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 2ja7_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNLXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 N N 0.852 119.558 118.700 0.010 0.000 2.966 3 N HA 0.647 5.387 4.740 -0.000 0.000 0.314 3 N C -0.891 174.635 175.510 0.026 0.000 1.397 3 N CA -0.267 52.796 53.050 0.021 0.000 0.776 3 N CB 1.832 40.340 38.487 0.034 0.000 1.576 3 N HN 0.207 nan 8.380 nan 0.000 0.592 4 T N 0.595 115.174 114.554 0.041 0.000 2.948 4 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 4 T C 1.027 175.779 174.700 0.088 0.000 1.019 4 T CA -0.395 61.739 62.100 0.056 0.000 1.013 4 T CB 1.015 69.917 68.868 0.058 0.000 1.117 4 T HN 0.278 nan 8.240 nan 0.000 0.533 5 L N 0.125 121.423 121.223 0.126 0.000 3.217 5 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 5 L C -0.829 176.220 176.870 0.298 0.000 1.202 5 L CA -0.018 54.927 54.840 0.175 0.000 1.027 5 L CB 0.586 42.742 42.059 0.161 0.000 1.427 5 L HN 0.490 nan 8.230 nan 0.000 0.600 6 F N 0.024 120.013 119.950 0.065 0.000 2.680 6 F HA 0.443 4.970 4.527 -0.000 0.000 0.315 6 F C -2.030 173.826 175.800 0.094 0.000 1.099 6 F CA -0.879 57.173 58.000 0.086 0.000 1.033 6 F CB 1.476 40.512 39.000 0.060 0.000 1.285 6 F HN -0.239 nan 8.300 nan 0.000 0.457 7 D N 4.223 124.246 120.400 -0.629 0.000 2.964 7 D HA 0.444 5.084 4.640 -0.000 0.000 0.234 7 D C -1.938 174.035 176.300 -0.546 0.000 1.223 7 D CA 0.185 53.969 54.000 -0.361 0.000 0.889 7 D CB 2.494 43.193 40.800 -0.168 0.000 1.609 7 D HN 0.704 nan 8.370 nan 0.000 0.523 8 D N 1.937 122.198 120.400 -0.231 0.000 2.926 8 D HA 0.253 4.893 4.640 -0.000 0.000 0.272 8 D C -1.287 174.989 176.300 -0.041 0.000 1.172 8 D CA -0.354 53.510 54.000 -0.228 0.000 0.731 8 D CB 1.440 42.003 40.800 -0.395 0.000 1.282 8 D HN 0.315 nan 8.370 nan 0.000 0.430 9 I N 1.712 122.155 120.570 -0.212 0.000 2.509 9 I HA 0.486 4.656 4.170 -0.000 0.000 0.293 9 I C -0.697 175.299 176.117 -0.203 0.000 1.020 9 I CA -0.640 60.643 61.300 -0.028 0.000 1.088 9 I CB 1.427 39.413 38.000 -0.023 0.000 1.267 9 I HN 0.173 nan 8.210 nan 0.000 0.430 10 F N 2.647 122.634 119.950 0.061 0.000 2.631 10 F HA 0.564 5.091 4.527 -0.000 0.000 0.328 10 F C -0.068 175.763 175.800 0.051 0.000 1.067 10 F CA -0.811 57.224 58.000 0.059 0.000 0.969 10 F CB 1.435 40.475 39.000 0.066 0.000 1.332 10 F HN 0.313 nan 8.300 nan 0.000 0.490 11 Q N 1.038 120.985 119.800 0.245 0.000 2.310 11 Q HA 0.523 4.863 4.340 -0.000 0.000 0.270 11 Q C -1.645 174.434 176.000 0.131 0.000 1.025 11 Q CA -0.733 55.158 55.803 0.147 0.000 0.772 11 Q CB 2.191 30.983 28.738 0.090 0.000 1.253 11 Q HN 0.568 nan 8.270 nan 0.000 0.450 12 V N 3.862 123.838 119.914 0.103 0.000 2.434 12 V HA -0.061 4.059 4.120 -0.000 0.000 0.281 12 V C 1.464 177.592 176.094 0.058 0.000 1.005 12 V CA 1.022 63.367 62.300 0.075 0.000 1.089 12 V CB 0.368 32.227 31.823 0.059 0.000 0.978 12 V HN 0.960 nan 8.190 nan 0.000 0.474 13 S N 3.089 118.822 115.700 0.055 0.000 2.387 13 S HA -0.001 4.469 4.470 -0.000 0.000 0.226 13 S C 0.573 175.193 174.600 0.033 0.000 1.026 13 S CA 0.771 58.996 58.200 0.043 0.000 0.972 13 S CB 0.194 63.419 63.200 0.042 0.000 0.814 13 S HN 0.854 nan 8.310 nan 0.000 0.477 14 E N -0.763 119.457 120.200 0.032 0.000 2.400 14 E HA 0.434 4.784 4.350 -0.000 0.000 0.285 14 E C -2.182 174.435 176.600 0.028 0.000 1.005 14 E CA -0.606 55.810 56.400 0.026 0.000 0.816 14 E CB 1.953 31.666 29.700 0.022 0.000 1.220 14 E HN 0.073 nan 8.360 nan 0.000 0.426 15 V N 2.914 122.843 119.914 0.026 0.000 2.435 15 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 15 V C -0.667 175.444 176.094 0.029 0.000 1.030 15 V CA -0.376 61.942 62.300 0.030 0.000 0.881 15 V CB 1.667 33.505 31.823 0.025 0.000 0.983 15 V HN 0.676 nan 8.190 nan 0.000 0.445 16 D N 6.115 126.537 120.400 0.037 0.000 2.593 16 D HA 0.558 5.198 4.640 -0.000 0.000 0.251 16 D C -2.753 173.574 176.300 0.044 0.000 1.140 16 D CA -1.536 52.483 54.000 0.032 0.000 0.855 16 D CB 2.748 43.562 40.800 0.024 0.000 1.267 16 D HN 0.327 nan 8.370 nan 0.000 0.532 17 P HA 0.315 nan 4.420 nan 0.000 0.206 17 P C -0.119 177.178 177.300 -0.005 0.000 1.849 17 P CA -0.562 62.566 63.100 0.047 0.000 1.229 17 P CB 1.012 32.744 31.700 0.052 0.000 1.673 18 G N 2.957 111.712 108.800 -0.075 0.000 3.209 18 G HA2 0.144 4.104 3.960 -0.000 0.000 0.274 18 G HA3 0.144 4.104 3.960 -0.000 0.000 0.274 18 G C 0.502 175.250 174.900 -0.253 0.000 0.850 18 G CA -0.540 44.468 45.100 -0.154 0.000 1.907 18 G HN 0.407 nan 8.290 nan 0.000 0.591 19 R N -0.264 120.171 120.500 -0.108 0.000 3.527 19 R HA -0.173 4.167 4.340 -0.000 0.000 0.288 19 R C -0.820 175.538 176.300 0.097 0.000 1.146 19 R CA 0.680 56.749 56.100 -0.051 0.000 0.778 19 R CB -2.355 27.884 30.300 -0.101 0.000 1.289 19 R HN 0.683 nan 8.270 nan 0.000 0.454 20 Y N -0.014 120.293 120.300 0.012 0.000 2.562 20 Y HA 0.159 4.709 4.550 -0.000 0.000 0.363 20 Y C 0.945 176.853 175.900 0.014 0.000 0.991 20 Y CA -1.248 56.861 58.100 0.014 0.000 1.121 20 Y CB 0.651 39.123 38.460 0.020 0.000 1.159 20 Y HN 0.070 nan 8.280 nan 0.000 0.651 21 N N 1.151 119.946 118.700 0.158 0.000 2.202 21 N HA -0.248 4.492 4.740 -0.000 0.000 0.197 21 N C 0.797 176.339 175.510 0.054 0.000 0.995 21 N CA 1.695 54.794 53.050 0.081 0.000 0.894 21 N CB 0.052 38.572 38.487 0.054 0.000 1.010 21 N HN 0.544 nan 8.380 nan 0.000 0.453 22 K N -0.470 119.953 120.400 0.038 0.000 2.447 22 K HA 0.306 4.626 4.320 -0.000 0.000 0.205 22 K C -0.634 175.973 176.600 0.013 0.000 1.059 22 K CA -0.004 56.288 56.287 0.009 0.000 1.065 22 K CB 1.674 34.161 32.500 -0.022 0.000 0.885 22 K HN -0.131 nan 8.250 nan 0.000 0.545 23 V N 0.761 120.703 119.914 0.047 0.000 2.969 23 V HA 0.285 4.405 4.120 -0.000 0.000 0.304 23 V C -1.115 175.076 176.094 0.162 0.000 1.192 23 V CA -0.936 61.407 62.300 0.072 0.000 0.962 23 V CB 2.210 34.027 31.823 -0.011 0.000 1.045 23 V HN 0.130 nan 8.190 nan 0.000 0.428 24 C N 3.196 122.582 119.300 0.143 0.000 2.712 24 C HA 0.670 5.130 4.460 -0.000 0.000 0.308 24 C C 0.013 175.080 174.990 0.127 0.000 1.201 24 C CA -0.923 58.178 59.018 0.139 0.000 1.554 24 C CB 1.972 29.770 27.740 0.096 0.000 2.117 24 C HN 0.977 nan 8.230 nan 0.000 0.480 25 R N 1.960 122.529 120.500 0.115 0.000 2.297 25 R HA 0.754 5.094 4.340 -0.000 0.000 0.308 25 R C -1.172 175.166 176.300 0.063 0.000 1.029 25 R CA -0.194 55.961 56.100 0.093 0.000 0.929 25 R CB 0.465 30.821 30.300 0.093 0.000 1.046 25 R HN 0.758 nan 8.270 nan 0.000 0.461 26 I N 2.884 123.482 120.570 0.047 0.000 2.693 26 I HA 0.299 4.469 4.170 -0.000 0.000 0.303 26 I C -0.481 175.641 176.117 0.009 0.000 1.025 26 I CA -0.757 60.562 61.300 0.030 0.000 1.086 26 I CB 2.248 40.268 38.000 0.033 0.000 1.268 26 I HN 0.617 nan 8.210 nan 0.000 0.440 27 E N 4.343 124.552 120.200 0.015 0.000 2.241 27 E HA 0.693 5.043 4.350 -0.000 0.000 0.263 27 E C -1.271 175.349 176.600 0.033 0.000 0.882 27 E CA -0.569 55.837 56.400 0.011 0.000 0.769 27 E CB 2.395 32.106 29.700 0.019 0.000 1.185 27 E HN 0.653 nan 8.360 nan 0.000 0.415 28 A N 1.870 124.717 122.820 0.045 0.000 2.483 28 A HA 0.965 5.285 4.320 -0.000 0.000 0.286 28 A C -1.303 176.403 177.584 0.204 0.000 1.207 28 A CA -0.455 51.654 52.037 0.119 0.000 0.764 28 A CB 1.642 20.732 19.000 0.149 0.000 1.341 28 A HN 0.590 nan 8.150 nan 0.000 0.428 29 A N -0.473 122.496 122.820 0.249 0.000 2.387 29 A HA 0.821 5.141 4.320 -0.000 0.000 0.303 29 A C -0.029 177.664 177.584 0.182 0.000 1.145 29 A CA -0.038 52.134 52.037 0.226 0.000 0.801 29 A CB 1.180 20.245 19.000 0.108 0.000 1.342 29 A HN 1.672 nan 8.150 nan 0.000 0.440 30 S N -0.572 115.127 115.700 -0.002 0.000 2.525 30 S HA 0.448 4.918 4.470 -0.000 0.000 0.278 30 S C 0.076 174.577 174.600 -0.166 0.000 1.234 30 S CA -0.202 57.819 58.200 -0.299 0.000 1.058 30 S CB 0.393 63.406 63.200 -0.311 0.000 0.983 30 S HN 0.610 nan 8.310 nan 0.000 0.495 31 T N 5.264 119.699 114.554 -0.197 0.000 3.591 31 T HA 0.337 4.687 4.350 -0.000 0.000 0.232 31 T C 0.194 174.825 174.700 -0.116 0.000 1.116 31 T CA -0.182 61.852 62.100 -0.111 0.000 1.063 31 T CB -0.464 68.354 68.868 -0.083 0.000 1.227 31 T HN 0.736 nan 8.240 nan 0.000 0.685 32 T N -0.028 114.461 114.554 -0.108 0.000 3.003 32 T HA 0.122 4.472 4.350 -0.000 0.000 0.111 32 T C -0.615 174.051 174.700 -0.056 0.000 0.684 32 T CA -0.729 61.315 62.100 -0.093 0.000 0.740 32 T CB 0.207 68.998 68.868 -0.129 0.000 1.818 32 T HN 0.130 nan 8.240 nan 0.000 0.285 33 Q N 2.427 122.206 119.800 -0.034 0.000 2.364 33 Q HA 0.234 4.574 4.340 -0.000 0.000 0.267 33 Q C -0.125 175.889 176.000 0.023 0.000 0.999 33 Q CA 0.273 56.085 55.803 0.014 0.000 0.886 33 Q CB 0.358 29.147 28.738 0.085 0.000 1.243 33 Q HN 0.378 nan 8.270 nan 0.000 0.415 34 D N 2.208 122.623 120.400 0.025 0.000 2.323 34 D HA -0.046 4.594 4.640 -0.000 0.000 0.239 34 D C 0.363 176.688 176.300 0.040 0.000 1.129 34 D CA 0.487 54.502 54.000 0.026 0.000 0.865 34 D CB 0.496 41.306 40.800 0.018 0.000 0.913 34 D HN 0.578 nan 8.370 nan 0.000 0.517 35 Q N -0.406 119.430 119.800 0.060 0.000 2.387 35 Q HA 0.070 4.410 4.340 -0.000 0.000 0.212 35 Q C 1.031 177.074 176.000 0.071 0.000 0.925 35 Q CA 0.102 55.943 55.803 0.064 0.000 0.901 35 Q CB 0.404 29.191 28.738 0.081 0.000 1.020 35 Q HN 0.115 nan 8.270 nan 0.000 