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 3fdq_1_A DATA FIRST_RESID 4 DATA SEQUENCE SEIRKLLQEI KKQVDNPGNS STTEIKKMAS EAGIDEQTAE EIYHLLTEFY DATA SEQUENCE QAVEEHGGIE KYMHSNISWL KIELELLSAC YQIAILEDMK VLDISEMLSL DATA SEQUENCE NDLRIFPKTP SQLQNTYYKL KKELIQVEDI PKNKPGRKRK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.003 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 5 E N 2.298 122.496 120.200 -0.004 0.000 2.569 5 E HA 0.160 4.513 4.350 0.005 0.000 0.205 5 E C 1.119 177.716 176.600 -0.005 0.000 1.006 5 E CA -0.138 56.260 56.400 -0.004 0.000 0.985 5 E CB 0.423 30.121 29.700 -0.003 0.000 1.060 5 E HN 0.595 nan 8.360 nan 0.000 0.460 6 I N 1.282 121.847 120.570 -0.008 0.000 2.286 6 I HA -0.227 3.946 4.170 0.005 0.000 0.248 6 I C 2.361 178.471 176.117 -0.011 0.000 1.115 6 I CA 1.508 62.801 61.300 -0.010 0.000 1.392 6 I CB -0.045 37.945 38.000 -0.016 0.000 1.065 6 I HN 0.008 nan 8.210 nan 0.000 0.418 7 R N 0.546 121.039 120.500 -0.012 0.000 2.073 7 R HA -0.171 4.172 4.340 0.005 0.000 0.234 7 R C 2.274 178.573 176.300 -0.002 0.000 1.134 7 R CA 1.615 57.709 56.100 -0.009 0.000 0.952 7 R CB -0.198 30.097 30.300 -0.008 0.000 0.850 7 R HN 0.303 nan 8.270 nan 0.000 0.433 8 K N 0.300 120.699 120.400 -0.002 0.000 2.148 8 K HA -0.145 4.178 4.320 0.005 0.000 0.204 8 K C 2.049 178.650 176.600 0.001 0.000 1.050 8 K CA 0.956 57.243 56.287 0.001 0.000 0.942 8 K CB -0.161 32.339 32.500 -0.000 0.000 0.724 8 K HN 0.143 nan 8.250 nan 0.000 0.446 9 L N 1.437 122.659 121.223 -0.001 0.000 2.027 9 L HA -0.131 4.212 4.340 0.005 0.000 0.206 9 L C 1.891 178.764 176.870 0.004 0.000 1.074 9 L CA 1.509 56.349 54.840 -0.001 0.000 0.745 9 L CB -0.381 41.676 42.059 -0.003 0.000 0.898 9 L HN 0.085 nan 8.230 nan 0.000 0.433 10 L N -0.745 120.480 121.223 0.003 0.000 2.083 10 L HA -0.245 4.098 4.340 0.005 0.000 0.209 10 L C 2.691 179.568 176.870 0.012 0.000 1.083 10 L CA 1.693 56.536 54.840 0.005 0.000 0.752 10 L CB -0.651 41.407 42.059 -0.002 0.000 0.899 10 L HN 0.498 nan 8.230 nan 0.000 0.433 11 Q N 0.244 120.052 119.800 0.013 0.000 2.096 11 Q HA -0.289 4.053 4.340 0.005 0.000 0.204 11 Q C 2.110 178.124 176.000 0.024 0.000 0.982 11 Q CA 2.014 57.829 55.803 0.020 0.000 0.850 11 Q CB 0.065 28.812 28.738 0.016 0.000 0.901 11 Q HN 0.321 nan 8.270 nan 0.000 0.422 12 E N 0.434 120.645 120.200 0.018 0.000 2.106 12 E HA -0.122 4.231 4.350 0.005 0.000 0.192 12 E C 1.739 178.360 176.600 0.035 0.000 0.984 12 E CA 1.072 57.483 56.400 0.018 0.000 0.806 12 E CB -0.240 29.462 29.700 0.004 0.000 0.750 12 E HN 0.500 nan 8.360 nan 0.000 0.458 13 I N 0.508 121.102 120.570 0.040 0.000 2.163 13 I HA -0.293 3.880 4.170 0.005 0.000 0.243 13 I C 2.536 178.712 176.117 0.097 0.000 1.085 13 I CA 1.515 62.869 61.300 0.090 0.000 1.347 13 I CB -0.281 37.763 38.000 0.073 0.000 1.044 13 I HN 0.129 nan 8.210 nan 0.000 0.408 14 K N 1.425 121.854 120.400 0.048 0.000 2.097 14 K HA -0.246 4.077 4.320 0.005 0.000 0.205 14 K C 2.230 178.881 176.600 0.085 0.000 1.050 14 K CA 1.485 57.806 56.287 0.057 0.000 0.938 14 K CB -0.056 32.487 32.500 0.070 0.000 0.718 14 K HN 0.100 nan 8.250 nan 0.000 0.442 15 K N 0.138 120.578 120.400 0.066 0.000 2.063 15 K HA -0.200 4.123 4.320 0.005 0.000 0.208 15 K C 2.145 178.786 176.600 0.070 0.000 1.048 15 K CA 1.569 57.890 56.287 0.056 0.000 0.928 15 K CB 0.092 32.614 32.500 0.037 0.000 0.713 15 K HN 0.167 nan 8.250 nan 0.000 0.442 16 Q N 0.177 120.035 119.800 0.096 0.000 2.083 16 Q HA -0.088 4.255 4.340 0.005 0.000 0.198 16 Q C 2.263 178.374 176.000 0.185 0.000 0.969 16 Q CA 1.133 57.020 55.803 0.139 0.000 0.838 16 Q CB -0.275 28.555 28.738 0.154 0.000 0.900 16 Q HN 0.196 nan 8.270 nan 0.000 0.436 17 V N 2.073 122.080 119.914 0.155 0.000 2.407 17 V HA -0.219 3.904 4.120 0.005 0.000 0.248 17 V C 1.509 177.646 176.094 0.071 0.000 1.055 17 V CA 1.918 64.224 62.300 0.009 0.000 1.049 17 V CB -0.472 31.261 31.823 -0.149 0.000 0.662 17 V HN 0.249 nan 8.190 nan 0.000 0.455 18 D N -0.239 120.220 120.400 0.098 0.000 2.312 18 D HA -0.027 4.616 4.640 0.005 0.000 0.211 18 D C 0.889 177.210 176.300 0.034 0.000 0.964 18 D CA 0.868 54.907 54.000 0.064 0.000 0.877 18 D CB -0.110 40.718 40.800 0.046 0.000 0.924 18 D HN 0.491 nan 8.370 nan 0.000 0.515 19 N N 0.133 118.861 118.700 0.047 0.000 2.785 19 N HA 0.099 4.842 4.740 0.005 0.000 0.224 19 N C -2.869 172.672 175.510 0.051 0.000 1.448 19 N CA -1.097 51.974 53.050 0.035 0.000 0.748 19 N CB 1.136 39.637 38.487 0.024 0.000 1.385 19 N HN -0.192 nan 8.380 nan 0.000 0.538 20 P HA 0.394 nan 4.420 nan 0.000 0.275 20 P C 0.027 177.361 177.300 0.058 0.000 1.228 20 P CA 0.066 63.222 63.100 0.092 0.000 0.786 20 P CB 1.626 33.396 31.700 0.117 0.000 0.927 21 G N 1.335 110.164 108.800 0.049 0.000 2.725 21 G HA2 0.195 4.158 3.960 0.005 0.000 0.288 21 G HA3 0.195 4.158 3.960 0.005 0.000 0.288 