REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ss8_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 1.732 124.553 122.820 0.001 0.000 2.561 3 A HA 0.491 4.811 4.320 -0.000 0.000 0.234 3 A C 0.341 177.928 177.584 0.005 0.000 1.055 3 A CA 0.530 52.571 52.037 0.008 0.000 0.756 3 A CB -0.078 18.929 19.000 0.012 0.000 0.986 3 A HN 0.652 nan 8.150 nan 0.000 0.505 4 K N 0.991 121.399 120.400 0.014 0.000 2.258 4 K HA 0.483 4.803 4.320 -0.000 0.000 0.236 4 K C -1.125 175.501 176.600 0.043 0.000 1.008 4 K CA -0.712 55.582 56.287 0.012 0.000 0.869 4 K CB 1.373 33.880 32.500 0.011 0.000 1.171 4 K HN 0.733 nan 8.250 nan 0.000 0.447 5 D N 0.778 121.216 120.400 0.064 0.000 2.391 5 D HA 0.376 5.015 4.640 -0.000 0.000 0.245 5 D C -1.289 175.157 176.300 0.243 0.000 1.069 5 D CA -0.599 53.499 54.000 0.164 0.000 0.831 5 D CB 1.401 42.324 40.800 0.205 0.000 1.204 5 D HN 0.073 nan 8.370 nan 0.000 0.503 6 V N 3.912 123.925 119.914 0.165 0.000 2.555 6 V HA 0.525 4.644 4.120 -0.000 0.000 0.302 6 V C 0.111 176.146 176.094 -0.097 0.000 1.038 6 V CA -0.776 61.544 62.300 0.033 0.000 0.887 6 V CB 1.930 33.734 31.823 -0.031 0.000 0.991 6 V HN 0.411 nan 8.190 nan 0.000 0.434 7 K N 3.026 123.234 120.400 -0.319 0.000 2.375 7 K HA 0.754 5.074 4.320 -0.000 0.000 0.249 7 K C -1.729 174.552 176.600 -0.532 0.000 0.942 7 K CA -0.519 55.531 56.287 -0.395 0.000 0.806 7 K CB 2.544 34.650 32.500 -0.657 0.000 1.227 7 K HN 0.464 nan 8.250 nan 0.000 0.430 8 F N -0.194 119.700 119.950 -0.093 0.000 2.593 8 F HA 0.405 4.932 4.527 -0.000 0.000 0.320 8 F C 1.245 177.011 175.800 -0.057 0.000 1.060 8 F CA -0.010 57.958 58.000 -0.053 0.000 0.940 8 F CB 1.677 40.656 39.000 -0.035 0.000 1.268 8 F HN 0.813 nan 8.300 nan 0.000 0.475 9 G N 1.944 110.846 108.800 0.170 0.000 2.684 9 G HA2 -0.455 3.504 3.960 -0.000 0.000 0.342 9 G HA3 -0.455 3.504 3.960 -0.000 0.000 0.342 9 G C 0.994 175.911 174.900 0.029 0.000 1.316 9 G CA 1.205 46.353 45.100 0.080 0.000 0.994 9 G HN 0.840 nan 8.290 nan 0.000 0.541 10 N N 0.815 119.527 118.700 0.019 0.000 2.137 10 N HA -0.097 4.642 4.740 -0.000 0.000 0.190 10 N C 1.625 177.123 175.510 -0.021 0.000 1.017 10 N CA 1.412 54.462 53.050 -0.000 0.000 0.859 10 N CB -0.196 38.291 38.487 0.000 0.000 1.002 10 N HN 0.516 nan 8.380 nan 0.000 0.428 11 D N 0.853 121.235 120.400 -0.030 0.000 2.123 11 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 11 D C 2.002 178.221 176.300 -0.135 0.000 0.992 11 D CA 1.086 55.038 54.000 -0.080 0.000 0.833 11 D CB -0.437 40.304 40.800 -0.098 0.000 0.954 11 D HN 0.312 nan 8.370 nan 0.000 0.455 12 A N 0.778 123.519 122.820 -0.131 0.000 1.902 12 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 12 A C 2.388 179.935 177.584 -0.062 0.000 1.181 12 A CA 2.123 54.075 52.037 -0.141 0.000 0.623 12 A CB -1.152 17.784 19.000 -0.108 0.000 0.818 12 A HN 0.298 nan 8.150 nan 0.000 0.443 13 G N 0.001 108.781 108.800 -0.033 0.000 2.491 13 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 13 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 13 G C 1.696 176.589 174.900 -0.011 0.000 1.180 13 G CA 2.397 47.490 45.100 -0.012 0.000 0.774 13 G HN 1.140 nan 8.290 nan 0.000 0.562 14 V N -1.164 118.738 119.914 -0.020 0.000 2.515 14 V HA 0.005 4.125 4.120 -0.000 0.000 0.250 14 V C 2.431 178.521 176.094 -0.006 0.000 1.058 14 V CA 2.255 64.548 62.300 -0.012 0.000 1.064 14 V CB -0.370 31.444 31.823 -0.015 0.000 0.675 14 V HN 0.131 nan 8.190 nan 0.000 0.461 15 K N 0.072 120.461 120.400 -0.018 0.000 2.097 15 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 15 K C 2.175 178.803 176.600 0.047 0.000 1.050 15 K CA 1.954 58.252 56.287 0.019 0.000 0.938 15 K CB -0.400 32.110 32.500 0.017 0.000 0.718 15 K HN 0.542 nan 8.250 nan 0.000 0.442 16 M N 0.291 119.913 119.600 0.037 0.000 2.254 16 M HA -0.107 4.372 4.480 -0.000 0.000 0.265 16 M C 2.108 178.426 176.300 0.030 0.000 1.066 16 M CA 0.780 56.105 55.300 0.042 0.000 1.123 16 M CB -0.208 32.413 32.600 0.035 0.000 1.388 16 M HN -0.003 nan 8.290 nan 0.000 0.425 17 L N 0.662 121.898 121.223 0.021 0.000 2.093 17 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 17 L C 2.351 179.232 176.870 0.019 0.000 1.085 17 L CA 1.824 56.675 54.840 0.017 0.000 0.755 17 L CB -0.448 41.618 42.059 0.012 0.000 0.904 17 L HN 0.141 nan 8.230 nan 0.000 0.435 18 R N -0.548 119.965 120.500 0.022 0.000 2.075 18 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 18 R C 2.245 178.560 176.300 0.024 0.000 1.126 18 R CA 1.116 57.229 56.100 0.022 0.000 0.963 18 R CB -1.052 29.262 30.300 0.024 0.000 0.858 18 R HN 0.557 nan 8.270 nan 0.000 0.435 19 G N 0.780 109.599 108.800 0.031 0.000 2.446 19 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 19 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 19 G C 1.470 176.383 174.900 0.021 0.000 1.168 19 G CA 0.872 45.989 45.100 0.029 0.000 0.771 19 G HN 0.144 nan 8.290 nan 0.000 0.551 20 V N 1.307 121.233 119.914 0.021 0.000 2.548 20 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 20 V C 2.583 178.686 176.094 0.015 0.000 1.055 20 V CA 1.630 63.940 62.300 0.017 0.000 1.065 20 V CB -0.399 31.435 31.823 0.018 0.000 0.681 20 V HN 0.302 nan 8.190 nan 0.000 0.462 21 N N 0.252 118.961 118.700 0.015 0.000 2.188 21 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 21 N C 1.768 177.285 175.510 0.012 0.000 1.018 21 N CA 1.177 54.235 53.050 0.013 0.000 0.858 21 N CB -0.263 38.231 38.487 0.012 0.000 0.989 21 N HN 0.353 nan 8.380 nan 0.000 0.426 22 V N 1.464 121.386 119.914 0.012 0.000 2.358 22 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 22 V C 2.357 178.457 176.094 0.009 0.000 1.047 22 V CA 0.906 63.212 62.300 0.011 0.000 1.035 22 V CB -0.502 31.328 31.823 0.011 0.000 0.658 22 V HN 0.188 nan 8.190 nan 0.000 0.452 23 L N 1.098 122.326 121.223 0.009 0.000 1.994 23 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 23 L C 2.399 179.273 176.870 0.007 0.000 1.071 23 L CA 2.597 57.441 54.840 0.007 0.000 0.745 23 L CB -0.908 41.155 42.059 0.007 0.000 0.892 23 L HN 0.184 nan 8.230 nan 0.000 0.431 24 A N -0.895 121.931 122.820 0.009 0.000 1.897 24 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 24 A C 1.954 179.544 177.584 0.009 0.000 1.181 24 A CA 1.553 53.596 52.037 0.010 0.000 0.620 24 A CB -0.846 18.161 19.000 0.012 0.000 0.821 24 A HN 0.555 nan 8.150 nan 0.000 0.443 25 D N 0.368 120.773 120.400 0.009 0.000 2.144 25 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 25 D C 2.144 178.449 176.300 0.007 0.000 0.984 25 D CA 1.473 55.477 54.000 0.008 0.000 0.834 25 D CB -0.358 40.447 40.800 0.008 0.000 0.955 25 D HN 0.438 nan 8.370 nan 0.000 0.465 26 A N 0.413 123.237 122.820 0.007 0.000 1.872 26 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 26 A C 2.499 180.086 177.584 0.005 0.000 1.187 26 A CA 0.930 52.971 52.037 0.006 0.000 0.614 26 A CB -0.706 18.297 19.000 0.005 0.000 0.826 26 A HN 0.141 nan 8.150 nan 0.000 0.442 27 V N 1.312 121.229 119.914 0.005 0.000 2.427 27 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 27 V C 2.579 178.676 176.094 0.006 0.000 1.051 27 V CA 2.294 64.597 62.300 0.005 0.000 1.048 27 V CB -0.603 31.223 31.823 0.004 0.000 0.666 27 V HN 0.849 nan 8.190 nan 0.000 0.456 28 K N 0.983 121.387 120.400 0.007 0.000 2.366 28 K HA -0.057 4.262 4.320 -0.000 0.000 0.198 28 K C 1.895 178.499 176.600 0.008 0.000 1.044 28 K CA 1.482 57.774 56.287 0.008 0.000 0.973 28 K CB -0.508 31.997 32.500 0.009 0.000 0.767 28 K HN 0.445 nan 8.250 nan 0.000 0.475 29 V N 0.768 120.686 119.914 0.007 0.000 2.688 29 V HA -0.221 3.899 4.120 -0.000 0.000 0.256 29 V C 2.257 178.355 176.094 0.006 0.000 1.084 29 V CA 2.182 64.485 62.300 0.006 0.000 1.103 29 V CB -1.494 30.333 31.823 0.006 0.000 0.688 29 V HN 0.575 nan 8.190 nan 0.000 0.480 30 T N -2.135 112.422 114.554 0.005 0.000 3.148 30 T HA 0.190 4.540 4.350 -0.000 0.000 0.253 30 T C 0.549 175.252 174.700 0.005 0.000 1.134 30 T CA 0.170 62.273 62.100 0.004 0.000 1.051 30 T CB -0.348 68.522 68.868 0.003 0.000 0.959 30 T HN 0.435 nan 8.240 nan 0.000 0.525 31 L N 2.398 123.625 121.223 0.007 0.000 2.319 31 L HA 0.591 4.931 4.340 -0.000 0.000 0.280 31 L C 0.706 177.581 176.870 0.009 0.000 1.099 31 L CA 1.405 56.250 54.840 0.009 0.000 0.828 31 L CB -0.247 41.819 42.059 0.011 0.000 1.150 31 L HN 0.646 nan 8.230 nan 0.000 0.442 32 G N 4.551 113.355 108.800 0.006 0.000 2.710 32 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.668 32 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.668 32 G C -2.027 172.872 174.900 -0.002 0.000 1.320 32 G CA -0.329 44.773 45.100 0.004 0.000 0.860 32 G HN 0.557 nan 8.290 nan 0.000 0.538 33 P HA 0.017 nan 4.420 nan 0.000 0.222 33 P C 0.971 178.264 177.300 -0.011 0.000 1.147 33 P CA 1.311 64.401 63.100 -0.017 0.000 0.790 33 P CB 0.057 31.737 31.700 -0.034 0.000 0.780 34 K N 0.030 120.429 120.400 -0.003 0.000 2.576 34 K HA 0.313 4.633 4.320 -0.000 0.000 0.209 34 K C 0.879 177.481 176.600 0.004 0.000 1.049 34 K CA -0.250 56.038 56.287 0.001 0.000 1.140 34 K CB -0.068 32.436 32.500 0.006 0.000 0.871 34 K HN 0.017 nan 8.250 nan 0.000 0.479 35 G N 0.909 109.710 108.800 0.003 0.000 2.559 35 G HA2 0.046 4.006 3.960 -0.000 0.000 0.235 35 G HA3 0.046 4.006 3.960 -0.000 0.000 0.235 35 G C -0.169 174.733 174.900 0.002 0.000 1.266 35 G CA -0.430 44.672 45.100 0.004 0.000 0.847 35 G HN 0.104 nan 8.290 nan 0.000 0.583 36 R N 0.876 121.378 120.500 0.004 0.000 2.643 36 R HA 0.274 4.614 4.340 -0.000 0.000 0.272 36 R C 0.169 176.470 176.300 0.003 0.000 0.995 36 R CA -1.007 55.095 56.100 0.003 0.000 1.032 36 R CB 0.567 30.869 30.300 0.004 0.000 1.126 36 R HN 0.556 nan 8.270 nan 0.000 0.505 37 N N 0.290 118.991 118.700 0.003 0.000 2.508 37 N HA 0.123 4.862 4.740 -0.000 0.000 0.264 37 N C -0.507 175.006 175.510 0.004 0.000 1.216 37 N CA -0.000 53.051 53.050 0.003 0.000 0.943 37 N CB 1.124 39.612 38.487 0.003 0.000 1.113 37 N HN 0.108 nan 8.380 nan 0.000 0.447 38 V N 1.850 121.766 119.914 0.004 0.000 2.495 38 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 38 V C 0.103 176.201 176.094 0.006 0.000 1.031 38 V CA -0.871 61.432 62.300 0.005 0.000 0.871 38 V CB 2.040 33.866 31.823 0.005 0.000 0.988 38 V HN 0.292 nan 8.190 nan 0.000 0.432 39 V N 6.380 126.298 119.914 0.007 0.000 2.383 39 V HA 0.425 4.545 4.120 -0.000 0.000 0.275 39 V C -0.150 175.950 176.094 0.010 0.000 1.036 39 V CA -0.339 61.966 62.300 0.008 0.000 0.889 39 V CB 1.093 32.921 31.823 0.007 0.000 0.985 39 V HN 0.605 nan 8.190 nan 0.000 0.459 40 L N 3.937 125.167 121.223 0.012 0.000 2.305 40 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 40 L C -0.033 176.849 176.870 0.020 0.000 1.013 40 L CA -0.585 54.263 54.840 0.014 0.000 0.819 40 L CB 1.541 43.608 42.059 0.013 0.000 1.227 40 L HN 0.477 nan 8.230 nan 0.000 0.417 41 D N 2.750 123.161 120.400 0.020 0.000 2.344 41 D HA 0.321 4.960 4.640 -0.000 0.000 0.244 41 D C -0.471 175.851 176.300 0.036 0.000 1.134 41 D CA 0.077 54.092 54.000 0.024 0.000 0.930 41 D CB 0.953 41.764 40.800 0.019 0.000 1.175 41 D HN 0.176 nan 8.370 nan 0.000 0.437 42 K N -0.066 120.363 120.400 0.049 0.000 2.469 42 K HA 0.310 4.630 4.320 -0.000 0.000 0.254 42 K C 0.472 177.120 176.600 0.079 0.000 0.939 42 K CA -0.646 55.689 56.287 0.080 0.000 0.812 42 K CB 1.658 34.231 32.500 0.121 0.000 1.301 42 K HN 0.231 nan 8.250 nan 0.000 0.433 43 S N 0.545 116.304 115.700 0.099 0.000 2.470 43 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 43 S C 1.594 176.260 174.600 0.111 0.000 1.006 43 S CA 0.144 58.396 58.200 0.087 0.000 0.934 43 S CB -0.241 63.011 63.200 0.085 0.000 0.778 43 S HN 0.540 nan 8.310 nan 0.000 0.517 44 F N 2.855 122.803 119.950 -0.004 0.000 2.161 44 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 44 F C 1.600 177.397 175.800 -0.004 0.000 1.089 44 F CA 1.051 59.049 58.000 -0.004 0.000 1.282 44 F CB -0.497 38.501 39.000 -0.004 0.000 1.010 44 F HN 0.346 nan 8.300 nan 0.000 0.485 45 G N -1.620 107.138 108.800 -0.070 0.000 2.680 45 G HA2 0.392 4.352 3.960 -0.000 0.000 0.092 45 G HA3 0.392 4.352 3.960 -0.000 0.000 0.092 45 G C -0.969 173.905 174.900 -0.042 0.000 1.097 45 G CA -0.169 44.853 45.100 -0.131 0.000 1.368 45 G HN 0.388 nan 8.290 nan 0.000 0.619 46 A N 1.900 124.703 122.820 -0.028 0.000 2.327 46 A HA 0.780 5.100 4.320 -0.000 0.000 0.283 46 A C -1.850 175.744 177.584 0.017 0.000 1.127 46 A CA -0.913 51.119 52.037 -0.008 0.000 0.810 46 A CB 0.082 19.076 19.000 -0.010 0.000 1.066 46 A HN 0.419 nan 8.150 nan 0.000 0.492 47 P HA 0.212 nan 4.420 nan 0.000 0.271 47 P C 0.008 177.323 177.300 0.026 0.000 1.233 47 P CA 0.088 63.202 63.100 0.024 0.000 0.789 47 P CB 0.403 32.112 31.700 0.015 0.000 0.951 48 T N -1.242 113.328 114.554 0.028 0.000 2.867 48 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 48 T C -0.123 174.587 174.700 0.016 0.000 1.000 48 T CA -0.758 61.357 62.100 0.025 0.000 1.042 48 T CB 0.109 68.996 68.868 0.030 0.000 0.973 48 T HN 0.190 nan 8.240 nan 0.000 0.465 49 I N 3.060 123.638 120.570 0.013 0.000 2.362 49 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 49 I C 0.400 176.521 176.117 0.007 0.000 0.994 49 I CA -0.521 60.785 61.300 0.009 0.000 1.158 49 I CB 1.913 39.917 38.000 0.007 0.000 1.315 49 I HN 0.751 nan 8.210 nan 0.000 0.451 50 T N 4.328 118.886 114.554 0.006 0.000 2.903 50 T HA 0.406 4.755 4.350 -0.000 0.000 0.299 50 T C 0.076 174.777 174.700 0.002 0.000 1.093 50 T CA -0.578 61.525 62.100 0.004 0.000 1.002 50 T CB 1.646 70.516 68.868 0.004 0.000 1.127 50 T HN 0.642 nan 8.240 nan 0.000 0.488 51 K N 1.341 121.741 120.400 0.001 0.000 2.387 51 K HA 0.180 4.500 4.320 -0.000 0.000 0.203 51 K C -0.337 176.263 176.600 -0.000 0.000 1.030 51 K CA -0.300 55.987 56.287 0.000 0.000 1.099 51 K CB 0.500 32.999 32.500 -0.001 0.000 0.863 51 K HN 0.430 nan 8.250 nan 0.000 0.529 52 D N 0.539 120.939 120.400 -0.001 0.000 2.393 52 D HA 0.064 4.704 4.640 -0.000 0.000 0.232 52 D C 0.991 177.290 176.300 -0.001 0.000 1.192 52 D CA -0.022 53.977 54.000 -0.002 0.000 0.882 52 D CB 1.310 42.108 40.800 -0.003 0.000 1.038 52 D HN 0.272 nan 8.370 nan 0.000 0.499 53 G N 2.650 111.450 108.800 0.000 0.000 2.443 53 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.219 53 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.219 53 G C 1.636 176.535 174.900 -0.001 0.000 1.131 53 G CA 0.352 45.452 45.100 0.001 0.000 0.775 53 G HN 0.478 nan 8.290 nan 0.000 0.547 54 V N 1.295 121.208 119.914 -0.003 0.000 2.295 54 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 54 V C 3.111 179.201 176.094 -0.006 0.000 1.049 54 V CA 2.300 64.597 62.300 -0.006 0.000 1.024 54 V CB -0.637 31.183 31.823 -0.005 0.000 0.648 54 V HN 0.391 nan 8.190 nan 0.000 0.447 55 S N -0.043 115.654 115.700 -0.005 0.000 2.370 55 S HA -0.195 4.274 4.470 -0.000 0.000 0.226 55 S C 1.987 176.585 174.600 -0.003 0.000 1.033 55 S CA 1.669 59.866 58.200 -0.004 0.000 1.011 55 S CB -0.372 62.827 63.200 -0.002 0.000 0.852 55 S HN 0.401 nan 8.310 nan 0.000 0.457 56 V N 2.280 122.193 119.914 -0.001 0.000 2.261 56 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 56 V C 2.746 178.839 176.094 -0.002 0.000 1.047 56 V CA 1.638 63.938 62.300 -0.000 0.000 1.015 56 V CB -1.470 30.354 31.823 0.001 0.000 0.642 56 V HN 0.548 nan 8.190 nan 0.000 0.446 57 A N 0.531 123.349 122.820 -0.004 0.000 1.915 57 A HA -0.359 3.961 4.320 -0.000 0.000 0.220 57 A C 2.412 179.991 177.584 -0.009 0.000 1.198 57 A CA 2.667 54.700 52.037 -0.006 0.000 0.647 57 A CB -0.731 18.264 19.000 -0.009 0.000 0.825 57 A HN 0.566 nan 8.150 nan 0.000 0.456 58 R N -0.853 119.641 120.500 -0.010 0.000 2.193 58 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 58 R C 1.228 177.522 176.300 -0.011 0.000 1.110 58 R CA 1.506 57.598 56.100 -0.013 0.000 0.988 58 R CB -0.113 30.178 30.300 -0.015 0.000 0.871 58 R HN 0.408 nan 8.270 nan 0.000 0.458 59 E N 0.366 120.562 120.200 -0.007 0.000 2.442 59 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 59 E C 0.150 176.747 176.600 -0.004 0.000 1.030 59 E CA 0.135 56.533 56.400 -0.004 0.000 0.869 59 E CB 0.247 29.947 29.700 0.000 0.000 0.857 59 E HN 0.267 nan 8.360 nan 0.000 0.505 60 I N 2.113 122.681 120.570 -0.004 0.000 2.436 60 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 60 I C 0.406 176.520 176.117 -0.005 0.000 1.083 60 I CA 0.263 61.562 61.300 -0.003 0.000 1.372 60 I CB 0.131 38.130 38.000 -0.001 0.000 1.408 60 I HN -0.068 nan 8.210 nan 0.000 0.516 61 E N 7.104 127.302 120.200 -0.004 0.000 2.308 61 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 61 E C -1.667 174.931 176.600 -0.004 0.000 0.890 61 E CA -0.637 55.759 56.400 -0.006 0.000 0.754 61 E CB 2.262 31.957 29.700 -0.009 0.000 1.207 61 E HN 0.446 nan 8.360 nan 0.000 0.426 62 L N 3.325 124.546 121.223 -0.004 0.000 2.334 62 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 62 L C 1.389 178.257 176.870 -0.003 0.000 1.020 62 L CA -0.444 54.397 54.840 0.001 0.000 0.812 62 L CB 1.714 43.778 42.059 0.008 0.000 1.264 62 L HN 0.760 nan 8.230 nan 0.000 0.439 63 E N 0.968 121.169 120.200 0.002 0.000 2.046 63 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 63 E C 0.552 177.152 176.600 -0.000 0.000 0.982 63 E CA 0.569 56.968 56.400 -0.001 0.000 0.800 63 E CB 0.249 29.952 29.700 0.005 0.000 0.756 63 E HN 0.665 nan 8.360 nan 0.000 0.449 64 D N 0.556 120.967 120.400 0.018 0.000 2.417 64 D HA -0.070 4.570 4.640 -0.000 0.000 0.250 64 D C 0.662 176.962 176.300 0.001 0.000 1.166 64 D CA 0.053 54.073 54.000 0.034 0.000 0.881 64 D CB 0.966 41.812 40.800 0.077 0.000 1.164 64 D HN 0.106 nan 8.370 nan 0.000 0.467 65 K N 3.721 124.075 120.400 -0.077 0.000 2.103 65 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 65 K C 1.955 178.408 176.600 -0.245 0.000 1.048 65 K CA 1.155 57.315 56.287 -0.212 0.000 0.930 65 K CB -0.377 31.912 32.500 -0.352 0.000 0.716 65 K HN 0.462 nan 8.250 nan 0.000 0.444 66 F N 2.177 122.117 119.950 -0.016 0.000 2.113 66 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 66 F C 2.493 178.285 175.800 -0.014 0.000 1.103 66 F CA 1.112 59.100 58.000 -0.020 0.000 1.248 66 F CB -0.596 38.391 39.000 -0.021 0.000 0.999 66 F HN 0.076 nan 8.300 nan 0.000 0.475 67 E N 0.190 120.493 120.200 0.171 0.000 2.038 67 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 67 E C 2.076 178.706 176.600 0.051 0.000 1.000 67 E CA 1.326 57.781 56.400 0.092 0.000 0.803 67 E CB -0.542 29.199 29.700 0.068 0.000 0.750 67 E HN 0.411 nan 8.360 nan 0.000 0.448 68 N N 0.549 119.264 118.700 0.024 0.000 2.205 68 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 68 N C 1.863 177.370 175.510 -0.005 0.000 1.015 68 N CA 1.009 54.059 53.050 -0.001 0.000 0.862 68 N CB -0.000 38.472 38.487 -0.024 0.000 0.986 68 N HN 0.192 nan 8.380 nan 0.000 0.429 69 M N -0.010 119.588 119.600 -0.003 0.000 2.132 69 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 