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 1yup_1_F DATA FIRST_RESID 2 DATA SEQUENCE IVTQTMKDLD VQKVAGTWYS LAMAASDISL LDAQSAPLRV YVEELKPTPG DATA SEQUENCE GDLEILLQKW ENGKcAQKKI IAEKTEIPAV FKIDALNENK VLVLDTDYKK DATA SEQUENCE YLLFcMENSA EPEQSLAcQC LVRTPEVDDE AMEKFDKALK ALPMHIRLSF DATA SEQUENCE NPTQLEEQc 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.102 176.117 -0.025 0.000 1.063 2 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 2 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 3 V N 0.198 120.098 119.914 -0.023 0.000 3.087 3 V HA 0.865 4.985 4.120 0.000 0.000 0.306 3 V C -0.281 175.799 176.094 -0.023 0.000 1.187 3 V CA -0.147 62.139 62.300 -0.023 0.000 0.999 3 V CB 2.440 34.254 31.823 -0.015 0.000 1.049 3 V HN 0.546 nan 8.190 nan 0.000 0.431 4 T N 4.175 118.713 114.554 -0.026 0.000 2.824 4 T HA 0.687 5.037 4.350 0.000 0.000 0.282 4 T C -0.834 173.860 174.700 -0.010 0.000 0.993 4 T CA -0.414 61.673 62.100 -0.023 0.000 0.967 4 T CB 1.709 70.551 68.868 -0.043 0.000 0.960 4 T HN 0.661 nan 8.240 nan 0.000 0.441 5 Q N 0.438 120.239 119.800 0.002 0.000 2.484 5 Q HA 0.562 4.902 4.340 0.000 0.000 0.285 5 Q C -0.307 175.705 176.000 0.021 0.000 1.097 5 Q CA -0.722 55.086 55.803 0.009 0.000 0.802 5 Q CB 2.130 30.872 28.738 0.007 0.000 1.444 5 Q HN 0.582 nan 8.270 nan 0.000 0.429 6 T N 1.143 115.710 114.554 0.021 0.000 2.900 6 T HA 0.193 4.543 4.350 0.000 0.000 0.307 6 T C 0.010 174.726 174.700 0.026 0.000 1.065 6 T CA 0.073 62.190 62.100 0.029 0.000 1.105 6 T CB 0.282 69.162 68.868 0.020 0.000 0.979 6 T HN 0.437 nan 8.240 nan 0.000 0.544 7 M N 2.814 122.433 119.600 0.033 0.000 2.243 7 M HA 0.215 4.695 4.480 0.000 0.000 0.341 7 M C 0.194 176.510 176.300 0.025 0.000 1.130 7 M CA 0.044 55.362 55.300 0.030 0.000 1.162 7 M CB 0.368 32.985 32.600 0.027 0.000 1.497 7 M HN 0.380 nan 8.290 nan 0.000 0.456 8 K N 2.828 123.246 120.400 0.029 0.000 2.262 8 K HA 0.327 4.647 4.320 0.000 0.000 0.282 8 K C -0.677 175.951 176.600 0.047 0.000 1.066 8 K CA 0.991 57.296 56.287 0.030 0.000 0.901 8 K CB 0.251 32.768 32.500 0.028 0.000 1.089 8 K HN 0.893 nan 8.250 nan 0.000 0.476 9 D N 2.823 123.251 120.400 0.047 0.000 3.114 9 D HA -0.141 4.499 4.640 0.000 0.000 0.253 9 D C -0.845 175.530 176.300 0.125 0.000 1.046 9 D CA 0.463 54.505 54.000 0.070 0.000 0.897 9 D CB -1.713 39.130 40.800 0.071 0.000 1.018 9 D HN 0.387 nan 8.370 nan 0.000 0.425 10 L N 0.838 122.133 121.223 0.120 0.000 2.255 10 L HA 0.572 4.912 4.340 0.000 0.000 0.289 10 L C -0.028 176.968 176.870 0.211 0.000 1.046 10 L CA -0.610 54.348 54.840 0.197 0.000 0.816 10 L CB 1.857 44.015 42.059 0.166 0.000 1.197 10 L HN 0.370 nan 8.230 nan 0.000 0.427 11 D N 3.949 124.517 120.400 0.280 0.000 2.422 11 D HA 0.055 4.695 4.640 0.000 0.000 0.227 11 D C 1.129 177.558 176.300 0.215 0.000 1.190 11 D CA 0.022 54.111 54.000 0.148 0.000 0.905 11 D CB 1.114 41.885 40.800 -0.047 0.000 1.034 11 D HN 0.433 nan 8.370 nan 0.000 0.507 12 V N 4.051 124.077 119.914 0.187 0.000 2.469 12 V HA -0.253 3.867 4.120 0.000 0.000 0.251 12 V C 2.278 178.445 176.094 0.122 0.000 1.064 12 V CA 1.541 63.946 62.300 0.174 0.000 1.066 12 V CB -0.237 31.695 31.823 0.183 0.000 0.667 12 V HN 0.592 nan 8.190 nan 0.000 0.461 13 Q N -0.316 119.532 119.800 0.081 0.000 2.124 13 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 13 Q C 2.198 178.232 176.000 0.057 0.000 0.977 13 Q CA 1.108 56.940 55.803 0.048 0.000 0.850 13 Q CB -0.365 28.383 28.738 0.015 0.000 0.901 13 Q HN 0.520 nan 8.270 nan 0.000 0.429 14 K N 0.942 121.365 120.400 0.038 0.000 2.439 14 K HA -0.013 4.307 4.320 0.000 0.000 0.197 14 K C 1.822 178.612 176.600 0.316 0.000 1.041 14 K CA 0.600 56.901 56.287 0.023 0.000 0.970 14 K CB 0.133 32.369 32.500 -0.440 0.000 0.773 14 K HN 0.223 nan 8.250 nan 0.000 0.479 15 V N -1.602 118.533 119.914 0.368 0.000 3.623 15 V HA 0.280 4.400 4.120 0.000 0.000 0.271 15 V C 0.827 177.163 176.094 0.404 0.000 1.248 15 V CA -0.278 62.281 62.300 0.431 0.000 1.156 15 V CB -0.831 31.112 31.823 0.200 0.000 0.870 15 V HN 0.022 nan 8.190 nan 0.000 0.453 16 A N 0.580 123.539 122.820 0.232 0.000 2.483 16 A HA 0.630 4.950 4.320 0.000 0.000 0.238 16 A C 1.049 178.719 177.584 0.143 0.000 1.070 16 A CA 0.960 53.092 52.037 0.158 0.000 0.770 16 A CB -0.612 18.434 19.000 0.076 0.000 1.008 16 A HN 2.088 nan 8.150 nan 0.000 0.497 17 G N 0.180 109.044 108.800 0.107 0.000 2.342 17 G HA2 0.142 4.102 3.960 0.000 0.000 0.220 17 G HA3 0.142 4.102 3.960 0.000 0.000 0.220 17 G C -0.150 174.717 174.900 -0.055 0.000 1.243 17 G CA -0.244 44.849 45.100 -0.012 0.000 1.083 17 G HN 1.198 nan 8.290 nan 0.000 0.500 18 T N 0.924 115.347 114.554 -0.218 0.000 2.851 18 T HA 0.512 4.862 4.350 0.000 0.000 0.298 18 T C -0.674 173.724 174.700 -0.503 0.000 0.977 18 T CA 0.909 62.847 62.100 -0.270 0.000 1.126 18 T CB 0.216 68.950 68.868 -0.223 0.000 0.916 18 T HN 0.477 nan 8.240 nan 0.000 0.529 19 W N 1.716 122.867 121.300 -0.247 0.000 3.029 19 W HA 0.616 5.276 4.660 -0.000 0.000 0.339 19 W C -1.341 174.939 176.519 -0.399 0.000 1.198 19 W CA -0.967 56.277 57.345 -0.167 0.000 1.148 19 W CB 1.342 30.769 29.460 -0.055 0.000 1.451 19 W HN 0.505 nan 8.180 nan 0.000 0.564 20 Y N 0.187 120.674 120.300 0.313 0.000 2.442 20 Y HA 0.410 4.960 4.550 0.000 0.000 0.344 20 Y C 0.117 176.143 175.900 0.210 0.000 0.976 20 Y CA -1.450 56.768 58.100 0.197 0.000 1.040 20 Y CB 2.042 40.571 38.460 0.115 0.000 1.228 20 Y HN 0.113 nan 8.280 nan 0.000 0.451 21 S N 3.643 119.527 115.700 0.307 