21 G C 0.445 175.356 174.900 0.019 0.000 1.399 21 G CA -0.599 44.516 45.100 0.026 0.000 0.859 21 G HN 0.349 nan 8.290 nan 0.000 0.479 22 N N 0.002 118.709 118.700 0.012 0.000 2.520 22 N HA -0.104 4.639 4.740 0.005 0.000 0.185 22 N C 1.994 177.497 175.510 -0.012 0.000 1.068 22 N CA 1.348 54.403 53.050 0.007 0.000 0.911 22 N CB 0.293 38.785 38.487 0.007 0.000 0.961 22 N HN 0.485 nan 8.380 nan 0.000 0.446 23 S N -1.949 113.737 115.700 -0.023 0.000 2.539 23 S HA 0.247 4.720 4.470 0.005 0.000 0.221 23 S C 1.712 176.265 174.600 -0.078 0.000 0.987 23 S CA -0.430 57.746 58.200 -0.041 0.000 0.929 23 S CB 0.305 63.486 63.200 -0.030 0.000 0.832 23 S HN -0.053 nan 8.310 nan 0.000 0.492 24 S N 3.019 118.663 115.700 -0.094 0.000 2.359 24 S HA -0.161 4.312 4.470 0.005 0.000 0.222 24 S C 2.301 176.699 174.600 -0.336 0.000 1.038 24 S CA 2.324 60.416 58.200 -0.181 0.000 1.051 24 S CB -1.047 62.063 63.200 -0.150 0.000 0.944 24 S HN 0.938 nan 8.310 nan 0.000 0.433 25 T N -0.431 113.891 114.554 -0.386 0.000 2.915 25 T HA -0.059 4.294 4.350 0.005 0.000 0.269 25 T C 1.767 176.350 174.700 -0.197 0.000 1.071 25 T CA 1.658 63.523 62.100 -0.392 0.000 1.132 25 T CB -0.864 67.859 68.868 -0.243 0.000 0.878 25 T HN 0.313 nan 8.240 nan 0.000 0.479 26 T N 2.014 116.489 114.554 -0.130 0.000 2.777 26 T HA -0.022 4.331 4.350 0.005 0.000 0.266 26 T C 1.901 176.553 174.700 -0.080 0.000 1.040 26 T CA 1.361 63.413 62.100 -0.080 0.000 1.141 26 T CB -0.251 68.585 68.868 -0.054 0.000 0.868 26 T HN 0.583 nan 8.240 nan 0.000 0.444 27 E N 0.551 120.695 120.200 -0.093 0.000 2.106 27 E HA -0.030 4.323 4.350 0.005 0.000 0.192 27 E C 2.131 178.682 176.600 -0.082 0.000 0.984 27 E CA 0.809 57.164 56.400 -0.075 0.000 0.806 27 E CB -0.215 29.443 29.700 -0.070 0.000 0.750 27 E HN 0.471 nan 8.360 nan 0.000 0.458 28 I N 1.174 121.668 120.570 -0.127 0.000 2.252 28 I HA -0.265 3.908 4.170 0.005 0.000 0.245 28 I C 2.588 178.661 176.117 -0.074 0.000 1.102 28 I CA 1.026 62.258 61.300 -0.114 0.000 1.385 28 I CB -0.189 37.694 38.000 -0.195 0.000 1.064 28 I HN 0.025 nan 8.210 nan 0.000 0.414 29 K N 1.537 121.892 120.400 -0.075 0.000 2.026 29 K HA -0.261 4.062 4.320 0.005 0.000 0.208 29 K C 2.253 178.834 176.600 -0.032 0.000 1.048 29 K CA 1.644 57.906 56.287 -0.043 0.000 0.929 29 K CB -0.053 32.425 32.500 -0.037 0.000 0.713 29 K HN 0.123 nan 8.250 nan 0.000 0.439 30 K N 0.625 121.003 120.400 -0.036 0.000 2.026 30 K HA -0.184 4.139 4.320 0.005 0.000 0.208 30 K C 2.253 178.840 176.600 -0.022 0.000 1.048 30 K CA 1.739 58.010 56.287 -0.026 0.000 0.929 30 K CB -0.148 32.335 32.500 -0.027 0.000 0.713 30 K HN 0.189 nan 8.250 nan 0.000 0.439 31 M N 0.255 119.839 119.600 -0.026 0.000 2.117 31 M HA -0.170 4.313 4.480 0.005 0.000 0.262 31 M C 2.026 178.317 176.300 -0.015 0.000 1.065 31 M CA 1.835 57.123 55.300 -0.020 0.000 1.114 31 M CB -0.123 32.463 32.600 -0.022 0.000 1.361 31 M HN 0.293 nan 8.290 nan 0.000 0.408 32 A N -0.805 122.005 122.820 -0.016 0.000 1.877 32 A HA -0.182 4.140 4.320 0.005 0.000 0.216 32 A C 2.184 179.764 177.584 -0.007 0.000 1.186 32 A CA 2.169 54.200 52.037 -0.010 0.000 0.620 32 A CB -1.205 17.790 19.000 -0.008 0.000 0.822 32 A HN 0.599 nan 8.150 nan 0.000 0.443 33 S N -0.223 115.471 115.700 -0.009 0.000 2.353 33 S HA -0.223 4.250 4.470 0.005 0.000 0.222 33 S C 1.854 176.450 174.600 -0.006 0.000 1.035 33 S CA 1.782 59.978 58.200 -0.007 0.000 1.025 33 S CB -0.475 62.720 63.200 -0.008 0.000 0.902 33 S HN 0.657 nan 8.310 nan 0.000 0.440 34 E N 0.507 120.702 120.200 -0.008 0.000 2.265 34 E HA -0.056 4.297 4.350 0.005 0.000 0.196 34 E C 1.901 178.498 176.600 -0.005 0.000 0.996 34 E CA 0.911 57.307 56.400 -0.006 0.000 0.832 34 E CB -0.187 29.508 29.700 -0.007 0.000 0.756 34 E HN 0.631 nan 8.360 nan 0.000 0.491 35 A N 0.279 123.096 122.820 -0.005 0.000 2.308 35 A HA 0.335 4.658 4.320 0.005 0.000 0.217 35 A C 1.695 179.278 177.584 -0.002 0.000 1.216 35 A CA 0.599 52.634 52.037 -0.003 0.000 0.864 35 A CB 0.020 19.017 19.000 -0.004 0.000 0.902 35 A HN 0.279 nan 8.150 nan 0.000 0.499 36 G N -0.497 108.302 108.800 -0.002 0.000 2.153 36 G HA2 -0.236 3.727 3.960 0.005 0.000 0.252 36 G HA3 -0.236 3.727 3.960 0.005 0.000 0.252 36 G C 0.071 174.972 174.900 0.001 0.000 0.994 36 G CA 0.488 45.588 45.100 0.000 0.000 0.698 36 G HN 0.480 nan 8.290 nan 0.000 0.521 37 I N 0.460 121.031 120.570 0.001 0.000 2.440 37 I HA 0.244 4.417 4.170 0.005 0.000 0.294 37 I C 0.585 176.705 176.117 0.005 0.000 0.995 37 I CA -0.780 60.522 61.300 0.003 0.000 1.306 37 I CB 1.118 39.119 38.000 0.002 0.000 1.407 37 I HN 0.103 nan 8.210 nan 0.000 0.501 38 D N 4.669 125.073 120.400 0.008 0.000 2.502 38 D HA -0.073 4.569 4.640 0.005 0.000 0.249 38 D C 1.036 177.343 176.300 0.013 0.000 1.188 38 D CA 0.644 54.651 54.000 0.011 0.000 0.890 38 D CB 0.743 41.551 40.800 0.014 0.000 1.140 