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 1b7y_1_A DATA FIRST_RESID 86 DATA SEQUENCE VDVSLPGASL FSGGLHPITL MERELVEIFR ALGYQAVEGP EVESEFFNFD DATA SEQUENCE ALNIPEHHPA RDMWDTFWLT GEGFRLEGPL GEEVEGRLLL RTHTSPMQVR DATA SEQUENCE YMVAHTPPFR IVVPGRVFRF EQTDATHEAV FHQLEGLVVG EGIAMAHLKG DATA SEQUENCE AIYELAQALF GPDSKVRFQP VYFPFVEPGA QFAVWWPEGG KWLELGGAGM DATA SEQUENCE VHPKVFQAVD AYRERLGLPP AYRGVTGFAF GLGVERLAML RYGIPDIRYF DATA SEQUENCE FGGRLKFLEQ FKGVL 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 86 V HA 0.000 nan 4.120 nan 0.000 0.244 86 V C 0.000 176.090 176.094 -0.007 0.000 1.182 86 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 86 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 87 D N 2.098 122.493 120.400 -0.008 0.000 2.374 87 D HA 0.402 5.043 4.640 0.001 0.000 0.240 87 D C 1.197 177.491 176.300 -0.010 0.000 1.229 87 D CA 0.640 54.635 54.000 -0.009 0.000 0.895 87 D CB 1.412 42.207 40.800 -0.009 0.000 1.046 87 D HN 1.062 nan 8.370 nan 0.000 0.498 88 V N 1.844 121.753 119.914 -0.010 0.000 2.871 88 V HA -0.078 4.043 4.120 0.001 0.000 0.256 88 V C 1.853 177.939 176.094 -0.012 0.000 1.082 88 V CA 1.277 63.571 62.300 -0.011 0.000 1.105 88 V CB -0.826 30.991 31.823 -0.010 0.000 0.713 88 V HN 0.500 nan 8.190 nan 0.000 0.473 89 S N 0.154 115.847 115.700 -0.012 0.000 2.555 89 S HA 0.150 4.621 4.470 0.001 0.000 0.230 89 S C 0.820 175.411 174.600 -0.014 0.000 0.978 89 S CA 0.144 58.336 58.200 -0.013 0.000 0.934 89 S CB -0.923 62.270 63.200 -0.012 0.000 0.766 89 S HN 0.587 nan 8.310 nan 0.000 0.533 90 L N 2.108 123.323 121.223 -0.014 0.000 2.473 90 L HA 0.288 4.629 4.340 0.001 0.000 0.268 90 L C -1.884 174.975 176.870 -0.019 0.000 1.215 90 L CA -1.767 53.064 54.840 -0.016 0.000 0.823 90 L CB -0.168 41.882 42.059 -0.015 0.000 1.099 90 L HN 0.158 nan 8.230 nan 0.000 0.483 91 P HA 0.181 nan 4.420 nan 0.000 0.275 91 P C -0.120 177.162 177.300 -0.029 0.000 1.228 91 P CA -0.352 62.731 63.100 -0.028 0.000 0.786 91 P CB 0.772 32.453 31.700 -0.031 0.000 0.927 92 G N 0.741 109.521 108.800 -0.033 0.000 2.508 92 G HA2 0.477 4.438 3.960 0.001 0.000 0.278 92 G HA3 0.477 4.438 3.960 0.001 0.000 0.278 92 G C -0.631 174.243 174.900 -0.043 0.000 1.389 92 G CA -0.556 44.525 45.100 -0.033 0.000 1.050 92 G HN 0.647 nan 8.290 nan 0.000 0.522 93 A N 0.200 122.994 122.820 -0.043 0.000 2.491 93 A HA 0.457 4.778 4.320 0.001 0.000 0.261 93 A C 1.042 178.575 177.584 -0.085 0.000 1.101 93 A CA 0.235 52.239 52.037 -0.055 0.000 0.772 93 A CB -0.438 18.537 19.000 -0.043 0.000 1.043 93 A HN 1.438 nan 8.150 nan 0.000 0.501 94 S N 2.762 118.393 115.700 -0.114 0.000 2.780 94 S HA 0.215 4.686 4.470 0.001 0.000 0.339 94 S C -0.245 174.202 174.600 -0.256 0.000 1.183 94 S CA -0.126 57.963 58.200 -0.186 0.000 1.358 94 S CB -0.608 62.463 63.200 -0.214 0.000 1.167 94 S HN 