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 1wcm_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX 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 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 N N 1.113 119.816 118.700 0.005 0.000 3.369 3 N HA 0.704 5.444 4.740 0.000 0.000 0.362 3 N C -0.854 174.668 175.510 0.019 0.000 1.523 3 N CA -0.213 52.847 53.050 0.017 0.000 0.684 3 N CB 1.498 40.005 38.487 0.033 0.000 1.796 3 N HN 0.296 nan 8.380 nan 0.000 0.641 4 T N 0.440 115.018 114.554 0.040 0.000 2.901 4 T HA 0.571 4.921 4.350 0.000 0.000 0.293 4 T C 0.517 175.272 174.700 0.091 0.000 1.084 4 T CA -0.435 61.699 62.100 0.056 0.000 1.008 4 T CB 1.598 70.499 68.868 0.056 0.000 1.170 4 T HN 0.270 nan 8.240 nan 0.000 0.509 5 L N 0.509 121.812 121.223 0.133 0.000 3.259 5 L HA 0.569 4.909 4.340 0.000 0.000 0.292 5 L C -0.909 176.154 176.870 0.322 0.000 1.219 5 L CA -0.031 54.920 54.840 0.186 0.000 1.035 5 L CB 0.559 42.719 42.059 0.169 0.000 1.424 5 L HN 0.528 nan 8.230 nan 0.000 0.603 6 F N -0.226 119.774 119.950 0.082 0.000 2.740 6 F HA 0.465 4.992 4.527 0.000 0.000 0.312 6 F C -2.109 173.757 175.800 0.109 0.000 1.121 6 F CA -0.917 57.150 58.000 0.111 0.000 0.977 6 F CB 1.414 40.470 39.000 0.094 0.000 1.265 6 F HN -0.237 nan 8.300 nan 0.000 0.443 7 D N 3.745 123.714 120.400 -0.718 0.000 2.947 7 D HA 0.466 5.106 4.640 0.000 0.000 0.224 7 D C -1.829 174.133 176.300 -0.564 0.000 1.230 7 D CA 0.220 53.973 54.000 -0.412 0.000 0.871 7 D CB 2.502 43.184 40.800 -0.198 0.000 1.671 7 D HN 0.715 nan 8.370 nan 0.000 0.507 8 D N 1.523 121.789 120.400 -0.223 0.000 2.940 8 D HA 0.275 4.915 4.640 0.000 0.000 0.304 8 D C -1.289 175.002 176.300 -0.015 0.000 1.255 8 D CA -0.339 53.538 54.000 -0.204 0.000 0.734 8 D CB 1.172 41.755 40.800 -0.362 0.000 1.261 8 D HN 0.324 nan 8.370 nan 0.000 0.436 9 I N 1.093 121.537 120.570 -0.210 0.000 2.730 9 I HA 0.513 4.683 4.170 0.000 0.000 0.298 9 I C -0.933 175.056 176.117 -0.213 0.000 1.089 9 I CA -0.635 60.664 61.300 -0.001 0.000 1.041 9 I CB 1.796 39.792 38.000 -0.005 0.000 1.235 9 I HN 0.214 nan 8.210 nan 0.000 0.423 10 F N 1.943 121.930 119.950 0.063 0.000 2.640 10 F HA 0.575 5.102 4.527 0.000 0.000 0.324 10 F C -0.212 175.619 175.800 0.052 0.000 1.077 10 F CA -0.852 57.183 58.000 0.059 0.000 0.965 10 F CB 1.484 40.523 39.000 0.065 0.000 1.351 10 F HN 0.293 nan 8.300 nan 0.000 0.487 11 Q N 0.875 120.823 119.800 0.248 0.000 2.321 11 Q HA 0.591 4.931 4.340 0.000 0.000 0.270 11 Q C -1.693 174.386 176.000 0.132 0.000 1.032 11 Q CA -0.765 55.128 55.803 0.149 0.000 0.784 11 Q CB 2.106 30.899 28.738 0.092 0.000 1.264 11 Q HN 0.560 nan 8.270 nan 0.000 0.448 12 V N 3.930 123.906 119.914 0.104 0.000 2.409 12 V HA -0.043 4.077 4.120 0.000 0.000 0.270 12 V C 1.390 177.520 176.094 0.061 0.000 1.019 12 V CA 1.005 63.352 62.300 0.078 0.000 1.066 12 V CB 0.304 32.167 31.823 0.066 0.000 1.021 12 V HN 0.972 nan 8.190 nan 0.000 0.476 13 S N 2.958 118.692 115.700 0.057 0.000 2.428 13 S HA 0.027 4.497 4.470 0.000 0.000 0.230 13 S C 0.542 175.164 174.600 0.036 0.000 1.014 13 S CA 0.745 58.972 58.200 0.045 0.000 0.957 13 S CB 0.195 63.421 63.200 0.044 0.000 0.784 13 S HN 0.865 nan 8.310 nan 0.000 0.499 14 E N -1.032 119.190 120.200 0.037 0.000 2.419 14 E HA 0.423 4.773 4.350 0.000 0.000 0.285 14 E C -2.224 174.397 176.600 0.035 0.000 1.079 14 E CA -0.598 55.821 56.400 0.032 0.000 0.864 14 E CB 1.687 31.403 29.700 0.027 0.000 1.216 14 E HN 0.060 nan 8.360 nan 0.000 0.428 15 V N 2.513 122.447 119.914 0.034 0.000 2.513 15 V HA 0.428 4.548 4.120 0.000 0.000 0.299 15 V C -0.835 175.282 176.094 0.038 0.000 1.035 15 V CA -0.424 61.900 62.300 0.040 0.000 0.889 15 V CB 1.795 33.640 31.823 0.037 0.000 0.988 15 V HN 0.676 nan 8.190 nan 0.000 0.440 16 D N 5.739 126.167 120.400 0.047 0.000 2.549 16 D HA 0.523 5.163 4.640 0.000 0.000 0.251 16 D C -2.776 173.558 176.300 0.057 0.000 1.153 16 D CA -1.547 52.478 54.000 0.042 0.000 0.861 16 D CB 2.712 43.532 40.800 0.034 0.000 1.207 16 D HN 0.311 nan 8.370 nan 0.000 0.543 17 P HA 0.320 nan 4.420 nan 0.000 0.241 17 P C -0.033 177.273 177.300 0.010 0.000 1.696 17 P CA -0.578 62.559 63.100 0.061 0.000 1.175 17 P CB 1.063 32.798 31.700 0.057 0.000 1.551 18 G N 3.788 112.557 108.800 -0.051 0.000 3.506 18 G HA2 0.115 4.075 3.960 0.000 0.000 0.268 18 G HA3 0.115 4.075 3.960 0.000 0.000 0.268 18 G C 0.536 175.277 174.900 -0.265 0.000 0.959 18 G CA -0.422 44.584 45.100 -0.156 0.000 1.823 18 G HN 0.325 nan 8.290 nan 0.000 0.615 