69 M C 2.332 178.643 176.300 0.019 0.000 1.065 69 M CA 1.538 56.838 55.300 -0.001 0.000 1.122 69 M CB -0.492 32.108 32.600 0.001 0.000 1.365 69 M HN 0.186 nan 8.290 nan 0.000 0.411 70 G N 0.137 108.959 108.800 0.037 0.000 2.459 70 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 70 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 70 G C 1.605 176.516 174.900 0.020 0.000 1.183 70 G CA 1.148 46.267 45.100 0.032 0.000 0.776 70 G HN 0.540 nan 8.290 nan 0.000 0.552 71 A N 0.071 122.901 122.820 0.016 0.000 1.883 71 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 71 A C 2.416 180.001 177.584 0.001 0.000 1.186 71 A CA 2.172 54.214 52.037 0.009 0.000 0.624 71 A CB -0.425 18.579 19.000 0.007 0.000 0.822 71 A HN 0.350 nan 8.150 nan 0.000 0.444 72 Q N -0.889 118.910 119.800 -0.003 0.000 2.167 72 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 72 Q C 2.100 178.095 176.000 -0.008 0.000 0.970 72 Q CA 1.481 57.278 55.803 -0.010 0.000 0.855 72 Q CB -0.524 28.205 28.738 -0.015 0.000 0.911 72 Q HN 0.780 nan 8.270 nan 0.000 0.438 73 M N -0.250 119.349 119.600 -0.001 0.000 2.086 73 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 73 M C 2.222 178.524 176.300 0.003 0.000 1.067 73 M CA 1.269 56.571 55.300 0.003 0.000 1.116 73 M CB -0.220 32.387 32.600 0.012 0.000 1.348 73 M HN -0.025 nan 8.290 nan 0.000 0.407 74 V N 0.186 120.103 119.914 0.006 0.000 2.343 74 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 74 V C 2.108 178.198 176.094 -0.007 0.000 1.051 74 V CA 1.763 64.066 62.300 0.006 0.000 1.036 74 V CB -0.718 31.112 31.823 0.012 0.000 0.654 74 V HN 0.436 nan 8.190 nan 0.000 0.451 75 K N -0.281 120.112 120.400 -0.012 0.000 2.103 75 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 75 K C 2.297 178.873 176.600 -0.040 0.000 1.048 75 K CA 1.584 57.857 56.287 -0.023 0.000 0.930 75 K CB -0.169 32.319 32.500 -0.021 0.000 0.716 75 K HN 0.477 nan 8.250 nan 0.000 0.444 76 E N 0.454 120.632 120.200 -0.036 0.000 2.072 76 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 76 E C 1.885 178.434 176.600 -0.086 0.000 0.985 76 E CA 1.096 57.465 56.400 -0.051 0.000 0.801 76 E CB 0.279 29.957 29.700 -0.035 0.000 0.750 76 E HN 0.063 nan 8.360 nan 0.000 0.452 77 V N 0.814 120.687 119.914 -0.068 0.000 2.446 77 V HA -0.111 4.009 4.120 -0.000 0.000 0.244 77 V C 2.390 178.369 176.094 -0.191 0.000 1.039 77 V CA 1.358 63.598 62.300 -0.100 0.000 1.045 77 V CB -0.407 31.426 31.823 0.017 0.000 0.681 77 V HN 0.298 nan 8.190 nan 0.000 0.459 78 A N 0.918 123.681 122.820 -0.095 0.000 1.940 78 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 78 A C 2.477 179.973 177.584 -0.147 0.000 1.176 78 A CA 2.234 54.221 52.037 -0.083 0.000 0.631 78 A CB -0.711 18.271 19.000 -0.030 0.000 0.814 78 A HN 0.680 nan 8.150 nan 0.000 0.446 79 S N -0.560 115.053 115.700 -0.145 0.000 2.515 79 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 79 S C 1.582 176.056 174.600 -0.210 0.000 0.987 79 S CA 1.147 59.267 58.200 -0.132 0.000 0.936 79 S CB -0.274 62.874 63.200 -0.087 0.000 0.766 79 S HN 0.594 nan 8.310 nan 0.000 0.528 80 K N 1.235 121.398 120.400 -0.394 0.000 2.211 80 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 80 K C 2.433 178.716 176.600 -0.529 0.000 1.050 80 K CA 0.920 56.856 56.287 -0.584 0.000 0.945 80 K CB -0.454 31.447 32.500 -0.999 0.000 0.732 80 K HN 0.498 nan 8.250 nan 0.000 0.451 81 A N 2.000 124.569 122.820 -0.419 0.000 1.841 81 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 81 A C 1.857 179.441 177.584 -0.000 0.000 1.199 81 A CA 2.085 54.104 52.037 -0.030 0.000 0.621 81 A CB -0.860 18.180 19.000 0.067 0.000 0.835 81 A HN 0.259 nan 8.150 nan 0.000 0.445 82 N N 0.310 118.994 118.700 -0.027 0.000 2.091 82 N HA -0.172 4.567 4.740 -0.000 0.000 0.193 82 N C 1.279 176.787 175.510 -0.004 0.000 1.021 82 N CA 1.841 54.889 53.050 -0.002 0.000 0.862 82 N CB -0.304 38.179 38.487 -0.007 0.000 1.018 82 N HN 0.506 nan 8.380 nan 0.000 0.429 83 D N -0.130 120.245 120.400 -0.041 0.000 2.084 83 D HA -0.094 4.546 4.640 -0.000 0.000 0.194 83 D C 1.856 178.148 176.300 -0.014 0.000 0.990 83 D CA 1.440 55.419 54.000 -0.035 0.000 0.826 83 D CB -0.663 40.100 40.800 -0.062 0.000 0.971 83 D HN 0.308 nan 8.370 nan 0.000 0.453 84 A N 0.389 123.219 122.820 0.017 0.000 1.940 84 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 84 A C 2.056 179.663 177.584 0.037 0.000 1.176 84 A CA 2.531 54.604 52.037 0.060 0.000 0.631 84 A CB -0.249 18.856 19.000 0.175 0.000 0.814 84 A HN 0.281 nan 8.150 nan 0.000 0.446 85 A N -3.713 119.132 122.820 0.043 0.000 2.427 85 A HA 0.476 4.796 4.320 -0.000 0.000 0.225 85 A C 1.639 179.247 177.584 0.041 0.000 1.257 85 A CA 0.955 53.016 52.037 0.039 0.000 0.985 85 A CB -0.086 18.950 19.000 0.059 0.000 1.136 85 A HN 1.921 nan 8.150 nan 0.000 0.538 86 G N -0.766 108.063 108.800 0.049 0.000 2.157 86 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.248 86 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.248 86 G C -0.170 174.783 174.900 0.089 0.000 0.979 86 G CA 0.612 45.775 45.100 0.106 0.000 0.650 86 G HN 0.863 nan 8.290 nan 0.000 0.529 87 D N -2.979 117.456 120.400 0.058 0.000 2.738 87 D HA 0.579 5.219 4.640 -0.000 0.000 0.308 87 D C 0.936 177.260 176.300 0.039 0.000 1.311 87 D CA 1.367 55.393 54.000 0.043 0.000 0.799 87 D CB 0.458 41.283 40.800 0.041 0.000 1.332 87 D HN 1.339 nan 8.370 nan 0.000 0.441 88 G N -0.690 108.129 108.800 0.033 0.000 2.231 88 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 88 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 88 G C 1.082 176.002 174.900 0.032 0.000 0.996 88 G CA 0.832 45.956 45.100 0.040 0.000 0.645 88 G HN 0.537 nan 8.290 nan 0.000 0.498 89 T N 1.215 115.778 114.554 0.015 0.000 2.737 89 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 89 T C 2.537 177.242 174.700 0.008 0.000 1.038 89 T CA 2.385 64.486 62.100 0.001 0.000 1.144 89 T CB -0.452 68.408 68.868 -0.013 0.000 0.866 89 T HN 0.402 nan 8.240 nan 0.000 0.434 90 T N 1.747 116.306 114.554 0.009 0.000 2.788 90 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 90 T C 2.244 176.955 174.700 0.017 0.000 1.044 90 T CA 1.574 63.680 62.100 0.011 0.000 1.139 90 T CB -0.643 68.231 68.868 0.010 0.000 0.867 90 T HN 0.398 nan 8.240 nan 0.000 0.454 91 T N 2.094 116.661 114.554 0.023 0.000 2.708 91 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 91 T C 2.435 177.155 174.700 0.034 0.000 1.037 91 T CA 1.182 63.298 62.100 0.028 0.000 1.146 91 T CB -0.639 68.247 68.868 0.031 0.000 0.865 91 T HN 0.438 nan 8.240 nan 0.000 0.435 92 A N 1.358 124.204 122.820 0.042 0.000 1.948 92 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 92 A C 2.532 180.139 177.584 0.039 0.000 1.177 92 A CA 2.311 54.380 52.037 0.054 0.000 0.636 92 A CB -1.322 17.720 19.000 0.070 0.000 0.815 92 A HN 0.507 nan 8.150 nan 0.000 0.449 93 T N -0.686 113.883 114.554 0.026 0.000 2.777 93 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 93 T C 1.860 176.572 174.700 0.020 0.000 1.040 93 T CA 1.445 63.556 62.100 0.020 0.000 1.141 93 T CB -0.340 68.535 68.868 0.011 0.000 0.868 93 T HN 0.176 nan 8.240 nan 0.000 0.444 94 V N 1.555 121.482 119.914 0.020 0.000 2.358 94 V HA -0.082 4.038 4.120 -0.000 0.000 0.246 94 V C 2.479 178.586 176.094 0.021 0.000 1.047 94 V CA 1.310 63.622 62.300 0.019 0.000 1.035 94 V CB -0.699 31.135 31.823 0.018 0.000 0.658 94 V HN 0.425 nan 8.190 nan 0.000 0.452 95 L N 0.253 121.492 121.223 0.026 0.000 1.989 95 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 95 L C 2.808 179.695 176.870 0.027 0.000 1.071 95 L CA 1.837 56.694 54.840 0.027 0.000 0.749 95 L CB -0.972 41.107 42.059 0.033 0.000 0.890 95 L HN 0.364 nan 8.230 nan 0.000 0.431 96 A N -0.369 122.470 122.820 0.031 0.000 1.892 96 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 96 A C 2.286 179.884 177.584 0.023 0.000 1.188 96 A CA 2.154 54.209 52.037 0.030 0.000 0.631 96 A CB -0.763 18.257 19.000 0.033 0.000 0.822 96 A HN 0.561 nan 8.150 nan 0.000 0.447 97 Q N -0.695 119.117 119.800 0.020 0.000 2.181 97 Q HA -0.122 4.218 4.340 -0.000 0.000 0.205 97 Q C 2.018 178.027 176.000 0.016 0.000 0.980 97 Q CA 1.574 57.387 55.803 0.017 0.000 0.862 97 Q CB -0.294 28.453 28.738 0.015 0.000 0.905 97 Q HN 0.625 nan 8.270 nan 0.000 0.429 98 A N 0.213 123.043 122.820 0.016 0.000 1.935 98 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 98 A C 1.882 179.475 177.584 0.014 0.000 1.178 98 A CA 0.653 52.699 52.037 0.014 0.000 0.640 98 A CB -0.243 18.765 19.000 0.014 0.000 0.825 98 A HN 0.421 nan 8.150 nan 0.000 0.447 99 I N -0.501 120.079 120.570 0.016 0.000 2.333 99 I HA -0.158 4.011 4.170 -0.000 0.000 0.246 99 I C 2.218 178.344 176.117 0.015 0.000 1.106 99 I CA 0.930 62.239 61.300 0.016 0.000 1.411 99 I CB -0.233 37.777 38.000 0.018 0.000 1.082 99 I HN 0.247 nan 8.210 nan 0.000 0.420 100 I N 0.363 120.943 120.570 0.017 0.000 2.142 100 I HA -0.293 3.876 4.170 -0.000 0.000 0.240 100 I C 2.576 178.701 176.117 0.013 0.000 1.078 100 I CA 1.613 62.923 61.300 0.016 0.000 1.343 100 I CB -0.528 37.483 38.000 0.018 0.000 1.046 100 I HN 0.200 nan 8.210 nan 0.000 0.405 101 T N 0.278 114.840 114.554 0.013 0.000 2.665 101 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 101 T C 1.756 176.462 174.700 0.009 0.000 1.035 101 T CA 1.462 63.568 62.100 0.011 0.000 1.151 101 T CB -0.182 68.692 68.868 0.010 0.000 0.862 101 T HN 0.342 nan 8.240 nan 0.000 0.438 102 E N 0.330 120.535 120.200 0.010 0.000 2.230 102 E HA 0.066 4.416 4.350 -0.000 0.000 0.192 102 E C 2.523 179.128 176.600 0.009 0.000 0.987 102 E CA 0.638 57.043 56.400 0.008 0.000 0.841 102 E CB -0.544 29.161 29.700 0.008 0.000 0.783 102 E HN 0.558 nan 8.360 nan 0.000 0.481 103 G N 1.925 110.731 108.800 0.010 0.000 2.433 103 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 103 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 103 G C 1.710 176.616 174.900 0.010 0.000 1.186 103 G CA 0.503 45.609 45.100 0.010 0.000 0.779 103 G HN 0.158 nan 8.290 nan 0.000 0.543 104 L N -0.206 121.023 121.223 0.010 0.000 2.201 104 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 104 L C 2.804 179.679 176.870 0.007 0.000 1.105 104 L CA 0.978 55.823 54.840 0.009 0.000 0.775 104 L CB -0.268 41.796 42.059 0.009 0.000 0.913 104 L HN 0.158 nan 8.230 nan 0.000 0.440 105 K N 0.370 120.774 120.400 0.007 0.000 2.063 105 K HA -0.155 4.164 4.320 -0.000 0.000 0.208 105 K C 2.176 178.779 176.600 0.005 0.000 1.048 105 K CA 1.487 57.777 56.287 0.005 0.000 0.928 105 K CB -0.171 32.332 32.500 0.005 0.000 0.713 105 K HN 0.297 nan 8.250 nan 0.000 0.442 106 A N 0.031 122.855 122.820 0.006 0.000 2.014 106 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 106 A C 2.153 179.740 177.584 0.006 0.000 1.163 106 A CA 1.081 53.121 52.037 0.006 0.000 0.652 106 A CB -0.302 18.702 19.000 0.006 0.000 0.808 106 A HN 0.107 nan 8.150 nan 0.000 0.449 107 V N -0.147 119.771 119.914 0.007 0.000 2.307 107 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 107 V C 3.003 179.101 176.094 0.007 0.000 1.045 107 V CA 1.804 64.109 62.300 0.008 0.000 1.024 107 V CB -1.119 30.710 31.823 0.010 0.000 0.651 107 V HN 0.573 nan 8.190 nan 0.000 0.449 108 A N -0.086 122.737 122.820 0.006 0.000 2.070 108 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 108 A C 2.170 179.756 177.584 0.003 0.000 1.159 108 A CA 1.652 53.691 52.037 0.004 0.000 0.656 108 A CB -0.495 18.507 19.000 0.003 0.000 0.800 108 A HN 0.586 nan 8.150 nan 0.000 0.453 109 A N -1.865 120.957 122.820 0.003 0.000 2.238 109 A HA 0.425 4.745 4.320 -0.000 0.000 0.208 109 A C 1.683 179.269 177.584 0.003 0.000 1.177 109 A CA 1.112 53.151 52.037 0.003 0.000 0.804 109 A CB -0.804 18.198 19.000 0.003 0.000 0.823 109 A HN 1.811 nan 8.150 nan 0.000 0.482 110 G N -1.563 107.239 108.800 0.003 0.000 2.141 110 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 110 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 110 G C 0.133 175.035 174.900 0.004 0.000 0.984 110 G CA 0.282 45.383 45.100 0.003 0.000 0.660 110 G HN 0.392 nan 8.290 nan 0.000 0.525 111 M N 0.528 120.130 119.600 0.005 0.000 2.255 111 M HA 0.292 4.771 4.480 -0.000 0.000 0.336 111 M C 0.734 177.037 176.300 0.006 0.000 1.135 111 M CA -0.686 54.617 55.300 0.005 0.000 1.145 111 M CB 0.499 33.102 32.600 0.005 0.000 1.473 111 M HN 0.130 nan 8.290 nan 0.000 0.462 112 N N 2.446 121.149 118.700 0.006 0.000 2.438 112 N HA 0.073 4.813 4.740 -0.000 0.000 0.267 112 N C -2.084 173.431 175.510 0.008 0.000 1.222 112 N CA -1.258 51.796 53.050 0.007 0.000 0.930 112 N CB 1.000 39.491 38.487 0.006 0.000 1.083 112 N HN 0.284 nan 8.380 nan 0.000 0.476 113 P HA -0.123 nan 4.420 nan 0.000 0.216 113 P C 1.510 178.817 177.300 0.011 0.000 1.150 113 P CA 1.284 64.391 63.100 0.012 0.000 0.837 113 P CB 0.240 31.949 31.700 0.015 0.000 0.786 114 M N -0.856 118.750 119.600 0.010 0.000 2.132 114 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 114 M C 1.569 177.874 176.300 0.007 0.000 1.065 114 M CA 1.554 56.859 55.300 0.009 0.000 1.122 114 M CB -1.777 30.828 32.600 0.009 0.000 1.365 114 M HN -0.057 nan 8.290 nan 0.000 0.411 115 D N 0.226 120.630 120.400 0.007 0.000 2.097 115 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 115 D C 2.135 178.439 176.300 0.005 0.000 0.989 115 D CA 0.910 54.913 54.000 0.005 0.000 0.827 115 D CB -0.126 40.677 40.800 0.005 0.000 0.966 115 D HN 0.122 nan 8.370 nan 0.000 0.456 116 L N 1.387 122.614 121.223 0.006 0.000 2.021 116 L HA -0.194 4.145 4.340 -0.000 0.000 0.215 116 L C 2.263 179.137 176.870 0.007 0.000 1.074 116 L CA 1.587 56.431 54.840 0.007 0.000 0.760 116 L CB -0.964 41.099 42.059 0.008 0.000 0.889 116 L HN 0.056 nan 8.230 nan 0.000 0.433 117 K N -0.621 119.784 120.400 0.007 0.000 2.097 117 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 117 K C 2.306 178.909 176.600 0.004 0.000 1.050 117 K CA 1.180 57.471 56.287 0.007 0.000 0.938 117 K CB 0.040 32.545 32.500 0.008 0.000 0.718 117 K HN 0.068 nan 8.250 nan 0.000 0.442 118 R N -0.023 120.479 120.500 0.004 0.000 2.096 118 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 118 R C 2.208 178.509 176.300 0.001 0.000 1.127 118 R CA 1.808 57.909 56.100 0.002 0.000 0.968 118 R CB -0.592 29.709 30.300 0.002 0.000 0.861 118 R HN 0.377 nan 8.270 nan 0.000 0.440 119 G N 0.534 109.336 108.800 0.002 0.000 2.421 119 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 119 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 119 G C 1.425 176.327 174.900 0.002 0.000 1.171 119 G CA 1.007 46.109 45.100 0.002 0.000 0.775 119 G HN 0.290 nan 8.290 nan 0.000 0.543 120 I N 1.066 121.638 120.570 0.003 0.000 2.208 120 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 120 I C 2.255 178.372 176.117 -0.000 0.000 1.097 120 I CA 1.309 62.611 61.300 0.003 0.000 1.363 120 I CB -0.139 37.864 38.000 0.006 0.000 1.051 120 I HN 0.042 nan 8.210 nan 0.000 0.413 121 D N 0.530 120.929 120.400 -0.002 0.000 2.144 121 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 121 D C 2.077 178.373 176.300 -0.008 0.000 0.978 121 D CA 1.075 55.071 54.000 -0.007 0.000 0.833 121 D CB -0.156 40.640 40.800 -0.007 0.000 0.961 121 D HN 0.302 nan 8.370 nan 0.000 0.470 122 K N 0.657 121.054 120.400 -0.004 0.000 2.031 122 K HA -0.037 4.282 4.320 -0.000 0.000 0.205 122 K C 2.027 178.625 176.600 -0.004 0.000 1.049 122 K CA 1.104 57.389 56.287 -0.004 0.000 0.939 122 K CB -0.004 32.495 32.500 -0.002 0.000 0.717 122 K HN -0.006 nan 8.250 nan 0.000 0.438 123 A N 0.787 123.606 122.820 -0.002 0.000 1.908 123 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 123 A C 2.233 179.815 177.584 -0.003 0.000 1.181 123 A CA 1.746 53.783 52.037 -0.000 0.000 0.627 123 A CB -0.734 18.267 19.000 0.002 0.000 0.818 123 A HN 0.182 nan 8.150 nan 0.000 0.445 124 V N -0.378 119.532 119.914 -0.006 0.000 2.295 124 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 124 V C 2.747 178.832 176.094 -0.015 0.000 1.049 124 V CA 2.514 64.808 62.300 -0.011 0.000 1.024 124 V CB -1.321 30.492 31.823 -0.016 0.000 0.648 124 V HN 0.612 nan 8.190 nan 0.000 0.447 125 T N 0.143 114.688 114.554 -0.015 0.000 2.652 125 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 125 T C 1.942 176.636 174.700 -0.011 0.000 1.039 125 T CA 1.867 63.958 62.100 -0.016 0.000 1.153 125 T CB -0.295 68.565 68.868 -0.014 0.000 0.863 125 T HN 0.290 nan 8.240 nan 0.000 0.428 126 V N 1.692 121.602 119.914 -0.006 0.000 2.343 126 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 126 V C 2.863 178.956 176.094 -0.002 0.000 1.051 126 V CA 1.682 63.980 62.300 -0.003 0.000 1.036 126 V CB -1.215 30.607 31.823 -0.001 0.000 0.654 126 V HN 0.537 nan 8.190 nan 0.000 0.451 127 A N -0.422 122.397 122.820 -0.002 0.000 1.972 127 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 127 A C 2.373 179.957 177.584 -0.001 0.000 1.169 127 A CA 1.885 53.922 52.037 0.001 0.000 0.635 127 A CB -0.544 18.457 19.000 0.002 0.000 0.810 127 A HN 0.348 nan 8.150 nan 0.000 0.446 128 V N 0.006 119.916 119.914 -0.007 0.000 2.453 128 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 128 V C 2.320 178.411 176.094 -0.006 0.000 1.048 128 V CA 2.106 64.401 62.300 -0.009 0.000 1.049 128 V CB -0.753 31.058 31.823 -0.020 0.000 0.672 128 V HN 0.648 nan 8.190 nan 0.000 0.457 129 E N -0.261 119.936 120.200 -0.005 0.000 2.118 129 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 129 E C 2.253 178.854 176.600 0.002 0.000 0.992 129 E CA 1.250 57.649 56.400 -0.002 0.000 0.804 129 E CB -0.092 29.607 29.700 -0.002 0.000 0.741 129 E HN 0.578 nan 8.360 nan 0.000 0.458 130 E N 0.579 120.782 120.200 0.003 0.000 2.107 130 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 130 E C 2.267 178.873 176.600 0.009 0.000 0.982 130 E CA 0.525 56.930 56.400 0.007 0.000 0.809 130 E CB -0.089 29.617 29.700 0.009 0.000 0.756 130 E HN 0.332 nan 8.360 nan 0.000 0.459 131 L N 0.736 121.964 121.223 0.008 0.000 2.079 131 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 131 L C 2.640 179.515 176.870 0.009 0.000 1.081 131 L CA 1.254 56.100 54.840 0.010 0.000 0.752 131 L CB -0.264 41.799 42.059 0.007 0.000 0.896 131 L HN 0.056 nan 8.230 nan 0.000 0.433 132 K N -0.178 120.225 120.400 0.006 0.000 2.097 132 K HA -0.136 4.183 4.320 -0.000 0.000 0.205 132 K C 2.025 178.630 176.600 0.007 0.000 1.050 132 K CA 1.231 57.521 56.287 0.005 0.000 0.938 132 K CB -0.029 32.472 32.500 0.002 0.000 0.718 132 K HN 0.289 nan 8.250 nan 0.000 0.442 133 A N 0.271 123.096 122.820 0.008 0.000 2.016 133 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 133 A C 1.847 179.438 177.584 0.012 0.000 1.162 133 A CA 0.683 52.725 52.037 0.009 0.000 0.662 133 A CB -0.260 18.746 19.000 0.009 0.000 0.812 133 A HN 0.312 nan 8.150 nan 0.000 0.450 134 L N -0.351 120.881 121.223 0.015 0.000 2.395 134 L HA 0.130 4.470 4.340 -0.000 0.000 0.218 