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 3im5_1_B DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCTATIXXE QQKLcLAAEG FGNRLCFLES TSNSKNVPPD DATA SEQUENCE LSIcTFVLEQ SLSVRALQEM LANTVXXXXX XXXXXXWXXX XXXXXXXXHR DATA SEQUENCE TLLYGHAILL RHSYSGMYLC CLSTSXXXXX XLAFDVGLQE DTTGEACWWT DATA SEQUENCE IHPASKQRSE GEKVRVGDDL ILVSVSSERY LHLSYGNSSW HVDAAFQQTL DATA SEQUENCE WSVAPI 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.737 176.000 -0.438 0.000 1.003 12 Q CA 0.000 55.563 55.803 -0.400 0.000 1.022 12 Q CB 0.000 28.531 28.738 -0.345 0.000 1.108 13 F N -0.034 119.910 119.950 -0.011 0.000 2.399 13 F HA 0.746 5.273 4.527 0.000 0.000 0.328 13 F C 0.853 176.636 175.800 -0.027 0.000 1.084 13 F CA -1.737 56.249 58.000 -0.023 0.000 1.053 13 F CB 1.483 40.465 39.000 -0.030 0.000 1.209 13 F HN 0.218 nan 8.300 nan 0.000 0.502 14 L N 3.775 125.094 121.223 0.160 0.000 2.367 14 L HA 0.455 4.796 4.340 0.000 0.000 0.275 14 L C 0.055 176.960 176.870 0.060 0.000 1.129 14 L CA -0.347 54.536 54.840 0.072 0.000 0.839 14 L CB 0.462 42.537 42.059 0.026 0.000 1.133 14 L HN 0.698 nan 8.230 nan 0.000 0.453 15 R N 0.621 121.150 120.500 0.047 0.000 2.837 15 R HA 0.536 4.876 4.340 0.000 0.000 0.271 15 R C -0.641 175.676 176.300 0.029 0.000 0.993 15 R CA -0.881 55.239 56.100 0.033 0.000 0.931 15 R CB 0.985 31.309 30.300 0.040 0.000 1.206 15 R HN 0.564 nan 8.270 nan 0.000 0.474 16 T N -0.859 113.713 114.554 0.029 0.000 2.937 16 T HA 0.039 4.389 4.350 0.000 0.000 0.316 16 T C 0.214 174.931 174.700 0.028 0.000 1.079 16 T CA 0.398 62.518 62.100 0.034 0.000 1.131 16 T CB 0.174 69.066 68.868 0.040 0.000 1.000 16 T HN 0.769 nan 8.240 nan 0.000 0.549 17 D N -1.134 119.283 120.400 0.028 0.000 2.792 17 D HA -0.130 4.510 4.640 0.000 0.000 0.192 17 D C -0.523 175.786 176.300 0.015 0.000 1.007 17 D CA 1.224 55.236 54.000 0.020 0.000 1.020 17 D CB -1.285 39.525 40.800 0.016 0.000 1.089 17 D HN 0.721 nan 8.370 nan 0.000 0.438 18 D N 1.841 122.253 120.400 0.020 0.000 2.458 18 D HA 0.111 4.751 4.640 0.000 0.000 0.243 18 D C 0.594 176.905 176.300 0.017 0.000 1.146 18 D CA 0.684 54.695 54.000 0.017 0.000 0.877 18 D CB 0.474 41.288 40.800 0.022 0.000 1.176 18 D HN 0.115 nan 8.370 nan 0.000 0.461 19 E N 1.140 121.345 120.200 0.008 0.000 2.223 19 E HA 0.302 4.653 4.350 0.000 0.000 0.282 19 E C -0.201 176.412 176.600 0.020 0.000 1.046 19 E CA -0.506 55.898 56.400 0.007 0.000 0.857 19 E CB 1.209 30.899 29.700 -0.016 0.000 1.055 19 E HN 0.274 nan 8.360 nan 0.000 0.409 20 V N 0.245 120.187 119.914 0.046 0.000 3.074 20 V HA 0.719 4.840 4.120 0.000 0.000 0.314 20 V C -0.267 175.879 176.094 0.088 0.000 1.117 20 V CA -1.022 61.309 62.300 0.053 0.000 1.014 20 V CB 1.741 33.589 31.823 0.041 0.000 1.057 20 V HN 0.362 nan 8.190 nan 0.000 0.438 21 V N 0.445 120.401 119.914 0.071 0.000 2.604 21 V HA 0.794 4.914 4.120 0.000 0.000 0.305 21 V C -0.859 175.276 176.094 0.067 0.000 1.043 21 V CA -0.736 61.620 62.300 0.093 0.000 0.888 21 V CB 1.331 33.197 31.823 0.070 0.000 0.995 21 V HN 0.798 nan 8.190 nan 0.000 0.429 22 L N 4.666 125.920 121.223 0.052 0.000 2.272 22 L HA 0.591 4.931 4.340 0.000 0.000 0.289 22 L C 0.269 177.277 176.870 0.230 0.000 1.032 22 L CA 0.288 55.175 54.840 0.078 0.000 0.810 22 L CB 1.157 43.125 42.059 -0.151 0.000 1.205 22 L HN 0.780 nan 8.230 nan 0.000 0.422 23 Q N 2.410 122.360 119.800 0.249 0.000 2.337 23 Q HA 0.642 4.982 4.340 0.000 0.000 0.266 23 Q C -0.900 175.109 176.000 0.016 0.000 1.023 23 Q CA -0.707 55.183 55.803 0.146 0.000 0.829 23 Q CB 2.742 31.503 28.738 0.038 0.000 1.306 23 Q HN 0.846 nan 8.270 nan 0.000 0.449 24 C N -0.396 118.772 119.300 -0.220 0.000 2.562 24 C HA 0.796 5.256 4.460 0.000 0.000 0.332 24 C C 0.203 174.948 174.990 -0.409 0.000 1.201 24 C CA -0.621 58.052 59.018 -0.575 0.000 1.803 24 C CB 1.453 28.490 27.740 -1.171 0.000 2.328 24 C HN 0.711 nan 8.230 nan 0.000 0.500 25 T N 2.351 116.656 114.554 -0.415 0.000 2.749 25 T HA 0.662 5.012 4.350 0.000 0.000 0.287 25 T C 0.116 174.555 174.700 -0.435 0.000 0.970 25 T CA 0.165 62.057 62.100 -0.346 0.000 0.980 25 T CB 0.879 69.596 68.868 -0.251 0.000 0.924 25 T HN 1.198 nan 8.240 nan 0.000 0.456 26 A N 3.245 125.744 122.820 -0.536 0.000 2.330 26 A HA 0.747 5.067 4.320 0.000 0.000 0.327 26 A C 0.048 177.369 177.584 -0.437 0.000 1.155 26 A CA -0.745 50.820 52.037 -0.787 0.000 0.803 26 A CB 0.825 18.784 19.000 -1.734 0.000 1.208 26 A HN 0.690 nan 8.150 nan 0.000 0.477 27 T N 3.561 117.973 114.554 -0.237 0.000 2.864 27 T HA 0.537 4.887 4.350 0.000 0.000 0.299 27 T C -0.281 174.469 174.700 0.083 0.000 1.011 27 T CA -0.241 61.826 62.100 -0.055 0.000 0.975 27 T CB 0.408 69.238 68.868 -0.063 0.000 0.962 27 T HN 0.467 nan 8.240 nan 0.000 0.448 32 Q N 0.945 120.733 119.800 -0.020 0.000 2.309 32 Q HA 0.659 4.999 4.340 0.000 0.000 0.264 32 Q C -0.606 175.349 176.000 -0.075 0.000 1.008 32 Q CA -0.572 55.194 55.803 -0.061 0.000 0.853 32 Q CB 1.589 30.287 28.738 -0.068 0.000 1.314 32 Q HN 0.809 nan 8.270 nan 0.000 0.448 33 Q N 1.618 121.335 119.800 -0.139 0.000 2.462 33 Q HA 0.556 4.896 4.340 0.000 0.000 0.285 33 Q C -1.373 174.504 176.000 -0.206 0.000 1.035 33 Q CA -1.194 54.523 55.803 -0.143 0.000 0.799 33 Q CB 1.886 30.559 28.738 -0.108 0.000 1.452 33 Q HN 0.214 nan 8.270 nan 0.000 0.404 34 K N 1.792 122.102 120.400 -0.151 0.000 2.156 34 K HA 0.577 4.897 4.320 0.000 0.000 0.271 34 K C -0.943 175.577 176.600 -0.134 0.000 0.995 34 K CA -0.506 55.689 56.287 -0.154 0.000 0.890 34 K CB 1.260 33.702 32.500 -0.096 0.000 1.073 34 K HN 0.558 nan 8.250 nan 0.000 0.454 35 L N 1.863 122.997 121.223 -0.148 0.000 2.381 35 L HA 0.463 4.803 4.340 0.000 0.000 0.268 35 L C -0.139 176.734 176.870 0.005 0.000 0.997 35 L CA -1.046 53.750 54.840 -0.073 0.000 0.818 35 L CB 1.724 43.715 42.059 -0.112 0.000 1.310 35 L HN 0.718 nan 8.230 nan 0.000 0.416 36 c N 0.877 119.505 118.600 0.046 0.000 2.366 36 c HA 0.731 5.301 4.570 0.000 0.000 