0.545 36 C N 3.757 123.122 119.300 0.108 0.000 2.709 36 C HA 0.131 4.590 4.460 -0.000 0.000 0.388 36 C C -0.010 175.091 174.990 0.186 0.000 1.307 36 C CA -0.075 59.032 59.018 0.148 0.000 1.466 36 C CB -1.582 26.290 27.740 0.221 0.000 2.218 36 C HN 0.165 nan 8.230 nan 0.000 0.599 37 K N 3.965 124.446 120.400 0.135 0.000 2.166 37 K HA 0.804 5.124 4.320 -0.000 0.000 0.245 37 K C -0.914 175.745 176.600 0.097 0.000 0.967 37 K CA -0.749 55.617 56.287 0.130 0.000 0.863 37 K CB 1.658 34.187 32.500 0.048 0.000 1.107 37 K HN 0.463 nan 8.250 nan 0.000 0.436 38 L N 0.147 121.401 121.223 0.052 0.000 2.422 38 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 38 L C -1.496 175.315 176.870 -0.099 0.000 0.984 38 L CA 0.086 54.860 54.840 -0.109 0.000 0.819 38 L CB 2.608 44.450 42.059 -0.362 0.000 1.330 38 L HN 0.614 nan 8.230 nan 0.000 0.410 39 T N 5.481 119.964 114.554 -0.119 0.000 2.985 39 T HA 0.645 4.995 4.350 -0.000 0.000 0.315 39 T C -1.501 173.167 174.700 -0.054 0.000 1.001 39 T CA -0.167 61.895 62.100 -0.063 0.000 1.016 39 T CB 0.882 69.726 68.868 -0.040 0.000 0.993 39 T HN 0.524 nan 8.240 nan 0.000 0.454 40 L N 2.979 124.177 121.223 -0.042 0.000 2.464 40 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 40 L C -1.096 175.787 176.870 0.022 0.000 0.965 40 L CA -0.459 54.370 54.840 -0.018 0.000 0.833 40 L CB 1.759 43.754 42.059 -0.105 0.000 1.296 40 L HN 0.406 nan 8.230 nan 0.000 0.405 41 D N 4.697 125.142 120.400 0.075 0.000 2.362 41 D HA 0.481 5.121 4.640 -0.000 0.000 0.242 41 D C -0.455 175.893 176.300 0.079 0.000 1.132 41 D CA 0.576 54.637 54.000 0.101 0.000 0.907 41 D CB 1.693 42.576 40.800 0.139 0.000 1.195 41 D HN 0.481 nan 8.370 nan 0.000 0.429 42 I N 1.446 122.094 120.570 0.131 0.000 2.731 42 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 42 I C -0.335 175.944 176.117 0.271 0.000 1.399 42 I CA -0.705 60.732 61.300 0.228 0.000 1.048 42 I CB 2.301 40.445 38.000 0.239 0.000 1.345 42 I HN 0.175 nan 8.210 nan 0.000 0.425 43 N N 6.064 124.960 118.700 0.327 0.000 2.400 43 N HA 0.022 4.762 4.740 -0.000 0.000 0.278 43 N C 0.143 175.725 175.510 0.120 0.000 1.247 43 N CA 0.232 53.363 53.050 0.135 0.000 0.970 43 N CB 0.819 39.310 38.487 0.006 0.000 1.312 43 N HN 0.376 nan 8.380 nan 0.000 0.488 44 V N 3.416 123.389 119.914 0.098 0.000 3.387 44 V HA 0.013 4.133 4.120 -0.000 0.000 0.353 44 V C 1.554 177.656 176.094 0.012 0.000 1.193 44 V CA 0.552 62.886 62.300 0.056 0.000 1.379 44 V CB -0.923 30.928 31.823 0.047 0.000 1.157 44 V HN 0.688 nan 8.190 nan 0.000 0.431 45 E N -0.174 120.027 120.200 0.001 0.000 2.444 45 E HA 0.151 4.501 4.350 -0.000 0.000 0.209 45 E C 1.635 178.221 176.600 -0.025 0.000 0.806 45 E CA 0.034 56.425 56.400 -0.015 0.000 1.240 45 E CB 0.461 30.151 29.700 -0.017 0.000 1.238 45 E HN 0.587 nan 8.360 nan 0.000 0.591 46 L N 0.123 121.321 121.223 -0.043 0.000 2.513 46 L HA 0.313 4.653 4.340 -0.000 0.000 0.222 46 L C 0.271 177.155 176.870 0.024 0.000 1.096 46 L CA 0.088 54.896 54.840 -0.054 0.000 0.857 46 L CB 0.527 42.501 42.059 -0.143 0.000 1.026 46 L HN 0.044 nan 8.230 nan 0.000 0.469 47 F N 1.723 121.583 119.950 -0.151 0.000 3.065 47 F HA 0.505 5.032 4.527 -0.000 0.000 0.383 47 F C -2.790 173.021 175.800 0.018 0.000 1.259 47 F CA -2.383 55.577 58.000 -0.067 0.000 1.217 47 F CB 0.680 39.626 39.000 -0.090 0.000 2.042 47 F HN -0.236 nan 8.300 nan 0.000 0.641 48 P HA 0.256 nan 4.420 nan 0.000 0.269 48 P C -1.195 175.829 177.300 -0.459 0.000 1.217 48 P CA 0.038 62.976 63.100 -0.269 0.000 0.783 48 P CB 1.076 32.672 31.700 -0.175 0.000 0.898 49 V N 0.770 120.541 119.914 -0.238 0.000 2.697 49 V HA 0.596 4.716 4.120 -0.000 0.000 0.300 49 V C -0.303 175.744 176.094 -0.079 0.000 1.115 49 V CA -0.689 61.497 62.300 -0.191 0.000 0.912 49 V CB 1.759 33.520 31.823 -0.102 0.000 1.024 49 V HN 0.704 nan 8.190 nan 0.000 0.431 50 A N 3.212 125.994 122.820 -0.064 0.000 2.322 50 A HA 0.985 5.305 4.320 -0.000 0.000 0.327 50 A C 0.412 177.992 177.584 -0.006 0.000 1.134 50 A CA -0.130 51.890 52.037 -0.028 0.000 0.831 50 A CB 1.404 20.386 19.000 -0.030 0.000 1.288 50 A HN 1.793 nan 8.150 nan 0.000 0.472 51 A N 0.771 123.594 122.820 0.004 0.000 2.587 51 A HA 0.396 4.716 4.320 -0.000 0.000 0.233 51 A C 0.400 177.995 177.584 0.019 0.000 1.049 51 A CA 0.841 52.887 52.037 0.015 0.000 0.754 51 A CB -0.642 18.366 19.000 0.014 0.000 0.977 51 A HN 1.180 nan 8.150 nan 0.000 0.509 52 Q N 0.826 120.644 119.800 0.031 0.000 2.397 52 Q HA -0.137 4.203 4.340 -0.000 0.000 0.339 52 Q C -0.975 175.048 176.000 0.038 0.000 1.314 52 Q CA 1.080 56.905 55.803 0.037 0.000 0.927 52 Q CB -0.857 27.897 28.738 