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 1i7n_1_B DATA FIRST_RESID 113 DATA SEQUENCE KAKVLLVVDE PHTDWAKCFR GKKILGDYDI KVEQAEFSEL NLVAHADGTY DATA SEQUENCE AVDMQVLRNG TKVVRSFRPD FVLIRQHAFG MAENEDFRHL VIGMQYAGLP DATA SEQUENCE SINSLESIYN FCDKPWVFAQ MVAIFKTLGG EKFPLIEQTY YPNHREMLTL DATA SEQUENCE PTFPVVVKIG HAHSGMGKVK VENHYDFQDI ASVVALTQTY ATAEPFIDAK DATA SEQUENCE YDIRVQKIGN NYKAYMRTSI SGNWKTNTGS AMLEQIAMSD RYKLWVDACS DATA SEQUENCE EMFGGLDICA VKAVHGKDGK DYIFEVMDCS MPLIGEHQVE DRQLITDLVI DATA SEQUENCE SKMNQLLS 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 113 K HA 0.000 nan 4.320 nan 0.000 0.191 113 K C 0.000 176.538 176.600 -0.103 0.000 0.988 113 K CA 0.000 56.198 56.287 -0.148 0.000 0.838 113 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 114 A N 0.232 123.075 122.820 0.038 0.000 2.556 114 A HA 0.798 5.118 4.320 0.000 0.000 0.294 114 A C -1.535 176.158 177.584 0.183 0.000 1.091 114 A CA -0.686 51.427 52.037 0.126 0.000 0.704 114 A CB 1.356 20.385 19.000 0.049 0.000 1.300 114 A HN 0.247 nan 8.150 nan 0.000 0.406 115 K N 0.822 121.320 120.400 0.163 0.000 2.156 115 K HA 0.512 4.832 4.320 0.000 0.000 0.271 115 K C -0.680 175.936 176.600 0.026 0.000 0.995 115 K CA -0.418 55.919 56.287 0.083 0.000 0.890 115 K CB 1.663 34.173 32.500 0.016 0.000 1.073 115 K HN 0.424 nan 8.250 nan 0.000 0.454 116 V N 4.175 124.112 119.914 0.038 0.000 2.432 116 V HA 0.223 4.344 4.120 0.000 0.000 0.275 116 V C -0.130 175.967 176.094 0.006 0.000 1.043 116 V CA -0.876 61.431 62.300 0.011 0.000 0.925 116 V CB 1.018 32.884 31.823 0.072 0.000 0.985 116 V HN 0.503 nan 8.190 nan 0.000 0.466 117 L N 6.700 127.868 121.223 -0.091 0.000 2.325 117 L HA 0.663 5.003 4.340 0.000 0.000 0.281 117 L C -0.824 175.972 176.870 -0.124 0.000 1.004 117 L CA -0.386 54.384 54.840 -0.117 0.000 0.823 117 L CB 1.483 43.335 42.059 -0.345 0.000 1.236 117 L HN 0.623 nan 8.230 nan 0.000 0.415 118 L N 6.476 127.678 121.223 -0.035 0.000 2.275 118 L HA 0.689 5.029 4.340 0.000 0.000 0.288 118 L C -1.104 175.688 176.870 -0.130 0.000 1.046 118 L CA -0.024 54.794 54.840 -0.035 0.000 0.805 118 L CB 1.528 43.650 42.059 0.104 0.000 1.193 118 L HN 0.446 nan 8.230 nan 0.000 0.426 119 V N 5.942 125.745 119.914 -0.184 0.000 2.487 119 V HA 0.417 4.537 4.120 0.000 0.000 0.298 119 V C -0.436 175.493 176.094 -0.274 0.000 1.028 119 V CA -0.714 61.414 62.300 -0.286 0.000 0.860 119 V CB 1.848 33.453 31.823 -0.363 0.000 0.991 119 V HN 0.518 nan 8.190 nan 0.000 0.427 120 V N 4.493 124.191 119.914 -0.360 0.000 2.318 120 V HA 0.594 4.714 4.120 0.000 0.000 0.271 120 V C -0.396 175.481 176.094 -0.361 0.000 1.030 120 V CA 0.075 62.088 62.300 -0.477 0.000 0.844 120 V CB 0.997 32.300 31.823 -0.866 0.000 1.015 120 V HN 0.968 nan 8.190 nan 0.000 0.460 121 D N 2.502 122.769 120.400 -0.222 0.000 2.653 121 D HA 0.304 4.944 4.640 0.000 0.000 0.258 121 D C -0.536 175.707 176.300 -0.095 0.000 1.252 121 D CA -0.630 53.324 54.000 -0.076 0.000 0.777 121 D CB 2.028 42.909 40.800 0.136 0.000 1.339 121 D HN 0.497 nan 8.370 nan 0.000 0.422 122 E N 0.896 121.006 120.200 -0.151 0.000 2.392 122 E HA 0.181 4.531 4.350 0.000 0.000 0.259 122 E C -1.383 174.954 176.600 -0.439 0.000 1.108 122 E CA -1.310 54.855 56.400 -0.392 0.000 0.916 122 E CB 0.862 30.128 29.700 -0.724 0.000 0.989 122 E HN 0.242 nan 8.360 nan 0.000 0.432 123 P HA -0.186 nan 4.420 nan 0.000 0.225 123 P C 0.561 177.779 177.300 -0.137 0.000 1.148 123 P CA 1.362 64.358 63.100 -0.173 0.000 0.779 123 P CB -0.042 31.601 31.700 -0.095 0.000 0.780 124 H N -1.781 117.297 119.070 0.013 0.000 2.543 124 H HA 0.098 4.654 4.556 0.000 0.000 0.286 124 H C 0.054 175.353 175.328 -0.049 0.000 1.037 124 H CA 0.363 56.405 56.048 -0.011 0.000 1.250 124 H CB -1.682 28.078 29.762 -0.003 0.000 1.373 124 H HN -0.065 nan 8.280 nan 0.000 0.580 125 T N 1.169 115.794 114.554 0.118 0.000 2.779 125 T HA 0.135 4.485 4.350 0.000 0.000 0.280 125 T C -0.817 173.797 174.700 -0.143 0.000 0.987 125 T CA -0.763 61.301 62.100 -0.061 0.000 0.966 125 T CB 1.413 70.220 68.868 -0.102 0.000 0.933 125 T HN 0.311 nan 8.240 nan 0.000 0.442 126 D N 2.361 122.641 120.400 -0.199 0.000 2.518 126 D HA 0.205 4.846 4.640 0.000 0.000 0.230 126 D C 0.328 176.561 176.300 -0.112 0.000 1.138 126 D CA -0.772 53.171 54.000 -0.096 0.000 0.964 126 D CB 0.117 40.880 40.800 -0.062 0.000 1.011 126 D HN 0.577 nan 8.370 nan 0.000 0.517 127 W N 2.754 124.088 121.300 0.058 0.000 2.392 127 W HA -0.069 4.591 4.660 0.000 0.000 0.279 127 W C 2.333 178.973 176.519 0.202 0.000 1.225 127 W CA 0.744 58.171 57.345 0.137 0.000 1.233 127 W CB -0.070 29.496 29.460 0.177 0.000 1.122 127 W HN 0.522 nan 8.180 nan 0.000 0.561 128 A N 0.469 123.469 122.820 0.299 0.000 1.940 128 A HA -0.235 4.085 4.320 0.000 0.000 0.219 128 A C 1.944 179.631 177.584 0.172 0.000 1.176 128 A CA 1.716 53.883 52.037 0.217 0.000 0.631 128 A CB -0.591 18.470 19.000 0.102 0.000 0.814 128 A HN 0.286 nan 8.150 nan 0.000 0.446 129 K N -0.834 119.619 120.400 0.088 0.000 2.057 129 K HA -0.152 4.168 4.320 0.000 0.000 0.207 129 K C 2.060 178.665 176.600 0.009 0.000 1.049 129 K CA 1.491 57.793 56.287 0.024 0.000 0.931 129 K CB -0.427 32.050 32.500 -0.037 0.000 0.714 129 K HN 0.596 nan 8.250 nan 0.000 0.440 130 C N -0.124 119.171 119.300 -0.008 0.000 2.425 130 C HA -0.072 4.389 4.460 0.000 0.000 0.277 130 C C 2.065 176.946 174.990 -0.182 0.000 1.280 130 C CA 0.469 59.406 59.018 -0.136 0.000 1.744 130 C CB -0.869 26.744 27.740 -0.212 0.000 1.989 130 C HN 0.327 nan 8.230 nan 0.000 0.491 131 F N 0.432 120.433 119.950 0.084 0.000 2.765 131 F HA 0.177 4.704 4.527 0.000 0.000 0.302 131 F C 1.360 177.178 175.800 0.030 0.000 1.111 131 F CA 0.049 58.084 58.000 0.059 0.000 1.359 131 F CB -0.358 38.681 39.000 0.064 0.000 1.097 131 F HN 0.050 nan 8.300 nan 0.000 0.577 132 R N 0.340 120.929 120.500 0.148 0.000 2.538 132 R HA 0.169 4.509 4.340 0.000 0.000 0.282 132 R C 1.483 177.821 176.300 0.063 0.000 1.009 132 R CA 0.977 57.130 56.100 0.089 0.000 1.063 132 R CB -0.207 30.122 30.300 0.048 0.000 0.945 132 R HN 0.457 nan 8.270 nan 0.000 0.414 133 G N 2.120 110.954 108.800 0.057 0.000 2.220 133 G HA2 -0.302 3.658 3.960 0.000 0.000 0.269 133 G HA3 -0.302 3.658 3.960 0.000 0.000 0.269 133 G C -0.001 174.930 174.900 0.052 0.000 0.977 133 G CA 0.188 45.313 45.100 0.042 0.000 0.634 133 G HN 0.450 nan 8.290 nan 0.000 0.539 134 K N 1.087 121.536 120.400 0.080 0.000 2.368 134 K HA 0.386 4.707 4.320 0.000 0.000 0.282 134 K C 0.421 177.077 176.600 0.094 0.000 1.035 134 K CA 0.206 56.548 56.287 0.092 0.000 0.973 134 K CB 1.003 33.591 32.500 0.147 0.000 0.957 134 K HN 0.268 nan 8.250 nan 0.000 0.474 135 K N 3.097 123.541 120.400 0.074 0.000 2.267 135 K HA 0.576 4.896 4.320 0.000 0.000 0.246 135 K C 0.492 177.134 176.600 0.071 0.000 0.954 135 K CA -0.768 55.565 56.287 0.077 0.000 0.824 135 K CB 1.721 34.260 32.500 0.064 0.000 1.167 135 K HN 0.672 nan 8.250 nan 0.000 0.431 136 I N -2.090 118.530 120.570 0.083 0.000 2.969 136 I HA 0.386 4.556 4.170 0.000 0.000 0.307 136 I C 0.046 176.202 176.117 0.065 0.000 1.149 136 I CA -1.249 60.076 61.300 0.041 0.000 1.008 136 I CB 1.688 39.678 38.000 -0.017 0.000 1.232 136 I HN 0.556 nan 8.210 nan 0.000 0.435 137 L N 3.342 124.573 121.223 0.013 0.000 3.843 137 L HA -0.286 4.054 4.340 0.000 0.000 0.411 137 L C 1.188 178.125 176.870 0.112 0.000 1.205 137 L CA 0.725 55.573 54.840 0.014 0.000 0.945 137 L CB -2.257 39.719 42.059 -0.138 0.000 1.929 137 L HN 1.368 nan 8.230 nan 0.000 0.934 138 G N 0.181 109.035 108.800 0.089 0.000 4.655 138 G HA2 -0.402 3.559 3.960 0.000 0.000 0.220 138 G HA3 -0.402 3.559 3.960 0.000 0.000 0.220 138 G C 0.507 175.465 174.900 0.097 0.000 1.403 138 G CA 0.564 45.715 45.100 0.085 0.000 0.931 138 G HN 0.694 nan 8.290 nan 0.000 0.654 139 D N -0.202 120.286 120.400 0.147 0.000 2.441 139 D HA 0.211 4.851 4.640 0.000 0.000 0.210 139 D C 0.308 176.635 176.300 0.046 0.000 1.102 139 D CA -0.220 53.822 54.000 0.071 0.000 0.840 139 D CB 0.073 40.873 40.800 0.000 0.000 0.990 139 D HN 0.422 nan 8.370 nan 0.000 0.505 140 Y N 2.035 122.336 120.300 0.002 0.000 2.346 140 Y HA 0.286 4.837 4.550 0.000 0.000 0.330 140 Y C 0.579 176.479 175.900 -0.000 0.000 1.178 140 Y CA -0.159 57.941 58.100 -0.000 0.000 1.331 140 Y CB 0.608 39.066 38.460 -0.003 0.000 1.253 140 Y HN -0.198 nan 8.280 nan 0.000 0.529 141 D N 2.033 122.503 120.400 0.116 0.000 2.387 141 D HA 0.498 5.138 4.640 0.000 0.000 0.255 141 D C -0.797 175.551 176.300 0.080 0.000 1.081 141 D CA -0.372 53.673 54.000 0.075 0.000 0.994 141 D CB 1.118 41.936 40.800 0.030 0.000 1.127 141 D HN 0.302 nan 8.370 nan 0.000 0.513 142 I N 0.860 121.457 120.570 0.045 0.000 2.382 142 I HA 0.210 4.380 4.170 0.000 0.000 0.286 142 I C -0.198 175.897 176.117 -0.036 0.000 1.002 142 I CA -0.776 60.517 61.300 -0.013 0.000 1.135 142 I CB 1.289 39.250 38.000 -0.066 0.000 1.288 142 I HN 0.086 nan 8.210 nan 0.000 0.448 143 K N 6.415 126.784 120.400 -0.052 0.000 2.248 143 K HA 0.499 4.819 4.320 0.000 0.000 0.281 143 K C -1.121 175.399 176.600 -0.133 0.000 1.054 143 K CA -0.464 55.780 56.287 -0.071 0.000 0.903 143 K CB 1.265 33.727 32.500 -0.064 0.000 1.077 143 K HN 0.386 nan 8.250 nan 0.000 0.474 144 V N 5.002 124.838 119.914 -0.129 0.000 2.383 144 V HA 0.179 4.299 4.120 0.000 0.000 0.275 144 V C -0.240 175.744 176.094 -0.184 0.000 1.036 144 V CA -0.532 61.672 62.300 -0.161 0.000 0.889 144 V CB 1.218 33.001 31.823 -0.065 0.000 0.985 144 V HN 0.768 nan 8.190 nan 0.000 0.459 145 E N 4.488 124.526 120.200 -0.269 0.000 2.151 145 E HA 0.419 4.769 4.350 0.000 0.000 0.275 145 E C -0.675 175.799 176.600 -0.210 0.000 0.936 145 E CA -0.336 55.839 56.400 -0.376 0.000 0.777 145 E CB 2.427 31.601 29.700 -0.877 0.000 1.108 145 E HN 0.690 nan 8.360 nan 0.000 0.401 146 Q N 1.423 121.143 119.800 -0.133 0.000 2.356 146 Q HA 0.701 5.041 4.340 0.000 0.000 0.270 146 Q C -1.708 174.253 176.000 -0.065 0.000 1.058 146 Q CA -0.647 55.113 55.803 -0.072 0.000 0.802 146 Q CB 1.861 30.607 28.738 0.012 0.000 1.303 146 Q HN 0.621 nan 8.270 nan 0.000 0.444 147 A N 3.181 125.947 122.820 -0.090 0.000 2.601 147 A HA 0.495 4.815 4.320 0.000 0.000 0.291 147 A C -1.487 175.990 177.584 -0.178 0.000 1.075 147 A CA -0.782 51.200 52.037 -0.092 0.000 0.671 147 A CB 1.529 20.506 19.000 -0.038 0.000 1.277 147 A HN 0.767 nan 8.150 nan 0.000 0.417 148 E N -0.226 119.878 120.200 -0.160 0.000 2.280 148 E HA 0.398 4.748 4.350 0.000 0.000 0.264 148 E C -0.099 176.331 176.600 -0.283 0.000 1.064 148 E CA -0.598 55.670 56.400 -0.220 0.000 0.900 148 E CB 0.504 30.138 29.700 -0.110 0.000 1.123 148 E HN 0.504 nan 8.360 nan 0.000 0.418 149 F N 0.996 120.695 119.950 -0.418 0.000 2.161 149 F HA -0.229 4.298 4.527 0.000 0.000 0.300 149 F C 2.656 178.020 175.800 -0.727 0.000 1.089 149 F CA 1.679 59.211 58.000 -0.780 0.000 1.282 149 F CB -0.545 37.504 39.000 -1.586 0.000 1.010 149 F HN 0.416 nan 8.300 nan 0.000 