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 1nji_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 Q N 1.044 120.805 119.800 -0.065 0.000 2.222 2 Q HA 0.816 5.156 4.340 -0.000 0.000 0.252 2 Q C -0.998 174.944 176.000 -0.096 0.000 0.926 2 Q CA -0.613 55.147 55.803 -0.072 0.000 0.899 2 Q CB 1.646 30.352 28.738 -0.054 0.000 1.250 2 Q HN 0.606 nan 8.270 nan 0.000 0.441 3 A N 1.412 124.168 122.820 -0.105 0.000 2.340 3 A HA 0.541 4.861 4.320 -0.000 0.000 0.297 3 A C -0.674 176.863 177.584 -0.078 0.000 1.195 3 A CA -0.820 51.146 52.037 -0.119 0.000 0.769 3 A CB 0.729 19.619 19.000 -0.184 0.000 1.163 3 A HN 0.640 nan 8.150 nan 0.000 0.472 4 T N 4.185 118.713 114.554 -0.043 0.000 2.743 4 T HA 0.276 4.626 4.350 -0.000 0.000 0.290 4 T C 0.486 175.148 174.700 -0.063 0.000 0.908 4 T CA 0.522 62.575 62.100 -0.078 0.000 1.092 4 T CB -0.735 68.091 68.868 -0.070 0.000 0.882 4 T HN 0.454 nan 8.240 nan 0.000 0.531 5 I N 3.648 124.149 120.570 -0.115 0.000 2.634 5 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 5 I C -0.281 175.736 176.117 -0.167 0.000 1.124 5 I CA -0.325 60.948 61.300 -0.044 0.000 1.417 5 I CB 0.393 38.369 38.000 -0.040 0.000 1.396 5 I HN 0.510 nan 8.210 nan 0.000 0.571 6 Y N 3.654 123.945 120.300 -0.014 0.000 2.468 6 Y HA 0.263 4.813 4.550 -0.000 0.000 0.342 6 Y C 0.259 176.169 175.900 0.016 0.000 1.021 6 Y CA -1.086 57.013 58.100 -0.002 0.000 1.079 6 Y CB 1.227 39.682 38.460 -0.008 0.000 1.226 6 Y HN 0.559 nan 8.280 nan 0.000 0.460 7 D N 1.354 121.846 120.400 0.154 0.000 2.432 7 D HA 0.111 4.751 4.640 -0.000 0.000 0.258 7 D C 0.555 176.942 176.300 0.144 0.000 1.146 7 D CA -0.454 53.617 54.000 0.117 0.000 1.015 7 D CB 1.098 41.939 40.800 0.068 0.000 1.107 7 D HN 0.605 nan 8.370 nan 0.000 0.529 8 L N -0.235 121.064 121.223 0.125 0.000 2.700 8 L HA -0.055 4.285 4.340 -0.000 0.000 0.240 8 L C 0.706 177.640 176.870 0.106 0.000 1.162 8 L CA 0.651 55.570 54.840 0.132 0.000 0.874 8 L CB -0.472 41.658 42.059 0.119 0.000 1.001 8 L HN 0.293 nan 8.230 nan 0.000 0.447 9 D N -0.169 120.292 120.400 0.101 0.000 2.417 9 D HA 0.117 4.757 4.640 -0.000 0.000 0.207 9 D C 1.594 177.956 176.300 0.103 0.000 1.075 9 D CA 0.969 55.019 54.000 0.084 0.000 0.851 9 D CB 1.150 41.989 40.800 0.065 0.000 0.976 9 D HN 0.314 nan 8.370 nan 0.000 0.505 10 G N 1.396 110.287 108.800 0.152 0.000 2.141 10 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.231 10 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.231 10 G C 0.065 175.163 174.900 0.330 0.000 0.984 10 G CA -0.446 44.779 45.100 0.209 0.000 0.660 10 G HN 0.147 nan 8.290 nan 0.000 0.525 11 N N 1.534 120.359 118.700 0.208 0.000 2.456 11 N HA 0.495 5.235 4.740 -0.000 0.000 0.288 11 N C 0.760 176.234 175.510 -0.059 0.000 1.059 11 N CA 0.443 53.553 53.050 0.100 0.000 0.946 11 N CB 1.330 39.844 38.487 0.045 0.000 1.150 11 N HN 0.522 nan 8.380 nan 0.000 0.479 12 T N -1.538 112.878 114.554 -0.230 0.000 2.939 12 T HA -0.038 4.312 4.350 -0.000 0.000 0.319 12 T C 0.152 174.709 174.700 -0.239 0.000 1.082 12 T CA -0.071 61.758 62.100 -0.452 0.000 1.133 12 T CB 0.718 69.381 68.868 -0.341 0.000 1.019 12 T HN 0.507 nan 8.240 nan 0.000 0.548 13 D N 1.485 121.742 120.400 -0.239 0.000 3.118 13 D HA 0.375 5.015 4.640 -0.000 0.000 0.286 13 D C 0.672 176.909 176.300 -0.106 0.000 1.255 13 D CA 0.416 54.343 54.000 -0.122 0.000 0.748 13 D CB -0.057 40.701 40.800 -0.069 0.000 1.332 13 D HN 1.235 nan 8.370 nan 0.000 0.575 14 G N 1.900 110.633 108.800 -0.112 0.000 2.615 14 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 14 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 14 G C -0.778 174.061 174.900 -0.102 0.000 1.339 14 G CA 0.012 45.060 45.100 -0.086 0.000 0.884 14 G HN 0.595 nan 8.290 nan 0.000 0.559 15 E N -2.603 117.551 120.200 -0.075 0.000 2.401 15 E HA 0.546 4.896 4.350 -0.000 0.000 0.283 15 E C -1.133 175.431 176.600 -0.059 0.000 1.053 15 E CA -1.069 55.286 56.400 -0.075 0.000 0.842 15 E CB 1.306 30.958 29.700 -0.079 0.000 1.222 15 E HN 1.070 nan 8.360 nan 0.000 0.429 16 V N 0.757 120.632 119.914 -0.065 0.000 3.103 16 V HA 0.366 4.486 4.120 -0.000 0.000 0.318 16 V C -0.458 175.591 176.094 -0.075 0.000 1.114 16 V CA -0.990 61.274 62.300 -0.060 0.000 1.020 16 V CB 1.833 33.623 31.823 -0.055 0.000 1.085 16 V HN 0.717 nan 8.190 nan 0.000 0.446 17 D N 1.994 122.356 120.400 -0.063 0.000 2.348 17 D HA 0.247 4.887 4.640 -0.000 0.000 0.253 17 D C -0.245 175.997 176.300 -0.097 0.000 1.161 17 D CA -0.194 53.766 54.000 -0.066 0.000 0.876 17 D CB 1.704 42.480 40.800 -0.040 0.000 1.160 17 D HN 0.300 nan 8.370 nan 0.000 0.459 18 L N 5.829 126.971 121.223 -0.135 0.000 2.456 18 L HA 0.172 4.512 4.340 -0.000 0.000 0.277 18 L C -2.000 174.820 176.870 -0.083 0.000 1.124 18 L CA -1.073 53.631 54.840 -0.226 0.000 0.880 18 L CB 0.076 41.964 42.059 -0.285 0.000 1.192 18 L HN 0.166 nan 8.230 nan 0.000 0.463 19 P HA -0.045 nan 4.420 nan 0.000 0.267 19 P C -0.097 177.302 177.300 0.166 0.000 1.195 19 P CA -0.062 63.104 63.100 0.110 0.000 0.773 19 P CB 0.683 32.480 31.700 0.162 0.000 0.837 20 D N 0.796 121.250 120.400 0.090 0.000 2.116 20 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 20 D C 1.854 178.192 176.300 0.063 0.000 0.998 20 D CA 1.767 55.806 54.000 0.065 0.000 0.836 20 D CB -0.897 39.921 40.800 0.030 0.000 0.951 20 D HN 0.305 nan 8.370 nan 0.000 0.449 21 V N -0.884 119.044 119.914 0.024 0.000 2.439 21 V HA -0.282 3.838 4.120 -0.000 0.000 0.253 21 V C 2.009 178.031 176.094 -0.120 0.000 1.074 21 V CA 1.466 63.716 62.300 -0.084 0.000 1.076 21 V CB -1.426 30.280 31.823 -0.194 0.000 0.664 21 V HN 0.010 nan 8.190 nan 0.000 0.461 22 F N 1.068 120.984 119.950 -0.057 0.000 2.773 22 F HA 0.117 4.644 4.527 -0.000 0.000 0.299 22 F C 2.196 177.972 175.800 -0.041 0.000 1.204 22 F CA 1.252 59.215 58.000 -0.062 0.000 1.454 22 F CB -0.455 38.483 39.000 -0.104 0.000 1.117 22 F HN 0.293 nan 8.300 nan 0.000 0.590 23 E N -1.311 118.948 120.200 0.097 0.000 2.511 23 E HA 0.059 4.409 4.350 -0.000 0.000 0.209 23 E C 0.446 177.059 176.600 0.022 0.000 0.986 23 E CA -0.036 56.398 56.400 0.057 0.000 0.974 23 E CB 0.360 30.087 29.700 0.045 0.000 1.030 23 E HN 0.038 nan 8.360 nan 0.000 0.490 24 T N 4.858 119.411 114.554 -0.003 0.000 2.822 24 T HA 0.011 4.361 4.350 -0.000 0.000 0.288 24 T C -2.278 172.418 174.700 -0.008 0.000 0.991 24 T CA -0.745 61.345 62.100 -0.018 0.000 1.176 24 T CB 0.305 69.144 68.868 -0.048 0.000 0.951 24 T HN 0.058 nan 8.240 nan 0.000 0.526 25 P HA 0.027 nan 4.420 nan 0.000 0.261 25 P C -0.194 177.106 177.300 0.000 0.000 1.183 25 P CA -0.197 62.905 63.100 0.003 0.000 0.761 25 P CB 0.298 32.000 31.700 0.002 0.000 0.785 26 V N 5.556 125.474 119.914 0.006 0.000 2.458 26 V HA -0.028 4.092 4.120 -0.000 0.000 0.287 26 V C 1.328 177.425 176.094 0.005 0.000 1.009 26 V CA 0.665 62.969 62.300 0.007 0.000 1.091 26 V CB -0.610 31.223 31.823 0.016 0.000 0.960 26 V HN 0.492 nan 8.190 nan 0.000 0.476 27 R N 3.787 124.287 120.500 0.001 0.000 2.505 27 R HA 0.249 4.589 4.340 -0.000 0.000 0.284 27 R C 1.409 177.710 176.300 0.002 0.000 1.324 27 R CA 0.412 56.513 56.100 0.001 0.000 1.432 27 R CB 0.510 30.808 30.300 -0.003 0.000 1.107 27 R HN 0.823 nan 8.270 nan 0.000 0.587 28 S N 1.036 116.739 115.700 0.006 0.000 2.440 28 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 28 S C 1.272 175.875 174.600 0.005 0.000 1.010 28 S CA 1.395 59.599 58.200 0.007 0.000 0.972 28 S CB -0.184 63.023 63.200 0.011 0.000 0.774 28 S HN 0.694 nan 8.310 nan 0.000 0.501 29 D N 2.043 122.445 120.400 0.004 0.000 2.123 29 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 29 D C 2.092 178.393 176.300 0.001 0.000 0.976 29 D CA 0.757 54.759 54.000 0.003 0.000 0.831 29 D CB -0.624 40.178 40.800 0.002 0.000 0.974 29 D HN 0.483 nan 8.370 nan 0.000 0.469 30 L N 0.241 121.464 121.223 -0.000 0.000 2.109 30 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 30 L C 2.830 179.699 176.870 -0.002 0.000 1.086 30 L CA 0.564 55.403 54.840 -0.002 0.000 0.760 30 L CB -0.299 41.757 42.059 -0.004 0.000 0.910 30 L HN -0.047 nan 8.230 nan 0.000 0.437 31 I N 0.053 120.622 120.570 -0.001 0.000 2.179 31 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 31 I C 2.647 178.765 176.117 0.002 0.000 1.088 31 I CA 1.498 62.798 61.300 -0.000 0.000 1.357 31 I CB -0.865 37.137 38.000 0.002 0.000 1.051 31 I HN 0.264 nan 8.210 nan 0.000 0.409 32 G N 0.720 109.522 108.800 0.004 0.000 2.442 32 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 32 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 32 G C 1.719 176.622 174.900 0.004 0.000 1.141 32 G CA 0.816 45.918 45.100 0.004 0.000 0.763 32 G HN 0.324 nan 8.290 nan 