134 L C 1.319 178.200 176.870 0.018 0.000 1.130 134 L CA 0.804 55.656 54.840 0.019 0.000 0.826 134 L CB -0.260 41.812 42.059 0.022 0.000 0.941 134 L HN 0.271 nan 8.230 nan 0.000 0.451 135 S N -1.110 114.599 115.700 0.015 0.000 2.565 135 S HA 0.350 4.820 4.470 -0.000 0.000 0.276 135 S C -0.281 174.328 174.600 0.013 0.000 1.326 135 S CA -0.642 57.567 58.200 0.014 0.000 1.045 135 S CB 0.748 63.955 63.200 0.012 0.000 0.918 135 S HN -0.014 nan 8.310 nan 0.000 0.505 136 V N 7.365 127.287 119.914 0.014 0.000 2.435 136 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 136 V C -1.904 174.197 176.094 0.011 0.000 1.030 136 V CA -1.851 60.456 62.300 0.013 0.000 0.881 136 V CB 1.475 33.306 31.823 0.014 0.000 0.983 136 V HN 0.814 nan 8.190 nan 0.000 0.445 137 P HA 0.073 nan 4.420 nan 0.000 0.269 137 P C -0.576 176.729 177.300 0.008 0.000 1.209 137 P CA -0.132 62.973 63.100 0.008 0.000 0.776 137 P CB 0.684 32.389 31.700 0.007 0.000 0.876 138 C N 3.083 122.388 119.300 0.008 0.000 2.409 138 C HA 0.499 4.959 4.460 -0.000 0.000 0.297 138 C C 0.888 175.882 174.990 0.007 0.000 1.083 138 C CA 0.165 59.187 59.018 0.008 0.000 1.515 138 C CB -1.254 26.491 27.740 0.009 0.000 1.869 138 C HN 0.629 nan 8.230 nan 0.000 0.413 139 S N 1.611 117.314 115.700 0.006 0.000 2.893 139 S HA 0.241 4.711 4.470 -0.000 0.000 0.258 139 S C -0.352 174.251 174.600 0.005 0.000 1.034 139 S CA -0.289 57.914 58.200 0.005 0.000 1.167 139 S CB -0.148 63.055 63.200 0.005 0.000 1.137 139 S HN 0.868 nan 8.310 nan 0.000 0.650 140 D N 0.561 120.964 120.400 0.005 0.000 2.374 140 D HA 0.444 5.084 4.640 -0.000 0.000 0.239 140 D C 0.631 176.933 176.300 0.004 0.000 0.991 140 D CA -0.642 53.361 54.000 0.004 0.000 0.960 140 D CB 1.567 42.370 40.800 0.004 0.000 1.284 140 D HN -0.106 nan 8.370 nan 0.000 0.512 141 S N -0.174 115.528 115.700 0.004 0.000 2.387 141 S HA -0.181 4.288 4.470 -0.000 0.000 0.230 141 S C 1.526 176.128 174.600 0.004 0.000 1.035 141 S CA 1.326 59.528 58.200 0.004 0.000 1.014 141 S CB -0.155 63.047 63.200 0.003 0.000 0.836 141 S HN 0.427 nan 8.310 nan 0.000 0.466 142 K N 2.153 122.555 120.400 0.004 0.000 2.026 142 K HA 0.115 4.435 4.320 -0.000 0.000 0.208 142 K C 2.157 178.760 176.600 0.004 0.000 1.048 142 K CA 1.436 57.725 56.287 0.004 0.000 0.929 142 K CB -1.438 31.064 32.500 0.004 0.000 0.713 142 K HN 0.337 nan 8.250 nan 0.000 0.439 143 A N 1.266 124.089 122.820 0.005 0.000 1.933 143 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 143 A C 2.374 179.962 177.584 0.006 0.000 1.175 143 A CA 1.408 53.449 52.037 0.006 0.000 0.628 143 A CB -0.744 18.260 19.000 0.006 0.000 0.814 143 A HN 0.239 nan 8.150 nan 0.000 0.444 144 I N -0.340 120.234 120.570 0.006 0.000 2.179 144 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 144 I C 2.997 179.118 176.117 0.007 0.000 1.088 144 I CA 1.095 62.399 61.300 0.007 0.000 1.357 144 I CB -0.347 37.658 38.000 0.007 0.000 1.051 144 I HN 0.365 nan 8.210 nan 0.000 0.409 145 A N -0.054 122.769 122.820 0.005 0.000 1.908 145 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 145 A C 2.258 179.845 177.584 0.004 0.000 1.181 145 A CA 1.736 53.776 52.037 0.004 0.000 0.627 145 A CB -0.679 18.322 19.000 0.003 0.000 0.818 145 A HN 0.454 nan 8.150 nan 0.000 0.445 146 Q N -0.692 119.110 119.800 0.004 0.000 2.030 146 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 146 Q C 2.171 178.173 176.000 0.003 0.000 0.986 146 Q CA 1.924 57.729 55.803 0.003 0.000 0.843 146 Q CB -0.294 28.446 28.738 0.004 0.000 0.904 146 Q HN 0.482 nan 8.270 nan 0.000 0.420 147 V N -0.044 119.874 119.914 0.006 0.000 2.343 147 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 147 V C 2.158 178.256 176.094 0.007 0.000 1.051 147 V CA 1.909 64.214 62.300 0.007 0.000 1.036 147 V CB -1.099 30.730 31.823 0.010 0.000 0.654 147 V HN 0.571 nan 8.190 nan 0.000 0.451 148 G N -0.312 108.493 108.800 0.008 0.000 2.418 148 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 148 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 148 G C 1.816 176.717 174.900 0.002 0.000 1.158 148 G CA 1.663 46.767 45.100 0.007 0.000 0.771 148 G HN 0.536 nan 8.290 nan 0.000 0.545 149 T N -0.611 113.944 114.554 0.001 0.000 2.985 149 T HA 0.094 4.443 4.350 -0.000 0.000 0.266 149 T C 2.401 177.098 174.700 -0.004 0.000 1.076 149 T CA 0.793 62.892 62.100 -0.002 0.000 1.135 149 T CB -0.194 68.673 68.868 -0.002 0.000 0.890 149 T HN 0.234 nan 8.240 nan 0.000 0.480 150 I N 1.629 122.197 120.570 -0.003 0.000 2.202 150 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 150 I C 2.811 178.925 176.117 -0.005 0.000 1.091 150 I CA 1.359 62.656 61.300 -0.005 0.000 1.368 150 I CB -0.254 37.744 38.000 -0.003 0.000 1.058 150 I HN 0.286 nan 8.210 nan 0.000 0.410 151 S N 0.764 116.462 115.700 -0.002 0.000 2.423 151 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 151 S C 1.701 176.296 174.600 -0.009 0.000 1.014 151 S CA 0.959 59.158 58.200 -0.003 0.000 0.965 151 S CB -0.224 62.978 63.200 0.003 0.000 0.785 151 S HN 0.484 nan 8.310 nan 0.000 0.495 152 A N 1.477 124.292 122.820 -0.009 0.000 2.476 152 A HA 0.326 4.646 4.320 -0.000 0.000 0.263 152 A C 0.644 178.221 177.584 -0.013 0.000 1.342 152 A CA -0.422 51.608 52.037 -0.013 0.000 0.926 152 A CB -0.732 18.262 19.000 -0.011 0.000 1.019 152 A HN 0.460 nan 8.150 nan 0.000 0.515 153 N N 0.001 118.693 118.700 -0.013 0.000 2.758 153 N HA -0.198 4.541 4.740 -0.000 0.000 0.248 153 N C 0.059 175.562 175.510 -0.013 0.000 1.076 153 N CA 0.851 53.892 53.050 -0.014 0.000 0.696 153 N CB -1.090 37.388 38.487 -0.015 0.000 0.979 153 N HN 0.500 nan 8.380 nan 0.000 0.550 154 S N -1.099 114.594 115.700 -0.011 0.000 3.490 154 S HA -0.207 4.263 4.470 -0.000 0.000 0.301 154 S C -0.295 174.300 174.600 -0.009 0.000 1.233 154 S CA 1.067 59.260 58.200 -0.010 0.000 0.914 154 S CB -0.740 62.453 63.200 -0.012 0.000 1.047 154 S HN 0.692 nan 8.310 nan 0.000 0.602 155 D N 1.767 122.162 120.400 -0.008 0.000 2.453 155 D HA 0.337 4.977 4.640 -0.000 0.000 0.223 155 D C 1.168 177.465 176.300 -0.006 0.000 1.183 155 D CA -0.288 53.708 54.000 -0.007 0.000 0.933 155 D CB 0.573 41.368 40.800 -0.008 0.000 1.038 155 D HN 0.625 nan 8.370 nan 0.000 0.513 156 E N 0.903 121.100 120.200 -0.005 0.000 2.273 156 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 156 E C 1.201 177.799 176.600 -0.003 0.000 1.002 156 E CA 1.379 57.777 56.400 -0.003 0.000 0.828 156 E CB -0.228 29.470 29.700 -0.003 0.000 0.747 156 E HN 0.284 nan 8.360 nan 0.000 0.491 157 T N 0.426 114.978 114.554 -0.003 0.000 2.737 157 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 157 T C 1.973 176.672 174.700 -0.003 0.000 1.038 157 T CA 1.388 63.486 62.100 -0.003 0.000 1.144 157 T CB -0.312 68.554 68.868 -0.004 0.000 0.866 157 T HN 0.074 nan 8.240 nan 0.000 0.434 158 V N 1.491 121.403 119.914 -0.004 0.000 2.343 158 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 158 V C 2.848 178.942 176.094 -0.000 0.000 1.051 158 V CA 1.880 64.178 62.300 -0.003 0.000 1.036 158 V CB -1.441 30.378 31.823 -0.006 0.000 0.654 158 V HN 0.598 nan 8.190 nan 0.000 0.451 159 G N -0.415 108.385 108.800 -0.000 0.000 2.514 159 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 159 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 159 G C 1.637 176.539 174.900 0.002 0.000 1.198 159 G CA 1.207 46.309 45.100 0.002 0.000 0.780 159 G HN 0.435 nan 8.290 nan 0.000 0.565 160 K N -0.359 120.042 120.400 0.001 0.000 2.052 160 K HA -0.110 4.210 4.320 -0.000 0.000 0.215 160 K C 2.611 179.213 176.600 0.002 0.000 1.053 160 K CA 1.446 57.734 56.287 0.001 0.000 0.934 160 K CB -0.347 32.153 32.500 0.000 0.000 0.717 160 K HN 0.304 nan 8.250 nan 0.000 0.450 161 L N 0.731 121.955 121.223 0.002 0.000 1.994 161 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 161 L C 2.335 179.208 176.870 0.005 0.000 1.071 161 L CA 0.893 55.734 54.840 0.002 0.000 0.745 161 L CB -0.484 41.576 42.059 0.001 0.000 0.892 161 L HN 0.247 nan 8.230 nan 0.000 0.431 162 I N 0.312 120.886 120.570 0.007 0.000 2.145 162 I HA -0.352 3.818 4.170 -0.000 0.000 0.244 162 I C 2.817 178.939 176.117 0.009 0.000 1.075 162 I CA 1.949 63.255 61.300 0.011 0.000 1.332 162 I CB -1.558 36.450 38.000 0.013 0.000 1.033 162 I HN 0.255 nan 8.210 nan 0.000 0.410 163 A N 0.285 123.109 122.820 0.007 0.000 1.930 163 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 163 A C 2.284 179.870 177.584 0.005 0.000 1.175 163 A CA 1.538 53.578 52.037 0.006 0.000 0.627 163 A CB -0.592 18.411 19.000 0.005 0.000 0.815 163 A HN 0.488 nan 8.150 nan 0.000 0.443 164 E N -0.256 119.946 120.200 0.004 0.000 2.051 164 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 164 E C 2.369 178.971 176.600 0.003 0.000 0.991 164 E CA 0.921 57.323 56.400 0.003 0.000 0.799 164 E CB -0.302 29.400 29.700 0.002 0.000 0.748 164 E HN 0.607 nan 8.360 nan 0.000 0.449 165 A N 1.084 123.907 122.820 0.005 0.000 1.873 165 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 165 A C 2.166 179.753 177.584 0.005 0.000 1.193 165 A CA 1.731 53.771 52.037 0.005 0.000 0.629 165 A CB -0.546 18.459 19.000 0.008 0.000 0.826 165 A HN 0.185 nan 8.150 nan 0.000 0.447 166 M N -1.242 118.361 119.600 0.006 0.000 2.296 166 M HA -0.147 4.333 4.480 -0.000 0.000 0.265 166 M C 1.810 178.111 176.300 0.003 0.000 1.064 166 M CA 1.891 57.194 55.300 0.005 0.000 1.109 166 M CB -0.271 32.333 32.600 0.006 0.000 1.396 166 M HN 0.604 nan 8.290 nan 0.000 0.430 167 D N 0.109 120.510 120.400 0.003 0.000 2.123 167 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 167 D C 1.840 178.141 176.300 0.002 0.000 0.976 167 D CA 1.223 55.225 54.000 0.002 0.000 0.831 167 D CB 0.192 40.993 40.800 0.002 0.000 0.974 167 D HN 0.037 nan 8.370 nan 0.000 0.469 168 K N -0.986 119.415 120.400 0.002 0.000 2.211 168 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 168 K C 1.059 177.660 176.600 0.001 0.000 1.050 168 K CA 0.645 56.932 56.287 0.001 0.000 0.945 168 K CB 0.272 32.773 32.500 0.001 0.000 0.732 168 K HN 0.073 nan 8.250 nan 0.000 0.451 169 V N -0.983 118.932 119.914 0.001 0.000 3.440 169 V HA 0.309 4.428 4.120 -0.000 0.000 0.301 169 V C -0.494 175.601 176.094 0.000 0.000 1.555 169 V CA 0.407 62.707 62.300 0.001 0.000 1.095 169 V CB 0.641 32.465 31.823 0.001 0.000 0.936 169 V HN 0.448 nan 8.190 nan 0.000 0.452 170 G N 0.945 109.746 108.800 0.001 0.000 2.692 170 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 170 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 170 G C 0.090 174.990 174.900 0.000 0.000 1.243 170 G CA 0.076 45.176 45.100 0.000 0.000 0.782 170 G HN 0.269 nan 8.290 nan 0.000 0.625 171 K N 0.118 120.518 120.400 0.000 0.000 2.148 171 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 171 K C 1.786 178.385 176.600 -0.002 0.000 1.050 171 K CA 1.622 57.909 56.287 0.001 0.000 0.942 171 K CB 0.023 32.524 32.500 0.001 0.000 0.724 171 K HN 0.382 nan 8.250 nan 0.000 0.446 172 E N 0.288 120.487 120.200 -0.003 0.000 2.489 172 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 172 E C 0.658 177.255 176.600 -0.007 0.000 1.057 172 E CA 0.013 56.409 56.400 -0.006 0.000 0.866 172 E CB -0.029 29.668 29.700 -0.005 0.000 0.916 172 E HN 0.288 nan 8.360 nan 0.000 0.500 173 G N 0.364 109.162 108.800 -0.004 0.000 2.651 173 G HA2 0.218 4.177 3.960 -0.000 0.000 0.260 173 G HA3 0.218 4.177 3.960 -0.000 0.000 0.260 173 G C -0.394 174.503 174.900 -0.006 0.000 1.216 173 G CA -0.309 44.789 45.100 -0.004 0.000 0.913 173 G HN 0.128 nan 8.290 nan 0.000 0.535 174 V N 0.699 120.610 119.914 -0.005 0.000 2.383 174 V HA 0.684 4.804 4.120 -0.000 0.000 0.275 174 V C -0.326 175.766 176.094 -0.003 0.000 1.036 174 V CA -0.746 61.549 62.300 -0.008 0.000 0.889 174 V CB 0.289 32.105 31.823 -0.011 0.000 0.985 174 V HN 0.458 nan 8.190 nan 0.000 0.459 175 I N 6.602 127.171 120.570 -0.000 0.000 2.498 175 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 175 I C 0.262 176.388 176.117 0.015 0.000 1.032 175 I CA -0.364 60.941 61.300 0.008 0.000 1.073 175 I CB 2.408 40.417 38.000 0.015 0.000 1.251 175 I HN 0.780 nan 8.210 nan 0.000 0.426 176 T N 2.481 117.043 114.554 0.013 0.000 2.927 176 T HA 0.811 5.161 4.350 -0.000 0.000 0.286 176 T C -0.505 174.205 174.700 0.017 0.000 1.040 176 T CA -0.852 61.259 62.100 0.018 0.000 1.010 176 T CB 2.226 71.100 68.868 0.009 0.000 1.177 176 T HN 0.214 nan 8.240 nan 0.000 0.546 177 V N 0.677 120.600 119.914 0.016 0.000 2.656 177 V HA 0.629 4.749 4.120 -0.000 0.000 0.307 177 V C -0.527 175.569 176.094 0.003 0.000 1.051 177 V CA -0.806 61.499 62.300 0.008 0.000 0.893 177 V CB 1.574 33.400 31.823 0.005 0.000 0.999 177 V HN 1.000 nan 8.190 nan 0.000 0.426 178 E N 1.094 121.293 120.200 -0.001 0.000 2.410 178 E HA 0.436 4.785 4.350 -0.000 0.000 0.269 178 E C -1.563 175.034 176.600 -0.005 0.000 0.937 178 E CA -1.106 55.292 56.400 -0.003 0.000 0.793 178 E CB 1.729 31.426 29.700 -0.004 0.000 1.314 178 E HN 0.660 nan 8.360 nan 0.000 0.447 179 D N 0.778 121.175 120.400 -0.005 0.000 2.472 179 D HA 0.167 4.807 4.640 -0.000 0.000 0.237 179 D C 0.258 176.555 176.300 -0.005 0.000 1.141 179 D CA 0.459 54.456 54.000 -0.005 0.000 0.875 179 D CB 0.645 41.442 40.800 -0.005 0.000 1.192 179 D HN 0.478 nan 8.370 nan 0.000 0.450 180 G N -0.340 108.457 108.800 -0.005 0.000 2.588 180 G HA2 0.362 4.321 3.960 -0.000 0.000 0.281 180 G HA3 0.362 4.321 3.960 -0.000 0.000 0.281 180 G C 0.764 175.661 174.900 -0.004 0.000 1.236 180 G CA -0.080 45.017 45.100 -0.004 0.000 0.969 180 G HN 0.488 nan 8.290 nan 0.000 0.504 181 T N -3.684 110.867 114.554 -0.004 0.000 2.975 181 T HA 0.515 4.865 4.350 -0.000 0.000 0.257 181 T C 0.945 175.643 174.700 -0.003 0.000 1.003 181 T CA 0.730 62.828 62.100 -0.004 0.000 0.932 181 T CB 0.639 69.505 68.868 -0.004 0.000 1.087 181 T HN 1.132 nan 8.240 nan 0.000 0.512 182 G N 0.960 109.758 108.800 -0.003 0.000 2.793 182 G HA2 0.472 4.432 3.960 -0.000 0.000 0.248 182 G HA3 0.472 4.432 3.960 -0.000 0.000 0.248 182 G C -0.166 174.732 174.900 -0.003 0.000 1.198 182 G CA -0.132 44.967 45.100 -0.003 0.000 0.865 182 G HN 0.114 nan 8.290 nan 0.000 0.534 183 L N -0.082 121.139 121.223 -0.003 0.000 2.131 183 L HA 0.331 4.670 4.340 -0.000 0.000 0.206 183 L C 1.071 177.939 176.870 -0.003 0.000 1.087 183 L CA 1.277 56.116 54.840 -0.003 0.000 0.767 183 L CB -0.487 41.571 42.059 -0.003 0.000 0.917 183 L HN 0.336 nan 8.230 nan 0.000 0.441 184 Q N 1.412 121.210 119.800 -0.003 0.000 2.340 184 Q HA 0.117 4.457 4.340 -0.000 0.000 0.249 184 Q C -0.701 175.297 176.000 -0.003 0.000 0.957 184 Q CA -0.120 55.681 55.803 -0.003 0.000 0.882 184 Q CB 0.542 29.279 28.738 -0.002 0.000 1.235 184 Q HN 0.290 nan 8.270 nan 0.000 0.439 185 D N 1.880 122.278 120.400 -0.003 0.000 2.341 185 D HA 0.177 4.816 4.640 -0.000 0.000 0.245 185 D C -0.010 176.288 176.300 -0.002 0.000 1.106 185 D CA 0.109 54.108 54.000 -0.003 0.000 0.905 185 D CB 1.057 41.855 40.800 -0.002 0.000 1.202 185 D HN 0.313 nan 8.370 nan 0.000 0.426 186 E N 0.593 120.792 120.200 -0.002 0.000 2.343 186 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 186 E C -0.941 175.658 176.600 -0.001 0.000 0.895 186 E CA -1.071 55.328 56.400 -0.002 0.000 0.767 186 E CB 2.689 32.388 29.700 -0.002 0.000 1.248 186 E HN 0.110 nan 8.360 nan 0.000 0.440 187 L N 2.041 123.264 121.223 -0.001 0.000 2.439 187 L HA 0.421 4.761 4.340 -0.000 0.000 0.270 187 L C -1.960 174.909 176.870 -0.001 0.000 0.972 187 L CA -0.255 54.585 54.840 -0.000 0.000 0.836 187 L CB 1.406 43.465 42.059 0.000 0.000 1.255 187 L HN 0.560 nan 8.230 nan 0.000 0.404 188 D N 3.678 124.077 120.400 -0.001 0.000 2.596 188 D HA 0.518 5.158 4.640 -0.000 0.000 0.234 188 D C -1.117 175.183 176.300 -0.001 0.000 1.181 188 D CA -0.533 53.466 54.000 -0.001 0.000 0.856 188 D CB 2.039 42.838 40.800 -0.002 0.000 1.498 188 D HN 0.273 nan 8.370 nan 0.000 0.446 189 V N 0.304 120.217 119.914 -0.001 0.000 2.472 189 V HA 0.658 4.777 4.120 -0.000 0.000 0.290 189 V C -0.015 176.078 176.094 -0.001 0.000 1.037 189 V CA -0.670 61.630 62.300 -0.000 0.000 0.908 189 V CB 1.583 33.406 31.823 -0.000 0.000 0.985 189 V HN 0.552 nan 8.190 nan 0.000 0.454 190 V N 2.344 122.258 119.914 -0.001 0.000 3.159 190 V HA 0.496 4.616 4.120 -0.000 0.000 0.308 190 V C -0.715 175.380 176.094 0.001 0.000 1.190 190 V CA -0.792 61.507 62.300 -0.001 0.000 1.037 190 V CB 2.691 34.512 31.823 -0.003 0.000 1.060 190 V HN 0.899 nan 8.190 nan 0.000 0.437 191 E N 2.111 122.311 120.200 0.001 0.000 2.366 191 E HA 0.533 4.883 4.350 -0.000 0.000 0.266 191 E C 0.248 176.852 176.600 0.007 0.000 1.015 191 E CA 0.648 57.050 56.400 0.004 0.000 0.906 191 E CB 0.959 30.661 29.700 0.004 0.000 0.979 191 E HN 0.996 nan 8.360 nan 0.000 0.443 192 G N 1.134 109.942 108.800 0.013 0.000 2.428 192 G HA2 0.531 4.491 3.960 -0.000 0.000 0.304 192 G HA3 0.531 4.491 3.960 -0.000 0.000 0.304 192 G C -1.327 173.591 174.900 0.030 0.000 1.303 192 G CA -0.689 44.422 45.100 0.019 0.000 0.825 192 G HN 0.410 nan 8.290 nan 0.000 0.484 193 M N -0.015 119.610 119.600 0.041 0.000 2.523 193 M HA 0.492 4.972 4.480 -0.000 0.000 0.287 193 M C -2.143 174.195 176.300 0.063 0.000 1.160 193 M CA -0.566 54.775 55.300 0.068 0.000 0.902 193 M CB 2.399 35.067 32.600 0.113 0.000 1.752 193 M HN 0.746 nan 8.290 nan 0.000 0.504 194 Q N 3.746 123.583 119.800 0.062 0.000 2.337 194 Q HA 0.717 5.057 4.340 -0.000 0.000 0.270 194 Q C -2.053 174.006 176.000 0.098 0.000 1.043 194 Q CA -0.680 55.124 55.803 0.001 0.000 0.794 194 Q CB 1.814 30.525 28.738 -0.045 0.000 1.281 194 Q HN 0.563 nan 8.270 nan 0.000 0.446 195 F N -0.093 119.848 119.950 -0.015 0.000 2.593 195 F HA 0.551 5.077 4.527 -0.000 0.000 0.320 195 F C -0.733 175.056 175.800 -0.018 0.000 1.060 195 F CA -1.243 56.748 58.000 -0.015 0.000 0.940 195 F CB 1.159 40.152 39.000 -0.011 0.000 1.268 195 F HN 0.394 nan 8.300 nan 0.000 0.475 196 D N 1.738 122.251 120.400 0.188 0.000 2.994 196 D HA 0.228 4.868 4.640 -0.000 0.000 0.240 196 D C -0.559 175.792 176.300 0.085 0.000 1.195 196 D CA -0.016 54.025 54.000 0.068 0.000 0.957 196 D CB -0.075 40.761 40.800 0.059 0.000 1.105 196 D HN 0.180 nan 8.370 nan 0.000 0.477 197 R N 0.676 121.208 120.500 0.054 0.000 2.532 197 R HA 0.572 4.912 4.340 -0.000 0.000 0.297 197 R C 0.355 176.605 176.300 -0.083 0.000 0.984 197 R CA -0.735 55.404 56.100 0.065 0.000 0.884 197 R CB 1.820 32.299 30.300 0.298 0.000 1.182 197 R HN 0.255 nan 8.270 nan 0.000 0.442 198 G N 1.328 110.054 108.800 -0.124 0.000 2.537 198 G HA2 0.352 4.312 3.960 -0.000 0.000 0.297 198 G HA3 0.352 4.312 3.960 -0.000 0.000 0.297 198 G C -0.519 174.292 174.900 -0.148 0.000 1.310 198 G CA -0.480 44.463 45.100 -0.263 0.000 1.027 198 G HN 0.470 nan 8.290 nan 0.000 0.505 199 Y N -1.360 118.966 120.300 0.043 0.000 2.550 199 Y HA 0.292 4.842 4.550 -0.000 0.000 0.343 199 Y C 1.231 177.222 175.900 0.152 0.000 1.245 199 Y CA -0.917 57.248 