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 1vdm_1_K DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YKXXXXXXEK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EK 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 D N 0.096 120.506 120.400 0.017 0.000 2.340 2 D HA 0.106 4.746 4.640 0.000 0.000 0.220 2 D C -0.027 176.276 176.300 0.005 0.000 1.039 2 D CA 0.516 54.521 54.000 0.009 0.000 0.866 2 D CB 0.362 41.162 40.800 0.000 0.000 0.913 2 D HN 0.359 nan 8.370 nan 0.000 0.523 3 K N -0.046 120.355 120.400 0.002 0.000 2.132 3 K HA 0.562 4.882 4.320 0.000 0.000 0.241 3 K C -0.769 175.745 176.600 -0.143 0.000 1.000 3 K CA -1.010 55.218 56.287 -0.097 0.000 0.911 3 K CB 2.279 34.631 32.500 -0.248 0.000 1.093 3 K HN -0.193 nan 8.250 nan 0.000 0.460 4 V N 2.466 122.202 119.914 -0.295 0.000 2.370 4 V HA 0.220 4.340 4.120 0.000 0.000 0.283 4 V C -1.281 174.531 176.094 -0.469 0.000 1.023 4 V CA -0.685 61.445 62.300 -0.284 0.000 0.857 4 V CB 0.461 32.087 31.823 -0.329 0.000 0.985 4 V HN 0.525 nan 8.190 nan 0.000 0.443 5 Y N 5.067 125.220 120.300 -0.245 0.000 2.369 5 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 5 Y C -0.096 175.648 175.900 -0.260 0.000 0.961 5 Y CA -0.774 57.185 58.100 -0.235 0.000 1.186 5 Y CB 1.359 39.728 38.460 -0.153 0.000 1.139 5 Y HN 0.407 nan 8.280 nan 0.000 0.494 6 L N 3.864 124.926 121.223 -0.268 0.000 2.312 6 L HA 0.441 4.781 4.340 0.000 0.000 0.281 6 L C 0.597 177.374 176.870 -0.155 0.000 1.070 6 L CA -0.346 54.324 54.840 -0.283 0.000 0.805 6 L CB 1.236 43.040 42.059 -0.425 0.000 1.174 6 L HN 0.741 nan 8.230 nan 0.000 0.434 7 T N -1.146 113.379 114.554 -0.048 0.000 2.902 7 T HA 0.153 4.503 4.350 0.000 0.000 0.280 7 T C 1.055 175.824 174.700 0.115 0.000 0.992 7 T CA -0.330 61.804 62.100 0.057 0.000 1.015 7 T CB 0.477 69.454 68.868 0.182 0.000 1.044 7 T HN 0.582 nan 8.240 nan 0.000 0.520 8 W N -0.317 121.136 121.300 0.256 0.000 2.374 8 W HA 0.062 4.722 4.660 0.000 0.000 0.288 8 W C 2.194 178.955 176.519 0.403 0.000 1.218 8 W CA -0.096 57.432 57.345 0.306 0.000 1.245 8 W CB -0.088 29.529 29.460 0.263 0.000 1.126 8 W HN 0.817 nan 8.180 nan 0.000 0.545 9 W N 0.728 122.242 121.300 0.357 0.000 2.425 9 W HA -0.194 4.467 4.660 0.000 0.000 0.277 9 W C 1.806 178.485 176.519 0.265 0.000 1.231 9 W CA 0.982 58.495 57.345 0.279 0.000 1.248 9 W CB -0.016 29.565 29.460 0.202 0.000 1.117 9 W HN 0.001 nan 8.180 nan 0.000 0.568 10 Q N -0.267 119.676 119.800 0.239 0.000 2.083 10 Q HA -0.179 4.161 4.340 0.000 0.000 0.198 10 Q C 2.140 178.290 176.000 0.250 0.000 0.969 10 Q CA 1.620 57.510 55.803 0.145 0.000 0.838 10 Q CB -0.429 28.383 28.738 0.122 0.000 0.900 10 Q HN 0.107 nan 8.270 nan 0.000 0.436 11 V N 1.431 121.522 119.914 0.296 0.000 2.407 11 V HA -0.248 3.872 4.120 0.000 0.000 0.248 11 V C 1.596 177.868 176.094 0.297 0.000 1.055 11 V CA 1.858 64.361 62.300 0.338 0.000 1.049 11 V CB -0.391 31.643 31.823 0.351 0.000 0.662 11 V HN 0.326 nan 8.190 nan 0.000 0.455 12 D N -0.236 120.379 120.400 0.359 0.000 2.097 12 D HA -0.103 4.538 4.640 0.000 0.000 0.197 12 D C 2.477 178.918 176.300 0.234 0.000 0.984 12 D CA 1.115 55.320 54.000 0.343 0.000 0.826 12 D CB -0.152 41.035 40.800 0.647 0.000 0.973 12 D HN 0.329 nan 8.370 nan 0.000 0.460 13 R N 0.320 120.795 120.500 -0.040 0.000 2.115 13 R HA 0.006 4.346 4.340 0.000 0.000 0.230 13 R C 2.193 178.475 176.300 -0.029 0.000 1.111 13 R CA 1.043 57.039 56.100 -0.173 0.000 0.976 13 R CB -0.124 29.821 30.300 -0.592 0.000 0.870 13 R HN 0.069 nan 8.270 nan 0.000 0.445 14 A N 1.190 124.003 122.820 -0.012 0.000 1.898 14 A HA -0.108 4.213 4.320 0.000 0.000 0.216 14 A C 2.101 179.663 177.584 -0.036 0.000 1.181 14 A CA 1.057 53.049 52.037 -0.074 0.000 0.620 14 A CB -0.379 18.591 19.000 -0.051 0.000 0.819 14 A HN 0.161 nan 8.150 nan 0.000 0.442 15 I N -1.859 118.710 120.570 -0.002 0.000 2.315 15 I HA -0.219 3.951 4.170 0.000 0.000 0.248 15 I C 2.119 178.165 176.117 -0.119 0.000 1.117 15 I CA 1.194 62.447 61.300 -0.077 0.000 1.404 15 I CB -0.331 37.596 38.000 -0.123 0.000 1.071 15 I HN 0.270 nan 8.210 nan 0.000 0.419 16 F N 0.935 120.876 119.950 -0.014 0.000 2.234 16 F HA -0.112 4.416 4.527 0.000 0.000 0.299 16 F C 2.538 178.309 175.800 -0.049 0.000 1.087 16 F CA 1.203 59.193 58.000 -0.017 0.000 1.340 16 F CB -0.617 38.381 39.000 -0.004 0.000 1.031 16 F HN -0.014 nan 8.300 nan 0.000 0.500 17 A N -0.074 122.806 122.820 0.099 0.000 1.897 17 A HA -0.071 4.249 4.320 0.000 0.000 0.215 17 A C 2.237 179.794 177.584 -0.046 0.000 1.181 17 A CA 1.111 53.151 52.037 0.005 0.000 0.620 17 A CB -0.961 18.005 19.000 -0.057 0.000 0.821 17 A HN 0.336 nan 8.150 nan 0.000 0.443 18 L N -0.603 120.575 121.223 -0.075 0.000 2.017 18 L HA -0.215 4.125 4.340 0.000 0.000 0.208 18 L C 3.108 179.876 176.870 -0.170 0.000 1.073 18 L CA 1.172 55.929 54.840 -0.137 0.000 0.745 18 L CB -0.585 41.406 42.059 -0.114 0.000 0.894 18 L HN 0.436 nan 8.230 nan 