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 1j2u_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.017 0.000 0.988 3 K CA 0.000 56.293 56.287 0.009 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 S N 1.471 117.198 115.700 0.046 0.000 2.631 4 S HA -0.062 4.361 4.470 -0.078 0.000 0.311 4 S C 1.132 175.744 174.600 0.020 0.000 1.254 4 S CA 0.502 58.749 58.200 0.079 0.000 1.039 4 S CB 0.382 63.671 63.200 0.149 0.000 0.753 4 S HN 0.563 nan 8.310 nan 0.000 0.494 5 V N 2.953 122.826 119.914 -0.067 0.000 3.647 5 V HA 0.452 4.525 4.120 -0.078 0.000 0.279 5 V C 0.055 175.990 176.094 -0.265 0.000 1.314 5 V CA -0.036 62.146 62.300 -0.196 0.000 1.125 5 V CB -0.876 30.758 31.823 -0.314 0.000 0.907 5 V HN 0.618 nan 8.190 nan 0.000 0.434 6 F N 0.092 120.058 119.950 0.028 0.000 2.391 6 F HA 0.499 4.978 4.527 -0.080 0.000 0.359 6 F C 1.492 177.318 175.800 0.044 0.000 1.122 6 F CA -0.255 57.764 58.000 0.032 0.000 1.120 6 F CB 1.792 40.804 39.000 0.020 0.000 1.142 6 F HN -0.189 nan 8.300 nan 0.000 0.483 7 V N 3.473 123.519 119.914 0.220 0.000 2.380 7 V HA -0.312 3.761 4.120 -0.078 0.000 0.251 7 V C 2.349 178.506 176.094 0.105 0.000 1.063 7 V CA 2.438 64.832 62.300 0.158 0.000 1.055 7 V CB -1.102 30.789 31.823 0.113 0.000 0.657 7 V HN 1.067 nan 8.190 nan 0.000 0.455 8 G N -0.847 108.025 108.800 0.120 0.000 2.448 8 G HA2 -0.217 3.696 3.960 -0.078 0.000 0.219 8 G HA3 -0.217 3.696 3.960 -0.078 0.000 0.219 8 G C 1.369 176.305 174.900 0.060 0.000 1.127 8 G CA 0.692 45.829 45.100 0.062 0.000 0.766 8 G HN 0.606 nan 8.290 nan 0.000 0.552 9 E N -0.565 119.698 120.200 0.105 0.000 2.479 9 E HA 0.235 4.538 4.350 -0.078 0.000 0.193 9 E C 0.379 177.027 176.600 0.079 0.000 1.049 9 E CA -0.367 56.084 56.400 0.085 0.000 0.870 9 E CB 0.230 30.000 29.700 0.116 0.000 0.944 9 E HN 0.337 nan 8.360 nan 0.000 0.492 10 L N 0.924 122.199 121.223 0.087 0.000 2.375 10 L HA 0.271 4.565 4.340 -0.078 0.000 0.268 10 L C 0.865 177.774 176.870 0.065 0.000 1.058 10 L CA -0.817 54.069 54.840 0.078 0.000 0.803 10 L CB 1.292 43.420 42.059 0.115 0.000 1.212 10 L HN -0.008 nan 8.230 nan 0.000 0.451 11 T N -3.186 111.392 114.554 0.039 0.000 2.849 11 T HA 0.057 4.360 4.350 -0.078 0.000 0.284 11 T C 1.181 175.923 174.700 0.071 0.000 1.004 11 T CA -0.660 61.456 62.100 0.026 0.000 1.021 11 T CB 0.897 69.720 68.868 -0.076 0.000 1.013 11 T HN 0.810 nan 8.240 nan 0.000 0.527 12 W N 1.040 122.349 121.300 0.015 0.000 2.425 12 W HA -0.010 4.633 4.660 -0.029 0.000 0.277 12 W C 1.042 177.603 176.519 0.071 0.000 1.231 12 W CA 0.438 57.798 57.345 0.026 0.000 1.248 12 W CB -0.720 28.729 29.460 -0.019 0.000 1.117 12 W HN 0.487 nan 8.180 nan 0.000 0.568 13 K N 1.438 121.435 120.400 -0.671 0.000 2.057 13 K HA -0.128 4.145 4.320 -0.078 0.000 0.206 13 K C 1.835 178.299 176.600 -0.226 0.000 1.050 13 K CA 1.782 57.673 56.287 -0.661 0.000 0.935 13 K CB -0.623 31.427 32.500 -0.751 0.000 0.715 13 K HN 0.348 nan 8.250 nan 0.000 0.439 14 E N -0.198 119.923 120.200 -0.132 0.000 2.077 14 E HA -0.207 4.096 4.350 -0.078 0.000 0.193 14 E C 1.997 178.615 176.600 0.031 0.000 0.989 14 E CA 1.148 57.522 56.400 -0.044 0.000 0.800 14 E CB -0.267 29.424 29.700 -0.015 0.000 0.746 14 E HN 0.289 nan 8.360 nan 0.000 0.452 15 Y N 1.833 122.117 120.300 -0.026 0.000 2.145 15 Y HA -0.232 4.278 4.550 -0.067 0.000 0.286 15 Y C 2.294 178.199 175.900 0.009 0.000 1.145 15 Y CA 1.997 60.101 58.100 0.007 0.000 1.148 15 Y CB -0.049 38.432 38.460 0.036 0.000 0.981 15 Y HN -0.015 nan 8.280 nan 0.000 0.507 16 E N 0.085 120.355 120.200 0.116 0.000 2.085 16 E HA -0.260 4.043 4.350 -0.078 0.000 0.194 16 E C 2.237 178.793 176.600 -0.074 0.000 0.994 16 E CA 1.209 57.632 56.400 0.039 0.000 0.801 16 E CB -0.342 29.464 29.700 0.178 0.000 0.743 16 E HN 0.579 nan 8.360 nan 0.000 0.453 17 A N 1.296 124.069 122.820 -0.078 0.000 1.902 17 A HA -0.159 4.115 4.320 -0.078 0.000 0.217 17 A C 2.178 179.697 177.584 -0.108 0.000 1.181 17 A CA 1.179 53.165 52.037 -0.084 0.000 0.623 17 A CB -0.377 18.575 19.000 -0.081 0.000 0.818 17 A HN 0.119 nan 8.150 nan 0.000 0.443 18 R N -0.453 119.961 120.500 -0.143 0.000 2.092 18 R HA -0.048 4.245 4.340 -0.078 0.000 0.231 18 R C 2.097 178.274 176.300 -0.205 0.000 1.119 18 R CA 1.396 57.400 56.100 -0.160 0.000 0.970 18 R CB -1.152 29.053 30.300 -0.158 0.000 0.864 18 R HN 0.439 nan 8.270 nan 0.000 0.440 19 V N 1.201 120.934 119.914 -0.302 0.000 2.427 19 V HA -0.155 3.918 4.120 -0.078 0.000 0.248 19 V C 2.478 178.486 176.094 -0.143 0.000 1.051 19 V CA 1.634 63.778 62.300 -0.260 0.000 1.048 19 V CB -0.805 30.823 31.823 -0.325 0.000 0.666 19 V HN 0.279 nan 8.190 nan 0.000 0.456 20 A N 0.192 122.945 122.820 -0.113 0.000 2.019 20 A HA -0.098 4.175 4.320 -0.078 0.000 0.219 20 A C 2.387 179.933 177.584 -0.063 0.000 1.164 20 A CA 1.763 53.761 52.037 -0.065 0.000 0.644 20 A CB -0.614 18.358 19.000 -0.046 0.000 0.805 20 A HN 0.576 nan 8.150 nan 0.000 0.449 21 A N -1.884 120.889 122.820 -0.078 0.000 2.024 21 A HA 0.270 4.543 4.320 -0.078 0.000 0.220 21 A C 2.170 179.716 177.584 -0.063 0.000 1.164 21 A CA 1.832 53.829 52.037 -0.067 0.000 0.643 21 A CB -0.787 18.169 19.000 -0.074 0.000 0.806 21 A HN 1.851 nan 8.150 nan 0.000 0.451 22 G N -0.742 108.013 108.800 -0.075 0.000 2.259 22 G HA2 -0.233 3.681 3.960 -0.078 0.000 0.217 22 G HA3 -0.233 3.681 3.960 -0.078 0.000 0.217 22 G C 0.167 175.017 174.900 -0.083 0.000 1.001 22 G CA 0.758 45.817 45.100 -0.068 0.000 0.627 22 G HN 0.979 nan 8.290 nan 0.000 0.501 23 D N -0.285 120.058 120.400 -0.095 0.000 2.673 23 D HA 0.371 4.964 4.640 -0.078 0.000 0.278 23 D C 0.502 176.713 176.300 -0.148 0.000 1.393 23 D CA 0.031 53.966 54.000 -0.108 0.000 0.805 23 D CB -0.754 40.007 40.800 -0.065 0.000 1.110 23 D HN 0.443 nan 8.370 nan 0.000 0.476 24 C N 1.072 120.271 119.300 -0.168 0.000 2.648 24 C HA 0.439 4.853 4.460 -0.078 0.000 0.419 24 C C 0.340 175.180 174.990 -0.251 0.000 1.352 24 C CA -0.110 58.799 59.018 -0.182 0.000 1.816 24 C CB -0.387 27.242 27.740 -0.184 0.000 2.598 24 C HN 0.236 nan 8.230 nan 0.000 0.598 25 V N 8.417 128.194 119.914 -0.227 0.000 2.394 25 V HA 0.417 4.491 4.120 -0.078 0.000 0.282 25 V C 0.201 176.196 176.094 -0.165 0.000 1.031 25 V CA -0.242 61.884 62.300 -0.289 0.000 0.881 25 V CB 1.339 33.035 31.823 -0.212 0.000 0.982 25 V HN 0.738 nan 8.190 nan 0.000 0.451 26 L N 5.742 126.875 121.223 -0.151 0.000 2.331 26 L HA 0.689 4.983 4.340 -0.078 0.000 0.275 26 L C -0.342 176.525 176.870 -0.006 0.000 1.022 26 L CA -0.485 54.336 54.840 -0.031 0.000 0.812 26 L CB 1.828 43.910 42.059 0.039 0.000 1.257 26 L HN 0.490 nan 8.230 nan 0.000 0.435 27 M N 4.107 123.720 119.600 0.021 0.000 2.395 27 M HA 0.469 4.903 4.480 -0.078 0.000 0.307 27 M C -1.438 174.895 176.300 0.056 0.000 1.091 27 M CA -0.637 54.681 55.300 0.031 0.000 0.919 27 M CB 2.895 35.493 32.600 -0.003 0.000 1.662 27 M HN 0.278 nan 8.290 nan 0.000 0.440 28 L N 5.391 126.654 121.223 0.068 0.000 2.372 28 L HA 0.655 4.949 4.340 -0.078 0.000 0.273 28 L C -2.698 174.217 176.870 0.075 0.000 0.989 28 L CA -1.522 53.366 54.840 0.080 0.000 0.841 28 L CB 1.582 43.694 42.059 0.088 0.000 1.225 28 L HN 0.288 nan 8.230 nan 0.000 0.414 29 P HA 0.247 nan 4.420 nan 0.000 0.276 29 P C -1.165 176.188 177.300 0.087 0.000 1.235 29 P CA -0.112 63.033 63.100 0.076 0.000 0.772 29 P CB 1.245 32.990 31.700 0.075 0.000 0.871 30 V N 3.738 123.715 119.914 0.105 0.000 2.349 30 V HA 0.617 4.690 4.120 -0.078 0.000 0.284 30 V C 0.832 177.025 176.094 0.165 0.000 1.014 30 V CA -0.119 62.256 62.300 0.125 0.000 0.826 30 V CB 1.074 32.977 31.823 0.133 0.000 1.009 30 V HN 0.770 nan 8.190 nan 0.000 0.431 31 G N 3.005 111.883 108.800 0.130 0.000 3.247 31 G HA2 0.970 4.884 3.960 -0.078 0.000 0.163 31 G HA3 0.970 4.884 3.960 -0.078 0.000 0.163 31 G C -0.489 174.440 174.900 0.049 0.000 1.206 31 G CA -0.133 45.048 45.100 0.136 0.000 0.918 31 G HN 1.243 nan 8.290 nan 0.000 0.625 32 A N -1.940 120.842 122.820 -0.063 0.000 2.567 32 A HA 0.553 4.827 4.320 -0.078 0.000 0.291 32 A C -2.200 175.279 177.584 -0.174 0.000 1.048 32 A CA -0.475 51.428 52.037 -0.223 0.000 0.661 32 A CB 1.205 19.794 19.000 -0.685 0.000 1.288 32 A HN 1.435 nan 8.150 nan 0.000 0.424 33 L N 1.074 122.189 121.223 -0.181 0.000 2.295 33 L HA 0.804 5.097 4.340 -0.078 0.000 0.281 33 L C -0.225 176.637 176.870 -0.014 0.000 1.018 33 L CA 0.289 55.063 54.840 -0.111 0.000 0.841 33 L CB 0.805 42.769 42.059 -0.159 0.000 1.218 33 L HN 0.798 nan 8.230 nan 0.000 0.424 34 E N 2.718 122.963 120.200 0.075 0.000 2.335 34 E HA 0.330 4.633 4.350 -0.078 0.000 0.280 34 E C -1.344 175.363 176.600 0.179 0.000 0.918 34 E CA -0.842 55.621 56.400 0.106 0.000 0.765 34 E CB 1.427 31.202 29.700 0.125 0.000 1.218 34 E HN 0.651 nan 8.360 nan 0.000 0.425 35 Q N 2.229 122.058 119.800 0.049 0.000 2.304 35 Q HA 0.045 4.338 4.340 -0.078 0.000 0.301 35 Q C -0.965 175.022 176.000 -0.023 