58.100 0.108 0.000 1.462 199 Y CB 0.374 38.942 38.460 0.180 0.000 1.340 199 Y HN 0.188 nan 8.280 nan 0.000 0.604 200 L N 1.532 123.040 121.223 0.475 0.000 2.418 200 L HA 0.065 4.404 4.340 -0.000 0.000 0.218 200 L C 0.737 177.835 176.870 0.380 0.000 1.125 200 L CA 0.963 56.029 54.840 0.377 0.000 0.835 200 L CB -0.130 42.111 42.059 0.304 0.000 0.953 200 L HN 0.842 nan 8.230 nan 0.000 0.454 201 S N -2.289 113.673 115.700 0.436 0.000 2.546 201 S HA 0.414 4.883 4.470 -0.000 0.000 0.274 201 S C -2.337 172.147 174.600 -0.193 0.000 1.121 201 S CA -1.267 56.979 58.200 0.077 0.000 0.887 201 S CB 1.838 64.970 63.200 -0.112 0.000 1.094 201 S HN -0.258 nan 8.310 nan 0.000 0.474 202 P HA -0.041 nan 4.420 nan 0.000 0.226 202 P C 0.317 177.174 177.300 -0.739 0.000 1.146 202 P CA 1.035 63.683 63.100 -0.754 0.000 0.773 202 P CB -0.226 31.130 31.700 -0.573 0.000 0.772 203 Y N -2.662 117.360 120.300 -0.464 0.000 2.475 203 Y HA 0.031 4.581 4.550 -0.000 0.000 0.289 203 Y C 1.813 177.477 175.900 -0.393 0.000 1.121 203 Y CA 0.463 58.306 58.100 -0.428 0.000 1.257 203 Y CB -1.202 36.998 38.460 -0.434 0.000 1.026 203 Y HN -0.084 nan 8.280 nan 0.000 0.555 204 F N -0.052 119.855 119.950 -0.072 0.000 2.451 204 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 204 F C 0.966 176.707 175.800 -0.098 0.000 1.101 204 F CA -0.175 57.791 58.000 -0.055 0.000 1.436 204 F CB -0.961 38.022 39.000 -0.029 0.000 1.074 204 F HN -0.146 nan 8.300 nan 0.000 0.553 205 I N 2.864 123.392 120.570 -0.071 0.000 2.948 205 I HA -0.187 3.983 4.170 -0.000 0.000 0.284 205 I C 0.889 176.993 176.117 -0.022 0.000 1.181 205 I CA 0.248 61.495 61.300 -0.088 0.000 1.372 205 I CB -0.091 37.791 38.000 -0.197 0.000 1.443 205 I HN 0.214 nan 8.210 nan 0.000 0.554 206 N N 5.753 124.462 118.700 0.014 0.000 2.280 206 N HA -0.010 4.730 4.740 -0.000 0.000 0.192 206 N C 0.046 175.554 175.510 -0.004 0.000 1.109 206 N CA 0.215 53.271 53.050 0.009 0.000 0.855 206 N CB 0.346 38.848 38.487 0.026 0.000 0.974 206 N HN 0.399 nan 8.380 nan 0.000 0.482 207 K N 1.119 121.517 120.400 -0.003 0.000 2.679 207 K HA 0.241 4.561 4.320 -0.000 0.000 0.188 207 K C -2.089 174.505 176.600 -0.010 0.000 1.055 207 K CA -1.666 54.618 56.287 -0.005 0.000 1.006 207 K CB 2.042 34.545 32.500 0.005 0.000 1.317 207 K HN 0.017 nan 8.250 nan 0.000 0.584 208 P HA -0.176 nan 4.420 nan 0.000 0.221 208 P C 0.313 177.602 177.300 -0.018 0.000 1.145 208 P CA 1.285 64.367 63.100 -0.029 0.000 0.795 208 P CB 0.443 32.117 31.700 -0.044 0.000 0.775 209 E N -0.522 119.670 120.200 -0.014 0.000 2.107 209 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 209 E C 1.765 178.364 176.600 -0.003 0.000 0.982 209 E CA 1.360 57.754 56.400 -0.011 0.000 0.809 209 E CB -1.360 28.332 29.700 -0.013 0.000 0.756 209 E HN 0.220 nan 8.360 nan 0.000 0.459 210 T N -0.652 113.906 114.554 0.006 0.000 3.081 210 T HA 0.191 4.541 4.350 -0.000 0.000 0.255 210 T C 1.280 176.005 174.700 0.041 0.000 1.113 210 T CA 0.475 62.590 62.100 0.024 0.000 1.082 210 T CB 0.090 68.976 68.868 0.030 0.000 0.939 210 T HN 0.394 nan 8.240 nan 0.000 0.506 211 G N 1.762 110.580 108.800 0.029 0.000 2.273 211 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.280 211 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.280 211 G C 0.065 175.021 174.900 0.092 0.000 1.047 211 G CA 0.062 45.187 45.100 0.041 0.000 0.869 211 G HN 0.900 nan 8.290 nan 0.000 0.502 212 A N -1.218 121.645 122.820 0.071 0.000 2.350 212 A HA 0.919 5.239 4.320 -0.000 0.000 0.318 212 A C -0.074 177.555 177.584 0.076 0.000 1.132 212 A CA -0.345 51.754 52.037 0.104 0.000 0.811 212 A CB 2.059 21.105 19.000 0.076 0.000 1.313 212 A HN 1.217 nan 8.150 nan 0.000 0.454 213 V N 1.014 120.994 119.914 0.109 0.000 2.398 213 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 213 V C -0.087 176.037 176.094 0.051 0.000 1.026 213 V CA -0.314 62.034 62.300 0.081 0.000 0.868 213 V CB 1.085 32.979 31.823 0.117 0.000 0.982 213 V HN 0.916 nan 8.190 nan 0.000 0.443 214 E N 4.502 124.722 120.200 0.034 0.000 2.244 214 E HA 0.627 4.977 4.350 -0.000 0.000 0.260 214 E C -1.636 174.971 176.600 0.012 0.000 0.884 214 E CA -0.502 55.909 56.400 0.018 0.000 0.777 214 E CB 1.623 31.331 29.700 0.015 0.000 1.197 214 E HN 0.623 nan 8.360 nan 0.000 0.416 215 L N 3.185 124.410 121.223 0.003 0.000 2.362 215 L HA 0.514 4.854 4.340 -0.000 0.000 0.271 215 L C -0.228 176.635 176.870 -0.013 0.000 1.002 215 L CA -0.941 53.899 54.840 -0.001 0.000 0.818 215 L CB 1.876 43.934 42.059 -0.002 0.000 1.298 215 L HN 0.385 nan 8.230 nan 0.000 0.420 216 E N 1.371 121.562 120.200 -0.016 0.000 2.151 216 E HA 0.275 4.625 4.350 -0.000 0.000 0.275 216 E C -0.282 176.287 176.600 -0.051 0.000 0.936 216 E CA -0.582 55.801 56.400 -0.029 0.000 0.777 216 E CB 1.711 31.398 29.700 -0.021 0.000 1.108 216 E HN 0.619 nan 8.360 nan 0.000 0.401 217 S N 1.769 117.426 115.700 -0.073 0.000 3.614 217 S HA -0.119 4.351 4.470 -0.000 0.000 0.360 217 S C -2.163 172.325 174.600 -0.187 0.000 1.023 217 S CA 0.340 58.463 58.200 -0.128 0.000 1.114 217 S CB -1.254 61.871 63.200 -0.126 0.000 0.907 217 S HN 0.487 nan 8.310 nan 0.000 0.470 218 P HA 0.415 nan 4.420 nan 0.000 0.278 218 P C 0.095 177.309 177.300 -0.143 0.000 1.238 218 P CA -0.529 62.515 63.100 -0.094 0.000 0.794 218 P CB 0.424 32.111 31.700 -0.022 0.000 0.955 219 F N 1.673 121.623 119.950 0.001 0.000 2.418 219 F HA 0.285 4.812 4.527 -0.000 0.000 0.341 219 F C 1.044 176.845 175.800 0.001 0.000 1.120 219 F CA 0.309 58.310 58.000 0.001 0.000 1.232 219 F CB 0.268 39.268 39.000 0.001 0.000 1.175 219 F HN 0.099 nan 8.300 nan 0.000 0.569 220 I N 4.192 124.896 120.570 0.222 0.000 2.439 220 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 220 I C -1.220 174.957 176.117 0.099 0.000 1.021 220 I CA -0.809 60.565 61.300 0.123 0.000 1.091 220 I CB 1.692 39.745 38.000 0.088 0.000 1.242 220 I HN 0.263 nan 8.210 nan 0.000 0.439 221 L N 8.403 129.666 121.223 0.066 0.000 2.264 221 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 221 L C -1.089 175.797 176.870 0.026 0.000 1.044 221 L CA -0.081 54.781 54.840 0.036 0.000 0.807 221 L CB 0.752 42.822 42.059 0.018 0.000 1.192 221 L HN 0.445 nan 8.230 nan 0.000 0.425 222 L N 6.338 127.571 121.223 0.017 0.000 2.276 222 L HA 0.792 5.132 4.340 -0.000 0.000 0.286 222 L C -0.020 176.848 176.870 -0.003 0.000 1.024 222 L CA -0.321 54.520 54.840 0.003 0.000 0.826 222 L CB 1.321 43.378 42.059 -0.003 0.000 1.211 222 L HN 0.801 nan 8.230 nan 0.000 0.422 223 A N 1.853 124.671 122.820 -0.004 0.000 2.375 223 A HA 0.414 4.734 4.320 -0.000 0.000 0.291 223 A C -0.851 176.730 177.584 -0.006 0.000 1.160 223 A CA -0.540 51.495 52.037 -0.004 0.000 0.747 223 A CB 0.901 19.902 19.000 0.002 0.000 1.170 223 A HN 0.666 nan 8.150 nan 0.000 0.458 224 D N 2.624 123.019 120.400 -0.009 0.000 2.508 224 D HA 0.450 5.090 4.640 -0.000 0.000 0.224 224 D C -0.059 176.241 176.300 -0.001 0.000 1.171 224 D CA 0.457 54.452 54.000 -0.009 0.000 1.006 224 D CB -0.442 40.349 40.800 -0.015 0.000 1.073 224 D HN 0.671 nan 8.370 nan 0.000 0.513 225 K N 0.119 120.522 120.400 0.005 0.000 3.076 225 K HA 0.173 4.493 4.320 -0.000 0.000 0.314 225 K C -1.540 175.070 176.600 0.016 0.000 1.113 225 K CA -1.056 55.238 56.287 0.011 0.000 0.860 225 K CB 0.350 32.855 32.500 0.008 0.000 1.435 225 K HN -0.095 nan 8.250 nan 0.000 0.374 226 K N 1.539 121.951 120.400 0.020 0.000 2.276 226 K HA 0.352 4.672 4.320 -0.000 0.000 0.283 226 K C -0.454 176.160 176.600 0.024 0.000 1.044 226 K CA -0.398 55.904 56.287 0.025 0.000 0.944 226 K CB 0.638 33.154 32.500 0.026 0.000 1.012 226 K HN 0.405 nan 8.250 nan 0.000 0.472 227 I N 3.068 123.656 120.570 0.029 0.000 2.310 227 I HA 0.012 4.182 4.170 -0.000 0.000 0.287 227 I C 0.674 176.811 176.117 0.034 0.000 1.073 227 I CA 0.055 61.373 61.300 0.029 0.000 1.216 227 I CB 1.175 39.193 38.000 0.030 0.000 1.415 227 I HN 0.676 nan 8.210 nan 0.000 0.480 228 S N 3.618 119.335 115.700 0.028 0.000 2.412 228 S HA 0.143 4.613 4.470 -0.000 0.000 0.223 228 S C 0.842 175.458 174.600 0.026 0.000 1.048 228 S CA 0.167 58.384 58.200 0.028 0.000 0.954 228 S CB 0.115 63.328 63.200 0.023 0.000 0.840 228 S HN 0.587 nan 8.310 nan 0.000 0.503 229 N N 1.501 120.214 118.700 0.021 0.000 2.524 229 N HA 0.262 5.002 4.740 -0.000 0.000 0.283 229 N C 0.364 175.885 175.510 0.020 0.000 1.142 229 N CA -0.130 52.931 53.050 0.018 0.000 0.984 229 N CB 1.473 39.968 38.487 0.013 0.000 1.155 229 N HN 0.104 nan 8.380 nan 0.000 0.467 230 I N 1.870 122.451 120.570 0.019 0.000 3.030 230 I HA -0.045 4.124 4.170 -0.000 0.000 0.270 230 I C 1.822 177.946 176.117 0.012 0.000 1.211 230 I CA 0.365 61.677 61.300 0.019 0.000 1.479 230 I CB 0.180 38.192 38.000 0.021 0.000 1.105 230 I HN 0.428 nan 8.210 nan 0.000 0.447 231 R N 1.073 121.579 120.500 0.009 0.000 2.119 231 R HA -0.239 4.101 4.340 -0.000 0.000 0.246 231 R C 1.823 178.125 176.300 0.003 0.000 1.146 231 R CA 2.184 58.288 56.100 0.005 0.000 0.962 231 R CB -0.401 29.902 30.300 0.005 0.000 0.863 231 R HN 0.551 nan 8.270 nan 0.000 0.442 232 E N -0.135 120.068 120.200 0.005 0.000 2.268 232 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 232 E C 1.883 178.483 176.600 -0.001 0.000 0.995 232 E CA 0.709 57.110 56.400 0.002 0.000 0.836 232 E CB -0.010 29.693 29.700 0.004 0.000 0.763 232 E HN 0.245 nan 8.360 nan 0.000 0.491 233 M N 0.599 120.201 119.600 0.003 0.000 2.134 233 M HA -0.022 4.457 4.480 -0.000 0.000 0.262 233 M C 2.402 178.699 176.300 -0.005 0.000 1.076 233 M CA 1.101 56.402 55.300 0.002 0.000 1.143 233 M CB -0.914 31.693 32.600 0.011 0.000 1.346 233 M HN 0.126 nan 8.290 nan 0.000 0.421 234 L N 0.520 121.742 121.223 -0.002 0.000 2.040 234 L HA -0.281 4.059 4.340 -0.000 0.000 0.228 234 L C -0.355 176.506 176.870 -0.014 0.000 1.092 234 L CA 2.061 56.898 54.840 -0.005 0.000 0.805 234 L CB -2.872 39.185 42.059 -0.003 0.000 0.905 234 L HN 0.187 nan 8.230 nan 0.000 0.443 235 P HA -0.155 nan 4.420 nan 0.000 0.216 235 P C 1.835 179.112 177.300 -0.039 0.000 1.150 235 P CA 1.685 64.770 63.100 -0.025 0.000 0.843 235 P CB -0.050 31.636 31.700 -0.023 0.000 0.787 236 V N 0.127 120.016 119.914 -0.041 0.000 2.346 236 V HA -0.153 3.966 4.120 -0.000 0.000 0.244 236 V C 2.846 178.903 176.094 -0.062 0.000 1.037 236 V CA 1.199 63.461 62.300 -0.063 0.000 1.029 236 V CB -1.316 30.472 31.823 -0.058 0.000 0.663 236 V HN -0.010 nan 8.190 nan 0.000 0.454 237 L N -0.071 121.132 121.223 -0.034 0.000 2.081 237 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 237 L C 2.625 179.484 176.870 -0.019 0.000 1.080 237 L CA 1.835 56.664 54.840 -0.018 0.000 0.754 237 L CB -0.453 41.605 42.059 -0.001 0.000 0.893 237 L HN 0.466 nan 8.230 nan 0.000 0.433 238 E N -0.353 119.833 120.200 -0.023 0.000 2.046 238 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 238 E C 2.282 178.862 176.600 -0.033 0.000 0.982 238 E CA 0.985 57.373 56.400 -0.020 0.000 0.800 238 E CB -0.162 29.528 29.700 -0.017 0.000 0.756 238 E HN 0.470 nan 8.360 nan 0.000 0.449 239 A N 0.899 123.684 122.820 -0.058 0.000 1.978 239 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 239 A C 2.411 179.926 177.584 -0.114 0.000 1.170 239 A CA 1.152 53.137 52.037 -0.086 0.000 0.636 239 A CB -0.519 18.411 19.000 -0.117 0.000 0.810 239 A HN 0.121 nan 8.150 nan 0.000 0.448 240 V N -0.580 119.267 119.914 -0.111 0.000 2.407 240 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 240 V C 2.994 179.103 176.094 0.025 0.000 1.041 240 V CA 1.657 63.910 62.300 -0.077 0.000 1.040 240 V CB -0.991 30.806 31.823 -0.043 0.000 0.671 240 V HN 0.591 nan 8.190 nan 0.000 0.455 241 A N -0.788 122.041 122.820 0.014 0.000 2.019 241 A HA -0.211 4.108 4.320 -0.000 0.000 0.219 241 A C 2.299 179.901 177.584 0.030 0.000 1.164 241 A CA 1.677 53.731 52.037 0.029 0.000 0.644 241 A CB -0.401 18.610 19.000 0.018 0.000 0.805 241 A HN 0.467 nan 8.150 nan 0.000 0.449 242 K N -0.656 119.754 120.400 0.016 0.000 2.155 242 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 242 K C 1.874 178.499 176.600 0.042 0.000 1.052 242 K CA 0.917 57.215 56.287 0.018 0.000 0.948 242 K CB -0.141 32.358 32.500 -0.001 0.000 0.728 242 K HN 0.438 nan 8.250 nan 0.000 0.448 243 A N -0.068 122.796 122.820 0.072 0.000 2.218 243 A HA 0.161 4.481 4.320 -0.000 0.000 0.209 243 A C 1.320 178.978 177.584 0.124 0.000 1.168 243 A CA 0.901 53.017 52.037 0.132 0.000 0.804 243 A CB -0.180 18.984 19.000 0.274 0.000 0.834 243 A HN 0.420 nan 8.150 nan 0.000 0.482 244 G N -0.632 108.226 108.800 0.097 0.000 2.168 244 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 244 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 244 G C 0.290 175.237 174.900 0.079 0.000 0.977 244 G CA 0.982 46.125 45.100 0.073 0.000 0.659 244 G HN 0.603 nan 8.290 nan 0.000 0.533 245 K N 1.008 121.485 120.400 0.128 0.000 2.095 245 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 245 K C -1.807 174.869 176.600 0.125 0.000 0.977 245 K CA -1.761 54.587 56.287 0.101 0.000 0.900 245 K CB 1.528 34.062 32.500 0.056 0.000 1.060 245 K HN 0.084 nan 8.250 nan 0.000 0.449 246 P HA 0.173 nan 4.420 nan 0.000 0.279 246 P C -1.351 176.014 177.300 0.109 0.000 1.282 246 P CA -0.520 62.625 63.100 0.075 0.000 0.788 246 P CB 0.576 32.298 31.700 0.037 0.000 1.139 247 L N 0.100 121.369 121.223 0.076 0.000 2.464 247 L HA 0.532 4.872 4.340 -0.000 0.000 0.266 247 L C -1.575 175.306 176.870 0.018 0.000 0.965 247 L CA -0.929 53.960 54.840 0.081 0.000 0.833 247 L CB 1.657 43.763 42.059 0.078 0.000 1.296 247 L HN 0.137 nan 8.230 nan 0.000 0.405 248 L N 5.910 127.149 121.223 0.028 0.000 2.282 248 L HA 0.620 4.960 4.340 -0.000 0.000 0.288 248 L C -1.024 175.849 176.870 0.005 0.000 1.033 248 L CA -0.157 54.679 54.840 -0.007 0.000 0.807 248 L CB 1.101 43.171 42.059 0.018 0.000 1.209 248 L HN 0.477 nan 8.230 nan 0.000 0.423 249 I N 7.107 127.658 120.570 -0.032 0.000 2.312 249 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 249 I C -0.272 175.855 176.117 0.016 0.000 1.008 249 I CA -0.217 61.078 61.300 -0.008 0.000 1.226 249 I CB 1.054 39.039 38.000 -0.024 0.000 1.371 249 I HN 0.554 nan 8.210 nan 0.000 0.468 250 I N 6.000 126.592 120.570 0.036 0.000 2.359 250 I HA 0.592 4.762 4.170 -0.000 0.000 0.284 250 I C 0.269 176.396 176.117 0.016 0.000 1.018 250 I CA -0.192 61.136 61.300 0.047 0.000 1.173 250 I CB 1.390 39.422 38.000 0.054 0.000 1.326 250 I HN 0.656 nan 8.210 nan 0.000 0.462 251 A N 4.505 127.338 122.820 0.021 0.000 2.486 251 A HA 0.451 4.771 4.320 -0.000 0.000 0.289 251 A C 0.831 178.426 177.584 0.018 0.000 1.176 251 A CA -0.553 51.492 52.037 0.014 0.000 0.757 251 A CB 1.457 20.469 19.000 0.021 0.000 1.337 251 A HN 0.724 nan 8.150 nan 0.000 0.423 252 E N -0.531 119.678 120.200 0.016 0.000 2.070 252 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 252 E C -0.280 176.343 176.600 0.038 0.000 1.004 252 E CA 1.854 58.268 56.400 0.024 0.000 0.805 252 E CB 0.114 29.829 29.700 0.025 0.000 0.744 252 E HN 0.603 nan 8.360 nan 0.000 0.451 253 D N -2.074 118.350 120.400 0.040 0.000 2.648 253 D HA 0.240 4.880 4.640 -0.000 0.000 0.244 253 D C -1.925 174.406 176.300 0.053 0.000 1.244 253 D CA -0.545 53.485 54.000 0.050 0.000 0.772 253 D CB 2.235 43.063 40.800 0.047 0.000 1.379 253 D HN -0.121 nan 8.370 nan 0.000 0.428 254 V N 2.226 122.181 119.914 0.068 0.000 2.447 254 V HA 0.444 4.564 4.120 -0.000 0.000 0.292 254 V C -0.082 176.062 176.094 0.083 0.000 1.021 254 V CA -0.632 61.713 62.300 0.075 0.000 0.850 254 V CB 1.539 33.416 31.823 0.090 0.000 1.005 254 V HN 0.424 nan 8.190 nan 0.000 0.426 255 E N 2.237 122.477 120.200 0.066 0.000 2.232 255 E HA 0.584 4.934 4.350 -0.000 0.000 0.264 255 E C 1.284 177.918 176.600 0.056 0.000 0.973 255 E CA -0.011 56.425 56.400 0.059 0.000 0.849 255 E CB 1.951 31.677 29.700 0.044 0.000 1.198 255 E HN 0.712 nan 8.360 nan 0.000 0.407 256 G N 1.767 110.597 108.800 0.049 0.000 3.572 256 G HA2 -0.474 3.485 3.960 -0.000 0.000 0.316 256 G HA3 -0.474 3.485 3.960 -0.000 0.000 0.316 256 G C 1.230 176.154 174.900 0.039 0.000 1.312 256 G CA 1.571 46.695 45.100 0.041 0.000 1.364 256 G HN 0.666 nan 8.290 nan 0.000 1.234 257 E N 1.005 121.225 120.200 0.034 0.000 2.000 257 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 257 E C 3.055 179.677 176.600 0.037 0.000 1.011 257 E CA 1.763 58.180 56.400 0.029 0.000 0.836 257 E CB -0.663 29.051 29.700 0.024 0.000 0.778 257 E HN 0.538 nan 8.360 nan 0.000 0.462 258 A N 0.992 123.838 122.820 0.044 0.000 2.015 258 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 258 A C 2.176 179.807 177.584 0.079 0.000 1.163 258 A CA 1.216 53.284 52.037 0.052 0.000 0.646 258 A CB -0.535 18.494 19.000 0.048 0.000 0.806 258 A HN 0.348 nan 8.150 nan 0.000 0.448 259 L N -0.001 121.276 121.223 0.091 0.000 1.976 259 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 259 L C 2.668 179.603 176.870 0.108 0.000 1.071 259 L CA 2.420 57.341 54.840 0.135 0.000 0.746 259 L CB -1.008 41.128 42.059 0.128 0.000 0.890 259 L HN 0.314 nan 8.230 nan 0.000 0.432 260 A N -1.625 121.231 122.820 0.060 0.000 1.986 260 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 260 A C 2.202 179.793 177.584 0.012 0.000 1.171 260 A CA 2.420 54.469 52.037 0.021 0.000 0.640 260 A CB -1.256 17.750 19.000 0.009 0.000 0.811 260 A HN 0.609 nan 8.150 nan 0.000 0.451 261 T N 0.392 114.967 114.554 0.035 0.000 2.770 261 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 261 T C 1.832 176.563 174.700 0.052 0.000 1.039 261 T CA 1.328 63.446 62.100 0.030 0.000 1.142 261 T CB -0.397 68.491 68.868 0.033 0.000 0.868 261 T HN 0.394 nan 8.240 nan 0.000 0.435 262 L N 0.934 122.220 121.223 0.105 0.000 2.012 262 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 262 L C 2.730 179.704 176.870 0.173 0.000 1.073 262 L CA 0.997 55.944 54.840 0.178 0.000 0.748 262 L CB -1.081 41.145 42.059 0.278 0.000 0.891 262 L HN 0.109 nan 8.230 nan 0.000 0.431 263 V N -0.227 119.733 119.914 0.077 0.000 2.278 263 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 263 V C 2.377 178.392 176.094 -0.132 0.000 1.062 263 V CA 2.004 64.215 62.300 -0.148 0.000 1.038 263 V CB -0.399 31.300 31.823 -0.206 0.000 0.646 263 V HN 0.258 nan 8.190 nan 0.000 0.447 264 V N -0.364 119.497 119.914 -0.088 0.000 2.719 264 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 264 V C 1.854 177.922 176.094 -0.043 0.000 1.065 264 V CA 1.866 64.111 62.300 -0.092 0.000 1.086 264 V CB -0.821 30.954 31.823 -0.079 0.000 0.700 264 V HN 0.605 nan 8.190 nan 0.000 0.467 265 N N 0.018 118.719 118.700 0.001 0.000 2.422 265 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 265 N C 1.856 177.388 175.510 0.037 0.000 1.080 265 N CA 1.156 54.218 53.050 0.019 0.000 0.893 265 N CB 0.247 38.753 38.487 0.031 0.000 0.973 265 N HN 0.645 nan 8.380 nan 0.000 0.456 266 T N -1.822 112.768 114.554 0.061 0.000 3.051 266 T HA 0.069 4.419 