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 1ltt_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.269 nan 4.420 nan 0.000 0.269 2 P C 0.128 177.433 177.300 0.010 0.000 1.211 2 P CA -0.038 63.071 63.100 0.015 0.000 0.781 2 P CB 0.420 32.135 31.700 0.026 0.000 0.877 3 Q N -0.744 119.058 119.800 0.005 0.000 2.280 3 Q HA 0.111 4.451 4.340 0.000 0.000 0.244 3 Q C 0.341 176.340 176.000 -0.002 0.000 0.847 3 Q CA 0.634 56.438 55.803 0.001 0.000 0.945 3 Q CB 0.557 29.295 28.738 -0.001 0.000 1.115 3 Q HN 0.688 nan 8.270 nan 0.000 0.513 4 T N -2.867 111.685 114.554 -0.003 0.000 2.901 4 T HA 0.461 4.811 4.350 0.000 0.000 0.293 4 T C 0.815 175.508 174.700 -0.011 0.000 1.084 4 T CA -0.786 61.309 62.100 -0.009 0.000 1.008 4 T CB 1.538 70.399 68.868 -0.013 0.000 1.170 4 T HN 0.029 nan 8.240 nan 0.000 0.509 5 I N 0.680 121.237 120.570 -0.022 0.000 2.361 5 I HA -0.159 4.011 4.170 0.000 0.000 0.251 5 I C 2.106 178.202 176.117 -0.034 0.000 1.133 5 I CA 1.544 62.824 61.300 -0.033 0.000 1.413 5 I CB -0.229 37.742 38.000 -0.050 0.000 1.073 5 I HN 0.849 nan 8.210 nan 0.000 0.424 6 T N 0.167 114.702 114.554 -0.031 0.000 2.746 6 T HA -0.244 4.106 4.350 0.000 0.000 0.267 6 T C 1.688 176.378 174.700 -0.015 0.000 1.039 6 T CA 1.735 63.817 62.100 -0.030 0.000 1.142 6 T CB -0.239 68.611 68.868 -0.030 0.000 0.866 6 T HN 0.485 nan 8.240 nan 0.000 0.444 7 E N 0.519 120.714 120.200 -0.008 0.000 2.038 7 E HA -0.154 4.196 4.350 0.000 0.000 0.195 7 E C 2.176 178.788 176.600 0.019 0.000 1.000 7 E CA 0.997 57.397 56.400 0.001 0.000 0.803 7 E CB -0.202 29.498 29.700 -0.001 0.000 0.750 7 E HN 0.261 nan 8.360 nan 0.000 0.448 8 L N 0.946 122.188 121.223 0.031 0.000 2.083 8 L HA -0.164 4.176 4.340 0.000 0.000 0.209 8 L C 2.376 179.325 176.870 0.132 0.000 1.083 8 L CA 1.775 56.664 54.840 0.082 0.000 0.752 8 L CB -1.110 40.986 42.059 0.061 0.000 0.899 8 L HN 0.377 nan 8.230 nan 0.000 0.433 9 c N -0.139 118.489 118.600 0.046 0.000 2.425 9 c HA -0.131 4.440 4.570 0.000 0.000 0.277 9 c C 3.144 177.291 174.090 0.095 0.000 1.280 9 c CA 1.334 57.676 56.329 0.021 0.000 1.744 9 c CB -1.215 41.258 42.510 -0.062 0.000 1.989 9 c HN 0.834 nan 8.230 nan 0.000 0.491 10 S N 0.754 116.486 115.700 0.054 0.000 2.561 10 S HA -0.105 4.365 4.470 0.000 0.000 0.225 10 S C 1.157 175.774 174.600 0.029 0.000 0.977 10 S CA 1.023 59.245 58.200 0.036 0.000 0.926 10 S CB -0.752 62.452 63.200 0.006 0.000 0.769 10 S HN 0.919 nan 8.310 nan 0.000 0.533 11 E N -0.257 119.955 120.200 0.020 0.000 2.359 11 E HA 0.220 4.570 4.350 0.000 0.000 0.187 11 E C -0.854 175.510 176.600 -0.393 0.000 1.081 11 E CA -0.438 55.864 56.400 -0.162 0.000 0.929 11 E CB -0.305 29.264 29.700 -0.218 0.000 1.086 11 E HN 0.656 nan 8.360 nan 0.000 0.462 12 Y N 0.079 120.395 120.300 0.026 0.000 2.545 12 Y HA 0.432 4.982 4.550 0.000 0.000 0.348 12 Y C 0.191 176.139 175.900 0.080 0.000 1.002 12 Y CA -1.330 56.817 58.100 0.078 0.000 1.039 12 Y CB 1.523 40.047 38.460 0.106 0.000 1.271 12 Y HN -0.176 nan 8.280 nan 0.000 0.467 13 R N 0.880 121.543 120.500 0.271 0.000 2.490 13 R HA 0.259 4.599 4.340 0.000 0.000 0.278 13 R C -0.263 176.191 176.300 0.257 0.000 1.069 13 R CA -0.148 56.070 56.100 0.195 0.000 1.080 13 R CB 0.166 30.555 30.300 0.148 0.000 1.030 13 R HN 0.923 nan 8.270 nan 0.000 0.491 14 N N -0.969 117.841 118.700 0.183 0.000 2.818 14 N HA -0.187 4.553 4.740 0.000 0.000 0.250 14 N C -0.855 174.769 175.510 0.190 0.000 1.108 14 N CA 1.026 54.197 53.050 0.200 0.000 0.745 14 N CB -0.898 37.747 38.487 0.263 0.000 1.104 14 N HN 0.754 nan 8.380 nan 0.000 0.557 15 T N -1.910 112.693 114.554 0.081 0.000 2.949 15 T HA 0.696 5.046 4.350 0.000 0.000 0.287 15 T C -0.347 174.335 174.700 -0.029 0.000 1.034 15 T CA -0.701 61.366 62.100 -0.056 0.000 1.018 15 T CB 2.547 71.308 68.868 -0.178 0.000 1.135 15 T HN 0.297 nan 8.240 nan 0.000 0.532 16 Q N -0.119 119.648 119.800 -0.056 0.000 2.578 16 Q HA 0.530 4.870 4.340 0.000 0.000 0.284 16 Q C -1.697 174.246 176.000 -0.096 0.000 0.960 16 Q CA -1.192 54.564 55.803 -0.078 0.000 0.809 16 Q CB 1.213 29.891 28.738 -0.100 0.000 1.462 16 Q HN 0.521 nan 8.270 nan 0.000 0.392 17 I N 2.027 122.515 120.570 -0.137 0.000 2.395 17 I HA 0.313 4.483 4.170 0.000 0.000 0.289 17 I C -0.852 175.144 176.117 -0.201 0.000 1.023 17 I CA -0.375 60.853 61.300 -0.121 0.000 1.350 17 I CB 0.245 38.185 38.000 -0.101 0.000 1.409 17 I HN 0.646 nan 8.210 nan 0.000 0.507 18 Y N 3.554 123.795 120.300 -0.099 0.000 2.364 18 Y HA 0.293 4.843 4.550 0.000 0.000 0.340 18 Y C 0.445 176.271 175.900 -0.123 0.000 0.975 18 Y CA -0.467 57.585 58.100 -0.081 0.000 1.089 18 Y CB 1.920 40.329 38.460 -0.084 0.000 1.192 18 Y HN 0.401 nan 8.280 nan 0.000 0.454 19 T N 5.733 120.315 114.554 0.047 0.000 2.781 19 T HA 0.283 4.633 4.350 0.000 0.000 0.305 19 T C 1.002 175.682 174.700 -0.033 0.000 1.001 19 T CA -0.337 61.752 62.100 -0.019 0.000 0.950 19 T CB 0.420 69.271 68.868 -0.028 0.000 0.955 19 T HN 0.460 nan 8.240 nan 0.000 0.471 20 I N 2.363 122.856 120.570 -0.129 0.000 2.364 20 I HA 0.077 4.247 4.170 0.000 0.000 0.241 20 I C 1.422 177.437 176.117 -0.170 0.000 1.082 20 I CA 0.592 61.735 61.300 -0.262 0.000 1.401 20 I CB -1.112 36.534 38.000 -0.590 0.000 1.126 20 I HN 0.689 nan 8.210 nan 0.000 0.429 21 N N 2.334 120.958 118.700 -0.127 0.000 2.688 21 N HA -0.227 4.513 4.740 0.000 0.000 0.258 21 N C -0.802 174.687 175.510 -0.035 0.000 1.016 21 N CA 0.778 53.790 53.050 -0.062 0.000 0.747 21 N CB -0.754 37.709 38.487 -0.040 0.000 0.895 21 N HN 0.527 nan 8.380 nan 0.000 0.543 22 D N -1.075 119.310 120.400 -0.025 0.000 2.653 22 D HA 0.327 4.967 4.640 0.000 0.000 0.258 22 D C -0.901 175.514 176.300 0.192 0.000 1.252 22 D CA -0.578 53.466 54.000 0.072 0.000 0.777 22 D CB 0.834 41.692 40.800 0.098 0.000 1.339 22 D HN 0.373 nan 8.370 nan 0.000 0.422 23 K N 0.695 121.218 120.400 0.205 0.000 2.138 23 K HA 0.528 4.848 4.320 0.000 0.000 0.251 23 K C 0.170 176.963 176.600 0.322 0.000 1.015 23 K CA -0.480 55.931 56.287 0.206 0.000 0.917 23 K CB 0.600 33.147 32.500 0.079 0.000 1.021 23 K HN 0.344 nan 8.250 nan 0.000 0.485 24 I N 2.834 123.525 120.570 0.202 0.000 2.533 24 I HA -0.077 4.093 4.170 0.000 0.000 0.284 24 I C 1.000 177.158 176.117 0.068 0.000 1.109 24 I CA -0.280 61.008 61.300 -0.019 0.000 1.412 24 I CB 0.644 38.726 38.000 0.135 0.000 1.396 24 I HN 0.658 nan 8.210 nan 0.000 0.543 25 L N 6.299 127.482 121.223 -0.065 0.000 2.068 25 L HA 0.032 4.372 4.340 0.000 0.000 0.204 25 L C 0.981 177.936 176.870 0.142 0.000 1.076 25 L CA 1.397 56.272 54.840 0.057 0.000 0.753 25 L CB -0.007 42.057 42.059 0.009 0.000 0.910 25 L HN 0.774 nan 8.230 nan 0.000 0.439 26 S N -2.256 113.442 115.700 -0.003 0.000 2.569 26 S HA 0.467 4.937 4.470 0.000 0.000 0.280 26 S C -1.225 173.246 174.600 -0.215 0.000 1.111 26 S CA -0.622 57.530 58.200 -0.079 0.000 0.887 26 S CB 1.421 64.573 63.200 -0.080 0.000 1.095 26 S HN 0.176 nan 8.310 nan 0.000 0.476 27 Y N 1.125 121.072 120.300 -0.588 0.000 2.350 27 Y HA 0.651 5.201 4.550 -0.000 0.000 0.338 27 Y C -1.005 174.697 175.900 -0.330 0.000 0.961 27 Y CA -0.206 57.585 58.100 -0.515 0.000 1.100 27 Y CB 2.098 40.025 38.460 -0.889 0.000 1.179 27 Y HN 0.847 nan 8.280 nan 0.000 0.454 28 T N 6.478 120.628 114.554 -0.674 0.000 2.812 28 T HA 0.314 4.664 4.350 0.000 0.000 0.282 28 T C -1.404 172.912 174.700 -0.640 0.000 0.990 28 T CA -0.776 61.020 62.100 -0.508 0.000 0.960 28 T CB 1.316 70.015 68.868 -0.282 0.000 0.948 28 T HN 0.697 nan 8.240 nan 0.000 0.438 29 E N 1.893 121.807 120.200 -0.477 0.000 2.234 29 E HA 0.567 4.917 4.350 0.000 0.000 0.266 29 E C -1.252 175.251 176.600 -0.162 0.000 0.877 29 E CA -0.606 55.591 56.400 -0.339 0.000 0.758 29 E CB 1.456 31.023 29.700 -0.222 0.000 1.170 29 E HN 0.541 nan 8.360 nan 0.000 0.415 30 S N 4.278 119.908 115.700 -0.116 0.000 2.521 30 S HA 0.383 4.853 4.470 0.000 0.000 0.295 30 S C 0.179 174.752 174.600 -0.046 0.000 1.098 30 S CA -0.718 57.438 58.200 -0.073 0.000 0.999 30 S CB 1.002 64.159 63.200 -0.073 0.000 1.034 30 S HN 0.676 nan 8.310 nan 0.000 0.483 31 M N 3.365 122.946 119.600 -0.031 0.000 2.484 31 M HA 0.574 5.054 4.480 0.000 0.000 0.307 31 M C 0.370 176.659 176.300 -0.019 0.000 1.149 31 M CA -0.624 54.663 55.300 -0.020 0.000 0.972 31 M CB 0.212 32.805 32.600 -0.012 0.000 1.400 31 M HN 0.501 nan 8.290 nan 0.000 0.508 32 A N 1.691 124.497 122.820 -0.024 0.000 2.477 32 A HA 0.585 4.905 4.320 0.000 0.000 0.246 32 A C 0.851 178.424 177.584 -0.018 0.000 1.078 32 A CA 0.037 52.062 52.037 -0.020 0.000 0.770 32 A CB -0.204 18.781 19.000 -0.024 0.000 1.011 32 A HN 0.632 nan 8.150 nan 0.000 0.494 33 G N 1.413 110.204 108.800 -0.014 0.000 2.305 33 G HA2 0.359 4.319 3.960 0.000 0.000 0.243 33 G HA3 0.359 4.319 3.960 0.000 0.000 0.243 33 G C 0.599 175.492 174.900 -0.012 0.000 1.288 33 G CA 0.163 45.256 45.100 -0.011 0.000 0.901 33 G HN 0.938 nan 8.290 nan 0.000 0.516 34 K N 0.485 120.879 120.400 -0.010 0.000 3.529 34 K HA -0.170 4.150 4.320 0.000 0.000 0.313 34 K C 0.694 177.288 176.600 -0.010 0.000 1.316 34 K CA 1.418 57.700 56.287 -0.008 0.000 0.988 34 K CB -0.817 31.679 32.500 -0.008 0.000 1.252 34 K HN 0.705 nan 8.250 nan 0.000 0.438 35 R N 0.803 121.294 120.500 -0.015 0.000 2.635 35 R HA 0.107 4.447 4.340 0.000 0.000 0.393 35 R C -0.851 175.433 176.300 -0.026 0.000 1.070 35 R CA -0.329 55.759 56.100 -0.020 0.000 1.118 35 R CB 0.594 30.879 30.300 -0.025 0.000 1.341 35 R HN 0.078 nan 8.270 nan 0.000 0.628 36 E N 2.710 122.897 120.200 -0.022 0.000 1.932 36 E HA 0.194 4.544 4.350 0.000 0.000 0.275 36 E C 0.434 177.017 176.600 -0.029 0.000 1.159 36 E CA 0.243 56.628 56.400 -0.025 0.000 0.905 36 E CB 0.414 30.103 29.700 -0.019 0.000 1.059 36 E HN 0.309 nan 8.360 nan 0.000 0.400 37 M N -1.015 118.560 119.600 -0.042 0.000 2.924 37 M HA 0.681 5.161 4.480 0.000 0.000 0.271 37 M C -1.313 174.938 176.300 -0.082 0.000 1.280 37 M CA -1.240 54.034 55.300 -0.043 0.000 0.813 37 M CB 1.497 34.078 32.600 -0.032 0.000 1.658 37 M HN -0.022 nan 8.290 nan 0.000 0.467 38 V N 1.310 121.174 119.914 -0.084 0.000 2.823 38 V HA 0.690 4.810 4.120 0.000 0.000 0.312 38 V C -1.039 174.977 176.094 -0.130 0.000 1.072 38 V CA -0.554 61.645 62.300 -0.168 0.000 0.937 38 V CB 2.344 34.095 31.823 -0.120 0.000 1.013 38 V HN 0.735 nan 8.190 nan 0.000 0.430 39 I N 5.295 125.746 120.570 -0.198 0.000 2.533 39 I HA 0.595 4.765 4.170 0.000 0.000 0.290 39 I C -0.564 175.463 176.117 -0.151 0.000 1.056 39 I CA -0.498 60.728 61.300 -0.124 0.000 1.057 39 I CB 1.881 39.806 38.000 -0.125 0.000 1.240 39 I HN 0.584 nan 8.210 nan 0.000 0.423 40 I N 2.291 122.822 120.570 -0.066 0.000 2.846 40 I HA 0.885 5.055 4.170 0.000 0.000 0.307 40 I C -0.363 175.658 176.117 -0.160 0.000 1.053 40 I CA -0.380 60.854 61.300 -0.109 0.000 1.050 40 I CB 2.432 40.406 38.000 -0.043 0.000 1.239 40 I HN 0.603 nan 8.210 nan 0.000 0.439 41 T N 0.088 114.462 114.554 -0.301 0.000 2.883 41 T HA 0.709 5.059 4.350 0.000 0.000 0.296 41 T C -0.983 173.394 174.700 -0.538 0.000 1.117 41 T CA -0.560 61.370 62.100 -0.284 0.000 1.006 41 T CB 1.781 70.557 68.868 -0.153 0.000 1.191 41 T HN 0.480 nan 8.240 nan 0.000 0.508 42 F N 0.400 120.386 119.950 0.061 0.000 2.598 42 F HA 0.605 5.132 4.527 0.000 0.000 0.327 42 F C 1.731 177.558 175.800 0.045 0.000 1.057 42 F CA -1.370 56.676 58.000 0.077 0.000 0.957 42 F CB 2.020 41.080 39.000 0.101 0.000 1.278 42 F HN 0.688 nan 8.300 nan 0.000 0.484 43 K N 0.336 120.879 120.400 0.237 0.000 2.103 43 K HA -0.157 4.163 4.320 0.000 0.000 0.207 43 K C 1.741 178.416 176.600 0.125 0.000 1.048 43 K CA 2.021 58.391 56.287 0.139 0.000 0.930 43 K CB -0.261 32.317 32.500 0.129 0.000 0.716 43 K HN 0.754 nan 8.250 nan 0.000 0.444 44 S N -0.891 114.906 115.700 0.162 0.000 2.465 44 S HA -0.053 4.417 4.470 0.000 0.000 0.241 44 S C 1.490 176.142 174.600 0.087 0.000 1.000 44 S CA 1.166 59.435 58.200 0.115 0.000 0.964 44 S CB -0.315 62.955 63.200 0.117 0.000 0.763 44 S HN 0.603 nan 8.310 nan 0.000 0.512 45 G N 0.058 108.911 108.800 0.089 0.000 2.201 45 G HA2 -0.180 3.780 3.960 0.000 0.000 0.212 45 G HA3 -0.180 3.780 3.960 0.000 0.000 0.212 45 G C -0.315 174.575 174.900 -0.017 0.000 0.994 45 G CA -0.124 44.994 45.100 0.030 0.000 0.644 45 G HN 0.574 nan 8.290 nan 0.000 0.508 46 E N 0.862 121.060 120.200 -0.005 0.000 2.319 46 E HA 0.646 4.996 4.350 0.000 0.000 0.268 46 E C 0.002 176.416 176.600 -0.311 0.000 1.050 46 E CA 0.122 56.376 56.400 -0.243 0.000 0.878 46 E CB 1.150 30.589 29.700 -0.434 0.000 1.066 46 E HN 0.116 nan 8.360 nan 0.000 0.406 47 T N 1.894 116.091 114.554 -0.595 0.000 2.841 47 T HA 0.621 4.971 4.350 0.000 0.000 0.283 47 T C -1.088 173.197 174.700 -0.692 0.000 1.000 47 T CA -0.595 61.239 62.100 -0.445 0.000 0.977 47 T CB 0.314 69.031 68.868 -0.251 0.000 0.979 47 T HN 0.212 nan 8.240 nan 0.000 0.446 48 F N 1.566 121.511 119.950 -0.008 0.000 2.599 48 F HA 0.556 5.083 4.527 -0.000 0.000 0.311 48 F C 0.100 175.904 175.800 0.007 0.000 1.076 48 F CA -1.076 56.933 58.000 0.014 0.000 0.937 48 F CB 2.098 41.130 39.000 0.055 0.000 1.282 48 F HN 0.489 nan 8.300 nan 0.000 0.460 49 Q N 0.141 120.065 119.800 0.207 0.000 2.416 49 Q HA 0.855 5.195 4.340 0.000 0.000 0.279 49 Q C -1.856 174.227 176.000 0.137 0.000 1.101 49 Q CA -1.220 54.653 55.803 0.117 0.000 0.830 49 Q CB 2.554 31.334 28.738 0.070 0.000 1.402 49 Q HN 0.390 nan 8.270 nan 0.000 0.445 50 V N 1.699 121.667 119.914 0.089 0.000 2.370 50 V HA 0.214 4.334 4.120 0.000 0.000 0.283 50 V C -0.098 176.039 176.094 0.071 0.000 1.023 50 V CA -0.578 61.779 62.300 0.095 0.000 0.857 50 V CB 1.060 32.920 31.823 0.062 0.000 0.985 50 V HN 0.744 nan 8.190 nan 0.000 0.443 51 E N 2.427 122.690 120.200 0.105 0.000 2.408 51 E HA 0.237 4.588 4.350 0.000 0.000 0.259 51 E C -0.478 176.154 176.600 0.053 0.000 1.110 51 E CA -0.468 55.989 56.400 0.096 0.000 0.929 51 E CB 1.190 30.986 29.700 0.160 0.000 0.971 51 E HN 0.451 nan 8.360 nan 0.000 0.438 52 V N 3.812 123.757 119.914 0.051 0.000 2.585 52 V HA 0.030 4.150 4.120 0.000 0.000 0.296 52 V C -2.034 