0.000 0.432 19 A N -0.354 122.406 122.820 -0.101 0.000 1.940 19 A HA -0.255 4.066 4.320 0.000 0.000 0.219 19 A C 2.165 179.716 177.584 -0.054 0.000 1.176 19 A CA 1.892 53.882 52.037 -0.079 0.000 0.631 19 A CB -0.435 18.540 19.000 -0.042 0.000 0.814 19 A HN 0.359 nan 8.150 nan 0.000 0.446 20 E N -0.099 120.087 120.200 -0.023 0.000 2.204 20 E HA -0.095 4.255 4.350 0.000 0.000 0.194 20 E C 1.828 178.400 176.600 -0.046 0.000 0.989 20 E CA 1.037 57.431 56.400 -0.010 0.000 0.824 20 E CB 0.001 29.709 29.700 0.014 0.000 0.756 20 E HN 0.373 nan 8.360 nan 0.000 0.477 21 K N -0.280 120.051 120.400 -0.113 0.000 2.137 21 K HA 0.099 4.419 4.320 0.000 0.000 0.202 21 K C 2.076 178.546 176.600 -0.215 0.000 1.052 21 K CA 0.405 56.609 56.287 -0.138 0.000 0.961 21 K CB -0.281 32.115 32.500 -0.174 0.000 0.741 21 K HN 0.241 nan 8.250 nan 0.000 0.452 22 L N 0.673 121.705 121.223 -0.318 0.000 2.265 22 L HA -0.087 4.253 4.340 0.000 0.000 0.215 22 L C 2.394 179.257 176.870 -0.012 0.000 1.117 22 L CA 0.817 55.534 54.840 -0.204 0.000 0.782 22 L CB -0.221 41.721 42.059 -0.193 0.000 0.914 22 L HN 0.129 nan 8.230 nan 0.000 0.441 23 R N 0.155 120.641 120.500 -0.023 0.000 2.115 23 R HA -0.155 4.185 4.340 0.000 0.000 0.230 23 R C 1.997 178.314 176.300 0.028 0.000 1.111 23 R CA 1.245 57.346 56.100 0.003 0.000 0.976 23 R CB -0.173 30.128 30.300 0.002 0.000 0.870 23 R HN 0.506 nan 8.270 nan 0.000 0.445 24 E N -0.480 119.751 120.200 0.052 0.000 2.204 24 E HA -0.219 4.132 4.350 0.000 0.000 0.194 24 E C 1.368 178.053 176.600 0.141 0.000 0.989 24 E CA 0.951 57.399 56.400 0.081 0.000 0.824 24 E CB -0.085 29.670 29.700 0.091 0.000 0.756 24 E HN 0.364 nan 8.360 nan 0.000 0.477 25 Y N 1.645 121.957 120.300 0.018 0.000 2.490 25 Y HA 0.060 4.610 4.550 0.000 0.000 0.285 25 Y C -0.236 175.673 175.900 0.015 0.000 1.117 25 Y CA 0.376 58.499 58.100 0.039 0.000 1.262 25 Y CB 0.309 38.816 38.460 0.079 0.000 1.043 25 Y HN -0.262 nan 8.280 nan 0.000 0.553 26 K N 0.890 121.234 120.400 -0.093 0.000 4.405 26 K HA -0.186 4.134 4.320 0.000 0.000 0.287 26 K C -2.677 173.714 176.600 -0.349 0.000 0.905 26 K CA 0.269 56.450 56.287 -0.177 0.000 0.867 26 K CB -1.419 31.002 32.500 -0.132 0.000 1.652 26 K HN 0.293 nan 8.250 nan 0.000 0.435 27 P HA 0.014 nan 4.420 nan 0.000 0.270 27 P C 0.149 177.355 177.300 -0.156 0.000 1.223 27 P CA -0.159 62.792 63.100 -0.248 0.000 0.785 27 P CB 0.577 32.267 31.700 -0.017 0.000 0.923 28 D N -0.551 119.777 120.400 -0.120 0.000 2.455 28 D HA 0.127 4.768 4.640 0.000 0.000 0.228 28 D C -0.072 176.199 176.300 -0.049 0.000 1.070 28 D CA 0.642 54.593 54.000 -0.081 0.000 0.881 28 D CB 0.696 41.450 40.800 -0.077 0.000 1.087 28 D HN 0.117 nan 8.370 nan 0.000 0.498 29 V N 0.812 120.708 119.914 -0.030 0.000 3.048 29 V HA 0.436 4.556 4.120 0.000 0.000 0.303 29 V C -1.764 174.331 176.094 0.001 0.000 1.214 29 V CA -0.762 61.528 62.300 -0.018 0.000 0.984 29 V CB 2.529 34.345 31.823 -0.012 0.000 1.054 29 V HN -0.133 nan 8.190 nan 0.000 0.430 30 I N 6.127 126.690 120.570 -0.011 0.000 2.441 30 I HA 0.539 4.709 4.170 0.000 0.000 0.295 30 I C -0.652 175.458 176.117 -0.012 0.000 0.994 30 I CA -0.678 60.619 61.300 -0.005 0.000 1.144 30 I CB 2.023 40.009 38.000 -0.024 0.000 1.314 30 I HN 0.455 nan 8.210 nan 0.000 0.445 31 I N 4.848 125.416 120.570 -0.004 0.000 2.420 31 I HA 0.335 4.505 4.170 0.000 0.000 0.282 31 I C 0.405 176.509 176.117 -0.020 0.000 1.019 31 I CA -0.385 60.907 61.300 -0.014 0.000 1.130 31 I CB 1.604 39.601 38.000 -0.005 0.000 1.262 31 I HN 0.620 nan 8.210 nan 0.000 0.454 32 G N 5.812 114.591 108.800 -0.035 0.000 2.325 32 G HA2 0.468 4.428 3.960 0.000 0.000 0.298 32 G HA3 0.468 4.428 3.960 0.000 0.000 0.298 32 G C -0.319 174.556 174.900 -0.042 0.000 1.134 32 G CA -0.292 44.781 45.100 -0.045 0.000 0.876 32 G HN 0.346 nan 8.290 nan 0.000 0.452 33 V N 2.893 122.786 119.914 -0.035 0.000 2.372 33 V HA 0.442 4.562 4.120 0.000 0.000 0.261 33 V C 1.133 177.211 176.094 -0.026 0.000 1.055 33 V CA -0.777 61.509 62.300 -0.023 0.000 0.930 33 V CB 0.194 32.014 31.823 -0.004 0.000 1.031 33 V HN 1.004 nan 8.190 nan 0.000 0.479 34 A N 4.976 127.781 122.820 -0.026 0.000 2.547 34 A HA 0.223 4.543 4.320 0.000 0.000 0.233 34 A C 1.230 178.824 177.584 0.017 0.000 1.067 34 A CA 0.342 52.368 52.037 -0.017 0.000 0.763 34 A CB 0.117 19.109 19.000 -0.012 0.000 1.007 34 A HN 0.879 nan 8.150 nan 0.000 0.506 35 R N 1.206 121.728 120.500 0.037 0.000 2.142 35 R HA 0.149 4.489 4.340 0.000 0.000 0.204 35 R C 2.282 178.552 176.300 -0.049 0.000 1.059 35 R CA 1.196 57.301 56.100 0.008 0.000 1.055 35 R CB -0.339 29.993 30.300 0.055 0.000 0.976 35 R HN 0.833 nan 8.270 nan 0.000 0.483 36 G N -0.489 108.334 108.800 0.038 0.000 2.479 36 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 36 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 36 G C 1.397 176.155 174.900 -0.237 0.000 1.115 36 G CA 0.849 45.953 45.100 0.007 0.000 0.757 36 G HN 