0.345 36 c C 0.153 174.295 174.090 0.085 0.000 1.209 36 c CA -1.253 55.129 56.329 0.089 0.000 2.050 36 c CB 0.819 43.370 42.510 0.069 0.000 2.359 36 c HN 0.772 nan 8.230 nan 0.000 0.527 37 L N 3.143 124.428 121.223 0.103 0.000 2.462 37 L HA 0.526 4.866 4.340 0.000 0.000 0.272 37 L C 0.342 177.213 176.870 0.001 0.000 1.166 37 L CA 0.875 55.712 54.840 -0.005 0.000 0.880 37 L CB -0.040 41.892 42.059 -0.212 0.000 1.142 37 L HN 1.118 nan 8.230 nan 0.000 0.473 38 A N 4.262 126.924 122.820 -0.263 0.000 2.479 38 A HA 1.033 5.353 4.320 0.000 0.000 0.296 38 A C -1.064 176.076 177.584 -0.738 0.000 1.121 38 A CA -0.079 51.654 52.037 -0.508 0.000 0.743 38 A CB 1.632 20.137 19.000 -0.826 0.000 1.323 38 A HN 1.361 nan 8.150 nan 0.000 0.415 39 A N 0.132 122.605 122.820 -0.578 0.000 2.608 39 A HA 0.714 5.034 4.320 0.000 0.000 0.292 39 A C -1.383 176.126 177.584 -0.125 0.000 1.066 39 A CA -0.585 51.222 52.037 -0.383 0.000 0.676 39 A CB 1.056 19.758 19.000 -0.496 0.000 1.277 39 A HN 0.734 nan 8.150 nan 0.000 0.413 40 E N -0.049 120.202 120.200 0.085 0.000 2.277 40 E HA 0.481 4.832 4.350 0.000 0.000 0.266 40 E C 0.814 177.439 176.600 0.042 0.000 0.901 40 E CA -0.481 55.990 56.400 0.119 0.000 0.782 40 E CB 2.021 31.825 29.700 0.173 0.000 1.228 40 E HN 0.811 nan 8.360 nan 0.000 0.424 41 G N 1.110 109.955 108.800 0.075 0.000 2.448 41 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 41 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 41 G C 0.758 175.681 174.900 0.039 0.000 1.135 41 G CA 0.601 45.731 45.100 0.050 0.000 0.784 41 G HN 0.419 nan 8.290 nan 0.000 0.543 42 F N 0.222 120.198 119.950 0.044 0.000 2.375 42 F HA 0.626 5.153 4.527 0.000 0.000 0.313 42 F C 1.432 177.253 175.800 0.035 0.000 1.176 42 F CA -0.476 57.544 58.000 0.033 0.000 1.142 42 F CB -0.401 38.615 39.000 0.028 0.000 1.275 42 F HN 1.068 nan 8.300 nan 0.000 0.544 43 G N 0.773 109.587 108.800 0.024 0.000 2.553 43 G HA2 -0.167 3.793 3.960 0.000 0.000 0.242 43 G HA3 -0.167 3.793 3.960 0.000 0.000 0.242 43 G C 0.337 175.253 174.900 0.028 0.000 1.277 43 G CA 0.730 45.843 45.100 0.021 0.000 0.910 43 G HN 2.302 nan 8.290 nan 0.000 0.576 44 N N 1.083 119.802 118.700 0.031 0.000 2.461 44 N HA 0.048 4.788 4.740 0.000 0.000 0.188 44 N C 1.339 176.879 175.510 0.050 0.000 1.134 44 N CA 1.136 54.208 53.050 0.037 0.000 0.878 44 N CB -0.077 38.431 38.487 0.035 0.000 0.972 44 N HN 0.966 nan 8.380 nan 0.000 0.456 45 R N -1.473 119.062 120.500 0.058 0.000 3.994 45 R HA -0.159 4.181 4.340 0.000 0.000 0.403 45 R C -0.650 175.695 176.300 0.075 0.000 1.126 45 R CA 0.541 56.673 56.100 0.054 0.000 1.143 45 R CB -2.676 27.646 30.300 0.037 0.000 1.695 45 R HN 0.398 nan 8.270 nan 0.000 0.555 46 L N 1.322 122.612 121.223 0.111 0.000 2.416 46 L HA 0.136 4.476 4.340 0.000 0.000 0.272 46 L C 1.242 178.235 176.870 0.206 0.000 1.161 46 L CA -0.299 54.625 54.840 0.139 0.000 0.845 46 L CB 0.658 42.799 42.059 0.136 0.000 1.119 46 L HN 0.041 nan 8.230 nan 0.000 0.464 47 C N 3.470 122.854 119.300 0.141 0.000 2.652 47 C HA 0.389 4.849 4.460 0.000 0.000 0.412 47 C C 0.351 175.475 174.990 0.224 0.000 1.294 47 C CA -0.509 58.556 59.018 0.078 0.000 2.127 47 C CB -0.741 27.000 27.740 0.001 0.000 2.691 47 C HN 0.664 nan 8.230 nan 0.000 0.615 48 F N 0.231 120.239 119.950 0.097 0.000 2.894 48 F HA 0.886 5.413 4.527 0.001 0.000 0.332 48 F C -1.341 174.529 175.800 0.116 0.000 1.192 48 F CA -1.517 56.555 58.000 0.119 0.000 0.980 48 F CB 0.737 39.797 39.000 0.100 0.000 1.448 48 F HN 0.211 nan 8.300 nan 0.000 0.514 49 L N 1.014 122.426 121.223 0.315 0.000 2.386 49 L HA 0.497 4.837 4.340 0.000 0.000 0.271 49 L C -1.070 175.950 176.870 0.250 0.000 0.993 49 L CA -0.606 54.340 54.840 0.177 0.000 0.819 49 L CB 2.138 44.306 42.059 0.182 0.000 1.294 49 L HN 0.772 nan 8.230 nan 0.000 0.414 50 E N 1.704 121.993 120.200 0.148 0.000 2.158 50 E HA 0.366 4.716 4.350 0.000 0.000 0.271 50 E C -0.915 175.740 176.600 0.091 0.000 0.911 50 E CA -0.553 55.944 56.400 0.161 0.000 0.767 50 E CB 1.700 31.490 29.700 0.150 0.000 1.120 50 E HN 0.546 nan 8.360 nan 0.000 0.405 51 S N 2.402 118.154 115.700 0.087 0.000 2.560 51 S HA 0.087 4.557 4.470 0.000 0.000 0.284 51 S C 0.107 174.727 174.600 0.032 0.000 1.327 51 S CA -0.023 58.203 58.200 0.044 0.000 1.055 51 S CB 0.721 63.956 63.200 0.057 0.000 0.868 51 S HN 0.640 nan 8.310 nan 0.000 0.506 52 T N -0.449 114.109 114.554 0.007 0.000 2.950 52 T HA 0.627 4.978 4.350 0.000 0.000 0.288 52 T C 0.143 174.843 174.700 0.000 0.000 1.035 52 T CA -0.981 61.123 62.100 0.006 0.000 1.028 52 T CB 1.143 70.010 68.868 -0.002 0.000 1.109 52 T HN 0.563 nan 8.240 nan 0.000 0.514 53 S N 1.284 116.985 115.700 0.002 0.000 2.572 53 S HA 0.142 4.612 4.470 0.000 0.000 0.279 53 S C 0.982 175.577 174.600 -0.008 0.000 1.341 53 S CA -0.723 57.477 58.200 0.001 0.000 1.043 53 S CB 0.179 63.381 63.200 0.002 0.000 0.887 53 S HN 0.695 nan 8.310 nan 0.000 0.516 54 N N 2.213 120.909 118.700 -0.007 0.000 2.188 54 N HA -0.098 4.642 4.740 0.000 0.000 0.184 54 N C 2.247 177.748 175.510 -0.014 0.000 1.018 54 N CA 1.496 54.538 53.050 -0.013 0.000 0.858 54 N CB -0.865 37.616 38.487 -0.010 0.000 0.989 54 N HN 0.876 nan 8.380 nan 0.000 0.426 55 S N 1.271 116.966 115.700 -0.010 0.000 2.325 55 S HA -0.068 4.403 4.470 0.000 0.000 0.213 55 S C 2.164 176.758 174.600 -0.011 0.000 1.031 55 S CA 2.255 60.449 58.200 -0.010 0.000 0.984 55 S CB -0.503 62.693 63.200 -0.007 0.000 0.939 55 S HN 0.374 nan 8.310 nan 0.000 0.438 56 K N 0.244 120.639 120.400 -0.009 0.000 2.352 56 K HA 0.261 4.581 4.320 0.000 0.000 0.194 56 K C 0.686 177.281 176.600 -0.009 0.000 1.038 56 K CA 0.704 56.986 56.287 -0.008 0.000 1.023 56 K CB -0.455 32.042 32.500 -0.005 0.000 0.840 56 K HN 0.504 nan 8.250 nan 0.000 0.519 57 N N -0.503 118.191 118.700 -0.010 0.000 2.747 57 N HA -0.118 4.622 4.740 0.000 0.000 0.249 57 N C -0.559 174.950 175.510 -0.002 0.000 1.107 57 N CA 0.889 53.933 53.050 -0.010 0.000 