38 D HN 0.488 nan 8.370 nan 0.000 0.505 39 E N 2.319 122.525 120.200 0.010 0.000 2.072 39 E HA -0.253 4.100 4.350 0.005 0.000 0.191 39 E C 1.577 178.191 176.600 0.023 0.000 0.985 39 E CA 0.698 57.105 56.400 0.011 0.000 0.801 39 E CB 0.058 29.762 29.700 0.005 0.000 0.750 39 E HN 0.644 nan 8.360 nan 0.000 0.452 40 Q N 0.412 120.226 119.800 0.024 0.000 2.050 40 Q HA -0.172 4.171 4.340 0.005 0.000 0.202 40 Q C 2.247 178.276 176.000 0.047 0.000 0.980 40 Q CA 2.280 58.103 55.803 0.034 0.000 0.840 40 Q CB -0.066 28.687 28.738 0.024 0.000 0.898 40 Q HN 0.382 nan 8.270 nan 0.000 0.424 41 T N -1.935 112.642 114.554 0.039 0.000 2.867 41 T HA 0.020 4.373 4.350 0.005 0.000 0.268 41 T C 1.835 176.567 174.700 0.052 0.000 1.057 41 T CA 0.942 63.069 62.100 0.044 0.000 1.136 41 T CB -0.370 68.519 68.868 0.034 0.000 0.874 41 T HN 0.343 nan 8.240 nan 0.000 0.466 42 A N 2.087 124.933 122.820 0.044 0.000 1.877 42 A HA -0.082 4.240 4.320 0.005 0.000 0.216 42 A C 2.482 180.110 177.584 0.073 0.000 1.186 42 A CA 1.351 53.413 52.037 0.042 0.000 0.620 42 A CB -0.492 18.520 19.000 0.020 0.000 0.822 42 A HN 0.451 nan 8.150 nan 0.000 0.443 43 E N -0.340 119.916 120.200 0.092 0.000 2.106 43 E HA -0.196 4.157 4.350 0.005 0.000 0.192 43 E C 1.941 178.729 176.600 0.312 0.000 0.984 43 E CA 1.215 57.722 56.400 0.178 0.000 0.806 43 E CB -0.383 29.427 29.700 0.184 0.000 0.750 43 E HN 0.867 nan 8.360 nan 0.000 0.458 44 E N 0.901 121.224 120.200 0.204 0.000 2.085 44 E HA -0.184 4.169 4.350 0.005 0.000 0.194 44 E C 2.195 178.884 176.600 0.148 0.000 0.994 44 E CA 0.925 57.434 56.400 0.181 0.000 0.801 44 E CB -0.112 29.646 29.700 0.096 0.000 0.743 44 E HN 0.199 nan 8.360 nan 0.000 0.453 45 I N 0.267 120.896 120.570 0.098 0.000 2.226 45 I HA -0.265 3.908 4.170 0.005 0.000 0.245 45 I C 2.385 178.503 176.117 0.002 0.000 1.100 45 I CA 1.208 62.532 61.300 0.040 0.000 1.374 45 I CB -0.385 37.632 38.000 0.029 0.000 1.057 45 I HN 0.271 nan 8.210 nan 0.000 0.413 46 Y N 1.356 121.594 120.300 -0.103 0.000 2.165 46 Y HA -0.323 4.230 4.550 0.004 0.000 0.286 46 Y C 2.729 178.455 175.900 -0.290 0.000 1.155 46 Y CA 1.850 59.815 58.100 -0.225 0.000 1.164 46 Y CB -0.377 37.901 38.460 -0.304 0.000 0.978 46 Y HN 0.221 nan 8.280 nan 0.000 0.513 47 H N -0.412 118.655 119.070 -0.006 0.000 2.395 47 H HA -0.068 4.491 4.556 0.005 0.000 0.299 47 H C 2.390 177.642 175.328 -0.127 0.000 1.070 47 H CA 1.681 57.675 56.048 -0.089 0.000 1.356 47 H CB -0.266 29.522 29.762 0.044 0.000 1.401 47 H HN 0.392 nan 8.280 nan 0.000 0.524 48 L N 0.175 121.402 121.223 0.006 0.000 2.056 48 L HA -0.167 4.176 4.340 0.005 0.000 0.207 48 L C 2.573 179.376 176.870 -0.111 0.000 1.078 48 L CA 0.452 55.278 54.840 -0.023 0.000 0.749 48 L CB -0.285 41.772 42.059 -0.004 0.000 0.901 48 L HN 0.139 nan 8.230 nan 0.000 0.433 49 L N -0.485 120.596 121.223 -0.236 0.000 2.046 49 L HA -0.172 4.171 4.340 0.005 0.000 0.208 49 L C 2.452 179.019 176.870 -0.506 0.000 1.077 49 L CA 1.999 56.584 54.840 -0.424 0.000 0.747 49 L CB -0.754 40.997 42.059 -0.513 0.000 0.896 49 L HN 0.137 nan 8.230 nan 0.000 0.432 50 T N -0.447 113.830 114.554 -0.461 0.000 2.684 50 T HA -0.200 4.153 4.350 0.005 0.000 0.267 50 T C 1.681 176.280 174.700 -0.168 0.000 1.036 50 T CA 1.846 63.725 62.100 -0.368 0.000 1.148 50 T CB -0.205 68.400 68.868 -0.438 0.000 0.863 50 T HN 0.480 nan 8.240 nan 0.000 0.436 51 E N 0.252 120.394 120.200 -0.097 0.000 2.051 51 E HA -0.102 4.250 4.350 0.005 0.000 0.192 51 E C 1.929 178.562 176.600 0.055 0.000 0.991 51 E CA 0.967 57.365 56.400 -0.004 0.000 0.799 51 E CB -0.291 29.427 29.700 0.030 0.000 0.748 51 E HN 0.414 nan 8.360 nan 0.000 0.449 52 F N 1.082 120.959 119.950 -0.122 0.000 2.095 52 F HA -0.264 4.267 4.527 0.006 0.000 0.298 52 F C 1.943 177.769 175.800 0.043 0.000 1.104 52 F CA 1.401 59.354 58.000 -0.078 0.000 1.232 52 F CB -0.483 38.423 39.000 -0.156 0.000 0.987 52 F HN 0.026 nan 8.300 nan 0.000 0.475 53 Y N 0.939 121.011 120.300 -0.380 0.000 2.352 53 Y HA -0.150 4.402 4.550 0.004 0.000 0.292 53 Y C 2.565 178.285 175.900 -0.300 0.000 1.136 53 Y CA 1.109 58.925 58.100 -0.473 0.000 1.227 53 Y CB -1.395 36.874 38.460 -0.319 0.000 0.991 53 Y HN 0.323 nan 8.280 nan 0.000 0.545 54 Q N -0.624 119.160 119.800 -0.027 0.000 2.079 54 Q HA -0.096 4.247 4.340 0.005 0.000 0.200 54 Q C 2.570 178.544 176.000 -0.043 0.000 0.974 54 Q CA 1.254 57.036 55.803 -0.035 0.000 0.840 54 Q CB -0.264 28.463 28.738 -0.018 0.000 0.898 54 Q HN 0.422 nan 8.270 nan 0.000 0.430 55 A N 0.526 123.332 122.820 -0.024 0.000 1.902 55 A HA -0.142 4.181 4.320 0.005 0.000 0.217 55 A C 2.355 179.944 177.584 0.008 0.000 1.181 55 A CA 1.302 53.361 52.037 0.037 0.000 0.623 55 A CB -0.769 18.295 19.000 0.108 0.000 0.818 55 A HN 0.202 nan 8.150 nan 0.000 0.443 56 V N 0.455 120.228 119.914 -0.235 0.000 2.287 56 V HA -0.249 3.873 4.120 