0.461 nan 8.290 nan 0.000 0.560 37 G N 0.919 109.641 108.800 -0.130 0.000 2.432 37 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 37 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 37 G C 1.699 176.486 174.900 -0.188 0.000 1.135 37 G CA 0.521 45.538 45.100 -0.138 0.000 0.767 37 G HN 0.450 nan 8.290 nan 0.000 0.550 38 L N 0.484 121.584 121.223 -0.206 0.000 2.191 38 L HA -0.083 4.257 4.340 0.000 0.000 0.212 38 L C 2.670 179.393 176.870 -0.245 0.000 1.103 38 L CA 0.183 54.910 54.840 -0.188 0.000 0.769 38 L CB -0.412 41.549 42.059 -0.162 0.000 0.908 38 L HN 0.142 nan 8.230 nan 0.000 0.438 39 I N 0.525 120.836 120.570 -0.432 0.000 2.090 39 I HA -0.167 4.003 4.170 0.000 0.000 0.236 39 I C 0.065 176.051 176.117 -0.218 0.000 1.064 39 I CA 1.792 62.828 61.300 -0.441 0.000 1.324 39 I CB -2.615 34.801 38.000 -0.973 0.000 1.044 39 I HN 0.173 nan 8.210 nan 0.000 0.399 40 P HA -0.033 nan 4.420 nan 0.000 0.219 40 P C 1.651 178.903 177.300 -0.079 0.000 1.150 40 P CA 1.665 64.711 63.100 -0.089 0.000 0.814 40 P CB -0.006 31.656 31.700 -0.064 0.000 0.787 41 A N -0.263 122.500 122.820 -0.094 0.000 1.851 41 A HA -0.177 4.143 4.320 0.000 0.000 0.216 41 A C 2.347 179.897 177.584 -0.057 0.000 1.195 41 A CA 2.061 54.055 52.037 -0.072 0.000 0.622 41 A CB -1.758 17.196 19.000 -0.077 0.000 0.831 41 A HN 0.017 nan 8.150 nan 0.000 0.444 42 V N 0.283 120.166 119.914 -0.051 0.000 2.287 42 V HA -0.285 3.835 4.120 0.000 0.000 0.248 42 V C 2.741 178.904 176.094 0.115 0.000 1.053 42 V CA 2.244 64.551 62.300 0.012 0.000 1.027 42 V CB -0.852 30.985 31.823 0.024 0.000 0.646 42 V HN 0.477 nan 8.190 nan 0.000 0.447 43 R N -0.486 120.041 120.500 0.044 0.000 2.073 43 R HA -0.098 4.242 4.340 0.000 0.000 0.234 43 R C 2.285 178.582 176.300 -0.005 0.000 1.134 43 R CA 1.460 57.574 56.100 0.024 0.000 0.952 43 R CB -0.606 29.657 30.300 -0.061 0.000 0.850 43 R HN 0.440 nan 8.270 nan 0.000 0.433 44 L N 0.158 121.353 121.223 -0.047 0.000 2.141 44 L HA -0.149 4.191 4.340 0.000 0.000 0.209 44 L C 2.685 179.526 176.870 -0.047 0.000 1.094 44 L CA 0.876 55.677 54.840 -0.064 0.000 0.763 44 L CB -0.421 41.598 42.059 -0.067 0.000 0.908 44 L HN 0.203 nan 8.230 nan 0.000 0.437 45 S N -0.537 115.128 115.700 -0.059 0.000 2.359 45 S HA -0.269 4.201 4.470 0.000 0.000 0.223 45 S C 1.880 176.390 174.600 -0.150 0.000 1.039 45 S CA 1.852 59.977 58.200 -0.126 0.000 1.042 45 S CB -0.201 62.880 63.200 -0.197 0.000 0.915 45 S HN 0.508 nan 8.310 nan 0.000 0.439 46 H N 0.940 119.979 119.070 -0.052 0.000 2.293 46 H HA 0.089 4.645 4.556 0.000 0.000 0.300 46 H C 2.126 177.436 175.328 -0.030 0.000 1.082 46 H CA 1.914 57.939 56.048 -0.038 0.000 1.308 46 H CB -0.341 29.398 29.762 -0.039 0.000 1.375 46 H HN 0.363 nan 8.280 nan 0.000 0.495 47 I N 0.427 121.045 120.570 0.080 0.000 2.264 47 I HA -0.223 3.948 4.170 0.000 0.000 0.248 47 I C 0.824 176.958 176.117 0.029 0.000 1.111 47 I CA 1.184 62.506 61.300 0.038 0.000 1.382 47 I CB -0.244 37.725 38.000 -0.052 0.000 1.060 47 I HN 0.181 nan 8.210 nan 0.000 0.418 48 L N 1.346 122.568 121.223 -0.002 0.000 2.888 48 L HA 0.307 4.648 4.340 0.000 0.000 0.237 48 L C 0.914 177.775 176.870 -0.016 0.000 1.288 48 L CA -0.135 54.699 54.840 -0.010 0.000 1.110 48 L CB -0.391 41.651 42.059 -0.027 0.000 1.441 48 L HN 0.410 nan 8.230 nan 0.000 0.474 49 G N 0.217 109.015 108.800 -0.002 0.000 2.256 49 G HA2 -0.286 3.674 3.960 0.000 0.000 0.272 49 G HA3 -0.286 3.674 3.960 0.000 0.000 0.272 49 G C 0.074 174.953 174.900 -0.034 0.000 1.076 49 G CA 0.029 45.124 45.100 -0.009 0.000 0.882 49 G HN 0.696 nan 8.290 nan 0.000 0.497 50 D N -1.150 119.217 120.400 -0.056 0.000 2.755 50 D HA -0.217 4.423 4.640 0.000 0.000 0.227 50 D C 1.233 177.474 176.300 -0.098 0.000 1.211 50 D CA 1.387 55.318 54.000 -0.115 0.000 0.663 50 D CB -0.985 39.756 40.800 -0.099 0.000 0.983 50 D HN 1.355 nan 8.370 nan 0.000 0.407 51 I N -2.764 117.754 120.570 -0.087 0.000 2.638 51 I HA 0.408 4.578 4.170 0.000 0.000 0.286 51 I C -1.672 174.397 176.117 -0.080 0.000 1.088 51 I CA -1.953 59.304 61.300 -0.070 0.000 1.397 51 I CB 0.604 38.569 38.000 -0.058 0.000 1.414 51 I HN -0.182 nan 8.210 nan 0.000 0.566 52 P HA -0.018 nan 4.420 nan 0.000 0.267 52 P C -0.963 176.301 177.300 -0.060 0.000 1.195 52 P CA -0.049 63.015 63.100 -0.060 0.000 0.773 52 P CB 0.897 32.571 31.700 -0.042 0.000 0.837 53 L N 2.412 123.598 121.223 -0.062 0.000 2.404 53 L HA 0.459 4.799 4.340 0.000 0.000 0.272 53 L C -0.502 176.341 176.870 -0.046 0.000 0.980 53 L CA -0.431 54.374 54.840 -0.058 0.000 0.836 53 L CB 1.458 43.470 42.059 -0.077 0.000 1.238 53 L HN 0.235 nan 8.230 nan 0.000 0.408 54 K N 3.779 124.155 120.400 -0.039 0.000 2.203 54 K HA 0.778 5.098 4.320 0.000 0.000 0.251 54 K C -1.287 175.286 176.600 -0.045 0.000 0.944 54 K CA -0.924 55.340 56.287 -0.038 0.000 0.829 54 K CB 2.509 34.990 32.500 -0.031 0.000 1.125 54 K HN 0.403 nan 8.250 nan 0.000 0.430 55 V N 3.744 123.627 