19 R N -0.400 120.033 120.500 -0.111 0.000 3.527 19 R HA -0.162 4.178 4.340 0.000 0.000 0.288 19 R C -1.016 175.323 176.300 0.066 0.000 1.146 19 R CA 0.627 56.690 56.100 -0.062 0.000 0.778 19 R CB -2.609 27.623 30.300 -0.114 0.000 1.289 19 R HN 0.738 nan 8.270 nan 0.000 0.454 20 Y N 0.216 120.524 120.300 0.013 0.000 2.748 20 Y HA 0.178 4.728 4.550 -0.000 0.000 0.359 20 Y C 1.190 177.099 175.900 0.015 0.000 1.030 20 Y CA -1.022 57.087 58.100 0.015 0.000 1.169 20 Y CB 0.744 39.216 38.460 0.021 0.000 1.127 20 Y HN -0.053 nan 8.280 nan 0.000 0.644 21 N N 1.271 120.067 118.700 0.159 0.000 2.242 21 N HA -0.219 4.521 4.740 0.000 0.000 0.193 21 N C 0.906 176.451 175.510 0.058 0.000 1.000 21 N CA 1.633 54.733 53.050 0.084 0.000 0.885 21 N CB 0.127 38.648 38.487 0.056 0.000 0.988 21 N HN 0.562 nan 8.380 nan 0.000 0.444 22 K N -0.433 119.992 120.400 0.041 0.000 2.374 22 K HA 0.279 4.599 4.320 0.000 0.000 0.202 22 K C -0.522 176.085 176.600 0.011 0.000 1.040 22 K CA 0.030 56.323 56.287 0.010 0.000 1.085 22 K CB 1.695 34.183 32.500 -0.021 0.000 0.873 22 K HN -0.135 nan 8.250 nan 0.000 0.539 23 V N 1.021 120.957 119.914 0.037 0.000 2.817 23 V HA 0.224 4.344 4.120 0.000 0.000 0.303 23 V C -1.180 175.003 176.094 0.148 0.000 1.151 23 V CA -0.921 61.414 62.300 0.059 0.000 0.929 23 V CB 2.120 33.928 31.823 -0.025 0.000 1.030 23 V HN 0.133 nan 8.190 nan 0.000 0.427 24 C N 4.122 123.503 119.300 0.136 0.000 2.455 24 C HA 0.658 5.118 4.460 0.000 0.000 0.320 24 C C 0.260 175.327 174.990 0.128 0.000 1.226 24 C CA -0.910 58.191 59.018 0.140 0.000 1.569 24 C CB 1.606 29.407 27.740 0.101 0.000 2.200 24 C HN 0.980 nan 8.230 nan 0.000 0.491 25 R N 2.183 122.756 120.500 0.122 0.000 2.441 25 R HA 0.712 5.052 4.340 0.000 0.000 0.284 25 R C -1.158 175.185 176.300 0.071 0.000 1.070 25 R CA -0.054 56.105 56.100 0.098 0.000 1.047 25 R CB 0.436 30.794 30.300 0.098 0.000 1.016 25 R HN 0.780 nan 8.270 nan 0.000 0.477 26 I N 2.747 123.349 120.570 0.053 0.000 2.608 26 I HA 0.276 4.446 4.170 0.000 0.000 0.295 26 I C -0.723 175.402 176.117 0.013 0.000 1.049 26 I CA -0.744 60.579 61.300 0.038 0.000 1.063 26 I CB 2.374 40.402 38.000 0.046 0.000 1.248 26 I HN 0.669 nan 8.210 nan 0.000 0.424 27 E N 4.783 124.994 120.200 0.019 0.000 2.224 27 E HA 0.740 5.090 4.350 0.000 0.000 0.265 27 E C -1.232 175.388 176.600 0.033 0.000 0.878 27 E CA -0.624 55.784 56.400 0.012 0.000 0.759 27 E CB 2.497 32.209 29.700 0.019 0.000 1.164 27 E HN 0.632 nan 8.360 nan 0.000 0.414 28 A N 1.794 124.639 122.820 0.042 0.000 2.532 28 A HA 0.923 5.243 4.320 0.000 0.000 0.290 28 A C -1.301 176.396 177.584 0.189 0.000 1.143 28 A CA -0.513 51.591 52.037 0.111 0.000 0.728 28 A CB 1.638 20.719 19.000 0.135 0.000 1.317 28 A HN 0.602 nan 8.150 nan 0.000 0.414 29 A N -0.213 122.738 122.820 0.218 0.000 2.322 29 A HA 0.829 5.149 4.320 0.000 0.000 0.327 29 A C 0.195 177.898 177.584 0.197 0.000 1.134 29 A CA -0.046 52.114 52.037 0.204 0.000 0.831 29 A CB 1.123 20.184 19.000 0.101 0.000 1.288 29 A HN 1.642 nan 8.150 nan 0.000 0.472 30 S N -0.761 114.961 115.700 0.037 0.000 2.585 30 S HA 0.461 4.931 4.470 0.000 0.000 0.277 30 S C 0.110 174.614 174.600 -0.160 0.000 1.241 30 S CA -0.218 57.827 58.200 -0.259 0.000 1.041 30 S CB 0.537 63.567 63.200 -0.283 0.000 0.987 30 S HN 0.614 nan 8.310 nan 0.000 0.512 31 T N 4.660 119.086 114.554 -0.214 0.000 3.389 31 T HA 0.387 4.737 4.350 0.000 0.000 0.238 31 T C 0.062 174.691 174.700 -0.118 0.000 1.178 31 T CA -0.266 61.762 62.100 -0.120 0.000 1.117 31 T CB -0.406 68.404 68.868 -0.096 0.000 1.177 31 T HN 0.738 nan 8.240 nan 0.000 0.653 32 T N -0.022 114.471 114.554 -0.101 0.000 3.062 32 T HA 0.090 4.440 4.350 0.000 0.000 0.112 32 T C -0.823 173.856 174.700 -0.036 0.000 0.674 32 T CA -0.768 61.286 62.100 -0.076 0.000 0.765 32 T CB 0.161 68.968 68.868 -0.101 0.000 1.660 32 T HN 0.129 nan 8.240 nan 0.000 0.277 33 Q N 2.749 122.545 119.800 -0.006 0.000 2.297 33 Q HA 0.241 4.581 4.340 0.000 0.000 0.267 33 Q C -0.243 175.774 176.000 0.028 0.000 1.006 33 Q CA 0.192 56.016 55.803 0.035 0.000 0.896 33 Q CB 0.298 29.100 28.738 0.108 0.000 1.186 33 Q HN 0.350 nan 8.270 nan 0.000 0.392 34 D N 2.789 123.204 120.400 0.024 0.000 2.355 34 D HA -0.074 4.566 4.640 0.000 0.000 0.253 34 D C 0.377 176.697 176.300 0.032 0.000 1.187 34 D CA 0.576 54.590 54.000 0.023 0.000 0.900 34 D CB 0.407 41.217 40.800 0.017 0.000 0.915 34 D HN 0.607 nan 8.370 nan 0.000 0.516 35 Q N -0.492 119.335 119.800 0.044 0.000 2.387 35 Q HA 0.058 4.398 4.340 0.000 