0.485 150 S N -0.543 115.003 115.700 -0.256 0.000 2.469 150 S HA -0.166 4.304 4.470 0.000 0.000 0.238 150 S C 1.287 175.938 174.600 0.085 0.000 0.998 150 S CA 1.258 59.513 58.200 0.092 0.000 0.957 150 S CB -0.595 62.728 63.200 0.204 0.000 0.764 150 S HN 0.580 nan 8.310 nan 0.000 0.514 151 E N 0.337 120.544 120.200 0.012 0.000 2.476 151 E HA 0.381 4.731 4.350 0.000 0.000 0.196 151 E C -0.422 176.195 176.600 0.028 0.000 1.029 151 E CA -0.175 56.242 56.400 0.029 0.000 0.896 151 E CB 0.297 30.004 29.700 0.011 0.000 1.012 151 E HN 0.487 nan 8.360 nan 0.000 0.475 152 L N 0.759 121.992 121.223 0.018 0.000 2.333 152 L HA 0.509 4.849 4.340 0.000 0.000 0.269 152 L C -0.168 176.719 176.870 0.028 0.000 1.010 152 L CA -0.915 53.933 54.840 0.014 0.000 0.818 152 L CB 1.510 43.562 42.059 -0.012 0.000 1.306 152 L HN -0.037 nan 8.230 nan 0.000 0.430 153 N N 1.135 119.831 118.700 -0.007 0.000 2.825 153 N HA 0.784 5.525 4.740 0.000 0.000 0.253 153 N C -1.873 173.603 175.510 -0.056 0.000 1.426 153 N CA -0.374 52.672 53.050 -0.005 0.000 0.851 153 N CB 2.550 41.052 38.487 0.025 0.000 1.470 153 N HN 0.456 nan 8.380 nan 0.000 0.517 154 L N -1.740 119.451 121.223 -0.053 0.000 2.892 154 L HA 0.843 5.183 4.340 0.000 0.000 0.269 154 L C -1.574 175.252 176.870 -0.074 0.000 1.058 154 L CA -0.905 53.892 54.840 -0.073 0.000 0.923 154 L CB 1.100 43.112 42.059 -0.078 0.000 1.518 154 L HN 0.176 nan 8.230 nan 0.000 0.402 155 V N -0.261 119.605 119.914 -0.080 0.000 2.888 155 V HA 1.015 5.135 4.120 0.000 0.000 0.309 155 V C -1.009 174.972 176.094 -0.188 0.000 1.114 155 V CA 0.400 62.607 62.300 -0.155 0.000 0.940 155 V CB 1.797 33.550 31.823 -0.117 0.000 1.021 155 V HN 1.584 nan 8.190 nan 0.000 0.426 156 A N 4.873 127.477 122.820 -0.360 0.000 2.498 156 A HA 0.953 5.273 4.320 0.000 0.000 0.298 156 A C -1.284 176.059 177.584 -0.402 0.000 1.075 156 A CA -0.586 51.328 52.037 -0.204 0.000 0.714 156 A CB 1.749 20.737 19.000 -0.021 0.000 1.299 156 A HN 0.995 nan 8.150 nan 0.000 0.407 157 H N 0.471 119.691 119.070 0.250 0.000 2.690 157 H HA 0.538 5.095 4.556 0.000 0.000 0.368 157 H C 0.986 176.485 175.328 0.286 0.000 1.150 157 H CA -0.060 56.140 56.048 0.254 0.000 1.174 157 H CB 2.244 32.087 29.762 0.136 0.000 1.684 157 H HN 0.792 nan 8.280 nan 0.000 0.538 158 A N 1.607 124.643 122.820 0.360 0.000 2.076 158 A HA -0.209 4.111 4.320 0.000 0.000 0.220 158 A C 1.486 179.131 177.584 0.101 0.000 1.160 158 A CA 1.917 54.033 52.037 0.130 0.000 0.653 158 A CB -0.587 18.465 19.000 0.085 0.000 0.801 158 A HN 0.758 nan 8.150 nan 0.000 0.455 159 D N -2.610 117.878 120.400 0.147 0.000 2.363 159 D HA 0.286 4.926 4.640 0.000 0.000 0.226 159 D C 1.160 177.519 176.300 0.098 0.000 1.020 159 D CA 1.048 55.102 54.000 0.090 0.000 0.892 159 D CB -0.354 40.481 40.800 0.058 0.000 0.900 159 D HN 0.714 nan 8.370 nan 0.000 0.531 160 G N -0.484 108.409 108.800 0.155 0.000 2.218 160 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 160 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 160 G C 0.469 175.520 174.900 0.252 0.000 0.994 160 G CA 0.184 45.392 45.100 0.179 0.000 0.637 160 G HN 0.784 nan 8.290 nan 0.000 0.505 161 T N -0.712 113.973 114.554 0.220 0.000 2.922 161 T HA 0.757 5.107 4.350 0.000 0.000 0.285 161 T C -0.320 174.581 174.700 0.334 0.000 1.005 161 T CA 0.211 62.394 62.100 0.138 0.000 1.061 161 T CB 1.973 70.871 68.868 0.049 0.000 1.007 161 T HN 1.687 nan 8.240 nan 0.000 0.502 162 Y N -1.799 118.581 120.300 0.134 0.000 2.662 162 Y HA 0.719 5.269 4.550 0.000 0.000 0.334 162 Y C -1.336 174.572 175.900 0.014 0.000 1.185 162 Y CA -1.714 56.432 58.100 0.077 0.000 1.074 162 Y CB 0.702 39.177 38.460 0.025 0.000 1.330 162 Y HN 1.015 nan 8.280 nan 0.000 0.458 163 A N 1.425 124.309 122.820 0.106 0.000 2.455 163 A HA 0.754 5.074 4.320 0.000 0.000 0.300 163 A C -2.031 175.500 177.584 -0.088 0.000 1.040 163 A CA -0.862 51.152 52.037 -0.038 0.000 0.697 163 A CB 1.598 20.567 19.000 -0.052 0.000 1.265 163 A HN 0.822 nan 8.150 nan 0.000 0.407 164 V N 2.468 122.209 119.914 -0.287 0.000 2.394 164 V HA 0.371 4.492 4.120 0.000 0.000 0.282 164 V C -0.901 174.864 176.094 -0.547 0.000 1.031 164 V CA -0.441 61.592 62.300 -0.446 0.000 0.881 164 V CB 1.549 32.965 31.823 -0.678 0.000 0.982 164 V HN 0.893 nan 8.190 nan 0.000 0.451 165 D N 4.859 125.096 120.400 -0.272 0.000 2.233 165 D HA 0.526 5.166 4.640 0.000 0.000 0.240 165 D C -0.272 175.994 176.300 -0.056 0.000 1.074 165 D CA -0.055 53.863 54.000 -0.138 0.000 0.838 165 D CB 1.599 42.365 40.800 -0.056 0.000 1.124 165 D HN 0.417 nan 8.370 nan 0.000 0.475 166 M N 2.105 121.735 119.600 0.050 0.000 2.142 166 M HA 0.230 4.710 4.480 0.000 0.000 0.299 166 M C -1.543 174.813 176.300 0.094 0.000 0.960 166 M CA -0.553 54.823 55.300 0.126 0.000 0.920 166 M CB 1.241 34.031 32.600 0.318 0.000 1.541 166 M HN 0.216 nan 8.290 nan 0.000 0.429 167 Q N 5.227 125.066 119.800 0.064 0.000 2.431 167 Q HA 0.427 4.767 4.340 0.000 0.000 0.249 167 Q C -0.731 175.295 176.000 0.044 0.000 1.025 167 Q CA -0.618 55.216 55.803 0.052 0.000 0.835 167 Q CB 1.565 30.330 28.738 0.046 0.000 1.207 167 Q HN 0.658 nan 8.270 nan 0.000 0.490 168 V N 0.627 120.565 119.914 0.041 0.000 2.398 168 V HA 0.449 4.569 4.120 0.000 0.000 0.286 168 V C -0.355 175.752 176.094 0.022 0.000 1.026 168 V CA -1.192 61.124 62.300 0.027 0.000 0.868 168 V CB 1.282 33.117 31.823 0.020 0.000 0.982 168 V HN 0.580 nan 8.190 nan 0.000 0.443 169 L N 6.136 127.370 121.223 0.020 0.000 2.342 169 L HA 0.524 4.864 4.340 0.000 0.000 0.285 169 L C 0.281 177.159 176.870 0.013 0.000 1.095 169 L CA 0.565 55.416 54.840 0.018 0.000 0.843 169 L CB -0.277 41.794 42.059 0.020 0.000 1.201 169 L HN 0.775 nan 8.230 nan 0.000 0.445 170 R N 3.789 124.296 120.500 0.012 0.000 2.740 170 R HA 0.343 4.683 4.340 0.000 0.000 0.282 170 R C 0.147 176.451 176.300 0.008 0.000 0.969 170 R CA -0.998 55.107 56.100 0.008 0.000 0.918 170 R CB 1.373 31.676 30.300 0.006 0.000 1.175 170 R HN 0.583 nan 8.270 nan 0.000 0.464 171 N N 1.167 119.871 118.700 0.007 0.000 2.691 171 N HA -0.244 4.496 4.740 0.000 0.000 0.257 171 N C 0.465 175.980 175.510 0.008 0.000 0.966 171 N CA 1.704 54.758 53.050 0.006 0.000 0.810 171 N CB -0.642 37.847 38.487 0.005 0.000 0.932 171 N HN 1.074 nan 8.380 nan 0.000 0.546 172 G N -2.051 106.755 108.800 0.010 0.000 2.140 172 G HA2 -0.220 3.740 3.960 0.000 0.000 0.211 172 G HA3 -0.220 3.740 3.960 0.000 0.000 0.211 172 G C -0.118 174.789 174.900 0.011 0.000 1.013 172 G CA 0.242 45.348 45.100 0.010 0.000 0.705 172 G HN 0.517 nan 8.290 nan 0.000 0.508 173 T N -0.333 114.229 114.554 0.012 0.000 3.159 173 T HA 0.344 4.694 4.350 0.000 0.000 0.343 173 T C -0.355 174.355 174.700 0.016 0.000 1.364 173 T CA -0.933 61.175 62.100 0.013 0.000 1.102 173 T CB 1.464 70.339 68.868 0.012 0.000 1.263 173 T HN 0.338 nan 8.240 nan 0.000 0.477 174 K N 2.408 122.818 120.400 0.018 0.000 2.307 174 K HA 0.356 4.676 4.320 0.000 0.000 0.285 174 K C -0.117 176.497 176.600 0.023 0.000 1.073 174 K CA -0.265 56.035 56.287 0.021 0.000 0.996 174 K CB 0.095 32.608 32.500 0.022 0.000 0.994 174 K HN 0.262 nan 8.250 nan 0.000 0.452 175 V N 3.669 123.598 119.914 0.024 0.000 2.644 175 V HA 0.289 4.409 4.120 0.000 0.000 0.295 175 V C 0.278 176.393 176.094 0.036 0.000 1.053 175 V CA -0.778 61.538 62.300 0.027 0.000 0.987 175 V CB 1.627 33.464 31.823 0.023 0.000 1.006 175 V HN 0.367 nan 8.190 nan 0.000 0.472 176 V N 4.815 124.753 119.914 0.040 0.000 2.962 176 V HA 0.855 4.975 4.120 0.000 0.000 0.313 176 V C -0.344 175.790 176.094 0.066 0.000 1.099 176 V CA -0.821 61.510 62.300 0.051 0.000 0.971 176 V CB 2.140 33.987 31.823 0.040 0.000 1.028 176 V HN 1.080 nan 8.190 nan 0.000 0.430 177 R N 1.200 121.757 120.500 0.095 0.000 2.824 177 R HA 0.606 4.946 4.340 0.000 0.000 0.267 177 R C -1.751 174.662 176.300 0.188 0.000 1.035 177 R CA -0.455 55.724 56.100 0.132 0.000 0.887 177 R CB 1.464 31.847 30.300 0.139 0.000 1.262 177 R HN 0.632 nan 8.270 nan 0.000 0.487 178 S N 1.441 117.249 115.700 0.179 0.000 2.566 178 S HA 0.957 5.427 4.470 0.000 0.000 0.298 178 S C -1.262 173.482 174.600 0.239 0.000 1.083 178 S CA -0.548 57.707 58.200 0.092 0.000 0.978 178 S CB 0.877 64.081 63.200 0.005 0.000 1.073 178 S HN 0.513 nan 8.310 nan 0.000 0.491 179 F N 0.454 120.408 119.950 0.007 0.000 2.807 179 F HA 0.594 5.121 4.527 0.000 0.000 0.316 179 F C -0.997 174.808 175.800 0.009 0.000 1.162 179 F CA -1.159 56.842 58.000 0.002 0.000 0.910 179 F CB 1.191 40.193 39.000 0.004 0.000 1.314 179 F HN 0.529 nan 8.300 nan 0.000 0.454 180 R N 2.727 123.335 120.500 0.181 0.000 2.352 180 R HA 0.468 4.809 4.340 0.000 0.000 0.304 180 R C -2.975 173.477 176.300 0.252 0.000 1.104 180 R CA -1.911 54.224 56.100 0.058 0.000 0.991 180 R CB 1.282 31.492 30.300 -0.150 0.000 1.140 180 R HN 0.514 nan 8.270 nan 0.000 0.540 181 P HA 0.081 nan 4.420 nan 0.000 0.272 181 P C -0.674 176.809 177.300 0.305 0.000 1.223 181 P CA -0.041 63.265 63.100 0.344 0.000 0.784 181 P CB 1.216 33.110 31.700 0.324 0.000 0.923 182 D N -0.032 120.500 120.400 0.219 0.000 2.423 182 D HA 0.169 4.809 4.640 0.000 0.000 0.208 182 D C -0.001 176.439 176.300 0.233 0.000 1.068 182 D CA 0.769 54.893 54.000 0.206 0.000 0.860 182 D CB 0.404 41.291 40.800 0.145 0.000 0.992 182 D HN 0.280 nan 8.370 nan 0.000 0.504 183 F N 0.402 120.354 119.950 0.004 0.000 2.719 183 F HA 0.322 4.849 4.527 0.000 0.000 0.309 183 F C -1.811 173.948 175.800 -0.068 0.000 1.138 183 F CA -0.849 57.126 58.000 -0.043 0.000 0.943 183 F CB 1.582 40.541 39.000 -0.069 0.000 1.304 183 F HN -0.410 nan 8.300 nan 0.000 0.445 184 V N 4.233 124.042 119.914 -0.175 0.000 2.760 184 V HA 0.575 4.695 4.120 0.000 0.000 0.309 184 V C -1.500 174.556 176.094 -0.064 0.000 1.077 184 V CA -0.772 61.474 62.300 -0.091 0.000 0.910 184 V CB 1.816 33.543 31.823 -0.161 0.000 1.008 184 V HN 0.670 nan 8.190 nan 0.000 0.424 185 L N 5.782 126.959 121.223 -0.077 0.000 2.325 185 L HA 0.686 5.026 4.340 0.000 0.000 0.281 185 L C -0.794 175.937 176.870 -0.232 0.000 1.004 185 L CA 0.092 54.853 54.840 -0.131 0.000 0.823 185 L CB 1.116 43.032 42.059 -0.239 0.000 1.236 185 L HN 0.577 nan 8.230 nan 0.000 0.415 186 I N 6.019 126.477 120.570 -0.187 0.000 2.330 186 I HA 0.449 4.619 4.170 0.000 0.000 0.289 186 I C 0.548 176.557 176.117 -0.180 0.000 1.001 186 I CA -0.557 60.624 61.300 -0.199 0.000 1.193 186 I CB 1.244 39.188 38.000 -0.092 0.000 1.345 186 I HN 0.641 nan 8.210 nan 0.000 0.461 187 R N 3.873 124.250 120.500 -0.205 0.000 2.476 187 R HA 0.206 4.546 4.340 0.000 0.000 0.276 187 R C 0.123 176.353 176.300 -0.116 0.000 0.941 187 R CA -0.008 56.016 56.100 -0.126 0.000 1.088 187 R CB 0.709 30.978 30.300 -0.051 0.000 1.216 187 R HN 0.621 nan 8.270 nan 0.000 0.533 188 Q N 0.197 119.919 119.800 -0.129 0.000 2.266 188 Q HA 0.210 4.550 4.340 0.000 0.000 0.261 188 Q C -1.026 175.001 176.000 0.044 0.000 0.985 188 Q CA -0.691 55.087 55.803 -0.042 0.000 0.873 188 Q CB 1.233 