0.028 0.000 1.037 52 Q HN 0.866 nan 8.270 nan 0.000 0.305 53 D N 0.005 120.439 120.400 0.056 0.000 2.596 53 D HA 0.292 4.932 4.640 -0.000 0.000 0.262 53 D C -0.437 175.917 176.300 0.090 0.000 1.210 53 D CA -0.311 53.726 54.000 0.062 0.000 0.873 53 D CB 1.543 42.376 40.800 0.056 0.000 1.408 53 D HN 0.298 nan 8.370 nan 0.000 0.441 54 S N 0.701 116.457 115.700 0.093 0.000 3.158 54 S HA 0.463 4.933 4.470 -0.000 0.000 0.215 54 S C 0.085 174.775 174.600 0.149 0.000 1.359 54 S CA -0.711 57.554 58.200 0.108 0.000 0.974 54 S CB -0.491 62.753 63.200 0.073 0.000 1.336 54 S HN 0.252 nan 8.310 nan 0.000 0.488 55 L N 2.396 123.738 121.223 0.198 0.000 2.371 55 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 55 L C 0.232 177.262 176.870 0.267 0.000 1.124 55 L CA -0.291 54.689 54.840 0.233 0.000 0.816 55 L CB 1.129 43.321 42.059 0.222 0.000 1.129 55 L HN 0.440 nan 8.230 nan 0.000 0.448 56 T N 2.300 116.995 114.554 0.235 0.000 2.788 56 T HA 0.397 4.747 4.350 -0.000 0.000 0.296 56 T C -0.150 174.709 174.700 0.265 0.000 1.009 56 T CA -0.427 61.825 62.100 0.252 0.000 0.949 56 T CB 1.265 70.244 68.868 0.184 0.000 0.946 56 T HN 0.153 nan 8.240 nan 0.000 0.453 57 V N 4.239 124.360 119.914 0.345 0.000 2.481 57 V HA 0.631 4.751 4.120 -0.000 0.000 0.286 57 V C 0.445 176.719 176.094 0.299 0.000 1.042 57 V CA -0.291 62.157 62.300 0.246 0.000 0.928 57 V CB 1.641 33.566 31.823 0.170 0.000 0.986 57 V HN 0.990 nan 8.190 nan 0.000 0.462 58 T N 4.469 119.115 114.554 0.153 0.000 2.804 58 T HA 0.734 5.084 4.350 -0.000 0.000 0.290 58 T C 0.031 174.776 174.700 0.074 0.000 1.099 58 T CA -0.358 61.831 62.100 0.148 0.000 1.011 58 T CB 2.155 71.035 68.868 0.019 0.000 1.291 58 T HN 0.387 nan 8.240 nan 0.000 0.523 59 I N -0.376 120.250 120.570 0.093 0.000 1.951 59 I HA 0.607 4.777 4.170 -0.000 0.000 0.281 59 I C -0.341 175.819 176.117 0.071 0.000 0.388 59 I CA -0.671 60.663 61.300 0.057 0.000 3.305 59 I CB -0.071 37.956 38.000 0.045 0.000 1.543 59 I HN 0.914 nan 8.210 nan 0.000 0.547 60 A N 1.399 124.282 122.820 0.105 0.000 2.436 60 A HA -0.096 4.224 4.320 -0.000 0.000 0.686 60 A C 0.072 177.715 177.584 0.098 0.000 0.139 60 A CA 0.345 52.434 52.037 0.086 0.000 0.026 60 A CB -1.246 17.776 19.000 0.036 0.000 3.974 60 A HN 1.018 nan 8.150 nan 0.000 0.548 61 S N 0.428 116.177 115.700 0.082 0.000 2.468 61 S HA 0.695 5.165 4.470 -0.000 0.000 0.190 61 S C -0.131 174.444 174.600 -0.042 0.000 1.445 61 S CA 0.745 59.005 58.200 0.099 0.000 1.084 61 S CB -0.271 63.017 63.200 0.148 0.000 1.175 61 S HN 2.582 nan 8.310 nan 0.000 0.484 62 S N 1.550 117.083 115.700 -0.277 0.000 2.724 62 S HA 0.005 4.475 4.470 -0.000 0.000 0.189 62 S C -0.479 173.887 174.600 -0.389 0.000 0.650 62 S CA -0.827 57.169 58.200 -0.339 0.000 0.769 62 S CB -1.541 61.580 63.200 -0.132 0.000 1.348 62 S HN 0.543 nan 8.310 nan 0.000 0.498 63 L N 2.837 123.680 121.223 -0.633 0.000 2.930 63 L HA 0.230 4.570 4.340 -0.000 0.000 0.250 63 L C 1.350 178.095 176.870 -0.207 0.000 1.320 63 L CA -0.289 54.321 54.840 -0.383 0.000 1.163 63 L CB -0.986 40.829 42.059 -0.407 0.000 1.542 63 L HN 0.598 nan 8.230 nan 0.000 0.428 64 N N 0.225 118.826 118.700 -0.164 0.000 2.517 64 N HA 0.263 5.003 4.740 -0.000 0.000 0.202 64 N C 0.741 176.218 175.510 -0.056 0.000 1.042 64 N CA 0.071 53.066 53.050 -0.090 0.000 0.952 64 N CB 0.504 38.947 38.487 -0.073 0.000 1.211 64 N HN 0.088 nan 8.380 nan 0.000 0.458 77 R N 1.130 121.694 120.500 0.106 0.000 1.098 77 R HA -0.108 4.232 4.340 -0.000 0.000 0.420 77 R C 0.381 176.762 176.300 0.134 0.000 1.363 77 R CA 0.568 56.727 56.100 0.099 0.000 1.363 77 R CB -0.850 29.498 30.300 0.081 0.000 3.756 77 R HN 0.770 nan 8.270 nan 0.000 0.493 78 S N 1.585 117.358 115.700 0.121 0.000 2.542 78 S HA -0.018 4.451 4.470 -0.000 0.000 0.287 78 S C 0.035 174.766 174.600 0.219 0.000 1.315 78 S CA -0.020 58.277 58.200 0.162 0.000 1.037 78 S CB 0.475 63.746 63.200 0.118 0.000 0.822 78 S HN 0.529 nan 8.310 nan 0.000 0.513 79 W N 3.255 124.594 121.300 0.065 0.000 2.331 79 W HA 0.462 5.122 4.660 -0.000 0.000 0.306 79 W C 0.036 176.589 176.519 0.057 0.000 1.162 79 W CA -0.994 56.397 57.345 0.076 0.000 1.232 79 W CB 0.577 30.093 29.460 0.092 0.000 1.235 79 W HN 0.633 nan 8.180 nan 0.000 0.479 80 R N 6.643 126.782 120.500 -0.602 0.000 2.457 80 R HA 0.314 4.654 4.340 -0.000 0.000 0.284 80 R C -1.626 173.982 176.300 -1.152 0.000 1.024 80 R CA -1.331 54.360 56.100 -0.681 0.000 1.025 80 R CB 0.733 30.834 30.300 -0.332 0.000 1.063 80 R HN 0.364 nan 8.270 nan 0.000 0.493 81 P HA -0.014 nan 4.420 nan 0.000 0.273 81 P C -1.630 175.485 177.300 -0.308 0.000 1.372 81 P CA -0.089 62.642 63.100 -0.614 0.000 0.736 81 P CB -0.406 31.101 31.700 -0.322 0.000 1.539 82 P HA 0.018 nan 4.420 nan 0.000 0.200 82 P C 0.484 177.735 177.300 -0.081 0.000 1.072 82 P CA 0.664 63.716 63.100 -0.081 0.000 0.721 82 P CB -0.179 31.500 31.700 -0.035 0.000 0.730 83 Q N -1.578 118.189 119.800 -0.056 0.000 2.451 83 Q HA -0.272 4.068 4.340 -0.000 0.000 0.176 83 Q C 1.558 177.537 176.000 -0.035 0.000 2.730 83 Q CA 1.567 57.342 55.803 -0.047 0.000 0.574 83 Q CB -2.470 26.232 28.738 -0.062 0.000 0.548 83 Q HN 0.491 nan 8.270 nan 0.000 0.607 84 A N 0.989 123.785 122.820 -0.040 0.000 2.265 84 A HA 0.161 4.481 4.320 -0.000 0.000 0.203 84 A C 1.781 179.358 177.584 -0.011 0.000 1.285 84 A CA 1.351 53.373 52.037 -0.025 0.000 0.839 84 A CB -0.915 18.069 19.000 -0.025 0.000 0.758 84 A HN 0.631 nan 8.150 nan 0.000 0.502 85 G N -0.753 108.041 108.800 -0.010 0.000 2.485 85 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.221 85 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.221 85 G C 1.028 175.927 174.900 -0.002 0.000 1.115 85 G CA 1.185 46.283 45.100 -0.002 0.000 0.751 85 G HN 0.506 nan 8.290 nan 0.000 0.567 86 D N -1.255 119.141 120.400 -0.006 0.000 2.540 86 D HA 0.182 4.822 4.640 -0.000 0.000 0.229 86 D C 1.079 177.374 176.300 -0.008 0.000 1.250 86 D CA -0.250 53.747 54.000 -0.005 0.000 0.817 86 D CB 0.750 41.546 40.800 -0.006 0.000 1.060 86 D HN 0.194 nan 8.370 nan 0.000 0.508 87 R N -0.012 120.482 120.500 -0.010 0.000 2.602 87 R HA 0.390 4.730 4.340 -0.000 0.000 0.237 87 R C 0.638 176.932 176.300 -0.008 0.000 1.219 87 R CA -0.543 55.549 56.100 -0.013 0.000 1.121 87 R CB 0.811 31.098 30.300 -0.021 0.000 1.408 87 R HN -0.025 nan 8.270 nan 0.000 0.559 88 S N 0.239 115.932 115.700 -0.012 0.000 2.559 88 S HA 0.082 4.552 4.470 -0.000 0.000 0.282 88 S C 0.041 174.639 174.600 -0.003 0.000 1.336 88 S CA -0.077 58.117 58.200 -0.010 0.000 1.037 88 S CB 0.159 63.347 63.200 -0.020 0.000 0.853 88 S HN 0.419 nan 8.310 nan 0.000 0.523 89 L N 0.850 122.076 121.223 0.005 0.000 2.409 89 L HA 0.341 4.681 4.340 -0.000 0.000 0.262 89 L C 0.581 177.474 176.870 0.039 0.000 1.346 89 L CA -0.472 54.382 54.840 0.022 0.000 0.848 89 L CB 0.541 42.619 42.059 0.031 0.000 1.006 89 L HN 0.904 nan 8.230 nan 0.000 0.505 90 A N 0.066 122.898 122.820 0.021 0.000 2.215 90 A HA -0.058 4.262 4.320 -0.000 0.000 0.208 90 A C 1.260 178.919 177.584 0.125 0.000 1.296 90 A CA 0.716 52.784 52.037 0.051 0.000 0.918 90 A CB -0.533 18.450 19.000 -0.028 0.000 0.806 90 A HN 0.722 nan 8.150 nan 0.000 0.490 91 D N -0.654 119.827 120.400 0.134 0.000 2.434 91 D HA -0.036 4.604 4.640 -0.000 0.000 0.232 91 D C -0.459 176.007 176.300 0.276 0.000 1.166 91 D CA -0.210 53.907 54.000 0.194 0.000 0.830 91 D CB -0.249 40.624 40.800 0.121 0.000 0.960 91 D HN 0.210 nan 8.370 nan 0.000 0.497 92 D N 0.475 121.059 120.400 0.306 0.000 2.413 92 D HA -0.043 4.597 4.640 -0.000 0.000 0.262 92 D C -0.335 175.887 176.300 -0.130 0.000 1.254 92 D CA 0.530 54.557 54.000 0.045 0.000 0.942 92 D CB -0.070 40.667 40.800 -0.106 0.000 0.937 92 D HN 0.402 nan 8.370 nan 0.000 0.508 93 Y N -0.888 119.418 120.300 0.010 0.000 3.013 93 Y HA 0.280 4.830 4.550 -0.000 0.000 0.310 93 Y C 1.177 177.077 175.900 0.001 0.000 1.450 93 Y CA -1.215 56.886 58.100 0.002 0.000 1.091 93 Y CB 0.696 39.145 38.460 -0.018 0.000 1.373 93 Y HN -0.298 nan 8.280 nan 0.000 0.590 94 D N -1.252 119.241 120.400 0.155 0.000 2.500 94 D HA 0.075 4.715 4.640 -0.000 0.000 0.217 94 D C -1.152 175.100 176.300 -0.079 0.000 1.159 94 D CA 0.540 54.576 54.000 0.059 0.000 0.828 94 D CB 1.128 42.017 40.800 0.148 0.000 1.039 94 D HN 0.447 nan 8.370 nan 0.000 0.512 95 Y N 1.088 121.205 120.300 -0.306 0.000 2.323 95 Y HA 0.331 4.881 4.550 -0.000 0.000 0.322 95 Y C -1.854 173.884 175.900 -0.270 0.000 1.133 95 Y CA -0.742 57.127 58.100 -0.385 0.000 1.093 95 Y CB 1.431 39.402 38.460 -0.814 0.000 1.203 95 Y HN -0.376 nan 8.280 nan 0.000 0.427 96 V N 7.248 127.302 119.914 0.234 0.000 2.447 96 V HA 0.433 4.553 4.120 -0.000 0.000 0.292 96 V C -0.204 175.943 176.094 0.088 0.000 1.021 96 V CA -0.483 61.860 62.300 0.072 0.000 0.850 96 V CB 1.352 33.214 31.823 0.064 0.000 1.005 96 V HN 0.844 nan 8.190 nan 0.000 0.426 97 M N 3.473 123.018 119.600 -0.091 0.000 2.823 97 M HA 0.682 5.162 4.480 -0.000 0.000 0.282 97 M C -1.190 175.140 176.300 0.050 0.000 1.177 97 M CA -0.884 54.333 55.300 -0.138 0.000 0.871 97 M CB 2.055 34.230 32.600 -0.708 0.000 1.595 97 M HN 0.642 nan 8.290 nan 0.000 0.524 98 Y N -0.104 120.244 120.300 0.080 0.000 2.348 98 Y HA 0.614 5.163 4.550 -0.000 0.000 0.321 98 Y C -1.157 174.939 