4.350 -0.000 0.000 0.255 266 T C 1.789 176.506 174.700 0.028 0.000 1.085 266 T CA 0.036 62.181 62.100 0.076 0.000 1.109 266 T CB 0.050 69.021 68.868 0.171 0.000 0.921 266 T HN -0.074 nan 8.240 nan 0.000 0.488 267 M N 1.330 120.920 119.600 -0.018 0.000 2.108 267 M HA 0.147 4.627 4.480 -0.000 0.000 0.261 267 M C 2.234 178.509 176.300 -0.043 0.000 1.066 267 M CA 1.537 56.800 55.300 -0.061 0.000 1.107 267 M CB -0.231 32.292 32.600 -0.129 0.000 1.356 267 M HN 0.091 nan 8.290 nan 0.000 0.406 268 R N -0.747 119.735 120.500 -0.030 0.000 2.313 268 R HA 0.192 4.532 4.340 -0.000 0.000 0.199 268 R C 1.024 177.320 176.300 -0.007 0.000 0.958 268 R CA 0.618 56.705 56.100 -0.021 0.000 1.047 268 R CB -0.183 30.106 30.300 -0.019 0.000 0.955 268 R HN 0.641 nan 8.270 nan 0.000 0.481 269 G N 1.010 109.812 108.800 0.003 0.000 2.153 269 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.252 269 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.252 269 G C 0.756 175.666 174.900 0.017 0.000 0.994 269 G CA 0.360 45.467 45.100 0.012 0.000 0.698 269 G HN 0.332 nan 8.290 nan 0.000 0.521 270 I N -0.853 119.727 120.570 0.016 0.000 2.179 270 I HA -0.039 4.131 4.170 -0.000 0.000 0.242 270 I C 1.013 177.146 176.117 0.027 0.000 1.088 270 I CA 1.715 63.026 61.300 0.018 0.000 1.357 270 I CB -0.139 37.869 38.000 0.014 0.000 1.051 270 I HN 0.139 nan 8.210 nan 0.000 0.409 271 V N -0.188 119.748 119.914 0.037 0.000 2.932 271 V HA 0.262 4.382 4.120 -0.000 0.000 0.307 271 V C -0.774 175.355 176.094 0.059 0.000 1.147 271 V CA -1.165 61.162 62.300 0.046 0.000 0.951 271 V CB 1.904 33.754 31.823 0.045 0.000 1.031 271 V HN -0.018 nan 8.190 nan 0.000 0.426 272 K N 2.436 122.871 120.400 0.058 0.000 2.250 272 K HA 0.593 4.913 4.320 -0.000 0.000 0.285 272 K C -0.694 175.943 176.600 0.061 0.000 1.097 272 K CA 0.116 56.443 56.287 0.066 0.000 0.913 272 K CB 0.834 33.365 32.500 0.052 0.000 1.179 272 K HN 0.528 nan 8.250 nan 0.000 0.462 273 V N 1.484 121.446 119.914 0.080 0.000 2.815 273 V HA 0.867 4.986 4.120 -0.000 0.000 0.314 273 V C -0.415 175.581 176.094 -0.162 0.000 1.064 273 V CA -1.096 61.205 62.300 0.003 0.000 0.952 273 V CB 1.894 33.735 31.823 0.031 0.000 1.020 273 V HN 0.726 nan 8.190 nan 0.000 0.439 274 A N 2.170 124.752 122.820 -0.398 0.000 2.539 274 A HA 1.002 5.322 4.320 -0.000 0.000 0.296 274 A C -0.764 176.428 177.584 -0.654 0.000 1.073 274 A CA -0.267 51.203 52.037 -0.945 0.000 0.700 274 A CB 1.976 20.690 19.000 -0.477 0.000 1.296 274 A HN 1.636 nan 8.150 nan 0.000 0.405 275 A N 0.545 122.908 122.820 -0.762 0.000 2.393 275 A HA 0.810 5.130 4.320 -0.000 0.000 0.306 275 A C -0.489 177.057 177.584 -0.062 0.000 1.050 275 A CA -0.068 51.818 52.037 -0.251 0.000 0.724 275 A CB 1.257 20.183 19.000 -0.124 0.000 1.248 275 A HN 2.315 nan 8.150 nan 0.000 0.424 276 V N -0.454 119.475 119.914 0.025 0.000 2.962 276 V HA 0.627 4.747 4.120 -0.000 0.000 0.313 276 V C -0.429 175.736 176.094 0.118 0.000 1.099 276 V CA -1.273 61.086 62.300 0.098 0.000 0.971 276 V CB 1.630 33.532 31.823 0.131 0.000 1.028 276 V HN 0.838 nan 8.190 nan 0.000 0.430 277 K N 2.338 122.812 120.400 0.123 0.000 2.436 277 K HA 0.537 4.857 4.320 -0.000 0.000 0.275 277 K C 0.551 177.210 176.600 0.099 0.000 0.999 277 K CA 0.421 56.767 56.287 0.100 0.000 0.980 277 K CB 1.048 33.602 32.500 0.090 0.000 0.919 277 K HN 1.113 nan 8.250 nan 0.000 0.484 278 A N 4.584 127.415 122.820 0.018 0.000 2.466 278 A HA 0.207 4.526 4.320 -0.000 0.000 0.238 278 A C -2.083 175.445 177.584 -0.093 0.000 1.074 278 A CA -0.979 51.000 52.037 -0.096 0.000 0.774 278 A CB -0.380 18.565 19.000 -0.092 0.000 1.015 278 A HN 0.434 nan 8.150 nan 0.000 0.498 279 P HA 0.483 nan 4.420 nan 0.000 0.282 279 P C 0.598 177.869 177.300 -0.048 0.000 1.249 279 P CA 1.254 64.285 63.100 -0.116 0.000 0.806 279 P CB 0.843 32.386 31.700 -0.261 0.000 0.984 280 G N 1.513 110.337 108.800 0.041 0.000 2.752 280 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.234 280 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.234 280 G C -0.775 174.215 174.900 0.150 0.000 1.367 280 G CA 0.008 45.156 45.100 0.081 0.000 0.879 280 G HN 0.703 nan 8.290 nan 0.000 0.563 281 F N -1.929 118.026 119.950 0.008 0.000 2.664 281 F HA 0.822 5.349 4.527 -0.000 0.000 0.329 281 F C 1.261 177.067 175.800 0.010 0.000 1.090 281 F CA 0.208 58.213 58.000 0.008 0.000 0.978 281 F CB 0.917 39.926 39.000 0.016 0.000 1.378 281 F HN 2.352 nan 8.300 nan 0.000 0.495 282 G N 1.351 110.176 108.800 0.041 0.000 2.660 282 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.321 282 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.321 282 G C 0.480 175.309 174.900 -0.118 0.000 1.246 282 G CA 1.037 46.103 45.100 -0.057 0.000 1.000 282 G HN 0.823 nan 8.290 nan 0.000 0.550 283 D N 1.016 121.318 120.400 -0.163 0.000 2.120 283 D HA -0.023 4.617 4.640 -0.000 0.000 0.202 283 D C 2.482 178.700 176.300 -0.136 0.000 0.972 283 D CA 1.456 55.385 54.000 -0.118 0.000 0.837 283 D CB -0.426 40.321 40.800 -0.088 0.000 0.989 283 D HN 0.720 nan 8.370 nan 0.000 0.469 284 R N 1.213 121.597 120.500 -0.194 0.000 2.316 284 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 284 R C 2.004 178.217 176.300 -0.144 0.000 1.137 284 R CA 1.091 57.089 56.100 -0.169 0.000 1.012 284 R CB -0.277 29.914 30.300 -0.181 0.000 0.859 284 R HN 0.100 nan 8.270 nan 0.000 0.474 285 R N 1.311 121.727 120.500 -0.139 0.000 2.057 285 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 285 R C 1.559 177.805 176.300 -0.090 0.000 1.136 285 R CA 1.265 57.305 56.100 -0.100 0.000 0.968 285 R CB -0.059 30.207 30.300 -0.057 0.000 0.863 285 R HN 0.233 nan 8.270 nan 0.000 0.433 286 K N 0.363 120.719 120.400 -0.073 0.000 2.044 286 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 286 K C 2.109 178.669 176.600 -0.066 0.000 1.049 286 K CA 1.857 58.109 56.287 -0.059 0.000 0.927 286 K CB -0.204 32.268 32.500 -0.046 0.000 0.713 286 K HN 0.254 nan 8.250 nan 0.000 0.443 287 A N 1.057 123.834 122.820 -0.072 0.000 1.898 287 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 287 A C 2.123 179.659 177.584 -0.079 0.000 1.181 287 A CA 1.481 53.477 52.037 -0.069 0.000 0.620 287 A CB -0.423 18.536 19.000 -0.069 0.000 0.819 287 A HN 0.187 nan 8.150 nan 0.000 0.442 288 M N -0.762 118.778 119.600 -0.101 0.000 2.175 288 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 288 M C 2.134 178.348 176.300 -0.143 0.000 1.063 288 M CA 1.105 56.330 55.300 -0.125 0.000 1.119 288 M CB -0.492 32.013 32.600 -0.158 0.000 1.377 288 M HN 0.378 nan 8.290 nan 0.000 0.415 289 L N 0.068 121.211 121.223 -0.134 0.000 2.043 289 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 289 L C 2.690 179.513 176.870 -0.078 0.000 1.075 289 L CA 1.377 56.147 54.840 -0.117 0.000 0.752 289 L CB -0.437 41.569 42.059 -0.089 0.000 0.891 289 L HN 0.323 nan 8.230 nan 0.000 0.432 290 Q N -0.046 119.716 119.800 -0.063 0.000 2.167 290 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 290 Q C 1.644 177.620 176.000 -0.040 0.000 0.970 290 Q CA 1.569 57.346 55.803 -0.044 0.000 0.855 290 Q CB -0.118 28.598 28.738 -0.038 0.000 0.911 290 Q HN 0.408 nan 8.270 nan 0.000 0.438 291 D N -0.176 120.193 120.400 -0.052 0.000 2.092 291 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 291 D C 1.838 178.120 176.300 -0.030 0.000 0.994 291 D CA 1.462 55.437 54.000 -0.041 0.000 0.828 291 D CB -0.240 40.530 40.800 -0.050 0.000 0.963 291 D HN 0.358 nan 8.370 nan 0.000 0.450 292 I N 1.100 121.643 120.570 -0.046 0.000 2.286 292 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 292 I C 2.480 178.595 176.117 -0.003 0.000 1.115 292 I CA 0.942 62.230 61.300 -0.020 0.000 1.392 292 I CB -0.266 37.702 38.000 -0.053 0.000 1.065 292 I HN -0.077 nan 8.210 nan 0.000 0.418 293 A N 0.736 123.547 122.820 -0.014 0.000 1.851 293 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 293 A C 2.414 180.001 177.584 0.004 0.000 1.195 293 A CA 2.734 54.770 52.037 -0.002 0.000 0.622 293 A CB -1.289 17.706 19.000 -0.009 0.000 0.831 293 A HN 0.387 nan 8.150 nan 0.000 0.444 294 T N 0.346 114.899 114.554 -0.003 0.000 2.720 294 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 294 T C 1.803 176.506 174.700 0.005 0.000 1.037 294 T CA 1.281 63.381 62.100 0.000 0.000 1.144 294 T CB -0.366 68.499 68.868 -0.005 0.000 0.864 294 T HN 0.335 nan 8.240 nan 0.000 0.444 295 L N 1.384 122.611 121.223 0.007 0.000 2.083 295 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 295 L C 2.424 179.303 176.870 0.016 0.000 1.083 295 L CA 2.031 56.879 54.840 0.013 0.000 0.752 295 L CB -0.633 41.439 42.059 0.021 0.000 0.899 295 L HN 0.488 nan 8.230 nan 0.000 0.433 296 T N -4.873 109.693 114.554 0.020 0.000 3.054 296 T HA 0.240 4.590 4.350 -0.000 0.000 0.255 296 T C 1.137 175.854 174.700 0.028 0.000 1.035 296 T CA 0.363 62.478 62.100 0.024 0.000 0.941 296 T CB 0.416 69.306 68.868 0.036 0.000 1.026 296 T HN 0.451 nan 8.240 nan 0.000 0.533 297 G N 0.641 109.455 108.800 0.024 0.000 2.272 297 G HA2 0.075 4.034 3.960 -0.000 0.000 0.280 297 G HA3 0.075 4.034 3.960 -0.000 0.000 0.280 297 G C 0.304 175.227 174.900 0.038 0.000 1.067 297 G CA -0.167 44.950 45.100 0.027 0.000 0.902 297 G HN 1.038 nan 8.290 nan 0.000 0.500 298 G N -1.502 107.318 108.800 0.033 0.000 2.667 298 G HA2 0.836 4.796 3.960 -0.000 0.000 0.310 298 G HA3 0.836 4.796 3.960 -0.000 0.000 0.310 298 G C -0.362 174.549 174.900 0.019 0.000 1.259 298 G CA 0.126 45.248 45.100 0.037 0.000 1.019 298 G HN 0.660 nan 8.290 nan 0.000 0.496 299 T N -0.029 114.534 114.554 0.015 0.000 2.829 299 T HA 0.458 4.808 4.350 -0.000 0.000 0.280 299 T C -0.072 174.627 174.700 -0.001 0.000 0.999 299 T CA -0.346 61.756 62.100 0.004 0.000 0.983 299 T CB 1.823 70.692 68.868 0.002 0.000 0.968 299 T HN 0.359 nan 8.240 nan 0.000 0.446 300 V N 3.968 123.878 119.914 -0.007 0.000 2.508 300 V HA 0.262 4.382 4.120 -0.000 0.000 0.281 300 V C 0.325 176.413 176.094 -0.010 0.000 1.041 300 V CA -0.404 61.890 62.300 -0.011 0.000 1.016 300 V CB 0.173 31.985 31.823 -0.019 0.000 0.984 300 V HN 0.761 nan 8.190 nan 0.000 0.478 301 I N 5.302 125.866 120.570 -0.009 0.000 2.276 301 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 301 I C 0.362 176.474 176.117 -0.007 0.000 1.109 301 I CA 0.177 61.472 61.300 -0.008 0.000 1.229 301 I CB 0.477 38.472 38.000 -0.007 0.000 1.452 301 I HN 0.694 nan 8.210 nan 0.000 0.497 302 S N 2.849 118.544 115.700 -0.008 0.000 2.454 302 S HA 0.368 4.838 4.470 -0.000 0.000 0.306 302 S C 0.485 175.083 174.600 -0.005 0.000 1.100 302 S CA -0.907 57.289 58.200 -0.007 0.000 1.087 302 S CB 1.770 64.964 63.200 -0.009 0.000 1.019 302 S HN 0.593 nan 8.310 nan 0.000 0.480 303 E N 1.590 121.789 120.200 -0.002 0.000 2.418 303 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 303 E C 0.989 177.589 176.600 -0.001 0.000 1.026 303 E CA 0.702 57.102 56.400 -0.001 0.000 0.862 303 E CB -0.194 29.507 29.700 0.001 0.000 0.799 303 E HN 0.848 nan 8.360 nan 0.000 0.518 304 E N 1.033 121.232 120.200 -0.002 0.000 2.204 304 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 304 E C 1.571 178.169 176.600 -0.003 0.000 0.989 304 E CA 0.738 57.137 56.400 -0.002 0.000 0.824 304 E CB -0.121 29.577 29.700 -0.003 0.000 0.756 304 E HN 0.345 nan 8.360 nan 0.000 0.477 305 I N 0.509 121.077 120.570 -0.004 0.000 3.684 305 I HA 0.105 4.275 4.170 -0.000 0.000 0.304 305 I C 1.149 177.264 176.117 -0.004 0.000 1.278 305 I CA 0.299 61.596 61.300 -0.005 0.000 1.272 305 I CB -0.157 37.839 38.000 -0.006 0.000 1.029 305 I HN 0.245 nan 8.210 nan 0.000 0.458 306 G N 1.569 110.367 108.800 -0.003 0.000 2.143 306 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 306 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 306 G C 0.227 175.125 174.900 -0.003 0.000 0.991 306 G CA -0.135 44.964 45.100 -0.003 0.000 0.689 306 G HN 0.346 nan 8.290 nan 0.000 0.522 307 M N 0.394 119.991 119.600 -0.004 0.000 2.249 307 M HA 0.561 5.041 4.480 -0.000 0.000 0.351 307 M C 0.317 176.614 176.300 -0.005 0.000 1.180 307 M CA -0.015 55.282 55.300 -0.005 0.000 1.127 307 M CB 0.938 33.534 32.600 -0.006 0.000 1.546 307 M HN 0.248 nan 8.290 nan 0.000 0.461 308 E N 1.688 121.885 120.200 -0.006 0.000 2.235 308 E HA 0.342 4.691 4.350 -0.000 0.000 0.265 308 E C 0.191 176.786 176.600 -0.007 0.000 0.940 308 E CA -0.709 55.688 56.400 -0.005 0.000 0.819 308 E CB 2.062 31.759 29.700 -0.005 0.000 1.206 308 E HN 0.659 nan 8.360 nan 0.000 0.409 309 L N 1.252 122.471 121.223 -0.006 0.000 2.291 309 L HA -0.144 4.196 4.340 -0.000 0.000 0.214 309 L C 1.539 178.401 176.870 -0.013 0.000 1.120 309 L CA 1.082 55.917 54.840 -0.009 0.000 0.799 309 L CB -0.129 41.927 42.059 -0.005 0.000 0.925 309 L HN 0.589 nan 8.230 nan 0.000 0.446 310 E N 0.209 120.403 120.200 -0.011 0.000 2.072 310 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 310 E C 1.043 177.634 176.600 -0.016 0.000 0.982 310 E CA 0.892 57.284 56.400 -0.012 0.000 0.803 310 E CB 0.068 29.762 29.700 -0.009 0.000 0.755 310 E HN 0.208 nan 8.360 nan 0.000 0.453 311 K N 0.608 121.000 120.400 -0.015 0.000 3.226 311 K HA 0.369 4.689 4.320 -0.000 0.000 0.268 311 K C -0.790 175.798 176.600 -0.020 0.000 1.217 311 K CA -0.179 56.099 56.287 -0.016 0.000 1.242 311 K CB 0.591 33.084 32.500 -0.012 0.000 1.389 311 K HN -0.018 nan 8.250 nan 0.000 0.406 312 A N 1.161 123.965 122.820 -0.026 0.000 2.335 312 A HA 0.371 4.691 4.320 -0.000 0.000 0.304 312 A C 0.202 177.756 177.584 -0.050 0.000 1.118 312 A CA -0.677 51.340 52.037 -0.034 0.000 0.757 312 A CB 0.769 19.751 19.000 -0.031 0.000 1.188 312 A HN 0.281 nan 8.150 nan 0.000 0.460 313 T N -0.013 114.508 114.554 -0.055 0.000 2.888 313 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 313 T C 1.277 175.903 174.700 -0.123 0.000 1.013 313 T CA -0.598 61.455 62.100 -0.078 0.000 0.938 313 T CB 0.214 69.048 68.868 -0.057 0.000 1.298 313 T HN 0.326 nan 8.240 nan 0.000 0.580 314 L N -0.109 121.013 121.223 -0.170 0.000 2.083 314 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 314 L C 3.020 179.802 176.870 -0.146 0.000 1.083 314 L CA 1.645 56.310 54.840 -0.291 0.000 0.752 314 L CB -0.676 41.186 42.059 -0.329 0.000 0.899 314 L HN 0.856 nan 8.230 nan 0.000 0.433 315 E N 0.340 120.503 120.200 -0.062 0.000 2.130 315 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 315 E C 1.563 178.167 176.600 0.006 0.000 0.998 315 E CA 1.594 57.991 56.400 -0.005 0.000 0.806 315 E CB 0.108 29.804 29.700 -0.007 0.000 0.738 315 E HN 0.439 nan 8.360 nan 0.000 0.459 316 D N -0.302 120.088 120.400 -0.017 0.000 2.269 316 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 316 D C -0.050 176.260 176.300 0.017 0.000 0.963 316 D CA 0.424 54.421 54.000 -0.005 0.000 0.864 316 D CB 0.091 40.879 40.800 -0.020 0.000 0.936 316 D HN 0.122 nan 8.370 nan 0.000 0.505 317 L N 0.886 122.124 121.223 0.025 0.000 2.331 317 L HA 0.320 4.659 4.340 -0.000 0.000 0.278 317 L C 1.321 178.296 176.870 0.175 0.000 1.106 317 L CA -0.333 54.562 54.840 0.091 0.000 0.824 317 L CB 0.995 43.098 42.059 0.073 0.000 1.142 317 L HN -0.181 nan 8.230 nan 0.000 0.443 318 G N 2.151 111.035 108.800 0.140 0.000 2.634 318 G HA2 0.423 4.383 3.960 -0.000 0.000 0.255 318 G HA3 0.423 4.383 3.960 -0.000 0.000 0.255 318 G C -0.718 174.263 174.900 0.134 0.000 1.205 318 G CA -0.213 44.957 45.100 0.116 0.000 0.884 318 G HN 0.583 nan 8.290 nan 0.000 0.549 319 Q N -1.397 118.429 119.800 0.043 0.000 2.456 319 Q HA 0.633 4.973 4.340 -0.000 0.000 0.284 319 Q C -1.021 174.947 176.000 -0.053 0.000 1.061 319 Q CA -0.815 54.951 55.803 -0.061 0.000 0.799 319 Q CB 2.353 30.986 28.738 -0.176 0.000 1.445 319 Q HN 0.954 nan 8.270 nan 0.000 0.411 320 A N 1.442 124.214 122.820 -0.079 0.000 2.606 320 A HA 0.394 4.713 4.320 -0.000 0.000 0.293 320 A C -0.572 176.971 177.584 -0.068 0.000 1.082 320 A CA -0.617 51.389 52.037 -0.052 0.000 0.685 320 A CB 1.489 20.477 19.000 -0.021 0.000 1.284 320 A HN 0.785 nan 8.150 nan 0.000 0.408 321 K N -0.372 119.998 120.400 -0.050 0.000 2.211 321 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 321 K C 0.549 177.124 176.600 -0.041 0.000 1.050 321 K CA 1.141 57.399 56.287 -0.049 0.000 0.945 321 K CB 0.128 32.607 32.500 -0.035 0.000 0.732 321 K HN 0.526 nan 8.250 nan 0.000 0.451 322 R N -0.207 120.274 120.500 -0.032 0.000 2.604 322 R HA 0.189 4.529 4.340 -0.000 0.000 0.261 322 R C -1.891 174.397 176.300 -0.020 0.000 1.080 322 R CA -0.500 55.586 56.100 -0.024 0.000 0.917 322 R CB 2.076 32.365 30.300 -0.018 0.000 1.252 322 R HN -0.031 nan 8.270 nan 0.000 0.456 323 V N 0.090 119.993 119.914 -0.018 0.000 2.925 323 V HA 0.874 4.994 4.120 -0.000 0.000 0.311 323 V C -1.487 174.594 176.094 -0.022 0.000 1.104 323 V CA -0.619 61.668 62.300 -0.022 0.000 0.954 323 V CB 2.348 34.160 31.823 -0.017 0.000 1.022 323 V HN 0.422 nan 8.190 nan 0.000 0.427 324 V N 5.738 125.631 119.914 -0.036 0.000 2.569 324 V HA 0.580 4.700 4.120 -0.000 0.000 0.301 324 V C -0.374 175.696 176.094 -0.039 0.000 1.044 324 V CA -0.347 61.940 62.300 -0.021 0.000 0.874 324 V CB 1.597 33.411 31.823 -0.015 0.000 1.002 324 V HN 0.967 nan 8.190 nan 0.000 0.424 325 I N 1.344 121.919 120.570 0.007 0.000 2.509 325 I HA 0.694 4.864 4.170 -0.000 0.000 0.293 325 I C -0.519 175.654 176.117 0.094 0.000 1.020 325 I CA -0.554 60.754 61.300 0.013 0.000 1.088 325 I CB 2.076 40.101 38.000 0.041 0.000 1.267 325 I HN 0.392 nan 8.210 nan 0.000 0.430 326 N N 3.576 122.263 118.700 -0.022 0.000 2.604 326 N HA 0.291 5.031 4.740 -0.000 0.000 0.297 326 N C 0.821 176.087 175.510 -0.405 0.000 1.266 326 N CA -0.653 52.362 53.050 -0.058 0.000 0.961 326 N CB 1.469 39.887 38.487 -0.116 0.000 1.166 326 N HN 0.627 nan 8.380 nan 0.000 0.601 327 K N -0.156 120.000 120.400 -0.408 0.000 2.103 327 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 327 K C -0.603 175.700 176.600 -0.494 0.000 1.048 327 K CA 1.890 57.776 56.287 -0.669 0.000 0.930 327 K CB -0.010 32.356 32.500 -0.223 0.000 0.716 327 K HN 0.620 nan 8.250 nan 0.000 0.444 328 D N -1.284 118.944 120.400 -0.287 0.000 2.785 328 D HA 0.132 4.772 4.640 -0.000 0.000 0.324 328 D C -0.800 175.409 176.300 -0.152 0.000 1.523 328 D CA -0.434 53.452 54.000 -0.190 0.000 0.789 328 D CB 0.926 41.654 40.800 -0.119 0.000 1.171 328 D HN -0.180 nan 8.370 nan 0.000 0.447 329 T N -0.489 113.951 114.554 -0.189 0.000 2.982 329 T HA 0.600 4.950 4.350 -0.000 0.000 0.321 329 T C -1.387 173.143 174.700 -0.284 0.000 1.229 329 T CA -0.361 61.615 62.100 -0.206 0.000 1.044 329 T CB 2.038 70.811 68.868 -0.159 0.000 1.184 329 T HN -0.069 nan 8.240 nan 0.000 0.477 330 T N 2.167 116.423 114.554 -0.496 0.000 2.879 330 T HA 0.671 5.021 4.350 -0.000 0.000 0.290 330 T C -0.652 173.710 174.700 -0.563 0.000 0.993 330 T CA -0.614 61.129 62.100 -0.595 0.000 0.975 330 T CB 1.548 69.815 68.868 -1.003 0.000 0.981 330 T HN 0.683 nan 8.240 nan 0.000 0.439 331 T N 2.676 117.056 