29.949 28.738 -0.037 0.000 1.306 188 Q HN 0.197 nan 8.270 nan 0.000 0.447 189 H N 1.000 120.122 119.070 0.087 0.000 2.886 189 H HA 0.123 4.680 4.556 0.000 0.000 0.329 189 H C 0.350 175.755 175.328 0.129 0.000 1.044 189 H CA 0.693 56.753 56.048 0.019 0.000 1.456 189 H CB 1.277 30.810 29.762 -0.382 0.000 1.464 189 H HN 0.755 nan 8.280 nan 0.000 0.573 190 A N 4.032 126.813 122.820 -0.065 0.000 2.238 190 A HA 0.162 4.482 4.320 0.000 0.000 0.210 190 A C -0.168 176.990 177.584 -0.710 0.000 1.179 190 A CA 0.298 51.937 52.037 -0.664 0.000 0.827 190 A CB 0.041 18.324 19.000 -1.195 0.000 0.856 190 A HN 0.462 nan 8.150 nan 0.000 0.488 191 F N -1.278 118.879 119.950 0.344 0.000 2.914 191 F HA 0.743 5.270 4.527 0.000 0.000 0.379 191 F C 0.829 176.803 175.800 0.290 0.000 1.324 191 F CA -0.519 57.638 58.000 0.262 0.000 1.112 191 F CB 0.050 39.190 39.000 0.234 0.000 1.574 191 F HN 0.265 nan 8.300 nan 0.000 0.483 192 G N -0.116 108.905 108.800 0.369 0.000 2.528 192 G HA2 0.017 3.977 3.960 0.000 0.000 0.681 192 G HA3 0.017 3.977 3.960 0.000 0.000 0.681 192 G C -0.705 174.174 174.900 -0.035 0.000 1.340 192 G CA -0.642 44.478 45.100 0.035 0.000 0.855 192 G HN 0.498 nan 8.290 nan 0.000 0.649 193 M N 1.061 120.543 119.600 -0.198 0.000 2.465 193 M HA 0.319 4.799 4.480 0.000 0.000 0.249 193 M C 1.725 177.938 176.300 -0.145 0.000 1.130 193 M CA 0.867 56.028 55.300 -0.231 0.000 1.067 193 M CB 0.294 32.650 32.600 -0.407 0.000 1.394 193 M HN 0.938 nan 8.290 nan 0.000 0.483 194 A N 1.468 124.226 122.820 -0.103 0.000 2.366 194 A HA 0.108 4.428 4.320 0.000 0.000 0.250 194 A C 0.038 177.588 177.584 -0.057 0.000 1.099 194 A CA -0.268 51.730 52.037 -0.065 0.000 0.794 194 A CB 0.053 19.036 19.000 -0.029 0.000 1.056 194 A HN 0.441 nan 8.150 nan 0.000 0.499 195 E N 0.597 120.773 120.200 -0.041 0.000 2.481 195 E HA -0.022 4.328 4.350 0.000 0.000 0.263 195 E C -0.239 176.341 176.600 -0.035 0.000 0.992 195 E CA 0.457 56.834 56.400 -0.039 0.000 0.938 195 E CB -0.028 29.662 29.700 -0.017 0.000 0.933 195 E HN 0.557 nan 8.360 nan 0.000 0.453 196 N N 2.036 120.695 118.700 -0.068 0.000 2.708 196 N HA -0.231 4.510 4.740 0.000 0.000 0.251 196 N C -0.368 175.047 175.510 -0.158 0.000 1.017 196 N CA 1.165 54.158 53.050 -0.095 0.000 0.742 196 N CB -0.715 37.790 38.487 0.031 0.000 0.943 196 N HN 0.561 nan 8.380 nan 0.000 0.539 197 E N -1.048 119.005 120.200 -0.246 0.000 2.562 197 E HA 0.035 4.385 4.350 0.000 0.000 0.214 197 E C -0.505 175.832 176.600 -0.438 0.000 0.979 197 E CA -0.207 56.080 56.400 -0.189 0.000 1.002 197 E CB 0.459 30.174 29.700 0.025 0.000 1.048 197 E HN 0.273 nan 8.360 nan 0.000 0.488 198 D N -0.192 119.848 120.400 -0.599 0.000 2.380 198 D HA 0.069 4.709 4.640 0.000 0.000 0.230 198 D C -0.727 175.215 176.300 -0.597 0.000 1.154 198 D CA -0.300 53.460 54.000 -0.399 0.000 0.859 198 D CB 0.180 40.876 40.800 -0.172 0.000 1.045 198 D HN -0.071 nan 8.370 nan 0.000 0.495 199 F N 2.378 122.265 119.950 -0.105 0.000 2.850 199 F HA 0.327 4.854 4.527 0.000 0.000 0.329 199 F C 2.013 177.623 175.800 -0.317 0.000 1.182 199 F CA -0.596 57.244 58.000 -0.266 0.000 1.270 199 F CB 0.136 38.640 39.000 -0.828 0.000 0.979 199 F HN 0.317 nan 8.300 nan 0.000 0.506 200 R N 0.678 121.247 120.500 0.114 0.000 2.096 200 R HA -0.181 4.159 4.340 0.000 0.000 0.235 200 R C 2.514 178.930 176.300 0.193 0.000 1.127 200 R CA 2.013 58.244 56.100 0.218 0.000 0.968 200 R CB -0.359 30.147 30.300 0.343 0.000 0.861 200 R HN 0.449 nan 8.270 nan 0.000 0.440 201 H N 0.035 119.134 119.070 0.049 0.000 2.421 201 H HA -0.118 4.438 4.556 0.000 0.000 0.298 201 H C 1.915 177.258 175.328 0.024 0.000 1.087 201 H CA 1.327 57.397 56.048 0.037 0.000 1.330 201 H CB -0.633 29.138 29.762 0.014 0.000 1.388 201 H HN 0.295 nan 8.280 nan 0.000 0.526 202 L N 0.435 121.363 121.223 -0.491 0.000 2.109 202 L HA -0.075 4.266 4.340 0.000 0.000 0.207 202 L C 2.858 179.659 176.870 -0.115 0.000 1.086 202 L CA 0.626 55.276 54.840 -0.317 0.000 0.760 202 L CB -0.235 41.629 42.059 -0.324 0.000 0.910 202 L HN 0.098 nan 8.230 nan 0.000 0.437 203 V N 0.346 120.209 119.914 -0.085 0.000 2.343 203 V HA -0.282 3.838 4.120 0.000 0.000 0.247 203 V C 2.341 178.467 176.094 0.053 0.000 1.051 203 V CA 1.737 64.052 62.300 0.025 0.000 1.036 203 V CB -0.266 31.623 31.823 0.109 0.000 0.654 203 V HN 0.301 nan 8.190 nan 0.000 0.451 204 I N 0.726 121.344 120.570 0.079 0.000 2.226 204 I HA -0.176 3.994 4.170 0.000 0.000 0.245 204 I C 2.587 178.716 176.117 0.020 0.000 1.100 204 I CA 1.738 63.067 61.300 0.048 0.000 1.374 204 I CB -0.872 37.177 38.000 0.082 0.000 1.057 204 I HN 0.406 nan 8.210 nan 0.000 0.413 205 G N 0.484 109.268 108.800 -0.027 0.000 2.422 205 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 205 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 205 G C 1.730 176.594 174.900 -0.060 0.000 1.146 205 G CA 0.549 45.606 45.100 -0.073 0.000 0.769 205 G HN 0.237 nan 8.290 nan 0.000 0.547 206 M N -0.387 119.168 119.600 -0.075 0.000 2.175 206 M HA -0.040 4.440 4.480 0.000 0.000 0.264 206 M C 2.606 178.830 176.300 -0.126 0.000 1.063 206 M CA 1.454 56.675 55.300 -0.130 0.000 1.119 206 M CB -0.145 32.394 32.600 -0.101 0.000 1.377 206 M HN 0.252 nan 8.290 nan 0.000 0.415 207 Q N 0.004 119.765 119.800 -0.065 0.000 2.119 207 Q HA -0.182 4.158 4.340 0.000 0.000 0.201 207 Q C 1.766 177.740 176.000 -0.044 0.000 0.972 207 Q CA 1.715 57.475 55.803 -0.071 0.000 0.847 207 Q CB -0.477 28.217 28.738 -0.074 0.000 0.903 207 Q HN 0.540 nan 8.270 nan 0.000 0.433 208 Y N -0.181 120.039 120.300 -0.133 0.000 2.274 208 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 208 Y C 1.845 177.670 175.900 -0.126 0.000 1.145 208 Y CA 1.510 59.544 58.100 -0.111 0.000 1.203 208 Y CB -0.319 38.084 38.460 -0.095 0.000 0.984 208 Y HN 0.221 nan 8.280 nan 0.000 0.533 209 A N -0.688 122.135 122.820 0.006 0.000 2.208 209 A HA 0.269 4.590 4.320 0.000 0.000 0.209 209 A C 1.906 179.344 177.584 -0.242 0.000 1.161 209 A CA 0.854 52.772 52.037 -0.198 0.000 0.782 209 A CB -1.239 17.357 19.000 -0.674 0.000 0.816 209 A HN 0.835 nan 8.150 nan 0.000 0.477 210 G N -0.879 107.815 108.800 -0.176 0.000 2.160 210 G HA2 -0.225 3.735 3.960 0.000 0.000 0.251 210 G HA3 -0.225 3.735 3.960 0.000 0.000 0.251 210 G C 0.081 174.878 174.900 -0.172 0.000 1.008 210 G CA 0.252 45.267 45.100 -0.141 0.000 0.724 210 G HN 0.458 nan 8.290 nan 0.000 0.514 211 L N 2.081 123.151 121.223 -0.255 0.000 2.534 211 L HA 0.230 4.570 4.340 0.000 0.000 0.271 211 L C -0.844 175.863 176.870 -0.272 0.000 1.178 211 L CA -1.274 53.408 54.840 -0.263 0.000 0.907 211 L CB 0.475 42.353 42.059 -0.302 0.000 1.164 211 L HN 0.107 nan 8.230 nan 0.000 0.482 212 P HA 0.212 nan 4.420 nan 0.000 0.274 212 P C -0.923 175.794 177.300 -0.972 0.000 1.231 212 P CA -0.282 62.548 63.100 -0.450 0.000 0.790 212 P CB 1.635 33.184 31.700 -0.253 0.000 0.951 213 S N 0.633 115.832 115.700 -0.836 0.000 2.611 213 S HA 0.635 5.105 4.470 0.000 0.000 0.268 213 S C -1.181 173.243 174.600 -0.295 0.000 1.156 213 S CA -0.833 56.882 58.200 -0.808 0.000 0.817 213 S CB 0.647 63.590 63.200 -0.428 0.000 1.122 213 S HN 0.285 nan 8.310 nan 0.000 0.466 214 I N 2.011 122.520 120.570 -0.102 0.000 2.447 214 I HA 0.409 4.579 4.170 0.000 0.000 0.287 214 I C -0.400 175.698 176.117 -0.031 0.000 1.023 214 I CA -0.673 60.642 61.300 0.026 0.000 1.083 214 I CB 1.863 39.947 38.000 0.140 0.000 1.245 214 I HN 0.588 nan 8.210 nan 0.000 0.434 215 N N 2.848 121.529 118.700 -0.032 0.000 2.294 215 N HA 0.172 4.912 4.740 0.000 0.000 0.248 215 N C 0.024 175.525 175.510 -0.014 0.000 1.300 215 N CA -0.181 52.863 53.050 -0.009 0.000 0.925 215 N CB 0.615 39.092 38.487 -0.018 0.000 1.188 215 N HN 0.637 nan 8.380 nan 0.000 0.512 216 S N -0.381 115.327 115.700 0.014 0.000 2.568 216 S HA 0.057 4.527 4.470 0.000 0.000 0.282 216 S C 1.663 176.280 174.600 0.028 0.000 1.338 216 S CA -0.436 57.766 58.200 0.003 0.000 1.045 216 S CB 0.125 63.350 63.200 0.042 0.000 0.873 216 S HN 0.439 nan 8.310 nan 0.000 0.516 217 L N 1.191 122.413 121.223 -0.001 0.000 2.131 217 L HA -0.110 4.231 4.340 0.000 0.000 0.210 217 L C 2.885 179.817 176.870 0.104 0.000 1.092 217 L CA 1.859 56.723 54.840 0.040 0.000 0.759 217 L CB -0.673 41.378 42.059 -0.013 0.000 0.903 217 L HN 0.960 nan 8.230 nan 0.000 0.435 218 E N 0.592 120.840 120.200 0.079 0.000 2.058 218 E HA -0.267 4.083 4.350 0.000 0.000 0.194 218 E C 2.265 178.970 176.600 0.174 0.000 0.997 218 E CA 1.918 58.382 56.400 0.107 0.000 0.801 218 E CB 0.020 29.779 29.700 0.098 0.000 0.746 218 E HN 0.514 nan 8.360 nan 0.000 0.450 219 S N 0.365 116.188 115.700 0.205 0.000 2.383 219 S HA -0.117 4.353 4.470 0.000 0.000 0.227 219 S C 2.123 176.912 174.600 0.315 0.000 1.026 219 S CA 1.018 59.401 58.200 0.305 0.000 0.981 219 S CB -0.551 62.840 63.200 0.317 0.000 0.818 219 S HN 0.360 nan 8.310 nan 0.000 0.472 220 I N 0.235 120.956 120.570 0.252 0.000 2.226 220 I HA -0.138 4.033 4.170 0.000 0.000 0.245 220 I C 2.544 178.950 176.117 0.483 0.000 1.100 220 I CA 1.730 63.224 61.300 0.324 0.000 1.374 220 I CB -0.459 37.677 38.000 0.227 0.000 1.057 220 I HN 0.304 nan 8.210 nan 0.000 0.413 221 Y N 1.932 122.378 120.300 0.244 0.000 2.181 221 Y HA -0.225 4.326 4.550 0.000 0.000 0.288 221 Y C 2.278 178.147 175.900 -0.051 0.000 1.146 221 Y CA 1.665 59.882 58.100 0.195 0.000 1.164 221 Y CB -0.297 38.209 38.460 0.077 0.000 0.982 221 Y HN 0.168 nan 8.280 nan 0.000 0.515 222 N N -0.605 118.055 118.700 -0.066 0.000 2.550 222 N HA -0.122 4.618 4.740 0.000 0.000 0.186 222 N C 0.705 176.046 175.510 -0.282 0.000 1.110 222 N CA 0.629 53.419 53.050 -0.433 0.000 0.912 222 N CB -0.260 37.502 38.487 -1.208 0.000 0.968 222 N HN 0.323 nan 8.380 nan 0.000 0.448 223 F N 0.107 119.976 119.950 -0.135 0.000 2.797 223 F HA 0.066 4.594 4.527 0.000 0.000 0.302 223 F C 2.172 177.885 175.800 -0.145 0.000 1.130 223 F CA -0.269 57.771 58.000 0.067 0.000 1.387 223 F CB -0.297 38.864 39.000 0.269 0.000 1.107 223 F HN 0.066 nan 8.300 nan 0.000 0.577 224 C N -0.197 118.717 119.300 -0.644 0.000 2.425 224 C HA -0.107 4.353 4.460 0.000 0.000 0.277 224 C C 0.872 175.527 174.990 -0.557 0.000 1.280 224 C CA 0.856 59.110 59.018 -1.274 0.000 1.744 224 C CB -0.885 25.800 27.740 -1.758 0.000 1.989 224 C HN 0.129 nan 8.230 nan 0.000 0.491 225 D N 0.328 120.510 120.400 -0.363 0.000 2.392 225 D HA 0.116 4.756 4.640 0.000 0.000 0.228 225 D C 0.661 176.978 176.300 0.028 0.000 1.074 225 D CA -0.146 53.768 54.000 -0.144 0.000 0.838 225 D CB 1.242 41.930 40.800 -0.187 0.000 1.067 225 D HN 0.438 nan 8.370 nan 0.000 0.511 226 K N 3.167 123.655 120.400 0.147 0.000 2.063 226 K HA -0.117 4.203 4.320 0.000 0.000 0.208 226 K C -1.031 175.637 176.600 0.114 0.000 1.048 226 K CA 1.162 57.545 56.287 0.160 0.000 0.928 226 K CB -0.312 32.335 32.500 0.246 0.000 0.713 226 K HN 0.179 nan 8.250 nan 0.000 0.442 227 P HA -0.159 nan 4.420 nan 0.000 0.223 227 P C 0.698 177.980 177.300 -0.031 0.000 