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 3ggx_1_E DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.794 120.607 119.800 0.021 0.000 2.397 2 Q HA 0.574 4.914 4.340 0.000 0.000 0.260 2 Q C -1.147 174.872 176.000 0.030 0.000 1.002 2 Q CA -0.408 55.408 55.803 0.022 0.000 0.716 2 Q CB 0.700 29.454 28.738 0.027 0.000 1.258 2 Q HN 0.368 nan 8.270 nan 0.000 0.477 3 I N 3.340 123.924 120.570 0.024 0.000 2.321 3 I HA 0.251 4.421 4.170 0.000 0.000 0.291 3 I C 0.917 177.054 176.117 0.033 0.000 0.998 3 I CA -0.565 60.754 61.300 0.032 0.000 1.227 3 I CB 1.562 39.574 38.000 0.020 0.000 1.368 3 I HN 0.565 nan 8.210 nan 0.000 0.466 4 T N 3.919 118.511 114.554 0.064 0.000 2.754 4 T HA 0.423 4.773 4.350 0.000 0.000 0.286 4 T C 0.430 175.144 174.700 0.022 0.000 0.997 4 T CA -0.415 61.721 62.100 0.061 0.000 0.982 4 T CB 1.136 70.129 68.868 0.209 0.000 1.027 4 T HN 0.532 nan 8.240 nan 0.000 0.529 5 L N -0.241 120.918 121.223 -0.107 0.000 3.069 5 L HA 0.332 4.672 4.340 0.000 0.000 0.271 5 L C 1.207 177.996 176.870 -0.136 0.000 1.201 5 L CA -0.595 54.167 54.840 -0.130 0.000 1.015 5 L CB -0.051 41.897 42.059 -0.186 0.000 1.371 5 L HN 0.756 nan 8.230 nan 0.000 0.574 6 W N 0.707 122.001 121.300 -0.010 0.000 2.363 6 W HA -0.115 4.545 4.660 0.000 0.000 0.296 6 W C 1.257 177.770 176.519 -0.011 0.000 1.212 6 W CA 0.277 57.616 57.345 -0.011 0.000 1.260 6 W CB -0.219 29.237 29.460 -0.007 0.000 1.131 6 W HN 0.139 nan 8.180 nan 0.000 0.530 7 Q N -0.312 119.613 119.800 0.209 0.000 2.193 7 Q HA 0.368 4.709 4.340 0.000 0.000 0.246 7 Q C 0.024 176.058 176.000 0.056 0.000 0.959 7 Q CA -0.676 55.194 55.803 0.111 0.000 0.904 7 Q CB 0.745 29.540 28.738 0.094 0.000 1.238 7 Q HN -0.073 nan 8.270 nan 0.000 0.469 8 R N 1.549 122.070 120.500 0.034 0.000 2.643 8 R HA 0.166 4.506 4.340 0.000 0.000 0.270 8 R C -1.875 174.432 176.300 0.012 0.000 1.061 8 R CA -1.262 54.845 56.100 0.013 0.000 1.107 8 R CB 0.165 30.469 30.300 0.007 0.000 0.999 8 R HN 0.400 nan 8.270 nan 0.000 0.460 9 P HA 0.102 nan 4.420 nan 0.000 0.225 9 P C -0.764 176.536 177.300 0.001 0.000 1.813 9 P CA 0.066 63.167 63.100 0.002 0.000 1.013 9 P CB 0.017 31.713 31.700 -0.007 0.000 1.961 10 L N 1.825 123.051 121.223 0.006 0.000 2.349 10 L HA 0.464 4.804 4.340 0.000 0.000 0.275 10 L C 0.893 177.768 176.870 0.007 0.000 1.115 10 L CA -0.319 54.523 54.840 0.004 0.000 0.820 10 L CB 1.051 43.113 42.059 0.005 0.000 1.135 10 L HN 0.093 nan 8.230 nan 0.000 0.445 11 V N -0.315 119.602 119.914 0.006 0.000 3.216 11 V HA 0.546 4.667 4.120 0.000 0.000 0.302 11 V C -0.410 175.689 176.094 0.008 0.000 1.286 11 V CA -0.619 61.687 62.300 0.009 0.000 1.048 11 V CB 2.249 34.079 31.823 0.011 0.000 1.081 11 V HN 0.601 nan 8.190 nan 0.000 0.442 12 T N 4.338 118.899 114.554 0.012 0.000 2.806 12 T HA 0.712 5.062 4.350 0.000 0.000 0.290 12 T C 0.036 174.743 174.700 0.013 0.000 0.966 12 T CA 0.170 62.276 62.100 0.009 0.000 1.060 12 T CB 0.512 69.385 68.868 0.009 0.000 0.927 12 T HN 0.989 nan 8.240 nan 0.000 0.485 13 I N -0.236 120.338 120.570 0.007 0.000 3.023 13 I HA 0.759 4.929 4.170 0.000 0.000 0.312 13 I C -0.559 175.560 176.117 0.003 0.000 1.056 13 I CA -1.291 60.014 61.300 0.008 0.000 1.033 13 I CB 2.100 40.102 38.000 0.003 0.000 1.233 13 I HN 0.341 nan 8.210 nan 0.000 0.462 14 K N 3.950 124.352 120.400 0.003 0.000 