0.000 0.554 33 K N 0.469 120.871 120.400 0.002 0.000 2.097 33 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 33 K C 2.755 179.356 176.600 0.002 0.000 1.050 33 K CA 1.119 57.407 56.287 0.002 0.000 0.938 33 K CB -0.258 32.243 32.500 0.001 0.000 0.718 33 K HN 0.204 nan 8.250 nan 0.000 0.442 34 A N 0.479 123.299 122.820 0.001 0.000 1.969 34 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 34 A C 2.142 179.728 177.584 0.002 0.000 1.169 34 A CA 1.290 53.328 52.037 0.001 0.000 0.635 34 A CB -0.359 18.640 19.000 -0.002 0.000 0.810 34 A HN 0.164 nan 8.150 nan 0.000 0.445 35 V N -0.395 119.521 119.914 0.003 0.000 2.323 35 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 35 V C 2.541 178.638 176.094 0.006 0.000 1.041 35 V CA 1.986 64.289 62.300 0.005 0.000 1.025 35 V CB -0.774 31.052 31.823 0.006 0.000 0.656 35 V HN 0.539 nan 8.190 nan 0.000 0.451 36 R N -0.034 120.470 120.500 0.006 0.000 2.113 36 R HA -0.247 4.093 4.340 -0.000 0.000 0.244 36 R C 2.351 178.655 176.300 0.008 0.000 1.142 36 R CA 1.894 57.998 56.100 0.007 0.000 0.953 36 R CB -0.532 29.772 30.300 0.006 0.000 0.860 36 R HN 0.549 nan 8.270 nan 0.000 0.438 37 A N 0.313 123.137 122.820 0.006 0.000 1.898 37 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 37 A C 2.288 179.877 177.584 0.008 0.000 1.181 37 A CA 1.590 53.631 52.037 0.007 0.000 0.620 37 A CB -0.638 18.365 19.000 0.005 0.000 0.819 37 A HN 0.476 nan 8.150 nan 0.000 0.442 38 A N -0.789 122.035 122.820 0.007 0.000 1.933 38 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 38 A C 2.119 179.709 177.584 0.010 0.000 1.175 38 A CA 1.693 53.734 52.037 0.008 0.000 0.628 38 A CB -0.501 18.503 19.000 0.006 0.000 0.814 38 A HN 0.658 nan 8.150 nan 0.000 0.444 39 Q N -0.972 118.833 119.800 0.010 0.000 2.123 39 Q HA 0.014 4.354 4.340 -0.000 0.000 0.199 39 Q C 2.414 178.422 176.000 0.014 0.000 0.966 39 Q CA 1.062 56.871 55.803 0.011 0.000 0.845 39 Q CB -0.275 28.469 28.738 0.010 0.000 0.907 39 Q HN 0.688 nan 8.270 nan 0.000 0.439 40 A N 1.534 124.363 122.820 0.015 0.000 1.872 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 40 A C 1.677 179.273 177.584 0.021 0.000 1.187 40 A CA 1.191 53.239 52.037 0.019 0.000 0.614 40 A CB -0.434 18.577 19.000 0.018 0.000 0.826 40 A HN 0.288 nan 8.150 nan 0.000 0.442 41 N N 0.271 118.981 118.700 0.017 0.000 2.513 41 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 41 N C 1.421 176.941 175.510 0.018 0.000 1.056 41 N CA 1.491 54.551 53.050 0.016 0.000 0.907 41 N CB -0.319 38.175 38.487 0.012 0.000 0.954 41 N HN 0.808 nan 8.380 nan 0.000 0.445 42 R N -0.525 119.986 120.500 0.018 0.000 2.362 42 R HA 0.261 4.601 4.340 -0.000 0.000 0.227 42 R C -0.027 176.286 176.300 0.021 0.000 0.905 42 R CA -0.335 55.776 56.100 0.018 0.000 1.067 42 R CB 0.218 30.527 30.300 0.014 0.000 1.078 42 R HN -0.253 nan 8.270 nan 0.000 0.516 43 K N 2.335 122.752 120.400 0.028 0.000 2.350 43 K HA 0.105 4.425 4.320 -0.000 0.000 0.279 43 K C -0.373 176.259 176.600 0.054 0.000 1.027 43 K CA 0.133 56.443 56.287 0.037 0.000 0.969 43 K CB 0.941 33.470 32.500 0.049 0.000 0.954 43 K HN 0.211 nan 8.250 nan 0.000 0.474 44 Q N 1.453 121.288 119.800 0.059 0.000 2.259 44 Q HA 0.172 4.512 4.340 -0.000 0.000 0.246 44 Q C -0.617 175.476 176.000 0.155 0.000 0.920 44 Q CA -0.771 55.079 55.803 0.078 0.000 0.895 44 Q CB 1.048 29.819 28.738 0.055 0.000 1.220 44 Q HN 0.461 nan 8.270 nan 0.000 0.439 45 D N 1.354 121.832 120.400 0.131 0.000 2.382 45 D HA 0.187 4.827 4.640 -0.000 0.000 0.245 45 D C -0.708 175.726 176.300 0.224 0.000 1.120 45 D CA 0.554 54.636 54.000 0.137 0.000 0.890 45 D CB 0.441 41.272 40.800 0.051 0.000 1.201 45 D HN 0.386 nan 8.370 nan 0.000 0.433 46 Y N -1.262 119.041 120.300 0.005 0.000 2.829 46 Y HA 0.747 5.297 4.550 -0.000 0.000 0.322 46 Y C -0.248 175.655 175.900 0.005 0.000 1.357 46 Y CA -1.216 56.887 58.100 0.005 0.000 1.081 46 Y CB 1.400 39.863 38.460 0.006 0.000 1.339 46 Y HN 0.520 nan 8.280 nan 0.000 0.469 47 G N 0.531 109.375 108.800 0.074 0.000 2.322 47 G HA2 0.420 4.380 3.960 -0.000 0.000 0.289 47 G HA3 0.420 4.380 3.960 -0.000 0.000 0.289 47 G C -1.185 173.738 174.900 0.037 0.000 1.687 47 G CA -0.583 44.484 45.100 -0.055 0.000 0.944 47 G HN 1.231 nan 8.290 nan 0.000 0.718 48 S N 0.830 116.547 115.700 0.029 0.000 2.587 48 S HA 0.411 4.881 4.470 -0.000 0.000 0.260 48 S C 0.305 174.916 174.600 0.017 0.000 1.353 48 S CA -0.086 58.135 58.200 0.034 0.000 0.995 48 S CB 1.308 64.524 63.200 0.026 0.000 0.912 48 S HN 0.817 nan 8.310 nan 0.000 0.568 49 D N 0.890 121.307 120.400 0.029 0.000 2.450 49 D HA -0.002 4.638 4.640 -0.000 0.000 0.247 49 D C 1.240 177.546 176.300 0.009 0.000 1.162 49 D CA 0.009 54.031 54.000 0.037 0.000 0.879 49 D CB 0.585 41.421 40.800 0.060 0.000 1.163 49 D HN 0.574 nan 8.370 nan 0.000 0.472 50 E N 3.379 123.567 120.200 -0.020 0.000 2.114 50 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 50 E C 1.088 177.533 176.600 -0.257 0.000 1.008 50 E CA 1.397 57.705 56.400 -0.153 0.000 0.810 50 E CB -0.239 29.330 29.700 -0.218 0.000 0.739 50 E HN 0.698 nan 8.360 nan 0.000 0.456 51 Y N 0.199 120.496 120.300 -0.005 0.000 2.468 51 Y HA 0.312 4.862 4.550 -0.000 0.000 0.268 51 Y C 0.836 176.733 175.900 -0.006 0.000 1.177 51 Y CA -0.224 57.872 58.100 -0.006 0.000 1.265 51 Y CB 0.380 38.836 38.460 -0.005 0.000 1.103 51 Y HN -0.125 nan 8.280 nan 0.000 0.522 52 A N 0.576 123.454 122.820 0.097 0.000 2.537 52 A HA 0.373 4.693 4.320 -0.000 0.000 0.260 52 A C 1.572 179.184 177.584 0.046 0.000 1.082 52 A CA 1.062 53.139 52.037 0.065 0.000 0.765 52 A CB -0.955 18.068 19.000 0.039 0.000 1.019 52 A HN 0.891 nan 8.150 nan 0.000 0.507 53 G N 1.373 110.203 108.800 0.050 0.000 2.195 53 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 53 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 53 G C 0.557 175.483 174.900 0.043 0.000 0.984 53 G CA 0.449 45.569 45.100 0.034 0.000 0.633 53 G HN 0.851 nan 8.290 nan 0.000 0.525 54 L N -0.287 120.985 121.223 0.081 0.000 2.640 54 L HA 0.339 4.679 4.340 -0.000 0.000 0.230 54 L C 1.574 178.506 176.870 0.104 0.000 1.123 54 L CA -0.233 54.670 54.840 0.106 0.000 0.900 54 L CB 0.302 42.467 42.059 0.175 0.000 1.146 54 L HN 0.048 nan 8.230 nan 0.000 0.484 55 R N 0.663 121.208 120.500 0.076 0.000 3.710 55 R HA 0.210 4.550 4.340 -0.000 0.000 0.201 55 R C -0.241 176.065 176.300 0.011 0.000 1.641 55 R CA 0.165 56.281 56.100 0.026 0.000 1.390 55 R CB 0.003 30.308 30.300 0.009 0.000 1.341 55 R HN -0.086 nan 8.270 nan 0.000 0.728 56 T N -0.051 114.509 114.554 0.010 0.000 3.003 56 T HA 0.231 4.581 4.350 -0.000 0.000 0.354 56 T C -2.404 172.291 174.700 -0.008 0.000 1.651 56 T CA -1.145 60.955 62.100 -0.001 0.000 1.103 56 T CB 1.477 70.346 68.868 0.003 0.000 1.450 56 T HN 0.200 nan 8.240 nan 0.000 0.484 57 P HA 0.378 nan 4.420 nan 0.000 0.261 57 P C 0.474 177.746 177.300 -0.046 0.000 1.268 57 P CA -0.075 63.007 63.100 -0.030 0.000 0.833 57 P CB -0.279 31.401 31.700 -0.034 0.000 1.231 58 A N 1.010 123.804 122.820 -0.042 0.000 2.630 58 A HA -0.099 4.221 4.320 -0.000 0.000 0.231 58 A C 0.301 177.831 177.584 -0.090 0.000 1.023 58 A CA 0.897 52.897 52.037 -0.061 0.000 0.773 58 A CB -0.300 18.680 19.000 -0.033 0.000 0.923 58 A HN 0.330 nan 8.150 nan 0.000 0.497 59 E N 0.311 120.417 120.200 -0.156 0.000 2.393 59 E HA 0.460 4.810 4.350 -0.000 0.000 0.273 59 E C -0.944 175.504 176.600 -0.253 0.000 0.918 59 E CA -0.699 55.588 56.400 -0.188 0.000 0.773 59 E CB 2.090 31.656 29.700 -0.224 0.000 1.275 59 E HN 0.635 nan 8.360 nan 0.000 0.451 60 S N 0.915 116.506 115.700 -0.180 0.000 2.499 60 S HA 0.225 4.695 4.470 -0.000 0.000 0.279 60 S C 0.306 174.802 174.600 -0.173 0.000 1.219 60 S CA -0.444 57.686 58.200 -0.116 0.000 1.062 60 S CB 0.142 63.324 63.200 -0.030 0.000 0.978 60 S HN 0.468 nan 8.310 nan 0.000 0.489 61 F N 4.147 124.067 119.950 -0.050 0.000 2.502 61 F HA 0.224 4.751 4.527 -0.000 0.000 0.298 61 F C 1.949 177.669 175.800 -0.133 0.000 1.111 61 F CA 0.887 58.848 58.000 -0.065 0.000 1.445 61 F CB -0.664 38.316 39.000 -0.033 0.000 1.081 61 F HN 0.990 nan 8.300 nan 0.000 0.558 62 G N -0.158 108.586 108.800 -0.093 0.000 2.632 62 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.224 62 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.224 62 G C -0.061 174.654 174.900 -0.309 0.000 1.341 62 G CA -0.532 44.290 45.100 -0.462 0.000 0.880 62 G HN 0.216 nan 8.290 nan 0.000 0.566 63 S N -0.046 115.530 115.700 -0.206 0.000 2.600 63 S HA 0.552 5.022 4.470 -0.000 0.000 0.265 63 S C 1.483 176.115 174.600 0.053 0.000 1.325 63 S CA 1.474 59.735 58.200 0.101 0.000 1.002 63 S CB 1.079 64.367 63.200 0.147 0.000 0.921 63 S HN 2.598 