175.900 0.326 0.000 1.163 98 Y CA -0.994 57.143 58.100 0.062 0.000 1.070 98 Y CB 1.029 39.230 38.460 -0.431 0.000 1.250 98 Y HN 0.707 nan 8.280 nan 0.000 0.425 99 G N 2.374 111.400 108.800 0.377 0.000 2.947 99 G HA2 0.655 4.615 3.960 -0.000 0.000 0.293 99 G HA3 0.655 4.615 3.960 -0.000 0.000 0.293 99 G C -1.370 173.366 174.900 -0.275 0.000 1.243 99 G CA -0.703 44.212 45.100 -0.309 0.000 0.802 99 G HN 0.530 nan 8.290 nan 0.000 0.560 100 T N -0.377 113.956 114.554 -0.369 0.000 2.916 100 T HA 0.729 5.079 4.350 -0.000 0.000 0.292 100 T C -0.511 173.919 174.700 -0.450 0.000 1.064 100 T CA 0.022 61.955 62.100 -0.279 0.000 1.011 100 T CB 1.787 70.533 68.868 -0.203 0.000 1.152 100 T HN 1.132 nan 8.240 nan 0.000 0.510 101 A N 0.681 123.182 122.820 -0.532 0.000 2.318 101 A HA 0.691 5.011 4.320 -0.000 0.000 0.324 101 A C 0.075 177.586 177.584 -0.122 0.000 1.170 101 A CA -0.853 50.747 52.037 -0.728 0.000 0.810 101 A CB 0.404 18.643 19.000 -1.268 0.000 1.198 101 A HN 1.037 nan 8.150 nan 0.000 0.484 102 Y N 1.512 121.681 120.300 -0.218 0.000 2.314 102 Y HA 0.442 4.992 4.550 -0.000 0.000 0.294 102 Y C 0.919 176.834 175.900 0.024 0.000 1.139 102 Y CA 0.099 58.142 58.100 -0.095 0.000 1.162 102 Y CB 0.100 38.484 38.460 -0.126 0.000 1.121 102 Y HN 0.464 nan 8.280 nan 0.000 0.529 103 K N 0.221 120.531 120.400 -0.150 0.000 2.328 103 K HA 0.387 4.707 4.320 -0.000 0.000 0.246 103 K C -2.110 174.575 176.600 0.141 0.000 0.955 103 K CA -0.985 55.333 56.287 0.052 0.000 0.817 103 K CB 1.412 33.866 32.500 -0.076 0.000 1.208 103 K HN 0.023 nan 8.250 nan 0.000 0.432 104 F N 2.359 122.303 119.950 -0.011 0.000 2.366 104 F HA 0.241 4.768 4.527 -0.000 0.000 0.357 104 F C 0.336 176.149 175.800 0.022 0.000 1.107 104 F CA -0.629 57.372 58.000 0.001 0.000 1.208 104 F CB 0.928 39.919 39.000 -0.016 0.000 1.464 104 F HN 0.513 nan 8.300 nan 0.000 0.501 105 E N 1.606 121.901 120.200 0.158 0.000 2.373 105 E HA 0.118 4.468 4.350 -0.000 0.000 0.263 105 E C -0.444 176.201 176.600 0.074 0.000 1.073 105 E CA -0.220 56.259 56.400 0.131 0.000 0.894 105 E CB 0.775 30.597 29.700 0.203 0.000 1.008 105 E HN 0.445 nan 8.360 nan 0.000 0.420 106 E N 3.088 123.326 120.200 0.063 0.000 2.103 106 E HA 0.155 4.505 4.350 -0.000 0.000 0.254 106 E C -0.841 175.776 176.600 0.028 0.000 0.940 106 E CA -0.411 56.013 56.400 0.040 0.000 0.771 106 E CB 1.185 30.910 29.700 0.042 0.000 1.153 106 E HN 0.307 nan 8.360 nan 0.000 0.428 107 V N 3.864 123.785 119.914 0.012 0.000 1.909 107 V HA -0.067 4.053 4.120 -0.000 0.000 0.253 107 V C 0.316 176.416 176.094 0.010 0.000 1.734 107 V CA 0.120 62.425 62.300 0.008 0.000 1.661 107 V CB -2.093 29.723 31.823 -0.012 0.000 1.552 107 V HN 0.855 nan 8.190 nan 0.000 0.506 108 S N 1.437 117.146 115.700 0.016 0.000 3.639 108 S HA -0.259 4.211 4.470 -0.000 0.000 0.692 108 S C 0.472 175.081 174.600 0.015 0.000 2.071 108 S CA 0.746 58.955 58.200 0.015 0.000 2.168 108 S CB -0.588 62.621 63.200 0.014 0.000 0.330 108 S HN 0.897 nan 8.310 nan 0.000 1.393 109 K N 0.345 120.754 120.400 0.016 0.000 2.020 109 K HA -0.276 4.043 4.320 -0.000 0.000 0.142 109 K C -0.086 176.526 176.600 0.020 0.000 1.458 109 K CA 1.906 58.203 56.287 0.017 0.000 0.544 109 K CB -1.483 31.028 32.500 0.017 0.000 0.566 109 K HN 1.123 nan 8.250 nan 0.000 0.927 110 D N 1.565 121.978 120.400 0.022 0.000 3.088 110 D HA 0.275 4.915 4.640 -0.000 0.000 0.310 110 D C -0.586 175.727 176.300 0.022 0.000 1.351 110 D CA 0.020 54.035 54.000 0.026 0.000 0.921 110 D CB -0.217 40.603 40.800 0.033 0.000 1.045 110 D HN 0.248 nan 8.370 nan 0.000 0.504 111 L N 1.081 122.311 121.223 0.012 0.000 2.377 111 L HA 0.465 4.805 4.340 -0.000 0.000 0.270 111 L C -0.338 176.523 176.870 -0.015 0.000 0.991 111 L CA -0.623 54.214 54.840 -0.004 0.000 0.851 111 L CB 1.939 43.996 42.059 -0.004 0.000 1.218 111 L HN 0.017 nan 8.230 nan 0.000 0.420 112 I N 2.913 123.463 120.570 -0.032 0.000 2.354 112 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 112 I C 0.069 176.120 176.117 -0.110 0.000 0.989 112 I CA -0.371 60.907 61.300 -0.037 0.000 1.188 112 I CB 1.960 39.962 38.000 0.004 0.000 1.342 112 I HN 0.599 nan 8.210 nan 0.000 0.457 113 A N 6.525 129.261 122.820 -0.140 0.000 2.371 113 A HA 0.808 5.128 4.320 -0.000 0.000 0.311 113 A C -0.760 176.614 177.584 -0.351 0.000 1.068 113 A CA -0.555 51.326 52.037 -0.261 0.000 0.744 113 A CB 1.670 20.502 19.000 -0.281 0.000 1.239 113 A HN 0.535 nan 8.150 nan 0.000 0.435 114 V N -0.242 119.393 119.914 -0.465 0.000 2.628 114 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 114 V C -1.107 174.716 176.094 -0.451 0.000 1.045 114 V CA -0.944 61.033 