0.005 0.000 0.248 56 V C 2.560 178.578 176.094 -0.127 0.000 1.053 56 V CA 2.229 64.325 62.300 -0.341 0.000 1.027 56 V CB -0.751 30.742 31.823 -0.550 0.000 0.646 56 V HN 0.521 nan 8.190 nan 0.000 0.447 57 E N 0.108 120.233 120.200 -0.125 0.000 2.153 57 E HA -0.213 4.139 4.350 0.005 0.000 0.194 57 E C 2.132 178.701 176.600 -0.053 0.000 0.988 57 E CA 1.126 57.477 56.400 -0.082 0.000 0.811 57 E CB -0.266 29.385 29.700 -0.082 0.000 0.746 57 E HN 0.723 nan 8.360 nan 0.000 0.466 58 E N -0.202 119.963 120.200 -0.058 0.000 2.347 58 E HA -0.089 4.264 4.350 0.005 0.000 0.196 58 E C 1.068 177.555 176.600 -0.189 0.000 1.008 58 E CA 0.381 56.713 56.400 -0.113 0.000 0.852 58 E CB 0.005 29.625 29.700 -0.133 0.000 0.783 58 E HN 0.351 nan 8.360 nan 0.000 0.505 59 H N -0.678 118.369 119.070 -0.039 0.000 2.507 59 H HA 0.168 4.728 4.556 0.006 0.000 0.294 59 H C 1.092 176.436 175.328 0.028 0.000 1.064 59 H CA 0.631 56.687 56.048 0.013 0.000 1.138 59 H CB 0.988 30.773 29.762 0.038 0.000 1.515 59 H HN 0.337 nan 8.280 nan 0.000 0.547 60 G N 0.244 109.079 108.800 0.058 0.000 2.175 60 G HA2 -0.178 3.785 3.960 0.005 0.000 0.244 60 G HA3 -0.178 3.785 3.960 0.005 0.000 0.244 60 G C 0.631 175.544 174.900 0.021 0.000 0.982 60 G CA 0.105 45.228 45.100 0.039 0.000 0.641 60 G HN 0.930 nan 8.290 nan 0.000 0.527 61 G N -1.636 107.170 108.800 0.009 0.000 2.515 61 G HA2 0.246 4.208 3.960 0.005 0.000 0.686 61 G HA3 0.246 4.208 3.960 0.005 0.000 0.686 61 G C 0.503 175.388 174.900 -0.025 0.000 1.274 61 G CA 0.091 45.169 45.100 -0.037 0.000 0.874 61 G HN 1.420 nan 8.290 nan 0.000 0.631 62 I N 0.386 120.904 120.570 -0.086 0.000 2.208 62 I HA -0.073 4.100 4.170 0.005 0.000 0.245 62 I C 2.289 178.359 176.117 -0.077 0.000 1.097 62 I CA 2.965 64.219 61.300 -0.076 0.000 1.363 62 I CB -0.245 37.668 38.000 -0.145 0.000 1.051 62 I HN 0.821 nan 8.210 nan 0.000 0.413 63 E N -0.031 120.112 120.200 -0.095 0.000 2.047 63 E HA -0.304 4.049 4.350 0.005 0.000 0.191 63 E C 2.196 178.695 176.600 -0.169 0.000 0.987 63 E CA 1.155 57.462 56.400 -0.155 0.000 0.799 63 E CB -0.132 29.545 29.700 -0.039 0.000 0.752 63 E HN 0.275 nan 8.360 nan 0.000 0.449 64 K N -0.042 120.342 120.400 -0.027 0.000 2.097 64 K HA -0.208 4.115 4.320 0.005 0.000 0.206 64 K C 1.897 178.517 176.600 0.033 0.000 1.049 64 K CA 1.555 57.862 56.287 0.034 0.000 0.933 64 K CB -0.587 31.952 32.500 0.064 0.000 0.717 64 K HN 0.321 nan 8.250 nan 0.000 0.442 65 Y N -0.065 120.177 120.300 -0.096 0.000 2.220 65 Y HA -0.076 4.477 4.550 0.004 0.000 0.291 65 Y C 1.788 177.594 175.900 -0.156 0.000 1.129 65 Y CA 1.697 59.737 58.100 -0.099 0.000 1.161 65 Y CB -0.000 38.399 38.460 -0.102 0.000 0.997 65 Y HN -0.030 nan 8.280 nan 0.000 0.522 66 M N -0.659 118.665 119.600 -0.460 0.000 2.435 66 M HA -0.226 4.256 4.480 0.005 0.000 0.262 66 M C 0.746 176.772 176.300 -0.456 0.000 1.065 66 M CA 1.822 56.775 55.300 -0.578 0.000 1.076 66 M CB -0.314 31.959 32.600 -0.545 0.000 1.403 66 M HN 0.469 nan 8.290 nan 0.000 0.454 67 H N -1.720 117.241 119.070 -0.182 0.000 2.755 67 H HA 0.184 4.743 4.556 0.004 0.000 0.273 67 H C 1.279 176.542 175.328 -0.108 0.000 1.055 67 H CA -0.409 55.564 56.048 -0.124 0.000 1.191 67 H CB 0.436 30.157 29.762 -0.068 0.000 1.536 67 H HN 0.258 nan 8.280 nan 0.000 0.529 68 S N 0.514 116.180 115.700 -0.057 0.000 2.632 68 S HA -0.091 4.381 4.470 0.005 0.000 0.254 68 S C 1.124 175.697 174.600 -0.044 0.000 1.291 68 S CA -0.259 57.930 58.200 -0.019 0.000 0.974 68 S CB 0.652 63.859 63.200 0.013 0.000 1.016 68 S HN 0.335 nan 8.310 nan 0.000 0.579 69 N N -0.810 117.889 118.700 -0.002 0.000 2.322 69 N HA 0.244 4.987 4.740 0.005 0.000 0.194 69 N C -0.618 174.890 175.510 -0.004 0.000 1.126 69 N CA -0.037 53.013 53.050 0.001 0.000 0.845 69 N CB -0.450 38.055 38.487 0.030 0.000 0.976 69 N HN 0.581 nan 8.380 nan 0.000 0.475 70 I N 0.043 120.590 120.570 -0.038 0.000 2.321 70 I HA 0.116 4.289 4.170 0.005 0.000 0.291 70 I C 1.020 177.059 176.117 -0.129 0.000 0.998 70 I CA -0.384 60.910 61.300 -0.010 0.000 1.227 70 I CB 1.736 39.783 38.000 0.078 0.000 1.368 70 I HN 0.014 nan 8.210 nan 0.000 0.466 71 S N 5.585 121.261 115.700 -0.040 0.000 2.371 71 S HA 0.080 4.553 4.470 0.005 0.000 0.221 71 S C -0.247 174.173 174.600 -0.300 0.000 1.036 71 S CA 0.716 58.829 58.200 -0.146 0.000 0.965 71 S CB 0.258 63.502 63.200 0.075 0.000 0.845 71 S HN 0.554 nan 8.310 nan 0.000 0.475 72 W N 0.378 121.732 121.300 0.090 0.000 3.138 72 W HA 0.593 5.256 4.660 0.004 0.000 0.331 72 W C -1.183 175.431 176.519 0.157 0.000 1.166 72 W CA -0.719 56.714 57.345 0.147 0.000 1.212 72 W CB 0.982 30.479 29.460 0.061 0.000 1.399 72 W HN -0.049 nan 8.180 nan 0.000 0.514 73 L N 2.492 123.963 121.223 0.413 0.000 2.360 73 L HA 0.352 4.695 4.340 0.005 0.000 0.271 73 L C 1.768 178.761 176.870 0.205 0.000 1.057 73 L CA -0.733 54.260 54.840 0.254 