114.554 -0.289 0.000 2.879 331 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 331 T C -0.794 173.851 174.700 -0.092 0.000 0.993 331 T CA -0.700 61.294 62.100 -0.176 0.000 0.975 331 T CB 0.308 69.109 68.868 -0.112 0.000 0.981 331 T HN 0.475 nan 8.240 nan 0.000 0.439 332 I N 5.396 125.944 120.570 -0.036 0.000 2.330 332 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 332 I C -0.484 175.637 176.117 0.006 0.000 1.001 332 I CA -0.882 60.422 61.300 0.007 0.000 1.193 332 I CB 1.300 39.338 38.000 0.064 0.000 1.345 332 I HN 0.604 nan 8.210 nan 0.000 0.461 333 I N 5.846 126.413 120.570 -0.004 0.000 2.389 333 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 333 I C -0.537 175.575 176.117 -0.008 0.000 0.999 333 I CA -0.490 60.807 61.300 -0.006 0.000 1.129 333 I CB 1.317 39.311 38.000 -0.010 0.000 1.288 333 I HN 0.503 nan 8.210 nan 0.000 0.444 334 D N 4.859 125.256 120.400 -0.005 0.000 3.437 334 D HA -0.113 4.527 4.640 -0.000 0.000 0.243 334 D C 0.035 176.329 176.300 -0.011 0.000 1.104 334 D CA 0.853 54.847 54.000 -0.009 0.000 1.009 334 D CB -0.201 40.591 40.800 -0.014 0.000 0.937 334 D HN 0.845 nan 8.370 nan 0.000 0.417 335 G N 0.806 109.604 108.800 -0.003 0.000 2.372 335 G HA2 0.419 4.379 3.960 -0.000 0.000 0.283 335 G HA3 0.419 4.379 3.960 -0.000 0.000 0.283 335 G C 1.449 176.346 174.900 -0.005 0.000 1.177 335 G CA -0.416 44.683 45.100 -0.001 0.000 0.842 335 G HN 0.291 nan 8.290 nan 0.000 0.503 336 V N 2.951 122.860 119.914 -0.009 0.000 2.594 336 V HA -0.062 4.058 4.120 -0.000 0.000 0.253 336 V C 2.305 178.399 176.094 0.001 0.000 1.069 336 V CA 1.202 63.497 62.300 -0.009 0.000 1.082 336 V CB -1.328 30.487 31.823 -0.014 0.000 0.680 336 V HN 0.852 nan 8.190 nan 0.000 0.469 337 G N 0.744 109.548 108.800 0.006 0.000 2.341 337 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.231 337 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.231 337 G C -0.064 174.839 174.900 0.005 0.000 1.206 337 G CA -0.093 45.012 45.100 0.008 0.000 0.865 337 G HN 0.547 nan 8.290 nan 0.000 0.515 338 E N 1.156 121.359 120.200 0.005 0.000 2.366 338 E HA 0.057 4.406 4.350 -0.000 0.000 0.266 338 E C 1.027 177.628 176.600 0.002 0.000 1.051 338 E CA -0.438 55.963 56.400 0.003 0.000 0.884 338 E CB 1.097 30.799 29.700 0.003 0.000 1.006 338 E HN 0.616 nan 8.360 nan 0.000 0.417 339 E N 1.671 121.871 120.200 0.001 0.000 2.118 339 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 339 E C 1.784 178.383 176.600 -0.001 0.000 0.992 339 E CA 1.211 57.611 56.400 -0.000 0.000 0.804 339 E CB -0.101 29.598 29.700 -0.001 0.000 0.741 339 E HN 0.577 nan 8.360 nan 0.000 0.458 340 A N 1.828 124.647 122.820 -0.000 0.000 1.873 340 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 340 A C 2.490 180.074 177.584 -0.001 0.000 1.186 340 A CA 1.837 53.873 52.037 -0.001 0.000 0.616 340 A CB -0.621 18.379 19.000 -0.000 0.000 0.823 340 A HN 0.281 nan 8.150 nan 0.000 0.442 341 A N -0.221 122.598 122.820 -0.001 0.000 1.902 341 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 341 A C 2.113 179.696 177.584 -0.002 0.000 1.181 341 A CA 1.650 53.686 52.037 -0.001 0.000 0.623 341 A CB -0.628 18.373 19.000 0.001 0.000 0.818 341 A HN 0.483 nan 8.150 nan 0.000 0.443 342 I N -0.932 119.637 120.570 -0.002 0.000 2.252 342 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 342 I C 2.721 178.836 176.117 -0.004 0.000 1.102 342 I CA 1.170 62.468 61.300 -0.002 0.000 1.385 342 I CB -0.190 37.810 38.000 -0.000 0.000 1.064 342 I HN 0.239 nan 8.210 nan 0.000 0.414 343 Q N 0.633 120.431 119.800 -0.003 0.000 2.084 343 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 343 Q C 2.302 178.299 176.000 -0.006 0.000 0.978 343 Q CA 1.811 57.612 55.803 -0.004 0.000 0.844 343 Q CB -0.925 27.811 28.738 -0.003 0.000 0.898 343 Q HN 0.553 nan 8.270 nan 0.000 0.426 344 G N 0.147 108.944 108.800 -0.005 0.000 2.421 344 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 344 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 344 G C 1.636 176.531 174.900 -0.008 0.000 1.171 344 G CA 0.982 46.078 45.100 -0.006 0.000 0.775 344 G HN 0.334 nan 8.290 nan 0.000 0.543 345 R N -0.120 120.375 120.500 -0.009 0.000 2.096 345 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 345 R C 2.573 178.865 176.300 -0.014 0.000 1.127 345 R CA 1.370 57.462 56.100 -0.012 0.000 0.968 345 R CB -0.571 29.721 30.300 -0.013 0.000 0.861 345 R HN 0.234 nan 8.270 nan 0.000 0.440 346 V N 0.476 120.383 119.914 -0.011 0.000 2.307 346 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 346 V C 2.311 178.397 176.094 -0.013 0.000 1.045 346 V CA 1.910 64.203 62.300 -0.012 0.000 1.024 346 V CB -0.742 31.075 31.823 -0.009 0.000 0.651 346 V HN 0.567 nan 8.190 nan 0.000 0.449 347 A N -1.317 121.497 122.820 -0.011 0.000 1.972 347 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 347 A C 2.196 179.773 177.584 -0.012 0.000 1.169 347 A CA 1.967 53.998 52.037 -0.010 0.000 0.635 347 A CB -0.465 18.530 19.000 -0.008 0.000 0.810 347 A HN 0.609 nan 8.150 nan 0.000 0.446 348 Q N -0.592 119.200 119.800 -0.013 0.000 2.020 348 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 348 Q C 2.044 178.033 176.000 -0.017 0.000 0.982 348 Q CA 1.647 57.441 55.803 -0.014 0.000 0.838 348 Q CB -0.213 28.516 28.738 -0.015 0.000 0.899 348 Q HN 0.756 nan 8.270 nan 0.000 0.423 349 I N -0.149 120.409 120.570 -0.020 0.000 2.252 349 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 349 I C 2.417 178.520 176.117 -0.023 0.000 1.102 349 I CA 0.890 62.175 61.300 -0.024 0.000 1.385 349 I CB -0.225 37.758 38.000 -0.028 0.000 1.064 349 I HN 0.123 nan 8.210 nan 0.000 0.414 350 R N 0.364 120.852 120.500 -0.019 0.000 2.249 350 R HA -0.163 4.177 4.340 -0.000 0.000 0.230 350 R C 2.221 178.512 176.300 -0.015 0.000 1.121 350 R CA 1.022 57.112 56.100 -0.017 0.000 0.997 350 R CB 0.043 30.335 30.300 -0.014 0.000 0.867 350 R HN 0.431 nan 8.270 nan 0.000 0.465 351 Q N -0.498 119.293 119.800 -0.015 0.000 2.297 351 Q HA -0.073 4.266 4.340 -0.000 0.000 0.203 351 Q C 1.787 177.778 176.000 -0.014 0.000 0.931 351 Q CA 0.785 56.580 55.803 -0.013 0.000 0.885 351 Q CB 0.449 29.180 28.738 -0.012 0.000 0.991 351 Q HN 0.546 nan 8.270 nan 0.000 0.498 352 Q N 0.228 120.017 119.800 -0.017 0.000 2.172 352 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 352 Q C 2.059 178.047 176.000 -0.019 0.000 0.964 352 Q CA 0.754 56.546 55.803 -0.019 0.000 0.855 352 Q CB -0.137 28.587 28.738 -0.023 0.000 0.918 352 Q HN 0.374 nan 8.270 nan 0.000 0.444 353 I N 1.508 122.065 120.570 -0.022 0.000 2.264 353 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 353 I C 1.973 178.081 176.117 -0.014 0.000 1.111 353 I CA 1.010 62.297 61.300 -0.021 0.000 1.382 353 I CB -0.250 37.737 38.000 -0.022 0.000 1.060 353 I HN 0.130 nan 8.210 nan 0.000 0.418 354 E N 1.001 121.193 120.200 -0.012 0.000 2.204 354 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 354 E C 1.385 177.981 176.600 -0.007 0.000 0.989 354 E CA 1.131 57.526 56.400 -0.008 0.000 0.824 354 E CB -0.156 29.540 29.700 -0.008 0.000 0.756 354 E HN 0.650 nan 8.360 nan 0.000 0.477 355 E N -0.379 119.817 120.200 -0.007 0.000 2.583 355 E HA 0.337 4.686 4.350 -0.000 0.000 0.213 355 E C 0.022 176.620 176.600 -0.003 0.000 0.989 355 E CA 0.013 56.410 56.400 -0.005 0.000 0.991 355 E CB 0.890 30.587 29.700 -0.005 0.000 1.040 355 E HN 0.038 nan 8.360 nan 0.000 0.481 356 A N 1.604 124.421 122.820 -0.005 0.000 2.546 356 A HA 0.124 4.444 4.320 -0.000 0.000 0.243 356 A C 1.099 178.686 177.584 0.006 0.000 1.063 356 A CA 0.424 52.461 52.037 -0.001 0.000 0.757 356 A CB -0.070 18.926 19.000 -0.007 0.000 0.991 356 A HN 0.245 nan 8.150 nan 0.000 0.503 357 T N -0.630 113.932 114.554 0.012 0.000 3.176 357 T HA 0.423 4.773 4.350 -0.000 0.000 0.263 357 T C 0.308 175.022 174.700 0.023 0.000 1.021 357 T CA 0.336 62.444 62.100 0.014 0.000 0.905 357 T CB -0.339 68.537 68.868 0.012 0.000 1.057 357 T HN 0.971 nan 8.240 nan 0.000 0.558 358 S N -0.340 115.379 115.700 0.032 0.000 2.540 358 S HA 0.353 4.822 4.470 -0.000 0.000 0.275 358 S C 0.132 174.765 174.600 0.056 0.000 1.123 358 S CA -0.589 57.642 58.200 0.053 0.000 0.907 358 S CB 1.766 65.014 63.200 0.079 0.000 1.081 358 S HN 0.019 nan 8.310 nan 0.000 0.476 359 D N 1.897 122.334 120.400 0.063 0.000 2.106 359 D HA -0.158 4.482 4.640 -0.000 0.000 0.191 359 D C 1.383 177.725 176.300 0.069 0.000 0.997 359 D CA 1.928 55.962 54.000 0.057 0.000 0.834 359 D CB -0.317 40.524 40.800 0.068 0.000 0.956 359 D HN 0.758 nan 8.370 nan 0.000 0.448 360 Y N 2.051 122.350 120.300 -0.002 0.000 2.128 360 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 360 Y C 1.978 177.872 175.900 -0.010 0.000 1.154 360 Y CA 1.926 60.024 58.100 -0.002 0.000 1.149 360 Y CB -0.167 38.294 38.460 0.002 0.000 0.976 360 Y HN -0.063 nan 8.280 nan 0.000 0.505 361 D N -0.266 120.154 120.400 0.034 0.000 2.117 361 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 361 D C 2.268 178.506 176.300 -0.104 0.000 0.987 361 D CA 1.269 55.241 54.000 -0.047 0.000 0.829 361 D CB -0.329 40.485 40.800 0.022 0.000 0.961 361 D HN 0.391 nan 8.370 nan 0.000 0.460 362 R N 0.779 121.240 120.500 -0.065 0.000 2.082 362 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 362 R C 2.294 178.534 176.300 -0.099 0.000 1.136 362 R CA 1.409 57.471 56.100 -0.063 0.000 0.935 362 R CB -0.008 30.274 30.300 -0.031 0.000 0.842 362 R HN 0.290 nan 8.270 nan 0.000 0.430 363 E N 0.282 120.405 120.200 -0.128 0.000 2.085 363 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 363 E C 1.946 178.435 176.600 -0.185 0.000 0.994 363 E CA 0.852 57.169 56.400 -0.139 0.000 0.801 363 E CB -0.093 29.527 29.700 -0.133 0.000 0.743 363 E HN 0.100 nan 8.360 nan 0.000 0.453 364 K N 0.960 121.180 120.400 -0.300 0.000 2.147 364 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 364 K C 2.207 178.708 176.600 -0.165 0.000 1.049 364 K CA 0.809 56.924 56.287 -0.287 0.000 0.936 364 K CB -0.417 31.833 32.500 -0.416 0.000 0.722 364 K HN 0.185 nan 8.250 nan 0.000 0.446 365 L N 0.155 121.298 121.223 -0.133 0.000 2.049 365 L HA -0.125 4.215 4.340 -0.000 0.000 0.203 365 L C 2.478 179.307 176.870 -0.068 0.000 1.074 365 L CA 0.988 55.776 54.840 -0.087 0.000 0.749 365 L CB -0.414 41.603 42.059 -0.070 0.000 0.907 365 L HN 0.138 nan 8.230 nan 0.000 0.439 366 Q N 0.076 119.837 119.800 -0.066 0.000 2.173 366 Q HA -0.281 4.059 4.340 -0.000 0.000 0.208 366 Q C 2.078 178.050 176.000 -0.046 0.000 0.989 366 Q CA 1.883 57.656 55.803 -0.049 0.000 0.872 366 Q CB -0.065 28.646 28.738 -0.045 0.000 0.909 366 Q HN 0.492 nan 8.270 nan 0.000 0.420 367 E N -0.403 119.762 120.200 -0.058 0.000 2.152 367 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 367 E C 1.985 178.564 176.600 -0.036 0.000 0.983 367 E CA 0.485 56.858 56.400 -0.045 0.000 0.818 367 E CB 0.125 29.791 29.700 -0.055 0.000 0.758 367 E HN 0.239 nan 8.360 nan 0.000 0.467 368 R N 0.360 120.832 120.500 -0.047 0.000 2.073 368 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 368 R C 2.665 178.949 176.300 -0.027 0.000 1.120 368 R CA 1.457 57.534 56.100 -0.039 0.000 0.967 368 R CB -0.437 29.832 30.300 -0.052 0.000 0.862 368 R HN 0.182 nan 8.270 nan 0.000 0.436 369 V N -1.255 118.642 119.914 -0.028 0.000 2.343 369 V HA -0.117 4.002 4.120 -0.000 0.000 0.247 369 V C 2.380 178.465 176.094 -0.014 0.000 1.051 369 V CA 1.721 64.009 62.300 -0.020 0.000 1.036 369 V CB -1.145 30.665 31.823 -0.021 0.000 0.654 369 V HN 0.232 nan 8.190 nan 0.000 0.451 370 A N 0.671 123.482 122.820 -0.015 0.000 1.917 370 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 370 A C 2.342 179.925 177.584 -0.001 0.000 1.182 370 A CA 2.569 54.601 52.037 -0.009 0.000 0.633 370 A CB -0.583 18.410 19.000 -0.010 0.000 0.819 370 A HN 0.657 nan 8.150 nan 0.000 0.448 371 K N -1.322 119.080 120.400 0.002 0.000 2.005 371 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 371 K C 1.933 178.542 176.600 0.015 0.000 1.044 371 K CA 1.050 57.347 56.287 0.016 0.000 0.942 371 K CB -0.359 32.159 32.500 0.029 0.000 0.727 371 K HN 0.291 nan 8.250 nan 0.000 0.439 372 L N 1.048 122.275 121.223 0.007 0.000 1.989 372 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 372 L C 1.989 178.861 176.870 0.003 0.000 1.071 372 L CA 1.902 56.745 54.840 0.005 0.000 0.749 372 L CB -0.858 41.199 42.059 -0.003 0.000 0.890 372 L HN 0.179 nan 8.230 nan 0.000 0.431 373 A N -1.731 121.088 122.820 -0.001 0.000 2.251 373 A HA 0.292 4.612 4.320 -0.000 0.000 0.209 373 A C 2.043 179.627 177.584 -0.000 0.000 1.187 373 A CA 0.714 52.750 52.037 -0.002 0.000 0.823 373 A CB -0.807 18.190 19.000 -0.005 0.000 0.846 373 A HN 0.464 nan 8.150 nan 0.000 0.486 374 G N -0.960 107.841 108.800 0.002 0.000 2.595 374 G HA2 0.401 4.361 3.960 -0.000 0.000 0.213 374 G HA3 0.401 4.361 3.960 -0.000 0.000 0.213 374 G C 1.072 175.974 174.900 0.003 0.000 1.141 374 G CA 0.622 45.724 45.100 0.002 0.000 0.806 374 G HN 1.429 nan 8.290 nan 0.000 0.530 375 G N -1.002 107.802 108.800 0.006 0.000 2.682 375 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.256 375 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.256 375 G C -0.510 174.393 174.900 0.005 0.000 1.333 375 G CA -0.005 45.098 45.100 0.006 0.000 0.904 375 G HN 1.031 nan 8.290 nan 0.000 0.569 376 V N 0.181 120.097 119.914 0.003 0.000 2.686 376 V HA 0.711 4.831 4.120 -0.000 0.000 0.306 376 V C 0.674 176.768 176.094 0.001 0.000 1.065 376 V CA -0.112 62.188 62.300 0.001 0.000 0.894 376 V CB 1.457 33.280 31.823 0.000 0.000 1.004 376 V HN 2.011 nan 8.190 nan 0.000 0.424 377 A N 4.399 127.220 122.820 0.001 0.000 2.328 377 A HA 0.718 5.038 4.320 -0.000 0.000 0.284 377 A C -0.415 177.171 177.584 0.002 0.000 1.160 377 A CA -0.302 51.736 52.037 0.002 0.000 0.818 377 A CB 0.693 19.695 19.000 0.003 0.000 1.087 377 A HN 0.762 nan 8.150 nan 0.000 0.504 378 V N 4.964 124.879 119.914 0.001 0.000 2.347 378 V HA 0.250 4.370 4.120 -0.000 0.000 0.280 378 V C 0.003 176.098 176.094 0.001 0.000 1.021 378 V CA -0.164 62.136 62.300 0.001 0.000 0.847 378 V CB 0.920 32.742 31.823 -0.002 0.000 0.990 378 V HN 0.722 nan 8.190 nan 0.000 0.444 379 I N 6.282 126.854 120.570 0.003 0.000 2.352 379 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 379 I C 0.244 176.361 176.117 0.000 0.000 1.036 379 I CA -0.371 60.930 61.300 0.002 0.000 1.336 379 I CB 0.724 38.727 38.000 0.004 0.000 1.407 379 I HN 0.514 nan 8.210 nan 0.000 0.497 380 K N 6.747 127.146 120.400 -0.001 0.000 2.265 380 K HA 0.470 4.790 4.320 -0.000 0.000 0.267 380 K C -0.807 175.791 176.600 -0.003 0.000 0.994 380 K CA -0.729 55.556 56.287 -0.003 0.000 0.860 380 K CB 2.236 34.734 32.500 -0.003 0.000 1.099 380 K HN 0.267 nan 8.250 nan 0.000 0.448 381 V N 2.439 122.351 119.914 -0.004 0.000 2.432 381 V HA 0.268 4.388 4.120 -0.000 0.000 0.271 381 V C 0.817 176.908 176.094 -0.005 0.000 1.046 381 V CA -0.498 61.799 62.300 -0.005 0.000 0.945 381 V CB 1.016 32.835 31.823 -0.007 0.000 0.992 381 V HN 0.904 nan 8.190 nan 0.000 0.471 382 G N 3.094 111.892 108.800 -0.004 0.000 2.410 382 G HA2 0.830 4.790 3.960 -0.000 0.000 0.330 382 G HA3 0.830 4.790 3.960 -0.000 0.000 0.330 382 G C -0.438 174.460 174.900 -0.004 0.000 1.142 382 G CA 0.164 45.261 45.100 -0.004 0.000 0.902 382 G HN 1.167 nan 8.290 nan 0.000 0.491 383 A N -0.450 122.368 122.820 -0.004 0.000 2.506 383 A HA 0.809 5.128 4.320 -0.000 0.000 0.305 383 A C 0.792 178.373 177.584 -0.004 0.000 1.166 383 A CA 0.439 52.474 52.037 -0.004 0.000 0.638 383 A CB 0.376 19.373 19.000 -0.005 0.000 1.336 383 A HN 1.746 nan 8.150 nan 0.000 0.493 384 A N -0.931 121.887 122.820 -0.003 0.000 1.984 384 A HA 0.478 4.798 4.320 -0.000 0.000 0.214 384 A C 1.099 178.681 177.584 -0.003 0.000 1.173 384 A CA 2.122 54.157 52.037 -0.003 0.000 0.673 384 A CB -0.456 18.542 19.000 -0.003 0.000 0.830 384 A HN 1.834 nan 8.150 nan 0.000 0.453 385 T N -4.094 110.458 114.554 -0.003 0.000 2.901 385 T HA 0.466 4.816 4.350 -0.000 0.000 0.293 385 T C 0.465 175.164 174.700 -0.002 0.000 1.084 385 T CA 0.028 62.127 62.100 -0.002 0.000 1.008 385 T CB 1.892 70.759 68.868 -0.002 0.000 1.170 385 T HN 0.212 nan 8.240 nan 0.000 0.509 386 E N 0.102 120.301 120.200 -0.002 0.000 2.085 386 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 386 E C 1.916 178.514 176.600 -0.002 0.000 0.994 386 E CA 1.818 58.217 56.400 -0.002 0.000 0.801 386 E CB -0.335 29.364 29.700 -0.001 0.000 0.743 386 E HN 0.548 nan 8.360 nan 0.000 0.453 387 V N 0.844 120.757 119.914 -0.002 0.000 2.287 387 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 387 V C 2.156 178.248 176.094 -0.004 0.000 1.053 387 V CA 2.354 64.652 62.300 -0.002 0.000 1.027 387 V CB -0.760 31.062 31.823 -0.002 0.000 0.646 387 V HN 0.260 nan 8.190 nan 0.000 0.447 388 E N -0.498 119.700 120.200 -0.004 0.000 2.106 388 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 388 E C 2.203 178.799 176.600 -0.006 0.000 0.984 388 E CA 1.267 57.664 56.400 -0.005 0.000 0.806 388 E CB -0.232 29.465 29.700 -0.005 0.000 0.750 388 E HN 0.449 nan 8.360 nan 0.000 0.458 389 M N 1.053 120.650 119.600 -0.006 0.000 2.065 389 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 389 M C 1.787 178.082 176.300 -0.008 0.000 1.069 389 M CA 1.649 56.945 55.300 -0.006 0.000 1.110 389 M CB -0.192 32.405 32.600 -0.005 0.000 1.328 389 M HN -0.107 nan 8.290 nan 0.000 0.405 390 K N 0.345 120.740 120.400 -0.007 0.000 2.147 390 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 390 K C 1.831 178.424 176.600 -0.012 0.000 1.049 390 K CA 1.403 57.685 56.287 -0.009 0.000 0.936 390 K CB -0.292 32.204 32.500 -0.006 0.000 0.722 390 K HN 0.568 nan 8.250 nan 0.000 0.446 391 E N 0.378 120.571 120.200 -0.011 0.000 2.107 391 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 391 E C 2.014 178.604 176.600 -0.016 0.000 0.982 391 E CA 0.858 57.249 56.400 -0.014 0.000 0.809 391 E CB 0.079 29.772 29.700 -0.011 0.000 0.756 391 E HN 0.159 nan 8.360 nan 0.000 0.459 392 K N 1.366 121.757 120.400 -0.014 0.000 2.097 392 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 392 K C 2.132 178.721 176.600 -0.018 0.000 1.050 392 K CA 1.063 57.341 56.287 -0.015 0.000 0.938 392 K CB 0.098 32.592 32.500 -0.011 0.000 0.718 392 K HN -0.120 nan 8.250 nan 0.000 0.442 393 K N 0.203 120.592 120.400 -0.018 0.000 2.032 393 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 393 K C 1.962 178.543 176.600 -0.032 0.000 1.048 393 K CA 1.437 57.711 56.287 -0.021 0.000 0.927 393 K CB -0.198 32.292 32.500 -0.017 0.000 0.712 393 K HN 0.202 nan 8.250 nan 0.000 0.441 394 A N 1.366 124.166 122.820 -0.034 0.000 1.908 394 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 394 A C 2.137 179.687 177.584 -0.056 0.000 1.181 394 A CA 1.441 53.448 52.037 -0.049 0.000 0.627 394 A CB -0.475 18.501 19.000 -0.040 0.000 0.818 394 A HN 0.327 nan 8.150 nan 0.000 0.445 395 R N -0.770 119.706 