0.000 1.063 35 Q CA 0.950 56.755 55.803 0.004 0.000 0.947 35 Q CB 0.328 28.970 28.738 -0.159 0.000 1.201 35 Q HN 0.534 nan 8.270 nan 0.000 0.389 36 H N 1.975 121.007 119.070 -0.064 0.000 2.674 36 H HA 0.481 4.991 4.556 -0.077 0.000 0.235 36 H C 0.245 175.461 175.328 -0.186 0.000 1.330 36 H CA 0.431 56.368 56.048 -0.184 0.000 1.052 36 H CB 0.638 30.284 29.762 -0.193 0.000 1.954 36 H HN 1.119 nan 8.280 nan 0.000 0.566 37 G N -0.408 108.383 108.800 -0.014 0.000 2.693 37 G HA2 -0.289 3.624 3.960 -0.078 0.000 0.226 37 G HA3 -0.289 3.624 3.960 -0.078 0.000 0.226 37 G C 0.435 175.487 174.900 0.254 0.000 1.354 37 G CA -0.039 45.138 45.100 0.128 0.000 0.873 37 G HN 0.641 nan 8.290 nan 0.000 0.562 38 H N 0.305 119.472 119.070 0.162 0.000 2.535 38 H HA -0.006 4.504 4.556 -0.078 0.000 0.273 38 H C 2.007 177.415 175.328 0.134 0.000 0.983 38 H CA 1.032 57.160 56.048 0.134 0.000 1.238 38 H CB 0.189 30.036 29.762 0.142 0.000 1.412 38 H HN 0.655 nan 8.280 nan 0.000 0.562 39 H N -1.117 118.048 119.070 0.157 0.000 2.652 39 H HA 0.290 4.799 4.556 -0.078 0.000 0.274 39 H C 0.303 175.671 175.328 0.067 0.000 1.021 39 H CA -0.136 55.968 56.048 0.094 0.000 1.187 39 H CB 0.455 30.259 29.762 0.069 0.000 1.505 39 H HN 0.190 nan 8.280 nan 0.000 0.530 40 M N 1.415 120.782 119.600 -0.387 0.000 2.575 40 M HA 0.374 4.807 4.480 -0.078 0.000 0.284 40 M C -0.415 175.799 176.300 -0.143 0.000 1.253 40 M CA -0.825 54.296 55.300 -0.298 0.000 0.861 40 M CB 2.798 35.114 32.600 -0.473 0.000 1.733 40 M HN 0.290 nan 8.290 nan 0.000 0.462 41 C N 0.648 119.883 119.300 -0.108 0.000 2.560 41 C HA 0.414 4.827 4.460 -0.078 0.000 0.334 41 C C 1.270 176.219 174.990 -0.068 0.000 1.404 41 C CA -0.557 58.417 59.018 -0.074 0.000 2.410 41 C CB 0.018 27.711 27.740 -0.080 0.000 2.268 41 C HN 1.010 nan 8.230 nan 0.000 0.673 42 M N 1.447 121.027 119.600 -0.033 0.000 2.502 42 M HA 0.052 4.485 4.480 -0.078 0.000 0.243 42 M C 1.556 177.840 176.300 -0.027 0.000 1.130 42 M CA 0.565 55.881 55.300 0.027 0.000 1.055 42 M CB -0.657 31.966 32.600 0.039 0.000 1.457 42 M HN 0.923 nan 8.290 nan 0.000 0.488 43 N N -0.060 118.577 118.700 -0.105 0.000 2.268 43 N HA 0.038 4.731 4.740 -0.078 0.000 0.204 43 N C 1.002 176.420 175.510 -0.154 0.000 1.124 43 N CA -0.228 52.742 53.050 -0.132 0.000 0.838 43 N CB 0.215 38.608 38.487 -0.156 0.000 0.994 43 N HN 0.003 nan 8.380 nan 0.000 0.489 44 V N 1.691 121.464 119.914 -0.235 0.000 2.278 44 V HA -0.298 3.775 4.120 -0.078 0.000 0.251 44 V C 1.522 177.581 176.094 -0.059 0.000 1.062 44 V CA 2.052 64.204 62.300 -0.247 0.000 1.038 44 V CB -0.487 30.972 31.823 -0.606 0.000 0.646 44 V HN 0.395 nan 8.190 nan 0.000 0.447 45 D N -0.731 119.689 120.400 0.033 0.000 2.350 45 D HA -0.062 4.532 4.640 -0.078 0.000 0.216 45 D C 1.868 178.259 176.300 0.151 0.000 0.968 45 D CA 0.721 54.858 54.000 0.229 0.000 0.894 45 D CB 0.051 41.068 40.800 0.361 0.000 0.909 45 D HN 0.383 nan 8.370 nan 0.000 0.520 46 V N 0.239 120.173 119.914 0.032 0.000 2.436 46 V HA -0.063 4.011 4.120 -0.078 0.000 0.240 46 V C 2.550 178.634 176.094 -0.017 0.000 1.040 46 V CA 0.512 62.810 62.300 -0.003 0.000 1.052 46 V CB -0.298 31.481 31.823 -0.073 0.000 0.707 46 V HN 0.141 nan 8.190 nan 0.000 0.469 47 L N -0.265 120.916 121.223 -0.070 0.000 2.013 47 L HA -0.234 4.060 4.340 -0.078 0.000 0.212 47 L C 2.456 179.342 176.870 0.027 0.000 1.073 47 L CA 1.759 56.545 54.840 -0.091 0.000 0.753 47 L CB -0.603 41.308 42.059 -0.247 0.000 0.890 47 L HN 0.312 nan 8.230 nan 0.000 0.432 48 L N -0.347 120.891 121.223 0.025 0.000 2.005 48 L HA -0.121 4.172 4.340 -0.078 0.000 0.207 48 L C -0.087 176.630 176.870 -0.255 0.000 1.072 48 L CA 1.256 56.063 54.840 -0.055 0.000 0.744 48 L CB -2.117 39.956 42.059 0.024 0.000 0.895 48 L HN 0.240 nan 8.230 nan 0.000 0.433 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 1.455 178.702 177.300 -0.090 0.000 1.148 49 P CA 1.423 64.385 63.100 -0.230 0.000 0.803 49 P CB -0.113 31.586 31.700 -0.003 0.000 0.782 50 T N 0.134 114.684 114.554 -0.006 0.000 2.777 50 T HA -0.028 4.275 4.350 -0.078 0.000 0.266 50 T C 2.086 176.845 174.700 0.099 0.000 1.040 50 T CA 1.585 63.733 62.100 0.081 0.000 1.141 50 T CB -0.729 68.202 68.868 0.104 0.000 0.868 50 T HN 0.075 nan 8.240 nan 0.000 0.444 51 A N 1.034 123.897 122.820 0.072 0.000 1.902 51 A HA -0.042 4.232 4.320 -0.078 0.000 0.217 51 A C 2.560 180.129 177.584 -0.026 0.000 1.181 51 A CA 1.332 53.410 52.037 0.068 0.000 0.623 51 A CB -0.958 18.091 19.000 0.082 0.000 0.818 51 A HN 0.357 nan 8.150 nan 0.000 0.443 52 V N -0.949 118.901 119.914 -0.107 0.000 2.358 52 V HA -0.296 3.778 4.120 -0.078 0.000 0.246 52 V C 2.640 178.670 176.094 -0.107 0.000 1.047 52 V CA 1.895 64.113 62.300 -0.136 0.000 1.035 52 V CB -1.204 30.480 31.823 -0.233 0.000 0.658 52 V HN 0.701 nan 8.190 nan 0.000 0.452 53 C N -0.173 119.074 119.300 -0.090 0.000 2.413 53 C HA -0.204 4.210 4.460 -0.078 0.000 0.276 53 C C 2.833 177.746 174.990 -0.127 0.000 1.248 53 C CA 1.641 60.607 59.018 -0.087 0.000 1.742 53 C CB -0.912 26.799 27.740 -0.048 0.000 2.017 53 C HN 0.601 nan 8.230 nan 0.000 0.481 54 K N 0.437 120.769 120.400 -0.113 0.000 2.032 54 K HA -0.190 4.084 4.320 -0.078 0.000 0.209 54 K C 2.260 178.779 176.600 -0.136 0.000 1.048 54 K CA 1.588 57.762 56.287 -0.189 0.000 0.927 54 K CB -0.175 32.315 32.500 -0.016 0.000 0.712 54 K HN 0.445 nan 8.250 nan 0.000 0.441 55 R N -0.073 120.376 120.500 -0.085 0.000 2.075 55 R HA -0.062 4.232 4.340 -0.078 0.000 0.232 55 R C 2.312 178.563 176.300 -0.081 0.000 1.126 55 R CA 1.180 57.236 56.100 -0.073 0.000 0.963 55 R CB -0.216 30.047 30.300 -0.061 0.000 0.858 55 R HN 0.041 nan 8.270 nan 0.000 0.435 56 V N 0.932 120.790 119.914 -0.093 0.000 2.343 56 V HA -0.246 3.828 4.120 -0.078 0.000 0.247 56 V C 2.374 178.415 176.094 -0.088 0.000 1.051 56 V CA 2.017 64.263 62.300 -0.090 0.000 1.036 56 V CB -0.654 31.107 31.823 -0.104 0.000 0.654 56 V HN 0.427 nan 8.190 nan 0.000 0.451 57 A N -0.491 122.261 122.820 -0.113 0.000 1.902 57 A HA -0.256 4.017 4.320 -0.078 0.000 0.217 57 A C 2.154 179.675 177.584 -0.105 0.000 1.181 57 A CA 1.922 53.886 52.037 -0.121 0.000 0.623 57 A CB -0.517 18.372 19.000 -0.186 0.000 0.818 57 A HN 0.615 nan 8.150 nan 0.000 0.443 58 E N -0.589 119.547 120.200 -0.107 0.000 2.085 58 E HA -0.208 4.095 4.350 -0.078 0.000 0.194 58 E C 2.353 178.917 176.600 -0.059 0.000 0.994 58 E CA 1.260 57.613 56.400 -0.079 0.000 0.801 58 E CB -0.162 29.497 29.700 -0.068 0.000 0.743 58 E HN 0.486 nan 8.360 nan 0.000 0.453 59 R N 0.295 120.761 120.500 -0.056 0.000 2.090 59 R HA -0.045 4.249 4.340 -0.078 0.000 0.228 59 R C 2.438 178.715 176.300 -0.038 0.000 1.110 59 R CA 1.224 57.298 56.100 -0.043 0.000 0.973 59 R CB -0.155 30.120 30.300 -0.041 0.000 0.869 59 R HN 0.365 nan 8.270 nan 0.000 0.440 60 I N -3.912 116.632 120.570 -0.043 0.000 4.018 60 I HA 0.386 4.509 4.170 -0.078 0.000 0.337 60 I C 0.570 176.665 176.117 -0.037 0.000 1.327 60 I CA 0.342 61.622 61.300 -0.032 0.000 1.100 60 I CB 0.833 38.820 38.000 -0.022 0.000 1.025 60 I HN 0.122 nan 8.210 nan 0.000 0.396 61 G N 1.992 110.763 108.800 -0.049 0.000 2.212 61 G HA2 -0.100 3.814 3.960 -0.078 0.000 0.255 61 G HA3 -0.100 3.814 3.960 -0.078 0.000 0.255 61 G C 0.136 174.998 174.900 -0.063 0.000 1.062 61 G CA 0.121 45.188 45.100 -0.054 0.000 0.815 61 G HN 0.936 nan 8.290 nan 0.000 0.497 62 A N -0.893 121.884 122.820 -0.072 0.000 2.261 62 A HA 0.970 5.243 4.320 -0.078 0.000 0.323 62 A C 0.154 177.686 177.584 -0.086 0.000 1.107 62 A CA -0.690 51.300 52.037 -0.077 0.000 0.883 62 A CB 1.110 20.069 19.000 -0.069 0.000 1.251 62 A HN 0.876 nan 8.150 nan 0.000 0.502 63 L N -0.013 121.170 121.223 -0.066 0.000 2.354 63 L HA 0.594 4.888 4.340 -0.078 0.000 0.269 63 L C -1.069 175.777 176.870 -0.041 0.000 1.005 63 L CA -0.979 53.833 54.840 -0.047 0.000 0.819 63 L CB 2.077 44.159 42.059 0.038 0.000 1.311 63 L HN 0.391 nan 8.230 nan 0.000 0.423 64 V N 2.921 122.787 119.914 -0.081 0.000 2.417 64 V HA 0.414 4.488 4.120 -0.078 0.000 0.291 64 V C 0.317 176.489 176.094 0.129 0.000 1.024 64 V CA -0.606 61.674 62.300 -0.033 0.000 0.861 64 V CB 1.602 33.294 31.823 -0.218 0.000 0.985 64 V HN 0.630 nan 8.190 nan 0.000 0.436 65 M N 5.019 124.699 119.600 0.133 0.000 2.247 65 M HA 0.403 4.836 4.480 -0.078 0.000 0.326 65 M C -2.342 174.052 176.300 0.157 0.000 1.134 65 M CA -2.266 53.119 55.300 0.142 0.000 1.136 65 M CB 0.251 32.919 32.600 0.113 0.000 1.454 65 M HN 0.278 nan 8.290 nan 0.000 0.467 66 P HA 0.053 nan 4.420 nan 0.000 0.264 66 P C 0.028 177.375 177.300 0.077 0.000 1.183 66 P CA 0.156 63.306 63.100 0.083 0.000 0.763 66 P CB 0.175 31.903 31.700 0.047 0.000 0.807 67 G N 3.104 111.942 108.800 0.064 0.000 2.503 67 G HA2 0.344 4.257 3.960 -0.078 0.000 0.257 67 G HA3 0.344 4.257 3.960 -0.078 0.000 0.257 67 G C -0.422 174.507 174.900 0.048 0.000 1.214 67 G CA -0.720 44.415 45.100 0.059 