119.914 -0.052 0.000 2.459 55 V HA 0.475 4.595 4.120 0.000 0.000 0.295 55 V C -0.355 175.701 176.094 -0.065 0.000 1.029 55 V CA -0.862 61.405 62.300 -0.055 0.000 0.874 55 V CB 1.464 33.256 31.823 -0.052 0.000 0.985 55 V HN 0.691 nan 8.190 nan 0.000 0.438 56 I N 3.030 123.565 120.570 -0.057 0.000 2.545 56 I HA 0.614 4.784 4.170 0.000 0.000 0.292 56 I C -1.594 174.492 176.117 -0.052 0.000 1.040 56 I CA -0.302 60.959 61.300 -0.064 0.000 1.068 56 I CB 2.162 40.128 38.000 -0.056 0.000 1.251 56 I HN 0.644 nan 8.210 nan 0.000 0.424 57 D N 6.055 126.418 120.400 -0.062 0.000 2.593 57 D HA 0.444 5.084 4.640 0.000 0.000 0.251 57 D C -1.432 174.819 176.300 -0.080 0.000 1.140 57 D CA -0.126 53.845 54.000 -0.050 0.000 0.855 57 D CB 2.266 43.042 40.800 -0.040 0.000 1.267 57 D HN 0.157 nan 8.370 nan 0.000 0.532 58 V N 5.031 124.901 119.914 -0.073 0.000 2.378 58 V HA 0.437 4.557 4.120 0.000 0.000 0.288 58 V C 0.170 176.160 176.094 -0.172 0.000 1.016 58 V CA -0.786 61.415 62.300 -0.165 0.000 0.840 58 V CB 1.424 33.164 31.823 -0.139 0.000 0.994 58 V HN 0.342 nan 8.190 nan 0.000 0.431 59 K N 3.402 123.606 120.400 -0.327 0.000 2.185 59 K HA 0.734 5.054 4.320 0.000 0.000 0.240 59 K C -1.197 175.042 176.600 -0.601 0.000 0.983 59 K CA -0.570 55.544 56.287 -0.288 0.000 0.873 59 K CB 2.216 34.517 32.500 -0.331 0.000 1.118 59 K HN 0.403 nan 8.250 nan 0.000 0.441 60 F N 0.512 120.268 119.950 -0.324 0.000 2.556 60 F HA 0.440 4.967 4.527 0.000 0.000 0.314 60 F C -0.410 175.311 175.800 -0.132 0.000 1.106 60 F CA -0.625 57.230 58.000 -0.241 0.000 0.911 60 F CB 1.457 40.423 39.000 -0.057 0.000 1.190 60 F HN 0.350 nan 8.300 nan 0.000 0.448 61 Y N 1.177 121.581 120.300 0.174 0.000 2.576 61 Y HA 0.532 5.082 4.550 0.000 0.000 0.346 61 Y C -0.259 175.705 175.900 0.107 0.000 1.018 61 Y CA -1.489 56.678 58.100 0.110 0.000 1.050 61 Y CB 2.668 41.161 38.460 0.057 0.000 1.280 61 Y HN 0.500 nan 8.280 nan 0.000 0.474 70 K N 2.144 122.655 120.400 0.185 0.000 2.450 70 K HA 0.400 4.720 4.320 0.000 0.000 0.257 70 K C -2.649 173.940 176.600 -0.019 0.000 0.953 70 K CA -2.122 54.224 56.287 0.098 0.000 0.844 70 K CB 1.440 33.985 32.500 0.076 0.000 1.103 70 K HN 0.139 nan 8.250 nan 0.000 0.429 71 P HA 0.081 nan 4.420 nan 0.000 0.280 71 P C -0.848 176.210 177.300 -0.404 0.000 1.244 71 P CA -0.478 62.274 63.100 -0.581 0.000 0.784 71 P CB 1.238 32.605 31.700 -0.556 0.000 0.913 72 V N 1.618 121.230 119.914 -0.502 0.000 2.588 72 V HA 0.509 4.629 4.120 0.000 0.000 0.304 72 V C -0.120 175.793 176.094 -0.303 0.000 1.042 72 V CA -1.014 61.094 62.300 -0.321 0.000 0.877 72 V CB 1.818 33.468 31.823 -0.288 0.000 0.996 72 V HN 0.329 nan 8.190 nan 0.000 0.425 73 I N 4.958 125.412 120.570 -0.192 0.000 2.301 73 I HA 0.230 4.401 4.170 0.000 0.000 0.292 73 I C 1.640 177.690 176.117 -0.113 0.000 1.046 73 I CA 0.058 61.265 61.300 -0.155 0.000 1.282 73 I CB 1.817 39.745 38.000 -0.120 0.000 1.409 73 I HN 0.969 nan 8.210 nan 0.000 0.484 74 T N 3.753 118.242 114.554 -0.108 0.000 3.067 74 T HA 0.255 4.605 4.350 0.000 0.000 0.261 74 T C 0.686 175.353 174.700 -0.055 0.000 1.110 74 T CA 0.618 62.681 62.100 -0.062 0.000 1.113 74 T CB 0.142 68.984 68.868 -0.045 0.000 0.917 74 T HN 0.400 nan 8.240 nan 0.000 0.499 75 I N 3.018 123.542 120.570 -0.077 0.000 2.595 75 I HA 0.328 4.498 4.170 0.000 0.000 0.276 75 I C -2.800 173.236 176.117 -0.135 0.000 1.109 75 I CA -2.466 58.780 61.300 -0.089 0.000 1.084 75 I CB 2.398 40.358 38.000 -0.067 0.000 1.206 75 I HN -0.039 nan 8.210 nan 0.000 0.486 76 P HA 0.271 nan 4.420 nan 0.000 0.274 76 P C -0.604 176.477 177.300 -0.365 0.000 1.237 76 P CA -0.171 62.762 63.100 -0.278 0.000 0.793 76 P CB 1.126 32.614 31.700 -0.354 0.000 0.977 77 I N -1.247 119.164 120.570 -0.265 0.000 2.330 77 I HA 0.478 4.648 4.170 0.000 0.000 0.289 77 I C 0.062 176.103 176.117 -0.126 0.000 1.001 77 I CA -0.834 60.350 61.300 -0.194 0.000 1.193 77 I CB 0.580 38.529 38.000 -0.085 0.000 1.345 77 I HN 0.315 nan 8.210 nan 0.000 0.461 78 H N 3.797 122.859 119.070 -0.013 0.000 2.497 78 H HA 0.769 5.325 4.556 0.000 0.000 0.348 78 H C 0.756 176.077 175.328 -0.011 0.000 1.335 78 H CA 0.139 56.180 56.048 -0.012 0.000 1.395 78 H CB 1.438 31.194 29.762 -0.011 0.000 1.658 78 H HN 1.052 nan 8.280 nan 0.000 0.613 79 G N 0.574 109.456 108.800 0.136 0.000 2.795 79 G HA2 -0.163 3.797 3.960 0.000 0.000 0.664 79 G HA3 -0.163 3.797 3.960 0.000 0.000 0.664 79 G C -1.190 173.736 174.900 0.043 0.000 1.381 79 G CA -0.211 44.924 45.100 0.058 0.000 0.853 79 G HN 0.868 nan 8.290 nan 0.000 0.545 80 D N -1.099 119.315 120.400 0.023 0.000 2.340 80 D HA 0.586 5.226 4.640 0.000 0.000 0.243 80 D C 1.083 177.391 176.300 0.013 0.000 0.988 80 D CA -1.059 52.952 54.000 0.018 0.000 0.959 80 D CB 1.165 41.972 40.800 0.012 0.000 1.226 80 D HN 0.595 nan 8.370 nan 0.000 0.509 81 L N -0.305 120.926 121.223 0.013 0.000 2.910 81 L HA 0.239 4.579 4.340 0.000 0.000 0.252 81 L C 1.053 177.928 