1.151 227 P CA 0.726 63.787 63.100 -0.065 0.000 0.787 227 P CB -0.202 31.314 31.700 -0.308 0.000 0.788 228 W N 0.198 121.370 121.300 -0.214 0.000 2.418 228 W HA -0.109 4.551 4.660 0.000 0.000 0.292 228 W C 1.346 177.856 176.519 -0.015 0.000 1.213 228 W CA 0.803 58.062 57.345 -0.144 0.000 1.283 228 W CB -0.268 29.091 29.460 -0.170 0.000 1.119 228 W HN -0.253 nan 8.180 nan 0.000 0.542 229 V N 0.775 120.723 119.914 0.056 0.000 2.358 229 V HA -0.313 3.807 4.120 0.000 0.000 0.246 229 V C 1.989 178.017 176.094 -0.111 0.000 1.047 229 V CA 1.994 64.221 62.300 -0.122 0.000 1.035 229 V CB -1.276 30.330 31.823 -0.361 0.000 0.658 229 V HN 0.087 nan 8.190 nan 0.000 0.452 230 F N 1.260 121.132 119.950 -0.130 0.000 2.216 230 F HA -0.128 4.399 4.527 0.000 0.000 0.300 230 F C 2.278 177.990 175.800 -0.148 0.000 1.085 230 F CA 1.154 59.096 58.000 -0.097 0.000 1.326 230 F CB -0.306 38.666 39.000 -0.047 0.000 1.027 230 F HN 0.088 nan 8.300 nan 0.000 0.497 231 A N -0.307 122.484 122.820 -0.049 0.000 1.940 231 A HA -0.215 4.105 4.320 0.000 0.000 0.219 231 A C 2.139 179.542 177.584 -0.302 0.000 1.176 231 A CA 1.583 53.509 52.037 -0.186 0.000 0.631 231 A CB -0.585 18.223 19.000 -0.319 0.000 0.814 231 A HN 0.443 nan 8.150 nan 0.000 0.446 232 Q N -0.717 118.847 119.800 -0.393 0.000 2.119 232 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 232 Q C 2.109 177.898 176.000 -0.351 0.000 0.972 232 Q CA 1.577 57.120 55.803 -0.435 0.000 0.847 232 Q CB -0.426 27.942 28.738 -0.617 0.000 0.903 232 Q HN 0.811 nan 8.270 nan 0.000 0.433 233 M N -0.271 119.120 119.600 -0.349 0.000 2.175 233 M HA -0.116 4.364 4.480 0.000 0.000 0.264 233 M C 2.242 178.397 176.300 -0.242 0.000 1.063 233 M CA 0.881 55.999 55.300 -0.303 0.000 1.119 233 M CB -0.255 32.083 32.600 -0.435 0.000 1.377 233 M HN -0.073 nan 8.290 nan 0.000 0.415 234 V N 0.530 120.277 119.914 -0.278 0.000 2.343 234 V HA -0.244 3.876 4.120 0.000 0.000 0.247 234 V C 2.659 178.746 176.094 -0.012 0.000 1.051 234 V CA 2.000 64.260 62.300 -0.067 0.000 1.036 234 V CB -1.219 30.597 31.823 -0.012 0.000 0.654 234 V HN 0.526 nan 8.190 nan 0.000 0.451 235 A N -0.258 122.484 122.820 -0.129 0.000 1.930 235 A HA -0.129 4.191 4.320 0.000 0.000 0.217 235 A C 2.176 179.655 177.584 -0.174 0.000 1.175 235 A CA 1.642 53.596 52.037 -0.138 0.000 0.627 235 A CB -0.484 18.407 19.000 -0.183 0.000 0.815 235 A HN 0.510 nan 8.150 nan 0.000 0.443 236 I N -1.796 118.616 120.570 -0.264 0.000 2.202 236 I HA -0.212 3.958 4.170 0.000 0.000 0.242 236 I C 2.310 178.219 176.117 -0.346 0.000 1.091 236 I CA 1.423 62.469 61.300 -0.424 0.000 1.368 236 I CB -0.335 37.200 38.000 -0.774 0.000 1.058 236 I HN 0.445 nan 8.210 nan 0.000 0.410 237 F N 2.108 121.869 119.950 -0.316 0.000 2.126 237 F HA -0.262 4.265 4.527 0.000 0.000 0.299 237 F C 2.390 178.160 175.800 -0.051 0.000 1.096 237 F CA 1.778 59.766 58.000 -0.020 0.000 1.255 237 F CB -0.357 38.694 39.000 0.085 0.000 0.997 237 F HN -0.138 nan 8.300 nan 0.000 0.479 238 K N -0.648 119.655 120.400 -0.161 0.000 2.097 238 K HA -0.130 4.190 4.320 0.000 0.000 0.206 238 K C 2.011 178.475 176.600 -0.227 0.000 1.049 238 K CA 1.866 58.002 56.287 -0.251 0.000 0.933 238 K CB -0.446 31.985 32.500 -0.115 0.000 0.717 238 K HN 0.279 nan 8.250 nan 0.000 0.442 239 T N 1.496 115.939 114.554 -0.186 0.000 2.737 239 T HA -0.043 4.307 4.350 0.000 0.000 0.265 239 T C 1.768 176.379 174.700 -0.148 0.000 1.038 239 T CA 0.999 63.005 62.100 -0.157 0.000 1.144 239 T CB 0.007 68.781 68.868 -0.156 0.000 0.866 239 T HN 0.106 nan 8.240 nan 0.000 0.434 240 L N -0.039 121.089 121.223 -0.158 0.000 2.416 240 L HA 0.348 4.689 4.340 0.000 0.000 0.216 240 L C 1.293 178.119 176.870 -0.073 0.000 1.098 240 L CA -0.024 54.764 54.840 -0.086 0.000 0.840 240 L CB -0.561 41.476 42.059 -0.037 0.000 0.981 240 L HN 0.453 nan 8.230 nan 0.000 0.462 241 G N -0.505 108.182 108.800 -0.189 0.000 2.705 241 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 241 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 241 G C 0.592 175.466 174.900 -0.044 0.000 1.285 241 G CA -0.456 44.504 45.100 -0.234 0.000 0.800 241 G HN 0.229 nan 8.290 nan 0.000 0.611 242 G N -0.036 108.752 108.800 -0.019 0.000 2.443 242 G HA2 0.060 4.020 3.960 0.000 0.000 0.219 242 G HA3 0.060 4.020 3.960 0.000 0.000 0.219 242 G C 1.437 176.448 174.900 0.186 0.000 1.131 242 G CA 1.860 47.139 45.100 0.299 0.000 0.775 242 G HN 1.320 nan 8.290 nan 0.000 0.547 243 E N 1.396 121.664 120.200 0.115 0.000 2.038 243 E HA -0.139 4.211 4.350 0.000 0.000 0.195 243 E C 2.215 178.915 176.600 0.167 0.000 1.000 243 E CA 1.661 58.125 56.400 0.107 0.000 0.803 243 E CB -0.409 29.330 29.700 0.064 0.000 0.750 243 E HN 0.408 nan 8.360 nan 0.000 0.448 244 K N -1.629 118.884 120.400 0.188 0.000 2.243 244 K HA 0.067 4.388 4.320 0.000 0.000 0.201 244 K C -0.058 176.826 176.600 0.474 0.000 1.051 244 K CA 0.495 56.952 56.287 0.284 0.000 0.970 244 K CB 0.174 32.803 32.500 0.215 0.000 0.755 244 K HN 0.128 nan 8.250 nan 0.000 0.465 245 F N 2.760 122.817 119.950 0.178 0.000 2.824 245 F HA 0.235 4.763 4.527 0.000 0.000 0.375 245 F C -2.589 173.243 175.800 0.052 0.000 1.190 245 F CA -2.635 55.393 58.000 0.047 0.000 1.180 245 F CB 1.508 40.553 39.000 0.075 0.000 1.477 245 F HN -0.197 nan 8.300 nan 0.000 0.542 246 P HA 0.056 nan 4.420 nan 0.000 0.237 246 P C -0.303 176.738 177.300 -0.433 0.000 1.788 246 P CA -0.037 62.926 63.100 -0.227 0.000 1.061 246 P CB 0.410 31.974 31.700 -0.227 0.000 1.967 247 L N 3.631 124.578 121.223 -0.459 0.000 2.455 247 L HA 0.165 4.505 4.340 0.000 0.000 0.272 247 L C 0.457 177.136 176.870 -0.318 0.000 1.174 247 L CA -0.506 54.015 54.840 -0.531 0.000 0.869 247 L CB 0.006 41.657 42.059 -0.680 0.000 1.130 247 L HN 0.191 nan 8.230 nan 0.000 0.474 248 I N 4.169 124.720 120.570 -0.031 0.000 2.813 248 I HA 0.022 4.192 4.170 0.000 0.000 0.287 248 I C 0.473 176.631 176.117 0.069 0.000 1.196 248 I CA -0.095 61.287 61.300 0.137 0.000 1.421 248 I CB 0.379 38.512 38.000 0.222 0.000 1.365 248 I HN 0.672 nan 8.210 nan 0.000 0.591 249 E N 6.401 126.620 120.200 0.032 0.000 2.383 249 E HA 0.144 4.494 4.350 0.000 0.000 0.264 249 E C -0.691 175.906 176.600 -0.006 0.000 1.050 249 E CA -0.029 56.369 56.400 -0.004 0.000 0.896 249 E CB 1.039 30.731 29.700 -0.013 0.000 0.982 249 E HN 0.468 nan 8.360 nan 0.000 0.424 250 Q N 0.841 120.624 119.800 -0.028 0.000 2.472 250 Q HA 0.268 4.608 4.340 0.000 0.000 0.281 250 Q C -1.710 174.210 176.000 -0.133 0.000 0.997 250 Q CA -0.456 55.266 55.803 -0.136 0.000 0.828 250 Q CB 2.286 30.782 28.738 -0.404 0.000 1.443 250 Q HN 0.464 nan 8.270 nan 0.000 0.390 251 T N 2.045 116.488 114.554 -0.186 0.000 2.863 251 T HA 0.427 4.777 4.350 0.000 0.000 0.285 251 T C -1.744 172.745 174.700 -0.351 0.000 1.009 251 T CA -0.353 61.572 62.100 -0.291 0.000 0.989 251 T CB 0.712 69.319 68.868 -0.435 0.000 1.004 251 T HN 0.436 nan 8.240 nan 0.000 0.455 252 Y N 2.799 122.832 120.300 -0.445 0.000 2.335 252 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 252 Y C -1.765 173.919 175.900 -0.361 0.000 0.977 252 Y CA -1.426 56.487 58.100 -0.313 0.000 1.114 252 Y CB 0.714 39.068 38.460 -0.177 0.000 1.182 252 Y HN 0.603 nan 8.280 nan 0.000 0.463 253 Y N 8.417 128.350 120.300 -0.611 0.000 2.334 253 Y HA 0.358 4.908 4.550 0.000 0.000 0.336 253 Y C -1.832 173.609 175.900 -0.765 0.000 0.960 253 Y CA -2.643 55.169 58.100 -0.480 0.000 1.164 253 Y CB 1.392 39.733 38.460 -0.198 0.000 1.155 253 Y HN 0.560 nan 8.280 nan 0.000 0.478 254 P HA -0.142 nan 4.420 nan 0.000 0.218 254 P C -0.645 176.656 177.300 0.002 0.000 1.148 254 P CA 1.531 64.522 63.100 -0.183 0.000 0.822 254 P CB 0.336 32.068 31.700 0.053 0.000 0.784 255 N N -3.939 114.754 118.700 -0.011 0.000 3.277 255 N HA 0.012 4.752 4.740 0.000 0.000 0.278 255 N C 0.936 176.422 175.510 -0.041 0.000 1.544 255 N CA -0.768 52.292 53.050 0.017 0.000 0.869 255 N CB -0.533 37.967 38.487 0.022 0.000 1.584 255 N HN -0.100 nan 8.380 nan 0.000 0.564 256 H N -0.254 118.772 119.070 -0.073 0.000 2.422 256 H HA 0.040 4.596 4.556 0.000 0.000 0.298 256 H C 0.746 176.012 175.328 -0.103 0.000 1.098 256 H CA 1.291 57.262 56.048 -0.129 0.000 1.315 256 H CB -0.061 29.626 29.762 -0.125 0.000 1.382 256 H HN 0.534 nan 8.280 nan 0.000 0.523 257 R N 0.490 120.515 120.500 -0.792 0.000 2.152 257 R HA -0.057 4.283 4.340 0.000 0.000 0.232 257 R C 1.717 177.914 176.300 -0.172 0.000 1.117 257 R CA 1.067 56.874 56.100 -0.488 0.000 0.981 257 R CB 0.120 30.163 30.300 -0.429 0.000 0.870 257 R HN 0.417 nan 8.270 nan 0.000 0.451 258 E N 0.215 120.360 120.200 -0.092 0.000 2.478 258 E HA 0.016 4.366 4.350 0.000 0.000 0.194 258 E C 1.350 178.007 176.600 0.095 0.000 1.045 258 E CA 0.352 56.789 56.400 0.063 0.000 0.868 258 E CB 0.218 30.015 29.700 0.162 0.000 0.885 258 E HN 0.387 nan 8.360 nan 0.000 0.505 259 M N 0.336 119.852 119.600 -0.141 0.000 2.682 259 M HA 0.037 4.517 4.480 0.000 0.000 0.235 259 M C 1.597 177.937 176.300 0.067 0.000 1.114 259 M CA 0.385 55.511 55.300 -0.290 0.000 1.053 259 M CB -0.048 32.231 32.600 -0.535 0.000 1.599 259 M HN 0.034 nan 8.290 nan 0.000 0.520 260 L N -0.659 120.611 121.223 0.079 0.000 2.395 260 L HA -0.015 4.326 4.340 0.000 0.000 0.218 260 L C 0.708 177.661 176.870 0.138 0.000 1.130 260 L CA 0.483 55.399 54.840 0.128 0.000 0.826 260 L CB -0.465 41.642 42.059 0.080 0.000 0.941 260 L HN 0.068 nan 8.230 nan 0.000 0.451 261 T N 2.650 117.303 114.554 0.165 0.000 2.738 261 T HA 0.314 4.664 4.350 0.000 0.000 0.294 261 T C 0.214 174.998 174.700 0.139 0.000 0.914 261 T CA -0.129 62.058 62.100 0.146 0.000 1.052 261 T CB 0.107 69.090 68.868 0.191 0.000 0.897 261 T HN 0.019 nan 8.240 nan 0.000 0.522 262 L N 6.789 127.998 121.223 -0.023 0.000 2.395 262 L HA 0.446 4.786 4.340 0.000 0.000 0.269 262 L C -1.267 175.375 176.870 -0.380 0.000 1.133 262 L CA -1.763 52.926 54.840 -0.252 0.000 0.812 262 L CB 0.259 42.135 42.059 -0.304 0.000 1.125 262 L HN 0.421 nan 8.230 nan 0.000 0.452 263 P HA 0.275 nan 4.420 nan 0.000 0.301 263 P C -0.816 175.983 177.300 -0.836 0.000 1.309 263 P CA -0.542 62.216 63.100 -0.571 0.000 0.782 263 P CB 0.869 32.272 31.700 -0.496 0.000 1.282 264 T N 0.665 114.873 114.554 -0.577 0.000 2.817 264 T HA 0.388 4.739 4.350 0.000 0.000 0.293 264 T C -0.066 174.312 174.700 -0.537 0.000 0.964 264 T CA 0.223 62.034 62.100 -0.481 0.000 1.085 264 T CB -0.349 68.376 68.868 -0.238 0.000 0.921 264 T HN 0.094 nan 8.240 nan 0.000 0.502 265 F N 4.151 124.018 119.950 -0.139 0.000 2.378 265 F HA 0.469 4.996 4.527 0.000 0.000 0.325 265 F C -1.205 174.554 175.800 -0.069 0.000 1.097 265 F CA -2.281 55.650 58.000 -0.115 0.000 1.079 265 F CB 0.106 39.034 39.000 -0.120 0.000 1.240 265 F HN 0.360 nan 8.300 nan 0.000 0.519 266 P HA 0.449 nan 4.420 nan 0.000 0.277 266 P C -1.234 176.161 177.300 0.159 0.000 1.240 266 P CA -0.272 62.954 63.100 0.210 0.000 0.798 266 P CB 1.737 33.525 31.700 0.145 0.000 0.979 267 V N -1.203 