0.000 0.839 67 G HN 0.433 nan 8.290 nan 0.000 0.559 68 L N 1.962 123.222 121.223 0.062 0.000 2.361 68 L HA 0.101 4.394 4.340 -0.078 0.000 0.278 68 L C 1.258 178.146 176.870 0.029 0.000 1.113 68 L CA -0.459 54.423 54.840 0.071 0.000 0.849 68 L CB 1.191 43.308 42.059 0.097 0.000 1.155 68 L HN 0.566 nan 8.230 nan 0.000 0.452 69 Q N 2.679 122.475 119.800 -0.007 0.000 2.354 69 Q HA 0.062 4.355 4.340 -0.078 0.000 0.203 69 Q C -0.537 175.206 176.000 -0.429 0.000 0.933 69 Q CA 0.953 56.621 55.803 -0.226 0.000 0.901 69 Q CB 0.229 28.767 28.738 -0.332 0.000 1.007 69 Q HN 0.519 nan 8.270 nan 0.000 0.495 70 Y N -0.534 119.765 120.300 -0.002 0.000 2.376 70 Y HA 0.627 5.130 4.550 -0.078 0.000 0.340 70 Y C 0.699 176.597 175.900 -0.004 0.000 0.965 70 Y CA -0.811 57.276 58.100 -0.021 0.000 1.078 70 Y CB 2.003 40.454 38.460 -0.015 0.000 1.193 70 Y HN -0.101 nan 8.280 nan 0.000 0.452 71 G N 0.604 109.454 108.800 0.082 0.000 3.108 71 G HA2 0.307 4.220 3.960 -0.078 0.000 0.268 71 G HA3 0.307 4.220 3.960 -0.078 0.000 0.268 71 G C -1.893 173.107 174.900 0.167 0.000 1.361 71 G CA -0.756 44.421 45.100 0.128 0.000 1.047 71 G HN 0.482 nan 8.290 nan 0.000 0.540 72 Y N 0.747 121.154 120.300 0.178 0.000 2.426 72 Y HA 0.317 4.820 4.550 -0.078 0.000 0.344 72 Y C 1.171 177.196 175.900 0.207 0.000 1.256 72 Y CA -0.025 58.121 58.100 0.076 0.000 1.451 72 Y CB 0.545 39.001 38.460 -0.008 0.000 1.342 72 Y HN 0.359 nan 8.280 nan 0.000 0.600 73 K N 2.640 122.428 120.400 -1.020 0.000 2.504 73 K HA -0.023 4.251 4.320 -0.078 0.000 0.278 73 K C 0.199 176.690 176.600 -0.183 0.000 1.025 73 K CA 0.385 56.307 56.287 -0.608 0.000 1.093 73 K CB 0.164 32.179 32.500 -0.808 0.000 0.873 73 K HN 0.603 nan 8.250 nan 0.000 0.483 74 S N 3.129 118.833 115.700 0.007 0.000 2.549 74 S HA -0.022 4.401 4.470 -0.078 0.000 0.286 74 S C -0.354 174.277 174.600 0.051 0.000 1.314 74 S CA -0.492 57.749 58.200 0.067 0.000 1.062 74 S CB 0.401 63.619 63.200 0.030 0.000 0.865 74 S HN 0.304 nan 8.310 nan 0.000 0.498 75 Q N 2.942 122.764 119.800 0.038 0.000 2.309 75 Q HA 0.230 4.524 4.340 -0.078 0.000 0.264 75 Q C 0.886 176.842 176.000 -0.072 0.000 1.008 75 Q CA -0.489 55.343 55.803 0.049 0.000 0.853 75 Q CB 1.464 30.263 28.738 0.102 0.000 1.314 75 Q HN 0.935 nan 8.270 nan 0.000 0.448 76 Q N 2.389 122.133 119.800 -0.093 0.000 2.096 76 Q HA -0.214 4.080 4.340 -0.078 0.000 0.208 76 Q C 0.677 176.435 176.000 -0.404 0.000 0.993 76 Q CA 2.068 57.770 55.803 -0.169 0.000 0.862 76 Q CB 0.245 28.856 28.738 -0.212 0.000 0.915 76 Q HN 0.454 nan 8.270 nan 0.000 0.416 77 K N -0.558 119.478 120.400 -0.606 0.000 2.439 77 K HA -0.020 4.253 4.320 -0.078 0.000 0.197 77 K C 1.498 177.852 176.600 -0.409 0.000 1.041 77 K CA 1.085 56.901 56.287 -0.786 0.000 0.970 77 K CB 0.346 32.421 32.500 -0.708 0.000 0.773 77 K HN 0.279 nan 8.250 nan 0.000 0.479 78 S N -2.355 113.133 115.700 -0.354 0.000 2.649 78 S HA 0.172 4.595 4.470 -0.078 0.000 0.246 78 S C 1.213 175.567 174.600 -0.411 0.000 1.057 78 S CA -0.095 57.842 58.200 -0.439 0.000 1.051 78 S CB 1.349 64.213 63.200 -0.559 0.000 1.018 78 S HN 0.224 nan 8.310 nan 0.000 0.569 79 G N -0.235 108.310 108.800 -0.426 0.000 4.250 79 G HA2 0.504 4.418 3.960 -0.078 0.000 0.242 79 G HA3 0.504 4.418 3.960 -0.078 0.000 0.242 79 G C 0.882 175.430 174.900 -0.586 0.000 1.075 79 G CA 0.005 44.612 45.100 -0.821 0.000 0.846 79 G HN 1.241 nan 8.290 nan 0.000 0.445 80 G N -0.553 108.112 108.800 -0.224 0.000 2.336 80 G HA2 0.345 4.258 3.960 -0.078 0.000 0.233 80 G HA3 0.345 4.258 3.960 -0.078 0.000 0.233 80 G C 1.049 176.073 174.900 0.208 0.000 1.053 80 G CA 0.967 46.056 45.100 -0.018 0.000 0.625 80 G HN 2.375 nan 8.290 nan 0.000 0.511 81 G N -0.936 107.929 108.800 0.108 0.000 2.528 81 G HA2 0.216 4.129 3.960 -0.078 0.000 0.681 81 G HA3 0.216 4.129 3.960 -0.078 0.000 0.681 81 G C -0.118 174.899 174.900 0.194 0.000 1.340 81 G CA 0.566 45.822 45.100 0.259 0.000 0.855 81 G HN 0.807 nan 8.290 nan 0.000 0.649 82 N N 0.212 119.032 118.700 0.201 0.000 2.515 82 N HA -0.084 4.610 4.740 -0.078 0.000 0.191 82 N C 1.606 177.198 175.510 0.137 0.000 1.182 82 N CA 0.760 53.883 53.050 0.121 0.000 0.879 82 N CB -0.079 38.446 38.487 0.064 0.000 0.984 82 N HN 0.746 nan 8.380 nan 0.000 0.453 83 H N -1.717 117.422 119.070 0.116 0.000 2.548 83 H HA 0.059 4.568 4.556 -0.078 0.000 0.265 83 H C 0.043 175.367 175.328 -0.007 0.000 0.969 83 H CA -0.307 55.753 56.048 0.020 0.000 1.155 83 H CB -0.585 29.141 29.762 -0.061 0.000 1.394 83 H HN -0.016 nan 8.280 nan 0.000 0.570 84 F N 3.094 122.800 119.950 -0.407 0.000 2.459 84 F HA 0.268 4.749 4.527 -0.077 0.000 0.346 84 F C -1.548 174.205 175.800 -0.078 0.000 1.128 84 F CA -2.006 55.851 58.000 -0.238 0.000 1.268 84 F CB 0.323 39.187 39.000 -0.227 0.000 1.161 84 F HN 0.045 nan 8.300 nan 0.000 0.583 85 P HA 0.233 nan 4.420 nan 0.000 0.270 85 P C 0.664 178.034 177.300 0.118 0.000 1.223 85 P CA 0.696 63.859 63.100 0.105 0.000 0.785 85 P CB 0.738 32.490 31.700 0.087 0.000 0.923 86 G N 0.532 109.381 108.800 0.082 0.000 2.990 86 G HA2 -0.267 3.646 3.960 -0.078 0.000 0.225 86 G HA3 -0.267 3.646 3.960 -0.078 0.000 0.225 86 G C 0.337 175.281 174.900 0.073 0.000 1.304 86 G CA 0.423 45.567 45.100 0.072 0.000 0.816 86 G HN 0.688 nan 8.290 nan 0.000 0.528 87 T N 2.737 117.338 114.554 0.077 0.000 2.822 87 T HA 0.434 4.737 4.350 -0.078 0.000 0.288 87 T C 0.121 174.861 174.700 0.066 0.000 0.991 87 T CA 1.425 63.562 62.100 0.062 0.000 1.176 87 T CB 0.603 69.504 68.868 0.056 0.000 0.951 87 T HN 0.506 nan 8.240 nan 0.000 0.526 88 T N 4.190 118.795 114.554 0.086 0.000 2.892 88 T HA 0.440 4.743 4.350 -0.078 0.000 0.311 88 T C -0.265 174.516 174.700 0.136 0.000 1.033 88 T CA -0.675 61.498 62.100 0.122 0.000 0.991 88 T CB 0.909 69.911 68.868 0.224 0.000 0.981 88 T HN 0.471 nan 8.240 nan 0.000 0.457 89 S N 2.911 118.634 115.700 0.040 0.000 2.568 89 S HA 0.671 5.094 4.470 -0.078 0.000 0.302 89 S C -0.100 174.479 174.600 -0.034 0.000 1.082 89 S CA -0.921 57.278 58.200 -0.002 0.000 1.009 89 S CB 1.138 64.284 63.200 -0.089 0.000 1.069 89 S HN 0.489 nan 8.310 nan 0.000 0.500 90 L N 1.597 122.810 121.223 -0.016 0.000 2.399 90 L HA 0.440 4.733 4.340 -0.078 0.000 0.265 90 L C -0.040 176.809 176.870 -0.035 0.000 1.089 90 L CA -0.981 53.846 54.840 -0.022 0.000 0.802 90 L CB 0.525 42.598 42.059 0.024 0.000 1.180 90 L HN 0.503 nan 8.230 nan 0.000 0.454 91 D N 0.905 121.292 120.400 -0.023 0.000 2.362 91 D HA 0.083 4.676 4.640 -0.078 0.000 0.242 91 D C 1.025 177.313 176.300 -0.021 0.000 1.132 91 D CA 0.335 54.339 54.000 0.006 0.000 0.907 91 D CB 1.503 42.304 40.800 0.001 0.000 1.195 91 D HN 0.694 nan 8.370 nan 0.000 0.429 92 G N 1.038 109.774 108.800 -0.107 0.000 2.469 92 G HA2 -0.267 3.647 3.960 -0.078 0.000 0.219 92 G HA3 -0.267 3.647 3.960 -0.078 0.000 0.219 92 G C 1.411 176.260 174.900 -0.085 0.000 1.150 92 G CA 1.221 46.005 45.100 -0.526 0.000 0.763 92 G HN 0.541 nan 8.290 nan 0.000 0.561 93 A N 0.118 122.945 122.820 0.012 0.000 1.933 93 A HA -0.001 4.272 4.320 -0.078 0.000 0.218 93 A C 2.541 180.144 177.584 0.032 0.000 1.175 93 A CA 2.437 54.502 52.037 0.047 0.000 0.628 93 A CB -0.835 18.188 19.000 0.038 0.000 0.814 93 A HN 0.319 nan 8.150 nan 0.000 0.444 94 T N 0.065 114.626 114.554 0.012 0.000 2.737 94 T HA -0.120 4.183 4.350 -0.078 0.000 0.265 94 T C 1.846 176.564 174.700 0.031 0.000 1.038 94 T CA 1.471 63.579 62.100 0.013 0.000 1.144 94 T CB -0.375 68.492 68.868 -0.003 0.000 0.866 94 T HN 0.307 nan 8.240 nan 0.000 0.434 95 L N 1.186 122.430 121.223 0.034 0.000 2.017 95 L HA -0.061 4.233 4.340 -0.078 0.000 0.208 95 L C 2.519 179.447 176.870 0.096 0.000 1.073 95 L CA 1.916 56.800 54.840 0.074 0.000 0.745 95 L CB -1.414 40.694 42.059 0.081 0.000 0.894 95 L HN 0.174 nan 8.230 nan 0.000 0.432 96 T N -0.389 114.234 114.554 0.114 0.000 2.684 96 T HA -0.155 4.149 4.350 -0.078 0.000 0.267 96 T C 1.661 176.400 174.700 0.064 0.000 1.036 96 T CA 1.462 63.632 62.100 0.116 0.000 1.148 96 T CB -0.905 68.048 68.868 0.141 0.000 0.863 96 T HN 0.620 nan 8.240 nan 0.000 0.436 97 G N 0.682 109.511 108.800 0.049 0.000 2.422 97 G HA2 -0.203 3.710 3.960 -0.078 0.000 0.218 97 G HA3 -0.203 3.710 3.960 -0.078 0.000 0.218 97 G C 1.716 176.630 174.900 0.024 0.000 1.146 97 G CA 1.439 46.556 45.100 0.028 0.000 0.769 97 G HN 0.456 nan 8.290 nan 0.000 0.547 98 T N 0.851 115.426 114.554 0.036 0.000 2.708 98 T HA -0.109 4.194 4.350 -0.078 0.000 0.266 98 T C 2.555 177.275 174.700 0.034 0.000 1.037 98 T CA 1.250 63.372 62.100 0.036 0.000 1.146 98 T CB -0.291 68.609 68.868 0.053 0.000 0.865 98 T HN 0.063 nan 8.240 nan 0.000 0.435 99 V N 1.595 121.535 119.914 0.044 0.000 2.343 99 V HA -0.226 3.847 4.120 -0.078 0.000 0.247 99 V C 2.667 178.761 176.094 0.001 0.000 1.051 99 V CA 1.917 64.239 62.300 0.036 0.000 1.036 99 V CB -0.722 31.133 31.823 0.054 0.000 0.654 99 V HN 0.506 nan 8.190 nan 0.000 0.451 