0.000 0.208 35 Q C 1.027 177.055 176.000 0.046 0.000 0.935 35 Q CA 0.083 55.910 55.803 0.042 0.000 0.891 35 Q CB 0.293 29.059 28.738 0.047 0.000 1.007 35 Q HN 0.166 nan 8.270 nan 0.000 0.548 36 C N 3.904 123.249 119.300 0.076 0.000 2.693 36 C HA 0.119 4.579 4.460 0.000 0.000 0.393 36 C C 0.032 175.123 174.990 0.169 0.000 1.348 36 C CA -0.063 59.028 59.018 0.121 0.000 1.508 36 C CB -1.577 26.281 27.740 0.197 0.000 2.295 36 C HN 0.161 nan 8.230 nan 0.000 0.605 37 K N 3.977 124.445 120.400 0.115 0.000 2.185 37 K HA 0.803 5.123 4.320 0.000 0.000 0.240 37 K C -0.927 175.719 176.600 0.077 0.000 0.983 37 K CA -0.789 55.565 56.287 0.111 0.000 0.873 37 K CB 1.614 34.138 32.500 0.039 0.000 1.118 37 K HN 0.471 nan 8.250 nan 0.000 0.441 38 L N 0.186 121.432 121.223 0.038 0.000 2.422 38 L HA 0.456 4.796 4.340 0.000 0.000 0.264 38 L C -1.516 175.296 176.870 -0.097 0.000 0.984 38 L CA 0.057 54.834 54.840 -0.105 0.000 0.819 38 L CB 2.560 44.434 42.059 -0.308 0.000 1.330 38 L HN 0.631 nan 8.230 nan 0.000 0.410 39 T N 5.335 119.815 114.554 -0.123 0.000 2.965 39 T HA 0.667 5.017 4.350 0.000 0.000 0.306 39 T C -1.458 173.201 174.700 -0.068 0.000 0.991 39 T CA -0.205 61.853 62.100 -0.069 0.000 1.001 39 T CB 1.002 69.842 68.868 -0.047 0.000 0.984 39 T HN 0.488 nan 8.240 nan 0.000 0.446 40 L N 2.938 124.131 121.223 -0.050 0.000 2.505 40 L HA 0.528 4.868 4.340 0.000 0.000 0.266 40 L C -1.235 175.642 176.870 0.011 0.000 0.954 40 L CA -0.471 54.349 54.840 -0.034 0.000 0.852 40 L CB 1.768 43.751 42.059 -0.126 0.000 1.282 40 L HN 0.444 nan 8.230 nan 0.000 0.403 41 D N 5.244 125.681 120.400 0.061 0.000 2.382 41 D HA 0.437 5.077 4.640 0.000 0.000 0.245 41 D C -0.359 175.983 176.300 0.071 0.000 1.120 41 D CA 0.683 54.736 54.000 0.088 0.000 0.890 41 D CB 1.606 42.479 40.800 0.121 0.000 1.201 41 D HN 0.455 nan 8.370 nan 0.000 0.433 42 I N 1.582 122.226 120.570 0.124 0.000 2.752 42 I HA 0.033 4.203 4.170 0.000 0.000 0.295 42 I C -0.080 176.184 176.117 0.246 0.000 1.219 42 I CA -0.815 60.620 61.300 0.226 0.000 1.030 42 I CB 2.486 40.658 38.000 0.286 0.000 1.259 42 I HN 0.166 nan 8.210 nan 0.000 0.423 43 N N 5.546 124.430 118.700 0.306 0.000 2.466 43 N HA 0.055 4.795 4.740 0.000 0.000 0.263 43 N C -0.028 175.544 175.510 0.103 0.000 1.178 43 N CA 0.073 53.199 53.050 0.127 0.000 0.983 43 N CB 0.893 39.396 38.487 0.026 0.000 1.331 43 N HN 0.363 nan 8.380 nan 0.000 0.500 44 V N 3.436 123.405 119.914 0.092 0.000 3.387 44 V HA 0.021 4.141 4.120 0.000 0.000 0.353 44 V C 1.535 177.634 176.094 0.010 0.000 1.193 44 V CA 0.516 62.850 62.300 0.056 0.000 1.379 44 V CB -0.920 30.934 31.823 0.051 0.000 1.157 44 V HN 0.689 nan 8.190 nan 0.000 0.431 45 E N 0.072 120.269 120.200 -0.004 0.000 2.475 45 E HA 0.152 4.502 4.350 0.000 0.000 0.205 45 E C 1.610 178.191 176.600 -0.033 0.000 0.822 45 E CA 0.003 56.392 56.400 -0.020 0.000 1.240 45 E CB 0.390 30.079 29.700 -0.018 0.000 1.222 45 E HN 0.577 nan 8.360 nan 0.000 0.581 46 L N 0.389 121.579 121.223 -0.055 0.000 2.585 46 L HA 0.325 4.665 4.340 0.000 0.000 0.226 46 L C 0.107 176.971 176.870 -0.009 0.000 1.113 46 L CA 0.025 54.825 54.840 -0.066 0.000 0.876 46 L CB 0.468 42.446 42.059 -0.134 0.000 1.072 46 L HN 0.067 nan 8.230 nan 0.000 0.468 47 F N 1.364 121.195 119.950 -0.198 0.000 3.159 47 F HA 0.462 4.989 4.527 -0.000 0.000 0.394 47 F C -2.865 172.911 175.800 -0.040 0.000 1.214 47 F CA -1.906 56.008 58.000 -0.143 0.000 1.241 47 F CB 0.747 39.580 39.000 -0.277 0.000 2.238 47 F HN -0.218 nan 8.300 nan 0.000 0.658 48 P HA 0.332 nan 4.420 nan 0.000 0.268 48 P C -1.204 175.837 177.300 -0.431 0.000 1.208 48 P CA 0.003 62.941 63.100 -0.270 0.000 0.777 48 P CB 1.299 32.893 31.700 -0.178 0.000 0.875 49 V N 1.301 121.087 119.914 -0.214 0.000 2.737 49 V HA 0.580 4.700 4.120 0.000 0.000 0.298 49 V C -0.314 175.747 176.094 -0.055 0.000 1.163 49 V CA -0.675 61.530 62.300 -0.158 0.000 0.925 49 V CB 1.798 33.579 31.823 -0.070 0.000 1.037 49 V HN 0.697 nan 8.190 nan 0.000 0.433 50 A N 3.286 126.079 122.820 -0.045 0.000 2.299 50 A HA 0.985 5.305 4.320 0.000 0.000 0.332 50 A C 0.462 178.049 177.584 0.004 0.000 1.131 50 A CA -0.091 51.937 52.037 -0.016 0.000 0.844 50 A CB 1.353 20.341 19.000 -0.021 0.000 1.251 50 A HN 1.839 nan 8.150 nan 0.000 0.486 51 A N 0.601 123.428 122.820 0.012 0.000 2.609 51 A HA 0.371 4.691 4.320 0.000 0.000 0.232 51 A C 0.436 178.034 177.584 0.024 0.000 1.041 51 A CA 0.959 53.009 52.037 0.022 0.000 0.753 51 A CB -0.639 18.373 19.000 0.019 0.000 0.966 51 A HN 1.172 