2.463 14 K HA 0.656 4.976 4.320 0.000 0.000 0.255 14 K C -1.957 174.639 176.600 -0.007 0.000 0.942 14 K CA -0.649 55.636 56.287 -0.003 0.000 0.814 14 K CB 2.336 34.836 32.500 0.000 0.000 1.122 14 K HN 0.845 nan 8.250 nan 0.000 0.425 15 I N 2.392 122.952 120.570 -0.016 0.000 2.607 15 I HA 0.369 4.539 4.170 0.000 0.000 0.290 15 I C 0.318 176.416 176.117 -0.031 0.000 1.129 15 I CA 0.102 61.388 61.300 -0.024 0.000 1.042 15 I CB 1.819 39.800 38.000 -0.032 0.000 1.242 15 I HN 0.893 nan 8.210 nan 0.000 0.421 16 G N 4.605 113.386 108.800 -0.030 0.000 2.249 16 G HA2 -0.141 3.820 3.960 0.000 0.000 0.273 16 G HA3 -0.141 3.820 3.960 0.000 0.000 0.273 16 G C 1.038 175.925 174.900 -0.023 0.000 1.036 16 G CA 0.468 45.548 45.100 -0.032 0.000 0.824 16 G HN 2.128 nan 8.290 nan 0.000 0.504 17 G N -2.060 106.731 108.800 -0.016 0.000 2.168 17 G HA2 -0.260 3.700 3.960 0.000 0.000 0.263 17 G HA3 -0.260 3.700 3.960 0.000 0.000 0.263 17 G C 0.256 175.148 174.900 -0.013 0.000 0.977 17 G CA 1.277 46.369 45.100 -0.012 0.000 0.659 17 G HN 1.195 nan 8.290 nan 0.000 0.533 18 Q N -0.669 119.120 119.800 -0.017 0.000 2.266 18 Q HA 0.712 5.052 4.340 0.000 0.000 0.261 18 Q C 0.195 176.186 176.000 -0.014 0.000 0.985 18 Q CA -0.849 54.944 55.803 -0.017 0.000 0.873 18 Q CB 1.951 30.675 28.738 -0.024 0.000 1.306 18 Q HN 0.277 nan 8.270 nan 0.000 0.447 19 L N 2.191 123.407 121.223 -0.011 0.000 2.326 19 L HA 0.431 4.771 4.340 0.000 0.000 0.278 19 L C -0.261 176.602 176.870 -0.011 0.000 1.092 19 L CA 0.043 54.878 54.840 -0.009 0.000 0.810 19 L CB 0.703 42.759 42.059 -0.005 0.000 1.153 19 L HN 0.498 nan 8.230 nan 0.000 0.439 20 K N 2.105 122.499 120.400 -0.010 0.000 2.512 20 K HA 0.363 4.683 4.320 0.000 0.000 0.263 20 K C -1.279 175.317 176.600 -0.007 0.000 0.966 20 K CA -0.838 55.443 56.287 -0.011 0.000 0.851 20 K CB 2.757 35.246 32.500 -0.017 0.000 1.395 20 K HN 0.433 nan 8.250 nan 0.000 0.440 21 E N 0.894 121.090 120.200 -0.007 0.000 2.266 21 E HA 0.611 4.961 4.350 0.000 0.000 0.277 21 E C -1.547 175.049 176.600 -0.007 0.000 1.018 21 E CA -0.577 55.820 56.400 -0.005 0.000 0.840 21 E CB 1.333 31.031 29.700 -0.004 0.000 1.082 21 E HN 0.603 nan 8.360 nan 0.000 0.395 22 A N 3.687 126.504 122.820 -0.005 0.000 2.572 22 A HA 0.461 4.781 4.320 0.000 0.000 0.295 22 A C -1.771 175.809 177.584 -0.006 0.000 1.072 22 A CA -0.805 51.228 52.037 -0.007 0.000 0.691 22 A CB 1.232 20.227 19.000 -0.008 0.000 1.291 22 A HN 0.581 nan 8.150 nan 0.000 0.404 23 L N 1.841 123.059 121.223 -0.009 0.000 2.319 23 L HA 0.500 4.841 4.340 0.000 0.000 0.280 23 L C -0.621 176.242 176.870 -0.012 0.000 1.099 23 L CA -0.056 54.778 54.840 -0.010 0.000 0.828 23 L CB 0.313 42.364 42.059 -0.013 0.000 1.150 23 L HN 0.553 nan 8.230 nan 0.000 0.442 24 L N 5.052 126.268 121.223 -0.012 0.000 2.278 24 L HA 0.295 4.635 4.340 0.000 0.000 0.287 24 L C -0.390 176.469 176.870 -0.018 0.000 1.072 24 L CA -0.216 54.615 54.840 -0.015 0.000 0.819 24 L CB 0.625 42.674 42.059 -0.017 0.000 1.176 24 L HN 0.584 nan 8.230 nan 0.000 0.435 25 D N 1.938 122.327 120.400 -0.018 0.000 2.432 25 D HA 0.080 4.720 4.640 0.000 0.000 0.265 25 D C 1.283 177.570 176.300 -0.021 0.000 1.160 25 D CA -0.418 53.570 54.000 -0.021 0.000 0.911 25 D CB 1.175 41.962 40.800 -0.022 0.000 1.052 25 D HN 0.586 nan 8.370 nan 0.000 0.508 26 T N -0.513 114.028 