nan 8.310 nan 0.000 0.554 64 G N 0.931 109.766 108.800 0.059 0.000 2.380 64 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.197 64 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.197 64 G C 0.334 175.232 174.900 -0.003 0.000 1.001 64 G CA -0.028 45.087 45.100 0.024 0.000 0.668 64 G HN 0.720 nan 8.290 nan 0.000 0.483 65 R N 0.376 120.869 120.500 -0.012 0.000 2.659 65 R HA 0.527 4.867 4.340 -0.000 0.000 0.418 65 R C 1.247 177.528 176.300 -0.032 0.000 1.076 65 R CA 0.411 56.479 56.100 -0.054 0.000 1.093 65 R CB 0.303 30.516 30.300 -0.145 0.000 1.400 65 R HN 1.460 nan 8.270 nan 0.000 0.583 66 G N 1.351 110.153 108.800 0.004 0.000 2.305 66 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.287 66 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.287 66 G C -0.324 174.583 174.900 0.012 0.000 1.036 66 G CA 0.706 45.811 45.100 0.008 0.000 0.887 66 G HN 0.531 nan 8.290 nan 0.000 0.505 67 Q N -0.970 118.853 119.800 0.039 0.000 2.387 67 Q HA 0.755 5.095 4.340 -0.000 0.000 0.273 67 Q C 0.347 176.412 176.000 0.109 0.000 1.089 67 Q CA -0.136 55.699 55.803 0.053 0.000 0.824 67 Q CB 1.715 30.474 28.738 0.036 0.000 1.367 67 Q HN 0.901 nan 8.270 nan 0.000 0.443 68 A N 1.391 124.261 122.820 0.083 0.000 2.407 68 A HA 0.159 4.479 4.320 -0.000 0.000 0.248 68 A C -0.850 176.855 177.584 0.202 0.000 1.082 68 A CA -0.020 52.062 52.037 0.074 0.000 0.785 68 A CB 0.001 19.020 19.000 0.031 0.000 1.020 68 A HN 0.879 nan 8.150 nan 0.000 0.489 69 H N 0.931 120.030 119.070 0.048 0.000 3.392 69 H HA 0.310 4.866 4.556 -0.000 0.000 0.253 69 H C -0.715 174.642 175.328 0.047 0.000 1.682 69 H CA -0.411 55.671 56.048 0.057 0.000 1.535 69 H CB -0.288 29.498 29.762 0.039 0.000 1.823 69 H HN 0.275 nan 8.280 nan 0.000 0.576 70 V N 4.000 124.018 119.914 0.173 0.000 2.604 70 V HA 0.212 4.332 4.120 -0.000 0.000 0.305 70 V C -2.118 174.026 176.094 0.084 0.000 1.043 70 V CA -2.366 59.997 62.300 0.105 0.000 0.888 70 V CB 2.151 34.026 31.823 0.086 0.000 0.995 70 V HN 0.459 nan 8.190 nan 0.000 0.429 71 P HA 0.293 nan 4.420 nan 0.000 0.267 71 P C -0.779 176.529 177.300 0.013 0.000 1.205 71 P CA 0.081 63.178 63.100 -0.005 0.000 0.765 71 P CB 0.457 32.149 31.700 -0.013 0.000 0.828 72 K N 2.143 122.537 120.400 -0.010 0.000 2.444 72 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 72 K C -1.423 175.171 176.600 -0.009 0.000 0.993 72 K CA -0.936 55.377 56.287 0.043 0.000 0.847 72 K CB 1.911 34.518 32.500 0.178 0.000 1.340 72 K HN 0.193 nan 8.250 nan 0.000 0.446 73 L N 1.635 122.874 121.223 0.027 0.000 2.505 73 L HA 0.318 4.658 4.340 -0.000 0.000 0.266 73 L C -1.440 175.456 176.870 0.043 0.000 0.954 73 L CA 0.055 54.901 54.840 0.010 0.000 0.852 73 L CB 1.757 43.812 42.059 -0.007 0.000 1.282 73 L HN 0.675 nan 8.230 nan 0.000 0.403 74 D N 4.164 124.597 120.400 0.056 0.000 2.772 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.233 74 D C 1.079 177.424 176.300 0.076 0.000 1.143 74 D CA 1.775 55.812 54.000 0.060 0.000 0.700 74 D CB -1.082 39.739 40.800 0.036 0.000 1.076 74 D HN 1.285 nan 8.370 nan 0.000 0.430 75 G N -0.192 108.682 108.800 0.123 0.000 2.187 75 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.261 75 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.261 75 G C 0.329 175.281 174.900 0.087 0.000 1.000 75 G CA 0.765 45.937 45.100 0.121 0.000 0.718 75 G HN 0.623 nan 8.290 nan 0.000 0.519 76 R N 0.084 120.630 120.500 0.078 0.000 2.480 76 R HA 0.701 5.041 4.340 -0.000 0.000 0.306 76 R C 0.649 176.983 176.300 0.057 0.000 0.958 76 R CA 0.085 56.218 56.100 0.055 0.000 0.861 76 R CB 1.015 31.338 30.300 0.039 0.000 1.171 76 R HN 0.596 nan 8.270 nan 0.000 0.445 77 A N 3.584 126.436 122.820 0.053 0.000 2.406 77 A HA 0.482 4.802 4.320 -0.000 0.000 0.243 77 A C -0.211 177.392 177.584 0.031 0.000 1.082 77 A CA 0.168 52.235 52.037 0.049 0.000 0.786 77 A CB 0.468 19.495 19.000 0.046 0.000 1.029 77 A HN 0.846 nan 8.150 nan 0.000 0.495 78 R N -1.172 119.342 120.500 0.024 0.000 2.741 78 R HA 0.498 4.838 4.340 -0.000 0.000 0.274 78 R C 0.702 177.008 176.300 0.010 0.000 1.029 78 R CA -0.218 55.891 56.100 0.015 0.000 0.880 78 R CB 1.031 31.338 30.300 0.012 0.000 1.264 78 R HN 1.000 nan 8.270 nan 0.000 0.465 79 R N -0.460 120.045 120.500 0.009 0.000 1.207 79 R HA -0.226 4.114 4.340 -0.000 0.000 0.017 79 R C -0.041 176.257 176.300 -0.003 0.000 0.961 79 R CA 2.024 58.127 56.100 0.005 0.000 1.977 79 R CB -1.970 28.333 30.300 0.004 0.000 0.138 79 R HN 0.453 nan 8.270 nan 0.000 0.729 80 V N 0.159 120.071 119.914 -0.003 0.000 2.843 80 V HA 0.014 4.134 4.120 -0.000 0.000 0.305 80 V C -1.533 174.553 176.094 -0.013 0.000 1.120 80 V CA 0.184 62.478 62.300 -0.009 0.000 1.254 80 V CB 0.479 32.302 31.823 0.001 0.000 0.901 80 V HN 0.386 nan 8.190 nan 0.000 0.503 81 P HA -0.169 nan 4.420 nan 0.000 0.218 81 P C 1.495 178.787 177.300 -0.014 0.000 1.146 81 P CA 1.720 64.802 63.100 -0.030 0.000 0.813 81 P CB -0.039 31.629 31.700 -0.054 0.000 0.778 82 Q N -1.000 118.796 119.800 -0.007 0.000 2.403 82 Q HA 0.165 4.505 4.340 -0.000 0.000 0.203 82 Q C 0.236 176.239 176.000 0.006 0.000 0.932 82 Q CA 0.140 55.944 55.803 0.001 0.000 0.945 82 Q CB -0.063 28.677 28.738 0.003 0.000 1.045 82 Q HN 0.026 nan 8.270 nan 0.000 0.511 83 A N 0.999 123.823 122.820 0.006 0.000 2.305 83 A HA 0.525 4.845 4.320 -0.000 0.000 0.322 83 A C -0.179 177.411 177.584 0.010 0.000 1.187 83 A CA -0.648 51.395 52.037 0.011 0.000 0.825 83 A CB 1.306 20.315 19.000 0.015 0.000 1.164 83 A HN 0.125 nan 8.150 nan 0.000 0.498 84 V N 4.198 124.119 119.914 0.012 0.000 2.540 84 V HA 0.120 4.240 4.120 -0.000 0.000 0.297 84 V C 0.541 176.643 176.094 0.012 0.000 1.024 84 V CA 0.577 62.884 62.300 0.012 0.000 1.105 84 V CB 0.142 31.972 31.823 0.012 0.000 0.938 84 V HN 1.033 nan 8.190 nan 0.000 0.482 85 K N 1.304 121.711 120.400 0.011 0.000 3.533 85 K HA -0.125 4.195 4.320 -0.000 0.000 0.289 85 K C 0.595 177.202 176.600 0.012 0.000 1.317 85 K CA 1.088 57.383 56.287 0.013 0.000 0.967 85 K CB -1.897 30.612 32.500 0.014 0.000 1.323 85 K HN 1.007 nan 8.250 nan 0.000 0.477 86 G N 1.260 110.065 108.800 0.008 0.000 2.621 86 G HA2 0.390 4.350 3.960 -0.000 0.000 0.271 86 G HA3 0.390 4.350 3.960 -0.000 0.000 0.271 86 G C 0.236 175.135 174.900 -0.001 0.000 1.236 86 G CA -0.231 44.871 45.100 0.004 0.000 0.958 86 G HN 0.326 nan 8.290 nan 0.000 0.512 87 R N -1.341 119.153 120.500 -0.010 0.000 2.679 87 R HA 0.430 4.770 4.340 -0.000 0.000 0.269 87 R C -0.002 176.279 176.300 -0.032 0.000 1.076 87 R CA -0.271 55.817 56.100 -0.021 0.000 1.160 87 R CB 0.537 30.816 30.300 -0.035 0.000 1.054 87 R HN 0.290 nan 8.270 nan 0.000 0.507 88 S N 0.820 116.500 115.700 -0.034 0.000 2.416 88 S HA 0.278 4.748 4.470 -0.000 0.000 0.287 88 S C 1.279 175.832 174.600 -0.079 0.000 1.139 88 S CA -0.049 58.130 58.200 -0.035 0.000 1.058 88 S CB 0.850 64.043 63.200 -0.011 0.000 0.967 88 S HN 0.720 nan 8.310 nan 0.000 0.495 89 A N 4.794 127.544 122.820 -0.117 0.000 1.884 89 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 89 A C 0.871 178.180 177.584 -0.458 0.000 1.197 89 A CA 1.534 53.402 52.037 -0.282 0.000 0.637 89 A CB -0.440 18.395 19.000 -0.274 0.000 0.827 89 A HN 0.916 nan 8.150 nan 0.000 0.450 90 H N -1.068 117.992 119.070 -0.017 0.000 2.538 90 H HA 0.326 4.882 4.556 -0.000 0.000 0.239 90 H C -2.650 172.664 175.328 -0.023 0.000 1.401 90 H CA -1.625 54.409 56.048 -0.023 0.000 1.499 90 H CB 0.417 30.168 29.762 -0.019 0.000 1.624 90 H HN 0.470 nan 8.280 nan 0.000 0.524 91 P HA 0.354 nan 4.420 nan 0.000 0.284 91 P C -2.747 174.545 177.300 -0.013 0.000 1.292 91 P CA -1.814 61.300 63.100 0.022 0.000 0.800 91 P CB 0.781 32.481 31.700 0.000 0.000 1.188 92 P HA 0.238 nan 4.420 nan 0.000 0.268 92 P C -0.649 176.528 177.300 -0.206 0.000 1.205 92 P CA 0.298 63.288 63.100 -0.184 0.000 0.771 92 P CB 0.320 31.900 31.700 -0.201 0.000 0.858 93 K N 1.238 121.484 120.400 -0.257 0.000 2.443 93 K HA 0.280 4.600 4.320 -0.000 0.000 0.252 93 K C 0.927 177.411 176.600 -0.193 0.000 0.933 93 K CA -0.573 55.608 56.287 -0.177 0.000 0.792 93 K CB 1.426 33.861 32.500 -0.109 0.000 1.185 93 K HN 0.186 nan 8.250 nan 0.000 0.425 94 T N 1.860 116.335 114.554 -0.131 0.000 2.699 94 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 94 T C 0.991 175.649 174.700 -0.070 0.000 1.036 94 T CA 1.849 63.896 62.100 -0.088 0.000 1.147 94 T CB -0.054 68.791 68.868 -0.039 0.000 0.862 94 T HN 0.563 nan 8.240 nan 0.000 0.446 95 E N 1.083 121.245 120.200 -0.063 0.000 2.265 95 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 95 E C 0.998 177.569 176.600 -0.049 0.000 0.996 95 E CA 0.492 56.864 56.400 -0.046 0.000 0.832 95 E CB -0.120 29.556 29.700 -0.041 