0.000 0.803 73 L CB 1.437 43.614 42.059 0.198 0.000 1.207 73 L HN 0.638 nan 8.230 nan 0.000 0.445 74 K N 1.523 122.013 120.400 0.149 0.000 2.044 74 K HA -0.236 4.087 4.320 0.005 0.000 0.210 74 K C 1.778 178.428 176.600 0.083 0.000 1.049 74 K CA 1.839 58.186 56.287 0.101 0.000 0.927 74 K CB -0.077 32.472 32.500 0.082 0.000 0.713 74 K HN 0.568 nan 8.250 nan 0.000 0.443 75 I N 1.857 122.484 120.570 0.096 0.000 2.361 75 I HA -0.208 3.965 4.170 0.005 0.000 0.251 75 I C 2.136 178.260 176.117 0.012 0.000 1.133 75 I CA 1.520 62.864 61.300 0.074 0.000 1.413 75 I CB -0.226 37.843 38.000 0.117 0.000 1.073 75 I HN 0.327 nan 8.210 nan 0.000 0.424 76 E N 0.052 120.235 120.200 -0.028 0.000 2.106 76 E HA -0.197 4.156 4.350 0.005 0.000 0.192 76 E C 2.227 178.894 176.600 0.113 0.000 0.984 76 E CA 1.132 57.406 56.400 -0.209 0.000 0.806 76 E CB -0.113 29.480 29.700 -0.179 0.000 0.750 76 E HN 0.553 nan 8.360 nan 0.000 0.458 77 L N 0.473 121.751 121.223 0.092 0.000 2.109 77 L HA -0.112 4.230 4.340 0.005 0.000 0.207 77 L C 2.330 179.198 176.870 -0.004 0.000 1.086 77 L CA 0.961 55.786 54.840 -0.026 0.000 0.760 77 L CB -0.301 41.703 42.059 -0.092 0.000 0.910 77 L HN 0.138 nan 8.230 nan 0.000 0.437 78 E N 0.200 120.413 120.200 0.022 0.000 2.077 78 E HA -0.262 4.091 4.350 0.005 0.000 0.193 78 E C 2.107 178.743 176.600 0.059 0.000 0.989 78 E CA 1.148 57.565 56.400 0.028 0.000 0.800 78 E CB -0.148 29.569 29.700 0.028 0.000 0.746 78 E HN 0.246 nan 8.360 nan 0.000 0.452 79 L N 1.262 122.529 121.223 0.074 0.000 2.046 79 L HA -0.142 4.201 4.340 0.005 0.000 0.208 79 L C 2.169 179.221 176.870 0.303 0.000 1.077 79 L CA 1.347 56.255 54.840 0.114 0.000 0.747 79 L CB -0.427 41.617 42.059 -0.024 0.000 0.896 79 L HN 0.155 nan 8.230 nan 0.000 0.432 80 L N -1.315 120.126 121.223 0.363 0.000 1.989 80 L HA -0.263 4.080 4.340 0.005 0.000 0.211 80 L C 2.443 179.446 176.870 0.223 0.000 1.071 80 L CA 1.971 56.961 54.840 0.249 0.000 0.749 80 L CB -0.362 41.620 42.059 -0.127 0.000 0.890 80 L HN 0.333 nan 8.230 nan 0.000 0.431 81 S N -0.076 115.693 115.700 0.116 0.000 2.368 81 S HA -0.167 4.306 4.470 0.005 0.000 0.225 81 S C 2.044 176.727 174.600 0.139 0.000 1.030 81 S CA 1.172 59.440 58.200 0.114 0.000 0.999 81 S CB -0.451 62.770 63.200 0.035 0.000 0.844 81 S HN 0.673 nan 8.310 nan 0.000 0.459 82 A N 0.407 123.297 122.820 0.116 0.000 1.898 82 A HA -0.127 4.196 4.320 0.005 0.000 0.216 82 A C 2.406 180.049 177.584 0.097 0.000 1.181 82 A CA 1.439 53.532 52.037 0.093 0.000 0.620 82 A CB -1.201 17.843 19.000 0.074 0.000 0.819 82 A HN 0.611 nan 8.150 nan 0.000 0.442 83 C N -2.268 117.111 119.300 0.131 0.000 2.453 83 C HA -0.069 4.394 4.460 0.005 0.000 0.277 83 C C 2.496 177.479 174.990 -0.012 0.000 1.262 83 C CA 0.916 59.978 59.018 0.074 0.000 1.718 83 C CB -1.609 26.221 27.740 0.150 0.000 2.031 83 C HN 0.700 nan 8.230 nan 0.000 0.480 84 Y N 1.152 121.407 120.300 -0.074 0.000 2.181 84 Y HA -0.223 4.326 4.550 -0.000 0.000 0.288 84 Y C 2.720 178.563 175.900 -0.095 0.000 1.146 84 Y CA 1.752 59.734 58.100 -0.196 0.000 1.164 84 Y CB -0.632 37.543 38.460 -0.475 0.000 0.982 84 Y HN 0.437 nan 8.280 nan 0.000 0.515 85 Q N -0.260 119.621 119.800 0.135 0.000 2.061 85 Q HA -0.229 4.113 4.340 0.005 0.000 0.204 85 Q C 2.392 178.421 176.000 0.049 0.000 0.984 85 Q CA 1.975 57.834 55.803 0.093 0.000 0.846 85 Q CB -0.370 28.419 28.738 0.086 0.000 0.902 85 Q HN 0.561 nan 8.270 nan 0.000 0.421 86 I N 0.122 120.713 120.570 0.034 0.000 2.315 86 I HA -0.227 3.946 4.170 0.005 0.000 0.248 86 I C 2.040 178.156 176.117 -0.002 0.000 1.117 86 I CA 0.862 62.173 61.300 0.017 0.000 1.404 86 I CB -0.062 37.948 38.000 0.016 0.000 1.071 86 I HN 0.148 nan 8.210 nan 0.000 0.419 87 A N 0.827 123.630 122.820 -0.028 0.000 1.929 87 A HA -0.126 4.197 4.320 0.005 0.000 0.216 87 A C 2.187 179.754 177.584 -0.029 0.000 1.176 87 A CA 1.273 53.278 52.037 -0.053 0.000 0.628 87 A CB -0.716 18.209 19.000 -0.126 0.000 0.816 87 A HN 0.485 nan 8.150 nan 0.000 0.444 88 I N -0.252 120.313 120.570 -0.008 0.000 2.315 88 I HA -0.227 3.946 4.170 0.005 0.000 0.248 88 I C 2.201 178.331 176.117 0.022 0.000 1.117 88 I CA 0.960 62.271 61.300 0.019 0.000 1.404 88 I CB -0.237 37.796 38.000 0.055 0.000 1.071 88 I HN 0.280 nan 8.210 nan 0.000 0.419 89 L N 0.192 121.427 121.223 0.021 0.000 2.191 89 L HA -0.148 4.194 4.340 0.005 0.000 0.212 89 L C 1.691 178.568 176.870 0.012 0.000 1.103 89 L CA 0.923 55.774 54.840 0.019 0.000 0.769 89 L CB -0.382 41.689 42.059 0.020 0.000 0.908 89 L HN 0.234 nan 8.230 nan 0.000 0.438 90 E N -0.100 120.104 120.200 0.005 0.000 2.368 90 E HA -0.024 4.328 4.350 0.005 0.000 0.188 90 E C -0.339 176.261 176.600 0.001 0.000 1.061 90 E CA 0.116 56.517 56.400 0.001 0.000 0.933 90 E CB -0.011 29.686 29.700 -0.005 0.000 1.091 90 E HN 0.257 nan 8.360 nan 0.000 0.458 91 D N -0.235 120.168 