114.554 -0.022 0.000 3.025 26 T HA -0.037 4.314 4.350 0.000 0.000 0.270 26 T C 1.688 176.376 174.700 -0.020 0.000 1.126 26 T CA 0.724 62.813 62.100 -0.018 0.000 1.105 26 T CB -0.042 68.816 68.868 -0.017 0.000 0.884 26 T HN 0.289 nan 8.240 nan 0.000 0.522 27 G N 0.379 109.164 108.800 -0.026 0.000 2.985 27 G HA2 0.515 4.475 3.960 0.000 0.000 0.209 27 G HA3 0.515 4.475 3.960 0.000 0.000 0.209 27 G C 0.326 175.210 174.900 -0.027 0.000 1.165 27 G CA 0.020 45.102 45.100 -0.030 0.000 0.776 27 G HN 0.845 nan 8.290 nan 0.000 0.541 28 A N 0.137 122.944 122.820 -0.022 0.000 2.330 28 A HA 0.570 4.890 4.320 0.000 0.000 0.313 28 A C 0.360 177.937 177.584 -0.011 0.000 1.124 28 A CA -0.496 51.529 52.037 -0.020 0.000 0.774 28 A CB 1.253 20.240 19.000 -0.020 0.000 1.198 28 A HN -0.010 nan 8.150 nan 0.000 0.465 29 D N 0.739 121.134 120.400 -0.008 0.000 2.144 29 D HA -0.038 4.602 4.640 0.000 0.000 0.200 29 D C -0.056 176.248 176.300 0.006 0.000 0.978 29 D CA 1.661 55.662 54.000 0.002 0.000 0.833 29 D CB 0.222 41.026 40.800 0.007 0.000 0.961 29 D HN 0.600 nan 8.370 nan 0.000 0.470 30 D N -0.673 119.731 120.400 0.006 0.000 2.299 30 D HA 0.232 4.872 4.640 0.000 0.000 0.243 30 D C -0.354 175.951 176.300 0.008 0.000 0.982 30 D CA -0.263 53.745 54.000 0.013 0.000 0.924 30 D CB 1.490 42.302 40.800 0.019 0.000 1.238 30 D HN -0.261 nan 8.370 nan 0.000 0.484 31 T N 0.662 115.224 114.554 0.013 0.000 2.729 31 T HA 0.346 4.697 4.350 0.000 0.000 0.296 31 T C -0.330 174.376 174.700 0.010 0.000 0.928 31 T CA -0.335 61.771 62.100 0.009 0.000 1.045 31 T CB 0.471 69.346 68.868 0.012 0.000 0.902 31 T HN 0.144 nan 8.240 nan 0.000 0.500 32 V N 7.034 126.948 119.914 -0.000 0.000 2.483 32 V HA 0.673 4.793 4.120 0.000 0.000 0.297 32 V C -1.137 174.949 176.094 -0.013 0.000 1.027 32 V CA -0.767 61.531 62.300 -0.003 0.000 0.855 32 V CB 0.988 32.808 31.823 -0.006 0.000 0.995 32 V HN 0.770 nan 8.190 nan 0.000 0.424 33 L N 5.240 126.452 121.223 -0.018 0.000 2.330 33 L HA 0.644 4.984 4.340 0.000 0.000 0.271 33 L C 0.428 177.275 176.870 -0.038 0.000 1.013 33 L CA -0.771 54.051 54.840 -0.031 0.000 0.816 33 L CB 2.116 44.148 42.059 -0.044 0.000 1.287 33 L HN 0.649 nan 8.230 nan 0.000 0.435 34 E N 1.012 121.189 120.200 -0.038 0.000 2.410 34 E HA 0.044 4.394 4.350 0.000 0.000 0.255 34 E C -0.453 176.116 176.600 -0.051 0.000 1.194 34 E CA -0.672 55.705 56.400 -0.039 0.000 0.955 34 E CB 0.444 30.125 29.700 -0.032 0.000 0.988 34 E HN 0.330 nan 8.360 nan 0.000 0.461 35 E N 1.440 121.610 120.200 -0.050 0.000 2.820 35 E HA -0.085 4.265 4.350 0.000 0.000 0.251 35 E C -0.165 176.399 176.600 -0.060 0.000 0.944 35 E CA 0.999 57.365 56.400 -0.057 0.000 0.955 35 E CB -0.074 29.600 29.700 -0.043 0.000 0.904 35 E HN 0.425 nan 8.360 nan 0.000 0.513 36 M N -0.430 119.122 119.600 -0.080 0.000 2.949 36 M HA 0.579 5.060 4.480 0.000 0.000 0.270 36 M C -0.955 175.277 176.300 -0.113 0.000 1.221 36 M CA -0.821 54.427 55.300 -0.086 0.000 0.818 36 M CB 1.379 33.922 32.600 -0.095 0.000 1.635 36 M HN 0.169 nan 8.290 nan 0.000 0.492 37 S N 1.415 117.054 115.700 -0.102 0.000 2.475 37 S HA 0.913 5.383 4.470 0.000 0.000 0.298 37 S C -0.810 173.696 174.600 -0.156 0.000 1.119 37 S CA -0.743 57.395 58.200 -0.104 0.000 1.085 37 S CB 0.820 63.993 63.200 -0.044 0.000 1.028 37 S HN 0.645 nan 8.310 nan 0.000 0.489 38 