120.500 -0.040 0.000 2.073 395 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 395 R C 2.122 178.398 176.300 -0.040 0.000 1.134 395 R CA 1.557 57.635 56.100 -0.037 0.000 0.952 395 R CB -0.569 29.716 30.300 -0.025 0.000 0.850 395 R HN 0.389 nan 8.270 nan 0.000 0.433 396 V N 1.187 121.082 119.914 -0.033 0.000 2.282 396 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 396 V C 2.032 178.102 176.094 -0.041 0.000 1.057 396 V CA 1.993 64.278 62.300 -0.026 0.000 1.032 396 V CB -0.482 31.331 31.823 -0.017 0.000 0.645 396 V HN 0.387 nan 8.190 nan 0.000 0.447 397 E N -0.211 119.946 120.200 -0.071 0.000 2.070 397 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 397 E C 2.013 178.458 176.600 -0.259 0.000 1.004 397 E CA 1.722 58.037 56.400 -0.142 0.000 0.805 397 E CB -0.196 29.406 29.700 -0.164 0.000 0.744 397 E HN 0.619 nan 8.360 nan 0.000 0.451 398 D N 0.056 120.336 120.400 -0.200 0.000 2.087 398 D HA -0.165 4.475 4.640 -0.000 0.000 0.192 398 D C 1.893 178.155 176.300 -0.064 0.000 0.993 398 D CA 1.480 55.383 54.000 -0.163 0.000 0.828 398 D CB -0.516 40.227 40.800 -0.094 0.000 0.968 398 D HN 0.199 nan 8.370 nan 0.000 0.448 399 A N 0.667 123.466 122.820 -0.035 0.000 1.948 399 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 399 A C 2.194 179.797 177.584 0.031 0.000 1.177 399 A CA 1.391 53.428 52.037 -0.000 0.000 0.636 399 A CB -0.810 18.188 19.000 -0.004 0.000 0.815 399 A HN 0.266 nan 8.150 nan 0.000 0.449 400 L N -0.526 120.722 121.223 0.041 0.000 2.017 400 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 400 L C 2.358 179.336 176.870 0.179 0.000 1.073 400 L CA 2.446 57.345 54.840 0.098 0.000 0.745 400 L CB -0.851 41.276 42.059 0.113 0.000 0.894 400 L HN 0.591 nan 8.230 nan 0.000 0.432 401 H N -0.892 118.177 119.070 -0.002 0.000 2.319 401 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 401 H C 2.119 177.448 175.328 0.001 0.000 1.092 401 H CA 0.834 56.882 56.048 -0.001 0.000 1.302 401 H CB -0.107 29.654 29.762 -0.001 0.000 1.373 401 H HN 0.560 nan 8.280 nan 0.000 0.497 402 A N 0.677 123.579 122.820 0.136 0.000 1.908 402 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 402 A C 2.462 180.076 177.584 0.051 0.000 1.181 402 A CA 2.157 54.237 52.037 0.072 0.000 0.627 402 A CB -0.841 18.186 19.000 0.045 0.000 0.818 402 A HN 0.361 nan 8.150 nan 0.000 0.445 403 T N -0.976 113.608 114.554 0.049 0.000 2.896 403 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 403 T C 2.134 176.850 174.700 0.027 0.000 1.050 403 T CA 1.048 63.167 62.100 0.032 0.000 1.140 403 T CB -0.214 68.671 68.868 0.028 0.000 0.877 403 T HN 0.275 nan 8.240 nan 0.000 0.457 404 R N 1.866 122.384 120.500 0.030 0.000 2.096 404 R HA 0.024 4.364 4.340 -0.000 0.000 0.240 404 R C 2.500 178.803 176.300 0.005 0.000 1.139 404 R CA 1.922 58.028 56.100 0.010 0.000 0.952 404 R CB -1.192 29.102 30.300 -0.010 0.000 0.854 404 R HN 0.439 nan 8.270 nan 0.000 0.436 405 A N -0.072 122.756 122.820 0.013 0.000 1.930 405 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 405 A C 2.312 179.904 177.584 0.014 0.000 1.175 405 A CA 1.732 53.777 52.037 0.013 0.000 0.627 405 A CB -0.639 18.375 19.000 0.023 0.000 0.815 405 A HN 0.396 nan 8.150 nan 0.000 0.443 406 A N -0.038 122.792 122.820 0.017 0.000 1.969 406 A HA 0.028 4.347 4.320 -0.000 0.000 0.218 406 A C 2.256 179.847 177.584 0.011 0.000 1.169 406 A CA 1.850 53.896 52.037 0.015 0.000 0.635 406 A CB -1.058 17.952 19.000 0.016 0.000 0.810 406 A HN 1.193 nan 8.150 nan 0.000 0.445 407 V N -2.270 117.650 119.914 0.009 0.000 2.809 407 V HA -0.109 4.011 4.120 -0.000 0.000 0.256 407 V C 1.694 177.791 176.094 0.005 0.000 1.080 407 V CA 2.138 64.442 62.300 0.007 0.000 1.102 407 V CB -0.604 31.223 31.823 0.006 0.000 0.705 407 V HN 0.580 nan 8.190 nan 0.000 0.475 408 E N 0.492 120.695 120.200 0.005 0.000 2.046 408 E HA -0.061 4.288 4.350 -0.000 0.000 0.190 408 E C 1.649 178.252 176.600 0.004 0.000 0.982 408 E CA 1.604 58.005 56.400 0.003 0.000 0.800 408 E CB 0.062 29.763 29.700 0.001 0.000 0.756 408 E HN 0.757 nan 8.360 nan 0.000 0.449 409 E N -1.234 118.970 120.200 0.006 0.000 2.753 409 E HA 0.200 4.550 4.350 -0.000 0.000 0.218 409 E C 0.040 176.645 176.600 0.008 0.000 0.956 409 E CA 0.156 56.560 56.400 0.007 0.000 1.244 409 E CB 1.759 31.463 29.700 0.007 0.000 1.114 409 E HN 0.239 nan 8.360 nan 0.000 0.530 410 G N 0.801 109.607 108.800 0.010 0.000 2.660 410 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 410 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 410 G C -0.915 173.993 174.900 0.013 0.000 1.345 410 G CA -0.354 44.752 45.100 0.011 0.000 0.877 410 G HN 0.109 nan 8.290 nan 0.000 0.549 411 V N -0.071 119.851 119.914 0.013 0.000 2.823 411 V HA 0.829 4.949 4.120 -0.000 0.000 0.312 411 V C 0.296 176.399 176.094 0.015 0.000 1.072 411 V CA 0.208 62.516 62.300 0.014 0.000 0.937 411 V CB 1.862 33.693 31.823 0.013 0.000 1.013 411 V HN 1.960 nan 8.190 nan 0.000 0.430 412 V N 1.981 121.904 119.914 0.016 0.000 3.159 412 V HA 0.934 5.054 4.120 -0.000 0.000 0.308 412 V C 0.105 176.209 176.094 0.018 0.000 1.190 412 V CA -0.987 61.324 62.300 0.018 0.000 1.037 412 V CB 1.484 33.318 31.823 0.019 0.000 1.060 412 V HN 1.359 nan 8.190 nan 0.000 0.437 413 A N 1.215 124.048 122.820 0.021 0.000 2.580 413 A HA 0.536 4.855 4.320 -0.000 0.000 0.244 413 A C 0.964 178.558 177.584 0.016 0.000 1.045 413 A CA 0.903 52.952 52.037 0.019 0.000 0.761 413 A CB -0.731 18.285 19.000 0.027 0.000 0.962 413 A HN 1.996 nan 8.150 nan 0.000 0.512 414 G N 1.024 109.828 108.800 0.008 0.000 2.504 414 G HA2 0.530 4.490 3.960 -0.000 0.000 0.257 414 G HA3 0.530 4.490 3.960 -0.000 0.000 0.257 414 G C 1.146 176.050 174.900 0.007 0.000 1.451 414 G CA -0.049 45.055 45.100 0.007 0.000 1.059 414 G HN 2.273 nan 8.290 nan 0.000 0.550 415 G N -1.900 106.904 108.800 0.006 0.000 2.341 415 G HA2 0.220 4.180 3.960 -0.000 0.000 0.292 415 G HA3 0.220 4.180 3.960 -0.000 0.000 0.292 415 G C 1.488 176.404 174.900 0.027 0.000 1.021 415 G CA 1.312 46.419 45.100 0.012 0.000 0.905 415 G HN 2.451 nan 8.290 nan 0.000 0.508 416 G N -3.113 105.702 108.800 0.025 0.000 2.205 416 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.261 416 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.261 416 G C 1.384 176.304 174.900 0.032 0.000 0.980 416 G CA 1.117 46.234 45.100 0.029 0.000 0.632 416 G HN 1.441 nan 8.290 nan 0.000 0.533 417 V N 1.082 121.016 119.914 0.032 0.000 2.379 417 V HA 0.072 4.192 4.120 -0.000 0.000 0.245 417 V C 3.247 179.364 176.094 0.038 0.000 1.044 417 V CA 2.769 65.092 62.300 0.038 0.000 1.036 417 V CB -1.059 30.784 31.823 0.033 0.000 0.664 417 V HN 0.942 nan 8.190 nan 0.000 0.453 418 A N -0.069 122.771 122.820 0.032 0.000 1.917 418 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 418 A C 2.262 179.863 177.584 0.030 0.000 1.182 418 A CA 2.108 54.163 52.037 0.031 0.000 0.633 418 A CB -0.627 18.389 19.000 0.026 0.000 0.819 418 A HN 0.493 nan 8.150 nan 0.000 0.448 419 L N -1.163 120.077 121.223 0.028 0.000 2.017 419 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 419 L C 2.549 179.435 176.870 0.027 0.000 1.073 419 L CA 1.598 56.453 54.840 0.025 0.000 0.745 419 L CB -0.314 41.760 42.059 0.024 0.000 0.894 419 L HN 0.515 nan 8.230 nan 0.000 0.432 420 I N -0.505 120.083 120.570 0.031 0.000 2.546 420 I HA -0.287 3.883 4.170 -0.000 0.000 0.255 420 I C 2.724 178.864 176.117 0.038 0.000 1.163 420 I CA 0.830 62.150 61.300 0.033 0.000 1.457 420 I CB 0.031 38.053 38.000 0.037 0.000 1.092 420 I HN 0.187 nan 8.210 nan 0.000 0.434 421 R N 0.631 121.157 120.500 0.043 0.000 2.070 421 R HA -0.170 4.170 4.340 -0.000 0.000 0.233 421 R C 2.285 178.607 176.300 0.037 0.000 1.137 421 R CA 2.413 58.542 56.100 0.048 0.000 0.945 421 R CB -0.782 29.551 30.300 0.054 0.000 0.845 421 R HN 0.414 nan 8.270 nan 0.000 0.430 422 V N -1.030 118.902 119.914 0.030 0.000 2.490 422 V HA -0.037 4.083 4.120 -0.000 0.000 0.250 422 V C 2.128 178.234 176.094 0.020 0.000 1.061 422 V CA 1.757 64.070 62.300 0.022 0.000 1.064 422 V CB -1.055 30.779 31.823 0.018 0.000 0.670 422 V HN 0.392 nan 8.190 nan 0.000 0.461 423 A N 1.698 124.530 122.820 0.021 0.000 1.902 423 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 423 A C 2.567 180.162 177.584 0.018 0.000 1.181 423 A CA 2.432 54.479 52.037 0.018 0.000 0.623 423 A CB -1.083 17.927 19.000 0.018 0.000 0.818 423 A HN 1.048 nan 8.150 nan 0.000 0.443 424 S N -0.472 115.242 115.700 0.023 0.000 2.515 424 S HA -0.044 4.425 4.470 -0.000 0.000 0.231 424 S C 1.505 176.116 174.600 0.019 0.000 0.987 424 S CA 1.219 59.432 58.200 0.022 0.000 0.936 424 S CB -0.239 62.979 63.200 0.030 0.000 0.766 424 S HN 0.607 nan 8.310 nan 0.000 0.528 425 K N 0.647 121.058 120.400 0.018 0.000 2.361 425 K HA 0.298 4.618 4.320 -0.000 0.000 0.196 425 K C 0.743 177.349 176.600 0.011 0.000 1.039 425 K CA 0.387 56.683 56.287 0.014 0.000 1.001 425 K CB -0.080 32.429 32.500 0.015 0.000 0.795 425 K HN 0.402 nan 8.250 nan 0.000 0.495 426 L N 0.423 121.652 121.223 0.010 0.000 2.848 426 L HA 0.250 4.590 4.340 -0.000 0.000 0.240 426 L C 1.576 178.450 176.870 0.007 0.000 1.232 426 L CA -0.338 54.507 54.840 0.008 0.000 1.031 426 L CB 0.076 42.139 42.059 0.007 0.000 1.338 426 L HN 0.068 nan 8.230 nan 0.000 0.509 427 A N -0.030 122.794 122.820 0.007 0.000 1.972 427 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 427 A C 1.646 179.233 177.584 0.004 0.000 1.169 427 A CA 1.441 53.481 52.037 0.006 0.000 0.635 427 A CB -0.152 18.851 19.000 0.006 0.000 0.810 427 A HN 0.388 nan 8.150 nan 0.000 0.446 428 D N -0.771 119.631 120.400 0.004 0.000 2.349 428 D HA 0.095 4.734 4.640 -0.000 0.000 0.224 428 D C 0.251 176.553 176.300 0.003 0.000 1.029 428 D CA -0.083 53.919 54.000 0.003 0.000 0.879 428 D CB -0.176 40.625 40.800 0.002 0.000 0.906 428 D HN 0.326 nan 8.370 nan 0.000 0.528 429 L N 1.986 123.211 121.223 0.003 0.000 2.513 429 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 429 L C 0.392 177.263 176.870 0.002 0.000 1.187 429 L CA 0.589 55.431 54.840 0.003 0.000 0.895 429 L CB 0.171 42.232 42.059 0.003 0.000 1.147 429 L HN -0.230 nan 8.230 nan 0.000 0.483 430 R N 3.040 123.541 120.500 0.002 0.000 2.939 430 R HA 0.780 5.120 4.340 -0.000 0.000 0.254 430 R C -0.194 176.107 176.300 0.001 0.000 1.123 430 R CA -0.425 55.675 56.100 0.002 0.000 1.020 430 R CB 1.311 31.612 30.300 0.001 0.000 1.206 430 R HN 0.775 nan 8.270 nan 0.000 0.491 431 G N -0.594 108.207 108.800 0.001 0.000 3.108 431 G HA2 0.272 4.232 3.960 -0.000 0.000 0.268 431 G HA3 0.272 4.232 3.960 -0.000 0.000 0.268 431 G C -0.097 174.803 174.900 0.001 0.000 1.361 431 G CA -0.388 44.713 45.100 0.001 0.000 1.047 431 G HN 0.384 nan 8.290 nan 0.000 0.540 432 Q N -0.500 119.300 119.800 0.001 0.000 2.369 432 Q HA 0.099 4.439 4.340 -0.000 0.000 0.206 432 Q C 0.419 176.420 176.000 0.001 0.000 0.963 432 Q CA 1.184 56.988 55.803 0.001 0.000 0.894 432 Q CB -0.066 28.672 28.738 0.001 0.000 0.965 432 Q HN 0.598 nan 8.270 nan 0.000 0.475 433 N N -2.206 116.495 118.700 0.001 0.000 3.387 433 N HA -0.019 4.721 4.740 -0.000 0.000 0.294 433 N C -0.115 175.396 175.510 0.002 0.000 1.519 433 N CA -0.526 52.525 53.050 0.002 0.000 0.875 433 N CB 0.253 38.741 38.487 0.002 0.000 1.657 433 N HN -0.190 nan 8.380 nan 0.000 0.527 434 E N -0.588 119.613 120.200 0.002 0.000 2.152 434 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 434 E C 0.340 176.942 176.600 0.003 0.000 0.983 434 E CA 1.480 57.881 56.400 0.002 0.000 0.818 434 E CB -0.283 29.418 29.700 0.002 0.000 0.758 434 E HN 0.544 nan 8.360 nan 0.000 0.467 435 D N 0.064 120.465 120.400 0.003 0.000 2.149 435 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 435 D C 1.747 178.049 176.300 0.004 0.000 0.972 435 D CA 0.723 54.725 54.000 0.003 0.000 0.835 435 D CB -0.148 40.655 40.800 0.004 0.000 0.966 435 D HN 0.318 nan 8.370 nan 0.000 0.476 436 Q N 0.180 119.982 119.800 0.003 0.000 2.170 436 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 436 Q C 1.757 177.759 176.000 0.003 0.000 0.976 436 Q CA 0.925 56.730 55.803 0.003 0.000 0.858 436 Q CB -0.071 28.669 28.738 0.002 0.000 0.907 436 Q HN 0.404 nan 8.270 nan 0.000 0.433 437 N N -0.388 118.313 118.700 0.003 0.000 2.106 437 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 437 N C 1.916 177.428 175.510 0.003 0.000 1.029 437 N CA 1.175 54.226 53.050 0.003 0.000 0.848 437 N CB -0.086 38.402 38.487 0.002 0.000 1.007 437 N HN 0.112 nan 8.380 nan 0.000 0.423 438 V N 0.833 120.749 119.914 0.004 0.000 2.469 438 V HA -0.094 4.026 4.120 -0.000 0.000 0.251 438 V C 2.002 178.099 176.094 0.005 0.000 1.064 438 V CA 2.256 64.558 62.300 0.004 0.000 1.066 438 V CB -1.194 30.631 31.823 0.004 0.000 0.667 438 V HN 0.312 nan 8.190 nan 0.000 0.461 439 G N 0.557 109.360 108.800 0.005 0.000 2.553 439 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 439 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 439 G C 1.517 176.420 174.900 0.005 0.000 1.195 439 G CA 1.686 46.789 45.100 0.005 0.000 0.779 439 G HN 0.586 nan 8.290 nan 0.000 0.577 440 I N 0.720 121.293 120.570 0.004 0.000 2.091 440 I HA -0.227 3.943 4.170 -0.000 0.000 0.239 440 I C 2.812 178.932 176.117 0.005 0.000 1.061 440 I CA 1.609 62.911 61.300 0.004 0.000 1.317 440 I CB -0.154 37.848 38.000 0.003 0.000 1.031 440 I HN 0.021 nan 8.210 nan 0.000 0.401 441 K N 0.484 120.887 120.400 0.005 0.000 2.113 441 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 441 K C 2.155 178.759 176.600 0.007 0.000 1.047 441 K CA 1.196 57.487 56.287 0.006 0.000 0.928 441 K CB -0.976 31.527 32.500 0.005 0.000 0.716 441 K HN 0.246 nan 8.250 nan 0.000 0.446 442 V N 1.810 121.728 119.914 0.007 0.000 2.252 442 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 442 V C 2.555 178.654 176.094 0.009 0.000 1.056 442 V CA 2.160 64.464 62.300 0.008 0.000 1.022 442 V CB -0.908 30.919 31.823 0.008 0.000 0.641 442 V HN 0.352 nan 8.190 nan 0.000 0.445 443 A N -0.324 122.501 122.820 0.008 0.000 1.865 443 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 443 A C 2.208 179.798 177.584 0.010 0.000 1.191 443 A CA 2.041 54.083 52.037 0.009 0.000 0.623 443 A CB -0.625 18.379 19.000 0.007 0.000 0.826 443 A HN 0.506 nan 8.150 nan 0.000 0.444 444 L N -1.209 120.019 121.223 0.009 0.000 2.042 444 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 444 L C 2.848 179.724 176.870 0.011 0.000 1.076 444 L CA 1.873 56.719 54.840 0.010 0.000 0.749 444 L CB -0.535 41.529 42.059 0.009 0.000 0.893 444 L HN 0.489 nan 8.230 nan 0.000 0.432 445 R N 0.421 120.927 120.500 0.010 0.000 2.090 445 R HA -0.109 4.230 4.340 -0.000 0.000 0.228 445 R C 2.343 178.650 176.300 0.011 0.000 1.110 445 R CA 1.160 57.266 56.100 0.010 0.000 0.973 445 R CB -0.155 30.150 30.300 0.008 0.000 0.869 445 R HN 0.306 nan 8.270 nan 0.000 0.440 446 A N 0.975 123.802 122.820 0.012 0.000 1.978 446 A HA -0.169 4.150 4.320 -0.000 0.000 0.220 446 A C 2.104 179.697 177.584 0.015 0.000 1.170 446 A CA 1.460 53.505 52.037 0.013 0.000 0.636 446 A CB -0.429 18.579 19.000 0.015 0.000 0.810 446 A HN 0.367 nan 8.150 nan 0.000 0.448 447 M N -0.495 119.114 119.600 0.015 0.000 2.446 447 M HA -0.143 4.336 4.480 -0.000 0.000 0.263 447 M C 1.384 177.695 176.300 0.018 0.000 1.066 447 M CA 1.169 56.479 55.300 0.017 0.000 1.087 447 M CB -0.311 32.299 32.600 0.017 0.000 1.406 447 M HN 0.485 nan 8.290 nan 0.000 0.459 448 E N 0.197 120.406 120.200 0.016 0.000 2.482 448 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 448 E C 1.998 178.606 176.600 0.013 0.000 1.047 448 E CA 0.479 56.888 56.400 0.016 0.000 0.869 448 E CB -0.002 29.706 29.700 0.013 0.000 0.836 448 E HN 0.495 nan 8.360 nan 0.000 0.520 449 A N 2.512 125.340 122.820 0.014 0.000 1.858 449 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 449 A C -0.255 177.337 177.584 0.014 0.000 1.190 449 A CA 1.137 53.182 52.037 0.013 0.000 0.617 449 A CB -1.396 17.612 19.000 0.013 0.000 0.827 449 A HN 0.125 nan 8.150 nan 0.000 0.443 450 P HA -0.172 nan 4.420 nan 0.000 0.214 450 P C 1.762 179.074 177.300 0.020 0.000 1.163 450 P CA 1.164 64.275 63.100 0.019 0.000 0.889 450 P CB -0.124 31.589 31.700 0.022 0.000 0.790 451 L N -0.431 120.805 121.223 0.021 0.000 2.046 451 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 451 L C 2.363 179.238 176.870 0.008 0.000 1.077 451 L CA 1.844 56.698 54.840 0.023 0.000 0.747 451 L CB -0.654 41.420 42.059 0.026 0.000 0.896 451 L HN -0.213 nan 8.230 nan 0.000 0.432 452 R N -0.991 119.509 120.500 0.001 0.000 2.081 452 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 452 R C 2.331 178.629 176.300 -0.003 0.000 1.131 452 R CA 1.452 57.546 56.100 -0.009 0.000 0.960 452 R CB -0.640 29.656 30.300 -0.007 0.000 0.856 452 R HN 0.351 nan 8.270 nan 0.000 0.436 453 Q N 1.223 121.026 119.800 0.005 0.000 2.096 453 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 453 Q C 1.908 177.915 176.000 0.013 0.000 0.982 453 Q CA 1.629 57.437 55.803 0.008 0.000 0.850 453 Q CB -0.232 28.513 28.738 0.011 0.000 0.901 453 Q HN 0.378 nan 8.270 nan 0.000 0.422 454 I N -0.887 119.695 120.570 0.020 0.000 2.226 454 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 454 I C 1.908 178.051 176.117 0.044 0.000 1.100 454 I CA 0.810 62.130 61.300 0.033 0.000 1.374 454 I CB -0.099 37.928 38.000 0.045 0.000 1.057 454 I HN 0.042 nan 8.210 nan 0.000 0.413 455 V N 0.415 120.346 119.914 0.028 0.000 2.667 455 V HA -0.219 3.901 4.120 -0.000 0.000 0.252 455 V C 2.215 178.309 176.094 0.000 0.000 1.065 455 V CA 1.180 63.484 62.300 0.007 0.000 1.083 455 V CB -0.242 31.520 31.823 -0.102 0.000 0.692 455 V HN 0.357 nan 8.190 nan 0.000 0.468 456 L N 0.695 121.918 121.223 -0.001 0.000 2.072 456 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 456 L C 2.198 179.073 176.870 0.009 0.000 1.079 456 L CA 1.765 56.605 54.840 0.000 0.000 0.752 456 L CB -0.679 41.379 42.059 -0.001 0.000 0.906 456 L HN 0.295 nan 8.230 nan 0.000 0.436 457 N N -0.870 117.839 118.700 0.014 0.000 2.289 457 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 457 N C 1.755 177.277 175.510 0.020 0.000 1.016 457 N CA 1.630 54.689 53.050 0.015 0.000 0.872 457 N CB -0.835 37.661 38.487 0.014 0.000 0.973 457 N HN 0.432 nan 8.380 nan 0.000 0.433 458 C N -0.333 118.987 119.300 0.033 0.000 2.472 458 C HA 0.179 4.639 4.460 -0.000 0.000 0.278 458 C C 1.759 176.767 174.990 0.031 0.000 1.447 458 C CA 0.388 59.431 59.018 0.042 0.000 1.773 458 C CB -1.290 26.502 27.740 0.088 0.000 1.793 458 C HN 0.636 nan 8.230 nan 0.000 0.544 459 G N 0.751 109.563 108.800 0.019 0.000 2.143 459 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.248 459 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.248 459 G C -0.163 174.744 174.900 0.011 0.000 0.991 459 G CA 0.299 45.407 45.100 0.013 0.000 0.689 459 G HN 0.511 nan 8.290 nan 0.000 0.522 460 E N -0.020 120.184 120.200 