0.000 0.756 95 E HN 0.442 nan 8.360 nan 0.000 0.491 96 K N 1.899 122.257 120.400 -0.071 0.000 2.448 96 K HA -0.059 4.261 4.320 -0.000 0.000 0.278 96 K C -0.457 176.117 176.600 -0.043 0.000 1.009 96 K CA -0.133 56.116 56.287 -0.064 0.000 0.995 96 K CB 0.455 32.899 32.500 -0.094 0.000 0.917 96 K HN -0.149 nan 8.250 nan 0.000 0.481 97 D N 3.951 124.334 120.400 -0.027 0.000 2.339 97 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 97 D C -0.129 176.167 176.300 -0.006 0.000 1.183 97 D CA -0.049 53.944 54.000 -0.013 0.000 0.859 97 D CB 0.617 41.411 40.800 -0.010 0.000 1.067 97 D HN 0.498 nan 8.370 nan 0.000 0.484 98 R N 1.667 122.170 120.500 0.005 0.000 2.466 98 R HA 0.139 4.479 4.340 -0.000 0.000 0.279 98 R C 0.518 176.831 176.300 0.022 0.000 0.976 98 R CA -0.354 55.758 56.100 0.020 0.000 1.081 98 R CB 0.343 30.670 30.300 0.045 0.000 1.215 98 R HN 0.339 nan 8.270 nan 0.000 0.546 99 S N 0.024 115.732 115.700 0.014 0.000 2.608 99 S HA 0.559 5.029 4.470 -0.000 0.000 0.291 99 S C -0.153 174.453 174.600 0.009 0.000 1.146 99 S CA -0.796 57.412 58.200 0.013 0.000 1.043 99 S CB 1.416 64.622 63.200 0.010 0.000 1.037 99 S HN 0.082 nan 8.310 nan 0.000 0.520 100 L N 1.811 123.039 121.223 0.009 0.000 2.362 100 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 100 L C -0.661 176.212 176.870 0.005 0.000 0.998 100 L CA -0.874 53.970 54.840 0.006 0.000 0.820 100 L CB 1.820 43.883 42.059 0.007 0.000 1.270 100 L HN 0.641 nan 8.230 nan 0.000 0.415 101 D N 1.996 122.398 120.400 0.003 0.000 2.348 101 D HA 0.704 5.344 4.640 -0.000 0.000 0.249 101 D C -1.036 175.265 176.300 0.002 0.000 1.110 101 D CA 0.038 54.039 54.000 0.002 0.000 0.967 101 D CB 1.640 42.441 40.800 0.001 0.000 1.139 101 D HN 0.108 nan 8.370 nan 0.000 0.466 102 L N 1.716 122.940 121.223 0.001 0.000 2.676 102 L HA 0.288 4.628 4.340 -0.000 0.000 0.262 102 L C -1.634 175.236 176.870 -0.000 0.000 0.932 102 L CA -0.633 54.207 54.840 0.000 0.000 0.932 102 L CB 1.491 43.550 42.059 0.001 0.000 1.355 102 L HN 0.206 nan 8.230 nan 0.000 0.421 103 N N 3.245 121.945 118.700 -0.001 0.000 2.412 103 N HA 0.044 4.784 4.740 -0.000 0.000 0.258 103 N C 0.629 176.138 175.510 -0.002 0.000 1.236 103 N CA 0.016 53.065 53.050 -0.001 0.000 0.882 103 N CB 0.699 39.185 38.487 -0.002 0.000 1.066 103 N HN 0.576 nan 8.380 nan 0.000 0.465 104 D N 2.269 122.668 120.400 -0.002 0.000 2.133 104 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 104 D C 1.262 177.560 176.300 -0.004 0.000 0.997 104 D CA 1.488 55.487 54.000 -0.002 0.000 0.840 104 D CB 0.223 41.022 40.800 -0.002 0.000 0.947 104 D HN 0.524 nan 8.370 nan 0.000 0.452 105 K N 0.528 120.925 120.400 -0.004 0.000 2.032 105 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 105 K C 2.158 178.754 176.600 -0.007 0.000 1.048 105 K CA 0.939 57.223 56.287 -0.005 0.000 0.927 105 K CB -0.089 32.408 32.500 -0.005 0.000 0.712 105 K HN 0.147 nan 8.250 nan 0.000 0.441 106 E N 0.520 120.717 120.200 -0.005 0.000 2.106 106 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 106 E C 2.154 178.750 176.600 -0.007 0.000 0.984 106 E CA 0.836 57.233 56.400 -0.006 0.000 0.806 106 E CB 0.168 29.865 29.700 -0.004 0.000 0.750 106 E HN 0.149 nan 8.360 nan 0.000 0.458 107 R N 0.220 120.716 120.500 -0.006 0.000 2.073 107 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 107 R C 2.242 178.536 176.300 -0.010 0.000 1.120 107 R CA 1.368 57.464 56.100 -0.006 0.000 0.967 107 R CB 0.050 30.348 30.300 -0.004 0.000 0.862 107 R HN 0.205 nan 8.270 nan 0.000 0.436 108 Q N 0.329 120.123 119.800 -0.011 0.000 2.124 108 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 108 Q C 2.090 178.077 176.000 -0.021 0.000 0.977 108 Q CA 1.231 57.025 55.803 -0.015 0.000 0.850 108 Q CB -0.143 28.588 28.738 -0.013 0.000 0.901 108 Q HN 0.215 nan 8.270 nan 0.000 0.429 109 L N 0.839 122.051 121.223 -0.018 0.000 2.046 109 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 109 L C 2.148 179.003 176.870 -0.024 0.000 1.077 109 L CA 2.160 56.987 54.840 -0.021 0.000 0.747 109 L CB -0.945 41.105 42.059 -0.015 0.000 0.896 109 L HN 0.126 nan 8.230 nan 0.000 0.432 110 A N -1.320 121.489 122.820 -0.019 0.000 1.972 110 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 110 A C 2.265 179.834 177.584 -0.025 0.000 1.169 110 A CA 1.781 53.807 52.037 -0.018 0.000 0.635 110 A CB -0.973 18.020 19.000 -0.011 0.000 0.810 110 A HN 0.321 nan 8.150 nan 0.000 0.446 111 V N -0.120 119.777 119.914 -0.028 0.000 2.307 111 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 111 V C 2.630 178.685 176.094 -0.064 0.000 1.045 111 V CA 2.290 64.569 62.300 -0.036 0.000 1.024 111 V CB -0.790 31.015 31.823 -0.030 0.000 0.651 111 V HN 0.541 nan 8.190 nan 0.000 0.449 112 R N -0.177 120.281 120.500 -0.070 0.000 2.081 112 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 112 R C 2.668 178.901 176.300 -0.111 0.000 1.131 112 R CA 1.617 57.652 56.100 -0.108 0.000 0.960 112 R CB -0.587 29.664 30.300 -0.082 0.000 0.856 112 R HN 0.440 nan 8.270 nan 0.000 0.436 113 S N 0.149 115.809 115.700 -0.066 0.000 2.383 113 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 113 S C 1.974 176.547 174.600 -0.044 0.000 1.026 113 S CA 1.117 59.288 58.200 -0.048 0.000 0.981 113 S CB -0.090 63.094 63.200 -0.026 0.000 0.818 113 S HN 0.452 nan 8.310 nan 0.000 0.472 114 A N 1.019 123.814 122.820 -0.042 0.000 1.968 114 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 114 A C 2.016 179.579 177.584 -0.034 0.000 1.169 114 A CA 0.989 53.012 52.037 -0.023 0.000 0.638 114 A CB -0.621 18.370 19.000 -0.015 0.000 0.812 114 A HN 0.496 nan 8.150 nan 0.000 0.446 115 L N -0.138 121.023 121.223 -0.104 0.000 1.994 115 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 115 L C 2.889 179.634 176.870 -0.208 0.000 1.071 115 L CA 2.072 56.785 54.840 -0.211 0.000 0.745 115 L CB -1.230 40.562 42.059 -0.446 0.000 0.892 115 L HN 0.390 nan 8.230 nan 0.000 0.431 116 A N -0.831 121.877 122.820 -0.187 0.000 1.908 116 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 116 A C 2.393 180.019 177.584 0.071 0.000 1.181 116 A CA 1.930 53.950 52.037 -0.028 0.000 0.627 116 A CB -1.049 17.932 19.000 -0.031 0.000 0.818 116 A HN 0.484 nan 8.150 nan 0.000 0.445 117 A N -1.322 121.522 122.820 0.039 0.000 2.076 117 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 117 A C 2.149 179.781 177.584 0.080 0.000 1.160 117 A CA 2.090 54.160 52.037 0.055 0.000 0.653 117 A CB -1.092 17.932 19.000 0.040 0.000 0.801 117 A HN 0.430 nan 8.150 nan 0.000 0.455 118 T N -0.183 114.442 114.554 0.117 0.000 2.915 118 T HA 0.089 4.439 4.350 -0.000 0.000 0.269 118 T C 1.693 176.473 174.700 0.134 0.000 1.071 118 T CA 1.178 63.366 62.100 0.146 0.000 1.132 118 T CB -0.189 68.851 68.868 0.286 0.000 0.878 118 T HN 0.550 nan 8.240 nan 0.000 0.479 119 A N 0.895 123.823 122.820 0.180 0.000 2.370 119 A HA 0.170 4.490 4.320 -0.000 0.000 0.238 119 A C 0.563 178.176 177.584 0.047 0.000 1.289 119 A CA -0.128 51.959 52.037 0.084 0.000 0.885 119 A CB 0.054 19.123 19.000 0.115 0.000 0.961 119 A HN 0.242 nan 8.150 nan 0.000 0.499 120 D N 0.105 120.539 120.400 0.057 0.000 2.464 120 D HA 0.535 5.175 4.640 -0.000 0.000 0.243 120 D C 1.135 177.481 176.300 0.077 0.000 1.104 120 D CA 0.342 54.377 54.000 0.058 0.000 0.883 120 D CB 1.302 42.138 40.800 0.061 0.000 1.050 120 D HN 0.069 nan 8.370 nan 0.000 0.524 121 A N 4.012 126.888 122.820 0.094 0.000 1.958 121 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 121 A C 1.682 179.396 177.584 0.216 0.000 1.178 121 A CA 1.521 53.673 52.037 0.191 0.000 0.642 121 A CB -0.106 19.014 19.000 0.199 0.000 0.816 121 A HN 0.577 nan 8.150 nan 0.000 0.453 122 D N -0.223 120.252 120.400 0.126 0.000 2.097 122 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 122 D C 2.043 178.408 176.300 0.108 0.000 0.984 122 D CA 1.052 55.111 54.000 0.099 0.000 0.826 122 D CB -0.320 40.517 40.800 0.060 0.000 0.973 122 D HN 0.456 nan 8.370 nan 0.000 0.460 123 L N 0.773 122.055 121.223 0.098 0.000 1.989 123 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 123 L C 2.657 179.607 176.870 0.133 0.000 1.071 123 L CA 0.831 55.726 54.840 0.093 0.000 0.749 123 L CB -0.436 41.668 42.059 0.075 0.000 0.890 123 L HN -0.070 nan 8.230 nan 0.000 0.431 124 V N 0.052 120.059 119.914 0.156 0.000 2.380 124 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 124 V C 2.631 178.945 176.094 0.366 0.000 1.063 124 V CA 1.911 64.335 62.300 0.208 0.000 1.055 124 V CB -1.012 30.841 31.823 0.051 0.000 0.657 124 V HN 0.536 nan 8.190 nan 0.000 0.455 125 A N -0.470 122.557 122.820 0.346 0.000 1.930 125 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 125 A C 1.997 179.661 