0.707 57 N CB -2.211 36.267 38.487 -0.015 0.000 1.054 57 N HN 0.284 nan 8.380 nan 0.000 0.555 58 V N 2.103 122.017 119.914 0.001 0.000 2.498 58 V HA 0.285 4.405 4.120 0.000 0.000 0.279 58 V C -1.612 174.489 176.094 0.011 0.000 1.048 58 V CA -1.037 61.267 62.300 0.005 0.000 0.967 58 V CB 1.491 33.316 31.823 0.003 0.000 0.988 58 V HN 0.015 nan 8.190 nan 0.000 0.473 59 P HA 0.248 nan 4.420 nan 0.000 0.276 59 P C -2.335 174.980 177.300 0.025 0.000 1.230 59 P CA -1.758 61.357 63.100 0.026 0.000 0.776 59 P CB 0.673 32.392 31.700 0.033 0.000 0.888 60 P HA -0.147 nan 4.420 nan 0.000 0.216 60 P C 0.270 177.587 177.300 0.029 0.000 1.150 60 P CA 1.774 64.891 63.100 0.028 0.000 0.843 60 P CB 0.141 31.861 31.700 0.034 0.000 0.787 61 D N -1.001 119.423 120.400 0.040 0.000 2.461 61 D HA 0.091 4.731 4.640 0.000 0.000 0.240 61 D C 0.570 176.888 176.300 0.030 0.000 1.094 61 D CA -0.514 53.510 54.000 0.039 0.000 0.868 61 D CB 0.739 41.577 40.800 0.064 0.000 1.062 61 D HN -0.236 nan 8.370 nan 0.000 0.530 62 L N 3.849 125.078 121.223 0.009 0.000 2.095 62 L HA -0.047 4.294 4.340 0.000 0.000 0.204 62 L C 2.184 179.036 176.870 -0.031 0.000 1.080 62 L CA 1.924 56.761 54.840 -0.006 0.000 0.759 62 L CB -0.736 41.315 42.059 -0.013 0.000 0.914 62 L HN 0.469 nan 8.230 nan 0.000 0.439 63 S N 0.567 116.242 115.700 -0.043 0.000 2.370 63 S HA -0.268 4.202 4.470 0.000 0.000 0.226 63 S C 2.111 176.634 174.600 -0.128 0.000 1.033 63 S CA 1.655 59.797 58.200 -0.096 0.000 1.011 63 S CB -1.428 61.722 63.200 -0.083 0.000 0.852 63 S HN 0.650 nan 8.310 nan 0.000 0.457 64 I N -0.955 119.600 120.570 -0.026 0.000 2.614 64 I HA 0.039 4.210 4.170 0.000 0.000 0.258 64 I C 1.747 177.861 176.117 -0.006 0.000 1.189 64 I CA 0.880 62.209 61.300 0.049 0.000 1.462 64 I CB -0.837 37.234 38.000 0.119 0.000 1.092 64 I HN 0.294 nan 8.210 nan 0.000 0.442 65 c N 1.532 120.113 118.600 -0.032 0.000 2.625 65 c HA 0.241 4.811 4.570 0.000 0.000 0.285 65 c C 0.952 175.054 174.090 0.021 0.000 1.279 65 c CA 0.024 56.366 56.329 0.022 0.000 1.698 65 c CB -1.591 40.943 42.510 0.040 0.000 1.821 65 c HN 0.435 nan 8.230 nan 0.000 0.600 66 T N 1.455 115.904 114.554 -0.175 0.000 2.743 66 T HA 0.532 4.882 4.350 0.000 0.000 0.292 66 T C -0.686 173.777 174.700 -0.396 0.000 0.972 66 T CA 0.271 62.255 62.100 -0.193 0.000 0.967 66 T CB 0.544 69.289 68.868 -0.206 0.000 0.926 66 T HN 0.119 nan 8.240 nan 0.000 0.459 67 F N 1.468 121.368 119.950 -0.085 0.000 2.577 67 F HA 0.640 5.167 4.527 0.000 0.000 0.318 67 F C -0.172 175.581 175.800 -0.078 0.000 1.065 67 F CA -1.084 56.869 58.000 -0.079 0.000 0.929 67 F CB 1.788 40.747 39.000 -0.069 0.000 1.237 67 F HN 0.183 nan 8.300 nan 0.000 0.468 68 V N 3.335 123.319 119.914 0.117 0.000 2.513 68 V HA 0.360 4.480 4.120 0.000 0.000 0.299 68 V C -0.279 175.863 176.094 0.079 0.000 1.035 68 V CA -0.967 61.369 62.300 0.060 0.000 0.889 68 V CB 1.858 33.684 31.823 0.005 0.000 0.988 68 V HN 0.479 nan 8.190 nan 0.000 0.440 69 L N 3.771 125.027 121.223 0.054 0.000 2.433 69 L HA 0.289 4.629 4.340 0.000 0.000 0.284 69 L C 1.402 178.303 176.870 0.052 0.000 1.120 69 L CA 0.304 55.173 54.840 0.047 0.000 0.879 69 L CB 0.082 42.162 42.059 0.035 0.000 1.232 69 L HN 0.796 nan 8.230 nan 0.000 0.454 70 E N 2.087 122.326 120.200 0.066 0.000 2.033 70 E HA -0.030 4.320 4.350 0.000 0.000 0.189 70 E C 0.333 176.966 176.600 0.054 0.000 0.979 70 E CA 0.728 57.170 56.400 0.070 0.000 0.802 70 E CB 0.524 30.305 29.700 0.135 0.000 0.763 70 E HN 0.560 nan 8.360 nan 0.000 0.449 71 Q N -0.246 119.579 119.800 0.042 0.000 2.351 71 Q HA 0.397 4.737 4.340 0.000 0.000 0.273 71 Q C -1.259 174.847 176.000 0.177 0.000 1.077 71 Q CA -0.480 55.393 55.803 0.117 0.000 0.843 71 Q CB 2.160 31.032 28.738 0.222 0.000 1.367 71 Q HN -0.027 nan 8.270 nan 0.000 0.449 72 S N 1.567 117.390 115.700 0.206 0.000 2.620 72 S HA 0.551 5.021 4.470 0.000 0.000 0.244 72 S C -1.193 173.555 174.600 0.246 0.000 1.192 72 S CA -0.380 57.967 58.200 0.245 0.000 1.148 72 S CB -0.037 63.273 63.200 0.183 0.000 1.106 72 S HN 0.418 nan 8.310 nan 0.000 0.474 73 L N 3.074 124.410 121.223 0.189 0.000 2.330 73 L HA 0.655 4.995 4.340 0.000 0.000 0.271 73 L C 0.679 177.308 176.870 -0.403 0.000 1.013 73 L CA -0.980 53.820 54.840 -0.067 0.000 0.816 73 L CB 2.056 44.027 42.059 -0.147 0.000 1.287 73 L HN 0.652 nan 8.230 nan 0.000 0.435 74 S N 0.094 115.356 115.700 -0.730 0.000 2.585 74 S HA 0.182 4.653 4.470 0.000 0.000 0.273 74 S C 1.102 175.492 174.600 -0.350 0.000 1.339 74 S CA -0.852 56.873 58.200 -0.791 0.000 1.028 74 S CB 1.431 64.298 63.200 -0.555 0.000 0.906 74 S HN 0.349 nan 8.310 nan 0.000 0.528 75 V N 2.379 122.158 119.914 -0.225 0.000 2.287 75 V HA -0.199 3.921 4.120 0.000 0.000 0.248 75 V C 2.964 178.964 176.094 -0.157 0.000 1.053 75 V CA 2.302 64.513 62.300 -0.149 0.000 1.027 75 V CB -1.061 30.722 31.823 -0.067 0.000 0.646 75 V HN 0.947 nan 8.190 nan 0.000 0.447 76 R N -0.018 120.404 120.500 -0.131 0.000 2.096 76 R HA -0.236 4.104 4.340 0.000 0.000 0.240 76 R C 2.318 178.543 176.300 -0.124 0.000 1.139 76 R CA 1.983 58.020 56.100 -0.105 0.000 0.952 76 R CB -0.551 29.702 30.300 -0.078 0.000 0.854 76 R HN 0.522 nan 8.270 nan 0.000 0.436 77 A N 0.836 123.564 122.820 -0.153 0.000 1.972 77 A HA -0.166 4.154 4.320 0.000 0.000 0.219 77 A C 2.030 179.503 177.584 -0.185 0.000 1.169 77 A CA 1.182 53.130 52.037 -0.149 0.000 0.635 77 A CB -0.443 18.466 19.000 -0.152 0.000 0.810 77 A HN 0.384 nan 8.150 nan 0.000 0.446 78 L N -0.208 120.858 121.223 -0.262 0.000 2.044 78 L HA -0.143 4.197 4.340 0.000 0.000 0.205 78 L C 2.391 179.108 176.870 -0.256 0.000 1.075 78 L CA 2.262 56.876 54.840 -0.377 0.000 0.747 78 L CB -0.681 41.027 42.059 -0.585 0.000 0.903 78 L HN 0.495 nan 8.230 nan 0.000 0.435 79 Q N -0.700 118.984 119.800 -0.193 0.000 2.224 79 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 79 Q C 2.053 177.999 176.000 -0.089 0.000 0.970 79 Q CA 1.424 57.148 55.803 -0.131 0.000 0.865 79 Q CB -0.221 28.453 28.738 -0.106 0.000 0.922 79 Q HN 0.663 nan 8.270 nan 0.000 0.445 80 E N 1.010 121.159 120.200 -0.084 0.000 2.072 80 E HA -0.163 4.188 4.350 0.000 0.000 0.191 80 E C 1.992 178.574 176.600 -0.030 0.000 0.985 80 E CA 0.747 57.114 56.400 -0.054 0.000 0.801 80 E CB 0.046 29.713 29.700 -0.055 0.000 0.750 80 E HN 0.352 nan 8.360 nan 0.000 0.452 81 M N 0.346 119.929 119.600 -0.028 0.000 2.086 81 M HA -0.190 4.290 4.480 0.000 0.000 0.261 81 M C 2.395 178.770 176.300 0.125 0.000 1.067 81 M CA 1.347 56.680 55.300 0.056 0.000 1.116 81 M CB -0.151 32.475 32.600 0.044 0.000 1.348 81 M HN 0.168 nan 8.290 nan 0.000 0.407 82 L N -0.576 120.684 121.223 0.063 0.000 2.027 82 L HA -0.150 4.190 4.340 0.000 0.000 0.206 82 L C 2.804 179.644 176.870 -0.050 0.000 1.074 82 L CA 1.146 55.977 54.840 -0.016 0.000 0.745 82 L CB -0.901 41.106 42.059 -0.086 0.000 0.898 82 L HN 0.293 nan 8.230 nan 0.000 0.433 83 A N 0.319 123.113 122.820 -0.043 0.000 1.917 83 A HA -0.251 4.069 4.320 0.000 0.000 0.219 83 A C 2.007 179.574 177.584 -0.027 0.000 1.182 83 A CA 2.178 54.190 52.037 -0.041 0.000 0.633 83 A CB -0.662 18.314 19.000 -0.039 0.000 0.819 83 A HN 0.446 nan 8.150 nan 0.000 0.448 84 N N -0.292 118.403 118.700 -0.007 0.000 2.289 84 N HA -0.109 4.631 4.740 0.000 0.000 0.184 84 N C 1.805 177.319 175.510 0.006 0.000 1.016 84 N CA 1.906 54.960 53.050 0.006 0.000 0.872 84 N CB -0.600 37.903 38.487 0.026 0.000 0.973 84 N HN 0.740 nan 8.380 nan 0.000 0.433 85 T N -2.577 111.974 114.554 -0.004 0.000 3.067 85 T HA 0.131 4.481 4.350 0.000 0.000 0.261 85 T C 1.100 175.761 174.700 -0.065 0.000 1.110 85 T CA -0.023 62.057 62.100 -0.034 0.000 1.113 85 T CB -0.350 68.456 68.868 -0.103 0.000 0.917 85 T HN -0.206 nan 8.240 nan 0.000 0.499 111 R N 1.282 121.790 120.500 0.014 0.000 2.438 111 R HA 0.644 4.985 4.340 0.000 0.000 0.287 111 R C 0.646 176.940 176.300 -0.009 0.000 1.077 111 R CA 0.279 56.381 56.100 0.003 0.000 1.034 111 R CB -0.502 29.809 30.300 0.019 0.000 0.993 111 R HN 0.911 nan 8.270 nan 0.000 0.459 112 T N 3.146 117.673 114.554 -0.045 0.000 2.928 112 T HA 0.240 4.590 4.350 0.000 0.000 0.305 112 T C 0.363 175.000 174.700 -0.106 0.000 1.035 112 T CA -0.174 61.880 62.100 -0.077 0.000 1.145 112 T CB 0.366 69.129 68.868 -0.175 0.000 0.963 112 T HN 0.389 nan 8.240 nan 0.000 0.545 113 L N 3.504 124.670 121.223 -0.094 0.000 2.416 113 L HA 0.361 4.702 4.340 0.000 0.000 0.272 113 L C -0.002 176.714 176.870 -0.257 0.000 1.161 113 L CA 0.487 55.246 54.840 -0.135 0.000 0.845 113 L CB 0.144 42.143 42.059 -0.099 0.000 1.119 113 L HN 0.486 nan 8.230 nan 0.000 0.464 114 L N 3.192 124.207 121.223 -0.346 0.000 2.354 114 L HA 0.423 4.763 4.340 0.000 0.000 0.269 114 L C -0.868 175.832 176.870 -0.282 0.000 1.005 114 L CA -1.105 53.495 54.840 -0.400 0.000 0.819 114 L CB 1.360 43.079 42.059 -0.566 0.000 1.311 114 L HN 0.300 nan 8.230 nan 0.000 0.423 115 Y N 1.158 121.408 120.300 -0.083 0.000 2.620 115 Y HA 0.279 4.829 4.550 0.000 0.000 0.330 115 Y C 1.363 177.246 175.900 -0.029 0.000 1.186 115 Y CA 1.607 59.684 58.100 -0.038 0.000 1.467 115 Y CB 0.614 39.061 38.460 -0.022 0.000 1.262 115 Y HN 0.854 nan 8.280 nan 0.000 0.550 116 G N 1.013 109.871 108.800 0.095 0.000 2.258 116 G HA2 -0.268 3.692 3.960 0.000 0.000 0.233 116 G HA3 -0.268 3.692 3.960 0.000 0.000 0.233 116 G C -0.011 174.981 174.900 0.155 0.000 1.006 116 G CA -0.215 44.897 45.100 0.020 0.000 0.620 116 G HN 0.671 nan 8.290 nan 0.000 0.511 117 H N 1.168 120.249 119.070 0.018 0.000 2.679 117 H HA 0.676 5.232 4.556 0.000 0.000 0.369 117 H C 0.809 176.207 175.328 0.116 0.000 1.178 117 H CA 0.671 56.749 56.048 0.050 0.000 1.419 117 H CB 1.210 30.994 29.762 0.037 0.000 1.458 117 H HN 0.644 nan 8.280 nan 0.000 0.605 118 A N 2.862 125.808 122.820 0.210 0.000 2.301 118 A HA 0.586 4.906 4.320 0.000 0.000 0.312 118 A C -0.173 177.686 177.584 0.458 0.000 1.182 118 A CA -0.610 51.623 52.037 0.327 0.000 0.826 118 A CB -0.048 19.119 19.000 0.278 0.000 1.134 118 A HN 0.714 nan 8.150 nan 0.000 0.501 119 I N -0.589 120.239 120.570 0.430 0.000 2.892 119 I HA 0.784 4.954 4.170 0.000 0.000 0.306 119 I C -1.345 174.801 176.117 0.048 0.000 1.078 119 I CA -1.184 60.276 61.300 0.266 0.000 1.032 119 I CB 1.786 39.885 38.000 0.164 0.000 1.229 119 I HN 0.425 nan 8.210 nan 0.000 0.435 120 L N 4.767 125.881 121.223 -0.182 0.000 2.307 120 L HA 0.582 4.922 4.340 0.000 0.000 0.284 120 L C -0.969 175.894 176.870 -0.012 0.000 1.023 120 L CA -0.405 54.233 54.840 -0.338 0.000 0.810 120 L CB 1.536 43.230 42.059 -0.609 0.000 1.231 120 L HN 0.587 nan 8.230 nan 0.000 0.423 121 L N 5.069 126.348 121.223 0.094 0.000 2.324 121 L HA 0.509 4.849 4.340 0.000 0.000 0.274 121 L C -0.014 177.016 176.870 0.266 0.000 1.012 121 L CA -0.331 54.579 54.840 0.116 0.000 0.859 121 L CB 1.107 43.091 42.059 -0.125 0.000 1.224 121 L HN 0.544 nan 8.230 nan 0.000 0.429 122 R N 2.118 122.712 120.500 0.157 0.000 2.390 122 R HA 0.160 4.501 4.340 0.000 0.000 0.291 122 R C -0.200 176.110 176.300 0.016 0.000 1.070 122 R CA -0.487 55.511 56.100 -0.169 0.000 1.014 122 R CB 0.578 30.698 30.300 -0.301 0.000 1.007 122 R HN 0.545 nan 8.270 nan 0.000 0.466 123 H N 3.070 121.984 119.070 -0.261 0.000 2.864 123 H HA 0.009 4.565 4.556 0.000 0.000 0.281 123 H C 0.804 175.902 175.328 -0.383 0.000 1.093 123 H CA 0.218 55.936 56.048 -0.549 0.000 1.453 123 H CB 1.138 30.586 29.762 -0.524 0.000 1.462 123 H HN 0.863 nan 8.280 nan 0.000 0.480 124 S N 3.385 118.747 115.700 -0.563 0.000 2.368 124 S HA -0.239 4.231 4.470 0.000 0.000 0.225 124 S C 2.484 176.861 174.600 -0.372 0.000 1.030 124 S CA 1.323 59.300 58.200 -0.372 0.000 0.999 124 S CB -1.220 61.819 63.200 -0.269 0.000 0.844 124 S HN 0.689 nan 8.310 nan 0.000 0.459 125 Y N 1.973 121.945 120.300 -0.548 0.000 2.224 125 Y HA -0.018 4.533 4.550 0.000 0.000 0.289 125 Y C 3.097 178.877 175.900 -0.200 0.000 1.146 125 Y CA 1.828 59.718 58.100 -0.351 0.000 1.182 125 Y CB -1.283 36.966 38.460 -0.352 0.000 0.983 125 Y HN 0.767 nan 8.280 nan 0.000 0.524 126 S N -2.342 113.265 115.700 -0.154 0.000 2.502 126 S HA 0.389 4.859 4.470 0.000 0.000 0.215 126 S C 1.852 176.422 174.600 -0.050 0.000 1.009 126 S CA 0.929 59.130 58.200 0.002 0.000 0.908 126 S CB 0.063 63.362 63.200 0.165 0.000 0.801 126 S HN 2.022 nan 8.310 nan 0.000 0.505 127 G N 1.301 110.024 108.800 -0.129 0.000 2.184 127 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 127 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 127 G C 0.057 174.793 174.900 -0.273 0.000 0.975 127 G CA 0.761 45.757 45.100 -0.174 0.000 0.642 127 G HN 0.515 nan 8.290 nan 0.000 0.536 128 M N -1.160 118.313 119.600 -0.211 0.000 2.527 128 M HA 0.700 5.180 4.480 0.000 0.000 0.283 128 M C -0.125 175.975 176.300 -0.334 0.000 1.188 128 M CA -0.784 54.411 55.300 -0.176 0.000 0.941 128 M CB 1.068 33.672 32.600 0.006 0.000 1.498 128 M HN 0.063 nan 8.290 nan 0.000 0.510 129 Y N 0.238 120.593 120.300 0.092 0.000 2.446 129 Y HA 0.431 4.981 4.550 0.000 0.000 0.345 129 Y C -0.589 175.393 175.900 0.136 0.000 0.984 129 Y CA -1.010 57.153 58.100 0.106 0.000 1.058 129 Y CB 1.277 39.758 38.460 0.036 0.000 1.220 129 Y HN 0.398 nan 8.280 nan 0.000 0.455 130 L N 3.742 125.154 121.223 0.314 0.000 2.534 130 L HA 0.207 4.547 4.340 0.000 0.000 0.271 130 L C -0.497 176.630 176.870 0.429 0.000 1.178 130 L CA 0.422 55.398 54.840 0.228 0.000 0.907 130 L CB -0.353 41.647 42.059 -0.098 0.000 1.164 130 L HN 0.806 nan 8.230 nan 0.000 0.482 131 C N 5.784 125.312 119.300 0.380 0.000 2.535 131 C HA 0.411 4.872 4.460 0.000 0.000 0.319 131 C C -0.083 175.097 174.990 0.316 0.000 1.171 131 C CA -1.269 57.935 59.018 0.310 0.000 1.394 131 C CB 0.603 28.446 27.740 0.171 0.000 1.990 131 C HN 0.990 nan 8.230 nan 0.000 0.466 132 C N 7.709 127.101 119.300 0.153 0.000 2.464 132 C HA 0.549 5.009 4.460 0.000 0.000 0.370 132 C C 0.109 175.096 174.990 -0.004 0.000 1.267 132 C CA -0.298 58.774 59.018 0.090 0.000 1.781 132 C CB -1.900 25.747 27.740 -0.154 0.000 2.431 132 C HN 0.804 nan 8.230 nan 0.000 0.556 133 L N 5.927 127.164 121.223 0.023 0.000 2.399 133 L HA 0.380 4.720 4.340 0.000 0.000 0.265 133 L C 1.397 178.073 176.870 -0.323 0.000 1.089 133 L CA -0.161 54.631 54.840 -0.081 0.000 0.802 133 L CB 1.378 43.435 42.059 -0.003 0.000 1.180 133 L HN 0.797 nan 8.230 nan 0.000 0.454 134 S N -1.735 113.732 115.700 -0.388 0.000 2.701 134 S HA 0.014 4.484 4.470 0.000 0.000 0.220 134 S C 0.546 174.886 174.600 -0.433 0.000 0.954 134 S CA -0.149 57.652 58.200 -0.664 0.000 0.936 134 S CB -0.833 62.129 63.200 -0.397 0.000 0.777 134 S HN 0.769 nan 8.310 nan 0.000 0.518 135 T N -0.760 113.694 114.554 -0.167 0.000 2.807 135 T HA 0.651 5.001 4.350 0.000 0.000 0.279 135 T C -0.016 174.799 174.700 0.191 0.000 0.993 135 T CA -0.617 61.502 62.100 0.031 0.000 0.970 135 T CB 1.639 70.518 68.868 0.018 0.000 0.950 135 T HN 0.065 nan 8.240 nan 0.000 0.441 144 A N -0.311 122.275 122.820 -0.390 0.000 2.320 144 A HA 0.885 5.205 4.320 0.000 0.000 0.334 144 A C -0.847 176.521 177.584 -0.359 0.000 1.147 144 A CA -0.511 51.275 52.037 -0.418 0.000 0.820 144 A CB 0.753 19.669 19.000 -0.139 0.000 1.218 144 A HN 0.901 nan 8.150 nan 0.000 0.482 145 F N 0.363 120.289 119.950 -0.039 0.000 2.483 145 F HA 0.400 4.927 4.527 0.000 0.000 0.329 145 F C 0.405 176.237 175.800 0.054 0.000 1.064 145 F CA -1.020 56.980 58.000 0.002 0.000 0.986 145 F CB 0.959 39.952 39.000 -0.013 0.000 1.218 145 F HN 0.461 nan 8.300 nan 0.000 0.484 146 D N 0.626 121.192 120.400 0.276 0.000 2.339 146 D HA 0.370 5.011 4.640 0.000 0.000 0.245 146 D C -0.626 175.794 176.300 0.200 0.000 1.115 146 D CA 0.134 54.248 54.000 0.191 0.000 0.917 146 D CB 1.696 42.577 40.800 0.136 0.000 1.192 146 D HN 0.072 nan 8.370 nan 0.000 0.428 147 V N 1.010 121.034 119.914 0.183 0.000 2.448 147 V HA 0.784 4.904 4.120 0.000 0.000 0.295 147 V C 0.737 176.911 176.094 0.132 0.000 1.025 147 V CA -0.411 62.000 62.300 0.185 0.000 0.859 147 V CB 1.551 33.470 31.823 0.161 0.000 0.988 147 V HN 0.680 nan 8.190 nan 0.000 0.431 148 G N 3.416 112.294 108.800 0.131 0.000 2.645 148 G HA2 0.675 4.635 3.960 0.000 0.000 0.292 148 G HA3 0.675 4.635 3.960 0.000 0.000 0.292 148 G C -1.610 173.350 174.900 0.100 0.000 1.415 148 G CA -0.897 44.262 45.100 0.097 0.000 0.785 148 G HN 0.566 nan 8.290 nan 0.000 0.483 149 L N 0.107 121.370 121.223 0.066 0.000 2.357 149 L HA 0.676 5.016 4.340 0.000 0.000 0.273 149 L C 0.180 177.105 176.870 0.091 0.000 1.080 149 L CA -0.528 54.356 54.840 0.073 0.000 0.803 149 L CB 1.694 43.752 42.059 -0.002 0.000 1.174 149 L HN 0.586 nan 8.230 nan 0.000 0.443 150 Q N 0.643 120.523 119.800 0.133 0.000 2.340 150 Q HA 0.190 4.530 4.340 0.000 0.000 0.276 150 Q C 0.039 176.147 176.000 0.179 0.000 1.048 150 Q CA -0.554 55.326 55.803 0.128 0.000 0.832 150 Q CB 2.328 31.135 28.738 0.114 0.000 1.373 150 Q HN 0.647 nan 8.270 nan 0.000 0.409 151 E N 1.122 121.404 120.200 0.136 0.000 2.033 151 E HA -0.187 4.163 4.350 0.000 0.000 0.199 151 E C 0.063 176.787 176.600 0.207 0.000 1.011 151 E CA 1.759 58.254 56.400 0.157 0.000 0.815 151 E CB 0.169 29.928 29.700 0.099 0.000 0.755 151 E HN 0.664 nan 8.360 nan 0.000 0.451 152 D N -0.840 119.638 120.400 0.130 0.000 2.277 152 D HA -0.001 4.639 4.640 0.000 0.000 0.250 152 D C 0.526 176.845 176.300 0.031 0.000 1.032 152 D CA 0.095 54.148 54.000 0.090 0.000 0.947 152 D CB 1.698 42.530 40.800 0.053 0.000 1.159 152 D HN 0.032 nan 8.370 nan 0.000 0.460 153 T N -2.870 111.703 114.554 0.031 0.000 3.044 153 T HA 0.061 4.411 4.350 0.000 0.000 0.260 153 T C 0.819 175.721 174.700 0.337 0.000 1.019 153 T CA 0.089 62.214 62.100 0.041 0.000 0.921 153 T CB -0.565 68.212 68.868 -0.153 0.000 1.053 153 T HN 0.508 nan 8.240 nan 0.000 0.533 154 T N 0.141 114.764 114.554 0.115 0.000 3.185 154 T HA 0.594 4.944 4.350 0.000 0.000 0.287 154 T C 0.550 175.132 174.700 -0.196 0.000 