120.400 0.006 0.000 3.041 91 D HA -0.191 4.452 4.640 0.005 0.000 0.220 91 D C -0.236 176.067 176.300 0.005 0.000 1.157 91 D CA 0.681 54.687 54.000 0.009 0.000 0.876 91 D CB -1.037 39.768 40.800 0.009 0.000 1.107 91 D HN 0.263 nan 8.370 nan 0.000 0.422 92 M N 0.136 119.734 119.600 -0.004 0.000 2.250 92 M HA 0.186 4.669 4.480 0.005 0.000 0.344 92 M C 0.724 177.024 176.300 -0.001 0.000 1.150 92 M CA 0.031 55.324 55.300 -0.012 0.000 1.147 92 M CB 1.025 33.602 32.600 -0.038 0.000 1.498 92 M HN -0.183 nan 8.290 nan 0.000 0.461 93 K N 1.206 121.609 120.400 0.006 0.000 2.237 93 K HA 0.154 4.477 4.320 0.005 0.000 0.270 93 K C 0.884 177.501 176.600 0.028 0.000 1.015 93 K CA -0.589 55.714 56.287 0.027 0.000 0.949 93 K CB 1.093 33.611 32.500 0.030 0.000 0.976 93 K HN 0.455 nan 8.250 nan 0.000 0.472 94 V N 2.484 122.441 119.914 0.072 0.000 2.282 94 V HA -0.274 3.849 4.120 0.005 0.000 0.249 94 V C 2.082 178.230 176.094 0.091 0.000 1.057 94 V CA 1.717 64.080 62.300 0.105 0.000 1.032 94 V CB -0.493 31.456 31.823 0.210 0.000 0.645 94 V HN 0.642 nan 8.190 nan 0.000 0.447 95 L N 0.234 121.510 121.223 0.088 0.000 2.079 95 L HA -0.196 4.146 4.340 0.005 0.000 0.210 95 L C 2.092 178.981 176.870 0.032 0.000 1.081 95 L CA 2.050 56.933 54.840 0.072 0.000 0.752 95 L CB -0.907 41.189 42.059 0.061 0.000 0.896 95 L HN 0.358 nan 8.230 nan 0.000 0.433 96 D N -0.896 119.510 120.400 0.010 0.000 2.178 96 D HA -0.123 4.520 4.640 0.005 0.000 0.202 96 D C 2.349 178.614 176.300 -0.058 0.000 0.974 96 D CA 1.276 55.267 54.000 -0.014 0.000 0.841 96 D CB -0.001 40.791 40.800 -0.013 0.000 0.953 96 D HN 0.384 nan 8.370 nan 0.000 0.478 97 I N 0.702 121.206 120.570 -0.110 0.000 2.202 97 I HA -0.223 3.949 4.170 0.005 0.000 0.242 97 I C 2.300 178.247 176.117 -0.283 0.000 1.091 97 I CA 0.735 61.876 61.300 -0.265 0.000 1.368 97 I CB -0.186 37.528 38.000 -0.477 0.000 1.058 97 I HN -0.119 nan 8.210 nan 0.000 0.410 98 S N 0.385 115.995 115.700 -0.151 0.000 2.370 98 S HA -0.258 4.215 4.470 0.005 0.000 0.226 98 S C 1.879 176.478 174.600 -0.001 0.000 1.033 98 S CA 1.869 60.056 58.200 -0.021 0.000 1.011 98 S CB -0.311 62.957 63.200 0.113 0.000 0.852 98 S HN 0.464 nan 8.310 nan 0.000 0.457 99 E N 1.843 122.044 120.200 0.001 0.000 2.031 99 E HA -0.124 4.229 4.350 0.005 0.000 0.193 99 E C 2.050 178.658 176.600 0.013 0.000 0.994 99 E CA 1.311 57.722 56.400 0.018 0.000 0.800 99 E CB -0.489 29.221 29.700 0.016 0.000 0.752 99 E HN 0.491 nan 8.360 nan 0.000 0.447 100 M N -0.058 119.532 119.600 -0.016 0.000 2.082 100 M HA -0.185 4.298 4.480 0.005 0.000 0.258 100 M C 1.818 178.132 176.300 0.024 0.000 1.069 100 M CA 1.723 57.018 55.300 -0.009 0.000 1.102 100 M CB -0.126 32.449 32.600 -0.041 0.000 1.336 100 M HN 0.258 nan 8.290 nan 0.000 0.404 101 L N 0.134 121.370 121.223 0.022 0.000 2.376 101 L HA -0.010 4.333 4.340 0.005 0.000 0.219 101 L C 1.687 178.702 176.870 0.242 0.000 1.133 101 L CA 0.112 55.042 54.840 0.151 0.000 0.816 101 L CB -0.733 41.427 42.059 0.168 0.000 0.933 101 L HN 0.408 nan 8.230 nan 0.000 0.449 102 S N -0.469 115.322 115.700 0.150 0.000 2.661 102 S HA 0.179 4.652 4.470 0.005 0.000 0.265 102 S C 1.126 175.803 174.600 0.127 0.000 1.225 102 S CA -0.586 57.707 58.200 0.155 0.000 0.986 102 S CB 0.799 64.062 63.200 0.105 0.000 1.008 102 S HN 0.118 nan 8.310 nan 0.000 0.565 103 L N 0.827 122.116 121.223 0.111 0.000 2.353 103 L HA -0.085 4.258 4.340 0.005 0.000 0.220 103 L C 2.248 179.153 176.870 0.059 0.000 1.133 103 L CA 1.159 56.047 54.840 0.080 0.000 0.798 103 L CB -0.911 41.186 42.059 0.064 0.000 0.922 103 L HN 0.716 nan 8.230 nan 0.000 0.445 104 N N -1.077 117.657 118.700 0.057 0.000 2.494 104 N HA -0.123 4.620 4.740 0.005 0.000 0.182 104 N C 0.871 176.405 175.510 0.039 0.000 1.076 104 N CA 0.479 53.554 53.050 0.043 0.000 0.908 104 N CB 0.276 38.787 38.487 0.040 0.000 0.967 104 N HN 0.353 nan 8.380 nan 0.000 0.449 105 D N -0.607 119.821 120.400 0.047 0.000 2.816 105 D HA 0.141 4.784 4.640 0.005 0.000 0.139 105 D C 1.191 177.518 176.300 0.045 0.000 1.328 105 D CA -0.318 53.706 54.000 0.039 0.000 1.565 105 D CB -0.291 40.528 40.800 0.031 0.000 1.687 105 D HN -0.192 nan 8.370 nan 0.000 0.184 106 L N 0.323 121.577 121.223 0.052 0.000 2.201 106 L HA 0.148 4.491 4.340 0.005 0.000 0.212 106 L C 1.102 178.019 176.870 0.078 0.000 1.105 106 L CA 0.865 55.740 54.840 0.057 0.000 0.775 106 L CB -0.293 41.796 42.059 0.052 0.000 0.913 106 L HN 0.450 nan 8.230 nan 0.000 0.440 107 R N -0.442 120.121 120.500 0.105 0.000 3.651 107 R HA -0.203 4.140 4.340 0.005 0.000 0.292 107 R C 1.076 177.474 176.300 0.163 0.000 1.161 107 R CA -0.059 56.117 56.100 0.128 0.000 0.787 107 R CB -1.008 29.338 30.300 0.078 0.000 1.249 107 R HN 0.220 nan 8.270 nan 0.000 0.476 108 I N -0.247 120.417 120.570 0.157 0.000 2.226 108 I HA -0.176 3.997 4.170 0.005 0.000 0.245 108 