nan 8.150 nan 0.000 0.510 52 Q N 0.707 120.528 119.800 0.035 0.000 2.397 52 Q HA -0.139 4.201 4.340 0.000 0.000 0.339 52 Q C -0.959 175.065 176.000 0.040 0.000 1.314 52 Q CA 1.121 56.948 55.803 0.039 0.000 0.927 52 Q CB -0.801 27.954 28.738 0.029 0.000 1.037 52 Q HN 0.872 nan 8.270 nan 0.000 0.305 53 D N -0.118 120.316 120.400 0.057 0.000 2.626 53 D HA 0.317 4.957 4.640 0.000 0.000 0.278 53 D C -0.556 175.797 176.300 0.089 0.000 1.211 53 D CA -0.301 53.736 54.000 0.061 0.000 0.903 53 D CB 1.551 42.383 40.800 0.054 0.000 1.408 53 D HN 0.289 nan 8.370 nan 0.000 0.454 54 S N 0.706 116.460 115.700 0.089 0.000 2.567 54 S HA 0.563 5.033 4.470 0.000 0.000 0.262 54 S C -0.176 174.511 174.600 0.145 0.000 1.237 54 S CA -0.732 57.532 58.200 0.106 0.000 1.093 54 S CB -0.332 62.910 63.200 0.071 0.000 1.095 54 S HN 0.255 nan 8.310 nan 0.000 0.489 55 L N 2.527 123.868 121.223 0.197 0.000 2.325 55 L HA 0.538 4.878 4.340 0.000 0.000 0.279 55 L C 0.131 177.158 176.870 0.261 0.000 1.054 55 L CA -0.594 54.387 54.840 0.234 0.000 0.804 55 L CB 1.681 43.882 42.059 0.236 0.000 1.200 55 L HN 0.441 nan 8.230 nan 0.000 0.436 56 T N 2.048 116.743 114.554 0.235 0.000 2.756 56 T HA 0.441 4.791 4.350 0.000 0.000 0.290 56 T C -0.101 174.760 174.700 0.269 0.000 0.985 56 T CA -0.405 61.845 62.100 0.249 0.000 0.955 56 T CB 1.432 70.410 68.868 0.184 0.000 0.930 56 T HN 0.165 nan 8.240 nan 0.000 0.451 57 V N 4.078 124.190 119.914 0.331 0.000 2.539 57 V HA 0.717 4.837 4.120 0.000 0.000 0.292 57 V C 0.359 176.620 176.094 0.279 0.000 1.045 57 V CA -0.364 62.078 62.300 0.236 0.000 0.945 57 V CB 1.839 33.770 31.823 0.180 0.000 0.993 57 V HN 1.031 nan 8.190 nan 0.000 0.464 58 T N 3.972 118.614 114.554 0.147 0.000 2.816 58 T HA 0.693 5.043 4.350 0.000 0.000 0.299 58 T C -0.132 174.604 174.700 0.061 0.000 1.230 58 T CA -0.356 61.834 62.100 0.149 0.000 1.007 58 T CB 2.005 70.904 68.868 0.051 0.000 1.289 58 T HN 0.376 nan 8.240 nan 0.000 0.508 59 I N -0.058 120.570 120.570 0.097 0.000 2.674 59 I HA 0.682 4.852 4.170 0.000 0.000 0.198 59 I C -0.205 175.954 176.117 0.070 0.000 0.416 59 I CA -0.765 60.570 61.300 0.058 0.000 3.214 59 I CB 0.123 38.159 38.000 0.059 0.000 1.506 59 I HN 0.955 nan 8.210 nan 0.000 0.537 60 A N 1.235 124.118 122.820 0.106 0.000 2.436 60 A HA -0.082 4.238 4.320 0.000 0.000 0.686 60 A C 0.028 177.663 177.584 0.085 0.000 0.139 60 A CA 0.188 52.273 52.037 0.081 0.000 0.025 60 A CB -1.329 17.688 19.000 0.028 0.000 3.974 60 A HN 0.987 nan 8.150 nan 0.000 0.548 61 S N 0.418 116.154 115.700 0.059 0.000 2.514 61 S HA 0.719 5.189 4.470 0.000 0.000 0.179 61 S C -0.104 174.446 174.600 -0.083 0.000 1.409 61 S CA 0.843 59.079 58.200 0.061 0.000 1.138 61 S CB -0.199 63.074 63.200 0.121 0.000 1.217 61 S HN 2.619 nan 8.310 nan 0.000 0.493 62 S N 1.811 117.325 115.700 -0.310 0.000 2.655 62 S HA 0.472 4.942 4.470 0.000 0.000 0.263 62 S C -0.473 173.826 174.600 -0.502 0.000 1.091 62 S CA -0.995 56.994 58.200 -0.352 0.000 0.865 62 S CB -0.565 62.543 63.200 -0.154 0.000 1.146 62 S HN 0.688 nan 8.310 nan 0.000 0.482 77 R N 1.227 121.793 120.500 0.110 0.000 1.113 77 R HA -0.096 4.244 4.340 0.000 0.000 0.421 77 R C 0.235 176.619 176.300 0.140 0.000 1.359 77 R CA 0.470 56.632 56.100 0.103 0.000 1.299 77 R CB -0.958 29.393 30.300 0.085 0.000 3.643 77 R HN 0.742 nan 8.270 nan 0.000 0.496 78 S N 2.077 117.852 115.700 0.126 0.000 2.561 78 S HA -0.020 4.450 4.470 0.000 0.000 0.294 78 S C 0.102 174.834 174.600 0.220 0.000 1.294 78 S CA -0.097 58.204 58.200 0.168 0.000 1.055 78 S CB 0.462 63.735 63.200 0.121 0.000 0.819 78 S HN 0.522 nan 8.310 nan 0.000 0.503 79 W N 4.420 125.759 121.300 0.066 0.000 2.345 79 W HA 0.376 5.036 4.660 -0.000 0.000 0.308 79 W C 0.136 176.689 176.519 0.056 0.000 1.273 79 W CA -0.979 56.410 57.345 0.074 0.000 1.243 79 W CB 0.448 29.963 29.460 0.091 0.000 1.260 79 W HN 0.632 nan 8.180 nan 0.000 0.509 80 R N 7.394 127.573 120.500 -0.534 0.000 2.340 80 R HA 0.186 4.526 4.340 0.000 0.000 0.300 80 R C -1.507 174.145 176.300 -1.080 0.000 1.069 80 R CA -1.235 54.490 56.100 -0.624 0.000 0.984 80 R CB 0.479 30.592 30.300 -0.312 0.000 1.003 80 R HN 0.396 nan 8.270 nan 0.000 0.459 81 P HA -0.094 nan 4.420 nan 0.000 0.259 81 P C -1.633 175.452 177.300 -0.359 0.000 1.353 81 P CA -0.054 62.637 63.100 -0.683 0.000 0.727 81 P CB -0.467 31.034 31.700 -0.332 0.000 1.300 82 P HA -0.063 nan 4.420 nan 0.000 0.224 82 P C 0.550 177.793 177.300 -0.095 0.000 1.190 82 P CA 0.797 63.842 63.100 -0.092 0.000 0.644 82 P CB -0.293 31.382 31.700 -0.042 0.000 0.895 83 Q N -1.640 118.122 119.800 -0.063 0.000 2.108 83 Q HA -0.291 4.049 4.340 0.000 0.000 0.173 83 Q C 1.617 177.592 176.000 -0.041 0.000 2.879 83 Q CA 1.746 57.517 55.803 -0.053 0.000 0.364 83 Q CB -2.488 26.209 28.738 -0.069 0.000 0.359 83 Q HN 0.512 nan 8.270 nan 0.000 0.457 84 A N 0.971 123.761 122.820 -0.049 0.000 2.253 84 A HA 0.187 4.507 4.320 0.000 0.000 0.203 84 A C 1.741 179.318 177.584 -0.013 0.000 1.272 84 A CA 1.193 53.211 52.037 -0.031 0.000 0.847 84 A CB -0.846 18.134 19.000 -0.034 0.000 0.772 84 A HN 0.614 nan 8.150 nan 0.000 0.494 85 G N -1.158 107.635 108.800 -0.012 0.000 2.564 85 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 85 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 85 G C 0.757 175.657 174.900 0.001 0.000 1.124 85 G CA 1.034 46.133 45.100 -0.001 0.000 0.764 85 G HN 0.472 nan 8.290 nan 0.000 0.550 86 D N -1.372 119.025 120.400 -0.004 0.000 2.651 86 D HA 0.178 4.818 4.640 0.000 0.000 0.280 86 D C 1.038 177.336 176.300 -0.004 0.000 1.496 86 D CA -0.255 53.743 54.000 -0.003 0.000 0.792 86 D CB 0.812 41.609 40.800 -0.005 0.000 1.144 86 D HN 0.205 nan 8.370 nan 0.000 0.470 87 R N -0.301 120.196 120.500 -0.005 0.000 3.024 87 R HA 0.470 4.810 4.340 0.000 0.000 0.224 87 R C 0.565 176.864 176.300 -0.001 0.000 1.490 87 R CA -0.600 55.496 56.100 -0.007 0.000 1.057 87 R CB 0.575 30.866 30.300 -0.014 0.000 1.723 87 R HN -0.048 nan 8.270 nan 0.000 0.520 88 S N 0.301 115.999 115.700 -0.005 0.000 2.549 88 S HA 0.068 4.538 4.470 0.000 0.000 0.278 88 S C 0.046 174.650 174.600 0.007 0.000 1.344 88 S CA 0.003 58.201 58.200 -0.003 0.000 1.025 88 S CB 0.112 63.304 63.200 -0.013 0.000 0.851 88 S HN 0.403 nan 8.310 nan 0.000 0.530 89 L N 0.543 121.774 121.223 0.014 0.000 2.409 89 L HA 0.323 4.663 4.340 0.000 0.000 0.262 89 L C 0.405 177.305 176.870 0.050 0.000 1.346 89 L CA -0.462 54.398 54.840 0.033 0.000 0.848 89 L CB 0.527 42.610 42.059 0.040 0.000 1.006 89 L HN 0.905 nan 8.230 nan 0.000 0.505 90 A N 0.178 123.019 122.820 0.035 0.000 2.233 90 A HA -0.009 4.311 4.320 0.000 0.000 0.230 90 A C 1.240 178.914 177.584 0.150 0.000 1.347 90 A CA 0.519 52.598 52.037 0.070 0.000 1.087 90 A CB -0.534 18.459 19.000 -0.012 0.000 0.871 90 A HN 0.708 nan 8.150 nan 0.000 0.519 91 D N -0.739 119.755 120.400 0.157 0.000 2.395 91 D HA -0.048 4.592 4.640 0.000 0.000 0.226 91 D C -0.346 176.115 176.300 0.268 0.000 1.146 91 D CA -0.161 53.964 54.000 0.209 0.000 0.830 91 D CB -0.228 40.651 40.800 0.132 0.000 0.958 91 D HN 0.298 nan 8.370 nan 0.000 0.501 92 D N 0.449 121.005 120.400 0.261 0.000 2.387 92 D HA -0.065 4.575 4.640 0.000 0.000 0.257 92 D C -0.250 175.971 176.300 -0.133 0.000 1.198 92 D CA 0.592 54.602 54.000 0.016 0.000 0.945 92 D CB 0.029 40.752 40.800 -0.127 0.000 0.907 92 D HN 0.402 nan 8.370 nan 0.000 0.518 93 Y N -0.688 119.628 120.300 0.026 0.000 2.876 93 Y HA 0.276 4.826 4.550 0.000 0.000 0.318 93 Y C 1.339 177.259 175.900 0.032 0.000 1.275 93 Y CA -1.194 56.922 58.100 0.026 0.000 1.144 93 Y CB 0.768 39.230 38.460 0.003 0.000 1.376 93 Y HN -0.291 nan 8.280 nan 0.000 0.589 94 D N -1.403 119.122 120.400 0.207 0.000 2.500 94 D HA 0.051 4.691 4.640 0.000 0.000 0.217 94 D C -1.122 175.169 176.300 -0.015 0.000 1.159 94 D CA 0.557 54.634 54.000 0.128 0.000 0.828 94 D CB 1.131 42.083 40.800 0.253 0.000 1.039 94 D HN 0.421 nan 8.370 nan 0.000 0.512 95 Y N 1.169 121.306 120.300 -0.271 0.000 2.330 95 Y HA 0.329 4.879 4.550 0.000 0.000 0.324 95 Y C -1.714 174.016 175.900 -0.284 0.000 1.093 95 Y CA -0.715 57.145 58.100 -0.400 0.000 1.103 95 Y CB 1.670 39.598 38.460 -0.887 0.000 1.183 95 Y HN -0.382 nan 8.280 nan 0.000 0.433 96 V N 7.387 127.404 119.914 0.172 0.000 2.445 96 V HA 0.350 4.470 4.120 0.000 0.000 0.283 96 V C -0.262 175.823 176.094 -0.016 0.000 1.014 96 V CA -0.449 61.842 62.300 -0.015 0.000 0.852 96 V CB 1.225 33.062 31.823 0.022 0.000 1.021 96 V HN 0.830 nan 8.190 nan 0.000 0.435 97 M N 3.489 122.954 119.600 -0.225 0.000 2.679 97 M HA 0.675 5.155 4.480 0.000 0.000 0.287 97 M C -1.037 175.188 176.300 -0.125 0.000 1.202 97 M CA -0.863 54.278 55.300 -0.265 0.000 0.911 97 M CB 1.871 34.048 32.600 -0.704 0.000 1.556 97 M HN 0.602 nan 8.290 nan 0.000 0.511 98 Y N -0.191 120.050 120.300 -0.099 0.000 2.358 98 Y HA 0.652 5.202 4.550 0.000 0.000 0.324 98 Y C -1.055 175.069 175.900 0.373 0.000 1.123 98 Y CA -0.917 57.186 58.100 0.006 0.000 1.067 98 Y CB 1.264 39.432 38.460 -0.487 0.000 1.230 98 Y HN 0.725 nan 8.280 nan 0.000 0.429 