1.051 154 T CA 0.206 62.137 62.100 -0.282 0.000 1.051 154 T CB -0.528 67.990 68.868 -0.583 0.000 1.034 154 T HN 0.968 nan 8.240 nan 0.000 0.685 155 G N 2.780 111.544 108.800 -0.059 0.000 2.359 155 G HA2 0.089 4.050 3.960 0.000 0.000 0.314 155 G HA3 0.089 4.050 3.960 0.000 0.000 0.314 155 G C -0.214 174.774 174.900 0.146 0.000 1.364 155 G CA -0.581 44.508 45.100 -0.019 0.000 0.978 155 G HN 0.343 nan 8.290 nan 0.000 0.615 156 E N -0.214 120.025 120.200 0.065 0.000 2.385 156 E HA 0.199 4.549 4.350 0.000 0.000 0.194 156 E C 2.552 179.211 176.600 0.098 0.000 1.013 156 E CA 0.713 57.178 56.400 0.108 0.000 0.866 156 E CB 0.288 29.970 29.700 -0.030 0.000 0.832 156 E HN 0.641 nan 8.360 nan 0.000 0.500 157 A N 0.685 123.512 122.820 0.012 0.000 1.940 157 A HA -0.210 4.110 4.320 0.000 0.000 0.219 157 A C 2.123 179.612 177.584 -0.159 0.000 1.176 157 A CA 1.090 53.067 52.037 -0.100 0.000 0.631 157 A CB -0.695 18.262 19.000 -0.070 0.000 0.814 157 A HN 0.368 nan 8.150 nan 0.000 0.446 158 C N -2.312 116.955 119.300 -0.054 0.000 2.576 158 C HA 0.138 4.598 4.460 0.000 0.000 0.267 158 C C 0.245 175.059 174.990 -0.293 0.000 1.364 158 C CA -1.116 57.831 59.018 -0.119 0.000 1.723 158 C CB -1.998 25.633 27.740 -0.181 0.000 1.778 158 C HN 0.619 nan 8.230 nan 0.000 0.572 159 W N -0.485 120.660 121.300 -0.258 0.000 2.520 159 W HA 0.495 5.155 4.660 0.000 0.000 0.323 159 W C -0.607 175.670 176.519 -0.404 0.000 1.062 159 W CA -0.571 56.677 57.345 -0.162 0.000 1.215 159 W CB 0.446 29.860 29.460 -0.076 0.000 1.340 159 W HN 0.150 nan 8.180 nan 0.000 0.516 160 W N 2.144 123.577 121.300 0.223 0.000 2.715 160 W HA 0.444 5.104 4.660 0.000 0.000 0.331 160 W C -0.147 176.490 176.519 0.198 0.000 1.031 160 W CA -0.972 56.460 57.345 0.146 0.000 1.237 160 W CB 1.638 31.120 29.460 0.037 0.000 1.378 160 W HN 0.168 nan 8.180 nan 0.000 0.454 161 T N 0.611 115.409 114.554 0.407 0.000 2.882 161 T HA 0.542 4.893 4.350 0.000 0.000 0.287 161 T C -0.586 174.406 174.700 0.487 0.000 0.992 161 T CA -0.650 61.686 62.100 0.393 0.000 1.076 161 T CB 1.462 70.556 68.868 0.378 0.000 0.961 161 T HN 0.355 nan 8.240 nan 0.000 0.490 162 I N 2.075 122.852 120.570 0.345 0.000 2.325 162 I HA 0.507 4.677 4.170 0.000 0.000 0.291 162 I C -1.026 175.298 176.117 0.344 0.000 1.019 162 I CA -0.325 61.184 61.300 0.349 0.000 1.302 162 I CB 0.136 38.245 38.000 0.181 0.000 1.401 162 I HN 0.701 nan 8.210 nan 0.000 0.485 163 H N 7.265 126.553 119.070 0.364 0.000 2.622 163 H HA 0.621 5.177 4.556 0.000 0.000 0.363 163 H C -2.515 172.993 175.328 0.301 0.000 1.151 163 H CA -2.001 54.250 56.048 0.337 0.000 1.184 163 H CB 1.276 31.192 29.762 0.256 0.000 1.643 163 H HN 0.460 nan 8.280 nan 0.000 0.531 164 P HA 0.066 nan 4.420 nan 0.000 0.274 164 P C 0.183 177.504 177.300 0.035 0.000 1.231 164 P CA -0.155 62.856 63.100 -0.147 0.000 0.790 164 P CB 1.265 32.640 31.700 -0.541 0.000 0.951 165 A N 2.859 125.704 122.820 0.040 0.000 1.883 165 A HA -0.075 4.245 4.320 0.000 0.000 0.217 165 A C 1.277 178.864 177.584 0.004 0.000 1.186 165 A CA 2.057 54.116 52.037 0.036 0.000 0.624 165 A CB -1.047 17.971 19.000 0.030 0.000 0.822 165 A HN 0.755 nan 8.150 nan 0.000 0.444 166 S N -3.627 112.057 115.700 -0.027 0.000 2.709 166 S HA 0.628 5.099 4.470 0.000 0.000 0.302 166 S C 0.728 175.302 174.600 -0.043 0.000 1.127 166 S CA 0.245 58.429 58.200 -0.027 0.000 0.905 166 S CB 1.625 64.811 63.200 -0.022 0.000 1.151 166 S HN 0.672 nan 8.310 nan 0.000 0.510 167 K N -1.076 119.309 120.400 -0.026 0.000 2.515 167 K HA 0.206 4.526 4.320 0.000 0.000 0.196 167 K C 1.998 178.576 176.600 -0.037 0.000 1.038 167 K CA 1.662 57.934 56.287 -0.025 0.000 0.967 167 K CB -1.810 30.684 32.500 -0.010 0.000 0.780 167 K HN 1.024 nan 8.250 nan 0.000 0.483 168 Q N 1.057 120.831 119.800 -0.043 0.000 2.247 168 Q HA 0.213 4.553 4.340 0.000 0.000 0.205 168 Q C 0.589 176.551 176.000 -0.065 0.000 0.896 168 Q CA -0.177 55.603 55.803 -0.038 0.000 0.950 168 Q CB -0.169 28.557 28.738 -0.020 0.000 1.054 168 Q HN 0.480 nan 8.270 nan 0.000 0.482 169 R N -0.636 119.784 120.500 -0.132 0.000 2.807 169 R HA 0.772 5.112 4.340 0.000 0.000 0.276 169 R C -1.045 175.138 176.300 -0.194 0.000 0.979 169 R CA -0.582 55.385 56.100 -0.222 0.000 0.928 169 R CB 2.033 31.996 30.300 -0.562 0.000 1.191 169 R HN 0.287 nan 8.270 nan 0.000 0.471 170 S N 0.378 116.008 115.700 -0.116 0.000 2.600 170 S HA 0.233 4.703 4.470 0.000 0.000 0.300 170 S C -0.586 174.031 174.600 0.029 0.000 1.087 170 S CA -0.859 57.319 58.200 -0.038 0.000 0.965 170 S CB 2.214 65.415 63.200 0.001 0.000 1.089 170 S HN 0.505 nan 8.310 nan 0.000 0.496 171 E N 0.531 120.755 120.200 0.039 0.000 2.529 171 E HA 0.309 4.659 4.350 0.000 0.000 0.259 171 E C 1.248 177.894 176.600 0.076 0.000 0.966 171 E CA 1.483 57.927 56.400 0.073 0.000 0.937 171 E CB -0.340 29.392 29.700 0.052 0.000 0.923 171 E HN 0.908 nan 8.360 nan 0.000 0.468 172 G N 3.519 112.365 108.800 0.078 0.000 2.199 172 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 172 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 172 G C 0.094 174.987 174.900 -0.012 0.000 0.982 172 G CA 0.280 45.383 45.100 0.006 0.000 0.632 172 G HN 0.594 nan 8.290 nan 0.000 0.529 173 E N 0.933 121.184 120.200 0.086 0.000 2.392 173 E HA 0.343 4.694 4.350 0.000 0.000 0.264 173 E C 0.361 176.984 176.600 0.038 0.000 1.024 173 E CA -0.218 56.248 56.400 0.110 0.000 0.903 173 E CB 0.415 30.261 29.700 0.243 0.000 0.963 173 E HN 0.237 nan 8.360 nan 0.000 0.432 174 K N 0.986 121.347 120.400 -0.065 0.000 2.489 174 K HA 0.041 4.361 4.320 0.000 0.000 0.278 174 K C -0.780 175.784 176.600 -0.060 0.000 1.000 174 K CA -0.022 56.157 56.287 -0.180 0.000 1.012 174 K CB 0.533 32.751 32.500 -0.471 0.000 0.903 174 K HN 0.158 nan 8.250 nan 0.000 0.485 175 V N 4.735 124.522 119.914 -0.211 0.000 2.406 175 V HA 0.233 4.354 4.120 0.000 0.000 0.272 175 V C 0.392 176.538 176.094 0.088 0.000 1.043 175 V CA -0.494 61.640 62.300 -0.276 