I C 1.155 177.266 176.117 -0.009 0.000 1.100 108 I CA 1.753 63.075 61.300 0.036 0.000 1.374 108 I CB -0.557 37.392 38.000 -0.085 0.000 1.057 108 I HN 0.098 nan 8.210 nan 0.000 0.413 109 F N 1.409 121.517 119.950 0.264 0.000 2.522 109 F HA 0.368 4.899 4.527 0.007 0.000 0.324 109 F C -1.817 174.108 175.800 0.207 0.000 1.077 109 F CA -2.211 55.972 58.000 0.305 0.000 0.944 109 F CB 1.092 40.221 39.000 0.214 0.000 1.175 109 F HN -0.175 nan 8.300 nan 0.000 0.468 110 P HA 0.121 nan 4.420 nan 0.000 0.214 110 P C -0.964 176.393 177.300 0.095 0.000 1.807 110 P CA 0.027 63.234 63.100 0.178 0.000 0.921 110 P CB 0.100 31.890 31.700 0.150 0.000 1.835 111 K N 0.051 120.532 120.400 0.134 0.000 2.443 111 K HA 0.421 4.744 4.320 0.005 0.000 0.251 111 K C 0.559 177.212 176.600 0.088 0.000 0.972 111 K CA -0.459 55.859 56.287 0.051 0.000 0.833 111 K CB 1.959 34.464 32.500 0.008 0.000 1.317 111 K HN 0.053 nan 8.250 nan 0.000 0.441 112 T N -2.000 112.594 114.554 0.067 0.000 2.816 112 T HA 0.221 4.573 4.350 0.005 0.000 0.282 112 T C -1.871 172.887 174.700 0.096 0.000 0.993 112 T CA -1.435 60.710 62.100 0.075 0.000 0.994 112 T CB 0.917 69.821 68.868 0.060 0.000 1.025 112 T HN 0.121 nan 8.240 nan 0.000 0.529 113 P HA -0.039 nan 4.420 nan 0.000 0.216 113 P C 1.730 179.100 177.300 0.116 0.000 1.150 113 P CA 0.926 64.084 63.100 0.095 0.000 0.837 113 P CB -0.049 31.696 31.700 0.075 0.000 0.786 114 S N -0.805 114.958 115.700 0.105 0.000 2.387 114 S HA -0.158 4.315 4.470 0.005 0.000 0.226 114 S C 1.926 176.611 174.600 0.142 0.000 1.026 114 S CA 1.051 59.318 58.200 0.113 0.000 0.972 114 S CB -0.719 62.533 63.200 0.087 0.000 0.814 114 S HN 0.303 nan 8.310 nan 0.000 0.477 115 Q N 0.652 120.545 119.800 0.155 0.000 2.084 115 Q HA -0.062 4.281 4.340 0.005 0.000 0.202 115 Q C 2.153 178.363 176.000 0.350 0.000 0.978 115 Q CA 1.154 57.101 55.803 0.240 0.000 0.844 115 Q CB -0.357 28.488 28.738 0.179 0.000 0.898 115 Q HN 0.456 nan 8.270 nan 0.000 0.426 116 L N 0.191 121.578 121.223 0.273 0.000 1.994 116 L HA -0.246 4.097 4.340 0.005 0.000 0.208 116 L C 2.672 179.608 176.870 0.111 0.000 1.071 116 L CA 1.455 56.425 54.840 0.217 0.000 0.745 116 L CB -0.353 41.798 42.059 0.155 0.000 0.892 116 L HN 0.293 nan 8.230 nan 0.000 0.431 117 Q N -0.207 119.686 119.800 0.156 0.000 2.079 117 Q HA -0.190 4.153 4.340 0.005 0.000 0.200 117 Q C 2.041 178.138 176.000 0.162 0.000 0.974 117 Q CA 1.451 57.346 55.803 0.154 0.000 0.840 117 Q CB 0.140 29.009 28.738 0.219 0.000 0.898 117 Q HN 0.445 nan 8.270 nan 0.000 0.430 118 N N -0.482 118.303 118.700 0.143 0.000 2.120 118 N HA -0.114 4.629 4.740 0.005 0.000 0.188 118 N C 1.676 177.202 175.510 0.026 0.000 1.024 118 N CA 1.844 54.965 53.050 0.119 0.000 0.852 118 N CB -0.476 38.072 38.487 0.103 0.000 1.003 118 N HN 0.234 nan 8.380 nan 0.000 0.424 119 T N 0.399 114.924 114.554 -0.049 0.000 2.821 119 T HA -0.132 4.221 4.350 0.005 0.000 0.267 119 T C 1.705 176.190 174.700 -0.358 0.000 1.046 119 T CA 0.712 62.647 62.100 -0.275 0.000 1.139 119 T CB -0.391 68.116 68.868 -0.602 0.000 0.871 119 T HN 0.282 nan 8.240 nan 0.000 0.454 120 Y N 0.974 120.965 120.300 -0.516 0.000 2.128 120 Y HA -0.220 4.329 4.550 -0.002 0.000 0.284 120 Y C 1.945 177.478 175.900 -0.612 0.000 1.154 120 Y CA 1.006 58.666 58.100 -0.734 0.000 1.149 120 Y CB -0.709 37.041 38.460 -1.182 0.000 0.976 120 Y HN 0.296 nan 8.280 nan 0.000 0.505 121 Y N 0.245 120.328 120.300 -0.361 0.000 2.314 121 Y HA -0.138 4.418 4.550 0.011 0.000 0.293 121 Y C 2.436 178.156 175.900 -0.300 0.000 1.129 121 Y CA 1.483 59.356 58.100 -0.378 0.000 1.201 121 Y CB -0.143 38.209 38.460 -0.181 0.000 0.999 121 Y HN 0.038 nan 8.280 nan 0.000 0.541 122 K N -0.415 119.911 120.400 -0.123 0.000 2.097 122 K HA -0.175 4.148 4.320 0.005 0.000 0.205 122 K C 1.868 178.355 176.600 -0.189 0.000 1.050 122 K CA 1.051 57.264 56.287 -0.124 0.000 0.938 122 K CB -0.315 32.117 32.500 -0.114 0.000 0.718 122 K HN 0.172 nan 8.250 nan 0.000 0.442 123 L N 1.898 122.950 121.223 -0.286 0.000 2.046 123 L HA -0.166 4.177 4.340 0.005 0.000 0.208 123 L C 1.801 178.500 176.870 -0.285 0.000 1.077 123 L CA 1.807 56.471 54.840 -0.293 0.000 0.747 123 L CB -0.165 41.678 42.059 -0.360 0.000 0.896 123 L HN 0.009 nan 8.230 nan 0.000 0.432 124 K N -0.843 119.322 120.400 -0.392 0.000 2.148 124 K HA -0.175 4.147 4.320 0.005 0.000 0.204 124 K C 1.918 178.409 176.600 -0.183 0.000 1.050 124 K CA 1.076 57.161 56.287 -0.336 0.000 0.942 124 K CB -0.074 32.136 32.500 -0.483 0.000 0.724 124 K HN 0.177 nan 8.250 nan 0.000 0.446 125 K N 1.283 121.596 120.400 -0.144 0.000 2.444 125 K HA -0.053 4.270 4.320 0.005 0.000 0.193 125 K C -0.491 176.059 176.600 -0.084 0.000 1.024 125 K CA 0.353 56.587 56.287 -0.087 0.000 1.077 125 K CB 0.279 32.742 32.500 -0.061 0.000 0.833 125 K HN 0.068 nan 8.250 nan 0.000 0.517 126 E N -0.049 