176.870 0.008 0.000 1.195 81 L CA -0.596 54.250 54.840 0.010 0.000 1.003 81 L CB -0.190 41.879 42.059 0.016 0.000 1.328 81 L HN 0.295 nan 8.230 nan 0.000 0.540 82 K N 1.894 122.298 120.400 0.007 0.000 2.466 82 K HA -0.100 4.221 4.320 0.000 0.000 0.278 82 K C -0.293 176.307 176.600 0.000 0.000 1.048 82 K CA 0.490 56.779 56.287 0.005 0.000 1.088 82 K CB 0.216 32.718 32.500 0.003 0.000 0.884 82 K HN 0.131 nan 8.250 nan 0.000 0.478 83 D N 2.616 123.017 120.400 0.001 0.000 2.746 83 D HA -0.163 4.477 4.640 0.000 0.000 0.236 83 D C -1.196 175.096 176.300 -0.013 0.000 1.129 83 D CA 1.196 55.194 54.000 -0.005 0.000 0.691 83 D CB -0.608 40.188 40.800 -0.007 0.000 1.077 83 D HN 0.558 nan 8.370 nan 0.000 0.432 84 K N 0.367 120.761 120.400 -0.009 0.000 2.545 84 K HA 0.358 4.679 4.320 0.000 0.000 0.252 84 K C -0.025 176.566 176.600 -0.015 0.000 0.948 84 K CA -0.679 55.595 56.287 -0.022 0.000 0.827 84 K CB 1.940 34.432 32.500 -0.014 0.000 1.128 84 K HN -0.085 nan 8.250 nan 0.000 0.429 85 R N 2.063 122.525 120.500 -0.064 0.000 2.399 85 R HA 0.124 4.464 4.340 0.000 0.000 0.324 85 R C -0.092 176.218 176.300 0.016 0.000 1.030 85 R CA -0.198 55.864 56.100 -0.064 0.000 0.984 85 R CB 0.218 30.277 30.300 -0.403 0.000 0.961 85 R HN 0.220 nan 8.270 nan 0.000 0.433 86 V N 3.846 123.849 119.914 0.147 0.000 2.716 86 V HA 0.342 4.462 4.120 0.000 0.000 0.304 86 V C -0.082 176.162 176.094 0.250 0.000 1.053 86 V CA -0.649 61.738 62.300 0.144 0.000 0.984 86 V CB 1.952 33.828 31.823 0.088 0.000 1.021 86 V HN 0.429 nan 8.190 nan 0.000 0.467 87 V N 5.734 125.755 119.914 0.178 0.000 2.525 87 V HA 0.549 4.669 4.120 0.000 0.000 0.299 87 V C -0.648 175.492 176.094 0.076 0.000 1.034 87 V CA -0.330 62.067 62.300 0.161 0.000 0.863 87 V CB 1.623 33.562 31.823 0.193 0.000 0.999 87 V HN 0.732 nan 8.190 nan 0.000 0.423 88 I N 7.021 127.626 120.570 0.057 0.000 2.331 88 I HA 0.500 4.670 4.170 0.000 0.000 0.292 88 I C -0.473 175.660 176.117 0.027 0.000 0.998 88 I CA -0.644 60.675 61.300 0.031 0.000 1.267 88 I CB 1.793 39.808 38.000 0.025 0.000 1.386 88 I HN 0.288 nan 8.210 nan 0.000 0.476 89 V N 5.479 125.398 119.914 0.008 0.000 2.495 89 V HA 0.522 4.642 4.120 0.000 0.000 0.298 89 V C -0.516 175.568 176.094 -0.016 0.000 1.031 89 V CA -0.413 61.886 62.300 -0.002 0.000 0.871 89 V CB 1.985 33.796 31.823 -0.019 0.000 0.988 89 V HN 0.669 nan 8.190 nan 0.000 0.432 90 D N 1.170 121.564 120.400 -0.011 0.000 2.596 90 D HA 0.292 4.932 4.640 0.000 0.000 0.262 90 D C 0.059 176.342 176.300 -0.028 0.000 1.210 90 D CA -0.308 53.679 54.000 -0.023 0.000 0.873 90 D CB 2.528 43.325 40.800 -0.005 0.000 1.408 90 D HN 0.585 nan 8.370 nan 0.000 0.441 91 D N -0.304 120.059 120.400 -0.062 0.000 2.085 91 D HA 0.006 4.646 4.640 0.000 0.000 0.199 91 D C 0.735 177.070 176.300 0.059 0.000 0.981 91 D CA 0.788 54.710 54.000 -0.130 0.000 0.834 91 D CB 0.100 40.626 40.800 -0.458 0.000 0.992 91 D HN 0.060 nan 8.370 nan 0.000 0.457 92 V N -0.778 119.177 119.914 0.068 0.000 2.808 92 V HA 0.451 4.571 4.120 0.000 0.000 0.308 92 V C -1.412 174.660 176.094 -0.037 0.000 1.099 92 V CA -0.904 61.424 62.300 0.047 0.000 0.920 92 V CB 2.120 33.982 31.823 0.065 0.000 1.014 92 V HN 0.230 nan 8.190 nan 0.000 0.425 93 S N 4.224 119.865 115.700 -0.098 0.000 2.409 93 S HA 0.302 4.772 4.470 0.000 0.000 0.308 93 S C 0.217 174.705 174.600 -0.187 0.000 1.080 93 S CA -0.197 57.931 58.200 -0.119 0.000 1.081 93 S CB 0.709 63.825 63.200 -0.141 0.000 1.009 93 S HN 0.960 nan 8.310 nan 0.000 0.502 94 D N 3.100 123.429 120.400 -0.118 0.000 2.648 94 D HA -0.016 4.624 4.640 0.000 0.000 0.261 94 D C 2.112 178.410 176.300 -0.003 0.000 1.261 94 D CA 1.801 55.737 54.000 -0.107 0.000 1.011 94 D CB -0.329 40.486 40.800 0.025 0.000 1.092 94 D HN 0.596 nan 8.370 nan 0.000 0.417 95 T N -3.103 111.514 114.554 0.105 0.000 2.894 95 T HA 0.289 4.639 4.350 0.000 0.000 0.258 95 T C 1.730 176.464 174.700 0.058 0.000 1.043 95 T CA 1.475 63.663 62.100 0.147 0.000 1.141 95 T CB 0.198 69.119 68.868 0.087 0.000 0.873 95 T HN 0.403 nan 8.240 nan 0.000 0.449 96 G N 1.317 110.128 108.800 0.018 0.000 2.201 96 G HA2 -0.284 3.676 3.960 0.000 0.000 0.212 96 G HA3 -0.284 3.676 3.960 0.000 0.000 0.212 96 G C 0.776 175.693 174.900 0.028 0.000 0.994 96 G CA 0.742 45.848 45.100 0.009 0.000 0.644 96 G HN 0.675 nan 8.290 nan 0.000 0.508 97 K N 0.221 120.630 120.400 0.014 0.000 2.030 97 K HA -0.219 4.102 4.320 0.000 0.000 0.222 97 K C 2.402 179.083 176.600 0.134 0.000 1.056 97 K CA 2.703 58.994 56.287 0.007 0.000 0.957 97 K CB -0.517 31.875 32.500 -0.179 0.000 0.727 97 K HN 0.347 nan 8.250 nan 0.000 0.452 98 T N 1.620 116.263 114.554 0.149 0.000 2.788 98 T HA -0.085 4.266 4.350 0.000 0.000 0.268 98 T C 1.793 176.569 174.700 0.126 0.000 1.044 98 T CA 1.296 63.535 62.100 0.232 0.000 1.139 98 T CB -0.101 68.885 68.868 0.197 0.000 0.867 98 T HN 0.187 nan 8.240 nan 0.000 0.454 99 L N 0.566 121.834 121.223 0.075 0.000 