0.000 2.423 21 S HA 0.129 4.599 4.470 0.000 0.000 0.302 21 S C 1.110 175.871 174.600 0.268 0.000 1.143 21 S CA -0.387 57.952 58.200 0.233 0.000 1.080 21 S CB 0.099 63.414 63.200 0.191 0.000 1.081 21 S HN 0.733 nan 8.310 nan 0.000 0.522 22 L N 2.226 123.574 121.223 0.207 0.000 2.131 22 L HA 0.174 4.514 4.340 0.000 0.000 0.206 22 L C 0.867 177.857 176.870 0.200 0.000 1.087 22 L CA 0.791 55.754 54.840 0.204 0.000 0.767 22 L CB -0.086 42.027 42.059 0.089 0.000 0.917 22 L HN 0.711 nan 8.230 nan 0.000 0.441 23 A N -0.430 122.386 122.820 -0.007 0.000 2.609 23 A HA 0.727 5.047 4.320 0.000 0.000 0.291 23 A C -1.134 176.323 177.584 -0.211 0.000 1.096 23 A CA -0.589 51.364 52.037 -0.140 0.000 0.684 23 A CB 1.740 20.566 19.000 -0.290 0.000 1.282 23 A HN 0.145 nan 8.150 nan 0.000 0.412 24 M N -0.325 119.250 119.600 -0.041 0.000 2.426 24 M HA 0.789 5.269 4.480 0.000 0.000 0.289 24 M C -0.762 175.615 176.300 0.129 0.000 1.168 24 M CA -0.537 54.785 55.300 0.037 0.000 0.933 24 M CB 1.883 34.481 32.600 -0.003 0.000 1.750 24 M HN 1.635 nan 8.290 nan 0.000 0.494 25 A N 1.639 124.557 122.820 0.164 0.000 2.498 25 A HA 1.083 5.403 4.320 0.000 0.000 0.298 25 A C -1.430 176.163 177.584 0.015 0.000 1.075 25 A CA -0.286 51.795 52.037 0.074 0.000 0.714 25 A CB 1.998 21.017 19.000 0.031 0.000 1.299 25 A HN 1.602 nan 8.150 nan 0.000 0.407 26 A N -0.174 122.643 122.820 -0.003 0.000 2.572 26 A HA 0.670 4.990 4.320 0.000 0.000 0.295 26 A C 0.767 178.364 177.584 0.022 0.000 1.072 26 A CA 0.259 52.297 52.037 0.002 0.000 0.691 26 A CB 0.630 19.634 19.000 0.007 0.000 1.291 26 A HN 1.900 nan 8.150 nan 0.000 0.404 27 S N -0.038 115.686 115.700 0.040 0.000 2.423 27 S HA -0.027 4.443 4.470 0.000 0.000 0.231 27 S C 0.338 175.033 174.600 0.158 0.000 1.014 27 S CA 1.497 59.770 58.200 0.122 0.000 0.965 27 S CB -0.097 63.157 63.200 0.089 0.000 0.785 27 S HN 0.741 nan 8.310 nan 0.000 0.495 28 D N -0.017 120.425 120.400 0.070 0.000 2.481 28 D HA 0.416 5.056 4.640 0.000 0.000 0.246 28 D C 0.804 177.119 176.300 0.025 0.000 1.109 28 D CA -0.635 53.384 54.000 0.032 0.000 0.845 28 D CB 1.154 41.960 40.800 0.011 0.000 1.160 28 D HN 0.081 nan 8.370 nan 0.000 0.534 29 I N 2.208 122.790 120.570 0.020 0.000 2.145 29 I HA -0.342 3.828 4.170 0.000 0.000 0.244 29 I C 2.292 178.410 176.117 0.002 0.000 1.075 29 I CA 1.649 62.958 61.300 0.015 0.000 1.332 29 I CB -0.098 37.906 38.000 0.006 0.000 1.033 29 I HN 0.442 nan 8.210 nan 0.000 0.410 30 S N 0.532 116.230 115.700 -0.002 0.000 2.515 30 S HA -0.027 4.443 4.470 0.000 0.000 0.231 30 S C 1.832 176.431 174.600 -0.002 0.000 0.987 30 S CA 0.528 58.726 58.200 -0.004 0.000 0.936 30 S CB -0.661 62.537 63.200 -0.004 0.000 0.766 30 S HN 0.433 nan 8.310 nan 0.000 0.528 31 L N -0.568 120.656 121.223 0.001 0.000 2.201 31 L HA 0.103 4.443 4.340 0.000 0.000 0.212 31 L C 2.053 178.919 176.870 -0.007 0.000 1.105 31 L CA 0.711 55.552 54.840 0.001 0.000 0.775 31 L CB -0.234 41.829 42.059 0.005 0.000 0.913 31 L HN 0.338 nan 8.230 nan 0.000 0.440 32 L N -1.678 119.539 121.223 -0.010 0.000 2.878 32 L HA 0.253 4.593 4.340 0.000 0.000 0.253 32 L C 0.102 176.958 176.870 -0.023 0.000 1.135 32 L CA 0.361 55.189 54.840 -0.019 0.000 0.943 32 L CB 0.288 42.338 42.059 -0.014 0.000 1.307 32 L HN -0.042 nan 8.230 nan 0.000 0.545 33 D N 1.480 121.868 120.400 -0.020 0.000 2.343 33 D HA 0.543 5.183 4.640 0.000 0.000 0.255 33 D C 0.135 176.413 176.300 -0.038 0.000 1.187 33 D CA 1.150 55.135 54.000 -0.025 0.000 0.875 33 D CB 0.574 41.364 40.800 -0.017 0.000 1.136 33 D HN 0.404 nan 8.370 nan 0.000 0.469 34 A N 3.572 126.357 122.820 -0.058 0.000 2.435 34 A HA -0.114 4.206 4.320 0.000 0.000 0.686 34 A C 0.819 178.299 177.584 -0.173 0.000 0.138 34 A CA -0.330 51.644 52.037 -0.105 0.000 0.024 34 A CB -0.662 18.292 19.000 -0.078 0.000 3.974 34 A HN 0.493 nan 8.150 nan 0.000 0.548 35 Q N 0.371 119.964 119.800 -0.346 0.000 2.291 35 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 35 Q C 2.002 177.643 176.000 -0.599 0.000 0.970 35 Q CA 1.929 57.380 55.803 -0.587 0.000 0.876 35 Q CB -0.070 28.008 28.738 -1.100 0.000 0.935 35 Q HN 1.452 nan 8.270 nan 0.000 0.455 36 S N -1.348 114.138 115.700 -0.356 0.000 2.582 36 S HA 0.415 4.885 4.470 0.000 0.000 0.234 36 S C 0.556 175.177 174.600 0.036 0.000 0.961 36 S CA -0.132 58.081 58.200 0.021 0.000 0.953 36 S CB 0.301 63.653 63.200 0.254 0.000 0.800 36 S HN 0.248 nan 8.310 nan 0.000 0.471 37 A N 3.207 126.011 122.820 -0.027 0.000 2.483 37 A HA 0.458 4.778 4.320 0.000 0.000 0.238 37 A C -0.616 176.977 177.584 0.016 0.000 1.070 37 A CA -1.188 50.845 52.037 -0.006 0.000 0.770 37 A CB 0.045 19.029 19.000 -0.025 0.000 1.008 37 A HN 0.351 nan 8.150 nan 0.000 0.497 38 P HA -0.125 nan 4.420 nan 0.000 0.218 38 P C 0.807 178.119 177.300 0.020 0.000 1.148 38 P CA 1.295 64.413 63.100 0.031 0.000 0.822 38 P CB 0.079 31.795 31.700 0.027 0.000 0.784 39 L N -1.956 119.268 121.223 0.001 0.000 2.728 39 L HA 0.243 4.583 4.340 0.000 0.000 0.238 39 L C 1.166 178.004 176.870 -0.053 0.000 1.143 39 L CA -0.479 54.355 54.840 -0.010 0.000 0.937 39 L CB -0.098 41.959 42.059 -0.004 0.000 1.225 39 L HN -0.216 nan 8.230 nan 0.000 0.507 40 R N 2.231 122.688 120.500 -0.071 0.000 2.605 40 R HA 0.176 4.516 4.340 0.000 0.000 0.271 40 R C -0.797 175.360 176.300 -0.237 0.000 1.418 40 R CA 0.091 56.087 56.100 -0.173 0.000 1.102 40 R CB -0.324 29.905 30.300 -0.119 0.000 1.131 40 R HN 0.071 nan 8.270 nan 0.000 0.554 41 V N 1.229 120.960 119.914 -0.306 0.000 2.709 41 V HA 0.578 