99 G N 2.381 111.474 108.800 0.488 0.000 2.871 99 G HA2 0.631 4.591 3.960 0.000 0.000 0.282 99 G HA3 0.631 4.591 3.960 0.000 0.000 0.282 99 G C -1.399 173.341 174.900 -0.266 0.000 1.212 99 G CA -0.621 44.346 45.100 -0.222 0.000 0.812 99 G HN 0.568 nan 8.290 nan 0.000 0.547 100 T N -0.353 113.965 114.554 -0.394 0.000 2.901 100 T HA 0.716 5.066 4.350 0.000 0.000 0.293 100 T C -0.597 173.804 174.700 -0.499 0.000 1.084 100 T CA 0.103 62.020 62.100 -0.305 0.000 1.008 100 T CB 1.790 70.535 68.868 -0.205 0.000 1.170 100 T HN 1.173 nan 8.240 nan 0.000 0.509 101 A N 0.772 123.245 122.820 -0.578 0.000 2.288 101 A HA 0.684 5.004 4.320 0.000 0.000 0.320 101 A C 0.116 177.613 177.584 -0.144 0.000 1.217 101 A CA -0.775 50.811 52.037 -0.751 0.000 0.840 101 A CB 0.244 18.624 19.000 -1.033 0.000 1.179 101 A HN 1.028 nan 8.150 nan 0.000 0.504 102 Y N 1.643 121.816 120.300 -0.212 0.000 2.314 102 Y HA 0.444 4.994 4.550 0.000 0.000 0.294 102 Y C 0.911 176.829 175.900 0.030 0.000 1.139 102 Y CA 0.132 58.179 58.100 -0.089 0.000 1.162 102 Y CB 0.084 38.473 38.460 -0.118 0.000 1.121 102 Y HN 0.466 nan 8.280 nan 0.000 0.529 103 K N 0.126 120.453 120.400 -0.122 0.000 2.328 103 K HA 0.413 4.733 4.320 0.000 0.000 0.246 103 K C -2.167 174.495 176.600 0.103 0.000 0.955 103 K CA -0.982 55.341 56.287 0.061 0.000 0.817 103 K CB 1.491 33.957 32.500 -0.057 0.000 1.208 103 K HN 0.009 nan 8.250 nan 0.000 0.432 104 F N 2.146 122.085 119.950 -0.018 0.000 2.359 104 F HA 0.274 4.801 4.527 -0.000 0.000 0.370 104 F C 0.298 176.113 175.800 0.026 0.000 1.077 104 F CA -0.625 57.378 58.000 0.005 0.000 1.136 104 F CB 1.202 40.193 39.000 -0.015 0.000 1.387 104 F HN 0.507 nan 8.300 nan 0.000 0.468 105 E N 1.690 121.979 120.200 0.147 0.000 2.318 105 E HA 0.227 4.577 4.350 0.000 0.000 0.265 105 E C -0.579 176.070 176.600 0.081 0.000 1.069 105 E CA -0.338 56.138 56.400 0.127 0.000 0.893 105 E CB 0.887 30.708 29.700 0.202 0.000 1.076 105 E HN 0.491 nan 8.360 nan 0.000 0.414 106 E N 2.525 122.763 120.200 0.065 0.000 2.546 106 E HA 0.156 4.506 4.350 0.000 0.000 0.227 106 E C -0.800 175.819 176.600 0.032 0.000 1.009 106 E CA -0.323 56.103 56.400 0.043 0.000 0.813 106 E CB 1.213 30.938 29.700 0.042 0.000 1.269 106 E HN 0.289 nan 8.360 nan 0.000 0.432 107 V N 3.295 123.222 119.914 0.021 0.000 2.000 107 V HA -0.119 4.001 4.120 0.000 0.000 0.257 107 V C 0.316 176.418 176.094 0.013 0.000 1.801 107 V CA 0.509 62.818 62.300 0.016 0.000 1.713 107 V CB -2.432 29.390 31.823 -0.001 0.000 1.531 107 V HN 0.832 nan 8.190 nan 0.000 0.493 108 S N 0.692 116.402 115.700 0.017 0.000 3.716 108 S HA -0.235 4.235 4.470 0.000 0.000 0.741 108 S C 0.342 174.950 174.600 0.014 0.000 1.683 108 S CA 0.633 58.842 58.200 0.015 0.000 1.667 108 S CB -0.539 62.669 63.200 0.014 0.000 0.373 108 S HN 0.891 nan 8.310 nan 0.000 0.933 109 K N 0.339 120.747 120.400 0.014 0.000 1.898 109 K HA -0.260 4.060 4.320 0.000 0.000 0.256 109 K C -0.020 176.590 176.600 0.016 0.000 1.652 109 K CA 1.640 57.935 56.287 0.015 0.000 0.589 109 K CB -1.546 30.962 32.500 0.014 0.000 0.785 109 K HN 1.105 nan 8.250 nan 0.000 0.824 110 D N 1.550 121.960 120.400 0.017 0.000 2.894 110 D HA 0.211 4.851 4.640 0.000 0.000 0.248 110 D C -0.334 175.974 176.300 0.013 0.000 1.291 110 D CA 0.095 54.106 54.000 0.019 0.000 0.840 110 D CB -0.231 40.584 40.800 0.025 0.000 1.044 110 D HN 0.201 nan 8.370 nan 0.000 0.484 111 L N 0.822 122.048 121.223 0.006 0.000 2.305 111 L HA 0.486 4.826 4.340 0.000 0.000 0.284 111 L C -0.216 176.645 176.870 -0.015 0.000 1.013 111 L CA -0.688 54.146 54.840 -0.009 0.000 0.819 111 L CB 2.132 44.185 42.059 -0.010 0.000 1.227 111 L HN -0.063 nan 8.230 nan 0.000 0.417 112 I N 3.110 123.659 120.570 -0.036 0.000 2.418 112 I HA 0.608 4.778 4.170 0.000 0.000 0.287 112 I C -0.168 175.884 176.117 -0.109 0.000 1.008 112 I CA -0.364 60.913 61.300 -0.039 0.000 1.104 112 I CB 2.001 40.000 38.000 -0.002 0.000 1.264 112 I HN 0.630 nan 8.210 nan 0.000 0.438 113 A N 6.418 129.159 122.820 -0.131 0.000 2.355 113 A HA 0.886 5.206 4.320 0.000 0.000 0.324 113 A C -0.815 176.570 177.584 -0.331 0.000 1.117 113 A CA -0.552 51.337 52.037 -0.248 0.000 0.785 113 A CB 1.824 20.665 19.000 -0.265 0.000 1.254 113 A HN 0.541 nan 8.150 nan 0.000 0.453 114 V N -0.866 118.767 119.914 -0.467 0.000 2.735 114 V HA 0.776 4.896 4.120 0.000 0.000 0.310 114 V C -1.290 174.523 176.094 -0.469 0.000 1.061 114 V CA -0.931 61.033 62.300 -0.561 0.000 0.913 114 V CB 0.939 32.281 31.823 -0.802 0.000 1.005 114 V HN 0.720 