177.584 0.134 0.000 1.176 125 A CA 1.521 53.709 52.037 0.251 0.000 0.632 125 A CB -0.407 18.645 19.000 0.088 0.000 0.819 125 A HN 0.539 nan 8.150 nan 0.000 0.445 126 D N -0.485 119.980 120.400 0.108 0.000 2.149 126 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 126 D C 1.992 178.324 176.300 0.054 0.000 0.972 126 D CA 0.977 55.014 54.000 0.062 0.000 0.835 126 D CB -0.337 40.494 40.800 0.051 0.000 0.966 126 D HN 0.470 nan 8.370 nan 0.000 0.476 127 R N -0.021 120.530 120.500 0.084 0.000 2.200 127 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 127 R C 1.256 177.531 176.300 -0.042 0.000 1.127 127 R CA 1.556 57.683 56.100 0.045 0.000 0.989 127 R CB 0.075 30.445 30.300 0.116 0.000 0.869 127 R HN 0.317 nan 8.270 nan 0.000 0.459 128 G N -1.503 107.293 108.800 -0.007 0.000 2.336 128 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.194 128 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.194 128 G C -0.477 174.399 174.900 -0.041 0.000 0.999 128 G CA -0.007 45.057 45.100 -0.060 0.000 0.669 128 G HN 0.497 nan 8.290 nan 0.000 0.482 129 H N 1.645 120.785 119.070 0.118 0.000 2.972 129 H HA 0.431 4.987 4.556 -0.000 0.000 0.343 129 H C 0.052 175.530 175.328 0.250 0.000 1.054 129 H CA 0.667 56.816 56.048 0.169 0.000 1.412 129 H CB 0.636 30.499 29.762 0.168 0.000 1.385 129 H HN 0.085 nan 8.280 nan 0.000 0.600 130 E N 3.421 123.819 120.200 0.330 0.000 2.156 130 E HA 0.305 4.655 4.350 -0.000 0.000 0.279 130 E C -0.811 175.990 176.600 0.334 0.000 0.965 130 E CA -0.435 56.083 56.400 0.197 0.000 0.789 130 E CB 0.975 30.728 29.700 0.089 0.000 1.098 130 E HN 0.523 nan 8.360 nan 0.000 0.397 131 F N -0.827 119.135 119.950 0.019 0.000 2.769 131 F HA 0.385 4.912 4.527 -0.000 0.000 0.313 131 F C -1.081 174.719 175.800 0.000 0.000 1.146 131 F CA -0.989 57.012 58.000 0.002 0.000 0.934 131 F CB 1.352 40.340 39.000 -0.020 0.000 1.283 131 F HN 0.010 nan 8.300 nan 0.000 0.443 132 D N 2.544 122.991 120.400 0.078 0.000 2.634 132 D HA 0.241 4.881 4.640 -0.000 0.000 0.318 132 D C -0.802 175.556 176.300 0.096 0.000 1.226 132 D CA -0.072 53.918 54.000 -0.016 0.000 0.899 132 D CB 1.266 42.063 40.800 -0.005 0.000 1.025 132 D HN 0.622 nan 8.370 nan 0.000 0.501 133 R N 0.454 121.093 120.500 0.232 0.000 2.836 133 R HA 0.267 4.607 4.340 -0.000 0.000 0.269 133 R C -0.469 175.962 176.300 0.219 0.000 1.010 133 R CA -0.481 55.750 56.100 0.219 0.000 0.930 133 R CB 2.067 32.500 30.300 0.222 0.000 1.218 133 R HN -0.156 nan 8.270 nan 0.000 0.473 134 D N 0.461 120.943 120.400 0.137 0.000 2.463 134 D HA 0.041 4.681 4.640 -0.000 0.000 0.237 134 D C -0.424 175.935 176.300 0.098 0.000 1.013 134 D CA 0.594 54.662 54.000 0.113 0.000 0.910 134 D CB 0.618 41.459 40.800 0.068 0.000 1.080 134 D HN 0.468 nan 8.370 nan 0.000 0.498 135 E N 0.716 120.958 120.200 0.071 0.000 2.349 135 E HA 0.474 4.824 4.350 -0.000 0.000 0.265 135 E C -0.643 175.948 176.600 -0.014 0.000 1.064 135 E CA -0.279 56.139 56.400 0.030 0.000 0.886 135 E CB 2.531 32.259 29.700 0.046 0.000 1.036 135 E HN -0.252 nan 8.360 nan 0.000 0.413 136 V N 2.859 122.740 119.914 -0.055 0.000 2.971 136 V HA 0.218 4.338 4.120 -0.000 0.000 0.281 136 V C -2.444 173.578 176.094 -0.119 0.000 1.470 136 V CA -1.449 60.784 62.300 -0.113 0.000 0.966 136 V CB 2.386 34.123 31.823 -0.143 0.000 1.156 136 V HN 0.630 nan 8.190 nan 0.000 0.441 137 P HA 0.215 nan 4.420 nan 0.000 0.274 137 P C -0.627 176.607 177.300 -0.110 0.000 1.260 137 P CA 0.012 63.059 63.100 -0.088 0.000 0.793 137 P CB 0.861 32.607 31.700 0.077 0.000 1.048 138 V N 1.341 121.190 119.914 -0.109 0.000 2.408 138 V HA 0.117 4.237 4.120 -0.000 0.000 0.267 138 V C 0.690 176.756 176.094 -0.046 0.000 1.047 138 V CA -0.345 61.876 62.300 -0.132 0.000 0.937 138 V CB 1.005 32.686 31.823 -0.237 0.000 0.999 138 V HN 0.230 nan 8.190 nan 0.000 0.472 139 V N 6.031 125.951 119.914 0.011 0.000 2.617 139 V HA 0.641 4.761 4.120 -0.000 0.000 0.298 139 V C 0.008 176.156 176.094 0.091 0.000 1.048 139 V CA -0.344 61.983 62.300 0.045 0.000 0.964 139 V CB 1.929 33.754 31.823 0.004 0.000 1.004 139 V HN 0.620 nan 8.190 nan 0.000 0.466 140 V N 1.936 121.885 119.914 0.059 0.000 3.114 140 V HA 0.470 4.590 4.120 -0.000 0.000 0.308 140 V C -0.016 176.135 176.094 0.096 0.000 1.168 140 V CA -0.784 61.560 62.300 0.074 0.000 1.015 140 V CB 2.674 34.474 31.823 -0.039 0.000 1.050 140 V HN 0.994 nan 8.190 nan 0.000 0.433 141 S N 0.421 116.191 115.700 0.116 0.000 2.568 141 S HA 0.062 4.532 4.470 -0.000 0.000 0.282 141 S C 0.546 175.235 174.600 0.149 0.000 1.338 141 S CA -0.241 58.025 58.200 0.110 0.000 1.045 141 S CB 0.468 63.726 63.200 0.097 0.000 0.873 141 S HN 0.727 nan 8.310 nan 0.000 0.516 142 D N 1.148 121.622 120.400 0.123 0.000 2.354 142 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 142 D C 0.815 177.198 176.300 0.138 0.000 0.970 142 D CA 0.821 54.902 54.000 0.135 0.000 0.905 142 D CB -0.340 40.516 40.800 0.094 0.000 0.903 142 D HN 0.603 nan 8.370 nan 0.000 0.508 143 D N -0.343 120.134 120.400 0.128 0.000 2.309 143 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 143 D C 1.611 177.984 176.300 0.121 0.000 0.968 143 D CA 0.120 54.179 54.000 0.100 0.000 0.882 143 D CB -0.338 40.514 40.800 0.085 0.000 0.918 143 D HN 0.249 nan 8.370 nan 0.000 0.503 144 F N 1.950 121.926 119.950 0.043 0.000 2.202 144 F HA -0.138 4.389 4.527 -0.000 0.000 0.301 144 F C 1.874 177.688 175.800 0.023 0.000 1.082 144 F CA 1.210 59.235 58.000 0.042 0.000 1.313 144 F CB 0.047 39.090 39.000 0.071 0.000 1.024 144 F HN -0.105 nan 8.300 nan 0.000 0.495 145 E N -0.295 119.906 120.200 0.003 0.000 2.472 145 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 145 E C 0.946 177.458 176.600 -0.146 0.000 1.046 145 E CA 0.812 57.153 56.400 -0.097 0.000 0.871 145 E CB -0.173 29.542 29.700 0.025 0.000 0.806 145 E HN 0.555 nan 8.360 nan 0.000 0.533 146 D N -0.024 120.300 120.400 -0.127 0.000 2.360 146 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 146 D C 0.723 176.938 176.300 -0.142 0.000 1.047 146 D CA 0.054 53.992 54.000 -0.103 0.000 0.854 146 D CB 0.540 41.311 40.800 -0.048 0.000 0.936 146 D HN 0.122 nan 8.370 nan 0.000 0.514 147 L N 0.769 121.853 121.223 -0.232 0.000 2.483 147 L HA -0.004 4.336 4.340 -0.000 0.000 0.275 147 L C 1.451 178.196 176.870 -0.208 0.000 1.220 147 L CA -0.094 54.611 54.840 -0.226 0.000 0.833 147 L CB 1.214 43.067 42.059 -0.344 0.000 1.102 147 L HN -0.183 nan 8.230 nan 0.000 0.490 148 V N -0.386 119.440 119.914 -0.146 0.000 3.251 148 V HA 0.103 4.223 4.120 -0.000 0.000 0.239 148 V C 0.448 176.478 176.094 -0.106 0.000 1.332 148 V CA 0.273 62.501 62.300 -0.121 0.000 1.224 148 V CB 0.498 32.271 31.823 -0.084 0.000 1.004 148 V HN 0.589 nan 8.190 nan 0.000 0.464 149 K N 0.887 121.233 120.400 -0.090 0.000 2.143 149 K HA 0.397 4.717 4.320 -0.000 0.000 0.272 149 K C 1.013 177.566 176.600 -0.078 0.000 1.001 149 K CA -0.071 56.174 56.287 -0.071 0.000 0.915 149 K CB 1.471 33.942 32.500 -0.049 0.000 1.047 149 K HN 0.068 nan 8.250 nan 0.000 0.458 150 T N 1.799 116.314 114.554 -0.066 0.000 2.737 150 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 150 T C 1.670 176.352 174.700 -0.030 0.000 1.038 150 T CA 1.182 63.245 62.100 -0.061 0.000 1.144 150 T CB 0.082 68.924 68.868 -0.044 0.000 0.866 150 T HN 0.435 nan 8.240 nan 0.000 0.434 151 Q N 1.007 120.794 119.800 -0.022 0.000 2.173 151 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 151 Q C 2.222 178.216 176.000 -0.009 0.000 0.989 151 Q CA 1.464 57.260 55.803 -0.013 0.000 0.872 151 Q CB -0.323 28.405 28.738 -0.017 0.000 0.909 151 Q HN 0.662 nan 8.270 nan 0.000 0.420 152 E N -0.138 120.053 120.200 -0.015 0.000 2.153 152 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 152 E C 1.982 178.602 176.600 0.033 0.000 0.988 152 E CA 0.930 57.329 56.400 -0.001 0.000 0.811 152 E CB 0.167 29.857 29.700 -0.016 0.000 0.746 152 E HN 0.116 nan 8.360 nan 0.000 0.466 153 V N 0.479 120.413 119.914 0.032 0.000 3.041 153 V HA -0.148 3.972 4.120 -0.000 0.000 0.260 153 V C 2.073 178.245 176.094 0.129 0.000 1.105 153 V CA 0.755 63.124 62.300 0.114 0.000 1.125 153 V CB 0.030 31.883 31.823 0.049 0.000 0.730 153 V HN 0.117 nan 8.190 nan 0.000 0.479 154 V N -0.220 119.739 119.914 0.074 0.000 2.255 154 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 154 V C 2.557 178.652 176.094 0.002 0.000 1.038 154 V CA 2.236 64.572 62.300 0.060 0.000 1.008 154 V CB -0.671 31.143 31.823 -0.014 0.000 0.645 154 V HN 0.548 nan 8.190 nan 0.000 0.449 155 S N 0.389 116.081 115.700 -0.012 0.000 2.368 155 S HA -0.261 4.208 4.470 -0.000 0.000 0.226 155 S C 1.937 176.553 174.600 0.026 0.000 1.044 155 S CA 2.142 60.335 58.200 -0.013 