62.300 -0.537 0.000 0.905 114 V CB 0.920 32.276 31.823 -0.779 0.000 0.997 114 V HN 0.697 nan 8.190 nan 0.000 0.436 115 Y N 2.709 122.737 120.300 -0.453 0.000 2.387 115 Y HA 0.777 5.327 4.550 -0.000 0.000 0.330 115 Y C -0.409 175.235 175.900 -0.427 0.000 1.133 115 Y CA -0.478 57.340 58.100 -0.471 0.000 1.152 115 Y CB 1.625 39.552 38.460 -0.887 0.000 1.215 115 Y HN 0.694 nan 8.280 nan 0.000 0.466 116 Y N -0.120 120.072 120.300 -0.179 0.000 2.576 116 Y HA 0.589 5.139 4.550 -0.000 0.000 0.346 116 Y C -0.431 175.457 175.900 -0.019 0.000 1.018 116 Y CA -1.107 56.901 58.100 -0.154 0.000 1.050 116 Y CB 2.565 40.872 38.460 -0.255 0.000 1.280 116 Y HN 0.471 nan 8.280 nan 0.000 0.474 117 S N 1.892 117.476 115.700 -0.193 0.000 2.668 117 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 117 S C -1.870 172.375 174.600 -0.591 0.000 1.170 117 S CA -0.526 57.528 58.200 -0.244 0.000 0.994 117 S CB -0.004 63.099 63.200 -0.163 0.000 1.051 117 S HN 0.417 nan 8.310 nan 0.000 0.484 118 F N 3.334 123.299 119.950 0.025 0.000 2.318 118 F HA 0.433 4.960 4.527 -0.000 0.000 0.356 118 F C 1.500 177.254 175.800 -0.077 0.000 1.109 118 F CA -0.342 57.636 58.000 -0.037 0.000 1.234 118 F CB 0.736 39.735 39.000 -0.002 0.000 1.545 118 F HN 0.896 nan 8.300 nan 0.000 0.534 119 G N 1.313 110.067 108.800 -0.077 0.000 2.421 119 G HA2 0.020 3.980 3.960 -0.000 0.000 0.300 119 G HA3 0.020 3.980 3.960 -0.000 0.000 0.300 119 G C 1.094 175.965 174.900 -0.048 0.000 0.974 119 G CA 0.732 45.779 45.100 -0.090 0.000 1.062 119 G HN 1.498 nan 8.290 nan 0.000 0.514 120 G N -1.883 106.892 108.800 -0.041 0.000 2.284 120 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.201 120 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.201 120 G C 0.264 175.192 174.900 0.046 0.000 0.998 120 G CA -0.041 45.048 45.100 -0.018 0.000 0.651 120 G HN 1.162 nan 8.290 nan 0.000 0.489 121 L N 2.447 123.744 121.223 0.124 0.000 2.276 121 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 121 L C 0.751 177.788 176.870 0.280 0.000 1.024 121 L CA -0.727 54.236 54.840 0.205 0.000 0.826 121 L CB 1.202 43.410 42.059 0.249 0.000 1.211 121 L HN 0.059 nan 8.230 nan 0.000 0.422 122 L N 3.607 124.960 121.223 0.216 0.000 2.479 122 L HA 0.602 4.942 4.340 -0.000 0.000 0.249 122 L C 0.007 177.028 176.870 0.252 0.000 1.178 122 L CA -0.324 54.661 54.840 0.241 0.000 0.811 122 L CB 1.273 43.474 42.059 0.237 0.000 1.187 122 L HN 0.634 nan 8.230 nan 0.000 0.480 123 M N 0.914 120.652 119.600 0.230 0.000 2.562 123 M HA 0.410 4.890 4.480 -0.000 0.000 0.281 123 M C -1.912 174.395 176.300 0.012 0.000 1.195 123 M CA -0.580 54.796 55.300 0.127 0.000 0.888 123 M CB 2.680 35.386 32.600 0.176 0.000 1.731 123 M HN 0.611 nan 8.290 nan 0.000 0.493 124 R N 3.127 123.548 120.500 -0.132 0.000 2.564 124 R HA 0.741 5.081 4.340 -0.000 0.000 0.284 124 R C -2.447 173.664 176.300 -0.315 0.000 1.031 124 R CA -0.633 55.262 56.100 -0.342 0.000 0.904 124 R CB 2.134 32.210 30.300 -0.374 0.000 1.199 124 R HN 0.693 nan 8.270 nan 0.000 0.443 125 L N 2.190 123.188 121.223 -0.376 0.000 2.354 125 L HA 0.557 4.897 4.340 -0.000 0.000 0.269 125 L C -1.117 175.585 176.870 -0.281 0.000 1.005 125 L CA -0.283 54.370 54.840 -0.313 0.000 0.819 125 L CB 2.119 43.936 42.059 -0.403 0.000 1.311 125 L HN 0.733 nan 8.230 nan 0.000 0.423 126 E N 1.656 121.752 120.200 -0.174 0.000 2.275 126 E HA 0.690 5.040 4.350 -0.000 0.000 0.270 126 E C -0.677 175.871 176.600 -0.088 0.000 0.882 126 E CA 0.006 56.323 56.400 -0.138 0.000 0.758 126 E CB 1.922 31.563 29.700 -0.098 0.000 1.195 126 E HN 0.819 nan 8.360 nan 0.000 0.419 127 G N 2.534 111.268 108.800 -0.110 0.000 2.570 127 G HA2 0.027 3.987 3.960 -0.000 0.000 0.072 127 G HA3 0.027 3.987 3.960 -0.000 0.000 0.072 127 G C -0.282 174.552 174.900 -0.110 0.000 1.030 127 G CA 0.298 45.340 45.100 -0.095 0.000 1.277 127 G HN 0.512 nan 8.290 nan 0.000 0.559 128 N N -1.440 117.126 118.700 -0.223 0.000 2.180 128 N HA -0.063 4.677 4.740 -0.000 0.000 0.221 128 N C 0.394 175.880 175.510 -0.040 0.000 1.456 128 N CA 0.765 53.756 53.050 -0.098 0.000 1.302 128 N CB -0.114 38.384 38.487 0.020 0.000 1.068 128 N HN 0.611 nan 8.380 nan 0.000 0.681 129 Y N 0.574 120.920 120.300 0.076 0.000 2.555 129 Y HA 0.551 5.101 4.550 -0.000 0.000 0.259 129 Y C 0.418 176.378 175.900 0.099 0.000 1.179 129 Y CA -0.472 57.675 58.100 0.078 0.000 1.230 129 Y CB -0.091 38.410 38.460 0.069 0.000 1.146 129 Y HN -0.134 nan 8.280 nan 0.000 0.526 130 R N 0.621 121.125 120.500 0.007 0.000 3.351 130 R HA 0.219 4.559 4.340 -0.000 0.000 0.296 130 R C 0.577 176.940 176.300 0.106 0.000 1.427 130 R CA -0.153 