nan 8.190 nan 0.000 0.428 115 Y N 2.880 122.875 120.300 -0.508 0.000 2.376 115 Y HA 0.798 5.348 4.550 0.000 0.000 0.325 115 Y C -0.405 175.158 175.900 -0.562 0.000 1.199 115 Y CA -0.503 57.266 58.100 -0.551 0.000 1.206 115 Y CB 1.649 39.546 38.460 -0.939 0.000 1.229 115 Y HN 0.710 nan 8.280 nan 0.000 0.480 116 Y N -0.136 119.989 120.300 -0.292 0.000 2.576 116 Y HA 0.586 5.136 4.550 -0.000 0.000 0.346 116 Y C -0.444 175.444 175.900 -0.020 0.000 1.018 116 Y CA -1.075 56.903 58.100 -0.204 0.000 1.050 116 Y CB 2.571 40.868 38.460 -0.272 0.000 1.280 116 Y HN 0.475 nan 8.280 nan 0.000 0.474 117 S N 1.746 117.313 115.700 -0.221 0.000 2.603 117 S HA 0.604 5.074 4.470 0.000 0.000 0.274 117 S C -1.926 172.276 174.600 -0.664 0.000 1.168 117 S CA -0.531 57.499 58.200 -0.284 0.000 0.963 117 S CB 0.110 63.217 63.200 -0.155 0.000 1.078 117 S HN 0.414 nan 8.310 nan 0.000 0.477 118 F N 3.184 123.142 119.950 0.014 0.000 2.366 118 F HA 0.473 5.000 4.527 -0.000 0.000 0.328 118 F C 1.381 177.129 175.800 -0.087 0.000 1.180 118 F CA -0.359 57.607 58.000 -0.057 0.000 1.232 118 F CB 0.854 39.833 39.000 -0.036 0.000 1.513 118 F HN 0.924 nan 8.300 nan 0.000 0.540 119 G N 0.950 109.709 108.800 -0.068 0.000 2.393 119 G HA2 0.062 4.022 3.960 0.000 0.000 0.299 119 G HA3 0.062 4.022 3.960 0.000 0.000 0.299 119 G C 1.042 175.920 174.900 -0.037 0.000 0.990 119 G CA 0.647 45.701 45.100 -0.076 0.000 1.118 119 G HN 1.488 nan 8.290 nan 0.000 0.513 120 G N -1.656 107.126 108.800 -0.030 0.000 2.428 120 G HA2 -0.133 3.827 3.960 0.000 0.000 0.199 120 G HA3 -0.133 3.827 3.960 0.000 0.000 0.199 120 G C 0.319 175.247 174.900 0.047 0.000 1.005 120 G CA -0.073 45.021 45.100 -0.010 0.000 0.671 120 G HN 1.178 nan 8.290 nan 0.000 0.485 121 L N 2.653 123.951 121.223 0.124 0.000 2.264 121 L HA 0.570 4.910 4.340 0.000 0.000 0.287 121 L C 0.639 177.672 176.870 0.271 0.000 1.039 121 L CA -0.618 54.339 54.840 0.195 0.000 0.829 121 L CB 1.131 43.322 42.059 0.220 0.000 1.211 121 L HN 0.087 nan 8.230 nan 0.000 0.427 122 L N 3.912 125.256 121.223 0.203 0.000 2.456 122 L HA 0.560 4.900 4.340 0.000 0.000 0.257 122 L C 0.031 177.040 176.870 0.232 0.000 1.162 122 L CA -0.084 54.894 54.840 0.231 0.000 0.808 122 L CB 1.293 43.487 42.059 0.225 0.000 1.136 122 L HN 0.639 nan 8.230 nan 0.000 0.466 123 M N 1.774 121.504 119.600 0.216 0.000 2.465 123 M HA 0.439 4.919 4.480 0.000 0.000 0.284 123 M C -1.769 174.510 176.300 -0.034 0.000 1.212 123 M CA -0.587 54.773 55.300 0.100 0.000 0.910 123 M CB 2.687 35.376 32.600 0.148 0.000 1.725 123 M HN 0.613 nan 8.290 nan 0.000 0.477 124 R N 3.415 123.810 120.500 -0.175 0.000 2.575 124 R HA 0.750 5.090 4.340 0.000 0.000 0.293 124 R C -2.358 173.727 176.300 -0.358 0.000 0.983 124 R CA -0.613 55.244 56.100 -0.405 0.000 0.887 124 R CB 2.098 32.140 30.300 -0.430 0.000 1.184 124 R HN 0.733 nan 8.270 nan 0.000 0.445 125 L N 1.957 122.928 121.223 -0.419 0.000 2.341 125 L HA 0.583 4.923 4.340 0.000 0.000 0.267 125 L C -1.142 175.545 176.870 -0.305 0.000 1.009 125 L CA -0.319 54.314 54.840 -0.345 0.000 0.819 125 L CB 2.200 44.008 42.059 -0.418 0.000 1.323 125 L HN 0.746 nan 8.230 nan 0.000 0.425 126 E N 0.975 121.051 120.200 -0.206 0.000 2.335 126 E HA 0.650 5.000 4.350 0.000 0.000 0.280 126 E C -0.835 175.692 176.600 -0.120 0.000 0.918 126 E CA 0.033 56.337 56.400 -0.160 0.000 0.765 126 E CB 2.024 31.657 29.700 -0.112 0.000 1.218 126 E HN 0.835 nan 8.360 nan 0.000 0.425 127 G N 2.177 110.891 108.800 -0.143 0.000 2.600 127 G HA2 0.046 4.006 3.960 0.000 0.000 0.072 127 G HA3 0.046 4.006 3.960 0.000 0.000 0.072 127 G C -0.302 174.507 174.900 -0.152 0.000 1.051 127 G CA 0.386 45.395 45.100 -0.152 0.000 1.230 127 G HN 0.502 nan 8.290 nan 0.000 0.547 128 N N -1.658 116.890 118.700 -0.253 0.000 1.939 128 N HA -0.077 4.663 4.740 0.000 0.000 0.256 128 N C 0.863 176.345 175.510 -0.047 0.000 1.436 128 N CA 0.912 53.894 53.050 -0.113 0.000 0.819 128 N CB -0.116 38.366 38.487 -0.009 0.000 1.258 128 N HN 0.591 nan 8.380 nan 0.000 0.663 129 Y N 0.989 121.335 120.300 0.077 0.000 2.457 129 Y HA 0.508 5.058 4.550 0.000 0.000 0.263 129 Y C 1.051 177.010 175.900 0.099 0.000 1.164 129 Y CA -0.164 57.984 58.100 0.080 0.000 1.274 129 Y CB -0.257 38.248 38.460 0.075 0.000 1.097 129 Y HN -0.123 nan 8.280 nan 0.000 0.523 130 R N 0.811 121.340 120.500 0.049 0.000 2.423 130 R HA 0.123 4.463 4.340 0.000 0.000 0.248 130 R C 1.007 177.379 176.300 0.120 0.000 1.019 130 R CA 0.011 56.197 56.100 0.142 0.000 1.119 130 R CB -0.713 29.617 