L N 2.151 123.247 121.223 -0.212 0.000 2.403 38 L HA 0.662 5.003 4.340 0.000 0.000 0.253 38 L C -2.188 174.620 176.870 -0.104 0.000 1.045 38 L CA -1.805 52.875 54.840 -0.267 0.000 0.845 38 L CB 2.307 43.968 42.059 -0.663 0.000 1.447 38 L HN 0.548 nan 8.230 nan 0.000 0.411 39 P HA 0.561 nan 4.420 nan 0.000 0.281 39 P C -0.189 177.230 177.300 0.199 0.000 1.281 39 P CA 0.031 63.177 63.100 0.077 0.000 0.811 39 P CB 1.466 33.196 31.700 0.050 0.000 1.154 40 G N 0.318 109.230 108.800 0.187 0.000 2.760 40 G HA2 -0.153 3.807 3.960 0.000 0.000 0.246 40 G HA3 -0.153 3.807 3.960 0.000 0.000 0.246 40 G C -0.656 174.400 174.900 0.260 0.000 1.359 40 G CA -0.657 44.563 45.100 0.200 0.000 0.861 40 G HN 0.781 nan 8.290 nan 0.000 0.541 41 R N -0.509 120.081 120.500 0.150 0.000 2.549 41 R HA 0.675 5.015 4.340 0.000 0.000 0.267 41 R C 0.082 176.375 176.300 -0.011 0.000 1.045 41 R CA -0.094 56.026 56.100 0.034 0.000 1.115 41 R CB 1.078 31.337 30.300 -0.068 0.000 1.121 41 R HN 0.795 nan 8.270 nan 0.000 0.543 42 W N 0.519 121.636 121.300 -0.306 0.000 3.022 42 W HA 0.487 5.147 4.660 0.000 0.000 0.335 42 W C -1.482 174.875 176.519 -0.271 0.000 1.133 42 W CA -1.072 55.971 57.345 -0.504 0.000 1.219 42 W CB 0.619 29.439 29.460 -1.066 0.000 1.409 42 W HN 0.351 nan 8.180 nan 0.000 0.507 43 K N 2.994 123.439 120.400 0.075 0.000 2.095 43 K HA 0.501 4.821 4.320 0.000 0.000 0.252 43 K C -2.400 174.370 176.600 0.283 0.000 0.977 43 K CA -1.692 54.615 56.287 0.032 0.000 0.900 43 K CB 0.908 33.409 32.500 0.003 0.000 1.060 43 K HN 0.091 nan 8.250 nan 0.000 0.449 44 P HA 0.135 nan 4.420 nan 0.000 0.280 44 P C -1.228 176.160 177.300 0.146 0.000 1.244 44 P CA -0.295 62.975 63.100 0.284 0.000 0.784 44 P CB 1.021 32.841 31.700 0.201 0.000 0.913 45 K N 2.645 123.120 120.400 0.125 0.000 2.466 45 K HA 0.707 5.027 4.320 0.000 0.000 0.260 45 K C -1.500 175.152 176.600 0.087 0.000 1.011 45 K CA -1.192 55.147 56.287 0.087 0.000 0.871 45 K CB 1.962 34.508 32.500 0.077 0.000 1.404 45 K HN 0.398 nan 8.250 nan 0.000 0.450 46 M N 4.186 123.844 119.600 0.097 0.000 2.204 46 M HA 0.424 4.904 4.480 0.000 0.000 0.293 46 M C -1.183 175.257 176.300 0.233 0.000 0.994 46 M CA -0.643 54.741 55.300 0.140 0.000 0.925 46 M CB 1.303 33.954 32.600 0.085 0.000 1.577 46 M HN 0.576 nan 8.290 nan 0.000 0.439 47 I N 0.941 121.651 120.570 0.233 0.000 2.693 47 I HA 1.024 5.194 4.170 0.000 0.000 0.303 47 I C -0.408 175.719 176.117 0.018 0.000 1.025 47 I CA -0.849 60.554 61.300 0.173 0.000 1.086 47 I CB 2.193 40.229 38.000 0.059 0.000 1.268 47 I HN 0.713 nan 8.210 nan 0.000 0.440 48 G N 2.633 111.249 108.800 -0.307 0.000 2.478 48 G HA2 0.676 4.636 3.960 0.000 0.000 0.317 48 G HA3 0.676 4.636 3.960 0.000 0.000 0.317 48 G C -0.588 174.041 174.900 -0.452 0.000 1.259 48 G CA -0.680 43.871 45.100 -0.915 0.000 0.933 48 G HN 1.071 nan 8.290 nan 0.000 0.478 49 G N 0.528 109.113 108.800 -0.359 0.000 2.788 49 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 49 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 49 G C -0.213 174.577 174.900 -0.183 0.000 1.305 49 G CA -1.029 43.948 45.100 -0.205 0.000 1.005 49 G HN 0.656 nan 8.290 nan 0.000 0.496 50 I N 1.135 121.633 120.570 -0.119 0.000 2.741 50 I HA 0.176 4.346 4.170 0.000 0.000 0.288 50 I C 1.548 177.614 176.117 -0.085 0.000 1.192 50 I CA 2.399 63.644 