4.698 4.120 0.000 0.000 0.308 41 V C -1.271 174.629 176.094 -0.323 0.000 1.062 41 V CA -1.127 61.055 62.300 -0.198 0.000 0.901 41 V CB 1.706 33.519 31.823 -0.016 0.000 1.003 41 V HN 0.407 nan 8.190 nan 0.000 0.425 42 Y N 2.926 123.245 120.300 0.031 0.000 2.342 42 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 42 Y C 0.416 176.330 175.900 0.024 0.000 0.965 42 Y CA -0.986 57.118 58.100 0.007 0.000 1.159 42 Y CB 1.717 40.143 38.460 -0.056 0.000 1.157 42 Y HN 0.583 nan 8.280 nan 0.000 0.486 43 V N 4.166 124.175 119.914 0.158 0.000 2.585 43 V HA -0.012 4.108 4.120 0.000 0.000 0.296 43 V C 0.714 176.843 176.094 0.060 0.000 1.035 43 V CA 0.437 62.792 62.300 0.092 0.000 1.084 43 V CB 1.125 32.990 31.823 0.070 0.000 0.953 43 V HN 0.927 nan 8.190 nan 0.000 0.483 44 E N 2.553 122.758 120.200 0.009 0.000 2.228 44 E HA 0.217 4.567 4.350 0.000 0.000 0.197 44 E C 0.440 177.008 176.600 -0.054 0.000 0.909 44 E CA 0.226 56.584 56.400 -0.070 0.000 0.911 44 E CB 0.761 30.432 29.700 -0.048 0.000 0.887 44 E HN 0.771 nan 8.360 nan 0.000 0.481 45 E N 0.263 120.471 120.200 0.014 0.000 2.363 45 E HA 0.271 4.621 4.350 0.000 0.000 0.281 45 E C -1.918 174.715 176.600 0.054 0.000 0.953 45 E CA -0.545 55.890 56.400 0.058 0.000 0.778 45 E CB 1.694 31.394 29.700 -0.000 0.000 1.220 45 E HN -0.123 nan 8.360 nan 0.000 0.431 46 L N 3.267 124.569 121.223 0.132 0.000 2.305 46 L HA 0.453 4.793 4.340 0.000 0.000 0.284 46 L C -0.647 176.241 176.870 0.030 0.000 1.013 46 L CA -0.382 54.471 54.840 0.022 0.000 0.819 46 L CB 1.282 43.342 42.059 0.002 0.000 1.227 46 L HN 0.334 nan 8.230 nan 0.000 0.417 47 K N 5.413 125.798 120.400 -0.026 0.000 2.621 47 K HA 0.413 4.733 4.320 0.000 0.000 0.233 47 K C -2.574 174.009 176.600 -0.029 0.000 0.972 47 K CA -1.574 54.704 56.287 -0.015 0.000 0.988 47 K CB 2.187 34.677 32.500 -0.017 0.000 1.187 47 K HN 0.260 nan 8.250 nan 0.000 0.471 48 P HA 0.024 nan 4.420 nan 0.000 0.272 48 P C 0.001 177.300 177.300 -0.002 0.000 1.230 48 P CA -0.052 63.042 63.100 -0.009 0.000 0.788 48 P CB 0.665 32.374 31.700 0.015 0.000 0.949 49 T N -2.573 111.984 114.554 0.005 0.000 2.949 49 T HA 0.488 4.838 4.350 0.000 0.000 0.287 49 T C -1.977 172.732 174.700 0.016 0.000 1.034 49 T CA -2.047 60.058 62.100 0.008 0.000 1.018 49 T CB 0.838 69.710 68.868 0.008 0.000 1.135 49 T HN 0.070 nan 8.240 nan 0.000 0.532 50 P HA 0.108 nan 4.420 nan 0.000 0.217 50 P C 1.584 178.895 177.300 0.018 0.000 1.150 50 P CA 0.979 64.087 63.100 0.013 0.000 0.832 50 P CB -0.313 31.392 31.700 0.009 0.000 0.787 51 G N -1.712 107.101 108.800 0.022 0.000 2.848 51 G HA2 0.240 4.200 3.960 0.000 0.000 0.208 51 G HA3 0.240 4.200 3.960 0.000 0.000 0.208 51 G C 1.026 175.950 174.900 0.040 0.000 1.152 51 G CA 0.459 45.574 45.100 0.026 0.000 0.789 51 G HN 0.449 nan 8.290 nan 0.000 0.531 52 G N -0.209 108.622 108.800 0.052 0.000 2.144 52 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 52 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 52 G C -0.065 174.919 174.900 0.140 0.000 0.988 52 G CA 0.046 45.197 45.100 0.084 0.000 0.659 52 G HN 0.432 nan 8.290 nan 0.000 0.522 53 D N -0.497 119.967 120.400 0.108 0.000 2.377 53 D HA 0.547 5.187 4.640 0.000 0.000 0.245 53 D C 0.085 176.394 176.300 0.016 0.000 1.196 53 D CA -0.062 54.010 54.000 0.119 0.000 0.962 53 D CB 1.738 42.583 40.800 0.074 0.000 1.127 53 D HN 0.163 nan 8.370 nan 0.000 0.471 54 L N 0.764 121.923 121.223 -0.108 0.000 2.372 54 L HA 0.190 4.530 4.340 0.000 0.000 0.274 54 L C -0.272 176.482 176.870 -0.193 0.000 0.988 54 L CA -0.374 54.333 54.840 -0.221 0.000 0.833 54 L CB 1.480 43.239 42.059 -0.501 0.000 1.236 54 L HN 0.238 nan 8.230 nan 0.000 0.410 55 E N 4.659 124.784 120.200 -0.125 0.000 2.259 55 E HA 0.330 4.681 4.350 0.000 0.000 0.281 55 E C -0.952 175.569 176.600 -0.131 0.000 1.037 55 E CA -0.265 56.072 56.400 -0.105 0.000 0.854 55 E CB 0.779 30.443 29.700 -0.060 0.000 1.051 55 E HN 0.528 nan 8.360 nan 0.000 0.409 56 I N 5.522 126.007 120.570 -0.142 0.000 2.330 56 I HA 0.161 4.331 4.170 0.000 0.000 0.289 56 I C -0.848 175.217 176.117 -0.086 0.000 1.001 56 I CA -0.784 60.423 61.300 -0.154 0.000 1.193 56 I CB 0.904 38.773 38.000 -0.220 0.000 1.345 56 I HN 0.309 nan 8.210 nan 0.000 0.461 57 L N 8.066 129.253 121.223 -0.061 0.000 2.272 57 L HA 0.520 4.860 4.340 0.000 0.000 0.289 57 L C -0.289 176.573 176.870 -0.013 0.000 1.032 57 L CA -0.239 54.584 54.840 -0.029 0.000 0.810 57 L CB 1.185 43.230 42.059 -0.022 0.000 1.205 57 L HN 0.435 nan 8.230 nan 0.000 0.422 58 L N 0.547 121.776 121.223 0.009 0.000 2.277 58 L HA 0.772 5.112 4.340 0.000 0.000 0.254 58 L C -0.671 176.244 176.870 0.076 0.000 1.044 58 L CA -0.726 54.142 54.840 0.047 0.000 0.842 58 L CB 1.287 43.377 42.059 0.053 0.000 1.422 58 L HN 0.328 nan 8.230 nan 0.000 0.422 59 Q N 0.803 120.686 119.800 0.139 0.000 2.306 59 Q HA 0.638 4.978 4.340 0.000 0.000 0.265 59 Q C -1.283 174.872 176.000 0.259 0.000 1.022 59 Q CA -0.681 55.222 55.803 0.166 0.000 0.853 59 Q CB 2.720 31.541 28.738 0.138 0.000 1.327 59 Q HN 0.736 nan 8.270 nan 0.000 0.449 60 K N 0.465 121.006 120.400 0.234 0.000 2.557 60 K HA 0.269 4.589 4.320 0.000 0.000 0.257 60 K C -1.813 174.980 176.600 0.321 0.000 0.933 60 K CA -0.605 55.846 56.287 0.273 0.000 0.820 60 K CB 0.968 33.569 32.500 0.168 0.000 1.330 60 K HN 0.364 nan 8.250 nan 0.000 0.432 61 W N 3.477 124.841 121.300 0.106 0.000 2.591 61 W HA 0.182 4.842 4.660 -0.000 0.000 0.330 61 W C 1.148 177.696 176.519 0.050 0.000 1.435 61 W CA 1.108 58.496 