118.800 119.914 0.148 0.000 3.141 267 V HA 0.621 4.741 4.120 0.000 0.000 0.312 267 V C -0.509 175.600 176.094 0.025 0.000 1.157 267 V CA -1.033 61.315 62.300 0.081 0.000 1.041 267 V CB 1.811 33.666 31.823 0.053 0.000 1.071 267 V HN 0.276 nan 8.190 nan 0.000 0.441 268 V N 1.651 121.588 119.914 0.039 0.000 2.384 268 V HA 0.531 4.651 4.120 0.000 0.000 0.287 268 V C -0.161 175.982 176.094 0.082 0.000 1.020 268 V CA -0.416 61.888 62.300 0.008 0.000 0.850 268 V CB 1.522 33.382 31.823 0.062 0.000 0.987 268 V HN 0.739 nan 8.190 nan 0.000 0.436 269 V N 5.606 125.579 119.914 0.098 0.000 2.427 269 V HA 0.485 4.606 4.120 0.000 0.000 0.286 269 V C -0.092 176.069 176.094 0.113 0.000 1.034 269 V CA -0.805 61.579 62.300 0.140 0.000 0.893 269 V CB 1.820 33.727 31.823 0.140 0.000 0.982 269 V HN 0.826 nan 8.190 nan 0.000 0.452 270 K N 5.126 125.604 120.400 0.129 0.000 2.413 270 K HA 0.627 4.947 4.320 0.000 0.000 0.257 270 K C -1.051 175.626 176.600 0.129 0.000 0.946 270 K CA -0.276 56.088 56.287 0.127 0.000 0.823 270 K CB 1.921 34.508 32.500 0.146 0.000 1.109 270 K HN 0.534 nan 8.250 nan 0.000 0.427 271 I N 2.905 123.518 120.570 0.072 0.000 2.353 271 I HA 0.281 4.452 4.170 0.000 0.000 0.293 271 I C 1.187 177.294 176.117 -0.017 0.000 0.992 271 I CA 0.101 61.415 61.300 0.024 0.000 1.268 271 I CB 1.162 39.141 38.000 -0.036 0.000 1.387 271 I HN 0.881 nan 8.210 nan 0.000 0.478 272 G N 5.731 114.479 108.800 -0.086 0.000 2.594 272 G HA2 -0.251 3.709 3.960 0.000 0.000 0.297 272 G HA3 -0.251 3.709 3.960 0.000 0.000 0.297 272 G C -0.276 174.660 174.900 0.061 0.000 1.273 272 G CA 0.137 45.064 45.100 -0.288 0.000 0.974 272 G HN 0.915 nan 8.290 nan 0.000 0.552 273 H N -0.345 118.671 119.070 -0.090 0.000 2.589 273 H HA 0.832 5.388 4.556 0.000 0.000 0.335 273 H C -0.035 175.227 175.328 -0.109 0.000 1.019 273 H CA -0.303 55.748 56.048 0.005 0.000 1.213 273 H CB 0.972 30.762 29.762 0.047 0.000 1.472 273 H HN 1.935 nan 8.280 nan 0.000 0.508 274 A N 3.369 126.111 122.820 -0.129 0.000 2.590 274 A HA 0.414 4.734 4.320 0.000 0.000 0.294 274 A C -1.420 175.960 177.584 -0.339 0.000 1.046 274 A CA -0.973 50.847 52.037 -0.362 0.000 0.684 274 A CB 1.289 20.160 19.000 -0.214 0.000 1.279 274 A HN 0.835 nan 8.150 nan 0.000 0.415 275 H N 0.162 119.219 119.070 -0.021 0.000 2.585 275 H HA 0.693 5.249 4.556 0.000 0.000 0.338 275 H C 0.457 175.773 175.328 -0.021 0.000 1.295 275 H CA -0.140 55.860 56.048 -0.080 0.000 1.356 275 H CB 0.984 30.479 29.762 -0.445 0.000 1.736 275 H HN 1.039 nan 8.280 nan 0.000 0.629 276 S N -0.557 115.238 115.700 0.158 0.000 3.682 276 S HA -0.172 4.299 4.470 0.000 0.000 0.354 276 S C 1.289 175.937 174.600 0.080 0.000 1.034 276 S CA 1.063 59.332 58.200 0.116 0.000 1.084 276 S CB -1.737 61.527 63.200 0.106 0.000 0.903 276 S HN 1.332 nan 8.310 nan 0.000 0.470 277 G N 0.119 108.974 108.800 0.091 0.000 2.168 277 G HA2 -0.385 3.575 3.960 0.000 0.000 0.263 277 G HA3 -0.385 3.575 3.960 0.000 0.000 0.263 277 G C 0.056 174.987 174.900 0.052 0.000 0.977 277 G CA 0.661 45.801 45.100 0.066 0.000 0.659 277 G HN 0.775 nan 8.290 nan 0.000 0.533 278 M N 0.634 120.257 119.600 0.039 0.000 2.217 278 M HA 0.446 4.926 4.480 0.000 0.000 0.352 278 M C 1.509 177.815 176.300 0.010 0.000 1.376 278 M CA 1.775 57.081 55.300 0.010 0.000 1.107 278 M CB 0.244 32.831 32.600 -0.022 0.000 1.723 278 M HN 1.432 nan 8.290 nan 0.000 0.461 279 G N 3.360 112.166 108.800 0.011 0.000 2.143 279 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 279 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 279 G C -0.298 174.635 174.900 0.054 0.000 0.981 279 G CA 0.075 45.181 45.100 0.010 0.000 0.665 279 G HN 0.633 nan 8.290 nan 0.000 0.528 280 K N -0.097 120.359 120.400 0.094 0.000 2.185 280 K HA 0.694 5.014 4.320 0.000 0.000 0.269 280 K C -0.405 176.308 176.600 0.190 0.000 0.987 280 K CA -0.712 55.663 56.287 0.147 0.000 0.865 280 K CB 2.681 35.297 32.500 0.192 0.000 1.090 280 K HN 0.058 nan 8.250 nan 0.000 0.450 281 V N 2.707 122.704 119.914 0.139 0.000 2.760 281 V HA 0.275 4.395 4.120 0.000 0.000 0.309 281 V C -0.769 175.252 176.094 -0.121 0.000 1.077 281 V CA -1.008 61.340 62.300 0.080 0.000 0.910 281 V CB 2.044 33.881 31.823 0.023 0.000 1.008 281 V HN 0.661 nan 8.190 nan 0.000 0.424 282 K N 3.114 123.242 120.400 -0.454 0.000 2.227 282 K HA 0.709 5.029 4.320 0.000 0.000 0.280 282 K C -1.368 174.971 176.600 -0.435 0.000 1.041 282 K CA -0.308 55.499 56.287 -0.800 0.000 0.905 282 K CB 1.456 32.831 32.500 -1.876 0.000 1.068 282 K HN 0.485 nan 8.250 nan 0.000 0.470 283 V N 4.715 124.493 119.914 -0.227 0.000 2.487 283 V HA 0.204 4.324 4.120 0.000 0.000 0.298 283 V C 0.101 176.141 176.094 -0.089 0.000 1.028 283 V CA -0.567 61.684 62.300 -0.081 0.000 0.860 283 V CB 1.514 33.449 31.823 0.187 0.000 0.991 283 V HN 0.961 nan 8.190 nan 0.000 0.427 284 E N 2.845 122.912 120.200 -0.223 0.000 2.511 284 E HA 0.165 4.515 4.350 0.000 0.000 0.209 284 E C -0.131 176.174 176.600 -0.492 0.000 0.986 284 E CA 0.108 56.369 56.400 -0.232 0.000 0.974 284 E CB 0.639 30.235 29.700 -0.174 0.000 1.030 284 E HN 0.928 nan 8.360 nan 0.000 0.490 285 N N -1.891 116.306 118.700 -0.838 0.000 2.927 285 N HA 0.010 4.751 4.740 0.000 0.000 0.248 285 N C 0.188 175.040 175.510 -1.097 0.000 1.443 285 N CA -0.715 51.722 53.050 -1.022 0.000 0.870 285 N CB 0.542 38.778 38.487 -0.419 0.000 1.444 285 N HN -0.148 nan 8.380 nan 0.000 0.519 286 H N -0.913 117.646 119.070 -0.851 0.000 2.352 286 H HA -0.156 4.400 4.556 0.000 0.000 0.299 286 H C 0.441 175.690 175.328 -0.131 0.000 1.097 286 H CA 1.842 57.686 56.048 -0.340 0.000 1.311 286 H CB 0.107 29.714 29.762 -0.259 0.000 1.377 286 H HN 0.593 nan 8.280 nan 0.000 0.504 287 Y N 1.309 121.496 120.300 -0.189 0.000 2.128 287 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 287 Y C 2.478 178.283 175.900 -0.157 0.000 1.154 287 Y CA 1.305 59.273 58.100 -0.219 0.000 1.149 287 Y CB -0.628 37.740 38.460 -0.153 0.000 0.976 287 Y HN 0.304 nan 8.280 nan 0.000 0.505 288 D N -1.077 119.338 120.400 0.025 0.000 2.224 288 D HA -0.136 4.504 4.640 0.000 0.000 0.205 288 D C 1.981 178.287 176.300 0.011 0.000 0.965 288 D CA 0.674 54.664 54.000 -0.017 0.000 0.852 288 D CB -0.553 40.211 40.800 -0.060 0.000 0.947 288 D HN 0.254 nan 8.370 nan 0.000 0.494 289 F N 1.716 121.603 119.950 -0.105 0.000 2.146 289 F HA -0.125 4.402 4.527 0.000 0.000 0.298 289 F C 2.309 178.104 175.800 -0.008 0.000 1.096 289 F CA 1.328 59.337 58.000 0.016 0.000 1.275 289 F CB -0.112 39.037 39.000 0.248 0.000 1.008 289 F HN -0.115 nan 8.300 nan 0.000 0.480 290 Q N -0.179 119.638 119.800 0.028 0.000 2.096 290 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 290 Q C 1.802 177.724 176.000 -0.131 0.000 0.982 290 Q CA 1.735 57.490 55.803 -0.080 0.000 0.850 290 Q CB -0.285 28.392 28.738 -0.102 0.000 0.901 290 Q HN 0.377 nan 8.270 nan 0.000 0.422 291 D N 0.269 120.606 120.400 -0.104 0.000 2.117 291 D HA -0.123 4.518 4.640 0.000 0.000 0.198 291 D C 1.780 177.991 176.300 -0.148 0.000 0.982 291 D CA 0.811 54.746 54.000 -0.109 0.000 0.828 291 D CB -0.009 40.742 40.800 -0.082 0.000 0.967 291 D HN 0.157 nan 8.370 nan 0.000 0.464 292 I N 1.253 121.712 120.570 -0.186 0.000 2.252 292 I HA -0.160 4.011 4.170 0.000 0.000 0.245 292 I C 2.452 178.396 176.117 -0.288 0.000 1.102 292 I CA 0.555 61.723 61.300 -0.219 0.000 1.385 292 I CB -1.305 36.558 38.000 -0.228 0.000 1.064 292 I HN -0.128 nan 8.210 nan 0.000 0.414 293 A N 0.938 123.519 122.820 -0.399 0.000 1.940 293 A HA -0.232 4.088 4.320 0.000 0.000 0.219 293 A C 2.531 179.997 177.584 -0.195 0.000 1.176 293 A CA 2.381 54.212 52.037 -0.343 0.000 0.631 293 A CB -0.852 17.940 19.000 -0.346 0.000 0.814 293 A HN 0.560 nan 8.150 nan 0.000 0.446 294 S N -0.699 114.895 115.700 -0.177 0.000 2.423 294 S HA -0.067 4.403 4.470 0.000 0.000 0.231 294 S C 1.659 176.149 174.600 -0.183 0.000 1.014 294 S CA 1.318 59.414 58.200 -0.173 0.000 0.965 294 S CB -0.566 62.554 63.200 -0.133 0.000 0.785 294 S HN 0.240 nan 8.310 nan 0.000 0.495 295 V N 1.351 121.168 119.914 -0.162 0.000 2.591 295 V HA -0.026 4.094 4.120 0.000 0.000 0.249 295 V C 2.595 178.602 176.094 -0.146 0.000 1.053 295 V CA 1.198 63.413 62.300 -0.142 0.000 1.068 295 V CB -0.493 31.258 31.823 -0.120 0.000 0.689 295 V HN 0.454 nan 8.190 nan 0.000 0.462 296 V N 0.564 120.387 119.914 -0.152 0.000 2.490 296 V HA -0.223 3.897 4.120 0.000 0.000 0.250 296 V C 2.682 178.700 176.094 -0.126 0.000 1.061 296 V CA 1.811 64.039 62.300 -0.121 0.000 1.064 296 V CB -0.954 30.805 31.823 -0.107 0.000 0.670 296 V HN 0.555 nan 8.190 nan 0.000 0.461 297 A N -0.113 122.568 122.820 -0.233 0.000 1.933 297 A HA -0.128 4.192 4.320 0.000 0.000 0.218 297 A C 2.173 179.595 177.584 -0.271 0.000 1.175 297 A CA 1.570 53.323 52.037 -0.474 0.000 0.628 297 A CB -0.424 18.012 19.000 -0.939 0.000 0.814 297 A HN 0.520 nan 8.150 nan 0.000 0.444 298 L N -0.197 120.904 121.223 -0.203 0.000 2.093 298 L HA -0.118 4.222 4.340 0.000 0.000 0.208 298 L C 2.778 179.578 176.870 -0.116 0.000 1.085 298 L CA 1.771 56.525 54.840 -0.145 0.000 0.755 298 L CB -0.979 41.006 42.059 -0.123 0.000 0.904 298 L HN 0.633 nan 8.230 nan 0.000 0.435 299 T N -3.821 110.664 114.554 -0.116 0.000 3.113 299 T HA -0.062 4.288 4.350 0.000 0.000 0.256 299 T C 0.985 175.627 174.700 -0.097 0.000 1.131 299 T CA -0.078 61.956 62.100 -0.109 0.000 1.074 299 T CB -0.115 68.680 68.868 -0.123 0.000 0.944 299 T HN 0.373 nan 8.240 nan 0.000 0.516 300 Q N 0.696 120.450 119.800 -0.077 0.000 2.437 300 Q HA -0.189 4.151 4.340 0.000 0.000 0.274 300 Q C 0.164 176.140 176.000 -0.041 0.000 1.165 300 Q CA 0.997 56.778 55.803 -0.037 0.000 0.925 300 Q CB -2.063 26.655 28.738 -0.033 0.000 1.327 300 Q HN 0.692 nan 8.270 nan 0.000 0.505 301 T N -1.782 112.726 114.554 -0.077 0.000 2.718 301 T HA 0.611 4.961 4.350 0.000 0.000 0.267 301 T C -0.797 173.862 174.700 -0.069 0.000 0.957 301 T CA -0.556 61.458 62.100 -0.143 0.000 1.025 301 T CB 0.762 69.439 68.868 -0.319 0.000 1.355 301 T HN 0.257 nan 8.240 nan 0.000 0.572 302 Y N -0.078 120.260 120.300 0.063 0.000 2.408 302 Y HA 0.857 5.407 4.550 0.000 0.000 0.324 302 Y C -0.141 175.774 175.900 0.025 0.000 1.302 302 Y CA -1.366 56.740 58.100 0.009 0.000 1.384 302 Y CB 0.198 38.703 38.460 0.074 0.000 1.367 302 Y HN 0.749 nan 8.280 nan 0.000 0.525 303 A N 0.256 123.257 122.820 0.301 0.000 2.609 303 A HA 0.765 5.085 4.320 0.000 0.000 0.291 303 A C -0.856 176.905 177.584 0.294 0.000 1.096 303 A CA -0.301 51.900 52.037 0.272 0.000 0.684 303 A CB 1.081 20.159 19.000 0.130 0.000 1.282 303 A HN 1.235 nan 8.150 nan 0.000 0.412 304 T N -1.509 113.204 114.554 0.266 0.000 2.916 304 T HA 0.891 5.242 4.350 0.000 0.000 0.292 304 T C -0.433 174.398 174.700 0.217 0.000 1.055 304 T CA -0.139 62.067 62.100 0.177 0.000 1.009 304 T CB 1.824 70.714 68.868 0.037 0.000 1.118 304 T HN 2.223 nan 8.240 nan 0.000 0.497 305 A N 1.905 124.832 122.820 0.178 0.000 2.398 305 A HA 