61.300 -0.092 0.000 1.426 50 I CB 0.663 38.624 38.000 -0.065 0.000 1.367 50 I HN 1.009 nan 8.210 nan 0.000 0.563 51 G N 4.303 113.057 108.800 -0.076 0.000 2.397 51 G HA2 -0.095 3.865 3.960 0.000 0.000 0.211 51 G HA3 -0.095 3.865 3.960 0.000 0.000 0.211 51 G C 0.368 175.234 174.900 -0.056 0.000 1.077 51 G CA -0.061 45.006 45.100 -0.054 0.000 0.649 51 G HN 1.414 nan 8.290 nan 0.000 0.511 52 G N -1.137 107.590 108.800 -0.122 0.000 2.339 52 G HA2 0.500 4.460 3.960 0.000 0.000 0.275 52 G HA3 0.500 4.460 3.960 0.000 0.000 0.275 52 G C -1.249 173.517 174.900 -0.225 0.000 1.323 52 G CA -0.211 44.814 45.100 -0.125 0.000 0.927 52 G HN 0.907 nan 8.290 nan 0.000 0.486 53 F N 1.131 121.082 119.950 0.001 0.000 2.422 53 F HA 0.761 5.288 4.527 0.000 0.000 0.333 53 F C 1.067 176.869 175.800 0.002 0.000 1.095 53 F CA -0.428 57.573 58.000 0.002 0.000 1.038 53 F CB 1.715 40.718 39.000 0.004 0.000 1.156 53 F HN 0.590 nan 8.300 nan 0.000 0.483 54 I N -0.226 120.447 120.570 0.172 0.000 3.002 54 I HA 0.563 4.733 4.170 0.000 0.000 0.310 54 I C -1.332 174.850 176.117 0.108 0.000 1.087 54 I CA -1.101 60.262 61.300 0.105 0.000 1.017 54 I CB 2.274 40.301 38.000 0.045 0.000 1.226 54 I HN 0.423 nan 8.210 nan 0.000 0.443 55 K N 3.485 123.927 120.400 0.070 0.000 2.185 55 K HA 0.666 4.986 4.320 0.000 0.000 0.269 55 K C -1.119 175.495 176.600 0.023 0.000 0.987 55 K CA -0.552 55.771 56.287 0.060 0.000 0.865 55 K CB 1.707 34.242 32.500 0.059 0.000 1.090 55 K HN 0.652 nan 8.250 nan 0.000 0.450 56 V N 0.874 120.797 119.914 0.016 0.000 3.078 56 V HA 0.586 4.706 4.120 0.000 0.000 0.311 56 V C -0.658 175.382 176.094 -0.091 0.000 1.138 56 V CA -1.359 60.913 62.300 -0.046 0.000 1.007 56 V CB 1.678 33.490 31.823 -0.017 0.000 1.045 56 V HN 0.730 nan 8.190 nan 0.000 0.432 57 R N 1.611 121.944 120.500 -0.280 0.000 2.308 57 R HA 0.458 4.798 4.340 0.000 0.000 0.305 57 R C -0.514 175.702 176.300 -0.141 0.000 1.053 57 R CA -0.384 55.438 56.100 -0.464 0.000 0.957 57 R CB 1.312 30.779 30.300 -1.389 0.000 1.022 57 R HN 0.881 nan 8.270 nan 0.000 0.461 58 Q N 3.050 122.843 119.800 -0.011 0.000 2.314 58 Q HA 0.236 4.577 4.340 0.000 0.000 0.259 58 Q C -1.547 174.418 176.000 -0.058 0.000 0.951 58 Q CA -0.527 55.299 55.803 0.038 0.000 0.909 58 Q CB 0.850 29.632 28.738 0.073 0.000 1.236 58 Q HN 0.500 nan 8.270 nan 0.000 0.444 59 Y N 2.184 122.546 120.300 0.103 0.000 2.364 59 Y HA 0.338 4.889 4.550 0.000 0.000 0.340 59 Y C -0.104 175.838 175.900 0.070 0.000 0.975 59 Y CA -0.800 57.364 58.100 0.107 0.000 1.089 59 Y CB 1.548 40.053 38.460 0.074 0.000 1.192 59 Y HN 0.597 nan 8.280 nan 0.000 0.454 60 D N 1.270 121.785 120.400 0.192 0.000 2.437 60 D HA 0.180 4.820 4.640 0.000 0.000 0.259 60 D C -0.314 176.053 176.300 0.112 0.000 1.118 60 D CA -0.468 53.605 54.000 0.122 0.000 1.017 60 D CB 0.935 41.784 40.800 0.082 0.000 1.120 60 D HN 0.573 nan 8.370 nan 0.000 0.541 61 Q N -0.511 119.336 119.800 0.077 0.000 2.411 61 Q HA -0.176 4.164 4.340 0.000 0.000 0.305 61 Q C -0.492 175.545 176.000 0.061 0.000 1.273 61 Q CA 0.433 56.273 55.803 0.062 0.000 0.895 61 Q CB -0.827 27.944 28.738 0.055 0.000 1.198 61 Q HN 0.312 nan 8.270 nan 0.000 0.470 62 I N 0.840 121.447 120.570 0.061 0.000 2.488 62 I HA 0.348 4.518 4.170 0.000 0.000 0.299 62 I C 0.204 176.336 176.117 0.025 0.000 0.984 62 I CA -0.922 60.402 61.300 