0.007 0.000 2.254 460 E HA 0.445 4.795 4.350 -0.000 0.000 0.258 460 E C 0.201 176.782 176.600 -0.033 0.000 1.033 460 E CA -0.778 55.615 56.400 -0.011 0.000 0.893 460 E CB 0.619 30.303 29.700 -0.028 0.000 1.204 460 E HN 0.430 nan 8.360 nan 0.000 0.425 461 E N 2.323 122.498 120.200 -0.041 0.000 2.070 461 E HA 0.070 4.420 4.350 -0.000 0.000 0.282 461 E C -1.478 175.085 176.600 -0.062 0.000 1.104 461 E CA -1.592 54.785 56.400 -0.038 0.000 0.876 461 E CB 0.877 30.563 29.700 -0.023 0.000 1.055 461 E HN 0.157 nan 8.360 nan 0.000 0.401 462 P HA -0.209 nan 4.420 nan 0.000 0.216 462 P C 1.206 178.476 177.300 -0.050 0.000 1.153 462 P CA 1.224 64.286 63.100 -0.062 0.000 0.848 462 P CB 0.197 31.876 31.700 -0.036 0.000 0.787 463 S N -0.874 114.807 115.700 -0.031 0.000 2.447 463 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 463 S C 2.035 176.623 174.600 -0.019 0.000 1.006 463 S CA 0.979 59.167 58.200 -0.020 0.000 0.957 463 S CB -1.617 61.577 63.200 -0.011 0.000 0.773 463 S HN -0.024 nan 8.310 nan 0.000 0.507 464 V N 1.387 121.286 119.914 -0.025 0.000 2.407 464 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 464 V C 2.607 178.695 176.094 -0.011 0.000 1.041 464 V CA 1.257 63.549 62.300 -0.014 0.000 1.040 464 V CB -0.592 31.226 31.823 -0.008 0.000 0.671 464 V HN 0.436 nan 8.190 nan 0.000 0.455 465 V N 0.582 120.459 119.914 -0.062 0.000 2.343 465 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 465 V C 2.745 178.833 176.094 -0.010 0.000 1.051 465 V CA 1.984 64.235 62.300 -0.082 0.000 1.036 465 V CB -1.158 30.417 31.823 -0.412 0.000 0.654 465 V HN 0.543 nan 8.190 nan 0.000 0.451 466 A N 0.556 123.360 122.820 -0.027 0.000 1.908 466 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 466 A C 2.077 179.676 177.584 0.025 0.000 1.181 466 A CA 2.499 54.539 52.037 0.005 0.000 0.627 466 A CB -0.858 18.141 19.000 -0.003 0.000 0.818 466 A HN 0.646 nan 8.150 nan 0.000 0.445 467 N N -0.889 117.819 118.700 0.014 0.000 2.106 467 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 467 N C 1.679 177.202 175.510 0.021 0.000 1.029 467 N CA 2.254 55.312 53.050 0.014 0.000 0.848 467 N CB -0.403 38.085 38.487 0.002 0.000 1.007 467 N HN 0.351 nan 8.380 nan 0.000 0.423 468 T N -0.197 114.367 114.554 0.016 0.000 2.708 468 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 468 T C 1.938 176.701 174.700 0.105 0.000 1.037 468 T CA 1.449 63.544 62.100 -0.007 0.000 1.146 468 T CB -0.488 68.279 68.868 -0.168 0.000 0.865 468 T HN 0.036 nan 8.240 nan 0.000 0.435 469 V N 1.921 121.923 119.914 0.147 0.000 2.287 469 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 469 V C 2.501 178.701 176.094 0.176 0.000 1.053 469 V CA 1.601 64.014 62.300 0.189 0.000 1.027 469 V CB -0.544 31.357 31.823 0.129 0.000 0.646 469 V HN 0.497 nan 8.190 nan 0.000 0.447 470 K N 0.446 120.908 120.400 0.103 0.000 2.103 470 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 470 K C 2.216 178.859 176.600 0.072 0.000 1.048 470 K CA 1.548 57.881 56.287 0.077 0.000 0.930 470 K CB -0.692 31.835 32.500 0.044 0.000 0.716 470 K HN 0.577 nan 8.250 nan 0.000 0.444 471 G N 1.375 110.213 108.800 0.063 0.000 2.470 471 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 471 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 471 G C 0.777 175.678 174.900 0.001 0.000 1.121 471 G CA 0.711 45.824 45.100 0.022 0.000 0.766 471 G HN 0.368 nan 8.290 nan 0.000 0.553 472 G N -1.048 107.787 108.800 0.059 0.000 2.537 472 G HA2 0.468 4.428 3.960 -0.000 0.000 0.297 472 G HA3 0.468 4.428 3.960 -0.000 0.000 0.297 472 G C -1.370 173.539 174.900 0.015 0.000 1.310 472 G CA -0.300 44.756 45.100 -0.073 0.000 1.027 472 G HN 0.106 nan 8.290 nan 0.000 0.505 473 D N -2.499 117.885 120.400 -0.026 0.000 2.419 473 D HA 0.559 5.199 4.640 -0.000 0.000 0.234 473 D C 0.835 177.183 176.300 0.081 0.000 1.014 473 D CA 1.016 55.033 54.000 0.028 0.000 0.919 473 D CB 1.665 42.458 40.800 -0.013 0.000 1.366 473 D HN 0.979 nan 8.370 nan 0.000 0.490 474 G N 2.027 110.869 108.800 0.070 0.000 2.566 474 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 474 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 474 G C 0.450 175.412 174.900 0.104 0.000 1.225 474 G CA 0.078 45.223 45.100 0.074 0.000 0.966 474 G HN 0.617 nan 8.290 nan 0.000 0.560 475 N N 0.520 119.280 118.700 0.100 0.000 2.413 475 N HA 0.056 4.795 4.740 -0.000 0.000 0.207 475 N C 0.419 176.015 175.510 0.142 0.000 1.206 475 N CA 0.343 53.452 53.050 0.098 0.000 0.832 475 N CB -0.007 38.520 38.487 0.066 0.000 1.037 475 N HN 0.488 nan 8.380 nan 0.000 0.467 476 Y N 1.469 121.800 120.300 0.051 0.000 2.620 476 Y HA 0.271 4.820 4.550 -0.000 0.000 0.330 476 Y C 0.895 176.860 175.900 0.108 0.000 1.186 476 Y CA 0.434 58.578 58.100 0.074 0.000 1.467 476 Y CB 0.216 38.712 38.460 0.059 0.000 1.262 476 Y HN 0.134 nan 8.280 nan 0.000 0.550 477 G N 3.889 112.446 108.800 -0.406 0.000 2.561 477 G HA2 0.222 4.181 3.960 -0.000 0.000 0.310 477 G HA3 0.222 4.181 3.960 -0.000 0.000 0.310 477 G C -2.456 172.367 174.900 -0.128 0.000 1.292 477 G CA -0.975 43.990 45.100 -0.224 0.000 0.811 477 G HN 0.557 nan 8.290 nan 0.000 0.482 478 Y N 1.538 121.724 120.300 -0.191 0.000 2.341 478 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 478 Y C -0.120 175.640 175.900 -0.233 0.000 1.014 478 Y CA -1.408 56.496 58.100 -0.327 0.000 1.111 478 Y CB 1.638 39.894 38.460 -0.340 0.000 1.194 478 Y HN 0.441 nan 8.280 nan 0.000 0.462 479 N N 4.724 123.028 118.700 -0.660 0.000 2.469 479 N HA 0.203 4.943 4.740 -0.000 0.000 0.239 479 N C 0.357 175.427 175.510 -0.733 0.000 1.053 479 N CA 0.486 53.239 53.050 -0.496 0.000 0.937 479 N CB 1.351 39.627 38.487 -0.351 0.000 1.163 479 N HN 0.899 nan 8.380 nan 0.000 0.509 480 A N 3.854 126.404 122.820 -0.450 0.000 2.019 480 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 480 A C 2.066 179.513 177.584 -0.228 0.000 1.164 480 A CA 1.660 53.509 52.037 -0.313 0.000 0.644 480 A CB -0.554 18.423 19.000 -0.038 0.000 0.805 480 A HN 0.729 nan 8.150 nan 0.000 0.449 481 A N -0.239 122.466 122.820 -0.191 0.000 1.877 481 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 481 A C 2.350 179.848 177.584 -0.143 0.000 1.186 481 A CA 2.469 54.428 52.037 -0.129 0.000 0.620 481 A CB -1.111 17.829 19.000 -0.099 0.000 0.822 481 A HN 0.814 nan 8.150 nan 0.000 0.443 482 T N -3.625 110.810 114.554 -0.198 0.000 3.060 482 T HA 0.252 4.602 4.350 -0.000 0.000 0.249 482 T C 0.258 174.824 174.700 -0.223 0.000 1.079 482 T CA 0.652 62.647 62.100 -0.174 0.000 1.013 482 T CB -0.270 68.507 68.868 -0.151 0.000 0.975 482 T HN 0.552 nan 8.240 nan 0.000 0.518 483 E N 1.393 121.367 120.200 -0.375 0.000 2.228 483 E HA -0.144 4.206 4.350 -0.000 0.000 0.213 483 E C -0.700 175.677 176.600 -0.372 0.000 1.282 483 E CA 0.438 56.570 56.400 -0.448 0.000 0.707 483 E CB -0.773 28.862 29.700 -0.110 0.000 1.150 483 E HN 0.618 nan 8.360 nan 0.000 0.362 484 E N -0.485 119.401 120.200 -0.523 0.000 2.367 484 E HA 0.354 4.704 4.350 -0.000 0.000 0.273 484 E C -0.751 175.640 176.600 -0.349 0.000 0.903 484 E CA -0.747 55.488 56.400 -0.275 0.000 0.764 484 E CB 1.059 30.680 29.700 -0.133 0.000 1.252 484 E HN 0.063 nan 8.360 nan 0.000 0.446 485 Y N -0.186 120.105 120.300 -0.015 0.000 2.374 485 Y HA 0.653 5.203 4.550 -0.000 0.000 0.322 485 Y C 1.140 177.003 175.900 -0.062 0.000 1.275 485 Y CA 0.387 58.448 58.100 -0.066 0.000 1.307 485 Y CB 1.822 40.274 38.460 -0.012 0.000 1.282 485 Y HN 0.650 nan 8.280 nan 0.000 0.509 486 G N 0.666 109.479 108.800 0.021 0.000 2.315 486 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.294 486 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.294 486 G C -1.955 172.986 174.900 0.069 0.000 1.300 486 G CA -1.217 43.938 45.100 0.091 0.000 0.843 486 G HN 0.531 nan 8.290 nan 0.000 0.527 487 N N 1.092 119.856 118.700 0.105 0.000 2.405 487 N HA 0.086 4.826 4.740 -0.000 0.000 0.260 487 N C 1.729 177.260 175.510 0.036 0.000 1.152 487 N CA -0.420 52.686 53.050 0.094 0.000 0.948 487 N CB 0.687 39.228 38.487 0.091 0.000 1.111 487 N HN 0.435 nan 8.380 nan 0.000 0.485 488 M N 3.180 122.792 119.600 0.020 0.000 2.267 488 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 488 M C 1.414 177.715 176.300 0.002 0.000 1.063 488 M CA 0.947 56.243 55.300 -0.006 0.000 1.090 488 M CB -0.261 32.335 32.600 -0.006 0.000 1.392 488 M HN 0.542 nan 8.290 nan 0.000 0.422 489 I N 0.581 121.161 120.570 0.017 0.000 2.233 489 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 489 I C 1.884 178.007 176.117 0.010 0.000 1.093 489 I CA 1.343 62.651 61.300 0.014 0.000 1.380 489 I CB -1.403 36.609 38.000 0.021 0.000 1.067 489 I HN 0.217 nan 8.210 nan 0.000 0.413 490 D N 0.771 121.181 120.400 0.016 0.000 2.158 490 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 490 D C 2.172 178.473 176.300 0.002 0.000 0.995 490 D CA 1.317 55.325 54.000 0.012 0.000 0.846 490 D CB -0.227 40.585 40.800 0.020 0.000 0.941 490 D HN 0.337 nan 8.370 nan 0.000 0.456 491 M N -0.667 118.929 119.600 -0.005 0.000 2.659 491 M HA 0.113 4.593 4.480 -0.000 0.000 0.243 491 M C 1.105 177.391 176.300 -0.024 0.000 1.111 491 M CA 0.649 55.936 55.300 -0.021 0.000 1.070 491 M CB 0.261 32.837 32.600 -0.040 0.000 1.525 491 M HN 0.055 nan 8.290 nan 0.000 0.517 492 G N 2.189 110.981 108.800 -0.014 0.000 2.221 492 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.265 492 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.265 492 G C -0.081 174.809 174.900 -0.017 0.000 1.041 492 G CA -0.152 44.941 45.100 -0.013 0.000 0.807 492 G HN 0.522 nan 8.290 nan 0.000 0.502 493 I N 0.757 121.315 120.570 -0.021 0.000 2.337 493 I HA 0.549 4.718 4.170 -0.000 0.000 0.285 493 I C 0.162 176.272 176.117 -0.011 0.000 1.041 493 I CA -0.895 60.391 61.300 -0.023 0.000 1.199 493 I CB 0.633 38.609 38.000 -0.041 0.000 1.370 493 I HN 0.233 nan 8.210 nan 0.000 0.470 494 L N 3.532 124.752 121.223 -0.004 0.000 2.469 494 L HA 0.745 5.085 4.340 -0.000 0.000 0.256 494 L C -1.309 175.565 176.870 0.007 0.000 1.006 494 L CA -0.794 54.048 54.840 0.003 0.000 0.832 494 L CB 1.424 43.487 42.059 0.006 0.000 1.421 494 L HN 0.089 nan 8.230 nan 0.000 0.410 495 D N 0.197 120.604 120.400 0.012 0.000 2.299 495 D HA 0.542 5.182 4.640 -0.000 0.000 0.243 495 D C -2.717 173.593 176.300 0.018 0.000 0.982 495 D CA -1.348 52.662 54.000 0.016 0.000 0.924 495 D CB 1.971 42.782 40.800 0.019 0.000 1.238 495 D HN 0.401 nan 8.370 nan 0.000 0.484 496 P HA 0.071 nan 4.420 nan 0.000 0.267 496 P C 0.812 178.124 177.300 0.021 0.000 1.205 496 P CA -0.016 63.096 63.100 0.021 0.000 0.765 496 P CB 0.424 32.139 31.700 0.025 0.000 0.828 497 T N 2.535 117.099 114.554 0.018 0.000 2.680 497 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 497 T C 1.590 176.300 174.700 0.017 0.000 1.033 497 T CA 1.780 63.890 62.100 0.016 0.000 1.152 497 T CB -0.436 68.439 68.868 0.013 0.000 0.859 497 T HN 0.500 nan 8.240 nan 0.000 0.452 498 K N 0.789 121.200 120.400 0.018 0.000 2.152 498 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 498 K C 2.374 178.995 176.600 0.034 0.000 1.048 498 K CA 1.365 57.665 56.287 0.022 0.000 0.933 498 K CB -0.309 32.203 32.500 0.021 0.000 0.721 498 K HN 0.353 nan 8.250 nan 0.000 0.447 499 V N -0.430 119.506 119.914 0.036 0.000 2.488 499 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 499 V C 1.642 177.764 176.094 0.046 0.000 1.046 499 V CA 2.202 64.530 62.300 0.047 0.000 1.053 499 V CB -0.381 31.469 31.823 0.045 0.000 0.679 499 V HN 0.328 nan 8.190 nan 0.000 0.458 500 T N 0.540 115.114 114.554 0.033 0.000 2.821 500 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 500 T C 1.923 176.639 174.700 0.026 0.000 1.046 500 T CA 1.967 64.085 62.100 0.030 0.000 1.139 500 T CB -0.324 68.558 68.868 0.024 0.000 0.871 500 T HN 0.621 nan 8.240 nan 0.000 0.454 501 R N 1.037 121.547 120.500 0.018 0.000 2.070 501 R HA -0.088 4.252 4.340 -0.000 0.000 0.233 501 R C 2.514 178.809 176.300 -0.009 0.000 1.137 501 R CA 1.881 57.981 56.100 0.000 0.000 0.945 501 R CB -0.406 29.889 30.300 -0.008 0.000 0.845 501 R HN 0.226 nan 8.270 nan 0.000 0.430 502 S N 0.669 116.380 115.700 0.020 0.000 2.382 502 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 502 S C 2.021 176.712 174.600 0.151 0.000 1.027 502 S CA 1.115 59.352 58.200 0.061 0.000 0.991 502 S CB -0.276 63.027 63.200 0.172 0.000 0.823 502 S HN 0.581 nan 8.310 nan 0.000 0.469 503 A N 1.712 124.604 122.820 0.120 0.000 1.865 503 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 503 A C 2.111 179.752 177.584 0.095 0.000 1.191 503 A CA 1.205 53.315 52.037 0.122 0.000 0.623 503 A CB -0.842 18.203 19.000 0.075 0.000 0.826 503 A HN 0.449 nan 8.150 nan 0.000 0.444 504 L N -0.806 120.444 121.223 0.045 0.000 2.083 504 L HA -0.237 4.102 4.340 -0.000 0.000 0.209 504 L C 2.760 179.629 176.870 -0.000 0.000 1.083 504 L CA 1.945 56.799 54.840 0.022 0.000 0.752 504 L CB -0.479 41.583 42.059 0.006 0.000 0.899 504 L HN 0.560 nan 8.230 nan 0.000 0.433 505 Q N -1.571 118.197 119.800 -0.054 0.000 2.083 505 Q HA -0.203 4.137 4.340 -0.000 0.000 0.198 505 Q C 2.021 177.936 176.000 -0.142 0.000 0.969 505 Q CA 1.546 57.262 55.803 -0.145 0.000 0.838 505 Q CB -0.082 28.490 28.738 -0.276 0.000 0.900 505 Q HN 0.454 nan 8.270 nan 0.000 0.436 506 Y N 0.174 120.477 120.300 0.005 0.000 2.184 506 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 506 Y C 2.393 178.296 175.900 0.005 0.000 1.129 506 Y CA 0.969 59.071 58.100 0.004 0.000 1.144 506 Y CB -0.701 37.761 38.460 0.004 0.000 0.995 506 Y HN 0.117 nan 8.280 nan 0.000 0.513 507 A N 0.055 122.972 122.820 0.162 0.000 1.948 507 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 507 A C 2.400 180.022 177.584 0.063 0.000 1.177 507 A CA 2.156 54.249 52.037 0.092 0.000 0.636 507 A CB -1.185 17.854 19.000 0.066 0.000 0.815 507 A HN 0.413 nan 8.150 nan 0.000 0.449 508 A N -1.410 121.436 122.820 0.043 0.000 2.016 508 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 508 A C 2.349 179.947 177.584 0.025 0.000 1.162 508 A CA 1.656 53.706 52.037 0.023 0.000 0.662 508 A CB -0.767 18.236 19.000 0.004 0.000 0.812 508 A HN 0.511 nan 8.150 nan 0.000 0.450 509 S N 0.087 115.807 115.700 0.033 0.000 2.378 509 S HA -0.193 4.277 4.470 -0.000 0.000 0.221 509 S C 2.028 176.661 174.600 0.054 0.000 1.037 509 S CA 2.453 60.680 58.200 0.045 0.000 1.069 509 S CB -0.740 62.506 63.200 0.077 0.000 1.006 509 S HN 0.704 nan 8.310 nan 0.000 0.423 510 V N 1.480 121.437 119.914 0.072 0.000 2.407 510 V HA -0.008 4.112 4.120 -0.000 0.000 0.248 510 V C 2.717 178.834 176.094 0.039 0.000 1.055 510 V CA 1.594 63.926 62.300 0.052 0.000 1.049 510 V CB -1.871 29.981 31.823 0.048 0.000 0.662 510 V HN 0.564 nan 8.190 nan 0.000 0.455 511 A N 1.501 124.344 122.820 0.037 0.000 1.940 511 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 511 A C 2.385 179.983 177.584 0.023 0.000 1.176 511 A CA 2.160 54.214 52.037 0.028 0.000 0.631 511 A CB -1.374 17.641 19.000 0.025 0.000 0.814 511 A HN 0.621 nan 8.150 nan 0.000 0.446 512 G N -0.425 108.389 108.800 0.023 0.000 2.402 512 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 512 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 512 G C 1.545 176.456 174.900 0.019 0.000 1.162 512 G CA 0.906 46.017 45.100 0.018 0.000 0.777 512 G HN 0.430 nan 8.290 nan 0.000 0.539 513 L N -0.247 120.990 121.223 0.023 0.000 2.083 513 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 513 L C 2.851 179.734 176.870 0.021 0.000 1.083 513 L CA 1.406 56.259 54.840 0.022 0.000 0.752 513 L CB -0.267 41.808 42.059 0.025 0.000 0.899 513 L HN 0.333 nan 8.230 nan 0.000 0.433 514 M N -0.238 119.375 119.600 0.022 0.000 2.156 514 M HA -0.157 4.322 4.480 -0.000 0.000 0.264 514 M C 2.144 178.455 176.300 0.018 0.000 1.067 514 M CA 1.715 57.028 55.300 0.021 0.000 1.131 514 M CB 0.015 32.629 32.600 0.022 0.000 1.368 514 M HN 0.077 nan 8.290 nan 0.000 0.416 515 I N 0.353 120.934 120.570 0.018 0.000 2.614 515 I HA -0.186 3.984 4.170 -0.000 0.000 0.258 515 I C 1.113 177.240 176.117 0.017 0.000 1.189 515 I CA 1.439 62.748 61.300 0.016 0.000 1.462 515 I CB -0.219 37.790 38.000 0.015 0.000 1.092 515 I HN 0.488 nan 8.210 nan 0.000 0.442 516 T N -3.601 110.964 114.554 0.018 0.000 3.243 516 T HA 0.187 4.536 4.350 -0.000 0.000 0.264 516 T C 0.460 175.173 174.700 0.021 0.000 1.000 516 T CA -0.329 61.782 62.100 0.019 0.000 0.901 516 T CB -0.311 68.567 68.868 0.017 0.000 1.083 516 T HN -0.107 nan 8.240 nan 0.000 0.559 517 T N 2.320 116.886 114.554 0.020 0.000 2.767 517 T HA 0.309 4.659 4.350 -0.000 0.000 0.288 517 T C 0.631 175.344 174.700 0.022 0.000 0.963 517 T CA -0.478 61.633 62.100 0.018 0.000 1.019 517 T CB 1.489 70.365 68.868 0.014 0.000 0.923 517 T HN 0.082 nan 8.240 nan 0.000 0.468 518 E N 0.734 120.953 120.200 0.031 0.000 2.431 518 E HA 0.159 4.509 4.350 -0.000 0.000 0.200 518 E C 0.162 176.781 176.600 0.033 0.000 0.995 518 E CA 0.124 56.562 56.400 0.063 0.000 0.915 518 E CB 0.555 30.323 29.700 0.113 0.000 0.930 518 E HN 0.555 nan 8.360 nan 0.000 0.496 519 C N 0.544 119.811 119.300 -0.055 0.000 2.686 519 C HA 0.691 5.151 4.460 -0.000 0.000 0.318 519 C C -1.114 173.781 174.990 -0.158 0.000 1.160 519 C CA -0.638 58.232 59.018 -0.246 0.000 1.396 519 C CB 0.246 27.819 27.740 -0.277 0.000 1.924 519 C HN 0.120 nan 8.230 nan 0.000 0.471 520 M N 4.856 124.356 119.600 -0.168 0.000 2.464 520 M HA 0.666 5.146 4.480 -0.000 0.000 0.308 520 M C -1.049 175.299 176.300 0.079 0.000 1.127 520 M CA -0.593 54.719 55.300 0.019 0.000 0.913 520 M CB 2.195 34.913 32.600 0.196 0.000 1.689 520 M HN 0.378 nan 8.290 nan 0.000 0.445 521 V N 0.821 120.765 119.914 0.050 0.000 2.588 521 V HA 0.840 4.959 4.120 -0.000 0.000 0.304 521 V C -0.406 175.652 176.094 -0.060 0.000 1.042 521 V CA -0.424 61.887 62.300 0.018 0.000 0.877 521 V CB 2.036 33.847 31.823 -0.020 0.000 0.996 521 V HN 0.957 nan 8.190 nan 0.000 0.425 522 T N 1.676 116.152 114.554 -0.130 0.000 2.769 522 T HA 0.370 4.720 4.350 -0.000 0.000 0.306 522 T C -1.684 172.914 174.700 -0.169 0.000 1.400 522 T CA -0.552 61.414 62.100 -0.222 0.000 1.007 522 T CB 1.933 70.510 68.868 -0.485 0.000 1.392 522 T HN 0.639 nan 8.240 nan 0.000 0.500 523 D N 1.651 121.963 120.400 -0.146 0.000 2.362 523 D HA 0.322 4.961 4.640 -0.000 0.000 0.242 523 D C 0.243 176.488 176.300 -0.092 0.000 1.132 523 D CA -0.018 53.927 54.000 -0.092 0.000 0.907 523 D CB 0.504 41.259 40.800 -0.075 0.000 1.195 523 D HN 0.418 nan 8.370 nan 0.000 0.429 524 L N 3.380 124.577 121.223 -0.044 0.000 2.455 524 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 524 L C -1.210 175.642 176.870 -0.029 0.000 1.174 524 L CA -1.330 53.497 54.840 -0.021 0.000 0.869 524 L CB 0.059 42.119 42.059 0.002 0.000 1.130 524 L HN 0.318 nan 8.230 nan 0.000 0.474 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 525 P CB 0.000 31.697 31.700 -0.005 0.000 0.726