57.345 0.071 0.000 1.350 61 W CB 0.277 29.783 29.460 0.078 0.000 1.434 61 W HN 0.964 nan 8.180 nan 0.000 0.553 62 E N 2.195 122.449 120.200 0.089 0.000 2.225 62 E HA 0.057 4.407 4.350 0.000 0.000 0.202 62 E C 0.576 177.171 176.600 -0.010 0.000 0.987 62 E CA 0.281 56.714 56.400 0.054 0.000 1.010 62 E CB -0.279 29.435 29.700 0.024 0.000 1.464 62 E HN 0.336 nan 8.360 nan 0.000 0.508 63 N N 0.500 119.146 118.700 -0.089 0.000 3.170 63 N HA 0.386 5.126 4.740 0.000 0.000 0.305 63 N C 0.302 175.689 175.510 -0.205 0.000 1.499 63 N CA 0.625 53.615 53.050 -0.099 0.000 1.110 63 N CB 0.795 39.244 38.487 -0.063 0.000 1.390 63 N HN 0.734 nan 8.380 nan 0.000 0.508 64 G N 0.670 109.260 108.800 -0.350 0.000 2.162 64 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 64 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 64 G C 0.210 174.611 174.900 -0.832 0.000 0.976 64 G CA 0.265 44.997 45.100 -0.614 0.000 0.655 64 G HN 0.455 nan 8.290 nan 0.000 0.533 65 K N -0.721 119.248 120.400 -0.717 0.000 2.464 65 K HA 0.524 4.844 4.320 0.000 0.000 0.253 65 K C -0.301 176.053 176.600 -0.410 0.000 0.933 65 K CA -0.724 55.276 56.287 -0.479 0.000 0.801 65 K CB 1.752 34.102 32.500 -0.251 0.000 1.271 65 K HN 0.137 nan 8.250 nan 0.000 0.430 66 c N 2.886 121.336 118.600 -0.251 0.000 2.629 66 c HA 0.613 5.183 4.570 0.000 0.000 0.410 66 c C 0.000 174.069 174.090 -0.036 0.000 1.339 66 c CA 0.000 56.290 56.329 -0.065 0.000 1.810 66 c CB -1.061 41.443 42.510 -0.011 0.000 2.549 66 c HN 0.658 nan 8.230 nan 0.000 0.589 67 A N 4.790 127.619 122.820 0.016 0.000 2.454 67 A HA 0.648 4.968 4.320 0.000 0.000 0.302 67 A C -0.902 176.704 177.584 0.038 0.000 1.079 67 A CA -0.506 51.539 52.037 0.013 0.000 0.731 67 A CB 0.942 19.945 19.000 0.005 0.000 1.299 67 A HN 0.844 nan 8.150 nan 0.000 0.413 68 Q N 1.206 121.019 119.800 0.021 0.000 2.279 68 Q HA 0.429 4.769 4.340 0.000 0.000 0.256 68 Q C -0.524 175.490 176.000 0.023 0.000 0.937 68 Q CA -0.060 55.757 55.803 0.023 0.000 0.933 68 Q CB 0.628 29.371 28.738 0.009 0.000 1.189 68 Q HN 0.581 nan 8.270 nan 0.000 0.417 69 K N 3.576 123.994 120.400 0.030 0.000 2.270 69 K HA 0.393 4.713 4.320 0.000 0.000 0.255 69 K C -1.281 175.324 176.600 0.008 0.000 0.936 69 K CA -0.663 55.637 56.287 0.022 0.000 0.809 69 K CB 1.130 33.649 32.500 0.032 0.000 1.131 69 K HN 0.506 nan 8.250 nan 0.000 0.427 70 K N 3.661 124.060 120.400 -0.001 0.000 2.207 70 K HA 0.526 4.846 4.320 0.000 0.000 0.255 70 K C -0.723 175.866 176.600 -0.018 0.000 0.941 70 K CA -0.604 55.674 56.287 -0.015 0.000 0.825 70 K CB 1.695 34.185 32.500 -0.016 0.000 1.119 70 K HN 0.403 nan 8.250 nan 0.000 0.430 71 I N 3.211 123.760 120.570 -0.035 0.000 2.533 71 I HA 0.313 4.483 4.170 0.000 0.000 0.290 71 I C -0.814 175.270 176.117 -0.055 0.000 1.056 71 I CA -1.234 60.043 61.300 -0.037 0.000 1.057 71 I CB 1.688 39.663 38.000 -0.042 0.000 1.240 71 I HN 0.440 nan 8.210 nan 0.000 0.423 72 I N 4.013 124.560 120.570 -0.038 0.000 2.365 72 I HA 0.649 4.819 4.170 0.000 0.000 0.291 72 I C 0.372 176.466 176.117 -0.038 0.000 1.004 72 I CA -0.258 61.016 61.300 -0.042 0.000 1.311 72 I CB 1.064 39.055 38.000 -0.015 0.000 1.401 72 I HN 0.544 nan 8.210 nan 0.000 0.491 73 A N 5.396 128.171 122.820 -0.075 0.000 2.256 73 A HA 0.519 4.839 4.320 0.000 0.000 0.317 73 A C -0.116 177.533 177.584 0.108 0.000 1.318 73 A CA -0.659 51.355 52.037 -0.038 0.000 0.894 73 A CB 0.140 18.987 19.000 -0.255 0.000 1.165 73 A HN 0.756 nan 8.150 nan 0.000 0.525 74 E N 2.313 122.621 120.200 0.179 0.000 2.289 74 E HA 0.204 4.554 4.350 0.000 0.000 0.278 74 E C -0.229 176.534 176.600 0.272 0.000 1.032 74 E CA -0.580 55.931 56.400 0.184 0.000 0.854 74 E CB 1.100 30.856 29.700 0.094 0.000 1.046 74 E HN 0.733 nan 8.360 nan 0.000 0.409 75 K N 1.071 121.604 120.400 0.222 0.000 2.494 75 K HA 0.067 4.387 4.320 0.000 0.000 0.273 75 K C 0.118 176.670 176.600 -0.080 0.000 0.970 75 K CA 0.003 56.284 56.287 -0.010 0.000 0.963 75 K CB 0.372 32.879 32.500 0.012 0.000 0.913 75 K HN 0.532 nan 8.250 nan 0.000 0.502 76 T N -3.017 111.422 114.554 -0.193 0.000 2.742 76 T HA 0.417 4.767 4.350 0.000 0.000 0.282 76 T C 1.236 175.862 174.700 -0.122 0.000 1.025 76 T CA -0.251 61.773 62.100 -0.126 0.000 1.020 76 T CB 1.169 69.963 68.868 -0.124 0.000 1.317 76 T HN 0.628 nan 8.240 nan 0.000 0.538 77 E N -0.061 120.089 120.200 -0.082 0.000 2.267 77 E HA 0.090 4.440 4.350 0.000 0.000 0.197 77 E C 0.948 177.500 176.600 -0.081 0.000 0.998 77 E CA 0.976 57.336 56.400 -0.067 0.000 0.830 77 E CB -0.609 29.064 29.700 -0.045 0.000 0.751 77 E HN 0.609 nan 8.360 nan 0.000 0.491 78 I N 0.414 120.918 120.570 -0.110 0.000 2.312 78 I HA 0.243 4.413 4.170 0.000 0.000 0.290 78 I C -1.879 174.135 176.117 -0.171 0.000 1.008 78 I CA -2.980 58.254 61.300 -0.110 0.000 1.226 78 I CB 0.926 38.873 38.000 -0.089 0.000 1.371 78 I HN -0.163 nan 8.210 nan 0.000 0.468 79 P HA -0.239 nan 4.420 nan 0.000 0.221 79 P C 0.808 177.970 177.300 -0.230 0.000 1.160 79 P CA 2.161 65.180 63.100 -0.135 0.000 0.933 79 P CB 0.422 32.090 31.700 -0.054 0.000 0.793 80 A N -2.011 120.704 122.820 -0.175 0.000 2.630 80 A HA 0.364 4.684 4.320 0.000 0.000 0.290 80 A C -0.068 177.436 177.584 -0.134 0.000 1.267 80 A CA -0.130 51.842 52.037 -0.109 0.000 0.950 80 A CB 0.085 19.116 19.000 0.052 0.000 1.144 80 A HN -0.004 nan 8.150 nan 0.000 0.527 81 V N 0.471 120.168 119.914 -0.361 0.000 2.495 81 V HA 0.642 4.762 4.120 0.000 0.000 0.298 81 V C -0.926 174.906 176.094 -0.437 0.000 1.031 81 V CA -0.394 61.787 62.300 -0.200 0.000 0.871 81 V CB 1.087 32.839 31.823 -0.118 0.000 0.988 81 V HN 0.397 nan 8.190 nan 0.000 0.432 82 F N 2.668 122.615 119.950 -0.005 0.000 2.588 82 F HA 0.571 5.098 4.527 0.000 0.000 0.314 82 F C 0.057 175.853 175.800 -0.007 0.000 1.069 82 F CA -0.936 57.057 58.000 -0.013 0.000 0.931 82 F CB 1.887 40.868 39.000 -0.032 0.000 1.260 82 F HN 0.231 nan 8.300 nan 0.000 0.465 83 K N 4.178 124.681 120.400 0.173 0.000 2.213 83 K HA 0.626 4.946 4.320 0.000 0.000 0.270 83 K C -1.063 175.591 176.600 0.090 0.000 1.002 83 K CA -0.193 56.153 56.287 0.099 0.000 0.868 83 K CB 0.845 33.380 32.500 0.059 0.000 1.093 83 K HN 0.806 nan 8.250 nan 0.000 0.454 84 I N -0.462 120.147 120.570 0.065 0.000 3.067 84 I HA 0.513 4.683 4.170 0.000 0.000 0.312 84 I C -0.707 175.429 176.117 0.032 0.000 1.073 84 I CA -0.820 60.503 61.300 0.039 0.000 1.016 84 I CB 2.120 40.135 38.000 0.025 0.000 1.227 84 I HN 0.353 nan 8.210 nan 0.000 0.456 85 D N 2.809 123.223 120.400 0.023 0.000 2.468 85 D HA 0.732 5.372 4.640 0.000 0.000 0.272 85 D C -1.134 175.177 176.300 0.018 0.000 1.221 85 D CA 0.046 54.058 54.000 0.021 0.000 0.860 85 D CB 1.205 42.016 40.800 0.019 0.000 1.190 85 D HN 1.018 nan 8.370 nan 0.000 0.509 86 A N 1.614 124.446 122.820 0.020 0.000 2.597 86 A HA 0.531 4.851 4.320 0.000 0.000 0.292 86 A C 0.098 177.698 177.584 0.026 0.000 1.057 86 A CA -0.599 51.450 52.037 0.020 0.000 0.674 86 A CB 0.445 19.453 19.000 0.014 0.000 1.278 86 A HN 0.439 nan 8.150 nan 0.000 0.416 87 L N 0.790 122.029 121.223 0.027 0.000 4.179 87 L HA -0.333 4.007 4.340 0.000 0.000 0.418 87 L C 0.662 177.550 176.870 0.030 0.000 1.168 87 L CA 0.672 55.531 54.840 0.031 0.000 0.972 87 L CB -1.839 40.241 42.059 0.036 0.000 2.005 87 L HN 0.946 nan 8.230 nan 0.000 0.935 88 N N -1.792 116.924 118.700 0.026 0.000 2.778 88 N HA -0.160 4.580 4.740 0.000 0.000 0.249 88 N C 0.350 175.876 175.510 0.027 0.000 1.069 88 N CA 1.783 54.847 53.050 0.024 0.000 0.831 88 N CB -0.615 37.885 38.487 0.022 0.000 1.142 88 N HN 0.663 nan 8.380 nan 0.000 0.573 89 E N 0.376 120.595 120.200 0.032 0.000 2.227 89 E HA 0.363 4.713 4.350 0.000 0.000 0.268 89 E C 1.176 177.798 176.600 0.037 0.000 0.990 89 E CA -0.423 56.000 56.400 0.038 0.000 0.856 89 E CB 0.820 30.549 29.700 0.049 0.000 1.159 89 E HN 0.403 nan 8.360 nan 0.000 0.401 90 N N 0.451 119.176 118.700 0.041 0.000 2.118 90 N HA 0.089 4.829 4.740 0.000 0.000 0.226 90 N C -0.377 175.165 175.510 0.053 0.000 1.305 90 N CA -0.096 52.978 53.050 0.041 0.000 0.890 90 N CB 0.873 39.379 38.487 0.032 0.000 1.118 90 N HN 0.147 nan 8.380 nan 0.000 0.511 91 K N -0.299 120.140 120.400 0.065 0.000 2.508 91 K HA 0.649 4.969 4.320 0.000 0.000 0.260 91 K C -1.824 174.846 176.600 0.117 0.000 0.949 91 K CA -0.735 55.604 56.287 0.087 0.000 0.834 91 K CB 2.989 35.531 32.500 0.071 0.000 1.365 91 K HN -0.136 nan 8.250 nan 0.000 0.437 92 V N 4.010 124.020 119.914 0.160 0.000 2.525 92 V HA 0.425 4.545 4.120 0.000 0.000 0.299 92 V C -1.366 174.881 176.094 0.255 0.000 1.034 92 V CA -0.878 61.539 62.300 0.196 0.000 0.863 92 V CB 1.637 33.516 31.823 0.094 0.000 0.999 92 V HN 0.508 nan 8.190 nan 0.000 0.423 93 L N 5.974 127.338 121.223 0.234 0.000 2.324 93 L HA 0.481 4.821 4.340 0.000 0.000 0.274 93 L C -0.102 176.894 176.870 0.210 0.000 1.012 93 L CA -0.461 54.492 54.840 0.188 0.000 0.859 93 L CB 1.443 43.573 42.059 0.118 0.000 1.224 93 L HN 0.342 nan 8.230 nan 0.000 0.429 94 V N 4.994 125.036 119.914 0.213 0.000 2.415 94 V HA 0.019 4.139 4.120 0.000 0.000 0.267 94 V C 1.451 177.609 176.094 0.107 0.000 1.042 94 V CA -0.173 62.225 62.300 0.162 0.000 1.000 94 V CB 1.424 33.329 31.823 0.137 0.000 1.015 94 V HN 0.530 nan 8.190 nan 0.000 0.478 95 L N 3.120 124.405 121.223 0.104 0.000 2.162 95 L HA 0.273 4.613 4.340 0.000 0.000 0.205 95 L C 0.734 177.639 176.870 0.058 0.000 1.086 95 L CA 1.261 56.147 54.840 0.076 0.000 0.778 95 L CB -0.646 41.463 42.059 0.083 0.000 0.928 95 L HN 0.855 nan 8.230 nan 0.000 0.446 96 D N -2.751 117.675 120.400 0.044 0.000 2.706 96 D HA 0.395 5.035 4.640 0.000 0.000 0.227 96 D C -1.077 175.132 176.300 -0.152 0.000 1.233 96 D CA -0.204 53.800 54.000 0.007 0.000 0.768 96 D CB 1.566 42.446 40.800 0.133 0.000 1.490 96 D HN -0.140 nan 8.370 nan 0.000 0.458 97 T N 0.600 114.943 114.554 -0.351 0.000 2.885 97 T HA 0.406 4.756 4.350 0.000 0.000 0.322 97 T C -1.264 173.025 174.700 -0.686 0.000 1.387 97 T CA -0.465 61.204 62.100 -0.717 0.000 1.041 97 T CB 1.141 69.594 68.868 -0.692 0.000 1.287 97 T HN 0.404 nan 8.240 nan 0.000 0.491 98 D N 1.657 121.619 120.400 -0.729 0.000 2.424 98 D HA 0.136 4.776 4.640 0.000 0.000 0.220 98 D C 0.751 177.070 176.300 0.031 0.000 1.150 98 D CA -0.200 53.680 54.000 -0.201 0.000 0.831 98 D CB -0.416 40.400 40.800 0.026 0.000 0.981 98 D HN 0.672 nan 8.370 nan 0.000 0.500 99 Y N 0.395 120.693 120.300 -0.004 0.000 3.062 99 Y HA -0.395 4.155 4.550 0.000 0.000 0.481 99 Y C 1.747 177.720 175.900 0.121 0.000 1.129 99 Y CA 2.067 60.241 58.100 0.124 0.000 2.748 99 Y CB -1.177 37.328 38.460 0.074 0.000 0.834 99 Y HN 0.162 nan 8.280 nan 0.000 0.534 100 K N -0.603 119.915 120.400 0.196 0.000 2.348 100 K HA 0.232 4.552 4.320 0.000 0.000 0.194 100 K C 2.086 178.716 176.600 0.050 0.000 1.052 100 K CA 0.956 57.296 56.287 0.088 0.000 1.004 100 K CB 0.387 32.941 32.500 0.091 0.000 0.873 100 K HN 0.493 nan 8.250 nan 0.000 0.523 101 K N 0.676 121.160 120.400 0.141 0.000 2.353 101 K HA 0.085 4.405 4.320 0.000 0.000 0.206 101 K C 0.534 177.354 176.600 0.367 0.000 