0.795 5.116 4.320 0.000 0.000 0.301 305 A C -0.572 177.029 177.584 0.029 0.000 1.041 305 A CA -0.898 51.256 52.037 0.196 0.000 0.711 305 A CB 1.248 20.478 19.000 0.382 0.000 1.240 305 A HN 1.079 nan 8.150 nan 0.000 0.420 306 E N 2.495 122.700 120.200 0.008 0.000 2.367 306 E HA 0.630 4.980 4.350 0.000 0.000 0.273 306 E C -3.043 173.534 176.600 -0.039 0.000 0.903 306 E CA -2.353 54.022 56.400 -0.042 0.000 0.764 306 E CB 2.526 32.198 29.700 -0.047 0.000 1.252 306 E HN 0.329 nan 8.360 nan 0.000 0.446 307 P HA -0.064 nan 4.420 nan 0.000 0.265 307 P C -0.668 176.601 177.300 -0.053 0.000 1.193 307 P CA -0.021 63.023 63.100 -0.093 0.000 0.765 307 P CB 0.159 31.759 31.700 -0.167 0.000 0.823 308 F N 5.281 125.136 119.950 -0.158 0.000 2.466 308 F HA 0.204 4.731 4.527 0.000 0.000 0.363 308 F C -0.065 175.627 175.800 -0.180 0.000 1.109 308 F CA -1.146 56.760 58.000 -0.156 0.000 1.161 308 F CB -0.194 38.718 39.000 -0.147 0.000 1.117 308 F HN 0.112 nan 8.300 nan 0.000 0.539 309 I N 5.507 125.698 120.570 -0.632 0.000 2.441 309 I HA 0.056 4.226 4.170 0.000 0.000 0.287 309 I C 0.164 175.778 176.117 -0.839 0.000 1.049 309 I CA -0.321 60.579 61.300 -0.668 0.000 1.381 309 I CB 0.639 38.324 38.000 -0.525 0.000 1.409 309 I HN 0.469 nan 8.210 nan 0.000 0.523 310 D N 6.137 126.181 120.400 -0.593 0.000 2.453 310 D HA 0.380 5.020 4.640 0.000 0.000 0.223 310 D C -0.066 176.081 176.300 -0.254 0.000 1.183 310 D CA -0.129 53.610 54.000 -0.435 0.000 0.933 310 D CB 0.508 41.152 40.800 -0.260 0.000 1.038 310 D HN 0.611 nan 8.370 nan 0.000 0.513 311 A N 3.930 126.617 122.820 -0.221 0.000 2.316 311 A HA 0.316 4.637 4.320 0.000 0.000 0.284 311 A C 1.203 178.737 177.584 -0.083 0.000 1.115 311 A CA -0.518 51.460 52.037 -0.098 0.000 0.812 311 A CB 1.092 20.070 19.000 -0.037 0.000 1.064 311 A HN 0.580 nan 8.150 nan 0.000 0.489 312 K N 0.105 120.441 120.400 -0.107 0.000 2.172 312 K HA 0.188 4.508 4.320 0.000 0.000 0.203 312 K C -0.832 175.491 176.600 -0.462 0.000 1.040 312 K CA 0.834 56.917 56.287 -0.341 0.000 0.974 312 K CB 0.097 32.345 32.500 -0.419 0.000 0.857 312 K HN 0.730 nan 8.250 nan 0.000 0.464 313 Y N 0.393 120.816 120.300 0.205 0.000 2.581 313 Y HA 0.332 4.882 4.550 0.000 0.000 0.345 313 Y C -0.905 175.123 175.900 0.213 0.000 1.036 313 Y CA -1.634 56.577 58.100 0.185 0.000 1.042 313 Y CB 1.358 39.918 38.460 0.167 0.000 1.289 313 Y HN -0.094 nan 8.280 nan 0.000 0.471 314 D N 1.806 122.428 120.400 0.369 0.000 2.163 314 D HA 0.598 5.239 4.640 0.000 0.000 0.248 314 D C -0.736 175.726 176.300 0.269 0.000 1.035 314 D CA -0.040 54.147 54.000 0.311 0.000 0.872 314 D CB 2.147 43.101 40.800 0.256 0.000 1.183 314 D HN 0.403 nan 8.370 nan 0.000 0.445 315 I N 0.983 121.695 120.570 0.237 0.000 2.647 315 I HA 0.375 4.545 4.170 0.000 0.000 0.295 315 I C -0.203 175.971 176.117 0.094 0.000 1.078 315 I CA -0.723 60.654 61.300 0.129 0.000 1.048 315 I CB 2.615 40.668 38.000 0.088 0.000 1.239 315 I HN -0.040 nan 8.210 nan 0.000 0.421 316 R N 4.596 125.142 120.500 0.076 0.000 2.532 316 R HA 0.751 5.091 4.340 0.000 0.000 0.297 316 R C -1.947 174.414 176.300 0.101 0.000 0.984 316 R CA -0.563 55.593 56.100 0.094 0.000 0.884 316 R CB 2.199 32.567 30.300 0.114 0.000 1.182 316 R HN 0.422 nan 8.270 nan 0.000 0.442 317 V N 5.236 125.201 119.914 0.085 0.000 2.409 317 V HA 0.308 4.428 4.120 0.000 0.000 0.291 317 V C -0.406 175.783 176.094 0.158 0.000 1.020 317 V CA -0.679 61.677 62.300 0.092 0.000 0.848 317 V CB 1.479 33.352 31.823 0.084 0.000 0.990 317 V HN 0.783 nan 8.190 nan 0.000 0.430 318 Q N 3.628 123.536 119.800 0.179 0.000 2.351 318 Q HA 0.771 5.111 4.340 0.000 0.000 0.273 318 Q C -1.000 175.045 176.000 0.074 0.000 1.077 318 Q CA -1.079 54.808 55.803 0.140 0.000 0.843 318 Q CB 2.966 31.798 28.738 0.157 0.000 1.367 318 Q HN 0.583 nan 8.270 nan 0.000 0.449 319 K N 2.428 122.820 120.400 -0.014 0.000 2.507 319 K HA 0.499 4.820 4.320 0.000 0.000 0.251 319 K C -1.778 174.731 176.600 -0.151 0.000 0.943 319 K CA -0.589 55.566 56.287 -0.220 0.000 0.794 319 K CB 1.390 33.752 32.500 -0.229 0.000 1.188 319 K HN 0.811 nan 8.250 nan 0.000 0.428 320 I N 4.929 125.392 120.570 -0.178 0.000 2.448 320 I HA 0.275 4.445 4.170 0.000 0.000 0.281 320 I C 0.743 176.792 176.117 -0.113 0.000 1.027 320 I CA -0.255 60.993 61.300 -0.086 0.000 1.111 320 I CB 1.428 39.414 38.000 -0.024 0.000 1.236 320 I HN 1.096 nan 8.210 nan 0.000 0.452 321 G N 5.892 114.639 108.800 -0.089 0.000 2.596 321 G HA2 -0.398 3.562 3.960 0.000 0.000 0.304 321 G HA3 -0.398 3.562 3.960 0.000 0.000 0.304 321 G C 0.494 175.314 174.900 -0.133 0.000 1.189 321 G CA 0.928 45.987 45.100 -0.069 0.000 0.986 321 G HN 0.650 nan 8.290 nan 0.000 0.548 322 N N 1.461 120.105 118.700 -0.092 0.000 2.235 322 N HA 0.149 4.890 4.740 0.000 0.000 0.209 322 N C 0.202 175.649 175.510 -0.104 0.000 1.122 322 N CA 0.319 53.322 53.050 -0.079 0.000 0.845 322 N CB 0.091 38.601 38.487 0.039 0.000 1.004 322 N HN 0.501 nan 8.380 nan 0.000 0.499 323 N N 0.411 118.997 118.700 -0.190 0.000 2.438 323 N HA 0.087 4.827 4.740 0.000 0.000 0.282 323 N C -1.443 173.909 175.510 -0.263 0.000 1.037 323 N CA -0.014 52.978 53.050 -0.097 0.000 0.942 323 N CB 0.666 39.131 38.487 -0.038 0.000 1.136 323 N HN -0.024 nan 8.380 nan 0.000 0.481 324 Y N 1.531 121.834 120.300 0.005 0.000 2.485 324 Y HA 0.472 5.022 4.550 0.000 0.000 0.345 324 Y C 0.012 175.888 175.900 -0.040 0.000 0.998 324 Y CA -0.670 57.432 58.100 0.003 0.000 1.059 324 Y CB 1.872 40.332 38.460 0.001 0.000 1.234 324 Y HN 0.222 nan 8.280 nan 0.000 0.461 325 K N 1.503 121.966 120.400 0.105 0.000 2.527 325 K HA 0.875 5.195 4.320 0.000 0.000 0.260 325 K C -1.565 174.954 176.600 -0.135 0.000 0.937 325 K CA -1.125 55.099 56.287 -0.106 0.000 0.826 325 K CB 2.849 35.248 32.500 -0.167 0.000 1.359 325 K HN 0.686 nan 8.250 nan 0.000 0.434 326 A N 2.321 124.939 122.820 -0.336 0.000 2.356 326 A HA 0.747 5.067 4.320 0.000 0.000 0.310 326 A C -1.754 175.577 177.584 -0.422 0.000 1.075 326 A CA -0.576 51.321 52.037 -0.233 0.000 0.746 326 A CB 0.607 19.536 19.000 -0.119 0.000 1.221 326 A HN 0.604 nan 8.150 nan 0.000 0.443 327 Y N 0.960 121.226 120.300 -0.057 0.000 2.462 327 Y HA 0.736 5.286 4.550 0.000 0.000 0.346 327 Y C 0.108 175.993 175.900 -0.025 0.000 0.976 327 Y CA -0.706 57.378 58.100 -0.026 0.000 1.044 327 Y CB 2.310 40.770 38.460 0.001 0.000 1.230 327 Y HN 0.821 nan 8.280 nan 0.000 0.455 328 M N 4.133 123.813 119.600 0.133 0.000 2.631 328 M HA 0.800 5.280 4.480 0.000 0.000 0.288 328 M C -1.722 174.646 176.300 0.113 0.000 1.260 328 M CA -0.609 54.743 55.300 0.086 0.000 0.842 328 M CB 3.485 36.062 32.600 -0.038 0.000 1.743 328 M HN 0.935 nan 8.290 nan 0.000 0.461 329 R N 0.566 121.164 120.500 0.165 0.000 2.709 329 R HA 0.443 4.783 4.340 0.000 0.000 0.270 329 R C -1.652 174.834 176.300 0.309 0.000 1.038 329 R CA -0.865 55.350 56.100 0.191 0.000 0.872 329 R CB 0.956 31.350 30.300 0.157 0.000 1.259 329 R HN 0.592 nan 8.270 nan 0.000 0.473 330 T N 1.440 116.168 114.554 0.289 0.000 2.934 330 T HA 0.045 4.395 4.350 0.000 0.000 0.306 330 T C -0.018 174.794 174.700 0.186 0.000 1.042 330 T CA 0.506 62.769 62.100 0.272 0.000 1.145 330 T CB 0.706 69.676 68.868 0.170 0.000 0.982 330 T HN 0.454 nan 8.240 nan 0.000 0.544 331 S N 2.171 117.954 115.700 0.137 0.000 2.457 331 S HA 0.404 4.874 4.470 0.000 0.000 0.289 331 S C 1.107 175.761 174.600 0.090 0.000 1.163 331 S CA -0.850 57.424 58.200 0.123 0.000 1.078 331 S CB 0.113 63.386 63.200 0.120 0.000 0.987 331 S HN 0.587 nan 8.310 nan 0.000 0.482 332 I N 3.440 124.068 120.570 0.098 0.000 2.729 332 I HA 0.087 4.257 4.170 0.000 0.000 0.256 332 I C 1.413 177.615 176.117 0.141 0.000 1.115 332 I CA 0.309 61.666 61.300 0.094 0.000 1.446 332 I CB 0.130 38.173 38.000 0.071 0.000 1.176 332 I HN 0.479 nan 8.210 nan 0.000 0.446 333 S N 0.371 116.163 115.700 0.154 0.000 2.602 333 S HA 0.412 4.882 4.470 0.000 0.000 0.240 333 S C 0.871 175.702 174.600 0.386 0.000 0.992 333 S CA 0.259 58.634 58.200 0.293 0.000 0.971 333 S CB 0.378 63.634 63.200 0.093 0.000 0.855 333 S HN 0.622 nan 8.310 nan 0.000 0.481 334 G N 3.917 112.841 108.800 0.207 0.000 2.634 334 G HA2 -0.399 3.561 3.960 0.000 0.000 0.309 334 G HA3 -0.399 3.561 3.960 0.000 0.000 0.309 334 G C 0.479 175.424 174.900 0.075 0.000 1.265 334 G CA 0.578 45.745 45.100 0.111 0.000 0.998 334 G HN 0.615 nan 8.290 nan 0.000 0.551 335 N N 0.584 119.237 118.700 -0.079 0.000 2.322 335 N HA 0.048 4.788 4.740 0.000 0.000 0.194 335 N C 1.430 176.913 175.510 -0.044 0.000 1.126 335 N CA 1.304 54.062 53.050 -0.487 0.000 0.845 335 N CB -0.025 37.880 38.487 -0.970 0.000 0.976 335 N HN 0.698 nan 8.380 nan 0.000 0.475 336 W N 2.928 124.264 121.300 0.060 0.000 2.488 336 W HA 0.185 4.845 4.660 0.000 0.000 0.304 336 W C 0.393 176.926 176.519 0.024 0.000 1.175 336 W CA 1.134 58.495 57.345 0.027 0.000 1.365 336 W CB 0.120 29.548 29.460 -0.054 0.000 1.131 336 W HN 0.118 nan 8.180 nan 0.000 0.520 337 K N -2.088 118.300 120.400 -0.021 0.000 2.614 337 K HA 0.402 4.722 4.320 0.000 0.000 0.293 337 K C -1.349 175.209 176.600 -0.071 0.000 1.045 337 K CA -0.726 55.452 56.287 -0.182 0.000 0.880 337 K CB 1.218 33.381 32.500 -0.561 0.000 1.552 337 K HN -0.264 nan 8.250 nan 0.000 0.404 338 T N 1.245 115.761 114.554 -0.064 0.000 2.791 338 T HA 0.288 4.638 4.350 0.000 0.000 0.288 338 T C -1.041 173.614 174.700 -0.075 0.000 0.999 338 T CA -0.689 61.404 62.100 -0.011 0.000 0.952 338 T CB 0.399 69.287 68.868 0.035 0.000 0.938 338 T HN 0.509 nan 8.240 nan 0.000 0.444 339 N N 2.697 121.352 118.700 -0.075 0.000 2.425 339 N HA 0.140 4.880 4.740 0.000 0.000 0.268 339 N C -0.718 174.767 175.510 -0.043 0.000 0.991 339 N CA -0.310 52.682 53.050 -0.097 0.000 0.931 339 N CB 0.655 39.069 38.487 -0.122 0.000 1.130 339 N HN 0.570 nan 8.380 nan 0.000 0.493 340 T N 2.265 116.796 114.554 -0.039 0.000 1.855 340 T HA -0.172 4.178 4.350 0.000 0.000 0.593 340 T C 0.994 175.693 174.700 -0.002 0.000 0.914 340 T CA 0.731 62.820 62.100 -0.017 0.000 3.154 340 T CB -0.887 67.972 68.868 -0.014 0.000 1.819 340 T HN 0.813 nan 8.240 nan 0.000 0.373 341 G N 3.225 112.027 108.800 0.003 0.000 2.186 341 G HA2 -0.085 3.875 3.960 0.000 0.000 0.281 341 G HA3 -0.085 3.875 3.960 0.000 0.000 0.281 341 G C 1.196 176.107 174.900 0.019 0.000 0.554 341 G CA 0.786 45.894 45.100 0.013 0.000 1.846 341 G HN 0.872 nan 8.290 nan 0.000 0.523 342 S N 0.610 116.324 115.700 0.023 0.000 2.344 342 S HA 0.215 4.685 4.470 0.000 0.000 0.217 342 S C 1.654 176.277 174.600 0.039 0.000 1.033 342 S CA 1.361 59.578 58.200 0.030 0.000 1.017 342 S CB -0.091 63.130 63.200 0.034 0.000 0.941 342 S HN 1.105 nan 8.310 nan 0.000 0.430 343 A N 1.164 124.014 122.820 0.050 0.000 2.317 343 A HA 0.718 5.038 4.320 0.000 0.000 0.327 343 A C -0.308 177.312 177.584 0.059 0.000 1.178 343 A CA -0.737 51.336 52.037 0.060 0.000 0.817 343 A CB 0.631 19.679 19.000 0.080 0.000 1.189 343 A HN 0.562 nan 8.150 nan 0.000 