0.482 nan 8.310 nan 0.000 0.556 95 L N 3.395 124.492 121.223 -0.210 0.000 2.334 95 L HA 0.568 4.909 4.340 0.001 0.000 0.276 95 L C -0.236 176.520 176.870 -0.189 0.000 1.014 95 L CA -1.002 53.733 54.840 -0.174 0.000 0.815 95 L CB 0.883 42.909 42.059 -0.056 0.000 1.268 95 L HN 0.571 nan 8.230 nan 0.000 0.428 96 F N 1.545 121.496 119.950 0.002 0.000 2.543 96 F HA 0.203 4.731 4.527 0.001 0.000 0.375 96 F C 0.834 176.634 175.800 0.000 0.000 1.075 96 F CA 0.022 58.024 58.000 0.003 0.000 1.225 96 F CB 0.471 39.474 39.000 0.007 0.000 1.099 96 F HN 0.456 nan 8.300 nan 0.000 0.561 97 S N 2.371 118.188 115.700 0.196 0.000 2.438 97 S HA 0.720 5.191 4.470 0.001 0.000 0.316 97 S C 0.192 174.857 174.600 0.108 0.000 1.084 97 S CA -0.782 57.482 58.200 0.107 0.000 1.107 97 S CB 1.061 64.292 63.200 0.052 0.000 0.981 97 S HN 0.828 nan 8.310 nan 0.000 0.466 98 G N 1.597 110.443 108.800 0.077 0.000 2.580 98 G HA2 0.687 4.648 3.960 0.001 0.000 0.278 98 G HA3 0.687 4.648 3.960 0.001 0.000 0.278 98 G C 0.119 175.037 174.900 0.031 0.000 1.212 98 G CA -0.445 44.685 45.100 0.051 0.000 0.939 98 G HN 1.131 nan 8.290 nan 0.000 0.513 99 G N -1.768 107.046 108.800 0.024 0.000 2.687 99 G HA2 0.584 4.545 3.960 0.001 0.000 0.291 99 G HA3 0.584 4.545 3.960 0.001 0.000 0.291 99 G C -1.655 173.253 174.900 0.013 0.000 1.420 99 G CA -0.809 44.298 45.100 0.013 0.000 0.796 99 G HN 0.646 nan 8.290 nan 0.000 0.485 100 L N -0.160 121.064 121.223 0.002 0.000 2.388 100 L HA 0.427 4.768 4.340 0.001 0.000 0.264 100 L C -0.361 176.498 176.870 -0.018 0.000 0.998 100 L CA -1.102 53.742 54.840 0.008 0.000 0.817 100 L CB 2.618 44.675 42.059 -0.002 0.000 1.338 100 L HN 0.792 nan 8.230 nan 0.000 0.414 101 H N 4.094 123.119 119.070 -0.075 0.000 2.848 101 H HA 0.068 4.625 4.556 0.001 0.000 0.341 101 H C -1.613 173.601 175.328 -0.191 0.000 1.060 101 H CA -0.683 55.293 56.048 -0.119 0.000 1.444 101 H CB 1.242 30.957 29.762 -0.079 0.000 1.446 101 H HN 0.263 nan 8.280 nan 0.000 0.583 102 P HA -0.249 nan 4.420 nan 0.000 0.216 102 P C 1.464 178.795 177.300 0.050 0.000 1.150 102 P CA 1.171 64.021 63.100 -0.417 0.000 0.843 102 P CB 0.330 31.502 31.700 -0.879 0.000 0.787 103 I N -0.102 120.587 120.570 0.198 0.000 2.252 103 I HA -0.149 4.022 4.170 0.001 0.000 0.245 103 I C 2.181 178.244 176.117 -0.090 0.000 1.102 103 I CA 1.714 62.964 61.300 -0.083 0.000 1.385 103 I CB -1.718 36.050 38.000 -0.387 0.000 1.064 103 I HN 0.031 nan 8.210 nan 0.000 0.414 104 T N 1.622 116.162 114.554 -0.022 0.000 2.746 104 T HA -0.151 4.200 4.350 0.001 0.000 0.267 104 T C 2.120 176.821 174.700 0.002 0.000 1.039 104 T CA 1.153 63.230 62.100 -0.037 0.000 1.142 104 T CB -0.357 68.508 68.868 -0.005 0.000 0.866 104 T HN 0.198 nan 8.240 nan 0.000 0.444 105 L N 0.042 121.283 121.223 0.031 0.000 1.994 105 L HA -0.113 4.228 4.340 0.001 0.000 0.208 