1.191 101 K CA 0.671 57.084 56.287 0.210 0.000 0.897 101 K CB -0.004 32.669 32.500 0.289 0.000 1.283 101 K HN 0.245 nan 8.250 nan 0.000 0.477 102 Y N -1.996 118.493 120.300 0.315 0.000 2.588 102 Y HA 0.760 5.310 4.550 0.000 0.000 0.343 102 Y C -1.087 175.000 175.900 0.311 0.000 1.065 102 Y CA -2.299 56.036 58.100 0.391 0.000 1.038 102 Y CB 1.355 39.930 38.460 0.192 0.000 1.297 102 Y HN 0.101 nan 8.280 nan 0.000 0.467 103 L N 3.751 125.029 121.223 0.093 0.000 2.464 103 L HA 0.684 5.024 4.340 0.000 0.000 0.266 103 L C -2.081 174.790 176.870 0.002 0.000 0.965 103 L CA -0.731 53.953 54.840 -0.259 0.000 0.833 103 L CB 1.938 43.499 42.059 -0.831 0.000 1.296 103 L HN 0.812 nan 8.230 nan 0.000 0.405 104 L N 5.349 126.621 121.223 0.083 0.000 2.333 104 L HA 0.674 5.014 4.340 0.000 0.000 0.280 104 L C -0.820 176.162 176.870 0.187 0.000 1.004 104 L CA -0.598 54.342 54.840 0.166 0.000 0.820 104 L CB 1.425 43.646 42.059 0.271 0.000 1.247 104 L HN 0.595 nan 8.230 nan 0.000 0.416 105 F N 0.748 120.708 119.950 0.016 0.000 2.643 105 F HA 0.869 5.396 4.527 0.000 0.000 0.314 105 F C -0.958 174.873 175.800 0.053 0.000 1.096 105 F CA -1.161 56.842 58.000 0.005 0.000 0.953 105 F CB 1.270 40.228 39.000 -0.071 0.000 1.345 105 F HN 0.358 nan 8.300 nan 0.000 0.468 106 c N 2.361 121.027 118.600 0.109 0.000 2.779 106 c HA 0.857 5.427 4.570 0.000 0.000 0.314 106 c C -0.339 173.871 174.090 0.201 0.000 1.231 106 c CA -0.861 55.476 56.329 0.013 0.000 1.652 106 c CB 1.757 44.283 42.510 0.027 0.000 2.198 106 c HN 0.941 nan 8.230 nan 0.000 0.483 107 M N 1.743 121.417 119.600 0.124 0.000 2.530 107 M HA 0.882 5.362 4.480 0.000 0.000 0.307 107 M C -1.064 175.283 176.300 0.077 0.000 1.161 107 M CA -0.238 55.149 55.300 0.145 0.000 0.903 107 M CB 2.134 34.837 32.600 0.172 0.000 1.711 107 M HN 0.887 nan 8.290 nan 0.000 0.451 108 E N 0.774 121.016 120.200 0.070 0.000 2.416 108 E HA 0.408 4.758 4.350 0.000 0.000 0.280 108 E C -1.950 174.676 176.600 0.043 0.000 1.055 108 E CA -1.068 55.360 56.400 0.047 0.000 0.825 108 E CB 1.533 31.256 29.700 0.039 0.000 1.312 108 E HN 0.701 nan 8.360 nan 0.000 0.452 109 N N 0.349 119.069 118.700 0.033 0.000 2.417 109 N HA 0.253 4.993 4.740 0.000 0.000 0.274 109 N C 0.337 175.861 175.510 0.023 0.000 0.987 109 N CA 0.588 53.655 53.050 0.028 0.000 0.912 109 N CB 1.774 40.275 38.487 0.024 0.000 1.177 109 N HN 0.737 nan 8.380 nan 0.000 0.490 110 S N 2.968 118.681 115.700 0.023 0.000 2.402 110 S HA -0.088 4.382 4.470 0.000 0.000 0.229 110 S C 1.830 176.439 174.600 0.014 0.000 1.021 110 S CA 1.532 59.743 58.200 0.018 0.000 0.974 110 S CB -0.243 62.967 63.200 0.017 0.000 0.800 110 S HN 0.735 nan 8.310 nan 0.000 0.484 111 A N -0.253 122.575 122.820 0.013 0.000 1.978 111 A HA 0.089 4.409 4.320 0.000 0.000 0.220 111 A C 1.178 178.768 177.584 0.010 0.000 1.170 111 A CA 1.964 54.008 52.037 0.011 0.000 0.636 111 A CB -0.066 18.940 19.000 0.011 0.000 0.810 111 A HN 0.441 nan 8.150 nan 0.000 0.448 112 E N -2.080 118.127 120.200 0.012 0.000 2.759 112 E HA 0.334 4.684 4.350 0.000 0.000 0.318 112 E C -2.460 174.148 176.600 0.013 0.000 1.093 112 E CA -1.965 54.441 56.400 0.011 0.000 0.762 112 E CB 0.928 30.634 29.700 0.008 0.000 1.543 112 E HN 0.036 nan 8.360 nan 0.000 0.381 113 P HA -0.160 nan 4.420 nan 0.000 0.214 113 P C 0.547 177.857 177.300 0.017 0.000 1.163 113 P CA 1.331 64.440 63.100 0.016 0.000 0.889 113 P CB 0.359 32.067 31.700 0.013 0.000 0.790 114 E N -0.847 119.364 120.200 0.018 0.000 2.338 114 E HA -0.167 4.183 4.350 0.000 0.000 0.197 114 E C 1.523 178.137 176.600 0.024 0.000 1.007 114 E CA 0.656 57.072 56.400 0.027 0.000 0.849 114 E CB -0.345 29.373 29.700 0.029 0.000 0.774 114 E HN 0.266 nan 8.360 nan 0.000 0.506 115 Q N -0.664 119.145 119.800 0.014 0.000 2.403 115 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 115 Q C 0.993 177.002 176.000 0.014 0.000 0.932 115 Q CA 0.351 56.160 55.803 0.010 0.000 0.945 115 Q CB 0.956 29.697 28.738 0.005 0.000 1.045 115 Q HN -0.012 nan 8.270 nan 0.000 0.511 116 S N -1.062 114.648 115.700 0.018 0.000 2.648 116 S HA 0.186 4.656 4.470 0.000 0.000 0.270 116 S C -0.158 174.454 174.600 0.020 0.000 1.080 116 S CA -0.435 57.777 58.200 0.019 0.000 1.159 116 S CB 0.652 63.865 63.200 0.021 0.000 1.091 116 S HN 0.214 nan 8.310 nan 0.000 0.605 117 L N 3.317 124.551 121.223 0.018 0.000 2.361 117 L HA 0.683 5.023 4.340 0.000 0.000 0.278 117 L C -0.285 176.587 176.870 0.002 0.000 1.113 117 L CA 0.074 54.920 54.840 0.011 0.000 0.849 117 L CB 0.263 42.325 42.059 0.004 0.000 1.155 117 L HN 0.156 nan 8.230 nan 0.000 0.452 118 A N 4.657 127.474 122.820 -0.005 0.000 2.449 118 A HA 0.787 5.107 4.320 0.000 0.000 0.302 118 A C -1.158 176.384 177.584 -0.071 0.000 1.048 118 A CA -0.557 51.464 52.037 -0.026 0.000 0.708 118 A CB 1.208 20.195 19.000 -0.021 0.000 1.274 118 A HN 0.743 nan 8.150 nan 0.000 0.410 119 c N 0.884 119.443 118.600 -0.069 0.000 2.634 119 c HA 0.813 5.383 4.570 0.000 0.000 0.313 119 c C -0.288 173.767 174.090 -0.058 0.000 1.198 119 c CA -0.609 55.652 56.329 -0.113 0.000 1.605 119 c CB 1.575 44.096 42.510 0.018 0.000 2.196 119 c HN 0.918 nan 8.230 nan 0.000 0.486 120 Q N 0.142 119.680 119.800 -0.436 0.000 2.433 120 Q HA 0.540 4.880 4.340 0.000 0.000 0.279 120 Q C -1.174 174.443 176.000 -0.638 0.000 1.105 120 Q CA -0.446 55.031 55.803 -0.544 0.000 0.815 120 Q CB 2.484 30.870 28.738 -0.587 0.000 1.403 120 Q HN 0.831 nan 8.270 nan 0.000 0.435 121 C N 3.425 122.223 119.300 -0.837 0.000 2.291 121 C HA 0.550 