174.087 176.094 0.045 0.000 1.035 52 V CA -1.230 61.084 62.300 0.024 0.000 1.084 52 V CB 0.308 32.143 31.823 0.018 0.000 0.953 52 V HN 0.592 nan 8.190 nan 0.000 0.483 53 P HA 0.239 nan 4.420 nan 0.000 0.262 53 P C 0.266 177.635 177.300 0.115 0.000 1.182 53 P CA 0.710 63.767 63.100 -0.072 0.000 0.761 53 P CB 0.478 32.116 31.700 -0.103 0.000 0.795 54 G N 0.431 109.432 108.800 0.336 0.000 2.815 54 G HA2 0.361 4.321 3.960 0.000 0.000 0.305 54 G HA3 0.361 4.321 3.960 0.000 0.000 0.305 54 G C 0.629 175.590 174.900 0.103 0.000 1.277 54 G CA -0.162 45.034 45.100 0.160 0.000 0.795 54 G HN 0.315 nan 8.290 nan 0.000 0.528 55 S N -0.343 115.357 115.700 0.001 0.000 2.461 55 S HA -0.093 4.377 4.470 0.000 0.000 0.228 55 S C 1.774 176.325 174.600 -0.082 0.000 1.005 55 S CA 1.439 59.623 58.200 -0.026 0.000 0.942 55 S CB -0.005 63.176 63.200 -0.032 0.000 0.776 55 S HN 0.673 nan 8.310 nan 0.000 0.514 56 Q N 1.390 121.071 119.800 -0.198 0.000 2.482 56 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 56 Q C -0.716 175.059 176.000 -0.375 0.000 0.961 56 Q CA 0.640 56.255 55.803 -0.314 0.000 0.945 56 Q CB -0.795 27.675 28.738 -0.446 0.000 1.012 56 Q HN 0.732 nan 8.270 nan 0.000 0.515 57 H N 1.032 120.055 119.070 -0.077 0.000 2.539 57 H HA 0.453 5.009 4.556 0.000 0.000 0.332 57 H C 0.137 175.452 175.328 -0.022 0.000 1.031 57 H CA -0.878 55.136 56.048 -0.057 0.000 1.206 57 H CB 1.415 31.149 29.762 -0.048 0.000 1.446 57 H HN 0.261 nan 8.280 nan 0.000 0.496 58 I N -0.654 119.976 120.570 0.100 0.000 3.021 58 I HA 0.154 4.324 4.170 0.000 0.000 0.303 58 I C 0.677 176.838 176.117 0.073 0.000 1.044 58 I CA -0.413 60.929 61.300 0.071 0.000 1.266 58 I CB 0.995 39.033 38.000 0.064 0.000 1.447 58 I HN 0.533 nan 8.210 nan 0.000 0.593 59 D N 1.460 121.890 120.400 0.051 0.000 2.263 59 D HA -0.137 4.503 4.640 0.000 0.000 0.208 59 D C 2.206 178.528 176.300 0.037 0.000 0.971 59 D CA 1.767 55.791 54.000 0.040 0.000 0.867 59 D CB 0.182 40.999 40.800 0.029 0.000 0.929 59 D HN 0.801 nan 8.370 nan 0.000 0.492 60 S N 0.234 115.962 115.700 0.046 0.000 2.447 60 S HA -0.127 4.343 4.470 0.000 0.000 0.233 60 S C 1.797 176.425 174.600 0.047 0.000 1.006 60 S CA 0.501 58.728 58.200 0.045 0.000 0.957 60 S CB -0.182 63.050 63.200 0.053 0.000 0.773 60 S HN 0.277 nan 8.310 nan 0.000 0.507 61 Q N 0.723 120.559 119.800 0.060 0.000 2.297 61 Q HA 0.025 4.365 4.340 0.000 0.000 0.204 61 Q C 1.747 177.744 176.000 -0.005 0.000 0.962 61 Q CA 0.674 56.509 55.803 0.054 0.000 0.879 61 Q CB -0.037 28.765 28.738 0.107 0.000 0.947 61 Q HN 0.397 nan 8.270 nan 0.000 0.462 62 K N 1.415 121.806 120.400 -0.016 0.000 2.032 62 K HA -0.190 4.130 4.320 0.000 0.000 0.209 62 K C 1.913 178.496 176.600 -0.029 0.000 1.048 62 K CA 1.640 57.900 56.287 -0.045 0.000 0.927 62 K CB -0.351 32.135 32.500 -0.023 0.000 0.712 62 K HN 0.365 nan 8.250 nan 0.000 0.441 63 K N 0.398 120.794 120.400 -0.006 0.000 2.211 63 K HA 0.067 4.387 4.320 0.000 0.000 0.203 63 K C 2.100 178.702 176.600 0.003 0.000 1.050 63 K CA 1.218 57.505 56.287 -0.000 0.000 0.945 63 K CB -0.158 32.347 32.500 0.008 0.000 0.732 63 K HN 0.007 nan 8.250 nan 0.000 0.451 64 A N 1.832 124.657 122.820 0.008 0.000 1.930 64 A HA 0.043 4.363 4.320 0.000 0.000 0.215 64 A C 2.127 179.717 177.584 0.009 0.000 1.176 64 A CA 0.773 52.821 52.037 0.017 0.000 0.632 64 A CB -0.474 18.548 19.000 0.036 0.000 0.819 64 A HN 0.286 nan 8.150 nan 0.000 0.445 65 I N -0.204 120.355 120.570 -0.018 0.000 2.163 65 I HA -0.241 3.929 4.170 0.000 