105 L C 2.639 179.602 176.870 0.155 0.000 1.071 105 L CA 1.437 56.318 54.840 0.069 0.000 0.745 105 L CB -0.428 41.633 42.059 0.003 0.000 0.892 105 L HN 0.253 nan 8.230 nan 0.000 0.431 106 M N -0.121 119.604 119.600 0.208 0.000 2.159 106 M HA -0.222 4.258 4.480 0.001 0.000 0.263 106 M C 2.116 178.419 176.300 0.006 0.000 1.063 106 M CA 1.800 57.149 55.300 0.082 0.000 1.110 106 M CB -0.244 32.317 32.600 -0.064 0.000 1.374 106 M HN 0.233 nan 8.290 nan 0.000 0.411 107 E N -0.059 120.129 120.200 -0.020 0.000 2.023 107 E HA -0.318 4.033 4.350 0.001 0.000 0.196 107 E C 2.236 178.842 176.600 0.010 0.000 1.003 107 E CA 1.990 58.375 56.400 -0.026 0.000 0.809 107 E CB -0.408 29.255 29.700 -0.062 0.000 0.755 107 E HN 0.573 nan 8.360 nan 0.000 0.449 108 R N 0.559 121.067 120.500 0.014 0.000 2.119 108 R HA -0.272 4.068 4.340 0.001 0.000 0.246 108 R C 2.421 178.736 176.300 0.026 0.000 1.146 108 R CA 2.201 58.314 56.100 0.022 0.000 0.962 108 R CB -0.314 29.998 30.300 0.020 0.000 0.863 108 R HN 0.385 nan 8.270 nan 0.000 0.442 109 E N 0.220 120.437 120.200 0.029 0.000 2.051 109 E HA -0.202 4.149 4.350 0.001 0.000 0.192 109 E C 2.124 178.715 176.600 -0.015 0.000 0.991 109 E CA 1.318 57.722 56.400 0.006 0.000 0.799 109 E CB -0.154 29.554 29.700 0.014 0.000 0.748 109 E HN 0.418 nan 8.360 nan 0.000 0.449 110 L N 0.284 121.511 121.223 0.006 0.000 2.042 110 L HA -0.209 4.132 4.340 0.001 0.000 0.210 110 L C 2.515 179.476 176.870 0.152 0.000 1.076 110 L CA 0.969 55.845 54.840 0.059 0.000 0.749 110 L CB -0.273 41.850 42.059 0.106 0.000 0.893 110 L HN 0.143 nan 8.230 nan 0.000 0.432 111 V N -0.883 119.101 119.914 0.118 0.000 2.237 111 V HA -0.254 3.867 4.120 0.001 0.000 0.245 111 V C 2.531 178.686 176.094 0.102 0.000 1.046 111 V CA 1.622 64.001 62.300 0.132 0.000 1.007 111 V CB -0.512 31.356 31.823 0.075 0.000 0.638 111 V HN 0.398 nan 8.190 nan 0.000 0.445 112 E N 0.080 120.307 120.200 0.046 0.000 2.086 112 E HA -0.232 4.119 4.350 0.001 0.000 0.200 112 E C 2.154 178.750 176.600 -0.006 0.000 1.012 112 E CA 1.690 58.103 56.400 0.022 0.000 0.812 112 E CB -0.416 29.285 29.700 0.002 0.000 0.743 112 E HN 0.563 nan 8.360 nan 0.000 0.453 113 I N -0.077 120.450 120.570 -0.072 0.000 2.091 113 I HA -0.316 3.855 4.170 0.001 0.000 0.239 113 I C 2.302 178.279 176.117 -0.234 0.000 1.061 113 I CA 1.502 62.674 61.300 -0.213 0.000 1.317 113 I CB -0.496 37.259 38.000 -0.410 0.000 1.031 113 I HN 0.044 nan 8.210 nan 0.000 0.401 114 F N 0.553 120.460 119.950 -0.073 0.000 2.234 114 F HA -0.111 4.417 4.527 0.001 0.000 0.299 114 F C 2.663 178.508 175.800 0.076 0.000 1.087 114 F CA 1.056 58.984 58.000 -0.120 0.000 1.340 114 F CB -0.609 38.210 39.000 -0.302 0.000 1.031 114 F HN -0.069 nan 8.300 nan 0.000 0.500 115 R N 0.268 120.906 120.500 0.230 0.000 2.103 115 R HA -0.197 4.144 4.340 0.001 0.000 0.242 