0.040 0.000 1.250 62 I CB 1.281 39.300 38.000 0.032 0.000 1.389 62 I HN 0.171 nan 8.210 nan 0.000 0.488 63 L N 7.491 128.723 121.223 0.014 0.000 2.296 63 L HA 0.622 4.962 4.340 0.000 0.000 0.286 63 L C -0.877 175.997 176.870 0.007 0.000 1.023 63 L CA 0.135 54.983 54.840 0.013 0.000 0.812 63 L CB 0.840 42.907 42.059 0.012 0.000 1.223 63 L HN 0.348 nan 8.230 nan 0.000 0.421 64 I N 3.553 124.131 120.570 0.012 0.000 2.545 64 I HA 0.396 4.566 4.170 0.000 0.000 0.292 64 I C -0.825 175.305 176.117 0.021 0.000 1.040 64 I CA -0.660 60.646 61.300 0.011 0.000 1.068 64 I CB 2.070 40.075 38.000 0.009 0.000 1.251 64 I HN 0.637 nan 8.210 nan 0.000 0.424 65 E N 6.115 126.327 120.200 0.020 0.000 2.070 65 E HA 0.462 4.812 4.350 0.000 0.000 0.261 65 E C -1.164 175.462 176.600 0.043 0.000 0.926 65 E CA -0.372 56.047 56.400 0.032 0.000 0.760 65 E CB 0.662 30.373 29.700 0.018 0.000 1.133 65 E HN 0.440 nan 8.360 nan 0.000 0.420 66 I N 4.179 124.788 120.570 0.066 0.000 2.352 66 I HA 0.084 4.254 4.170 0.000 0.000 0.290 66 I C 0.242 176.430 176.117 0.118 0.000 1.036 66 I CA -0.671 60.668 61.300 0.065 0.000 1.336 66 I CB 0.771 38.795 38.000 0.039 0.000 1.407 66 I HN 0.678 nan 8.210 nan 0.000 0.497 67 C N 5.806 125.159 119.300 0.087 0.000 2.784 67 C HA -0.123 4.337 4.460 0.000 0.000 0.202 67 C C 1.660 176.739 174.990 0.148 0.000 1.460 67 C CA 0.333 59.414 59.018 0.104 0.000 2.223 67 C CB -2.932 24.877 27.740 0.115 0.000 1.466 67 C HN 1.324 nan 8.230 nan 0.000 0.380 68 G N -0.671 108.173 108.800 0.074 0.000 2.212 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.266 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.266 68 G C -0.251 174.602 174.900 -0.078 0.000 0.978 68 G CA 0.738 45.830 45.100 -0.012 0.000 0.632 68 G HN 0.909 nan 8.290 nan 0.000 0.537 69 H N 0.884 119.955 119.070 0.002 0.000 2.473 69 H HA 0.590 5.146 4.556 0.000 0.000 0.327 69 H C 0.431 175.761 175.328 0.003 0.000 1.105 69 H CA -0.161 55.889 56.048 0.003 0.000 1.280 69 H CB 0.936 30.700 29.762 0.004 0.000 1.450 69 H HN 0.253 nan 8.280 nan 0.000 0.492 70 K N 1.997 122.453 120.400 0.094 0.000 2.172 70 K HA 0.691 5.012 4.320 0.000 0.000 0.276 70 K C -0.597 176.038 176.600 0.058 0.000 1.013 70 K CA -0.733 55.588 56.287 0.057 0.000 0.913 70 K CB 1.601 34.118 32.500 0.028 0.000 1.055 70 K HN 0.610 nan 8.250 nan 0.000 0.461 71 A N 3.661 126.507 122.820 0.044 0.000 2.413 71 A HA 0.731 5.051 4.320 0.000 0.000 0.307 71 A C -0.809 176.791 177.584 0.028 0.000 1.087 71 A CA -0.866 51.192 52.037 0.035 0.000 0.750 71 A CB 0.915 19.933 19.000 0.031 0.000 1.296 71 A HN 0.700 nan 8.150 nan 0.000 0.423 72 I N 1.279 121.865 120.570 0.027 0.000 2.499 72 I HA 0.681 4.851 4.170 0.000 0.000 0.288 72 I C 0.461 176.596 176.117 0.030 0.000 1.048 72 I CA -0.261 61.055 61.300 0.027 0.000 1.062 72 I CB 2.136 40.152 38.000 0.026 0.000 1.238 72 I HN 0.942 nan 8.210 nan 0.000 0.426 73 G N 3.292 112.112 108.800 0.035 0.000 2.427 73 G HA2 0.303 4.263 3.960 0.000 0.000 0.306 73 G HA3 0.303 4.263 3.960 0.000 0.000 0.306 73 G C -1.347 173.585 174.900 0.053 0.000 1.280 73 G CA -0.436 44.688 45.100 0.040 0.000 0.837 73 G HN 0.315 nan 8.290 nan 0.000 0.482 74 T N 0.654 115.241 114.554 0.055 0.000 2.761 74 T HA 0.526 4.876 4.350 0.000 0.000 0.296 74 T C 0.045 174.787 174.700 0.070 0.000 0.934 74 T CA -0.004 62.140 