100 Q N -0.227 119.569 119.800 -0.006 0.000 2.061 100 Q HA -0.273 4.021 4.340 -0.078 0.000 0.204 100 Q C 1.942 177.909 176.000 -0.054 0.000 0.984 100 Q CA 2.215 57.995 55.803 -0.039 0.000 0.846 100 Q CB -0.140 28.582 28.738 -0.026 0.000 0.902 100 Q HN 0.629 nan 8.270 nan 0.000 0.421 101 D N 0.322 120.704 120.400 -0.030 0.000 2.117 101 D HA -0.126 4.468 4.640 -0.078 0.000 0.197 101 D C 1.916 178.187 176.300 -0.048 0.000 0.987 101 D CA 1.062 55.041 54.000 -0.034 0.000 0.829 101 D CB -0.179 40.613 40.800 -0.014 0.000 0.961 101 D HN 0.357 nan 8.370 nan 0.000 0.460 102 I N 0.624 121.176 120.570 -0.030 0.000 2.179 102 I HA -0.228 3.896 4.170 -0.078 0.000 0.242 102 I C 2.359 178.438 176.117 -0.064 0.000 1.088 102 I CA 0.743 62.028 61.300 -0.026 0.000 1.357 102 I CB -0.125 37.883 38.000 0.014 0.000 1.051 102 I HN -0.043 nan 8.210 nan 0.000 0.409 103 I N 0.357 120.871 120.570 -0.094 0.000 2.208 103 I HA -0.326 3.797 4.170 -0.078 0.000 0.245 103 I C 2.798 178.741 176.117 -0.289 0.000 1.097 103 I CA 1.309 62.482 61.300 -0.211 0.000 1.363 103 I CB -0.465 37.359 38.000 -0.292 0.000 1.051 103 I HN 0.226 nan 8.210 nan 0.000 0.413 104 R N 1.042 121.414 120.500 -0.212 0.000 2.096 104 R HA -0.216 4.077 4.340 -0.078 0.000 0.240 104 R C 2.132 178.333 176.300 -0.166 0.000 1.139 104 R CA 1.723 57.715 56.100 -0.180 0.000 0.952 104 R CB -0.135 30.098 30.300 -0.112 0.000 0.854 104 R HN 0.326 nan 8.270 nan 0.000 0.436 105 E N 0.698 120.795 120.200 -0.172 0.000 2.072 105 E HA -0.150 4.153 4.350 -0.078 0.000 0.190 105 E C 2.193 178.443 176.600 -0.584 0.000 0.982 105 E CA 0.984 57.227 56.400 -0.261 0.000 0.803 105 E CB -0.167 29.431 29.700 -0.170 0.000 0.755 105 E HN 0.431 nan 8.360 nan 0.000 0.453 106 L N 0.578 121.576 121.223 -0.376 0.000 2.083 106 L HA -0.169 4.125 4.340 -0.078 0.000 0.209 106 L C 2.564 179.432 176.870 -0.003 0.000 1.083 106 L CA 1.148 55.855 54.840 -0.222 0.000 0.752 106 L CB -0.538 41.597 42.059 0.127 0.000 0.899 106 L HN 0.064 nan 8.230 nan 0.000 0.433 107 A N 0.050 122.891 122.820 0.035 0.000 1.898 107 A HA -0.236 4.037 4.320 -0.078 0.000 0.216 107 A C 2.432 180.059 177.584 0.072 0.000 1.181 107 A CA 1.623 53.744 52.037 0.140 0.000 0.620 107 A CB -0.567 18.416 19.000 -0.028 0.000 0.819 107 A HN 0.349 nan 8.150 nan 0.000 0.442 108 R N -0.675 119.815 120.500 -0.015 0.000 2.091 108 R HA -0.208 4.085 4.340 -0.078 0.000 0.238 108 R C 1.893 178.301 176.300 0.180 0.000 1.136 108 R CA 1.971 58.104 56.100 0.054 0.000 0.959 108 R CB -0.542 29.780 30.300 0.037 0.000 0.856 108 R HN 0.807 nan 8.270 nan 0.000 0.437 109 H N -1.921 117.227 119.070 0.129 0.000 2.489 109 H HA -0.015 4.499 4.556 -0.069 0.000 0.293 109 H C 1.251 176.645 175.328 0.110 0.000 1.066 109 H CA 0.383 56.529 56.048 0.163 0.000 1.305 109 H CB 0.222 30.157 29.762 0.289 0.000 1.386 109 H HN 0.639 nan 8.280 nan 0.000 0.551 110 G N -0.024 108.902 108.800 0.210 0.000 2.184 110 G HA2 -0.221 3.692 3.960 -0.078 0.000 0.206 110 G HA3 -0.221 3.692 3.960 -0.078 0.000 0.206 110 G C 0.387 175.331 174.900 0.072 0.000 0.995 110 G CA -0.094 45.076 45.100 0.118 0.000 0.651 110 G HN 0.632 nan 8.290 nan 0.000 0.511 111 A N 0.017 122.903 122.820 0.110 0.000 2.445 111 A HA 0.715 4.988 4.320 -0.078 0.000 0.242 111 A C 1.230 178.741 177.584 -0.121 0.000 1.075 111 A CA 0.516 52.552 52.037 -0.002 0.000 0.777 111 A CB 0.318 19.364 19.000 0.077 0.000 1.013 111 A HN 0.306 nan 8.150 nan 0.000 0.493 112 R N 0.470 120.715 120.500 -0.425 0.000 2.538 112 R HA 0.153 4.446 4.340 -0.078 0.000 0.372 112 R C -0.605 175.094 176.300 -1.002 0.000 0.950 112 R CA 0.190 55.837 56.100 -0.754 0.000 1.168 112 R CB 0.475 30.587 30.300 -0.313 0.000 1.542 112 R HN 0.790 nan 8.270 nan 0.000 0.536 113 R N 0.722 120.683 120.500 -0.899 0.000 2.502 113 R HA 0.466 4.760 4.340 -0.078 0.000 0.298 113 R C -1.379 174.498 176.300 -0.705 0.000 1.018 113 R CA -0.728 54.761 56.100 -1.020 0.000 0.899 113 R CB 2.147 31.626 30.300 -1.369 0.000 1.181 113 R HN -0.156 nan 8.270 nan 0.000 0.444 114 L N 2.590 123.599 121.223 -0.357 0.000 2.431 114 L HA 0.565 4.858 4.340 -0.078 0.000 0.266 114 L C -1.488 175.483 176.870 0.168 0.000 0.978 114 L CA -0.735 54.092 54.840 -0.022 0.000 0.822 114 L CB 2.479 44.653 42.059 0.192 0.000 1.310 114 L HN 0.356 nan 8.230 nan 0.000 0.409 115 V N 6.065 126.064 119.914 0.141 0.000 2.357 115 V HA 0.444 4.517 4.120 -0.078 0.000 0.284 115 V C -0.202 175.953 176.094 0.103 0.000 1.018 115 V CA -0.447 61.948 62.300 0.158 0.000 0.841 115 V CB 1.452 33.355 31.823 0.133 0.000 0.991 115 V HN 0.604 nan 8.190 nan 0.000 0.437 116 L N 5.678 126.960 121.223 0.098 0.000 2.255 116 L HA 0.530 4.823 4.340 -0.078 0.000 0.289 116 L C 0.020 176.920 176.870 0.050 0.000 1.046 116 L CA 0.115 55.001 54.840 0.076 0.000 0.816 116 L CB 1.106 43.212 42.059 0.079 0.000 1.197 116 L HN 0.632 nan 8.230 nan 0.000 0.427 117 M N 4.490 124.116 119.600 0.044 0.000 2.055 117 M HA 0.289 4.722 4.480 -0.078 0.000 0.346 117 M C -0.428 175.900 176.300 0.047 0.000 1.074 117 M CA -0.530 54.785 55.300 0.026 0.000 1.009 117 M CB 0.596 33.203 32.600 0.011 0.000 1.423 117 M HN 0.478 nan 8.290 nan 0.000 0.410 118 N N 2.751 121.456 118.700 0.008 0.000 2.520 118 N HA 0.387 5.080 4.740 -0.078 0.000 0.273 118 N C 0.526 176.079 175.510 0.072 0.000 1.155 118 N CA 0.383 53.454 53.050 0.034 0.000 0.967 118 N CB 1.354 39.819 38.487 -0.038 0.000 1.092 118 N HN 0.754 nan 8.380 nan 0.000 0.457 119 G N 0.774 109.742 108.800 0.280 0.000 3.274 119 G HA2 -0.003 3.910 3.960 -0.078 0.000 0.250 119 G HA3 -0.003 3.910 3.960 -0.078 0.000 0.250 119 G C -0.599 174.756 174.900 0.759 0.000 1.024 119 G CA -0.026 45.413 45.100 0.566 0.000 0.840 119 G HN 0.713 nan 8.290 nan 0.000 0.522 120 H N -1.008 118.370 119.070 0.512 0.000 2.727 120 H HA 0.391 4.900 4.556 -0.078 0.000 0.330 120 H C 0.553 176.203 175.328 0.537 0.000 0.986 120 H CA -1.043 55.308 56.048 0.504 0.000 1.251 120 H CB 1.002 30.970 29.762 0.345 0.000 1.493 120 H HN -0.018 nan 8.280 nan 0.000 0.515 121 Y N 3.577 123.964 120.300 0.146 0.000 2.102 121 Y HA -0.282 4.222 4.550 -0.077 0.000 0.280 121 Y C 1.509 177.431 175.900 0.036 0.000 1.178 121 Y CA 2.387 60.584 58.100 0.162 0.000 1.146 121 Y CB 0.310 38.757 38.460 -0.022 0.000 0.968 121 Y HN 0.739 nan 8.280 nan 0.000 0.504 122 E N -0.256 119.913 120.200 -0.051 0.000 2.418 122 E HA -0.124 4.179 4.350 -0.078 0.000 0.197 122 E C 1.544 178.348 176.600 0.340 0.000 1.026 122 E CA 0.691 57.197 56.400 0.178 0.000 0.862 122 E CB -0.198 29.632 29.700 0.217 0.000 0.799 122 E HN 0.445 nan 8.360 nan 0.000 0.518 123 N N -0.384 118.500 118.700 0.307 0.000 2.396 123 N HA -0.032 4.661 4.740 -0.078 0.000 0.180 123 N C 1.351 177.013 175.510 0.253 0.000 1.028 123 N CA 0.564 53.847 53.050 0.387 0.000 0.893 123 N CB -0.027 38.670 38.487 0.350 0.000 0.967 123 N HN 0.011 nan 8.380 nan 0.000 0.440 124 S N 0.977 116.737 115.700 0.100 0.000 2.368 124 S HA -0.118 4.305 4.470 -0.078 0.000 0.226 124 S C 1.818 176.377 174.600 -0.069 0.000 1.044 124 S CA 1.104 59.298 58.200 -0.008 0.000 1.062 124 S CB -0.111 63.034 63.200 -0.092 0.000 0.931 124 S HN 0.282 nan 8.310 nan 0.000 0.440 125 M N 0.061 119.543 119.600 -0.197 0.000 2.394 125 M HA 0.102 4.536 4.480 -0.078 0.000 0.264 125 M C 1.563 177.563 176.300 -0.499 0.000 1.073 125 M CA 1.047 56.111 55.300 -0.394 0.000 1.111 125 M CB -1.392 30.880 32.600 -0.547 0.000 1.401 125 M HN 0.296 nan 8.290 nan 0.000 0.448 126 F N -0.042 119.853 119.950 -0.092 0.000 2.293 126 F HA 0.004 4.484 4.527 -0.079 0.000 0.297 126 F C 2.247 178.033 175.800 -0.023 0.000 1.089 126 F CA 0.595 58.550 58.000 -0.075 0.000 1.377 126 F CB -0.698 38.243 39.000 -0.098 0.000 1.051 126 F HN 0.009 nan 8.300 nan 0.000 0.511 127 I N -0.620 120.024 120.570 0.124 0.000 2.252 127 I HA -0.239 3.884 4.170 -0.078 0.000 0.245 127 I C 2.287 178.419 176.117 0.024 0.000 1.102 127 I CA 0.841 62.190 61.300 0.081 0.000 1.385 127 I CB -0.554 37.490 38.000 0.074 0.000 1.064 127 I HN -0.069 nan 8.210 nan 0.000 0.414 128 V N 0.848 120.748 119.914 -0.024 0.000 2.343 128 V HA -0.294 3.779 4.120 -0.078 0.000 0.247 128 V C 2.540 178.607 176.094 -0.046 0.000 1.051 128 V CA 2.241 64.514 62.300 -0.045 0.000 1.036 128 V CB -0.573 31.201 31.823 -0.082 0.000 0.654 128 V HN 0.432 nan 8.190 nan 0.000 0.451 129 E N 0.767 120.931 120.200 -0.061 0.000 2.072 129 E HA -0.098 4.205 4.350 -0.078 0.000 0.191 129 E C 2.209 178.802 176.600 -0.013 0.000 0.985 129 E CA 1.504 57.878 56.400 -0.043 0.000 0.801 129 E CB -0.806 28.864 29.700 -0.049 0.000 0.750 129 E HN 0.459 nan 8.360 nan 0.000 0.452 130 G N 0.802 109.611 108.800 0.015 0.000 2.440 130 G HA2 -0.261 3.653 3.960 -0.078 0.000 0.218 130 G HA3 -0.261 3.653 3.960 -0.078 0.000 0.218 130 G C 1.692 176.580 174.900 -0.019 0.000 1.154 130 G CA 1.126 46.233 45.100 0.012 0.000 0.767 130 G HN 0.338 nan 8.290 nan 0.000 0.552 131 I N 0.616 121.178 120.570 -0.013 0.000 2.179 131 I HA -0.141 3.983 4.170 -0.078 0.000 0.242 131 I C 2.442 178.530 176.117 -0.047 0.000 1.088 131 I CA 1.609 62.895 61.300 -0.023 0.000 1.357 131 I CB -0.231 37.774 38.000 0.008 0.000 1.051 131 I HN 0.146 nan 8.210 nan 0.000 0.409 132 D N 0.853 121.228 120.400 -0.042 0.000 2.117 132 D HA -0.167 4.426 4.640 -0.078 0.000 0.197 132 D C 2.247 178.500 176.300 -0.078 0.000 0.987 132 D CA 1.308 55.276 54.000 -0.054 0.000 0.829 132 D CB -0.020 40.752 40.800 -0.046 0.000 0.961 132 D HN 0.215 nan 8.370 nan 0.000 0.460 133 L N -0.115 121.067 121.223 -0.068 0.000 2.093 133 L HA -0.075 4.218 4.340 -0.078 0.000 0.208 133 L C 2.548 179.346 176.870 -0.120 0.000 1.085 133 L CA 1.024 55.817 54.840 -0.079 0.000 0.755 133 L CB -0.504 41.530 42.059 -0.042 0.000 0.904 133 L HN 0.088 nan 8.230 nan 0.000 0.435 134 A N 0.145 122.891 122.820 -0.123 0.000 1.898 134 A HA -0.113 4.160 4.320 -0.078 0.000 0.216 134 A C 2.223 179.677 177.584 -0.217 0.000 1.181 134 A CA 1.169 53.101 52.037 -0.174 0.000 0.620 134 A CB -0.564 18.317 19.000 -0.199 0.000 0.819 134 A HN 0.346 nan 8.150 nan 0.000 0.442 135 L N -0.961 120.153 121.223 -0.182 0.000 2.141 135 L HA -0.122 4.171 4.340 -0.078 0.000 0.209 135 L C 2.736 179.485 176.870 -0.201 0.000 1.094 135 L CA 1.370 56.114 54.840 -0.161 0.000 0.763 135 L CB -0.454 41.557 42.059 -0.081 0.000 0.908 135 L HN 0.495 nan 8.230 nan 0.000 0.437 136 R N 0.807 121.159 120.500 -0.247 0.000 2.081 136 R HA -0.195 4.099 4.340 -0.078 0.000 0.235 136 R C 2.001 177.846 176.300 -0.758 0.000 1.131 136 R CA 1.729 57.587 56.100 -0.403 0.000 0.960 136 R CB -0.075 30.031 30.300 -0.324 0.000 0.856 136 R HN 0.402 nan 8.270 nan 0.000 0.436 137 E N 0.451 120.313 120.200 -0.563 0.000 2.106 137 E HA -0.162 4.142 4.350 -0.078 0.000 0.192 137 E C 2.138 178.584 176.600 -0.258 0.000 0.984 137 E CA 1.209 57.328 56.400 -0.469 0.000 0.806 137 E CB -0.057 29.547 29.700 -0.160 0.000 0.750 137 E HN 0.359 nan 8.360 nan 0.000 0.458 138 L N 0.633 121.730 121.223 -0.211 0.000 2.046 138 L HA -0.194 4.099 4.340 -0.078 0.000 0.208 138 L C 2.748 179.576 176.870 -0.070 0.000 1.077 138 L CA 1.224 55.996 54.840 -0.112 0.000 0.747 138 L CB -0.366 41.625 42.059 -0.115 0.000 0.896 138 L HN 0.084 nan 8.230 nan 0.000 0.432 139 R N -0.785 119.638 120.500 -0.128 0.000 2.120 139 R HA -0.211 4.083 4.340 -0.078 0.000 0.234 139 R C 2.297 178.626 176.300 0.048 0.000 1.123 139 R CA 1.375 57.442 56.100 -0.055 0.000 0.975 139 R CB -0.237 30.012 30.300 -0.085 0.000 0.866 139 R HN 0.215 nan 8.270 nan 0.000 0.446 140 Y N 0.011 120.308 120.300 -0.004 0.000 2.256 140 Y HA -0.056 4.447 4.550 -0.078 0.000 0.288 140 Y C 2.081 177.981 175.900 -0.001 0.000 1.155 140 Y CA 0.803 58.901 58.100 -0.004 0.000 1.203 140 Y CB -0.497 37.958 38.460 -0.008 0.000 0.980 140 Y HN 0.224 nan 8.280 nan 0.000 0.530 141 A N -1.035 121.877 122.820 0.152 0.000 2.379 141 A HA 0.505 4.778 4.320 -0.078 0.000 0.236 141 A C 1.899 179.522 177.584 0.065 0.000 1.272 141 A CA 0.558 52.650 52.037 0.092 0.000 0.886 141 A CB -0.889 18.152 19.000 0.069 0.000 0.962 141 A HN 0.539 nan 8.150 nan 0.000 0.504 142 G N -0.498 108.341 108.800 0.065 0.000 2.148 142 G HA2 -0.228 3.685 3.960 -0.078 0.000 0.254 142 G HA3 -0.228 3.685 3.960 -0.078 0.000 0.254 142 G C 0.058 174.984 174.900 0.044 0.000 0.981 142 G CA 0.351 45.481 45.100 0.050 0.000 0.670 142 G HN 0.507 nan 8.290 nan 0.000 0.528 143 I N 0.740 121.336 120.570 0.042 0.000 2.304 143 I HA 0.288 4.411 4.170 -0.078 0.000 0.291 143 I C 1.109 177.257 176.117 0.051 0.000 1.018 143 I CA -0.175 61.156 61.300 0.051 0.000 1.260 143 I CB 1.299 39.333 38.000 0.056 0.000 1.390 143 I HN 0.122 nan 8.210 nan 0.000 0.475 144 Q N 3.586 123.422 119.800 0.060 0.000 2.140 144 Q HA 0.037 4.330 4.340 -0.078 0.000 0.227 144 Q C 0.037 176.083 176.000 0.077 0.000 0.798 144 Q CA 0.036 55.874 55.803 0.058 0.000 0.987 144 Q CB 0.880 29.643 28.738 0.041 0.000 1.161 144 Q HN 0.749 nan 8.270 nan 0.000 0.480 145 D N -0.585 119.869 120.400 0.090 0.000 2.368 145 D HA 0.001 4.594 4.640 -0.078 0.000 0.218 145 D C -0.108 176.245 176.300 0.088 0.000 1.112 145 D CA -0.431 53.614 54.000 0.075 0.000 0.834 145 D CB -0.308 40.518 40.800 0.043 0.000 0.953 145 D HN -0.050 nan 8.370 nan 0.000 0.505 146 F N 1.987 121.947 119.950 0.017 0.000 2.438 146 F HA 0.340 4.821 4.527 -0.078 0.000 0.356 146 F C 0.309 176.140 175.800 0.050 0.000 1.099 146 F CA -0.561 57.450 58.000 0.018 0.000 1.185 146 F CB 0.861 39.861 39.000 -0.000 0.000 1.115 146 F HN -0.283 nan 8.300 nan 0.000 0.526 147 K N 5.225 125.627 120.400 0.003 0.000 2.324 147 K HA 0.714 4.987 4.320 -0.078 0.000 0.253 147 K C -1.995 174.766 176.600 0.270 0.000 0.932 147 K CA -0.715 55.687 56.287 0.192 0.000 0.799 147 K CB 1.726 34.382 32.500 0.261 0.000 1.154 147 K HN 0.483 nan 8.250 nan 0.000 0.425 148 V N 3.861 123.952 119.914 0.294 0.000 2.604 148 V HA 0.418 4.492 4.120 -0.078 0.000 0.305 148 V C -0.782 175.425 176.094 0.188 0.000 1.043 148 V CA -0.944 61.531 62.300 0.291 0.000 0.888 148 V CB 1.872 33.844 31.823 0.248 0.000 0.995 148 V HN 0.545 nan 8.190 nan 0.000 0.429 149 V N 5.132 125.164 119.914 0.196 0.000 2.459 149 V HA 0.603 4.677 4.120 -0.078 0.000 0.295 149 V C -0.373 175.773 176.094 0.086 0.000 1.029 149 V CA -0.466 61.878 62.300 0.073 0.000 0.874 149 V CB 1.977 33.801 31.823 0.002 0.000 0.985 149 V HN 0.635 nan 8.190 nan 0.000 0.438 150 V N 6.267 126.210 119.914 0.048 0.000 2.604 150 V HA 0.771 4.845 4.120 -0.078 0.000 0.305 150 V C -0.616 175.486 176.094 0.014 0.000 1.043 150 V CA -0.643 61.678 62.300 0.035 0.000 0.888 150 V CB 1.664 33.500 31.823 0.022 0.000 0.995 150 V HN 0.838 nan 8.190 nan 0.000 0.429 151 L N 1.550 122.771 121.223 -0.003 0.000 2.582 151 L HA 0.831 5.124 4.340 -0.078 0.000 0.257 151 L C -0.644 176.138 176.870 -0.147 0.000 0.974 151 L CA -0.457 54.370 54.840 -0.022 0.000 0.851 151 L CB 2.156 44.300 42.059 0.142 0.000 1.424 151 L HN 0.353 nan 8.230 nan 0.000 0.412 152 S N 0.540 116.031 115.700 -0.348 0.000 2.429 152 S HA 0.339 4.762 4.470 -0.078 0.000 0.302 152 S C 0.463 174.565 174.600 -0.831 0.000 1.115 152 S CA -0.263 57.441 58.200 -0.828 0.000 1.095 152 S CB 0.642 63.025 63.200 -1.361 0.000 0.987 152 S HN 0.834 nan 8.310 nan 0.000 0.474 153 Y N 1.870 121.795 120.300 -0.624 0.000 2.256 153 Y HA -0.215 4.289 4.550 -0.077 0.000 0.288 153 Y C 1.723 177.540 175.900 -0.139 0.000 1.155 153 Y CA 1.473 59.422 58.100 -0.251 0.000 1.203 153 Y CB -0.867 37.533 38.460 -0.101 0.000 0.980 153 Y HN 0.830 nan 8.280 nan 0.000 0.530 154 W N 1.233 122.064 121.300 -0.782 0.000 2.392 154 W HA -0.034 4.580 4.660 -0.076 0.000 0.279 154 W C 1.070 177.063 176.519 -0.877 0.000 1.225 154 W CA 0.838 57.531 57.345 -1.086 0.000 1.233 154 W CB -0.999 27.173 29.460 -2.147 0.000 1.122 154 W HN -0.032 nan 8.180 nan 0.000 0.561 155 D N 0.554 120.631 120.400 -0.539 0.000 2.351 155 D HA -0.141 4.453 4.640 -0.078 0.000 0.216 155 D C 1.340 177.570 176.300 -0.118 0.000 0.968 155 D CA 1.015 54.887 54.000 -0.213 0.000 0.899 155 D CB -0.593 40.060 40.800 -0.245 0.000 0.907 155 D HN 0.245 nan 8.370 nan 0.000 0.514 156 F N 0.239 120.144 119.950 -0.075 0.000 2.710 156 F HA 0.013 4.495 4.527 -0.076 0.000 0.298 156 F C 1.085 176.941 175.800 0.095 0.000 1.137 156 F CA 0.126 58.137 58.000 0.019 0.000 1.444 156 F CB 0.321 39.335 39.000 0.023 0.000 1.111 156 F HN -0.295 nan 8.300 nan 0.000 0.580 157 V N 2.070 122.156 119.914 0.287 0.000 2.313 157 V HA 0.080 4.153 4.120 -0.078 0.000 0.252 157 V C 0.651 176.898 176.094 0.254 0.000 1.112 157 V CA 0.095 62.593 62.300 0.331 0.000 0.984 157 V CB 0.149 32.280 31.823 0.513 0.000 1.157 157 V HN 0.265 nan 8.190 nan 0.000 0.493 158 K N 1.483 121.969 120.400 0.143 0.000 2.464 158 K HA 0.144 4.418 4.320 -0.078 0.000 0.206 158 K C 0.377 176.999 176.600 0.037 0.000 1.186 158 K CA -0.338 55.981 56.287 0.053 0.000 0.990 158 K CB 0.693 33.204 32.500 0.017 0.000 1.003 158 K HN 0.623 nan 8.250 nan 0.000 0.562 159 D N 3.166 123.608 120.400 0.071 0.000 2.472 159 D HA -0.015 4.579 4.640 -0.078 0.000 0.248 159 D C -1.737 174.593 176.300 0.050 0.000 1.174 159 D CA -1.296 52.739 54.000 0.059 0.000 0.883 159 D CB 1.231 42.076 40.800 0.075 0.000 1.149 159 D HN -0.142 nan 8.370 nan 0.000 0.488 160 P HA -0.207 nan 4.420 nan 0.000 0.216 160 P C 0.981 178.310 177.300 0.047 0.000 1.153 160 P CA 1.776 64.895 63.100 0.032 0.000 0.858 160 P CB 0.039 31.754 31.700 0.025 0.000 0.789 161 A N -0.719 122.129 122.820 0.046 0.000 1.883 161 A HA -0.181 4.092 4.320 -0.078 0.000 0.217 161 A C 2.379 179.998 177.584 0.059 0.000 1.186 161 A CA 2.058 54.123 52.037 0.047 0.000 0.624 161 A CB -1.704 17.320 19.000 0.040 0.000 0.822 161 A HN 0.058 nan 8.150 nan 0.000 0.444 162 V N 0.428 120.387 119.914 0.074 0.000 2.358 162 V HA -0.206 3.867 4.120 -0.078 0.000 0.246 162 V C 2.440 178.602 176.094 0.113 0.000 1.047 162 V CA 