120.089 120.200 -0.104 0.000 2.586 126 E HA -0.231 4.122 4.350 0.005 0.000 0.259 126 E C 0.333 176.891 176.600 -0.071 0.000 1.107 126 E CA 0.228 56.576 56.400 -0.087 0.000 0.754 126 E CB -1.609 28.050 29.700 -0.068 0.000 1.335 126 E HN 0.409 nan 8.360 nan 0.000 0.411 127 L N -0.038 121.139 121.223 -0.076 0.000 2.418 127 L HA 0.191 4.534 4.340 0.005 0.000 0.218 127 L C 1.375 178.211 176.870 -0.058 0.000 1.125 127 L CA 0.690 55.495 54.840 -0.058 0.000 0.835 127 L CB -0.115 41.912 42.059 -0.053 0.000 0.953 127 L HN 0.268 nan 8.230 nan 0.000 0.454 128 I N -4.623 115.899 120.570 -0.080 0.000 2.969 128 I HA 0.461 4.634 4.170 0.005 0.000 0.307 128 I C -1.073 174.994 176.117 -0.083 0.000 1.149 128 I CA -1.009 60.245 61.300 -0.077 0.000 1.008 128 I CB 1.884 39.822 38.000 -0.104 0.000 1.232 128 I HN -0.244 nan 8.210 nan 0.000 0.435 129 Q N 2.342 122.106 119.800 -0.060 0.000 2.240 129 Q HA 0.476 4.819 4.340 0.005 0.000 0.260 129 Q C -0.605 175.362 176.000 -0.055 0.000 1.018 129 Q CA -1.004 54.767 55.803 -0.053 0.000 0.898 129 Q CB 2.565 31.286 28.738 -0.028 0.000 1.301 129 Q HN 0.619 nan 8.270 nan 0.000 0.469 130 V N 2.399 122.285 119.914 -0.046 0.000 2.302 130 V HA 0.107 4.229 4.120 0.005 0.000 0.244 130 V C 0.140 176.233 176.094 -0.001 0.000 1.160 130 V CA 0.378 62.657 62.300 -0.035 0.000 1.127 130 V CB -1.332 30.473 31.823 -0.031 0.000 1.253 130 V HN 0.726 nan 8.190 nan 0.000 0.496 131 E N 1.562 121.771 120.200 0.015 0.000 2.422 131 E HA 0.368 4.721 4.350 0.005 0.000 0.280 131 E C -1.745 174.901 176.600 0.078 0.000 1.091 131 E CA -1.228 55.198 56.400 0.045 0.000 0.849 131 E CB 0.755 30.476 29.700 0.035 0.000 1.353 131 E HN 0.189 nan 8.360 nan 0.000 0.449 132 D N 0.747 121.207 120.400 0.100 0.000 2.488 132 D HA 0.144 4.787 4.640 0.005 0.000 0.238 132 D C -0.355 176.022 176.300 0.129 0.000 1.138 132 D CA 0.456 54.538 54.000 0.136 0.000 0.873 132 D CB 0.410 41.288 40.800 0.130 0.000 1.183 132 D HN 0.262 nan 8.370 nan 0.000 0.458 133 I N 4.948 125.625 120.570 0.178 0.000 2.382 133 I HA 0.241 4.414 4.170 0.005 0.000 0.286 133 I C -2.195 174.014 176.117 0.154 0.000 1.002 133 I CA -2.383 59.017 61.300 0.166 0.000 1.135 133 I CB 1.428 39.564 38.000 0.227 0.000 1.288 133 I HN 0.079 nan 8.210 nan 0.000 0.448 134 P HA 0.211 nan 4.420 nan 0.000 0.277 134 P C -0.744 176.597 177.300 0.069 0.000 1.240 134 P CA -0.698 62.449 63.100 0.078 0.000 0.798 134 P CB 1.115 32.853 31.700 0.063 0.000 0.979 135 K N 2.435 122.859 120.400 0.039 0.000 2.315 135 K HA 0.196 4.518 4.320 0.005 0.000 0.291 135 K C 0.276 176.893 176.600 0.029 0.000 1.074 135 K CA -0.232 56.070 56.287 0.026 0.000 0.936 135 K CB -0.154 32.342 32.500 -0.007 0.000 1.049 135 K HN 0.341 nan 8.250 nan 0.000 0.471 136 N N 3.427 122.149 118.700 0.037 0.000 2.520 136 N HA 0.062 4.805 4.740 0.005 0.000 0.273 136 N C -0.245 175.278 175.510 0.022 0.000 1.155 136 N CA 0.035 53.103 53.050 0.030 0.000 0.967 136 N CB 1.009 39.516 38.487 0.032 0.000 1.092 136 N HN 0.269 nan 8.380 nan 0.000 0.457 137 K N 2.210 122.620 120.400 0.017 0.000 2.237 137 K HA 0.284 4.607 4.320 0.005 0.000 0.270 137 K C -1.459 175.148 176.600 0.012 0.000 1.015 137 K CA -1.019 55.276 56.287 0.012 0.000 0.949 137 K CB 0.383 32.889 32.500 0.010 0.000 0.976 137 K HN 0.469 nan 8.250 nan 0.000 0.472 138 P HA 0.310 nan 4.420 nan 0.000 0.297 138 P C -0.162 177.143 177.300 0.007 0.000 1.303 138 P CA -0.314 62.792 63.100 0.009 0.000 0.753 138 P CB 0.431 32.136 31.700 0.008 0.000 1.281 139 G N -0.906 107.898 108.800 0.006 0.000 2.629 139 G HA2 -0.100 3.862 3.960 0.005 0.000 0.686 139 G HA3 -0.100 3.862 3.960 0.005 0.000 0.686 139 G C -0.628 174.275 174.900 0.005 0.000 1.232 139 G CA -0.817 44.286 45.100 0.005 0.000 0.803 139 G HN 0.695 nan 8.290 nan 0.000 0.638 140 R N 0.407 120.910 120.500 0.004 0.000 2.756 140 R HA 0.210 4.553 4.340 0.005 0.000 0.264 140 R C 0.584 176.887 176.300 0.004 0.000 1.026 140 R CA -0.034 56.068 56.100 0.004 0.000 1.121 140 R CB 0.289 30.590 30.300 0.003 0.000 0.999 140 R HN 0.381 nan 8.270 nan 0.000 0.449 141 K N 2.596 122.999 120.400 0.004 0.000 2.144 141 K HA 0.130 4.453 4.320 0.005 0.000 0.270 141 K C 0.194 176.796 176.600 0.004 0.000 1.005 141 K CA -0.442 55.848 56.287 0.005 0.000 0.932 141 K CB 0.891 33.394 32.500 0.005 0.000 1.021 141 K HN 0.475 nan 8.250 nan 0.000 0.462 142 R N 2.051 122.554 120.500 0.005 0.000 2.679 142 R HA -0.036 4.307 4.340 0.005 0.000 0.268 142 R C 0.509 176.811 176.300 0.004 0.000 1.044 142 R CA 0.104 56.206 56.100 0.004 0.000 1.105 142 R CB 0.549 30.852 30.300 0.005 0.000 0.989 142 R HN 0.651 nan 8.270 nan 0.000 0.447 143 K N 0.000 120.402 120.400 0.003 0.000 2.780 143 K HA 0.000 4.323 4.320 0.005 0.000 0.191 143 K CA 0.000 56.289 56.287 0.003 0.000 0.838 143 K CB 0.000 32.501 32.500 0.002 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543