62.100 0.073 0.000 1.091 74 T CB 1.056 69.963 68.868 0.064 0.000 0.896 74 T HN 0.514 nan 8.240 nan 0.000 0.515 75 V N 5.067 125.039 119.914 0.096 0.000 2.715 75 V HA 0.568 4.689 4.120 0.000 0.000 0.310 75 V C -0.246 175.918 176.094 0.118 0.000 1.054 75 V CA -1.000 61.347 62.300 0.078 0.000 0.928 75 V CB 1.875 33.725 31.823 0.045 0.000 1.007 75 V HN 0.695 nan 8.190 nan 0.000 0.437 76 L N 3.513 124.782 121.223 0.076 0.000 2.362 76 L HA 0.701 5.041 4.340 0.000 0.000 0.275 76 L C -0.934 175.959 176.870 0.038 0.000 0.998 76 L CA -0.792 54.092 54.840 0.073 0.000 0.820 76 L CB 1.963 44.048 42.059 0.043 0.000 1.270 76 L HN 0.327 nan 8.230 nan 0.000 0.415 77 V N 1.760 121.694 119.914 0.033 0.000 2.459 77 V HA 0.962 5.082 4.120 0.000 0.000 0.295 77 V C 0.398 176.449 176.094 -0.073 0.000 1.029 77 V CA -0.220 62.065 62.300 -0.025 0.000 0.874 77 V CB 1.376 33.180 31.823 -0.031 0.000 0.985 77 V HN 1.012 nan 8.190 nan 0.000 0.438 78 G N 4.287 113.050 108.800 -0.061 0.000 2.427 78 G HA2 0.432 4.392 3.960 0.000 0.000 0.306 78 G HA3 0.432 4.392 3.960 0.000 0.000 0.306 78 G C -2.908 171.968 174.900 -0.041 0.000 1.280 78 G CA -0.489 44.574 45.100 -0.061 0.000 0.837 78 G HN 0.391 nan 8.290 nan 0.000 0.482 79 P HA 0.082 nan 4.420 nan 0.000 0.311 79 P C 0.524 177.812 177.300 -0.019 0.000 1.543 79 P CA 0.661 63.748 63.100 -0.021 0.000 0.766 79 P CB -0.655 31.038 31.700 -0.012 0.000 1.711 80 T N 1.324 115.865 114.554 -0.022 0.000 2.889 80 T HA 0.282 4.632 4.350 0.000 0.000 0.291 80 T C -1.396 173.293 174.700 -0.019 0.000 0.995 80 T CA -1.929 60.159 62.100 -0.021 0.000 1.092 80 T CB 0.789 69.644 68.868 -0.022 0.000 0.954 80 T HN -0.012 nan 8.240 nan 0.000 0.506 81 P HA 0.235 nan 4.420 nan 0.000 0.245 81 P C -0.245 177.046 177.300 -0.015 0.000 1.212 81 P CA 0.136 63.227 63.100 -0.015 0.000 0.774 81 P CB 0.181 31.873 31.700 -0.014 0.000 0.999 82 V N 0.053 119.957 119.914 -0.017 0.000 2.966 82 V HA 0.204 4.325 4.120 0.000 0.000 0.288 82 V C -1.488 174.595 176.094 -0.018 0.000 1.380 82 V CA -0.955 61.335 62.300 -0.016 0.000 0.966 82 V CB 2.036 33.850 31.823 -0.014 0.000 1.115 82 V HN -0.172 nan 8.190 nan 0.000 0.436 83 N N 5.447 124.137 118.700 -0.017 0.000 2.440 83 N HA 0.339 5.079 4.740 0.000 0.000 0.265 83 N C -0.573 174.927 175.510 -0.016 0.000 1.239 83 N CA 0.512 53.552 53.050 -0.018 0.000 0.909 83 N CB 0.704 39.180 38.487 -0.018 0.000 1.066 83 N HN 0.585 nan 8.380 nan 0.000 0.474 84 I N 3.595 124.156 120.570 -0.016 0.000 2.389 84 I HA 0.258 4.428 4.170 0.000 0.000 0.288 84 I C -0.154 175.956 176.117 -0.011 0.000 0.999 84 I CA -0.727 60.564 61.300 -0.014 0.000 1.129 84 I CB 1.410 39.400 38.000 -0.016 0.000 1.288 84 I HN 0.160 nan 8.210 nan 0.000 0.444 85 I N 5.843 126.407 120.570 -0.010 0.000 2.304 85 I HA 0.353 4.523 4.170 0.000 0.000 0.291 85 I C 0.849 176.961 176.117 -0.008 0.000 1.018 85 I CA 0.112 61.407 61.300 -0.007 0.000 1.260 85 I CB 0.621 38.617 38.000 -0.007 0.000 1.390 85 I HN 0.592 nan 8.210 nan 0.000 0.475 86 G N 5.767 114.564 108.800 -0.005 0.000 2.642 86 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 86 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 86 G C 0.861 175.760 174.900 -0.003 0.000 1.345 86 G CA -0.519 44.578 45.100 -0.005 0.000 1.043 86 G HN 0.548 nan 8.290 nan 0.000 0.528 87 R N 0.080 120.578 120.500 -0.002 0.000 