1.555 63.912 62.300 0.094 0.000 1.035 162 V CB -0.597 31.301 31.823 0.124 0.000 0.658 162 V HN 0.504 nan 8.190 nan 0.000 0.452 163 I N 0.134 120.780 120.570 0.127 0.000 2.208 163 I HA -0.270 3.853 4.170 -0.078 0.000 0.245 163 I C 2.576 178.805 176.117 0.187 0.000 1.097 163 I CA 1.816 63.227 61.300 0.185 0.000 1.363 163 I CB -1.137 36.916 38.000 0.088 0.000 1.051 163 I HN 0.401 nan 8.210 nan 0.000 0.413 164 Q N 1.120 120.989 119.800 0.116 0.000 2.135 164 Q HA -0.215 4.079 4.340 -0.078 0.000 0.204 164 Q C 2.196 178.235 176.000 0.065 0.000 0.981 164 Q CA 1.730 57.589 55.803 0.094 0.000 0.856 164 Q CB -0.193 28.584 28.738 0.063 0.000 0.902 164 Q HN 0.524 nan 8.270 nan 0.000 0.425 165 Q N -0.510 119.316 119.800 0.045 0.000 2.050 165 Q HA -0.148 4.145 4.340 -0.078 0.000 0.202 165 Q C 2.194 178.175 176.000 -0.032 0.000 0.980 165 Q CA 1.640 57.451 55.803 0.013 0.000 0.840 165 Q CB -0.194 28.553 28.738 0.016 0.000 0.898 165 Q HN 0.412 nan 8.270 nan 0.000 0.424 166 L N -1.014 120.160 121.223 -0.082 0.000 2.044 166 L HA -0.106 4.187 4.340 -0.078 0.000 0.205 166 L C 0.616 177.220 176.870 -0.444 0.000 1.075 166 L CA 0.934 55.588 54.840 -0.310 0.000 0.747 166 L CB -0.102 41.672 42.059 -0.474 0.000 0.903 166 L HN 0.206 nan 8.230 nan 0.000 0.435 167 Y N -1.038 119.318 120.300 0.093 0.000 2.726 167 Y HA 0.267 4.770 4.550 -0.078 0.000 0.367 167 Y C -1.683 174.245 175.900 0.047 0.000 1.038 167 Y CA -2.049 56.093 58.100 0.070 0.000 1.174 167 Y CB -0.070 38.455 38.460 0.108 0.000 1.265 167 Y HN -0.016 nan 8.280 nan 0.000 0.622 168 P HA -0.225 nan 4.420 nan 0.000 0.217 168 P C 1.023 178.367 177.300 0.075 0.000 1.148 168 P CA 1.507 64.651 63.100 0.073 0.000 0.828 168 P CB 0.406 32.128 31.700 0.036 0.000 0.783 169 E N -0.623 119.626 120.200 0.082 0.000 2.444 169 E HA 0.340 4.643 4.350 -0.078 0.000 0.191 169 E C -0.029 176.603 176.600 0.053 0.000 1.041 169 E CA -0.149 56.283 56.400 0.054 0.000 0.883 169 E CB -0.306 29.414 29.700 0.033 0.000 1.024 169 E HN 0.096 nan 8.360 nan 0.000 0.470 170 G N 0.745 109.600 108.800 0.092 0.000 2.841 170 G HA2 -0.184 3.729 3.960 -0.078 0.000 0.684 170 G HA3 -0.184 3.729 3.960 -0.078 0.000 0.684 170 G C -0.995 173.927 174.900 0.035 0.000 1.273 170 G CA -0.688 44.446 45.100 0.056 0.000 0.811 170 G HN 0.153 nan 8.290 nan 0.000 0.631 171 F N 3.636 123.466 119.950 -0.200 0.000 2.506 171 F HA 0.530 5.011 4.527 -0.078 0.000 0.371 171 F C 1.426 176.880 175.800 -0.576 0.000 1.078 171 F CA -1.138 56.515 58.000 -0.578 0.000 1.195 171 F CB 0.521 39.206 39.000 -0.525 0.000 1.099 171 F HN 0.390 nan 8.300 nan 0.000 0.548 172 L N 5.832 126.256 121.223 -1.332 0.000 2.591 172 L HA 0.312 4.606 4.340 -0.078 0.000 0.228 172 L C 1.036 177.207 176.870 -1.165 0.000 1.133 172 L CA 0.232 54.499 54.840 -0.955 0.000 0.880 172 L CB -1.392 40.342 42.059 -0.542 0.000 1.033 172 L HN 0.983 nan 8.230 nan 0.000 0.450 173 G N -0.844 106.652 108.800 -2.173 0.000 2.767 173 G HA2 -0.242 3.672 3.960 -0.078 0.000 0.686 173 G HA3 -0.242 3.672 3.960 -0.078 0.000 0.686 173 G C -0.194 174.150 174.900 -0.926 0.000 1.213 173 G CA -0.413 43.840 45.100 -1.411 0.000 0.803 173 G HN 0.334 nan 8.290 nan 0.000 0.603 174 W N 0.381 121.539 121.300 -0.237 0.000 2.465 174 W HA 0.014 4.629 4.660 -0.076 0.000 0.268 174 W C 2.346 178.588 176.519 -0.462 0.000 1.242 174 W CA 0.844 58.016 57.345 -0.288 0.000 1.248 174 W CB 0.076 29.415 29.460 -0.201 0.000 1.118 174 W HN 0.823 nan 8.180 nan 0.000 0.587 175 D N 0.255 120.453 120.400 -0.337 0.000 2.097 175 D HA -0.180 4.414 4.640 -0.078 0.000 0.197 175 D C 1.759 177.845 176.300 -0.356 0.000 0.984 175 D CA 1.272 54.858 54.000 -0.691 0.000 0.826 175 D CB -0.996 39.411 40.800 -0.656 0.000 0.973 175 D HN 0.063 nan 8.370 nan 0.000 0.460 176 I N 0.491 120.911 120.570 -0.250 0.000 3.001 176 I HA -0.039 4.084 4.170 -0.078 0.000 0.268 176 I C 0.856 176.939 176.117 -0.057 0.000 1.267 176 I CA 0.508 61.733 61.300 -0.124 0.000 1.472 176 I CB -0.929 36.972 38.000 -0.166 0.000 1.089 176 I HN -0.043 nan 8.210 nan 0.000 0.468 177 E N 1.311 121.463 120.200 -0.081 0.000 2.222 177 E HA -0.017 4.286 4.350 -0.078 0.000 0.312 177 E C -0.492 176.176 176.600 0.113 0.000 1.263 177 E CA 0.040 56.484 56.400 0.074 0.000 1.356 177 E CB -1.076 28.723 29.700 0.164 0.000 1.180 177 E HN 0.255 nan 8.360 nan 0.000 0.494 178 H N -0.571 118.510 119.070 0.018 0.000 2.638 178 H HA 0.443 4.953 4.556 -0.078 0.000 0.317 178 H C 0.910 176.298 175.328 0.099 0.000 1.006 178 H CA 0.365 56.424 56.048 0.019 0.000 1.222 178 H CB 0.734 30.442 29.762 -0.089 0.000 1.419 178 H HN 0.340 nan 8.280 nan 0.000 0.489 179 G N 3.222 111.910 108.800 -0.186 0.000 2.147 179 G HA2 -0.225 3.689 3.960 -0.078 0.000 0.244 179 G HA3 -0.225 3.689 3.960 -0.078 0.000 0.244 179 G C 0.584 175.593 174.900 0.182 0.000 1.005 179 G CA 0.443 45.531 45.100 -0.020 0.000 0.713 179 G HN 1.039 nan 8.290 nan 0.000 0.515 180 G N -1.394 107.513 108.800 0.177 0.000 2.782 180 G HA2 0.567 4.481 3.960 -0.078 0.000 0.201 180 G HA3 0.567 4.481 3.960 -0.078 0.000 0.201 180 G C 1.264 176.274 174.900 0.183 0.000 1.374 180 G CA 0.473 45.668 45.100 0.157 0.000 1.039 180 G HN 0.652 nan 8.290 nan 0.000 0.576 181 V N -0.278 119.728 119.914 0.154 0.000 2.332 181 V HA -0.131 3.942 4.120 -0.078 0.000 0.248 181 V C 2.276 178.473 176.094 0.173 0.000 1.055 181 V CA 2.166 64.525 62.300 0.099 0.000 1.038 181 V CB -0.810 31.005 31.823 -0.013 0.000 0.651 181 V HN 0.516 nan 8.190 nan 0.000 0.450 182 F N 1.159 121.210 119.950 0.168 0.000 2.051 182 F HA -0.171 4.309 4.527 -0.078 0.000 0.296 182 F C 2.515 178.463 175.800 0.247 0.000 1.122 182 F CA 2.238 60.393 58.000 0.258 0.000 1.201 182 F CB -0.227 39.072 39.000 0.498 0.000 0.978 182 F HN 0.137 nan 8.300 nan 0.000 0.472 183 E N -0.647 119.800 120.200 0.412 0.000 2.106 183 E HA -0.164 4.140 4.350 -0.078 0.000 0.192 183 E C 2.081 178.762 176.600 0.136 0.000 0.984 183 E CA 1.704 58.267 56.400 0.271 0.000 0.806 183 E CB -0.287 29.626 29.700 0.354 0.000 0.750 183 E HN 0.420 nan 8.360 nan 0.000 0.458 184 T N 0.478 115.131 114.554 0.165 0.000 2.777 184 T HA -0.102 4.201 4.350 -0.078 0.000 0.266 184 T C 2.134 176.876 174.700 0.070 0.000 1.040 184 T CA 1.190 63.380 62.100 0.151 0.000 1.141 184 T CB -0.123 68.876 68.868 0.219 0.000 0.868 184 T HN 0.033 nan 8.240 nan 0.000 0.444 185 S N 1.387 117.104 115.700 0.027 0.000 2.356 185 S HA 0.032 4.456 4.470 -0.078 0.000 0.223 185 S C 2.038 176.609 174.600 -0.048 0.000 1.032 185 S CA 0.836 59.024 58.200 -0.020 0.000 1.005 185 S CB -0.499 62.674 63.200 -0.044 0.000 0.867 185 S HN 0.329 nan 8.310 nan 0.000 0.449 186 L N 0.835 122.005 121.223 -0.090 0.000 2.042 186 L HA -0.137 4.156 4.340 -0.078 0.000 0.210 186 L C 2.606 179.458 176.870 -0.029 0.000 1.076 186 L CA 0.994 55.781 54.840 -0.089 0.000 0.749 186 L CB -0.412 41.579 42.059 -0.113 0.000 0.893 186 L HN 0.333 nan 8.230 nan 0.000 0.432 187 M N -0.797 118.817 119.600 0.024 0.000 2.175 187 M HA -0.181 4.252 4.480 -0.078 0.000 0.264 187 M C 2.344 178.667 176.300 0.038 0.000 1.063 187 M CA 1.683 57.026 55.300 0.072 0.000 1.119 187 M CB -0.856 31.790 32.600 0.077 0.000 1.377 187 M HN 0.258 nan 8.290 nan 0.000 0.415 188 L N -0.417 120.818 121.223 0.019 0.000 2.083 188 L HA -0.167 4.127 4.340 -0.078 0.000 0.209 188 L C 2.637 179.488 176.870 -0.032 0.000 1.083 188 L CA 1.139 55.983 54.840 0.006 0.000 0.752 188 L CB -0.749 41.316 42.059 0.009 0.000 0.899 188 L HN 0.256 nan 8.230 nan 0.000 0.433 189 A N -0.502 122.283 122.820 -0.058 0.000 1.929 189 A HA -0.042 4.232 4.320 -0.078 0.000 0.216 189 A C 2.145 179.631 177.584 -0.164 0.000 1.176 189 A CA 1.188 53.170 52.037 -0.091 0.000 0.628 189 A CB -0.268 18.679 19.000 -0.087 0.000 0.816 189 A HN 0.364 nan 8.150 nan 0.000 0.444 190 L N -3.272 117.807 121.223 -0.241 0.000 2.316 190 L HA 0.147 4.441 4.340 -0.078 0.000 0.207 190 L C 0.099 176.470 176.870 -0.832 0.000 1.070 190 L CA 0.506 54.997 54.840 -0.581 0.000 0.820 190 L CB 0.286 41.926 42.059 -0.697 0.000 0.992 190 L HN 0.420 nan 8.230 nan 0.000 0.466 191 Y N -1.042 119.244 120.300 -0.024 0.000 2.512 191 Y HA 0.263 4.765 4.550 -0.079 0.000 0.326 191 Y C -1.820 174.069 175.900 -0.018 0.000 1.008 191 Y CA -2.214 55.871 58.100 -0.024 0.000 1.139 191 Y CB -0.185 38.255 38.460 -0.033 0.000 1.137 191 Y HN -0.078 nan 8.280 nan 0.000 0.630 192 P HA -0.179 nan 4.420 nan 0.000 0.217 192 P C 0.676 178.009 177.300 0.054 0.000 1.148 192 P CA 1.603 64.729 63.100 0.043 0.000 0.828 192 P CB 0.569 32.277 31.700 0.013 0.000 0.783 193 D N -0.504 119.933 120.400 0.061 0.000 2.310 193 D HA -0.025 4.569 4.640 -0.078 0.000 0.212 193 D C 1.716 178.041 176.300 0.042 0.000 0.965 193 D CA 0.695 54.723 54.000 0.047 0.000 0.879 193 D CB -0.254 40.572 40.800 0.043 0.000 0.921 193 D HN 0.293 nan 8.370 nan 0.000 0.510 194 L N 0.090 121.346 121.223 0.055 0.000 2.607 194 L HA 0.139 4.432 4.340 -0.078 0.000 