0.000 0.915 175 V CB 0.865 32.392 31.823 -0.493 0.000 0.988 175 V HN 0.613 nan 8.190 nan 0.000 0.466 176 R N 2.907 123.506 120.500 0.165 0.000 2.486 176 R HA 0.556 4.896 4.340 0.000 0.000 0.286 176 R C -0.685 175.652 176.300 0.061 0.000 0.999 176 R CA -0.773 55.416 56.100 0.148 0.000 0.993 176 R CB 1.659 32.024 30.300 0.108 0.000 1.084 176 R HN 0.535 nan 8.270 nan 0.000 0.487 177 V N 2.446 122.363 119.914 0.005 0.000 2.617 177 V HA 0.095 4.215 4.120 0.000 0.000 0.304 177 V C 1.345 177.443 176.094 0.006 0.000 1.040 177 V CA 1.751 64.051 62.300 0.001 0.000 1.149 177 V CB 0.759 32.566 31.823 -0.027 0.000 0.914 177 V HN 1.110 nan 8.190 nan 0.000 0.487 178 G N 3.686 112.500 108.800 0.024 0.000 2.136 178 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 178 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 178 G C -0.163 174.767 174.900 0.049 0.000 0.989 178 G CA 0.048 45.164 45.100 0.026 0.000 0.682 178 G HN 0.705 nan 8.290 nan 0.000 0.522 179 D N 1.074 121.523 120.400 0.082 0.000 2.302 179 D HA 0.431 5.071 4.640 0.000 0.000 0.248 179 D C -0.011 176.367 176.300 0.130 0.000 1.094 179 D CA -0.173 53.906 54.000 0.131 0.000 0.897 179 D CB 0.825 41.759 40.800 0.223 0.000 1.200 179 D HN 0.149 nan 8.370 nan 0.000 0.429 180 D N 1.961 122.435 120.400 0.123 0.000 2.313 180 D HA 0.212 4.852 4.640 0.000 0.000 0.239 180 D C 0.009 176.418 176.300 0.182 0.000 1.142 180 D CA -0.188 53.880 54.000 0.114 0.000 0.847 180 D CB 1.117 41.947 40.800 0.051 0.000 1.082 180 D HN 0.184 nan 8.370 nan 0.000 0.480 181 L N 2.525 123.886 121.223 0.231 0.000 2.334 181 L HA 0.524 4.864 4.340 0.000 0.000 0.275 181 L C 0.398 177.470 176.870 0.337 0.000 1.036 181 L CA -0.974 54.051 54.840 0.308 0.000 0.807 181 L CB 1.570 43.801 42.059 0.287 0.000 1.231 181 L HN 0.139 nan 8.230 nan 0.000 0.438 182 I N 2.882 123.667 120.570 0.358 0.000 2.336 182 I HA 0.272 4.443 4.170 0.000 0.000 0.292 182 I C -0.780 175.595 176.117 0.430 0.000 0.991 182 I CA -0.508 61.022 61.300 0.383 0.000 1.227 182 I CB 1.642 39.827 38.000 0.308 0.000 1.366 182 I HN 0.287 nan 8.210 nan 0.000 0.466 183 L N 7.693 129.168 121.223 0.419 0.000 2.305 183 L HA 0.496 4.836 4.340 0.000 0.000 0.284 183 L C -0.370 176.774 176.870 0.457 0.000 1.013 183 L CA -0.385 54.668 54.840 0.355 0.000 0.819 183 L CB 1.681 43.769 42.059 0.048 0.000 1.227 183 L HN 0.236 nan 8.230 nan 0.000 0.417 184 V N 1.704 121.877 119.914 0.432 0.000 2.555 184 V HA 0.432 4.552 4.120 0.000 0.000 0.302 184 V C 0.197 176.427 176.094 0.227 0.000 1.038 184 V CA -0.748 61.693 62.300 0.236 0.000 0.887 184 V CB 2.004 33.786 31.823 -0.068 0.000 0.991 184 V HN 0.754 nan 8.190 nan 0.000 0.434 185 S N 3.180 118.876 115.700 -0.005 0.000 2.488 185 S HA 0.160 4.630 4.470 0.000 0.000 0.278 185 S C 1.074 175.532 174.600 -0.237 0.000 1.259 185 S CA -0.469 57.464 58.200 -0.446 0.000 1.061 185 S CB 1.068 63.982 63.200 -0.477 0.000 0.910 185 S HN 0.485 nan 8.310 nan 0.000 0.491 186 V N 5.420 125.196 119.914 -0.230 0.000 2.343 186 V HA -0.144 3.976 4.120 0.000 0.000 0.247 186 V C 2.599 178.634 176.094 -0.099 0.000 1.051 186 V CA 2.288 64.536 62.300 -0.087 0.000 1.036 186 V CB -1.040 30.773 31.823 -0.016 0.000 0.654 186 V HN 1.014 nan 8.190 nan 0.000 0.451 187 S N 0.550 116.162 115.700 -0.147 0.000 2.387 187 S HA -0.117 4.353 4.470 0.000 0.000 0.226 187 S C 1.900 176.463 174.600 -0.061 0.000 1.026 187 S CA 1.290 59.429 58.200 -0.103 0.000 0.972 187 S CB -0.254 62.872 63.200 -0.123 0.000 0.814 187 S HN 0.703 nan 8.310 nan 0.000 0.477 188 S N -0.115 115.549 115.700 -0.060 0.000 2.520 188 S HA 0.253 4.724 4.470 0.000 0.000 0.219 188 S C 0.342 174.960 174.600 0.030 0.000 1.028 188 S CA 0.304 58.532 58.200 0.048 0.000 0.921 188 S CB -0.020 63.285 63.200 0.175 0.000 0.844 188 S HN 0.268 nan 8.310 nan 0.000 0.495 189 E N 0.614 120.793 120.200 -0.035 0.000 3.496 189 E HA -0.154 4.196 4.350 0.000 0.000 0.300 189 E C -0.417 176.112 176.600 -0.120 0.000 0.877 189 E CA 0.875 57.244 56.400 -0.052 0.000 1.050 189 E CB -1.615 28.096 29.700 0.018 0.000 1.532 189 E HN 0.690 nan 8.360 nan 0.000 0.447 190 R N 0.053 120.472 120.500 -0.135 0.000 2.549 190 R HA 0.503 4.843 4.340 0.000 0.000 0.267 190 R C 0.384 176.606 176.300 -0.131 0.000 1.045 190 R CA -0.508 55.470 56.100 -0.204 0.000 1.115 190 R CB 0.258 30.402 30.300 -0.260 0.000 1.121 190 R HN -0.095 nan 8.270 nan 0.000 0.543 191 Y N 0.281 120.681 120.300 0.167 0.000 2.299 191 Y HA 0.159 4.709 4.550 0.000 0.000 0.326 191 Y C 0.608 176.714 175.900 0.343 0.000 1.164 191 Y CA -0.924 57.332 58.100 0.260 0.000 1.234 191 Y CB 0.529 39.126 38.460 0.228 0.000 1.219 191 Y HN 0.290 nan 8.280 nan 0.000 0.497 192 L N 4.605 126.138 121.223 0.517 0.000 2.530 192 L HA 0.130 4.470 4.340 0.000 0.000 0.273 192 L C -0.755 176.477 176.870 0.603 0.000 1.141 192 L CA 0.369 55.388 54.840 0.298 0.000 0.905 192 L CB -1.033 40.830 42.059 -0.326 0.000 1.202 192 L HN 0.706 nan 8.230 nan 0.000 0.473 193 H N 3.792 123.116 119.070 0.423 0.000 2.679 193 H HA 0.514 5.071 4.556 0.000 0.000 0.360 193 H C -1.269 174.275 175.328 0.360 0.000 1.105 193 H CA -0.976 55.304 56.048 0.385 0.000 1.196 193 H CB 1.424 31.356 29.762 0.283 0.000 1.636 193 H HN 0.608 nan 8.280 nan 0.000 0.531 194 L N 4.620 125.628 121.223 -0.358 0.000 2.313 194 L HA 0.426 4.766 4.340 0.000 0.000 0.282 194 L C -0.717 175.900 176.870 -0.421 0.000 1.092 194 L CA 0.292 54.974 54.840 -0.263 0.000 0.831 194 L CB 0.229 42.126 42.059 -0.269 0.000 1.159 194 L HN 0.757 nan 8.230 nan 0.000 0.442 195 S N 3.801 119.535 115.700 0.057 0.000 2.600 195 S HA 0.584 5.054 4.470 0.000 0.000 0.300 195 S C -0.990 173.837 174.600 0.378 0.000 1.087 195 S CA -0.721 57.616 58.200 0.228 0.000 0.965 195 S CB 1.390 64.763 63.200 0.289 0.000 1.089 195 S HN 0.518 nan 8.310 nan 0.000 0.496 196 Y N 0.421 120.805 120.300 0.140 0.000 2.364 196 Y HA 0.672 5.222 4.550 0.000 0.000 0.340 196 Y C 0.449 176.361 175.900 0.020 0.000 0.975 196 