0.000 0.243 65 I C 2.457 178.566 176.117 -0.013 0.000 1.085 65 I CA 1.300 62.580 61.300 -0.034 0.000 1.347 65 I CB -0.345 37.580 38.000 -0.125 0.000 1.044 65 I HN 0.265 nan 8.210 nan 0.000 0.408 66 E N 0.627 120.819 120.200 -0.014 0.000 2.051 66 E HA -0.242 4.108 4.350 0.000 0.000 0.192 66 E C 2.175 178.783 176.600 0.014 0.000 0.991 66 E CA 1.120 57.520 56.400 0.000 0.000 0.799 66 E CB -0.401 29.298 29.700 -0.002 0.000 0.748 66 E HN 0.430 nan 8.360 nan 0.000 0.449 67 R N 0.155 120.664 120.500 0.014 0.000 2.081 67 R HA -0.146 4.194 4.340 0.000 0.000 0.235 67 R C 2.329 178.646 176.300 0.028 0.000 1.131 67 R CA 1.689 57.801 56.100 0.019 0.000 0.960 67 R CB -0.217 30.094 30.300 0.017 0.000 0.856 67 R HN 0.063 nan 8.270 nan 0.000 0.436 68 M N 1.206 120.825 119.600 0.031 0.000 2.108 68 M HA -0.138 4.342 4.480 0.000 0.000 0.261 68 M C 1.718 178.053 176.300 0.059 0.000 1.066 68 M CA 1.878 57.203 55.300 0.041 0.000 1.107 68 M CB -0.093 32.533 32.600 0.043 0.000 1.356 68 M HN 0.008 nan 8.290 nan 0.000 0.406 69 K N -0.079 120.358 120.400 0.061 0.000 2.057 69 K HA -0.159 4.162 4.320 0.000 0.000 0.207 69 K C 1.651 178.310 176.600 0.098 0.000 1.049 69 K CA 1.653 57.996 56.287 0.093 0.000 0.931 69 K CB -0.291 32.251 32.500 0.070 0.000 0.714 69 K HN 0.378 nan 8.250 nan 0.000 0.440 70 D N -0.214 120.222 120.400 0.061 0.000 2.123 70 D HA -0.128 4.512 4.640 0.000 0.000 0.196 70 D C 1.818 178.138 176.300 0.034 0.000 0.992 70 D CA 1.393 55.418 54.000 0.042 0.000 0.833 70 D CB -0.368 40.448 40.800 0.027 0.000 0.954 70 D HN 0.165 nan 8.370 nan 0.000 0.455 71 T N 1.109 115.686 114.554 0.039 0.000 2.737 71 T HA -0.039 4.311 4.350 0.000 0.000 0.265 71 T C 2.217 176.946 174.700 0.049 0.000 1.038 71 T CA 0.517 62.638 62.100 0.035 0.000 1.144 71 T CB -0.264 68.624 68.868 0.034 0.000 0.866 71 T HN 0.123 nan 8.240 nan 0.000 0.434 72 L N 0.638 121.910 121.223 0.081 0.000 2.131 72 L HA -0.047 4.293 4.340 0.000 0.000 0.210 72 L C 2.892 179.809 176.870 0.078 0.000 1.092 72 L CA 1.121 56.034 54.840 0.121 0.000 0.759 72 L CB -0.542 41.628 42.059 0.185 0.000 0.903 72 L HN 0.163 nan 8.230 nan 0.000 0.435 73 R N 0.675 121.176 120.500 0.002 0.000 2.073 73 R HA -0.167 4.173 4.340 0.000 0.000 0.229 73 R C 2.283 178.506 176.300 -0.127 0.000 1.120 73 R CA 1.509 57.458 56.100 -0.252 0.000 0.967 73 R CB -0.213 29.954 30.300 -0.221 0.000 0.862 73 R HN 0.241 nan 8.270 nan 0.000 0.436 74 I N 0.977 121.517 120.570 -0.051 0.000 2.439 74 I HA -0.150 4.020 4.170 0.000 0.000 0.251 74 I C 1.652 177.750 176.117 -0.033 0.000 1.139 74 I CA 1.471 62.747 61.300 -0.040 0.000 1.438 74 I CB -0.101 37.885 38.000 -0.023 0.000 1.085 74 I HN 0.104 nan 8.210 nan 0.000 0.427 75 T N -0.275 114.278 114.554 -0.002 0.000 2.746 75 T HA -0.240 4.110 4.350 0.000 0.000 0.267 75 T C 1.703 176.396 174.700 -0.012 0.000 1.039 75 T CA 1.995 64.102 62.100 0.010 0.000 1.142 75 T CB -0.555 68.346 68.868 0.055 0.000 0.866 75 T HN 0.490 nan 8.240 nan 0.000 0.444 76 Y N 1.838 122.094 120.300 -0.074 0.000 2.114 76 Y HA -0.074 4.476 4.550 -0.000 0.000 0.284 76 Y C 1.977 177.823 175.900 -0.091 0.000 1.143 76 Y CA 1.187 59.235 58.100 -0.087 0.000 1.135 76 Y CB -0.590 37.766 38.460 -0.173 0.000 0.980 76 Y HN 0.118 nan 8.280 nan 0.000 0.499 77 L N -0.364 120.704 121.223 -0.259 0.000 2.093 77 L HA -0.169 4.171 4.340 0.000 0.000 0.208 77 L C 2.346 179.077 176.870 -0.232 0.000 1.085 77 L CA 1.870 56.550 54.840 -0.268 0.000 0.755 77 L CB -0.911 41.090 42.059 -0.097 0.000 0.904 77 