0.489 344 M N 1.770 121.403 119.600 0.056 0.000 2.255 344 M HA 0.278 4.759 4.480 0.000 0.000 0.336 344 M C -0.322 176.022 176.300 0.073 0.000 1.135 344 M CA -0.655 54.676 55.300 0.051 0.000 1.145 344 M CB 0.331 32.958 32.600 0.045 0.000 1.473 344 M HN 0.488 nan 8.290 nan 0.000 0.462 345 L N 2.543 123.803 121.223 0.062 0.000 2.360 345 L HA 0.181 4.521 4.340 0.000 0.000 0.276 345 L C -0.286 176.697 176.870 0.189 0.000 1.121 345 L CA 0.589 55.490 54.840 0.102 0.000 0.845 345 L CB -0.011 42.053 42.059 0.008 0.000 1.143 345 L HN 0.632 nan 8.230 nan 0.000 0.452 346 E N 3.544 123.876 120.200 0.220 0.000 2.171 346 E HA 0.255 4.605 4.350 0.000 0.000 0.271 346 E C -0.839 175.879 176.600 0.197 0.000 0.916 346 E CA -0.751 55.779 56.400 0.218 0.000 0.774 346 E CB 1.630 31.400 29.700 0.117 0.000 1.128 346 E HN 0.491 nan 8.360 nan 0.000 0.403 347 Q N 3.395 123.269 119.800 0.124 0.000 2.315 347 Q HA 0.150 4.490 4.340 0.000 0.000 0.289 347 Q C -0.375 175.529 176.000 -0.160 0.000 1.044 347 Q CA 0.265 55.914 55.803 -0.258 0.000 0.920 347 Q CB 0.418 28.937 28.738 -0.366 0.000 1.214 347 Q HN 0.551 nan 8.270 nan 0.000 0.392 348 I N -0.689 119.763 120.570 -0.197 0.000 3.294 348 I HA 0.804 4.974 4.170 0.000 0.000 0.311 348 I C -0.630 175.420 176.117 -0.112 0.000 1.111 348 I CA -1.532 59.701 61.300 -0.110 0.000 0.976 348 I CB 1.390 39.352 38.000 -0.064 0.000 1.260 348 I HN 0.615 nan 8.210 nan 0.000 0.474 349 A N 2.613 125.386 122.820 -0.078 0.000 2.445 349 A HA 0.406 4.726 4.320 0.000 0.000 0.242 349 A C 0.116 177.668 177.584 -0.053 0.000 1.075 349 A CA -0.119 51.870 52.037 -0.080 0.000 0.777 349 A CB 0.123 19.070 19.000 -0.088 0.000 1.013 349 A HN 0.646 nan 8.150 nan 0.000 0.493 350 M N 2.158 121.719 119.600 -0.066 0.000 2.211 350 M HA 0.280 4.760 4.480 0.000 0.000 0.356 350 M C 0.635 176.862 176.300 -0.121 0.000 1.216 350 M CA 0.287 55.562 55.300 -0.042 0.000 1.134 350 M CB 0.999 33.562 32.600 -0.062 0.000 1.564 350 M HN 0.936 nan 8.290 nan 0.000 0.463 351 S N 1.345 116.930 115.700 -0.192 0.000 2.689 351 S HA 0.464 4.934 4.470 0.000 0.000 0.306 351 S C 0.292 174.718 174.600 -0.291 0.000 1.104 351 S CA -0.779 57.227 58.200 -0.324 0.000 0.973 351 S CB 1.546 64.384 63.200 -0.602 0.000 1.121 351 S HN 0.584 nan 8.310 nan 0.000 0.523 352 D N 0.244 120.485 120.400 -0.265 0.000 2.224 352 D HA 0.013 4.653 4.640 0.000 0.000 0.205 352 D C 1.924 178.078 176.300 -0.243 0.000 0.965 352 D CA 0.768 54.638 54.000 -0.216 0.000 0.852 352 D CB -0.179 40.524 40.800 -0.161 0.000 0.947 352 D HN 0.634 nan 8.370 nan 0.000 0.494 353 R N -0.414 119.873 120.500 -0.354 0.000 2.070 353 R HA -0.181 4.159 4.340 0.000 0.000 0.233 353 R C 1.808 177.701 176.300 -0.679 0.000 1.137 353 R CA 1.225 57.065 56.100 -0.435 0.000 0.945 353 R CB -0.315 29.670 30.300 -0.526 0.000 0.845 353 R HN 0.146 nan 8.270 nan 0.000 0.430 354 Y N 1.063 120.893 120.300 -0.783 0.000 2.224 354 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 354 Y C 2.297 177.989 175.900 -0.347 0.000 1.146 354 Y CA 1.131 58.730 58.100 -0.835 0.000 1.182 354 Y CB -0.614 37.536 38.460 -0.517 0.000 0.983 354 Y HN 0.157 nan 8.280 nan 0.000 0.524 355 K N 0.044 120.380 120.400 -0.107 0.000 2.057 355 K HA -0.179 4.141 4.320 0.000 0.000 0.207 355 K C 2.091 178.708 176.600 0.028 0.000 1.049 355 K CA 1.050 57.277 56.287 -0.100 0.000 0.931 355 K CB -0.387 31.939 32.500 -0.289 0.000 0.714 355 K HN 0.214 nan 8.250 nan 0.000 0.440 356 L N 0.692 121.934 121.223 0.030 0.000 2.046 356 L HA -0.156 4.184 4.340 0.000 0.000 0.208 356 L C 1.757 178.855 176.870 0.380 0.000 1.077 356 L CA 1.685 56.621 54.840 0.159 0.000 0.747 356 L CB -0.797 41.357 42.059 0.159 0.000 0.896 356 L HN 0.296 nan 8.230 nan 0.000 0.432 357 W N -0.772 120.673 121.300 0.242 0.000 2.317 357 W HA -0.191 4.469 4.660 0.000 0.000 0.318 357 W C 2.843 179.538 176.519 0.294 0.000 1.227 357 W CA 1.516 59.068 57.345 0.344 0.000 1.269 357 W CB -1.585 28.000 29.460 0.208 0.000 1.155 357 W HN 0.082 nan 8.180 nan 0.000 0.484 358 V N 0.473 120.674 119.914 0.478 0.000 2.591 358 V HA -0.184 3.936 4.120 0.000 0.000 0.249 358 V C 1.849 178.120 176.094 0.295 0.000 1.053 358 V CA 2.156 64.669 62.300 0.354 0.000 1.068 358 V CB -0.475 31.547 31.823 0.332 0.000 0.689 358 V HN -0.078 nan 8.190 nan 0.000 0.462 359 D N 0.515 121.090 120.400 0.291 0.000 2.117 359 D HA -0.090 4.550 4.640 0.000 0.000 0.198 359 D C 2.214 178.599 176.300 0.141 0.000 0.982 359 D CA 1.601 55.736 54.000 0.224 0.000 0.828 359 D CB -0.235 40.670 40.800 0.176 0.000 0.967 359 D HN 0.513 nan 8.370 nan 0.000 0.464 360 A N 0.361 123.260 122.820 0.133 0.000 1.877 360 A HA -0.190 4.130 4.320 0.000 0.000 0.216 360 A C 2.550 180.128 177.584 -0.009 0.000 1.186 360 A CA 1.405 53.452 52.037 0.016 0.000 0.620 360 A CB -0.934 18.026 19.000 -0.068 0.000 0.822 360 A HN 0.360 nan 8.150 nan 0.000 0.443 361 C N 0.171 119.523 119.300 0.086 0.000 2.435 361 C HA -0.049 4.412 4.460 0.000 0.000 0.279 361 C C 3.232 178.263 174.990 0.068 0.000 1.321 361 C CA 1.215 60.276 59.018 0.071 0.000 1.752 361 C CB -1.266 26.580 27.740 0.177 0.000 1.959 361 C HN 0.789 nan 8.230 nan 0.000 0.500 362 S N 0.920 116.679 115.700 0.098 0.000 2.507 362 S HA -0.111 4.359 4.470 0.000 0.000 0.235 362 S C 1.276 175.909 174.600 0.056 0.000 0.988 362 S CA 1.138 59.391 58.200 0.088 0.000 0.944 362 S CB -0.634 62.621 63.200 0.093 0.000 0.762 362 S HN 0.740 nan 8.310 nan 0.000 0.526 363 E N 1.023 121.233 120.200 0.017 0.000 2.435 363 E HA 0.130 4.480 4.350 0.000 0.000 0.195 363 E C 0.917 177.489 176.600 -0.047 0.000 1.029 363 E CA 0.084 56.479 56.400 -0.008 0.000 0.865 363 E CB -0.089 29.593 29.700 -0.031 0.000 0.833 363 E HN 0.841 nan 8.360 nan 0.000 0.510 364 M N -0.792 118.743 119.600 -0.108 0.000 2.226 364 M HA 0.137 4.618 4.480 0.000 0.000 0.324 364 M C -0.600 175.643 176.300 -0.095 0.000 1.112 364 M CA -0.192 54.934 55.300 -0.290 0.000 1.176 364 M CB 0.144 32.375 32.600 -0.614 0.000 1.430 364 M HN -0.097 nan 8.290 nan 0.000 0.462 365 F N 1.099 121.100 119.950 0.085 0.000 3.048 365 F HA -0.126 4.402 4.527 0.000 0.000 0.269 365 F C 1.268 177.135 175.800 0.110 0.000 0.960 365 F CA 1.504 59.581 58.000 0.127 0.000 0.909 365 F CB -2.597 36.535 39.000 0.220 0.000 0.837 365 F HN 1.111 nan 8.300 nan 0.000 0.768 366 G N -1.765 107.155 108.800 0.199 0.000 2.176 366 G HA2 0.300 4.261 3.960 0.000 0.000 0.253 366 G HA3 0.300 4.261 3.960 0.000 0.000 0.253 366 G C 0.967 175.933 174.900 0.111 0.000 0.979 366 G CA 0.684 45.866 45.100 0.137 0.000 0.641 366 G HN 2.415 nan 8.290 nan 0.000 0.530 367 G N -1.156 107.717 108.800 0.122 0.000 3.055 367 G HA2 0.325 4.285 3.960 0.000 0.000 0.685 367 G HA3 0.325 4.285 3.960 0.000 0.000 0.685 367 G C -0.623 174.344 174.900 0.111 0.000 1.212 367 G CA -0.304 44.853 45.100 0.095 0.000 0.822 367 G HN 1.198 nan 8.290 nan 0.000 0.610 368 L N 2.682 123.962 121.223 0.095 0.000 2.298 368 L HA 0.416 4.756 4.340 0.000 0.000 0.284 368 L C 0.712 177.605 176.870 0.039 0.000 1.013 368 L CA -1.067 53.817 54.840 0.073 0.000 0.824 368 L CB 1.490 43.596 42.059 0.077 0.000 1.221 368 L HN 0.599 nan 8.230 nan 0.000 0.418 369 D N 2.980 123.396 120.400 0.027 0.000 2.149 369 D HA 0.081 4.721 4.640 0.000 0.000 0.201 369 D C 0.532 176.826 176.300 -0.009 0.000 0.972 369 D CA 1.513 55.522 54.000 0.015 0.000 0.835 369 D CB 0.725 41.543 40.800 0.031 0.000 0.966 369 D HN 0.352 nan 8.370 nan 0.000 0.476 370 I N 1.028 121.589 120.570 -0.014 0.000 2.418 370 I HA 0.254 4.424 4.170 0.000 0.000 0.287 370 I C -0.174 175.926 176.117 -0.028 0.000 1.008 370 I CA -0.587 60.700 61.300 -0.022 0.000 1.104 370 I CB 2.083 40.071 38.000 -0.020 0.000 1.264 370 I HN 0.093 nan 8.210 nan 0.000 0.438 371 C N 3.732 123.030 119.300 -0.004 0.000 3.306 371 C HA 0.998 5.458 4.460 0.000 0.000 0.335 371 C C -1.075 173.952 174.990 0.061 0.000 1.382 371 C CA -0.615 58.416 59.018 0.022 0.000 1.254 371 C CB 1.214 28.986 27.740 0.052 0.000 1.555 371 C HN 1.002 nan 8.230 nan 0.000 0.463 372 A N 0.435 123.310 122.820 0.093 0.000 2.574 372 A HA 0.815 5.135 4.320 0.000 0.000 0.297 372 A C -1.405 176.248 177.584 0.115 0.000 1.062 372 A CA -0.426 51.675 52.037 0.106 0.000 0.686 372 A CB 1.329 20.381 19.000 0.086 0.000 1.285 372 A HN 1.802 nan 8.150 nan 0.000 0.403 373 V N 2.099 122.081 119.914 0.113 0.000 2.435 373 V HA 0.448 4.568 4.120 0.000 0.000 0.290 373 V C -0.101 175.981 176.094 -0.020 0.000 1.030 373 V CA -0.559 61.779 62.300 0.063 0.000 0.881 373 V CB 1.604 33.512 31.823 0.141 0.000 0.983 373 V HN 0.838 nan 8.190 nan 0.000 0.445 374 K N 3.140 123.417 120.400 -0.204 0.000 2.182 374 K HA 0.879 5.199 4.320 0.000 0.000 0.262 374 K C -0.471 175.831 176.600 -0.497 0.000 0.957 374 K CA -0.395 55.682 56.287 -0.350 0.000 0.842 374 K CB 2.291 34.427 32.500 -0.608 0.000 1.099 374 K HN 0.838 nan 8.250 nan 0.000 0.438 375 A N 1.411 124.170 122.820 -0.102 0.000 2.594 375 A HA 0.722 5.043 4.320 0.000 0.000 0.291 375 A C -1.146 176.696 177.584 0.431 0.000 1.105 375 A CA -0.783 51.333 52.037 0.131 0.000 0.694 375 A CB 1.420 20.456 19.000 0.060 0.000 1.291 375 A HN 0.436 nan 8.150 nan 0.000 0.410 376 V N -1.157 119.055 119.914 0.497 0.000 2.680 376 V HA 0.738 4.858 4.120 0.000 0.000 0.309 376 V C -0.542 175.808 176.094 0.427 0.000 1.052 376 V CA -0.638 61.920 62.300 0.430 0.000 0.908 376 V CB 1.389 33.392 31.823 0.299 0.000 1.001 376 V HN 1.064 nan 8.190 nan 0.000 0.431 377 H N 2.065 121.329 119.070 0.323 0.000 2.504 377 H HA 0.737 5.293 4.556 0.000 0.000 0.322 377 H C 0.402 175.860 175.328 0.216 0.000 1.055 377 H CA 0.664 56.896 56.048 0.307 0.000 1.231 377 H CB 1.353 31.359 29.762 0.407 0.000 1.417 377 H HN 1.176 nan 8.280 nan 0.000 0.472 378 G N 3.065 111.824 108.800 -0.068 0.000 2.504 378 G HA2 0.103 4.063 3.960 0.000 0.000 0.288 378 G HA3 0.103 4.063 3.960 0.000 0.000 0.288 378 G C 0.203 175.045 174.900 -0.097 0.000 1.182 378 G CA -0.796 44.288 45.100 -0.027 0.000 0.894 378 G HN 0.788 nan 8.290 nan 0.000 0.521 379 K N -0.210 120.151 120.400 -0.066 0.000 2.442 379 K HA -0.078 4.242 4.320 0.000 0.000 0.198 379 K C 1.257 177.842 176.600 -0.025 0.000 1.044 379 K CA 1.210 57.470 56.287 -0.045 0.000 0.948 379 K CB 0.186 32.655 32.500 -0.051 0.000 0.762 379 K HN 0.622 nan 8.250 nan 0.000 0.472 380 D N -0.456 119.926 120.400 -0.030 0.000 2.336 380 D HA 0.011 4.652 4.640 0.000 0.000 0.229 380 D C 1.072 177.355 176.300 -0.029 0.000 1.061 380 D CA 0.601 54.596 54.000 -0.008 0.000 0.875 380 D CB 0.008 40.825 40.800 0.028 0.000 0.904 380 D HN 0.210 nan 8.370 nan 0.000 0.525 381 G N -0.090 108.656 108.800 -0.090 0.000 2.179 381 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 381 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 381 G C 0.156 174.934 174.900 -0.203 0.000 0.977 381 G CA 0.362 45.432 45.100 -0.050 0.000 0.641 381 G HN 0.504 nan 8.290 nan 0.000 0.533 382 K N 0.526 120.729 120.400 -0.329 0.000 2.156 382 K HA 0.536 4.857 4.320 0.000 0.000 0.250 