2.131 99 L HA -0.115 4.226 4.340 0.000 0.000 0.210 99 L C 2.675 179.572 176.870 0.045 0.000 1.092 99 L CA 1.391 56.258 54.840 0.045 0.000 0.759 99 L CB -0.470 41.602 42.059 0.021 0.000 0.903 99 L HN 0.367 nan 8.230 nan 0.000 0.435 100 E N -0.522 119.713 120.200 0.058 0.000 2.051 100 E HA -0.193 4.157 4.350 0.000 0.000 0.192 100 E C 2.203 178.834 176.600 0.052 0.000 0.991 100 E CA 1.286 57.716 56.400 0.052 0.000 0.799 100 E CB -0.051 29.685 29.700 0.060 0.000 0.748 100 E HN 0.234 nan 8.360 nan 0.000 0.449 101 V N 0.887 120.847 119.914 0.076 0.000 2.594 101 V HA -0.204 3.916 4.120 0.000 0.000 0.253 101 V C 2.134 178.234 176.094 0.010 0.000 1.069 101 V CA 1.145 63.469 62.300 0.039 0.000 1.082 101 V CB -0.227 31.610 31.823 0.023 0.000 0.680 101 V HN 0.142 nan 8.190 nan 0.000 0.469 102 V N -0.479 119.447 119.914 0.020 0.000 2.535 102 V HA -0.116 4.004 4.120 0.000 0.000 0.246 102 V C 2.114 178.213 176.094 0.009 0.000 1.045 102 V CA 1.523 63.827 62.300 0.006 0.000 1.058 102 V CB -0.263 31.566 31.823 0.011 0.000 0.689 102 V HN 0.423 nan 8.190 nan 0.000 0.461 103 I N -0.222 120.357 120.570 0.016 0.000 2.226 103 I HA -0.188 3.982 4.170 0.000 0.000 0.245 103 I C 2.677 178.802 176.117 0.013 0.000 1.100 103 I CA 1.310 62.619 61.300 0.015 0.000 1.374 103 I CB -0.385 37.624 38.000 0.015 0.000 1.057 103 I HN 0.319 nan 8.210 nan 0.000 0.413 104 E N 0.648 120.855 120.200 0.012 0.000 2.058 104 E HA -0.231 4.119 4.350 0.000 0.000 0.194 104 E C 2.093 178.696 176.600 0.005 0.000 0.997 104 E CA 1.123 57.529 56.400 0.009 0.000 0.801 104 E CB -0.236 29.469 29.700 0.009 0.000 0.746 104 E HN 0.410 nan 8.360 nan 0.000 0.450 105 E N 0.528 120.728 120.200 -0.001 0.000 2.110 105 E HA -0.106 4.244 4.350 0.000 0.000 0.193 105 E C 2.249 178.850 176.600 0.002 0.000 0.988 105 E CA 0.413 56.809 56.400 -0.005 0.000 0.804 105 E CB -0.048 29.640 29.700 -0.019 0.000 0.745 105 E HN 0.064 nan 8.360 nan 0.000 0.458 106 V N 1.059 120.977 119.914 0.006 0.000 2.427 106 V HA -0.219 3.901 4.120 0.000 0.000 0.248 106 V C 2.287 178.391 176.094 0.017 0.000 1.051 106 V CA 1.590 63.898 62.300 0.013 0.000 1.048 106 V CB -0.272 31.562 31.823 0.018 0.000 0.666 106 V HN 0.186 nan 8.190 nan 0.000 0.456 107 K N 0.088 120.498 120.400 0.016 0.000 2.057 107 K HA -0.161 4.160 4.320 0.000 0.000 0.206 107 K C 2.146 178.755 176.600 0.014 0.000 1.050 107 K CA 1.120 57.417 56.287 0.016 0.000 0.935 107 K CB -0.173 32.336 32.500 0.015 0.000 0.715 107 K HN 0.259 nan 8.250 nan 0.000 0.439 108 K N 1.007 121.415 120.400 0.012 0.000 2.585 108 K HA -0.062 4.259 4.320 0.000 0.000 0.194 108 K C 0.983 177.592 176.600 0.015 0.000 1.037 108 K CA 0.612 56.906 56.287 0.012 0.000 0.964 108 K CB 0.167 32.673 32.500 0.010 0.000 0.787 108 K HN 0.122 nan 8.250 nan 0.000 0.488 109 L N -1.281 119.952 121.223 0.016 0.000 2.858 109 L HA 0.249 4.589 4.340 0.000 0.000 0.251 109 L C 0.772 177.651 176.870 0.016 0.000 1.149 109 L CA 0.222 55.073 54.840 0.019 0.000 0.955 109 L CB 1.055 43.127 42.059 0.022 0.000 1.289 109 L HN 0.339 nan 8.230 nan 0.000 0.542 110 G N 0.752 109.561 108.800 0.016 0.000 2.131 110 G HA2 -0.224 3.737 3.960 0.000 0.000 0.223 110 G HA3 -0.224 3.737 3.960 0.000 0.000 0.223 110 G C 0.427 175.338 174.900 0.018 0.000 0.990 110 G CA -0.111 44.998 45.100 0.015 0.000 0.671 110 G HN 0.426 nan 8.290 nan 0.000 0.521 111 A N 0.292 123.125 122.820 0.022 0.000 2.573 111 A HA 0.436 4.756 4.320 0.000 0.000 0.250 111 A C 1.523 179.128 177.584 0.034 0.000 1.049 111 A CA 1.728 53.783 52.037 0.031 0.000 0.767 111 A CB 0.173 19.196 19.000 0.039 0.000 0.965 111 A HN 0.857 nan 8.150 nan 0.000 0.514 112 K N 1.865 122.285 120.400 0.033 0.000 2.009 112 K HA -0.123 4.197 4.320 0.000 0.000 0.210 112 K C 0.624 177.258 176.600 0.056 0.000 1.049 112 K CA 1.897 58.204 56.287 0.033 0.000 0.929 112 K CB 0.035 32.547 32.500 0.020 0.000 0.714 112 K HN 0.830 nan 8.250 nan 0.000 0.440 113 E N -0.486 119.767 120.200 0.090 0.000 2.383 113 E HA 0.412 4.763 4.350 0.000 0.000 0.275 113 E C -1.557 175.147 176.600 0.173 0.000 0.918 113 E CA -0.711 55.773 56.400 0.139 0.000 0.764 113 E CB 1.734 31.567 29.700 0.220 0.000 1.252 113 E HN 0.156 nan 8.360 nan 0.000 0.449 114 I N 2.508 123.153 120.570 0.124 0.000 2.533 114 I HA 0.432 4.603 4.170 0.000 0.000 0.290 114 I C -0.758 175.359 176.117 -0.000 0.000 1.056 114 I CA -0.837 60.517 61.300 0.091 0.000 1.057 114 I CB 1.960 39.988 38.000 0.047 0.000 1.240 114 I HN 0.221 nan 8.210 nan 0.000 0.423 115 K N 5.556 125.938 120.400 -0.030 0.000 2.385 115 K HA 0.719 5.039 4.320 0.000 0.000 0.248 115 K C -1.308 175.285 176.600 -0.013 0.000 0.955 115 K CA -0.432 55.767 56.287 -0.145 0.000 0.816 115 K CB 2.262 34.494 32.500 -0.446 0.000 1.250 115 K HN 0.445 nan 8.250 nan 0.000 0.434 116 I N 1.958 122.529 120.570 0.001 0.000 2.436 116 I HA 0.577 4.747 4.170 0.000 0.000 0.289 116 I C -0.850 175.348 176.117 0.135 0.000 1.010 116 I CA -1.054 60.275 61.300 