0.000 1.062 155 S CB -0.608 62.592 63.200 0.000 0.000 0.931 155 S HN 0.431 nan 8.310 nan 0.000 0.440 156 L N 1.791 123.055 121.223 0.068 0.000 2.043 156 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 156 L C 1.953 178.867 176.870 0.074 0.000 1.075 156 L CA 1.683 56.577 54.840 0.090 0.000 0.752 156 L CB -0.760 41.391 42.059 0.153 0.000 0.891 156 L HN 0.318 nan 8.230 nan 0.000 0.432 157 L N -0.917 120.373 121.223 0.112 0.000 2.093 157 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 157 L C 2.467 179.401 176.870 0.107 0.000 1.085 157 L CA 1.281 56.197 54.840 0.128 0.000 0.755 157 L CB -0.566 41.641 42.059 0.247 0.000 0.904 157 L HN 0.352 nan 8.230 nan 0.000 0.435 158 E N 0.269 120.509 120.200 0.066 0.000 2.150 158 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 158 E C 2.271 178.889 176.600 0.031 0.000 0.985 158 E CA 0.996 57.417 56.400 0.036 0.000 0.814 158 E CB -0.114 29.544 29.700 -0.069 0.000 0.752 158 E HN 0.486 nan 8.360 nan 0.000 0.466 159 A N 0.913 123.748 122.820 0.024 0.000 2.014 159 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 159 A C 1.963 179.549 177.584 0.004 0.000 1.163 159 A CA 0.722 52.773 52.037 0.024 0.000 0.652 159 A CB -0.212 18.810 19.000 0.036 0.000 0.808 159 A HN 0.132 nan 8.150 nan 0.000 0.449 160 L N -0.406 120.800 121.223 -0.028 0.000 2.611 160 L HA 0.066 4.406 4.340 -0.000 0.000 0.229 160 L C -0.339 176.497 176.870 -0.057 0.000 1.137 160 L CA -0.026 54.743 54.840 -0.118 0.000 0.901 160 L CB -0.244 41.696 42.059 -0.198 0.000 1.098 160 L HN 0.305 nan 8.230 nan 0.000 0.456 161 D N -0.374 120.034 120.400 0.014 0.000 2.772 161 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 161 D C 0.759 177.114 176.300 0.092 0.000 1.143 161 D CA 0.599 54.632 54.000 0.056 0.000 0.700 161 D CB -1.229 39.600 40.800 0.048 0.000 1.076 161 D HN 0.167 nan 8.370 nan 0.000 0.430 162 V N -0.852 119.115 119.914 0.088 0.000 3.451 162 V HA -0.024 4.096 4.120 -0.000 0.000 0.288 162 V C 1.707 177.867 176.094 0.109 0.000 1.502 162 V CA 0.259 62.612 62.300 0.087 0.000 1.026 162 V CB 0.435 32.242 31.823 -0.027 0.000 0.840 162 V HN 0.289 nan 8.190 nan 0.000 0.437 163 H N 1.914 121.019 119.070 0.057 0.000 2.489 163 H HA -0.084 4.472 4.556 -0.000 0.000 0.295 163 H C 2.111 177.483 175.328 0.073 0.000 1.082 163 H CA 1.614 57.702 56.048 0.067 0.000 1.295 163 H CB 0.166 29.962 29.762 0.056 0.000 1.380 163 H HN 0.400 nan 8.280 nan 0.000 0.548 164 A N 0.088 122.944 122.820 0.061 0.000 1.978 164 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 164 A C 2.168 179.744 177.584 -0.014 0.000 1.170 164 A CA 1.984 54.037 52.037 0.027 0.000 0.636 164 A CB -0.601 18.442 19.000 0.071 0.000 0.810 164 A HN 0.611 nan 8.150 nan 0.000 0.448 165 D N -0.234 120.177 120.400 0.018 0.000 2.117 165 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 165 D C 1.701 177.987 176.300 -0.024 0.000 0.982 165 D CA 1.212 55.243 54.000 0.052 0.000 0.828 165 D CB -0.204 40.665 40.800 0.115 0.000 0.967 165 D HN 0.490 nan 8.370 nan 0.000 0.464 166 I N 0.405 120.894 120.570 -0.136 0.000 2.361 166 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 166 I C 1.572 177.590 176.117 -0.165 0.000 1.133 166 I CA 0.835 62.038 61.300 -0.163 0.000 1.413 166 I CB -0.204 37.631 38.000 -0.276 0.000 1.073 166 I HN 0.007 nan 8.210 nan 0.000 0.424 167 D N 0.582 120.855 120.400 -0.211 0.000 2.144 167 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 167 D C 2.180 178.460 176.300 -0.034 0.000 0.984 167 D CA 0.969 54.916 54.000 -0.089 0.000 0.834 167 D CB -0.191 40.586 40.800 -0.038 0.000 0.955 167 D HN 0.242 nan 8.370 nan 0.000 0.465 168 R N 0.596 121.080 120.500 -0.027 0.000 2.070 168 R HA -0.065 4.275 4.340 -0.000 0.000 0.233 168 R C 1.919 178.215 176.300 -0.007 0.000 1.137 168 R CA 1.570 57.666 56.100 -0.008 0.000 0.945 168 R CB -0.222 30.080 30.300 0.003 0.000 0.845 168 R HN 0.076 nan 8.270 nan 0.000 0.430 169 A N 0.355 123.171 122.820 -0.006 0.000 2.248 169 A HA -0.094 4.226 4.320 -0.000 0.000 0.210 169 A C 0.824 178.408 177.584 0.001 0.000 1.174 169 A CA 0.965 53.004 52.037 0.002 0.000 0.750 169 A CB -0.202 18.807 19.000 0.015 0.000 0.780 169 A HN 0.384 nan 8.150 nan 0.000 0.478 170 D N 1.009 121.406 120.400 -0.005 0.000 3.038 170 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 170 D C -0.531 175.772 176.300 0.005 0.000 1.245 170 D CA 0.202 54.201 54.000 -0.000 0.000 0.871 170 D CB -0.519 40.283 40.800 0.003 0.000 1.089 170 D HN 0.522 nan 8.370 nan 0.000 0.464 171 E N -0.079 120.126 120.200 0.008 0.000 2.334 171 E HA 0.145 4.495 4.350 -0.000 0.000 0.280 171 E C -0.569 176.049 176.600 0.031 0.000 0.899 171 E CA -0.613 55.797 56.400 0.018 0.000 0.813 171 E CB 1.244 30.955 29.700 0.018 0.000 1.318 171 E HN 0.175 nan 8.360 nan 0.000 0.399 172 T N 0.195 114.776 114.554 0.046 0.000 2.913 172 T HA 0.374 4.724 4.350 -0.000 0.000 0.287 172 T C -0.004 174.776 174.700 0.134 0.000 1.008 172 T CA -0.771 61.386 62.100 0.095 0.000 1.067 172 T CB 1.716 70.646 68.868 0.102 0.000 0.996 172 T HN 0.289 nan 8.240 nan 0.000 0.513 173 K N 2.399 122.885 120.400 0.143 0.000 2.244 173 K HA 0.459 4.779 4.320 -0.000 0.000 0.260 173 K C -0.930 175.715 176.600 0.076 0.000 0.951 173 K CA -0.885 55.456 56.287 0.089 0.000 0.826 173 K CB 1.065 33.593 32.500 0.046 0.000 1.108 173 K HN 0.703 nan 8.250 nan 0.000 0.433 174 I N 5.460 126.028 120.570 -0.003 0.000 2.287 174 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 174 I C 0.124 176.171 176.117 -0.116 0.000 1.069 174 I CA -0.519 60.681 61.300 -0.166 0.000 1.237 174 I CB 0.869 38.749 38.000 -0.199 0.000 1.418 174 I HN 0.528 nan 8.210 nan 0.000 0.481 175 K N 4.421 124.752 120.400 -0.115 0.000 2.494 175 K HA 0.215 4.535 4.320 -0.000 0.000 0.273 175 K C 0.250 176.807 176.600 -0.071 0.000 0.970 175 K CA -0.201 56.042 56.287 -0.074 0.000 0.963 175 K CB 0.470 32.932 32.500 -0.063 0.000 0.913 175 K HN 0.661 nan 8.250 nan 0.000 0.502 176 A N 1.658 124.450 122.820 -0.047 0.000 2.331 176 A HA 0.654 4.974 4.320 -0.000 0.000 0.283 176 A C 0.423 177.983 177.584 -0.039 0.000 1.142 176 A CA 0.396 52.409 52.037 -0.041 0.000 0.812 176 A CB 0.416 19.399 19.000 -0.028 0.000 1.074 176 A HN 0.820 nan 8.150 nan 0.000 0.497 177 G N 0.680 109.457 108.800 -0.038 0.000 2.541 177 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 177 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 177 G C 0.067 174.943 174.900 -0.040 0.000 1.286 177 G CA -0.057 45.023 45.100 -0.035 0.000 0.894 177 G HN 0.737 nan 8.290 nan 0.000 0.575 178 Q N -0.016 119.763 119.800 -0.035 0.000 2.515 178 Q HA 0.081 4.421 4.340 -0.000 0.000 0.212 178 Q C 2.561 178.537 176.000 -0.040 0.000 0.970 178 Q CA 0.952 56.733 55.803 -0.036 0.000 0.941 178 Q CB -0.084 28.636 28.738 -0.029 0.000 0.998 178 Q HN 0.958 nan 8.270 nan 0.000 0.518 179 G N 0.785 109.560 108.800 -0.042 0.000 2.469 179 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.220 179 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.220 179 G C 1.383 176.256 174.900 -0.044 0.000 1.136 179 G CA 1.153 46.228 45.100 -0.041 0.000 0.759 179 G HN 0.403 nan 8.290 nan 0.000 0.562 180 S N 1.056 116.721 115.700 -0.059 0.000 2.381 180 S HA -0.165 4.305 4.470 -0.000 0.000 0.230 180 S C 2.611 177.184 174.600 -0.046 0.000 1.052 180 S CA 2.034 60.191 58.200 -0.071 0.000 1.068 180 S CB -0.539 62.608 63.200 -0.087 0.000 0.918 180 S HN 0.726 nan 8.310 nan 0.000 0.448 181 A N 0.568 123.365 122.820 -0.038 0.000 2.172 181 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 181 A C 2.008 179.580 177.584 -0.021 0.000 1.154 181 A CA 0.832 52.853 52.037 -0.026 0.000 0.701 181 A CB -0.287 18.698 19.000 -0.024 0.000 0.789 181 A HN 0.657 nan 8.150 nan 0.000 0.465 182 R N -1.691 118.795 120.500 -0.024 0.000 2.509 182 R HA 0.304 4.644 4.340 -0.000 0.000 0.300 182 R C 0.936 177.229 176.300 -0.012 0.000 0.985 182 R CA 0.450 56.537 56.100 -0.021 0.000 1.092 182 R CB 0.325 30.606 30.300 -0.032 0.000 1.237 182 R HN 0.564 nan 8.270 nan 0.000 0.546 183 G N 1.871 110.668 108.800 -0.005 0.000 2.141 183 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.231 183 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.231 183 G C 0.349 175.261 174.900 0.020 0.000 0.984 183 G CA -0.356 44.751 45.100 0.012 0.000 0.660 183 G HN 0.316 nan 8.290 nan 0.000 0.525 184 R N 0.062 120.562 120.500 -0.001 0.000 2.935 184 R HA 0.328 4.668 4.340 -0.000 0.000 0.354 184 R C 1.667 177.950 176.300 -0.028 0.000 1.206 184 R CA 0.044 56.146 56.100 0.003 0.000 1.082 184 R CB 0.406 30.700 30.300 -0.010 0.000 1.431 184 R HN 0.335 nan 8.270 nan 0.000 0.582 185 K N 0.428 120.795 120.400 -0.054 0.000 2.026 185 