5.010 4.460 0.000 0.000 0.322 121 C C -0.473 174.438 174.990 -0.131 0.000 1.205 121 C CA -0.448 58.247 59.018 -0.539 0.000 1.495 121 C CB -1.057 26.191 27.740 -0.820 0.000 2.127 121 C HN 0.672 nan 8.230 nan 0.000 0.452 122 L N 6.688 127.943 121.223 0.052 0.000 2.357 122 L HA 0.773 5.113 4.340 0.000 0.000 0.273 122 L C 0.267 177.413 176.870 0.460 0.000 1.080 122 L CA -0.326 54.657 54.840 0.239 0.000 0.803 122 L CB 1.336 43.438 42.059 0.071 0.000 1.174 122 L HN 0.613 nan 8.230 nan 0.000 0.443 123 V N -0.216 120.044 119.914 0.576 0.000 3.102 123 V HA 0.545 4.665 4.120 0.000 0.000 0.312 123 V C 0.400 176.739 176.094 0.407 0.000 1.135 123 V CA -0.977 61.629 62.300 0.509 0.000 1.022 123 V CB 2.369 34.365 31.823 0.290 0.000 1.056 123 V HN 0.662 nan 8.190 nan 0.000 0.436 124 R N 0.526 121.076 120.500 0.084 0.000 2.223 124 R HA 0.197 4.537 4.340 0.000 0.000 0.198 124 R C 0.808 177.148 176.300 0.067 0.000 0.984 124 R CA 1.198 57.172 56.100 -0.210 0.000 1.018 124 R CB 0.209 30.290 30.300 -0.365 0.000 0.945 124 R HN 0.999 nan 8.270 nan 0.000 0.479 125 T N -1.215 113.391 114.554 0.086 0.000 2.908 125 T HA 0.401 4.751 4.350 0.000 0.000 0.290 125 T C -2.582 171.989 174.700 -0.215 0.000 1.034 125 T CA -2.089 60.000 62.100 -0.018 0.000 1.010 125 T CB 2.947 71.793 68.868 -0.035 0.000 1.068 125 T HN -0.157 nan 8.240 nan 0.000 0.481 126 P HA 0.299 nan 4.420 nan 0.000 0.235 126 P C -0.502 176.636 177.300 -0.270 0.000 1.725 126 P CA -0.124 62.566 63.100 -0.684 0.000 0.894 126 P CB -0.280 30.884 31.700 -0.893 0.000 1.704 127 E N -0.709 119.404 120.200 -0.144 0.000 2.244 127 E HA 0.328 4.678 4.350 0.000 0.000 0.266 127 E C -0.691 175.899 176.600 -0.017 0.000 0.914 127 E CA -1.361 55.000 56.400 -0.065 0.000 0.794 127 E CB 2.635 32.309 29.700 -0.044 0.000 1.210 127 E HN -0.179 nan 8.360 nan 0.000 0.414 128 V N 2.468 122.381 119.914 -0.001 0.000 2.421 128 V HA 0.004 4.124 4.120 0.000 0.000 0.271 128 V C -0.733 175.370 176.094 0.014 0.000 1.031 128 V CA 0.177 62.486 62.300 0.016 0.000 1.032 128 V CB 0.404 32.237 31.823 0.016 0.000 1.009 128 V HN 0.583 nan 8.190 nan 0.000 0.477 129 D N 5.092 125.507 120.400 0.025 0.000 2.339 129 D HA 0.193 4.833 4.640 0.000 0.000 0.241 129 D C 0.863 177.162 176.300 -0.000 0.000 1.183 129 D CA -0.141 53.870 54.000 0.019 0.000 0.859 129 D CB 1.346 42.172 40.800 0.043 0.000 1.067 129 D HN 0.620 nan 8.370 nan 0.000 0.484 130 D N 2.869 123.266 120.400 -0.006 0.000 2.178 130 D HA -0.170 4.470 4.640 0.000 0.000 0.202 130 D C 1.439 177.719 176.300 -0.033 0.000 0.974 130 D CA 0.797 54.789 54.000 -0.013 0.000 0.841 130 D CB 0.276 41.071 40.800 -0.009 0.000 0.953 130 D HN 0.696 nan 8.370 nan 0.000 0.478 131 E N 0.975 121.146 120.200 -0.049 0.000 2.051 131 E HA -0.149 4.201 4.350 0.000 0.000 0.192 131 E C 2.023 178.509 176.600 -0.189 0.000 0.991 131 E CA 1.366 57.709 56.400 -0.095 0.000 0.799 131 E CB -0.067 29.584 29.700 -0.083 0.000 0.748 131 E HN 0.125 nan 8.360 nan 0.000 0.449 132 A N 0.971 123.662 122.820 -0.214 0.000 1.883 132 A HA -0.217 4.103 4.320 0.000 0.000 0.217 132 A C 2.312 179.827 177.584 -0.115 0.000 1.186 132 A CA 1.921 53.776 52.037 -0.303 0.000 0.624 132 A CB -0.561 18.383 19.000 -0.094 0.000 0.822 132 A HN 0.362 nan 8.150 nan 0.000 0.444 133 M N -0.941 118.639 119.600 -0.033 0.000 2.117 133 M HA -0.161 4.319 4.480 0.000 0.000 0.262 133 M C 2.520 178.854 176.300 0.057 0.000 1.065 133 M CA 1.966 57.295 55.300 0.048 0.000 1.114 133 M CB -1.210 31.410 32.600 0.033 0.000 1.361 133 M HN 0.707 nan 8.290 nan 0.000 0.408 134 E N 1.032 121.229 120.200 -0.006 0.000 2.077 134 E HA -0.203 4.147 4.350 0.000 0.000 0.193 134 E C 2.170 178.759 176.600 -0.018 0.000 0.989 134 E CA 2.397 58.787 56.400 -0.016 0.000 0.800 134 E CB -1.118 nan 29.700 nan 0.000 0.746 134 E HN 0.675 nan 8.360 nan 0.000 0.452 135 K N -0.272 120.102 120.400 -0.043 0.000 2.057 135 K HA 0.140 4.460 4.320 0.000 0.000 0.206 135 K C 2.050 178.678 176.600 0.047 0.000 1.050 135 K CA 1.351 57.619 56.287 -0.031 0.000 0.935 135 K CB -0.892 31.534 32.500 -0.123 0.000 0.715 135 K HN 0.465 nan 8.250 nan 0.000 0.439 136 F N 2.478 122.386 119.950 -0.070 0.000 2.134 136 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 136 F C 1.583 177.354 175.800 -0.050 0.000 1.097 136 F CA 1.799 59.773 58.000 -0.043 0.000 1.264 136 F CB -0.033 38.945 39.000 -0.036 0.000 1.001 136 F HN 0.295 nan 8.300 nan 0.000 0.479 137 D N 0.277 120.655 120.400 -0.038 0.000 2.144 137 D HA -0.152 4.488 4.640 0.000 0.000 0.199 137 D C 2.159 178.361 176.300 -0.165 0.000 0.984 137 D CA 1.341 55.261 54.000 -0.133 0.000 0.834 137 D CB -0.219 40.557 40.800 -0.039 0.000 0.955 137 D HN 0.331 nan 8.370 nan 0.000 0.465 138 K N 0.369 120.704 120.400 -0.108 0.000 2.155 138 K HA 0.073 4.393 4.320 0.000 0.000 0.203 138 K C 2.054 178.584 176.600 -0.118 0.000 1.052 138 K CA 0.875 57.106 56.287 -0.092 0.000 0.948 138 K CB 0.049 32.518 32.500 -0.051 0.000 0.728 138 K HN 0.001 nan 8.250 nan 0.000 0.448 139 A N 0.858 123.591 122.820 -0.145 0.000 1.969 139 A HA -0.119 4.201 4.320 0.000 0.000 0.218 139 A C 1.909 179.348 177.584 -0.243 0.000 1.169 139 A CA 1.202 53.144 52.037 -0.159 0.000 0.635 139 A CB -0.322 18.602 19.000 -0.127 0.000 0.810 139 A HN 0.091 nan 8.150 nan 0.000 0.445 140 L N -0.292 120.707 121.223 -0.373 0.000 2.217 140 L HA -0.041 4.299 4.340 0.000 0.000 0.211 140 L C 2.266 178.995 176.870 -0.236 0.000 1.107 140 L CA 1.995 56.608 54.840 -0.379 0.000 0.783 140 L CB -0.634 41.125 42.059 -0.501 0.000 0.919 