0.049 0.000 1.098 116 I CB 2.039 40.047 38.000 0.014 0.000 1.266 116 I HN 0.582 nan 8.210 nan 0.000 0.434 117 A N 5.772 128.672 122.820 0.133 0.000 2.343 117 A HA 0.805 5.125 4.320 0.000 0.000 0.316 117 A C -1.008 176.630 177.584 0.091 0.000 1.104 117 A CA -0.342 51.788 52.037 0.155 0.000 0.768 117 A CB 1.303 20.354 19.000 0.084 0.000 1.213 117 A HN 0.779 nan 8.150 nan 0.000 0.456 118 C N 1.367 120.737 119.300 0.116 0.000 3.080 118 C HA 0.494 4.954 4.460 0.000 0.000 0.307 118 C C 1.675 176.740 174.990 0.125 0.000 1.311 118 C CA -0.511 58.562 59.018 0.091 0.000 1.533 118 C CB 1.438 29.217 27.740 0.065 0.000 1.970 118 C HN 0.965 nan 8.230 nan 0.000 0.467 119 L N 1.278 122.584 121.223 0.137 0.000 2.095 119 L HA 0.223 4.563 4.340 0.000 0.000 0.204 119 L C 1.045 178.076 176.870 0.267 0.000 1.080 119 L CA 1.368 56.331 54.840 0.205 0.000 0.759 119 L CB -0.351 41.907 42.059 0.331 0.000 0.914 119 L HN 0.820 nan 8.230 nan 0.000 0.439 120 A N -0.227 122.735 122.820 0.236 0.000 2.564 120 A HA 0.831 5.151 4.320 0.000 0.000 0.288 120 A C -1.083 176.428 177.584 -0.120 0.000 1.164 120 A CA -0.524 51.598 52.037 0.142 0.000 0.712 120 A CB 1.840 20.960 19.000 0.199 0.000 1.303 120 A HN 0.122 nan 8.150 nan 0.000 0.418 121 M N -0.574 118.834 119.600 -0.319 0.000 2.414 121 M HA 0.618 5.099 4.480 0.000 0.000 0.287 121 M C -1.553 174.439 176.300 -0.513 0.000 1.181 121 M CA -0.641 54.371 55.300 -0.480 0.000 0.933 121 M CB 1.913 34.050 32.600 -0.771 0.000 1.732 121 M HN 0.248 nan 8.290 nan 0.000 0.486 122 K N 2.495 122.522 120.400 -0.621 0.000 2.174 122 K HA 0.414 4.734 4.320 0.000 0.000 0.275 122 K C -2.032 174.033 176.600 -0.892 0.000 1.015 122 K CA -1.954 53.755 56.287 -0.962 0.000 0.933 122 K CB 1.102 32.664 32.500 -1.563 0.000 1.025 122 K HN 0.472 nan 8.250 nan 0.000 0.463 123 P HA -0.150 nan 4.420 nan 0.000 0.218 123 P C 0.612 177.817 177.300 -0.158 0.000 1.146 123 P CA 1.437 64.357 63.100 -0.300 0.000 0.813 123 P CB -0.083 31.564 31.700 -0.088 0.000 0.778 124 W N -0.744 120.527 121.300 -0.047 0.000 3.400 124 W HA 0.416 5.076 4.660 0.000 0.000 0.347 124 W C 0.303 176.796 176.519 -0.042 0.000 1.218 124 W CA -0.669 56.654 57.345 -0.037 0.000 1.837 124 W CB -1.519 27.924 29.460 -0.028 0.000 1.067 124 W HN -0.257 nan 8.180 nan 0.000 0.701 125 T N 1.365 115.814 114.554 -0.175 0.000 2.918 125 T HA 0.119 4.470 4.350 0.000 0.000 0.302 125 T C 1.493 176.187 174.700 -0.010 0.000 1.045 125 T CA 0.739 62.785 62.100 -0.090 0.000 1.114 125 T CB 1.053 69.793 68.868 -0.215 0.000 0.965 125 T HN 0.284 nan 8.240 nan 0.000 0.540 126 S N 2.445 118.157 115.700 0.020 0.000 2.527 126 S HA 0.097 4.567 4.470 0.000 0.000 0.222 126 S C 0.467 175.064 174.600 -0.005 0.000 0.985 126 S CA -0.109 58.102 58.200 0.019 0.000 0.921 126 S CB 0.197 63.416 63.200 0.031 0.000 0.772 126 S HN 0.456 nan 8.310 nan 0.000 0.529 127 V N 2.792 122.691 119.914 -0.026 0.000 2.266 127 V HA 0.365 4.485 4.120 0.000 0.000 0.266 127 V C -0.334 175.723 176.094 -0.061 0.000 1.036 127 V CA -0.779 61.501 62.300 -0.032 0.000 0.828 127 V CB 1.007 32.818 31.823 -0.019 0.000 1.081 127 V HN 0.258 nan 8.190 nan 0.000 0.449 128 V N 6.567 126.446 119.914 -0.059 0.000 2.421 128 V HA 0.150 4.270 4.120 0.000 0.000 0.271 128 V C -1.698 174.381 176.094 -0.024 0.000 1.031 128 V CA -1.001 61.260 62.300 -0.066 0.000 1.032 128 V CB 0.655 32.459 31.823 -0.031 0.000 1.009 128 V HN 0.649 nan 8.190 nan 0.000 0.477 129 P HA 0.092 nan 4.420 nan 0.000 0.267 129 P C 0.239 177.555 177.300 0.026 0.000 1.200 129 P CA -0.051 63.081 63.100 0.053 0.000 0.772 129 P CB 0.611 32.389 31.700 0.130 0.000 0.855 130 D N -0.114 120.214 120.400 -0.119 0.000 2.224 130 D HA -0.062 4.578 4.640 0.000 0.000 0.205 130 D C -0.291 175.639 176.300 -0.616 0.000 0.965 130 D CA 1.477 55.212 54.000 -0.440 0.000 0.852 130 D CB -0.155 40.243 40.800 -0.670 0.000 0.947 130 D HN 0.449 nan 8.370 nan 0.000 0.494 131 Y N -0.946 119.344 120.300 -0.016 0.000 2.441 131 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 131 Y C -0.795 175.122 175.900 0.030 0.000 1.061 131 Y CA -1.715 56.344 58.100 -0.068 0.000 1.032 131 Y CB 0.934 39.343 38.460 -0.084 0.000 1.266 131 Y HN -0.126 nan 8.280 nan 0.000 0.441 132 Y N -1.574 118.756 120.300 0.049 0.000 2.689 132 Y HA 0.744 5.295 4.550 0.000 0.000 0.333 132 Y C -1.294 174.542 175.900 -0.107 0.000 1.208 132 Y CA -1.321 56.764 58.100 -0.025 0.000 1.055 132 Y CB 0.520 38.961 38.460 -0.031 0.000 1.304 132 Y HN 0.276 nan 8.280 nan 0.000 0.455 133 V N -0.290 119.613 119.914 -0.017 0.000 3.090 133 V HA 0.291 4.411 4.120 0.000 0.000 0.237 133 V C -0.419 175.467 176.094 -0.348 0.000 1.209 133 V CA 0.236 62.312 62.300 -0.373 0.000 1.209 133 V CB 0.195 31.587 31.823 -0.717 0.000 0.971 133 V HN 0.616 nan 8.190 nan 0.000 0.477 134 F N 0.980 121.065 119.950 0.224 0.000 2.436 134 F HA 0.631 5.159 4.527 0.000 0.000 0.340 134 F C 0.364 176.214 175.800 0.084 0.000 1.113 134 F