56.010 56.100 0.105 0.000 1.257 130 R CB -0.877 29.455 30.300 0.054 0.000 1.378 130 R HN 0.285 nan 8.270 nan 0.000 0.610 131 N N 0.549 119.315 118.700 0.110 0.000 2.166 131 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 131 N C 0.693 176.261 175.510 0.097 0.000 1.019 131 N CA 1.250 54.358 53.050 0.097 0.000 0.856 131 N CB 0.233 38.772 38.487 0.087 0.000 0.993 131 N HN 0.337 nan 8.380 nan 0.000 0.426 132 L N 0.061 121.346 121.223 0.104 0.000 3.014 132 L HA 0.252 4.592 4.340 -0.000 0.000 0.263 132 L C 0.921 177.855 176.870 0.106 0.000 1.207 132 L CA -0.145 54.750 54.840 0.092 0.000 1.017 132 L CB 0.265 42.370 42.059 0.076 0.000 1.360 132 L HN -0.023 nan 8.230 nan 0.000 0.560 133 N N -0.609 118.169 118.700 0.131 0.000 2.684 133 N HA 0.063 4.803 4.740 -0.000 0.000 0.220 133 N C 0.537 176.140 175.510 0.154 0.000 1.037 133 N CA 0.218 53.356 53.050 0.147 0.000 0.975 133 N CB 0.387 38.987 38.487 0.189 0.000 1.426 133 N HN 0.101 nan 8.380 nan 0.000 0.450 134 N N 2.983 121.779 118.700 0.161 0.000 2.406 134 N HA 0.112 4.852 4.740 -0.000 0.000 0.269 134 N C 0.254 175.921 175.510 0.261 0.000 1.210 134 N CA 0.088 53.250 53.050 0.187 0.000 0.966 134 N CB 0.210 38.776 38.487 0.132 0.000 1.293 134 N HN 0.202 nan 8.380 nan 0.000 0.491 135 L N 2.298 123.656 121.223 0.225 0.000 2.332 135 L HA -0.027 4.313 4.340 -0.000 0.000 0.219 135 L C 1.613 178.657 176.870 0.290 0.000 1.199 135 L CA 0.496 55.451 54.840 0.191 0.000 0.830 135 L CB 0.302 42.450 42.059 0.150 0.000 1.192 135 L HN 0.387 nan 8.230 nan 0.000 0.571 136 K N -1.095 119.384 120.400 0.133 0.000 2.438 136 K HA 0.181 4.501 4.320 -0.000 0.000 0.206 136 K C 0.100 176.745 176.600 0.075 0.000 1.081 136 K CA -0.151 56.170 56.287 0.058 0.000 1.053 136 K CB 0.796 33.077 32.500 -0.366 0.000 0.908 136 K HN 0.472 nan 8.250 nan 0.000 0.556 137 Q N 1.292 121.145 119.800 0.087 0.000 2.526 137 Q HA -0.015 4.325 4.340 -0.000 0.000 0.207 137 Q C 1.071 177.122 176.000 0.085 0.000 1.078 137 Q CA 0.203 56.050 55.803 0.075 0.000 1.041 137 Q CB 0.679 29.470 28.738 0.088 0.000 1.228 137 Q HN 0.171 nan 8.270 nan 0.000 0.603 138 E N 0.932 121.181 120.200 0.082 0.000 2.006 138 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 138 E C -0.238 176.494 176.600 0.221 0.000 0.993 138 E CA 0.262 56.712 56.400 0.083 0.000 0.808 138 E CB 0.081 29.822 29.700 0.068 0.000 0.764 138 E HN 0.466 nan 8.360 nan 0.000 0.449 139 N N 0.764 119.634 118.700 0.284 0.000 2.138 139 N HA -0.040 4.700 4.740 -0.000 0.000 0.271 139 N C -0.766 174.946 175.510 0.337 0.000 1.272 139 N CA 1.387 54.639 53.050 0.336 0.000 0.819 139 N CB 0.937 39.562 38.487 0.229 0.000 1.052 139 N HN 0.382 nan 8.380 nan 0.000 0.479 140 A N 2.909 125.953 122.820 0.374 0.000 1.794 140 A HA 0.146 4.466 4.320 -0.000 0.000 0.248 140 A C -1.374 176.469 177.584 0.431 0.000 1.467 140 A CA -0.728 51.565 52.037 0.428 0.000 1.390 140 A CB -0.712 18.660 19.000 0.619 0.000 1.000 140 A HN 0.431 nan 8.150 nan 0.000 0.703 141 Y N 0.156 120.513 120.300 0.095 0.000 2.411 141 Y HA 0.526 5.076 4.550 -0.000 0.000 0.333 141 Y C 0.475 176.390 175.900 0.026 0.000 1.186 141 Y CA -0.135 58.003 58.100 0.063 0.000 1.381 141 Y CB 0.788 39.193 38.460 -0.090 0.000 1.273 141 Y HN 0.627 nan 8.280 nan 0.000 0.546 142 L N 3.697 124.970 121.223 0.082 0.000 2.334 142 L HA 0.744 5.084 4.340 -0.000 0.000 0.273 142 L C -1.542 175.182 176.870 -0.244 0.000 1.013 142 L CA -0.659 54.098 54.840 -0.139 0.000 0.816 142 L CB 1.331 43.174 42.059 -0.360 0.000 1.278 142 L HN 0.482 nan 8.230 nan 0.000 0.431 143 L N 4.712 125.747 121.223 -0.313 0.000 2.393 143 L HA 0.679 5.019 4.340 -0.000 0.000 0.260 143 L C -0.959 175.736 176.870 -0.292 0.000 1.002 143 L CA -0.304 54.278 54.840 -0.430 0.000 0.818 143 L CB 1.978 43.472 42.059 -0.943 0.000 1.369 143 L HN 0.403 nan 8.230 nan 0.000 0.412 144 I N 1.237 121.704 120.570 -0.171 0.000 2.752 144 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 144 I C -1.022 175.163 176.117 0.114 0.000 1.219 144 I CA -0.668 60.596 61.300 -0.059 0.000 1.030 144 I CB 2.560 40.359 38.000 -0.335 0.000 1.259 144 I HN 0.720 nan 8.210 nan 0.000 0.423 145 R N 4.558 125.179 120.500 0.202 0.000 2.698 145 R HA 0.897 5.237 4.340 -0.000 0.000 0.275 145 R C -0.854 175.563 176.300 0.194 0.000 1.001 145 R CA -0.851 55.354 56.100 0.175 0.000 0.896 145 R CB 2.268 32.601 30.300 0.055 0.000 1.218 145 R HN 0.684 nan 8.270 nan 0.000 0.462 146 R N 0.000 120.621 120.500 0.201 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.208 56.100 0.180 0.000 0.921 146 R CB 0.000 30.368 30.300 0.113 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535