140 L HN 0.473 nan 8.230 nan 0.000 0.442 141 K N -0.221 120.068 120.400 -0.186 0.000 2.152 141 K HA -0.134 4.186 4.320 0.000 0.000 0.206 141 K C 1.769 178.300 176.600 -0.114 0.000 1.048 141 K CA 1.367 57.574 56.287 -0.134 0.000 0.933 141 K CB -0.033 32.405 32.500 -0.103 0.000 0.721 141 K HN 0.285 nan 8.250 nan 0.000 0.447 142 A N 0.347 123.102 122.820 -0.107 0.000 2.275 142 A HA 0.230 4.550 4.320 0.000 0.000 0.212 142 A C 0.385 177.918 177.584 -0.086 0.000 1.201 142 A CA -0.091 51.897 52.037 -0.082 0.000 0.843 142 A CB 0.016 18.978 19.000 -0.064 0.000 0.873 142 A HN 0.172 nan 8.150 nan 0.000 0.492 143 L N 0.296 121.450 121.223 -0.116 0.000 2.334 143 L HA 0.369 4.709 4.340 0.000 0.000 0.272 143 L C -2.045 174.748 176.870 -0.129 0.000 1.020 143 L CA -2.206 52.567 54.840 -0.111 0.000 0.812 143 L CB 1.740 43.719 42.059 -0.133 0.000 1.264 143 L HN -0.012 nan 8.230 nan 0.000 0.439 144 P HA 0.127 nan 4.420 nan 0.000 0.220 144 P C -0.702 176.474 177.300 -0.207 0.000 1.806 144 P CA -0.287 62.748 63.100 -0.110 0.000 0.976 144 P CB 0.180 31.886 31.700 0.010 0.000 1.952 145 M N 1.372 120.778 119.600 -0.323 0.000 2.249 145 M HA 0.210 4.690 4.480 0.000 0.000 0.351 145 M C 1.205 177.160 176.300 -0.576 0.000 1.180 145 M CA -0.185 54.934 55.300 -0.301 0.000 1.127 145 M CB 0.086 32.553 32.600 -0.222 0.000 1.546 145 M HN 0.253 nan 8.290 nan 0.000 0.461 146 H N 1.557 120.601 119.070 -0.043 0.000 3.398 146 H HA 0.441 4.997 4.556 0.000 0.000 0.260 146 H C -0.567 174.741 175.328 -0.034 0.000 1.189 146 H CA 0.121 56.147 56.048 -0.036 0.000 1.145 146 H CB 1.687 31.431 29.762 -0.030 0.000 1.599 146 H HN 0.535 nan 8.280 nan 0.000 0.615 147 I N 1.202 121.793 120.570 0.035 0.000 2.769 147 I HA 0.453 4.623 4.170 0.000 0.000 0.298 147 I C -1.309 174.797 176.117 -0.017 0.000 1.128 147 I CA -0.740 60.564 61.300 0.006 0.000 1.031 147 I CB 2.094 40.100 38.000 0.010 0.000 1.235 147 I HN -0.077 nan 8.210 nan 0.000 0.423 148 R N 6.769 127.253 120.500 -0.026 0.000 2.626 148 R HA 0.757 5.097 4.340 0.000 0.000 0.274 148 R C -1.826 174.436 176.300 -0.063 0.000 1.031 148 R CA -0.717 55.372 56.100 -0.019 0.000 0.898 148 R CB 2.232 32.525 30.300 -0.011 0.000 1.222 148 R HN 0.469 nan 8.270 nan 0.000 0.455 149 L N 0.914 122.079 121.223 -0.097 0.000 2.409 149 L HA 0.740 5.080 4.340 0.000 0.000 0.262 149 L C -0.559 176.092 176.870 -0.364 0.000 0.992 149 L CA -0.865 53.811 54.840 -0.273 0.000 0.817 149 L CB 2.416 44.264 42.059 -0.350 0.000 1.350 149 L HN 0.808 nan 8.230 nan 0.000 0.411 150 S N 0.666 116.051 115.700 -0.526 0.000 2.541 150 S HA 0.811 5.281 4.470 0.000 0.000 0.271 150 S C -1.321 172.939 174.600 -0.566 0.000 1.133 150 S CA -0.640 57.299 58.200 -0.434 0.000 0.876 150 S CB 1.629 64.741 63.200 -0.146 0.000 1.105 150 S HN 0.314 nan 8.310 nan 0.000 0.470 151 F N 1.842 121.812 119.950 0.034 0.000 2.538 151 F HA 0.580 5.107 4.527 0.000 0.000 0.325 151 F C 0.488 176.298 175.800 0.018 0.000 1.066 151 F CA -0.802 57.222 58.000 0.039 0.000 0.946 151 F CB 1.548 40.592 39.000 0.073 0.000 1.199 151 F HN 0.796 nan 8.300 nan 0.000 0.473 152 N N 0.722 119.538 118.700 0.194 0.000 2.458 152 N HA 0.449 5.189 4.740 0.000 0.000 0.271 152 N C -2.525 173.027 175.510 0.070 0.000 1.210 152 N CA -2.043 51.064 53.050 0.094 0.000 0.978 152 N CB 0.063 38.586 38.487 0.059 0.000 1.206 152 N HN 0.116 nan 8.380 nan 0.000 0.536 153 P HA -0.094 nan 4.420 nan 0.000 0.221 153 P C 0.565 177.847 177.300 -0.029 0.000 1.145 153 P CA 1.395 64.480 63.100 -0.025 0.000 0.795 153 P CB 0.045 31.724 31.700 -0.035 0.000 0.775 154 T N -1.051 113.502 114.554 -0.002 0.000 2.812 154 T HA -0.118 4.232 4.350 0.000 0.000 0.264 154 T C 1.821 176.519 174.700 -0.004 0.000 1.042 154 T CA 1.133 63.231 62.100 -0.004 0.000 1.140 154 T CB -0.552 68.321 68.868 0.009 0.000 0.870 154 T HN 0.274 nan 8.240 nan 0.000 0.445 155 Q N 0.390 120.206 119.800 0.026 0.000 2.172 155 Q HA 0.120 4.460 4.340 0.000 0.000 0.200 155 Q C 2.265 178.228 176.000 -0.062 0.000 0.964 155 Q CA 0.822 56.632 55.803 0.012 0.000 0.855 155 Q CB -0.291 28.540 28.738 0.156 0.000 0.918 155 Q HN 0.461 nan 8.270 nan 0.000 0.444 156 L N 0.167 121.377 121.223 -0.021 0.000 2.201 156 L HA -0.152 4.188 4.340 0.000 0.000 0.212 156 L C 1.823 178.659 176.870 -0.056 0.000 1.105 156 L CA 0.932 55.747 54.840 -0.043 0.000 0.775 156 L CB -0.146 41.861 42.059 -0.087 0.000 0.913 156 L HN 0.225 nan 8.230 nan 0.000 0.440 157 E N -0.054 120.104 120.200 -0.069 0.000 2.299 157 E HA -0.126 4.224 4.350 0.000 0.000 0.193 157 E C 2.255 178.855 176.600 -0.001 0.000 0.998 157 E CA 1.015 57.397 56.400 -0.030 0.000 0.851 157 E CB 0.247 29.921 29.700 -0.044 0.000 0.795 157 E HN 0.546 nan 8.360 nan 0.000 0.492 158 E N 0.077 120.251 120.200 -0.044 0.000 2.201 158 E HA -0.010 4.340 4.350 0.000 0.000 0.193 158 E C 1.166 177.672 176.600 -0.157 0.000 0.957 158 E CA 0.679 57.035 56.400 -0.075 0.000 0.858 158 E CB -0.170 29.483 29.700 -0.078 0.000 0.816 158 E HN 0.097 nan 8.360 nan 0.000 0.475 159 Q N -1.711 117.941 119.800 -0.247 0.000 2.026 159 Q HA -0.262 4.078 4.340 0.000 0.000 0.307 159 Q C 1.352 176.720 176.000 -1.054 0.000 2.333 159 Q CA 2.158 57.623 55.803 -0.565 0.000 0.744 159 Q CB -2.226 26.332 28.738 -0.301 0.000 1.401 159 Q HN 0.834 nan 8.270 nan 0.000 0.684 160 c N 0.000 118.144 118.600 -0.760 0.000 2.653 160 c HA 0.000 4.570 4.570 0.000 0.000 0.325 160 c CA 0.000 56.035 56.329 -0.489 0.000 1.963 160 c CB 0.000 42.411 42.510 -0.165 0.000 2.134 160 c HN 0.000 nan 8.230 nan 0.000 0.568