L HN 0.400 nan 8.230 nan 0.000 0.435 78 T N -4.408 110.050 114.554 -0.160 0.000 3.129 78 T HA 0.051 4.401 4.350 0.000 0.000 0.251 78 T C 0.680 175.306 174.700 -0.123 0.000 1.117 78 T CA -0.031 61.999 62.100 -0.115 0.000 1.034 78 T CB -0.057 68.769 68.868 -0.069 0.000 0.968 78 T HN 0.400 nan 8.240 nan 0.000 0.526 79 E N 0.668 120.762 120.200 -0.176 0.000 2.791 79 E HA -0.146 4.204 4.350 0.000 0.000 0.271 79 E C -0.731 175.835 176.600 -0.056 0.000 1.044 79 E CA 0.483 56.799 56.400 -0.140 0.000 0.814 79 E CB -2.392 27.233 29.700 -0.125 0.000 1.400 79 E HN 0.560 nan 8.360 nan 0.000 0.423 80 T N 1.418 115.950 114.554 -0.037 0.000 2.902 80 T HA 0.074 4.424 4.350 0.000 0.000 0.301 80 T C 0.520 175.237 174.700 0.028 0.000 1.012 80 T CA 0.147 62.244 62.100 -0.005 0.000 1.151 80 T CB 0.683 69.549 68.868 -0.004 0.000 0.946 80 T HN 0.072 nan 8.240 nan 0.000 0.542 81 K N 2.929 123.347 120.400 0.030 0.000 2.368 81 K HA 0.248 4.568 4.320 0.000 0.000 0.282 81 K C 0.137 176.763 176.600 0.044 0.000 1.035 81 K CA -0.114 56.202 56.287 0.049 0.000 0.973 81 K CB 0.527 33.042 32.500 0.026 0.000 0.957 81 K HN 0.524 nan 8.250 nan 0.000 0.474 82 I N 2.298 122.909 120.570 0.068 0.000 2.472 82 I HA -0.050 4.120 4.170 0.000 0.000 0.290 82 I C 1.066 177.158 176.117 -0.042 0.000 1.016 82 I CA 0.113 61.428 61.300 0.026 0.000 1.348 82 I CB 1.357 39.404 38.000 0.078 0.000 1.417 82 I HN 0.753 nan 8.210 nan 0.000 0.521 83 D N 4.642 125.012 120.400 -0.050 0.000 2.527 83 D HA 0.123 4.763 4.640 0.000 0.000 0.249 83 D C 0.001 176.248 176.300 -0.088 0.000 1.029 83 D CA 1.214 55.178 54.000 -0.060 0.000 0.951 83 D CB 0.572 41.349 40.800 -0.039 0.000 1.093 83 D HN 0.356 nan 8.370 nan 0.000 0.464 84 K N -0.209 120.139 120.400 -0.086 0.000 2.435 84 K HA 0.562 4.882 4.320 0.000 0.000 0.251 84 K C -1.147 175.381 176.600 -0.121 0.000 0.954 84 K CA -0.765 55.465 56.287 -0.096 0.000 0.820 84 K CB 2.735 35.192 32.500 -0.071 0.000 1.292 84 K HN 0.022 nan 8.250 nan 0.000 0.436 85 L N 1.224 122.358 121.223 -0.149 0.000 2.386 85 L HA 0.438 4.778 4.340 0.000 0.000 0.271 85 L C -0.765 176.010 176.870 -0.157 0.000 0.993 85 L CA -1.064 53.654 54.840 -0.203 0.000 0.819 85 L CB 2.026 43.840 42.059 -0.409 0.000 1.294 85 L HN 0.707 nan 8.230 nan 0.000 0.414 86 c N 5.095 123.588 118.600 -0.179 0.000 2.285 86 c HA 0.753 5.324 4.570 0.000 0.000 0.335 86 c C 0.091 174.021 174.090 -0.267 0.000 1.267 86 c CA -0.436 55.772 56.329 -0.203 0.000 1.762 86 c CB -0.012 42.355 42.510 -0.239 0.000 2.365 86 c HN 0.590 nan 8.230 nan 0.000 0.527 87 V N 4.607 124.411 119.914 -0.183 0.000 2.823 87 V HA 0.672 4.792 4.120 0.000 0.000 0.312 87 V C -0.724 175.307 176.094 -0.105 0.000 1.072 87 V CA -0.896 61.341 62.300 -0.106 0.000 0.937 87 V CB 1.619 33.532 31.823 0.151 0.000 1.013 87 V HN 0.919 nan 8.190 nan 0.000 0.430 88 W N 4.032 125.381 121.300 0.082 0.000 2.345 88 W HA 0.317 4.977 4.660 -0.000 0.000 0.308 88 W C 0.548 177.133 176.519 0.111 0.000 1.273 88 W CA -0.117 57.272 57.345 0.073 0.000 1.243 88 W CB 1.210 30.695 29.460 0.042 0.000 1.260 88 W HN 1.011 nan 8.180 nan 0.000 0.509 89 N N 1.520 120.396 118.700 0.293 0.000 2.268 89 N HA -0.143 4.597 4.740 0.000 0.000 0.204 89 N C 0.392 176.012 175.510 0.183 0.000 1.124 89 N CA 0.032 53.223 53.050 0.235 0.000 0.838 89 N CB -0.540 38.066 38.487 0.199 0.000 0.994 89 N HN 0.280 nan 8.380 nan 0.000 0.489 90 N N -0.154 118.662 118.700 0.194 0.000 2.313 90 N HA 0.076 4.816 4.740 0.000 0.000 0.207 90 N C -0.614 174.951 175.510 