Y CA -0.029 58.032 58.100 -0.066 0.000 1.089 196 Y CB 1.404 39.703 38.460 -0.270 0.000 1.192 196 Y HN 1.031 nan 8.280 nan 0.000 0.454 197 G N 1.955 110.516 108.800 -0.399 0.000 3.247 197 G HA2 0.232 4.192 3.960 0.000 0.000 0.163 197 G HA3 0.232 4.192 3.960 0.000 0.000 0.163 197 G C 0.904 175.594 174.900 -0.351 0.000 1.206 197 G CA -0.010 44.988 45.100 -0.169 0.000 0.918 197 G HN 0.788 nan 8.290 nan 0.000 0.625 198 N N -0.262 118.320 118.700 -0.198 0.000 2.005 198 N HA -0.154 4.586 4.740 0.000 0.000 0.199 198 N C 2.116 177.468 175.510 -0.264 0.000 1.054 198 N CA 3.813 56.763 53.050 -0.167 0.000 0.864 198 N CB -0.746 37.687 38.487 -0.090 0.000 1.063 198 N HN 1.111 nan 8.380 nan 0.000 0.428 199 S N -2.743 112.736 115.700 -0.369 0.000 2.733 199 S HA 0.295 4.765 4.470 0.000 0.000 0.270 199 S C 0.358 174.581 174.600 -0.628 0.000 1.062 199 S CA 0.455 58.431 58.200 -0.372 0.000 1.256 199 S CB -0.449 62.664 63.200 -0.145 0.000 1.187 199 S HN 0.973 nan 8.310 nan 0.000 0.666 200 S N 0.087 115.352 115.700 -0.726 0.000 2.664 200 S HA 0.781 5.252 4.470 0.000 0.000 0.304 200 S C -0.946 173.083 174.600 -0.953 0.000 1.099 200 S CA -0.951 56.845 58.200 -0.673 0.000 1.003 200 S CB 0.356 63.316 63.200 -0.400 0.000 1.092 200 S HN 0.453 nan 8.310 nan 0.000 0.525 201 W N 0.861 121.931 121.300 -0.382 0.000 2.316 201 W HA 0.533 5.193 4.660 0.001 0.000 0.321 201 W C 0.753 176.990 176.519 -0.469 0.000 1.203 201 W CA -0.193 57.014 57.345 -0.230 0.000 1.214 201 W CB 0.637 30.077 29.460 -0.032 0.000 1.169 201 W HN 0.592 nan 8.180 nan 0.000 0.561 202 H N 0.527 119.772 119.070 0.292 0.000 2.946 202 H HA 0.607 5.163 4.556 0.000 0.000 0.365 202 H C -1.102 174.358 175.328 0.221 0.000 1.197 202 H CA -1.004 55.171 56.048 0.210 0.000 1.131 202 H CB 2.011 31.848 29.762 0.125 0.000 1.849 202 H HN 0.230 nan 8.280 nan 0.000 0.555 203 V N 2.283 122.402 119.914 0.341 0.000 2.656 203 V HA 0.395 4.515 4.120 0.000 0.000 0.307 203 V C -1.261 174.981 176.094 0.247 0.000 1.051 203 V CA -0.395 62.068 62.300 0.273 0.000 0.893 203 V CB 1.659 33.608 31.823 0.211 0.000 0.999 203 V HN 1.018 nan 8.190 nan 0.000 0.426 204 D N 4.991 125.553 120.400 0.270 0.000 2.759 204 D HA 0.629 5.270 4.640 0.000 0.000 0.321 204 D C -0.919 175.561 176.300 0.299 0.000 1.267 204 D CA -0.259 53.897 54.000 0.260 0.000 0.933 204 D CB 1.807 42.750 40.800 0.237 0.000 1.431 204 D HN 0.792 nan 8.370 nan 0.000 0.504 205 A N -0.235 122.740 122.820 0.259 0.000 2.316 205 A HA 0.766 5.086 4.320 0.000 0.000 0.324 205 A C -0.382 177.213 177.584 0.019 0.000 1.375 205 A CA 0.041 52.224 52.037 0.243 0.000 0.882 205 A CB -0.041 19.142 19.000 0.306 0.000 1.152 205 A HN 0.892 nan 8.150 nan 0.000 0.512 206 A N 1.013 123.848 122.820 0.025 0.000 2.443 206 A HA 0.827 5.147 4.320 0.000 0.000 0.278 206 A C -0.347 177.161 177.584 -0.126 0.000 1.252 206 A CA -0.449 51.479 52.037 -0.183 0.000 0.816 206 A CB 0.385 19.271 19.000 -0.190 0.000 1.369 206 A HN 0.620 nan 8.150 nan 0.000 0.446 207 F N 0.078 120.017 119.950 -0.018 0.000 2.797 207 F HA 0.227 4.754 4.527 0.000 0.000 0.302 207 F C 1.140 177.035 175.800 0.160 0.000 1.130 207 F CA 0.611 58.665 58.000 0.089 0.000 1.387 207 F CB -0.017 38.991 39.000 0.013 0.000 1.107 207 F HN 0.461 nan 8.300 nan 0.000 0.577 208 Q N 0.218 120.077 119.800 0.099 0.000 2.312 208 Q HA 0.293 4.634 4.340 0.000 0.000 0.263 208 Q C -0.245 175.651 176.000 -0.172 0.000 0.995 208 Q CA -0.674 55.069 55.803 -0.099 0.000 0.853 208 Q CB 1.830 30.471 28.738 -0.162 0.000 1.300 208 Q HN 0.207 nan 8.270 nan 0.000 0.448 209 Q N 0.617 120.121 119.800 -0.493 0.000 2.432 209 Q HA 0.136 4.476 4.340 0.000 0.000 0.264 209 Q C -0.722 175.306 176.000 0.047 0.000 1.035 209 Q CA 0.696 56.239 55.803 -0.435 0.000 0.908 209 Q CB 0.755 29.229 28.738 -0.440 0.000 1.280 209 Q HN 0.440 nan 8.270 nan 0.000 0.455 210 T N 1.627 116.248 114.554 0.112 0.000 2.912 210 T HA 0.424 4.774 4.350 0.000 0.000 0.299 210 T C -0.817 173.770 174.700 -0.189 0.000 1.052 210 T CA -0.732 61.328 62.100 -0.066 0.000 0.996 210 T CB 0.772 69.559 68.868 -0.135 0.000 1.070 210 T HN 0.338 nan 8.240 nan 0.000 0.465 211 L N 2.637 123.655 121.223 -0.341 0.000 2.290 211 L HA 0.463 4.803 4.340 0.000 0.000 0.284 211 L C -0.916 175.652 176.870 -0.504 0.000 1.078 211 L CA -0.505 54.185 54.840 -0.249 0.000 0.815 211 L CB 0.539 42.509 42.059 -0.149 0.000 1.162 211 L HN 0.604 nan 8.230 nan 0.000 0.435 212 W N 1.940 123.238 121.300 -0.004 0.000 2.475 212 W HA 0.390 5.050 4.660 0.000 0.000 0.317 212 W C -0.006 176.504 176.519 -0.015 0.000 1.046 212 W CA -0.465 56.862 57.345 -0.030 0.000 1.215 212 W CB 1.647 31.075 29.460 -0.052 0.000 1.335 212 W HN 0.324 nan 8.180 nan 0.000 0.471 213 S N 2.213 118.004 115.700 0.150 0.000 2.430 213 S HA 0.442 4.912 4.470 0.000 0.000 0.289 213 S C -0.421 174.249 174.600 0.117 0.000 1.143 213 S CA -0.697 57.564 58.200 0.102 0.000 1.067 213 S CB 0.652 63.876 63.200 0.039 0.000 0.964 213 S HN 0.237 nan 8.310 nan 0.000 0.485 214 V N 3.308 123.277 119.914 0.093 0.000 2.347 214 V HA 0.696 4.816 4.120 0.000 0.000 0.280 214 V C 0.180 176.298 176.094 0.041 0.000 1.021 214 V CA -0.500 61.834 62.300 0.058 0.000 0.847 214 V CB 0.845 32.689 31.823 0.035 0.000 0.990 214 V HN 0.949 nan 8.190 nan 0.000 0.444 215 A N 7.542 130.383 122.820 0.035 0.000 2.343 215 A HA 0.936 5.257 4.320 0.000 0.000 0.316 215 A C -2.929 174.668 177.584 0.020 0.000 1.104 215 A CA -1.931 50.120 52.037 0.023 0.000 0.768 215 A CB 1.682 20.694 19.000 0.019 0.000 1.213 215 A HN 0.603 nan 8.150 nan 0.000 0.456 216 P HA 0.630 nan 4.420 nan 0.000 0.275 216 P C 0.227 177.531 177.300 0.006 0.000 1.227 216 P CA 0.896 64.002 63.100 0.011 0.000 0.781 216 P CB 0.826 32.530 31.700 0.006 0.000 0.906 217 I N 0.000 120.573 120.570 0.004 0.000 2.984 217 I HA 0.000 4.170 4.170 0.000 0.000 0.288 217 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 217 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494