0.228 194 L C -0.012 176.869 176.870 0.018 0.000 1.123 194 L CA -0.032 54.822 54.840 0.023 0.000 0.890 194 L CB 0.679 42.742 42.059 0.006 0.000 1.103 194 L HN -0.253 nan 8.230 nan 0.000 0.468 195 V N -0.972 118.968 119.914 0.043 0.000 2.656 195 V HA 0.356 4.430 4.120 -0.078 0.000 0.307 195 V C -1.053 175.087 176.094 0.076 0.000 1.051 195 V CA -0.662 61.675 62.300 0.061 0.000 0.893 195 V CB 2.542 34.417 31.823 0.087 0.000 0.999 195 V HN -0.083 nan 8.190 nan 0.000 0.426 196 D N 3.105 123.570 120.400 0.108 0.000 2.408 196 D HA 0.277 4.870 4.640 -0.078 0.000 0.261 196 D C 0.548 176.923 176.300 0.124 0.000 1.190 196 D CA -0.497 53.562 54.000 0.097 0.000 0.910 196 D CB 1.576 42.425 40.800 0.082 0.000 1.097 196 D HN 0.305 nan 8.370 nan 0.000 0.522 197 L N 2.675 123.951 121.223 0.089 0.000 2.189 197 L HA -0.103 4.190 4.340 -0.078 0.000 0.214 197 L C 1.259 178.141 176.870 0.020 0.000 1.097 197 L CA 1.677 56.544 54.840 0.046 0.000 0.764 197 L CB -0.138 41.932 42.059 0.019 0.000 0.900 197 L HN 0.347 nan 8.230 nan 0.000 0.436 198 D N -0.917 119.505 120.400 0.037 0.000 2.350 198 D HA -0.095 4.498 4.640 -0.078 0.000 0.216 198 D C 1.936 178.264 176.300 0.047 0.000 0.968 198 D CA 0.659 54.677 54.000 0.030 0.000 0.894 198 D CB 0.017 40.836 40.800 0.032 0.000 0.909 198 D HN 0.404 nan 8.370 nan 0.000 0.520 199 R N 0.077 120.627 120.500 0.085 0.000 2.317 199 R HA 0.124 4.418 4.340 -0.078 0.000 0.208 199 R C 0.275 176.650 176.300 0.125 0.000 0.914 199 R CA -0.113 56.065 56.100 0.130 0.000 1.060 199 R CB 0.722 31.128 30.300 0.176 0.000 1.015 199 R HN -0.023 nan 8.270 nan 0.000 0.498 200 V N 2.398 122.319 119.914 0.013 0.000 2.540 200 V HA -0.041 4.032 4.120 -0.078 0.000 0.297 200 V C 0.457 176.503 176.094 -0.080 0.000 1.024 200 V CA 0.375 62.593 62.300 -0.136 0.000 1.105 200 V CB 1.248 32.894 31.823 -0.296 0.000 0.938 200 V HN -0.076 nan 8.190 nan 0.000 0.482 201 V N 4.889 124.752 119.914 -0.084 0.000 2.368 201 V HA 0.173 4.246 4.120 -0.078 0.000 0.266 201 V C 0.234 176.273 176.094 -0.092 0.000 1.045 201 V CA -0.465 61.802 62.300 -0.055 0.000 0.899 201 V CB 1.375 33.156 31.823 -0.069 0.000 1.006 201 V HN 0.883 nan 8.190 nan 0.000 0.470 202 D N 4.746 125.089 120.400 -0.095 0.000 2.374 202 D HA 0.289 4.882 4.640 -0.078 0.000 0.240 202 D C -0.115 176.127 176.300 -0.096 0.000 1.229 202 D CA -0.010 53.896 54.000 -0.156 0.000 0.895 202 D CB 0.110 40.848 40.800 -0.103 0.000 1.046 202 D HN 0.813 nan 8.370 nan 0.000 0.498 203 H N 0.991 120.028 119.070 -0.055 0.000 2.731 203 H HA 0.714 5.223 4.556 -0.078 0.000 0.368 203 H C -2.643 172.654 175.328 -0.052 0.000 1.168 203 H CA -2.246 53.772 56.048 -0.051 0.000 1.181 203 H CB 0.392 30.122 29.762 -0.053 0.000 1.743 203 H HN 0.040 nan 8.280 nan 0.000 0.547 204 P HA 0.176 nan 4.420 nan 0.000 0.275 204 P C -2.579 174.809 177.300 0.145 0.000 1.227 204 P CA -1.272 61.865 63.100 0.062 0.000 0.781 204 P CB 0.167 31.876 31.700 0.016 0.000 0.906 205 P HA -0.006 nan 4.420 nan 0.000 0.263 205 P C -0.035 177.235 177.300 -0.049 0.000 1.175 205 P CA 0.391 63.511 63.100 0.032 0.000 0.761 205 P CB 0.077 31.752 31.700 -0.042 0.000 0.794 206 A N 3.252 126.019 122.820 -0.089 0.000 2.511 206 A HA 0.437 4.710 4.320 -0.078 0.000 0.242 206 A C 0.612 177.893 177.584 -0.505 0.000 1.069 206 A CA 0.420 52.248 52.037 -0.348 0.000 0.763 206 A CB -0.509 18.285 19.000 -0.344 0.000 1.001 206 A HN 0.612 nan 8.150 nan 0.000 0.498 207 T N -0.471 113.673 114.554 -0.683 0.000 2.887 207 T HA 0.780 5.083 4.350 -0.078 0.000 0.288 207 T C -0.659 173.534 174.700 -0.845 0.000 1.021 207 T CA -0.498 61.262 62.100 -0.567 0.000 1.000 207 T CB 1.023 69.717 68.868 -0.290 0.000 1.034 207 T HN 0.373 nan 8.240 nan 0.000 0.467 208 F N 0.840 120.711 119.950 -0.131 0.000 2.588 208 F HA 0.618 5.098 4.527 -0.078 0.000 0.310 208 F C -2.063 173.612 175.800 -0.209 0.000 1.082 208 F CA -2.086 55.809 58.000 -0.174 0.000 0.929 208 F CB 1.312 40.204 39.000 -0.179 0.000 1.254 208 F HN 0.474 nan 8.300 nan 0.000 0.455 209 P HA 0.189 nan 4.420 nan 0.000 0.272 209 P C -2.385 174.752 177.300 -0.271 0.000 1.254 209 P CA -1.221 61.706 63.100 -0.288 0.000 0.795 209 P CB -0.128 31.146 31.700 -0.709 0.000 1.022 210 P HA 0.122 nan 4.420 nan 0.000 0.255 210 P C -0.836 176.506 177.300 0.070 0.000 1.427 210 P CA 0.284 63.376 63.100 -0.013 0.000 0.863 210 P CB -0.649 31.096 31.700 0.075 0.000 1.444 211 Y N -3.339 116.965 120.300 0.008 0.000 2.655 211 Y HA 0.709 5.213 4.550 -0.078 0.000 0.336 211 Y C -0.972 174.904 175.900 -0.040 0.000 1.154 211 Y CA -1.643 56.455 58.100 -0.003 0.000 1.055 211 Y CB 0.668 39.130 38.460 0.004 0.000 1.295 211 Y HN -0.332 nan 8.280 nan 0.000 0.465 212 D N 0.977 121.471 120.400 0.157 0.000 2.342 212 D HA 0.585 5.179 4.640 -0.078 0.000 0.243 212 D C -1.159 175.112 176.300 -0.047 0.000 1.019 212 D CA -0.445 53.519 54.000 -0.059 0.000 0.864 212 D CB 3.031 43.778 40.800 -0.088 0.000 1.315 212 D HN 0.436 nan 8.370 nan 0.000 0.468 213 V N 1.748 121.480 119.914 -0.303 0.000 2.604 213 V HA 0.535 4.608 4.120 -0.078 0.000 0.305 213 V C -0.903 174.861 176.094 -0.551 0.000 1.043 213 V CA -0.712 61.454 62.300 -0.223 0.000 0.888 213 V CB 1.436 33.232 31.823 -0.045 0.000 0.995 213 V HN 0.385 nan 8.190 nan 0.000 0.429 214 F N 2.835 122.811 119.950 0.044 0.000 2.561 214 F HA 0.681 5.162 4.527 -0.078 0.000 0.313 214 F C -1.888 173.923 175.800 0.019 0.000 1.126 214 F CA -1.933 56.084 58.000 0.028 0.000 0.918 214 F CB 1.209 40.231 39.000 0.037 0.000 1.199 214 F HN 0.363 nan 8.300 nan 0.000 0.444 215 P HA 0.147 nan 4.420 nan 0.000 0.269 215 P C -0.599 176.710 177.300 0.016 0.000 1.215 215 P CA -0.432 62.751 63.100 0.138 0.000 0.780 215 P CB 0.742 32.479 31.700 0.063 0.000 0.898 216 V N 1.592 121.498 119.914 -0.014 0.000 2.655 216 V HA 0.017 4.090 4.120 -0.078 0.000 0.300 216 V C -0.029 175.949 176.094 -0.193 0.000 1.044 216 V CA -0.140 62.072 62.300 -0.147 0.000 1.095 216 V CB 0.414 32.181 31.823 -0.094 0.000 0.952 216 V HN 0.578 nan 8.190 nan 0.000 0.485 217 D N 7.785 128.080 120.400 -0.174 0.000 2.380 217 D HA 0.407 5.000 4.640 -0.078 0.000 0.230 217 D C -1.654 174.531 176.300 -0.192 0.000 1.154 217 D CA -2.241 51.667 54.000 -0.155 0.000 0.859 217 D CB 1.839 42.590 40.800 -0.081 0.000 1.045 217 D HN 0.378 nan 8.370 nan 0.000 0.495 218 P HA -0.104 nan 4.420 nan 0.000 0.219 218 P C 0.995 178.263 177.300 -0.053 0.000 1.146 218 P CA 1.021 63.952 63.100 -0.282 0.000 0.808 218 P CB 0.162 31.679 31.700 -0.304 0.000 0.779 219 A N 0.135 122.923 122.820 -0.053 0.000 2.070 219 A HA -0.183 4.090 4.320 -0.078 0.000 0.220 219 A C 2.043 179.627 177.584 0.001 0.000 1.159 219 A CA 1.179 53.204 52.037 -0.020 0.000 0.656 219 A CB -0.921 18.063 19.000 -0.028 0.000 0.800 219 A HN 0.178 nan 8.150 nan 0.000 0.453 220 R N -0.656 119.859 120.500 0.025 0.000 2.313 220 R HA 0.057 4.351 4.340 -0.078 0.000 0.199 220 R C -0.284 176.104 176.300 0.147 0.000 0.958 220 R CA 0.504 56.645 56.100 0.068 0.000 1.047 220 R CB -0.132 30.239 30.300 0.118 0.000 0.955 220 R HN 0.281 nan 8.270 nan 0.000 0.481 221 T N 2.613 117.265 114.554 0.162 0.000 2.794 221 T HA 0.292 4.595 4.350 -0.078 0.000 0.280 221 T C -2.463 172.291 174.700 0.090 0.000 0.987 221 T CA -1.688 60.539 62.100 0.212 0.000 0.993 221 T CB 1.985 71.082 68.868 0.383 0.000 0.939 221 T HN -0.146 nan 8.240 nan 0.000 0.449 222 P HA 0.113 nan 4.420 nan 0.000 0.264 222 P C 0.597 177.891 177.300 -0.010 0.000 1.183 222 P CA -0.072 62.916 63.100 -0.188 0.000 0.763 222 P CB 0.380 31.704 31.700 -0.626 0.000 0.807 223 A N 6.363 129.185 122.820 0.004 0.000 1.927 223 A HA -0.183 4.090 4.320 -0.078 0.000 0.220 223 A C -0.354 177.344 177.584 0.189 0.000 1.185 223 A CA 1.905 54.007 52.037 0.108 0.000 0.639 223 A CB -2.458 16.586 19.000 0.072 0.000 0.820 223 A HN 0.524 nan 8.150 nan 0.000 0.451 224 P HA 0.116 nan 4.420 nan 0.000 0.223 224 P C 1.092 178.454 177.300 0.103 0.000 1.151 224 P CA 1.534 64.592 63.100 -0.069 0.000 0.787 224 P CB -0.076 31.432 31.700 -0.319 0.000 0.788 225 G N -1.501 107.341 108.800 0.070 0.000 2.213 225 G HA2 -0.202 3.711 3.960 -0.078 0.000 0.226 225 G HA3 -0.202 3.711 3.960 -0.078 0.000 0.226 225 G C 0.402 175.270 174.900 -0.053 0.000 0.992 225 G CA 0.231 45.206 45.100 -0.209 0.000 0.632 225 G HN 0.559 nan 8.290 nan 0.000 0.511 226 T N -0.281 114.313 114.554 0.066 0.000 2.904 226 T HA 0.681 4.984 4.350 -0.078 0.000 0.290 226 T C 1.518 176.349 174.700 0.218 0.000 1.018 226 T CA -0.135 62.063 62.100 0.164 0.000 1.075 226 T CB 1.809 70.832 68.868 0.258 0.000 0.986 226 T HN 0.225 nan 8.240 nan 0.000 0.523 227 L N 0.934 122.294 121.223 0.229 0.000 2.513 227 L HA 0.220 4.513 4.340 -0.078 0.000 0.222 227 L C 1.082 178.101 176.870 0.249 0.000 1.096 227 L CA -0.035 54.929 54.840 0.207 0.000 0.857 227 L CB -0.041 42.120 42.059 0.170 0.000 1.026 227 L HN 0.919 nan 8.230 nan 0.000 0.469 228 S N -2.284 113.545 115.700 