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 185 K C -0.107 176.302 176.600 -0.319 0.000 1.048 185 K CA 1.411 57.561 56.287 -0.229 0.000 0.929 185 K CB 0.165 32.460 32.500 -0.342 0.000 0.713 185 K HN 0.095 nan 8.250 nan 0.000 0.439 186 Y N -0.319 119.978 120.300 -0.004 0.000 2.545 186 Y HA 0.343 4.893 4.550 -0.000 0.000 0.324 186 Y C -0.054 175.844 175.900 -0.004 0.000 1.220 186 Y CA -0.812 57.286 58.100 -0.003 0.000 1.290 186 Y CB 1.238 39.697 38.460 -0.001 0.000 1.355 186 Y HN 0.065 nan 8.280 nan 0.000 0.516 187 R N 0.489 121.105 120.500 0.193 0.000 2.664 187 R HA 0.596 4.936 4.340 -0.000 0.000 0.260 187 R C -2.042 174.309 176.300 0.084 0.000 1.062 187 R CA -1.009 55.149 56.100 0.098 0.000 0.902 187 R CB 1.345 31.677 30.300 0.053 0.000 1.258 187 R HN 0.835 nan 8.270 nan 0.000 0.465 188 R N 1.436 121.967 120.500 0.052 0.000 2.739 188 R HA 0.673 5.013 4.340 -0.000 0.000 0.271 188 R C -2.697 173.615 176.300 0.019 0.000 1.010 188 R CA -2.066 54.055 56.100 0.036 0.000 0.897 188 R CB 1.474 31.792 30.300 0.030 0.000 1.236 188 R HN 0.501 nan 8.270 nan 0.000 0.466 189 P HA 0.088 nan 4.420 nan 0.000 0.268 189 P C -1.006 176.295 177.300 0.002 0.000 1.208 189 P CA -0.125 62.969 63.100 -0.009 0.000 0.777 189 P CB 0.676 32.364 31.700 -0.020 0.000 0.875 190 A N 1.760 124.577 122.820 -0.006 0.000 2.289 190 A HA 0.520 4.840 4.320 -0.000 0.000 0.298 190 A C 0.845 178.476 177.584 0.079 0.000 1.208 190 A CA 0.017 52.075 52.037 0.035 0.000 0.845 190 A CB 0.071 19.095 19.000 0.040 0.000 1.125 190 A HN 0.583 nan 8.150 nan 0.000 0.517 191 S N 3.233 118.999 115.700 0.110 0.000 3.884 191 S HA 0.588 5.058 4.470 -0.000 0.000 0.212 191 S C 0.333 174.994 174.600 0.101 0.000 1.037 191 S CA -0.433 57.862 58.200 0.159 0.000 1.611 191 S CB -0.586 62.670 63.200 0.094 0.000 0.898 191 S HN 0.562 nan 8.310 nan 0.000 0.672 192 I N 2.162 122.723 120.570 -0.015 0.000 2.529 192 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 192 I C -0.505 175.457 176.117 -0.259 0.000 1.082 192 I CA -0.442 60.703 61.300 -0.258 0.000 1.406 192 I CB 0.759 38.480 38.000 -0.465 0.000 1.405 192 I HN 0.410 nan 8.210 nan 0.000 0.548 193 L N 7.610 128.604 121.223 -0.381 0.000 2.282 193 L HA 0.478 4.818 4.340 -0.000 0.000 0.288 193 L C -1.223 175.371 176.870 -0.459 0.000 1.033 193 L CA 0.246 54.934 54.840 -0.253 0.000 0.807 193 L CB 0.524 42.455 42.059 -0.214 0.000 1.209 193 L HN 0.232 nan 8.230 nan 0.000 0.423 194 F N 5.341 125.222 119.950 -0.116 0.000 2.334 194 F HA 0.445 4.972 4.527 -0.000 0.000 0.367 194 F C -0.025 175.699 175.800 -0.126 0.000 1.115 194 F CA -0.663 57.270 58.000 -0.112 0.000 1.116 194 F CB 1.364 40.393 39.000 0.050 0.000 1.230 194 F HN 0.132 nan 8.300 nan 0.000 0.484 195 V N 3.524 123.337 119.914 -0.168 0.000 2.348 195 V HA 0.387 4.507 4.120 -0.000 0.000 0.270 195 V C 0.368 176.469 176.094 0.012 0.000 1.037 195 V CA -0.557 61.644 62.300 -0.165 0.000 0.872 195 V CB 0.742 32.266 31.823 -0.499 0.000 1.002 195 V HN 0.887 nan 8.190 nan 0.000 0.464 196 T N 1.283 115.896 114.554 0.099 0.000 2.855 196 T HA 0.448 4.798 4.350 -0.000 0.000 0.275 196 T C 0.921 175.689 174.700 0.114 0.000 1.022 196 T CA 0.223 62.414 62.100 0.152 0.000 0.977 196 T CB 1.757 70.732 68.868 0.179 0.000 1.559 196 T HN 0.437 nan 8.240 nan 0.000 0.600 197 S N -1.350 114.414 115.700 0.107 0.000 2.931 197 S HA 0.133 4.603 4.470 -0.000 0.000 0.251 197 S C 1.138 175.775 174.600 0.062 0.000 1.078 197 S CA 0.143 58.394 58.200 0.086 0.000 0.835 197 S CB -0.269 62.985 63.200 0.090 0.000 0.798 197 S HN 0.644 nan 8.310 nan 0.000 0.495 198 D N 1.321 121.754 120.400 0.055 0.000 2.149 198 D HA 0.202 4.842 4.640 -0.000 0.000 0.206 198 D C 0.099 176.416 176.300 0.028 0.000 0.967 198 D CA 0.934 54.956 54.000 0.036 0.000 0.848 198 D CB 0.250 41.067 40.800 0.028 0.000 0.998 198 D HN 0.577 nan 8.370 nan 0.000 0.474 199 E N -0.239 119.977 120.200 0.027 0.000 2.372 199 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 199 E C -2.772 173.841 176.600 0.022 0.000 0.946 199 E CA -1.888 54.522 56.400 0.017 0.000 0.769 199 E CB 2.494 32.194 29.700 -0.000 0.000 1.230 199 E HN -0.210 nan 8.360 nan 0.000 0.442 200 P HA -0.081 nan 4.420 nan 0.000 0.265 200 P C -0.377 176.924 177.300 0.001 0.000 1.187 200 P CA 0.071 63.188 63.100 0.029 0.000 0.766 200 P CB 0.503 32.214 31.700 0.019 0.000 0.820 201 S N 1.954 117.662 115.700 0.013 0.000 2.465 201 S HA 0.016 4.486 4.470 -0.000 0.000 0.307 201 S C 1.183 175.709 174.600 -0.124 0.000 1.187 201 S CA 0.008 58.155 58.200 -0.089 0.000 1.141 201 S CB -0.823 62.320 63.200 -0.094 0.000 1.108 201 S HN 0.381 nan 8.310 nan 0.000 0.525 202 T N 5.209 119.688 114.554 -0.125 0.000 2.788 202 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 202 T C 2.127 176.742 174.700 -0.141 0.000 1.044 202 T CA 1.349 63.384 62.100 -0.107 0.000 1.139 202 T CB -0.401 68.413 68.868 -0.090 0.000 0.867 202 T HN 0.778 nan 8.240 nan 0.000 0.454 203 A N 0.980 123.679 122.820 -0.201 0.000 2.015 203 A HA 0.299 4.619 4.320 -0.000 0.000 0.219 203 A C 2.414 179.858 177.584 -0.234 0.000 1.163 203 A CA 1.593 53.500 52.037 -0.216 0.000 0.646 203 A CB -0.607 18.224 19.000 -0.282 0.000 0.806 203 A HN 0.520 nan 8.150 nan 0.000 0.448 204 A N 0.061 122.694 122.820 -0.311 0.000 2.085 204 A HA 0.137 4.457 4.320 -0.000 0.000 0.208 204 A C 2.045 179.462 177.584 -0.279 0.000 1.191 204 A CA 0.750 52.522 52.037 -0.441 0.000 0.799 204 A CB -0.325 18.051 19.000 -1.039 0.000 0.877 204 A HN 0.624 nan 8.150 nan 0.000 0.473 205 R N 0.531 120.931 120.500 -0.167 0.000 2.113 205 R HA -0.241 4.099 4.340 -0.000 0.000 0.244 205 R C 1.487 177.765 176.300 -0.037 0.000 1.142 205 R CA 2.243 58.305 56.100 -0.064 0.000 0.953 205 R CB -0.825 29.449 30.300 -0.042 0.000 0.860 205 R HN 0.372 nan 8.270 nan 0.000 0.438 206 N N 0.344 119.014 118.700 -0.049 0.000 2.609 206 N HA 0.025 4.765 4.740 -0.000 0.000 0.190 206 N C -0.109 175.394 175.510 -0.011 0.000 1.157 206 N CA 0.169 53.202 53.050 -0.027 0.000 0.918 206 N CB -0.036 38.432 38.487 -0.031 0.000 0.978 206 N HN 0.218 nan 8.380 nan 0.000 0.448 207 L N 1.125 122.343 121.223 -0.009 0.000 2.490 207 L HA 0.071 4.411 4.340 -0.000 0.000 0.274 207 L C 0.597 177.496 176.870 0.049 0.000 1.201 207 L CA -0.687 54.172 54.840 0.032 0.000 0.869 207 L CB 0.205 42.300 42.059 0.061 0.000 1.123 207 L HN 0.125 nan 8.230 nan 0.000 0.484 208 A N 3.399 126.242 122.820 0.037 0.000 2.583 208 A HA 0.267 4.587 4.320 -0.000 0.000 0.249 208 A C 1.423 179.032 177.584 0.041 0.000 1.035 208 A CA 0.695 52.748 52.037 0.026 0.000 0.777 208 A CB -0.588 18.419 19.000 0.011 0.000 0.942 208 A HN 1.210 nan 8.150 nan 0.000 0.516 209 G N 1.269 110.092 108.800 0.039 0.000 2.196 209 G HA2 0.055 4.015 3.960 -0.000 0.000 0.268 209 G HA3 0.055 4.015 3.960 -0.000 0.000 0.268 209 G C 0.710 175.658 174.900 0.080 0.000 0.975 209 G CA 0.905 46.035 45.100 0.051 0.000 0.648 209 G HN 2.286 nan 8.290 nan 0.000 0.538 210 A N -0.392 122.495 122.820 0.111 0.000 2.366 210 A HA 0.578 4.898 4.320 -0.000 0.000 0.249 210 A C 0.064 177.735 177.584 0.146 0.000 1.084 210 A CA 0.381 52.530 52.037 0.188 0.000 0.794 210 A CB 0.485 19.662 19.000 0.296 0.000 1.034 210 A HN 0.271 nan 8.150 nan 0.000 0.491 211 D N -0.081 120.424 120.400 0.175 0.000 2.879 211 D HA 0.460 5.100 4.640 -0.000 0.000 0.236 211 D C -0.867 175.534 176.300 0.169 0.000 1.171 211 D CA -0.042 54.028 54.000 0.117 0.000 0.868 211 D CB 2.083 42.919 40.800 0.060 0.000 1.598 211 D HN 0.513 nan 8.370 nan 0.000 0.497 212 V N -0.998 118.989 119.914 0.121 0.000 2.581 212 V HA 1.014 5.134 4.120 -0.000 0.000 0.303 212 V C -0.407 175.728 176.094 0.068 0.000 1.041 212 V CA -0.516 61.865 62.300 0.135 0.000 0.907 212 V CB 1.346 33.223 31.823 0.091 0.000 0.994 212 V HN 0.698 nan 8.190 nan 0.000 0.442 213 A N 2.486 125.339 122.820 0.054 0.000 2.594 213 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 213 A C -0.386 177.209 177.584 0.019 0.000 1.105 213 A CA -0.602 51.445 52.037 0.016 0.000 0.694 213 A CB 1.880 20.867 19.000 -0.021 0.000 1.291 213 A HN 0.928 nan 8.150 nan 0.000 0.410 214 T N 0.653 115.217 114.554 0.018 0.000 2.823 214 T HA 0.529 4.879 4.350 -0.000 0.000 0.279 214 T C 1.416 176.136 174.700 0.033 0.000 0.998 214 T CA 0.392 62.512 62.100 0.032 0.000 0.994 214 T CB 1.469 70.357 68.868 0.034 0.000 0.960 214 T HN 1.356 nan 8.240 nan 0.000 0.448 215 A N 2.614 125.469 122.820 0.058 0.000 1.917 215 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 215 A C 2.408 180.031 177.584 0.064 0.000 1.182 215 A CA 2.534 54.622 52.037 0.086 0.000 0.633 215 A CB -0.982 18.096 19.000 0.130 0.000 0.819 215 A HN 0.906 nan 8.150 nan 0.000 0.448 216 S N 0.156 115.886 115.700 