0.091 0.000 1.141 90 N CA 0.036 53.160 53.050 0.122 0.000 0.830 90 N CB 0.289 38.840 38.487 0.106 0.000 1.008 90 N HN -0.062 nan 8.380 nan 0.000 0.481 91 K N -0.260 120.210 120.400 0.117 0.000 2.371 91 K HA 0.519 4.839 4.320 0.000 0.000 0.251 91 K C -1.161 175.486 176.600 0.080 0.000 0.934 91 K CA -0.418 55.921 56.287 0.086 0.000 0.798 91 K CB 1.964 34.531 32.500 0.112 0.000 1.204 91 K HN -0.034 nan 8.250 nan 0.000 0.427 92 T N 3.605 118.186 114.554 0.045 0.000 2.812 92 T HA 0.500 4.850 4.350 0.000 0.000 0.282 92 T C -2.360 172.346 174.700 0.010 0.000 0.990 92 T CA -1.560 60.553 62.100 0.023 0.000 0.960 92 T CB 1.226 70.099 68.868 0.009 0.000 0.948 92 T HN 0.367 nan 8.240 nan 0.000 0.438 93 P HA 0.154 nan 4.420 nan 0.000 0.271 93 P C -0.091 177.242 177.300 0.056 0.000 1.233 93 P CA -0.526 62.561 63.100 -0.022 0.000 0.789 93 P CB 0.374 32.033 31.700 -0.068 0.000 0.951 94 N N -0.530 118.218 118.700 0.080 0.000 2.395 94 N HA 0.146 4.886 4.740 0.000 0.000 0.246 94 N C -0.330 175.375 175.510 0.325 0.000 1.246 94 N CA -0.018 53.176 53.050 0.241 0.000 0.879 94 N CB 0.192 38.888 38.487 0.350 0.000 1.098 94 N HN 0.373 nan 8.380 nan 0.000 0.444 95 S N 1.516 117.423 115.700 0.345 0.000 2.508 95 S HA 0.358 4.828 4.470 0.000 0.000 0.284 95 S C 0.296 175.102 174.600 0.343 0.000 1.192 95 S CA -0.774 57.644 58.200 0.363 0.000 1.070 95 S CB 1.017 64.478 63.200 0.435 0.000 1.004 95 S HN 0.333 nan 8.310 nan 0.000 0.493 96 I N 2.487 123.198 120.570 0.235 0.000 2.517 96 I HA 0.138 4.308 4.170 0.000 0.000 0.285 96 I C 1.180 177.328 176.117 0.052 0.000 1.106 96 I CA -0.286 61.057 61.300 0.071 0.000 1.402 96 I CB 0.836 38.870 38.000 0.055 0.000 1.399 96 I HN 0.894 nan 8.210 nan 0.000 0.535 97 A N 5.618 128.268 122.820 -0.283 0.000 1.973 97 A HA 0.650 4.970 4.320 0.000 0.000 0.210 97 A C 0.892 178.319 177.584 -0.262 0.000 1.200 97 A CA 0.832 52.554 52.037 -0.526 0.000 0.707 97 A CB 0.227 18.466 19.000 -1.268 0.000 0.862 97 A HN 0.761 nan 8.150 nan 0.000 0.461 98 A N -1.244 121.444 122.820 -0.221 0.000 2.612 98 A HA 0.675 4.995 4.320 0.000 0.000 0.293 98 A C -1.248 176.268 177.584 -0.113 0.000 1.075 98 A CA -0.265 51.690 52.037 -0.136 0.000 0.680 98 A CB 0.695 19.610 19.000 -0.142 0.000 1.279 98 A HN 0.609 nan 8.150 nan 0.000 0.411 99 I N 0.828 121.355 120.570 -0.071 0.000 2.730 99 I HA 0.736 4.906 4.170 0.000 0.000 0.298 99 I C -0.431 175.659 176.117 -0.045 0.000 1.089 99 I CA -0.386 60.878 61.300 -0.061 0.000 1.041 99 I CB 2.353 40.337 38.000 -0.026 0.000 1.235 99 I HN 0.996 nan 8.210 nan 0.000 0.423 100 S N 6.667 122.340 115.700 -0.045 0.000 2.569 100 S HA 0.793 5.263 4.470 0.000 0.000 0.280 100 S C -0.957 173.629 174.600 -0.024 0.000 1.111 100 S CA -0.879 57.302 58.200 -0.031 0.000 0.887 100 S CB 2.282 65.461 63.200 -0.035 0.000 1.095 100 S HN 0.637 nan 8.310 nan 0.000 0.476 101 M N 1.395 120.986 119.600 -0.014 0.000 2.501 101 M HA 0.569 5.049 4.480 0.000 0.000 0.293 101 M C -1.036 175.259 176.300 -0.009 0.000 1.192 101 M CA -0.441 54.855 55.300 -0.008 0.000 0.886 101 M CB 2.882 35.483 32.600 0.001 0.000 1.710 101 M HN 0.795 nan 8.290 nan 0.000 0.457 102 K N 1.930 122.325 120.400 -0.009 0.000 2.501 102 K HA 0.545 4.865 4.320 0.000 0.000 0.252 102 K C -1.132 175.464 176.600 -0.006 0.000 0.934 102 K CA -0.518 55.764 56.287 -0.009 0.000 0.797 102 K CB 1.396 33.889 32.500 -0.012 0.000 1.270 102 K HN 0.885 nan 8.250 nan 0.000 0.431 103 N N 0.000 118.696 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667