0.215 0.000 2.579 228 S HA 0.364 4.787 4.470 -0.078 0.000 0.272 228 S C -0.560 173.968 174.600 -0.120 0.000 1.141 228 S CA -0.679 57.562 58.200 0.069 0.000 0.843 228 S CB 2.067 65.296 63.200 0.047 0.000 1.122 228 S HN -0.052 nan 8.310 nan 0.000 0.468 229 S N 0.341 115.863 115.700 -0.297 0.000 2.548 229 S HA 0.527 4.951 4.470 -0.078 0.000 0.277 229 S C 0.844 175.343 174.600 -0.167 0.000 1.315 229 S CA -0.111 57.889 58.200 -0.332 0.000 1.050 229 S CB 0.410 63.404 63.200 -0.343 0.000 0.918 229 S HN 1.352 nan 8.310 nan 0.000 0.497 230 A N 4.966 127.665 122.820 -0.203 0.000 2.415 230 A HA 0.237 4.510 4.320 -0.078 0.000 0.248 230 A C 1.829 179.319 177.584 -0.157 0.000 1.299 230 A CA -0.184 51.764 52.037 -0.149 0.000 0.899 230 A CB -0.293 18.600 19.000 -0.178 0.000 0.997 230 A HN 0.936 nan 8.150 nan 0.000 0.506 231 K N 0.660 120.965 120.400 -0.158 0.000 2.059 231 K HA -0.207 4.067 4.320 -0.078 0.000 0.212 231 K C 1.567 178.119 176.600 -0.079 0.000 1.050 231 K CA 2.105 58.320 56.287 -0.119 0.000 0.927 231 K CB -0.225 32.212 32.500 -0.105 0.000 0.714 231 K HN 0.570 nan 8.250 nan 0.000 0.447 232 T N -1.639 112.875 114.554 -0.067 0.000 3.219 232 T HA 0.359 4.663 4.350 -0.078 0.000 0.249 232 T C 0.405 175.080 174.700 -0.042 0.000 1.099 232 T CA -0.028 62.043 62.100 -0.049 0.000 0.988 232 T CB 0.166 69.007 68.868 -0.045 0.000 0.999 232 T HN 0.269 nan 8.240 nan 0.000 0.550 233 A N 1.816 124.612 122.820 -0.040 0.000 2.445 233 A HA 0.590 4.863 4.320 -0.078 0.000 0.242 233 A C 0.644 178.218 177.584 -0.017 0.000 1.075 233 A CA -0.221 51.803 52.037 -0.021 0.000 0.777 233 A CB 0.080 19.081 19.000 0.001 0.000 1.013 233 A HN 0.951 nan 8.150 nan 0.000 0.493 234 S N 0.911 116.601 115.700 -0.017 0.000 2.550 234 S HA 0.462 4.886 4.470 -0.078 0.000 0.270 234 S C 0.633 175.223 174.600 -0.018 0.000 1.145 234 S CA -0.255 57.936 58.200 -0.015 0.000 0.852 234 S CB 1.346 64.535 63.200 -0.017 0.000 1.119 234 S HN 0.955 nan 8.310 nan 0.000 0.465 235 R N 0.821 121.310 120.500 -0.017 0.000 2.117 235 R HA -0.161 4.132 4.340 -0.078 0.000 0.243 235 R C 1.070 177.353 176.300 -0.027 0.000 1.143 235 R CA 2.325 58.410 56.100 -0.025 0.000 0.968 235 R CB -0.526 29.761 30.300 -0.022 0.000 0.863 235 R HN 0.762 nan 8.270 nan 0.000 0.444 236 E N 0.823 121.011 120.200 -0.021 0.000 2.051 236 E HA -0.143 4.160 4.350 -0.078 0.000 0.192 236 E C 1.946 178.537 176.600 -0.016 0.000 0.991 236 E CA 1.638 58.028 56.400 -0.017 0.000 0.799 236 E CB -0.066 29.627 29.700 -0.012 0.000 0.748 236 E HN 0.381 nan 8.360 nan 0.000 0.449 237 K N -0.203 120.186 120.400 -0.019 0.000 2.063 237 K HA -0.089 4.184 4.320 -0.078 0.000 0.208 237 K C 2.202 178.784 176.600 -0.029 0.000 1.048 237 K CA 1.222 57.498 56.287 -0.018 0.000 0.928 237 K CB -0.454 32.030 32.500 -0.027 0.000 0.713 237 K HN 0.250 nan 8.250 nan 0.000 0.442 238 G N 1.547 110.320 108.800 -0.045 0.000 2.440 238 G HA2 -0.260 3.653 3.960 -0.078 0.000 0.218 238 G HA3 -0.260 3.653 3.960 -0.078 0.000 0.218 238 G C 1.308 176.175 174.900 -0.055 0.000 1.154 238 G CA 0.650 45.709 45.100 -0.069 0.000 0.767 238 G HN 0.196 nan 8.290 nan 0.000 0.552 239 E N -0.006 120.171 120.200 -0.039 0.000 2.106 239 E HA -0.075 4.228 4.350 -0.078 0.000 0.192 239 E C 2.482 179.076 176.600 -0.010 0.000 0.984 239 E CA 0.509 56.891 56.400 -0.030 0.000 0.806 239 E CB -0.342 29.342 29.700 -0.026 0.000 0.750 239 E HN 0.389 nan 8.360 nan 0.000 0.458 240 L N 1.062 122.286 121.223 0.002 0.000 2.017 240 L HA -0.110 4.183 4.340 -0.078 0.000 0.208 240 L C 2.202 179.102 176.870 0.051 0.000 1.073 240 L CA 1.401 56.257 54.840 0.027 0.000 0.745 240 L CB -0.585 41.493 42.059 0.032 0.000 0.894 240 L HN 0.023 nan 8.230 nan 0.000 0.432 241 I N -1.177 119.419 120.570 0.044 0.000 2.163 241 I HA -0.302 3.821 4.170 -0.078 0.000 0.243 241 I C 2.375 178.538 176.117 0.077 0.000 1.085 241 I CA 1.145 62.495 61.300 0.084 0.000 1.347 241 I CB -0.417 37.561 38.000 -0.036 0.000 1.044 241 I HN 0.311 nan 8.210 nan 0.000 0.408 242 L N 1.002 122.233 121.223 0.013 0.000 2.012 242 L HA -0.260 4.033 4.340 -0.078 0.000 0.210 242 L C 2.464 179.343 176.870 0.016 0.000 1.073 242 L CA 2.053 56.894 54.840 0.001 0.000 0.748 242 L CB -0.684 41.353 42.059 -0.038 0.000 0.891 242 L HN 0.197 nan 8.230 nan 0.000 0.431 243 E N -1.063 119.148 120.200 0.019 0.000 2.072 243 E HA -0.152 4.152 4.350 -0.078 0.000 0.191 243 E C 2.110 178.737 176.600 0.044 0.000 0.985 243 E CA 1.543 57.955 56.400 0.020 0.000 0.801 243 E CB -0.332 29.378 29.700 0.017 0.000 0.750 243 E HN 0.324 nan 8.360 nan 0.000 0.452 244 V N -0.317 119.643 119.914 0.078 0.000 2.343 244 V HA -0.317 3.756 4.120 -0.078 0.000 0.247 244 V C 2.496 178.666 176.094 0.128 0.000 1.051 244 V CA 1.746 64.114 62.300 0.113 0.000 1.036 244 V CB -0.445 31.470 31.823 0.154 0.000 0.654 244 V HN 0.473 nan 8.190 nan 0.000 0.451 245 C N -0.801 118.581 119.300 0.135 0.000 2.462 245 C HA -0.100 4.313 4.460 -0.078 0.000 0.278 245 C C 2.741 177.712 174.990 -0.033 0.000 1.253 245 C CA 0.916 59.999 59.018 0.108 0.000 1.713 245 C CB -0.755 27.092 27.740 0.179 0.000 2.049 245 C HN 0.431 nan 8.230 nan 0.000 0.477 246 V N 0.651 120.550 119.914 -0.025 0.000 2.287 246 V HA -0.262 3.811 4.120 -0.078 0.000 0.248 246 V C 2.507 178.564 176.094 -0.063 0.000 1.053 246 V CA 2.358 64.619 62.300 -0.064 0.000 1.027 246 V CB -0.845 30.951 31.823 -0.046 0.000 0.646 246 V HN 0.540 nan 8.190 nan 0.000 0.447 247 Q N 0.745 120.534 119.800 -0.018 0.000 2.050 247 Q HA -0.093 4.200 4.340 -0.078 0.000 0.202 247 Q C 2.191 178.193 176.000 0.004 0.000 0.980 247 Q CA 2.260 58.062 55.803 -0.002 0.000 0.840 247 Q CB -0.968 27.786 28.738 0.026 0.000 0.898 247 Q HN 0.553 nan 8.270 nan 0.000 0.424 248 G N 0.172 108.994 108.800 0.036 0.000 2.402 248 G HA2 -0.187 3.726 3.960 -0.078 0.000 0.216 248 G HA3 -0.187 3.726 3.960 -0.078 0.000 0.216 248 G C 1.440 176.309 174.900 -0.052 0.000 1.162 248 G CA 0.908 46.090 45.100 0.136 0.000 0.777 248 G HN 0.408 nan 8.290 nan 0.000 0.539 249 I N 1.288 121.594 120.570 -0.440 0.000 2.252 249 I HA -0.097 4.027 4.170 -0.078 0.000 0.245 249 I C 3.281 179.260 176.117 -0.229 0.000 1.102 249 I CA 0.828 61.745 61.300 -0.637 0.000 1.385 249 I CB -0.189 37.400 38.000 -0.685 0.000 1.064 249 I HN 0.226 nan 8.210 nan 0.000 0.414 250 A N 0.697 123.433 122.820 -0.141 0.000 1.883 250 A HA -0.267 4.007 4.320 -0.078 0.000 0.217 250 A C 1.957 179.524 177.584 -0.028 0.000 1.186 250 A CA 2.274 54.271 52.037 -0.067 0.000 0.624 250 A CB -0.646 18.324 19.000 -0.050 0.000 0.822 250 A HN 0.349 nan 8.150 nan 0.000 0.444 251 D N -0.111 120.285 120.400 -0.008 0.000 2.117 251 D HA -0.022 4.571 4.640 -0.078 0.000 0.198 251 D C 2.262 178.579 176.300 0.029 0.000 0.982 251 D CA 1.504 55.516 54.000 0.020 0.000 0.828 251 D CB -0.491 40.335 40.800 0.044 0.000 0.967 251 D HN 0.425 nan 8.370 nan 0.000 0.464 252 A N 0.768 123.623 122.820 0.058 0.000 1.902 252 A HA -0.139 4.135 4.320 -0.078 0.000 0.217 252 A C 2.378 179.956 177.584 -0.010 0.000 1.181 252 A CA 0.955 53.036 52.037 0.073 0.000 0.623 252 A CB -0.721 18.415 19.000 0.226 0.000 0.818 252 A HN 0.198 nan 8.150 nan 0.000 0.443 253 I N -1.082 119.479 120.570 -0.015 0.000 2.252 253 I HA -0.250 3.873 4.170 -0.078 0.000 0.245 253 I C 2.742 178.874 176.117 0.026 0.000 1.102 253 I CA 1.325 62.628 61.300 0.006 0.000 1.385 253 I CB -0.339 37.701 38.000 0.067 0.000 1.064 253 I HN 0.271 nan 8.210 nan 0.000 0.414 254 R N 0.514 121.027 120.500 0.021 0.000 2.096 254 R HA -0.214 4.079 4.340 -0.078 0.000 0.235 254 R C 2.233 178.535 176.300 0.004 0.000 1.127 254 R CA 1.543 57.658 56.100 0.026 0.000 0.968 254 R CB -0.279 30.030 30.300 0.014 0.000 0.861 254 R HN 0.423 nan 8.270 nan 0.000 0.440 255 E N 0.534 120.721 120.200 -0.022 0.000 2.072 255 E HA -0.174 4.129 4.350 -0.078 0.000 0.191 255 E C 1.392 177.937 176.600 -0.091 0.000 0.985 255 E CA 0.961 57.337 56.400 -0.040 0.000 0.801 255 E CB 0.280 29.960 29.700 -0.034 0.000 0.750 255 E HN 0.223 nan 8.360 nan 0.000 0.452 256 E N -0.484 119.602 120.200 -0.190 0.000 2.230 256 E HA -0.041 4.263 4.350 -0.078 0.000 0.192 256 E C -0.137 176.200 176.600 -0.439 0.000 0.987 256 E CA 0.497 56.661 56.400 -0.393 0.000 0.841 256 E CB 0.264 29.574 29.700 -0.650 0.000 0.783 256 E HN 0.199 nan 8.360 nan 0.000 0.481 257 F N 1.465 121.399 119.950 -0.027 0.000 2.531 257 F HA 0.325 4.810 4.527 -0.069 0.000 0.333 257 F C -2.257 173.521 175.800 -0.036 0.000 1.292 257 F CA -3.453 54.523 58.000 -0.041 0.000 1.184 257 F CB 0.837 39.805 39.000 -0.053 0.000 1.426 257 F HN -0.239 nan 8.300 nan 0.000 0.559 258 P HA 0.223 nan 4.420 nan 0.000 0.271 258 P C -2.089 175.240 177.300 0.048 0.000 1.218 258 P CA -0.858 62.278 63.100 0.059 0.000 0.780 258 P CB 0.195 31.914 31.700 0.031 0.000 0.901 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.104 63.100 0.006 0.000 0.800 259 P CB 0.000 31.700 31.700 -0.000 0.000 0.726