0.050 0.000 2.423 216 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 216 S C 1.231 175.847 174.600 0.027 0.000 1.014 216 S CA 1.287 59.510 58.200 0.037 0.000 0.965 216 S CB -0.295 62.924 63.200 0.032 0.000 0.785 216 S HN 0.866 nan 8.310 nan 0.000 0.495 217 E N 0.236 120.450 120.200 0.024 0.000 2.810 217 E HA 0.373 4.723 4.350 -0.000 0.000 0.214 217 E C -0.076 176.530 176.600 0.010 0.000 0.980 217 E CA -0.461 55.948 56.400 0.015 0.000 1.159 217 E CB 0.357 30.066 29.700 0.014 0.000 1.047 217 E HN 0.239 nan 8.360 nan 0.000 0.484 218 V N 2.756 122.676 119.914 0.010 0.000 2.673 218 V HA 0.105 4.225 4.120 -0.000 0.000 0.303 218 V C -0.477 175.616 176.094 -0.003 0.000 1.046 218 V CA 0.154 62.452 62.300 -0.004 0.000 1.126 218 V CB 0.165 31.977 31.823 -0.018 0.000 0.934 218 V HN 0.571 nan 8.190 nan 0.000 0.487 219 N N 3.307 122.003 118.700 -0.007 0.000 2.815 219 N HA 0.421 5.161 4.740 -0.000 0.000 0.315 219 N C 0.580 176.085 175.510 -0.008 0.000 1.320 219 N CA -0.081 52.966 53.050 -0.006 0.000 0.846 219 N CB 0.813 39.299 38.487 -0.002 0.000 1.344 219 N HN 0.405 nan 8.380 nan 0.000 0.593 220 T N -0.631 113.920 114.554 -0.006 0.000 2.849 220 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 220 T C 1.079 175.778 174.700 -0.001 0.000 1.066 220 T CA 1.337 63.434 62.100 -0.005 0.000 1.130 220 T CB -0.288 68.578 68.868 -0.004 0.000 0.864 220 T HN 0.493 nan 8.240 nan 0.000 0.481 221 E N 1.185 121.386 120.200 0.001 0.000 2.028 221 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 221 E C 2.110 178.712 176.600 0.004 0.000 0.984 221 E CA 1.488 57.891 56.400 0.004 0.000 0.800 221 E CB -0.134 29.569 29.700 0.006 0.000 0.758 221 E HN 0.688 nan 8.360 nan 0.000 0.448 222 D N 0.634 121.033 120.400 -0.002 0.000 2.178 222 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 222 D C 1.779 178.067 176.300 -0.019 0.000 0.974 222 D CA 0.557 54.552 54.000 -0.009 0.000 0.841 222 D CB -0.246 40.543 40.800 -0.018 0.000 0.953 222 D HN 0.064 nan 8.370 nan 0.000 0.478 223 L N 0.056 121.269 121.223 -0.017 0.000 2.109 223 L HA 0.259 4.599 4.340 -0.000 0.000 0.207 223 L C 1.067 177.941 176.870 0.006 0.000 1.086 223 L CA 0.853 55.685 54.840 -0.014 0.000 0.760 223 L CB -0.678 41.377 42.059 -0.007 0.000 0.910 223 L HN 0.187 nan 8.230 nan 0.000 0.437 224 A N 0.150 122.977 122.820 0.012 0.000 3.216 224 A HA 0.509 4.829 4.320 -0.000 0.000 0.321 224 A C -2.486 175.112 177.584 0.023 0.000 1.042 224 A CA -1.073 50.979 52.037 0.024 0.000 0.838 224 A CB -0.199 18.812 19.000 0.019 0.000 1.136 224 A HN -0.045 nan 8.150 nan 0.000 0.483 225 P HA 0.102 nan 4.420 nan 0.000 0.264 225 P C 1.102 178.412 177.300 0.016 0.000 1.183 225 P CA 2.011 65.124 63.100 0.022 0.000 0.763 225 P CB 0.670 32.388 31.700 0.029 0.000 0.807 226 G N 2.643 111.450 108.800 0.012 0.000 2.187 226 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.261 226 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.261 226 G C 0.913 175.818 174.900 0.008 0.000 1.000 226 G CA 0.621 45.725 45.100 0.008 0.000 0.718 226 G HN 1.056 nan 8.290 nan 0.000 0.519 227 G N -1.821 106.985 108.800 0.010 0.000 2.179 227 G HA2 0.159 4.119 3.960 -0.000 0.000 0.260 227 G HA3 0.159 4.119 3.960 -0.000 0.000 0.260 227 G C 0.682 175.590 174.900 0.013 0.000 0.977 227 G CA 1.249 46.355 45.100 0.010 0.000 0.641 227 G HN 2.322 nan 8.290 nan 0.000 0.533 228 A N 1.019 123.849 122.820 0.017 0.000 2.302 228 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 228 A C -1.712 175.893 177.584 0.035 0.000 1.235 228 A CA -1.130 50.921 52.037 0.022 0.000 0.876 228 A CB 0.774 19.784 19.000 0.017 0.000 1.133 228 A HN 0.178 nan 8.150 nan 0.000 0.533 229 P HA 0.430 nan 4.420 nan 0.000 0.274 229 P C 0.572 177.910 177.300 0.063 0.000 1.237 229 P CA 0.955 64.079 63.100 0.041 0.000 0.793 229 P CB 0.821 32.540 31.700 0.031 0.000 0.977 230 G N 0.489 109.327 108.800 0.064 0.000 2.638 230 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.269 230 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.269 230 G C -0.271 174.689 174.900 0.099 0.000 1.141 230 G CA -0.652 44.493 45.100 0.076 0.000 1.081 230 G HN 0.687 nan 8.290 nan 0.000 0.527 231 R N 0.505 121.027 120.500 0.037 0.000 2.312 231 R HA 0.544 4.884 4.340 -0.000 0.000 0.311 231 R C 0.614 176.689 176.300 -0.374 0.000 1.004 231 R CA -1.084 54.989 56.100 -0.045 0.000 0.902 231 R CB 0.517 30.820 30.300 0.006 0.000 1.073 231 R HN 0.442 nan 8.270 nan 0.000 0.457 232 L N 4.765 125.419 121.223 -0.948 0.000 2.698 232 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 232 L C -0.902 175.635 176.870 -0.556 0.000 1.154 232 L CA 1.328 55.690 54.840 -0.797 0.000 0.964 232 L CB 0.205 41.669 42.059 -0.991 0.000 1.272 232 L HN 0.665 nan 8.230 nan 0.000 0.483 233 T N 3.812 118.134 114.554 -0.386 0.000 2.949 233 T HA 0.664 5.014 4.350 -0.000 0.000 0.287 233 T C -0.793 173.701 174.700 -0.344 0.000 1.034 233 T CA -0.411 61.471 62.100 -0.364 0.000 1.018 233 T CB 2.059 70.812 68.868 -0.192 0.000 1.135 233 T HN 0.503 nan 8.240 nan 0.000 0.532 234 V N 2.079 121.726 119.914 -0.445 0.000 2.532 234 V HA 0.646 4.766 4.120 -0.000 0.000 0.294 234 V C -1.672 174.274 176.094 -0.246 0.000 1.036 234 V CA -0.761 61.347 62.300 -0.320 0.000 0.876 234 V CB 0.026 31.548 31.823 -0.502 0.000 1.012 234 V HN 0.707 nan 8.190 nan 0.000 0.432 235 F N 3.054 122.912 119.950 -0.154 0.000 2.364 235 F HA 0.726 5.253 4.527 0.000 0.000 0.316 235 F C 1.079 176.845 175.800 -0.057 0.000 1.133 235 F CA -0.329 57.634 58.000 -0.062 0.000 1.051 235 F CB 1.468 40.460 39.000 -0.013 0.000 1.342 235 F HN 0.455 nan 8.300 nan 0.000 0.507 236 T N -0.050 114.645 114.554 0.235 0.000 2.855 236 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 236 T C 0.778 175.569 174.700 0.152 0.000 1.007 236 T CA -0.418 61.780 62.100 0.164 0.000 1.009 236 T CB 1.490 70.470 68.868 0.187 0.000 0.983 236 T HN 0.646 nan 8.240 nan 0.000 0.455 237 E N 2.634 122.899 120.200 0.108 0.000 2.119 237 E HA -0.202 4.148 4.350 -0.000 0.000 0.221 237 E C 1.971 178.618 176.600 0.079 0.000 1.062 237 E CA 2.718 59.161 56.400 0.073 0.000 0.894 237 E CB -0.564 29.174 29.700 0.062 0.000 0.785 237 E HN 0.529 nan 8.360 nan 0.000 0.472 238 S N -0.220 115.535 115.700 0.091 0.000 2.368 238 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 238 S C 1.955 176.624 174.600 0.115 0.000 1.029 238 S CA 1.040 59.293 58.200 0.088 0.000 0.988 238 S CB -0.640 62.609 63.200 0.081 0.000 0.838 238 S HN 0.568 nan 8.310 nan 0.000 0.462 239 A N 1.799 124.714 122.820 0.157 0.000 1.873 239 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 239 A C 2.106 179.857 177.584 0.278 0.000 1.193 239 A CA 1.448 53.616 52.037 0.220 0.000 0.629 239 A CB -1.025 18.129 19.000 0.257 0.000 0.826 239 A HN 0.461 nan 8.150 nan 0.000 0.447 240 L N -0.915 120.462 121.223 0.256 0.000 2.051 240 L HA -0.281 4.059 4.340 -0.000 0.000 0.214 240 L C 2.913 179.834 176.870 0.086 0.000 1.076 240 L CA 1.655 56.551 54.840 0.092 0.000 0.758 240 L CB -0.445 41.569 42.059 -0.075 0.000 0.890 240 L HN 0.485 nan 8.230 nan 0.000 0.433 241 A N -0.791 122.076 122.820 0.078 0.000 1.898 241 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 241 A C 2.059 179.689 177.584 0.077 0.000 1.181 241 A CA 1.528 53.602 52.037 0.062 0.000 0.620 241 A CB -0.416 18.612 19.000 0.047 0.000 0.819 241 A HN 0.510 nan 8.150 nan 0.000 0.442 242 E N -0.431 119.826 120.200 0.096 0.000 2.031 242 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 242 E C 1.983 178.638 176.600 0.091 0.000 0.994 242 E CA 1.241 57.693 56.400 0.087 0.000 0.800 242 E CB -0.323 29.432 29.700 0.092 0.000 0.752 242 E HN 0.305 nan 8.360 nan 0.000 0.447 243 V N 1.593 121.590 119.914 0.138 0.000 2.363 243 V HA -0.373 3.747 4.120 -0.000 0.000 0.254 243 V C 2.350 178.478 176.094 0.056 0.000 1.074 243 V CA 1.963 64.340 62.300 0.127 0.000 1.069 243 V CB -0.800 31.173 31.823 0.249 0.000 0.659 243 V HN 0.377 nan 8.190 nan 0.000 0.455 244 A N -0.384 122.482 122.820 0.077 0.000 1.958 244 A HA -0.304 4.015 4.320 -0.000 0.000 0.221 244 A C 1.966 179.561 177.584 0.019 0.000 1.178 244 A CA 2.261 54.329 52.037 0.051 0.000 0.642 244 A CB -0.461 18.576 19.000 0.063 0.000 0.816 244 A HN 0.732 nan 8.150 nan 0.000 0.453 245 E N -0.775 119.439 120.200 0.022 0.000 2.465 245 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 245 E C 0.496 177.099 176.600 0.004 0.000 1.053 245 E CA -0.413 55.995 56.400 0.012 0.000 0.869 245 E CB 0.232 29.943 29.700 0.017 0.000 0.977 245 E HN 0.380 nan 8.360 nan 0.000 0.483 246 R N 0.000 120.499 120.500 -0.002 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 246 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535