CA -0.534 57.538 58.000 0.119 0.000 1.022 134 F CB 1.305 40.319 39.000 0.023 0.000 1.128 134 F HN -0.149 nan 8.300 nan 0.000 0.466 135 R N 2.256 122.904 120.500 0.247 0.000 2.337 135 R HA 0.552 4.892 4.340 0.000 0.000 0.319 135 R C -1.026 175.269 176.300 -0.008 0.000 0.954 135 R CA -0.118 56.016 56.100 0.056 0.000 0.840 135 R CB 1.551 31.928 30.300 0.129 0.000 1.164 135 R HN 0.798 nan 8.270 nan 0.000 0.472 136 T N 1.136 115.622 114.554 -0.113 0.000 2.843 136 T HA 0.258 4.608 4.350 0.000 0.000 0.302 136 T C -0.189 174.411 174.700 -0.167 0.000 1.232 136 T CA -0.518 61.515 62.100 -0.111 0.000 1.009 136 T CB 1.848 70.640 68.868 -0.126 0.000 1.254 136 T HN 0.704 nan 8.240 nan 0.000 0.504 137 E N 0.429 120.599 120.200 -0.052 0.000 2.526 137 E HA 0.209 4.559 4.350 0.000 0.000 0.208 137 E C 0.027 176.732 176.600 0.174 0.000 0.997 137 E CA -0.073 56.379 56.400 0.086 0.000 0.961 137 E CB 0.776 30.613 29.700 0.227 0.000 1.030 137 E HN 0.394 nan 8.360 nan 0.000 0.483 138 K N 0.604 121.035 120.400 0.051 0.000 2.109 138 K HA 0.162 4.483 4.320 0.000 0.000 0.243 138 K C -0.254 176.377 176.600 0.051 0.000 1.006 138 K CA -0.719 55.606 56.287 0.064 0.000 0.917 138 K CB 1.226 33.723 32.500 -0.004 0.000 1.081 138 K HN -0.002 nan 8.250 nan 0.000 0.468 139 W N 3.089 124.326 121.300 -0.106 0.000 2.190 139 W HA 0.219 4.879 4.660 0.000 0.000 0.330 139 W C -0.918 175.422 176.519 -0.299 0.000 1.299 139 W CA -0.242 57.009 57.345 -0.156 0.000 1.215 139 W CB 0.345 29.722 29.460 -0.140 0.000 1.147 139 W HN 0.399 nan 8.180 nan 0.000 0.563 140 I N 5.748 125.777 120.570 -0.903 0.000 2.377 140 I HA 0.147 4.318 4.170 0.000 0.000 0.293 140 I C -0.411 175.080 176.117 -1.043 0.000 0.987 140 I CA -0.946 59.788 61.300 -0.943 0.000 1.185 140 I CB 1.714 39.041 38.000 -1.121 0.000 1.341 140 I HN -0.061 nan 8.210 nan 0.000 0.455 141 V N 7.118 126.523 119.914 -0.849 0.000 2.328 141 V HA 0.330 4.450 4.120 0.000 0.000 0.278 141 V C -0.121 175.544 176.094 -0.714 0.000 1.021 141 V CA -0.465 61.459 62.300 -0.627 0.000 0.838 141 V CB 0.699 32.151 31.823 -0.618 0.000 0.999 141 V HN 0.386 nan 8.190 nan 0.000 0.447 142 F N 5.867 125.424 119.950 -0.655 0.000 2.382 142 F HA 0.314 4.841 4.527 0.000 0.000 0.331 142 F C -0.921 174.346 175.800 -0.890 0.000 1.121 142 F CA -1.759 55.634 58.000 -1.011 0.000 1.183 142 F CB 0.596 38.428 39.000 -1.947 0.000 1.207 142 F HN 0.357 nan 8.300 nan 0.000 0.555 143 P HA -0.209 nan 4.420 nan 0.000 0.218 143 P C 0.664 177.805 177.300 -0.265 0.000 1.146 143 P CA 1.634 64.343 63.100 -0.652 0.000 0.820 143 P CB -0.183 30.517 31.700 -1.667 0.000 0.778 144 W N -0.788 120.427 121.300 -0.141 0.000 3.353 144 W HA 0.356 5.016 4.660 0.000 0.000 0.304 144 W C -0.096 176.492 176.519 0.116 0.000 1.273 144 W CA -0.463 56.964 57.345 0.136 0.000 1.773 144 W CB -0.851 28.736 29.460 0.211 0.000 1.095 144 W HN -0.123 nan 8.180 nan 0.000 0.676 145 E N 1.383 121.516 120.200 -0.113 0.000 2.214 145 E HA 0.248 4.598 4.350 0.000 0.000 0.274 145 E C -0.470 176.130 176.600 -0.001 0.000 0.977 145 E CA -0.781 55.620 56.400 0.002 0.000 0.827 145 E CB 1.326 31.006 29.700 -0.033 0.000 1.130 145 E HN -0.063 nan 8.360 nan 0.000 0.394 146 E N 1.002 121.222 120.200 0.033 0.000 2.314 146 E HA 0.325 4.676 4.350 0.000 0.000 0.262 146 E C -0.942 175.750 176.600 0.153 0.000 1.093 146 E CA -0.253 56.102 56.400 -0.076 0.000 0.908 146 E CB 0.507 30.208 29.700 0.000 0.000 1.091 146 E HN 0.189 nan 8.360 nan 0.000 0.425 147 F N 0.388 120.390 119.950 0.087 0.000 2.483 147 F HA 0.510 5.037 4.527 0.000 0.000 0.329 147 F C -1.690 174.144 175.800 0.055 0.000 1.064 147 F CA -2.887 55.164 58.000 0.085 0.000 0.986 147 F CB -0.279 38.785 39.000 0.106 0.000 1.218 147 F HN 0.235 nan 8.300 nan 0.000 0.484 148 P HA 0.513 nan 4.420 nan 0.000 0.286 148 P C -1.251 176.114 177.300 0.109 0.000 1.261 148 P CA -0.505 62.668 63.100 0.122 0.000 0.821 148 P CB 1.338 33.070 31.700 0.052 0.000 1.013 149 V N 3.980 123.939 119.914 0.075 0.000 2.398 149 V HA 0.234 4.355 4.120 0.000 0.000 0.286 149 V C 0.139 176.252 176.094 0.032 0.000 1.026 149 V CA -0.699 61.637 62.300 0.060 0.000 0.868 149 V CB 1.201 33.057 31.823 0.055 0.000 0.982 149 V HN 0.405 nan 8.190 nan 0.000 0.443 150 I N 4.906 125.489 120.570 0.023 0.000 2.308 150 I HA 0.353 4.524 4.170 0.000 0.000 0.293 150 I C 0.720 176.842 176.117 0.008 0.000 1.078 150 I CA 0.223 61.527 61.300 0.008 0.000 1.292 150 I CB -0.088 37.912 38.000 -0.001 0.000 1.423 150 I HN 0.709 nan 8.210 nan 0.000 0.493 151 E N 5.408 125.612 120.200 0.007 0.000 2.700 151 E HA 0.486 4.836 4.350 0.000 0.000 0.253 151 E C -0.192 176.409 176.600 0.002 0.000 1.175 151 E CA -0.811 55.593 56.400 0.006 0.000 1.010 151 E CB 1.578 31.282 29.700 0.008 0.000 1.284 151 E HN 0.431 nan 8.360 nan 0.000 0.557 152 K N 0.000 120.401 120.400 0.002 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 152 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543