2.120 87 R HA -0.136 4.204 4.340 0.000 0.000 0.234 87 R C 2.456 178.758 176.300 0.003 0.000 1.123 87 R CA 1.467 57.566 56.100 -0.001 0.000 0.975 87 R CB -0.157 30.142 30.300 -0.000 0.000 0.866 87 R HN 0.699 nan 8.270 nan 0.000 0.446 88 N N 1.195 119.899 118.700 0.007 0.000 2.205 88 N HA -0.201 4.540 4.740 0.000 0.000 0.186 88 N C 1.516 177.033 175.510 0.012 0.000 1.015 88 N CA 1.537 54.595 53.050 0.012 0.000 0.862 88 N CB -0.288 38.210 38.487 0.018 0.000 0.986 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.326 120.903 121.223 0.009 0.000 2.316 89 L HA 0.185 4.525 4.340 0.000 0.000 0.207 89 L C 2.278 179.148 176.870 0.000 0.000 1.070 89 L CA 0.171 55.016 54.840 0.008 0.000 0.820 89 L CB -0.268 41.796 42.059 0.009 0.000 0.992 89 L HN -0.006 nan 8.230 nan 0.000 0.466 90 L N -0.077 121.142 121.223 -0.007 0.000 2.275 90 L HA -0.113 4.227 4.340 0.000 0.000 0.215 90 L C 2.723 179.582 176.870 -0.018 0.000 1.119 90 L CA 1.520 56.349 54.840 -0.019 0.000 0.790 90 L CB -1.285 40.761 42.059 -0.022 0.000 0.919 90 L HN 0.365 nan 8.230 nan 0.000 0.443 91 T N -3.034 111.516 114.554 -0.008 0.000 2.915 91 T HA -0.143 4.207 4.350 0.000 0.000 0.269 91 T C 1.819 176.518 174.700 -0.002 0.000 1.071 91 T CA 0.697 62.794 62.100 -0.005 0.000 1.132 91 T CB -0.200 68.668 68.868 0.001 0.000 0.878 91 T HN 0.367 nan 8.240 nan 0.000 0.479 92 Q N 1.658 121.460 119.800 0.004 0.000 2.124 92 Q HA 0.017 4.358 4.340 0.000 0.000 0.202 92 Q C 2.435 178.444 176.000 0.015 0.000 0.977 92 Q CA 1.458 57.270 55.803 0.014 0.000 0.850 92 Q CB -0.599 28.153 28.738 0.023 0.000 0.901 92 Q HN 0.873 nan 8.270 nan 0.000 0.429 93 I N -2.583 117.983 120.570 -0.007 0.000 3.749 93 I HA 0.358 4.529 4.170 0.000 0.000 0.314 93 I C 0.708 176.774 176.117 -0.084 0.000 1.278 93 I CA 0.389 61.664 61.300 -0.041 0.000 1.158 93 I CB -0.579 37.360 38.000 -0.103 0.000 1.018 93 I HN 0.134 nan 8.210 nan 0.000 0.435 94 G N 1.411 110.190 108.800 -0.036 0.000 2.273 94 G HA2 -0.320 3.640 3.960 0.000 0.000 0.280 94 G HA3 -0.320 3.640 3.960 0.000 0.000 0.280 94 G C 0.238 175.108 174.900 -0.051 0.000 1.047 94 G CA 0.185 45.266 45.100 -0.031 0.000 0.869 94 G HN 0.624 nan 8.290 nan 0.000 0.502 95 C N 1.399 120.666 119.300 -0.056 0.000 2.593 95 C HA 0.785 5.245 4.460 0.000 0.000 0.409 95 C C 1.244 176.216 174.990 -0.030 0.000 1.304 95 C CA 0.798 59.782 59.018 -0.056 0.000 2.007 95 C CB -0.263 27.444 27.740 -0.055 0.000 2.614 95 C HN 1.077 nan 8.230 nan 0.000 0.585 96 T N 4.053 118.593 114.554 -0.023 0.000 2.865 96 T HA 0.641 4.991 4.350 0.000 0.000 0.294 96 T C -1.181 173.524 174.700 0.009 0.000 1.119 96 T CA -0.880 61.216 62.100 -0.007 0.000 1.007 96 T CB 1.296 70.158 68.868 -0.009 0.000 1.225 96 T HN 0.380 nan 8.240 nan 0.000 0.515 97 L N 2.406 123.647 121.223 0.030 0.000 2.319 97 L HA 0.622 4.962 4.340 0.000 0.000 0.281 97 L C -1.249 175.677 176.870 0.095 0.000 1.005 97 L CA -0.690 54.194 54.840 0.074 0.000 0.828 97 L CB 0.756 42.874 42.059 0.098 0.000 1.227 97 L HN 0.767 nan 8.230 nan 0.000 0.415 98 N N 5.141 123.902 118.700 0.102 0.000 2.314 98 N HA 0.769 5.509 4.740 0.000 0.000 0.294 98 N C -0.893 174.714 175.510 0.162 0.000 1.029 98 N CA -0.392 52.685 53.050 0.045 0.000 0.845 98 N CB 1.806 40.292 38.487 -0.001 0.000 1.321 98 N HN 0.370 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574