382 K C -0.887 175.444 176.600 -0.448 0.000 0.955 382 K CA -0.964 55.123 56.287 -0.333 0.000 0.855 382 K CB 1.274 33.555 32.500 -0.366 0.000 1.101 382 K HN 0.069 nan 8.250 nan 0.000 0.434 383 D N 0.992 121.229 120.400 -0.271 0.000 2.193 383 D HA 0.252 4.892 4.640 0.000 0.000 0.249 383 D C -0.911 175.101 176.300 -0.480 0.000 1.034 383 D CA 0.018 53.984 54.000 -0.057 0.000 0.902 383 D CB 0.947 41.931 40.800 0.306 0.000 1.182 383 D HN 0.323 nan 8.370 nan 0.000 0.436 384 Y N 0.695 121.004 120.300 0.016 0.000 2.333 384 Y HA 0.350 4.900 4.550 0.000 0.000 0.324 384 Y C 0.176 176.051 175.900 -0.042 0.000 1.033 384 Y CA -0.667 57.411 58.100 -0.037 0.000 1.224 384 Y CB 1.073 39.547 38.460 0.023 0.000 1.120 384 Y HN 0.137 nan 8.280 nan 0.000 0.457 385 I N 4.858 125.305 120.570 -0.204 0.000 2.416 385 I HA 0.061 4.232 4.170 0.000 0.000 0.288 385 I C 0.331 176.441 176.117 -0.011 0.000 1.051 385 I CA 0.177 61.270 61.300 -0.345 0.000 1.375 385 I CB 0.539 38.023 38.000 -0.860 0.000 1.407 385 I HN 0.718 nan 8.210 nan 0.000 0.516 386 F N 3.317 123.276 119.950 0.015 0.000 2.871 386 F HA 0.521 5.048 4.527 0.000 0.000 0.344 386 F C 0.194 176.146 175.800 0.254 0.000 1.078 386 F CA -0.423 57.686 58.000 0.180 0.000 1.149 386 F CB 0.255 39.351 39.000 0.160 0.000 1.087 386 F HN 0.366 nan 8.300 nan 0.000 0.557 387 E N 0.753 120.811 120.200 -0.238 0.000 2.388 387 E HA 0.575 4.926 4.350 0.000 0.000 0.280 387 E C -2.054 174.533 176.600 -0.022 0.000 1.019 387 E CA -0.791 55.596 56.400 -0.022 0.000 0.806 387 E CB 3.065 32.740 29.700 -0.042 0.000 1.246 387 E HN -0.040 nan 8.360 nan 0.000 0.443 388 V N 4.010 124.012 119.914 0.147 0.000 2.588 388 V HA 0.486 4.606 4.120 0.000 0.000 0.304 388 V C -0.190 176.139 176.094 0.393 0.000 1.042 388 V CA -0.546 61.887 62.300 0.222 0.000 0.877 388 V CB 1.723 33.709 31.823 0.272 0.000 0.996 388 V HN 0.710 nan 8.190 nan 0.000 0.425 389 M N 4.329 124.108 119.600 0.298 0.000 2.472 389 M HA 0.489 4.969 4.480 0.000 0.000 0.331 389 M C -0.305 176.041 176.300 0.076 0.000 1.170 389 M CA -0.637 54.823 55.300 0.267 0.000 1.009 389 M CB 1.898 34.603 32.600 0.175 0.000 1.672 389 M HN 0.877 nan 8.290 nan 0.000 0.453 390 D N 0.813 121.113 120.400 -0.167 0.000 2.443 390 D HA 0.125 4.766 4.640 0.000 0.000 0.249 390 D C 1.102 177.284 176.300 -0.197 0.000 1.218 390 D CA -0.378 53.377 54.000 -0.409 0.000 1.108 390 D CB -0.372 39.787 40.800 -1.068 0.000 1.197 390 D HN 0.812 nan 8.370 nan 0.000 0.600 391 C N -0.310 118.873 119.300 -0.195 0.000 2.466 391 C HA 0.160 4.620 4.460 0.000 0.000 0.283 391 C C 2.022 176.938 174.990 -0.123 0.000 1.472 391 C CA 0.398 59.346 59.018 -0.115 0.000 1.765 391 C CB -1.972 25.711 27.740 -0.095 0.000 1.724 391 C HN 0.481 nan 8.230 nan 0.000 0.560 392 S N 0.918 116.505 115.700 -0.188 0.000 2.597 392 S HA 0.244 4.714 4.470 0.000 0.000 0.224 392 S C 0.580 175.033 174.600 -0.245 0.000 0.955 392 S CA -0.416 57.595 58.200 -0.315 0.000 0.933 392 S CB -0.731 62.057 63.200 -0.688 0.000 0.788 392 S HN 0.835 nan 8.310 nan 0.000 0.488 393 M N 2.102 121.649 119.600 -0.088 0.000 2.252 393 M HA 0.346 4.827 4.480 0.000 0.000 0.348 393 M C -2.512 173.799 176.300 0.019 0.000 1.334 393 M CA -1.309 53.994 55.300 0.005 0.000 1.071 393 M CB -0.171 32.446 32.600 0.027 0.000 1.763 393 M HN -0.108 nan 8.290 nan 0.000 0.452 394 P HA 0.206 nan 4.420 nan 0.000 0.272 394 P C -1.073 176.235 177.300 0.014 0.000 1.223 394 P CA -0.238 62.888 63.100 0.043 0.000 0.784 394 P CB 0.817 32.553 31.700 0.060 0.000 0.923 395 L N 3.102 124.331 121.223 0.010 0.000 2.326 395 L HA 0.465 4.805 4.340 0.000 0.000 0.278 395 L C 0.903 177.736 176.870 -0.061 0.000 1.092 395 L CA -0.717 54.114 54.840 -0.016 0.000 0.810 395 L CB 0.447 42.514 42.059 0.013 0.000 1.153 395 L HN 0.380 nan 8.230 nan 0.000 0.439 396 I N -0.837 119.653 120.570 -0.133 0.000 3.170 396 I HA 0.948 5.118 4.170 0.000 0.000 0.312 396 I C 0.552 176.576 176.117 -0.155 0.000 1.085 396 I CA -0.579 60.620 61.300 -0.169 0.000 0.999 396 I CB 1.860 39.702 38.000 -0.264 0.000 1.233 396 I HN 0.699 nan 8.210 nan 0.000 0.467 397 G N 2.679 111.427 108.800 -0.088 0.000 2.645 397 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 397 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 397 G C 0.035 174.975 174.900 0.067 0.000 1.322 397 G CA 0.384 45.502 45.100 0.030 0.000 0.898 397 G HN 0.904 nan 8.290 nan 0.000 0.573 398 E N 0.524 120.804 120.200 0.134 0.000 2.403 398 E HA 0.109 4.459 4.350 0.000 0.000 0.187 398 E C 0.535 177.001 176.600 -0.223 0.000 1.073 398 E CA 0.196 56.573 56.400 -0.039 0.000 0.888 398 E CB 0.018 29.659 29.700 -0.097 0.000 1.035 398 E HN 0.596 nan 8.360 nan 0.000 0.471 399 H N -0.197 118.903 119.070 0.049 0.000 2.885 399 H HA 0.152 4.708 4.556 0.000 0.000 0.254 399 H C 1.101 176.440 175.328 0.020 0.000 1.185 399 H CA -0.076 56.002 56.048 0.050 0.000 1.029 399 H CB 0.678 30.509 29.762 0.114 0.000 1.743 399 H HN 0.203 nan 8.280 nan 0.000 0.632 400 Q N 0.594 120.431 119.800 0.062 0.000 2.045 400 Q HA -0.114 4.227 4.340 0.000 0.000 0.206 400 Q C 2.208 178.197 176.000 -0.019 0.000 0.991 400 Q CA 1.765 57.575 55.803 0.011 0.000 0.851 400 Q CB 0.018 28.735 28.738 -0.035 0.000 0.911 400 Q HN 0.163 nan 8.270 nan 0.000 0.418 401 V N 1.549 121.434 119.914 -0.049 0.000 2.250 401 V HA -0.325 3.796 4.120 0.000 0.000 0.250 401 V C 2.280 178.349 176.094 -0.043 0.000 1.060 401 V CA 2.386 64.640 62.300 -0.077 0.000 1.030 401 V CB -0.745 31.029 31.823 -0.081 0.000 0.643 401 V HN 0.461 nan 8.190 nan 0.000 0.445 402 E N -0.447 119.760 120.200 0.011 0.000 2.153 402 E HA -0.261 4.090 4.350 0.000 0.000 0.194 402 E C 1.807 178.442 176.600 0.058 0.000 0.988 402 E CA 1.408 57.838 56.400 0.049 0.000 0.811 402 E CB -0.068 29.712 29.700 0.134 0.000 0.746 402 E HN 0.627 nan 8.360 nan 0.000 0.466 403 D N 0.143 120.588 120.400 0.076 0.000 2.149 403 D HA -0.076 4.564 4.640 0.000 0.000 0.201 403 D C 1.965 178.312 176.300 0.078 0.000 0.972 403 D CA 0.589 54.638 54.000 0.081 0.000 0.835 403 D CB -0.101 40.757 40.800 0.096 0.000 0.966 403 D HN 0.172 nan 8.370 nan 0.000 0.476 404 R N 0.443 120.963 120.500 0.032 0.000 2.152 404 R HA -0.148 4.192 4.340 0.000 0.000 0.232 404 R C 2.165 178.489 176.300 0.041 0.000 1.117 404 R CA 0.847 56.963 56.100 0.027 0.000 0.981 404 R CB -0.107 30.007 30.300 -0.310 0.000 0.870 404 R HN 0.119 nan 8.270 nan 0.000 0.451 405 Q N 1.234 121.021 119.800 -0.020 0.000 2.079 405 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 405 Q C 1.939 177.931 176.000 -0.013 0.000 0.974 405 Q CA 1.485 57.263 55.803 -0.042 0.000 0.840 405 Q CB -0.198 28.517 28.738 -0.038 0.000 0.898 405 Q HN 0.322 nan 8.270 nan 0.000 0.430 406 L N -0.406 120.830 121.223 0.022 0.000 2.093 406 L HA -0.113 4.227 4.340 0.000 0.000 0.208 406 L C 2.336 179.231 176.870 0.041 0.000 1.085 406 L CA 0.868 55.723 54.840 0.025 0.000 0.755 406 L CB -0.385 41.692 42.059 0.031 0.000 0.904 406 L HN 0.266 nan 8.230 nan 0.000 0.435 407 I N -0.683 119.943 120.570 0.092 0.000 2.202 407 I HA -0.258 3.912 4.170 0.000 0.000 0.242 407 I C 2.523 178.698 176.117 0.095 0.000 1.091 407 I CA 1.389 62.760 61.300 0.118 0.000 1.368 407 I CB -0.469 37.668 38.000 0.229 0.000 1.058 407 I HN 0.227 nan 8.210 nan 0.000 0.410 408 T N 0.377 114.968 114.554 0.062 0.000 2.665 408 T HA -0.205 4.145 4.350 0.000 0.000 0.268 408 T C 1.487 176.134 174.700 -0.088 0.000 1.035 408 T CA 1.765 63.748 62.100 -0.195 0.000 1.151 408 T CB -0.341 68.231 68.868 -0.494 0.000 0.862 408 T HN 0.329 nan 8.240 nan 0.000 0.438 409 D N 0.851 121.220 120.400 -0.052 0.000 2.144 409 D HA -0.046 4.594 4.640 0.000 0.000 0.199 409 D C 2.053 178.360 176.300 0.010 0.000 0.984 409 D CA 0.536 54.525 54.000 -0.017 0.000 0.834 409 D CB -0.486 40.305 40.800 -0.014 0.000 0.955 409 D HN 0.211 nan 8.370 nan 0.000 0.465 410 L N 0.778 122.014 121.223 0.021 0.000 2.017 410 L HA -0.145 4.195 4.340 0.000 0.000 0.208 410 L C 2.230 179.114 176.870 0.024 0.000 1.073 410 L CA 1.331 56.187 54.840 0.027 0.000 0.745 410 L CB -0.483 41.597 42.059 0.035 0.000 0.894 410 L HN -0.138 nan 8.230 nan 0.000 0.432 411 V N -0.220 119.723 119.914 0.049 0.000 2.343 411 V HA -0.307 3.813 4.120 0.000 0.000 0.247 411 V C 2.506 178.510 176.094 -0.150 0.000 1.051 411 V CA 2.203 64.487 62.300 -0.026 0.000 1.036 411 V CB -0.465 31.455 31.823 0.162 0.000 0.654 411 V HN 0.437 nan 8.190 nan 0.000 0.451 412 I N -0.274 120.304 120.570 0.013 0.000 2.252 412 I HA -0.230 3.940 4.170 0.000 0.000 0.245 412 I C 2.730 178.804 176.117 -0.072 0.000 1.102 412 I CA 1.706 62.995 61.300 -0.018 0.000 1.385 412 I CB -0.417 37.620 38.000 0.062 0.000 1.064 412 I HN 0.320 nan 8.210 nan 0.000 0.414 413 S N 0.703 116.380 115.700 -0.039 0.000 2.365 413 S HA -0.269 4.201 4.470 0.000 0.000 0.225 413 S C 2.098 176.674 174.600 -0.040 0.000 1.039 413 S CA 1.839 60.023 58.200 -0.026 0.000 1.033 413 S CB -0.090 63.108 63.200 -0.002 0.000 0.887 413 S HN 0.185 nan 8.310 nan 0.000 0.447 414 K N 0.725 121.091 120.400 -0.058 0.000 2.057 414 K HA 0.180 4.500 4.320 0.000 0.000 0.206 414 K C 2.159 178.697 176.600 -0.103 0.000 1.050 414 K CA 1.451 57.730 56.287 -0.012 0.000 0.935 414 K CB -0.350 32.226 32.500 0.127 0.000 0.715 414 K HN 0.436 nan 8.250 nan 0.000 0.439 415 M N 0.422 119.786 119.600 -0.394 0.000 2.213 415 M HA -0.166 4.315 4.480 0.000 0.000 0.263 415 M C 1.451 177.670 176.300 -0.135 0.000 1.062 415 M CA 1.205 56.285 55.300 -0.368 0.000 1.105 415 M CB -0.250 32.051 32.600 -0.497 0.000 1.385 415 M HN 0.119 nan 8.290 nan 0.000 0.417 416 N N 0.123 118.760 118.700 -0.105 0.000 2.188 416 N HA -0.170 4.571 4.740 0.000 0.000 0.184 416 N C 1.647 177.140 175.510 -0.029 0.000 1.018 416 N CA 1.132 54.147 53.050 -0.059 0.000 0.858 416 N CB -0.290 38.175 38.487 -0.038 0.000 0.989 416 N HN 0.515 nan 8.380 nan 0.000 0.426 417 Q N 0.715 120.510 119.800 -0.009 0.000 1.990 417 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 417 Q C 1.900 177.917 176.000 0.028 0.000 0.980 417 Q CA 1.091 56.903 55.803 0.015 0.000 0.832 417 Q CB 0.012 28.770 28.738 0.032 0.000 0.897 417 Q HN 0.293 nan 8.270 nan 0.000 0.427 418 L N 0.643 121.902 121.223 0.060 0.000 2.341 418 L HA 0.129 4.469 4.340 0.000 0.000 0.214 418 L C 0.987 177.892 176.870 0.057 0.000 1.115 418 L CA -0.055 54.832 54.840 0.078 0.000 0.820 418 L CB -0.072 42.076 42.059 0.148 0.000 0.944 418 L HN 0.208 nan 8.230 nan 0.000 0.452 419 L N -1.058 120.184 121.223 0.031 0.000 2.431 419 L HA 0.442 4.782 4.340 0.000 0.000 0.260 419 L C -0.028 176.809 176.870 -0.055 0.000 1.098 419 L CA -0.130 54.707 54.840 -0.005 0.000 0.800 419 L CB 1.562 43.600 42.059 -0.035 0.000 1.210 419 L HN 0.020 nan 8.230 nan 0.000 0.465 420 S N 0.000 115.653 115.700 -0.078 0.000 2.498 420 S HA 0.000 4.470 4.470 0.000 0.000 0.327 420 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 420 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 420 S HN 0.000 nan 8.310 nan 0.000 0.517