30.300 0.049 0.000 1.176 130 R HN 0.315 nan 8.270 nan 0.000 0.526 131 N N 0.795 119.563 118.700 0.114 0.000 2.132 131 N HA -0.193 4.547 4.740 0.000 0.000 0.191 131 N C 0.881 176.452 175.510 0.101 0.000 1.015 131 N CA 1.436 54.545 53.050 0.099 0.000 0.864 131 N CB 0.110 38.651 38.487 0.089 0.000 1.006 131 N HN 0.350 nan 8.380 nan 0.000 0.430 132 L N -0.567 120.723 121.223 0.112 0.000 3.016 132 L HA 0.228 4.568 4.340 0.000 0.000 0.267 132 L C 1.345 178.283 176.870 0.114 0.000 1.182 132 L CA -0.195 54.704 54.840 0.098 0.000 0.997 132 L CB 0.253 42.361 42.059 0.081 0.000 1.354 132 L HN -0.045 nan 8.230 nan 0.000 0.569 133 N N 0.078 118.864 118.700 0.144 0.000 2.319 133 N HA 0.035 4.775 4.740 0.000 0.000 0.189 133 N C 0.595 176.200 175.510 0.158 0.000 1.042 133 N CA 0.522 53.669 53.050 0.161 0.000 0.879 133 N CB 0.244 38.864 38.487 0.222 0.000 1.052 133 N HN 0.159 nan 8.380 nan 0.000 0.446 134 N N 2.488 121.286 118.700 0.163 0.000 2.427 134 N HA 0.056 4.796 4.740 0.000 0.000 0.269 134 N C 0.437 176.085 175.510 0.231 0.000 1.235 134 N CA 0.127 53.289 53.050 0.186 0.000 0.934 134 N CB 0.606 39.184 38.487 0.152 0.000 1.121 134 N HN 0.172 nan 8.380 nan 0.000 0.480 135 L N 2.775 124.126 121.223 0.212 0.000 2.469 135 L HA 0.088 4.428 4.340 0.000 0.000 0.172 135 L C 1.500 178.509 176.870 0.231 0.000 1.042 135 L CA 0.268 55.210 54.840 0.169 0.000 0.992 135 L CB 0.201 42.343 42.059 0.139 0.000 1.556 135 L HN 0.444 nan 8.230 nan 0.000 0.497 136 K N -1.124 119.337 120.400 0.101 0.000 2.553 136 K HA 0.216 4.536 4.320 0.000 0.000 0.205 136 K C -0.377 176.246 176.600 0.037 0.000 1.168 136 K CA -0.112 56.178 56.287 0.006 0.000 1.043 136 K CB 1.082 33.370 32.500 -0.355 0.000 0.967 136 K HN 0.444 nan 8.250 nan 0.000 0.585 137 Q N 0.995 120.841 119.800 0.077 0.000 2.249 137 Q HA 0.101 4.441 4.340 0.000 0.000 0.226 137 Q C 0.906 176.953 176.000 0.078 0.000 0.983 137 Q CA -0.147 55.696 55.803 0.067 0.000 0.930 137 Q CB 1.362 30.148 28.738 0.081 0.000 1.193 137 Q HN 0.156 nan 8.270 nan 0.000 0.508 138 E N 1.439 121.681 120.200 0.070 0.000 2.023 138 E HA -0.215 4.135 4.350 0.000 0.000 0.196 138 E C -0.253 176.475 176.600 0.212 0.000 1.003 138 E CA 0.537 56.977 56.400 0.067 0.000 0.809 138 E CB 0.052 29.782 29.700 0.051 0.000 0.755 138 E HN 0.487 nan 8.360 nan 0.000 0.449 139 N N 0.806 119.681 118.700 0.291 0.000 2.138 139 N HA -0.039 4.701 4.740 0.000 0.000 0.271 139 N C -0.777 174.961 175.510 0.381 0.000 1.272 139 N CA 1.421 54.703 53.050 0.386 0.000 0.819 139 N CB 0.890 39.529 38.487 0.254 0.000 1.052 139 N HN 0.405 nan 8.380 nan 0.000 0.479 140 A N 2.965 126.062 122.820 0.462 0.000 1.794 140 A HA 0.138 4.458 4.320 0.000 0.000 0.248 140 A C -1.387 176.493 177.584 0.492 0.000 1.467 140 A CA -0.732 51.592 52.037 0.479 0.000 1.390 140 A CB -0.715 18.669 19.000 0.640 0.000 1.000 140 A HN 0.427 nan 8.150 nan 0.000 0.703 141 Y N 0.267 120.631 120.300 0.107 0.000 2.411 141 Y HA 0.523 5.074 4.550 0.000 0.000 0.333 141 Y C 0.491 176.378 175.900 -0.021 0.000 1.186 141 Y CA -0.129 57.993 58.100 0.036 0.000 1.381 141 Y CB 0.808 39.202 38.460 -0.111 0.000 1.273 141 Y HN 0.641 nan 8.280 nan 0.000 0.546 142 L N 3.729 124.949 121.223 -0.004 0.000 2.330 142 L HA 0.752 5.092 4.340 0.000 0.000 0.271 142 L C -1.494 175.195 176.870 -0.301 0.000 1.013 142 L CA -0.659 54.053 54.840 -0.213 0.000 0.816 142 L CB 1.329 43.108 42.059 -0.466 0.000 1.287 142 L HN 0.491 nan 8.230 nan 0.000 0.435 143 L N 4.473 125.482 121.223 -0.356 0.000 2.415 143 L HA 0.687 5.027 4.340 0.000 0.000 0.256 143 L C -1.054 175.642 176.870 -0.289 0.000 1.010 143 L CA -0.282 54.272 54.840 -0.476 0.000 0.826 143 L CB 2.017 43.443 42.059 -1.054 0.000 1.405 143 L HN 0.398 nan 8.230 nan 0.000 0.410 144 I N 1.125 121.620 120.570 -0.125 0.000 2.722 144 I HA 0.624 4.794 4.170 0.000 0.000 0.292 144 I C -1.060 175.182 176.117 0.210 0.000 1.267 144 I CA -0.665 60.646 61.300 0.019 0.000 1.036 144 I CB 2.483 40.318 38.000 -0.275 0.000 1.281 144 I HN 0.706 nan 8.210 nan 0.000 0.423 145 R N 4.513 125.171 120.500 0.264 0.000 2.725 145 R HA 0.905 5.245 4.340 0.000 0.000 0.277 145 R C -0.835 175.593 176.300 0.213 0.000 0.987 145 R CA -0.826 55.399 56.100 0.208 0.000 0.901 145 R CB 2.309 32.623 30.300 0.023 0.000 1.207 145 R HN 0.713 nan 8.270 nan 0.000 0.463 146 R N 0.000 120.627 120.500 0.211 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.198 56.100 0.164 0.000 0.921 146 R CB 0.000 30.359 30.300 0.098 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535