115 R C 2.265 178.666 176.300 0.168 0.000 1.142 115 R CA 1.321 57.536 56.100 0.192 0.000 0.960 115 R CB -0.507 29.861 30.300 0.114 0.000 0.858 115 R HN 0.255 nan 8.270 nan 0.000 0.439 116 A N -0.127 122.758 122.820 0.110 0.000 2.172 116 A HA -0.068 4.253 4.320 0.001 0.000 0.216 116 A C 1.461 179.120 177.584 0.126 0.000 1.154 116 A CA 0.963 53.049 52.037 0.082 0.000 0.701 116 A CB -0.006 19.008 19.000 0.023 0.000 0.789 116 A HN 0.227 nan 8.150 nan 0.000 0.465 117 L N -1.476 119.885 121.223 0.229 0.000 2.667 117 L HA 0.377 4.718 4.340 0.001 0.000 0.232 117 L C 1.375 178.436 176.870 0.319 0.000 1.138 117 L CA 0.946 55.971 54.840 0.307 0.000 0.921 117 L CB 0.201 42.538 42.059 0.463 0.000 1.180 117 L HN 0.429 nan 8.230 nan 0.000 0.487 118 G N -1.670 107.286 108.800 0.261 0.000 2.132 118 G HA2 -0.309 3.651 3.960 0.001 0.000 0.228 118 G HA3 -0.309 3.651 3.960 0.001 0.000 0.228 118 G C -0.144 174.831 174.900 0.126 0.000 1.000 118 G CA -0.464 44.723 45.100 0.145 0.000 0.693 118 G HN 0.176 nan 8.290 nan 0.000 0.515 119 Y N 0.368 120.736 120.300 0.113 0.000 2.335 119 Y HA 0.620 5.171 4.550 0.001 0.000 0.323 119 Y C 0.966 176.892 175.900 0.044 0.000 1.224 119 Y CA -0.389 57.759 58.100 0.081 0.000 1.241 119 Y CB 1.019 39.561 38.460 0.137 0.000 1.235 119 Y HN 0.229 nan 8.280 nan 0.000 0.492 120 Q N 1.355 121.230 119.800 0.126 0.000 2.337 120 Q HA 0.711 5.052 4.340 0.001 0.000 0.266 120 Q C -1.058 174.943 176.000 0.002 0.000 1.023 120 Q CA -1.180 54.652 55.803 0.047 0.000 0.829 120 Q CB 2.341 31.074 28.738 -0.007 0.000 1.306 120 Q HN 0.766 nan 8.270 nan 0.000 0.449 121 A N 2.162 124.990 122.820 0.012 0.000 2.289 121 A HA 0.631 4.952 4.320 0.001 0.000 0.298 121 A C -0.222 177.343 177.584 -0.032 0.000 1.208 121 A CA -0.390 51.638 52.037 -0.014 0.000 0.845 121 A CB 0.300 19.307 19.000 0.013 0.000 1.125 121 A HN 0.464 nan 8.150 nan 0.000 0.517 122 V N 0.462 120.338 119.914 -0.063 0.000 3.049 122 V HA 0.682 4.803 4.120 0.001 0.000 0.309 122 V C -0.591 175.473 176.094 -0.051 0.000 1.148 122 V CA -0.954 61.320 62.300 -0.043 0.000 0.990 122 V CB 1.653 33.454 31.823 -0.037 0.000 1.039 122 V HN 0.893 nan 8.190 nan 0.000 0.430 123 E N 0.859 121.042 120.200 -0.029 0.000 2.244 123 E HA 0.742 5.093 4.350 0.001 0.000 0.266 123 E C -0.171 176.402 176.600 -0.045 0.000 0.914 123 E CA -0.563 55.813 56.400 -0.039 0.000 0.794 123 E CB 2.673 32.360 29.700 -0.022 0.000 1.210 123 E HN 1.051 nan 8.360 nan 0.000 0.414 124 G N 1.147 109.908 108.800 -0.064 0.000 2.932 124 G HA2 0.605 4.566 3.960 0.001 0.000 0.283 124 G HA3 0.605 4.566 3.960 0.001 0.000 0.283 124 G C -2.503 172.368 174.900 -0.049 0.000 1.336 124 G CA -1.029 44.023 45.100 -0.079 0.000 1.056 124 G HN 0.345 nan 8.290 nan 0.000 0.522 125 P HA 0.348 nan 4.420 nan 0.000 0.290 125 P C -0.005 177.309 177.300 0.023 0.000 1.275 125 P CA -0.428 62.676 63.100 0.008 0.000 0.841 125 P CB 2.530 34.246 31.700 0.026 0.000 1.042 126 E N 0.363 120.606 120.200 0.073 0.000 2.107 126 E HA 0.020 4.371 4.350 0.001 0.000 0.191 126 E C 0.190 176.852 176.600 0.103 0.000 0.982 126 E CA 0.733 57.229 56.400 0.159 0.000 0.809 126 E CB 0.027 29.895 29.700 0.281 0.000 0.756 126 E HN 0.185 nan 8.360 nan 0.000 0.459 127 V N 2.458 122.399 119.914 0.045 0.000 2.368 127 V HA 0.140 4.261 4.120 0.001 0.000 0.266 127 V C -0.048 176.076 176.094 0.050 0.000 1.045 127 V CA -0.172 62.117 62.300 -0.019 0.000 0.899 127 V CB 1.055 32.814 31.823 -0.106 0.000 1.006 127 V HN 0.075 nan 8.190 nan 0.000 0.470 128 E N 3.232 123.446 120.200 0.023 0.000 2.334 128 E HA 0.641 4.992 4.350 0.001 0.000 0.256 128 E C -0.336 176.327 176.600 0.106 0.000 0.958 128 E CA -0.427 56.015 56.400 0.069 0.000 0.821 128 E CB 2.002 31.701 29.700 -0.002 0.000 1.269 128 E HN 0.602 nan 8.360 nan 0.000 0.413 129 S N -0.014 115.794 115.700 0.181 0.000 2.565 129 S HA 0.171 4.642 4.470 0.001 0.000 0.290 129 S C 0.850 175.534 174.600 0.140 0.000 1.150 129 S CA -0.183 58.127 58.200 0.182 0.000 1.058 129 S CB 1.188 64.514 63.200 0.209 0.000 1.032 129 S HN 0.663 nan 8.310 nan 0.000 0.510 130 E N 2.356 122.690 120.200 0.222 0.000 2.219 130 E HA -0.199 4.152 4.350 0.001 0.000 0.198 130 E C 1.249 177.976 176.600 0.212 0.000 0.998 130 E CA 1.317 57.908 56.400 0.317 0.000 0.818 130 E CB -0.187 29.790 29.700 0.463 0.000 0.741 130 E HN 0.811 nan 8.360 nan 0.000 0.477 131 F N 0.244 120.162 119.950 -0.054 0.000 2.102 131 F HA -0.152 4.376 4.527 0.001 0.000 0.298 131 F C 1.541 177.159 175.800 -0.303 0.000 1.105 131 F CA 1.395 59.259 58.000 -0.227 0.000 1.239 131 F CB -0.479 38.259 39.000 -0.437 0.000 0.991 131 F HN 0.011 nan 8.300 nan 0.000 0.474 132 F N 0.277 119.960 119.950 -0.445 0.000 2.293 132 F HA -0.004 4.524 4.527 0.001 0.000 0.297 132 F C 2.331 177.838 175.800 -0.489 0.000 1.089 132 F CA 1.334 58.983 58.000 -0.586 0.000 1.377 132 F CB -1.355 37.428 39.000 -0.360 0.000 1.051 132 F HN 0.037 nan 8.300 nan 0.000 0.511 133 N N -1.209 117.330 118.700 -0.268 0.000 2.250 133 N HA -0.082 4.659 4.740 0.001 0.000 0.181 133 N C 1.225 176.299 175.510 -0.727 0.000 1.017 133 N CA 1.325 54.048 53.050 -0.545 0.000 0.866 133 N CB 0.032 38.050 38.487 -0.781 0.000 0.985 133 N HN 0.057 nan 8.380 nan 0.000 0.429 134 F N -0.606 119.240 119.950 -0.172 0.000 2.423 134 F HA 0.305 4.833 4.527 0.001 0.000 0.269 134 F C 1.850 177.566 175.800 -0.140 0.000 0.880 134 F CA -0.267 57.643 58.000 -0.150 0.000 1.134 134 F CB -0.642 38.325 39.000 -0.055 0.000 1.143 134 F HN -0.174 nan 8.300 nan 0.000 0.802 135 D N 1.213 121.668 120.400 0.092 0.000 2.127 135 D HA -0.225 4.415 4.640 0.001 0.000 0.190 135 D C 2.308 178.535 176.300 -0.122 0.000 1.000 135 D CA 1.906 55.930 54.000 0.039 0.000 0.839 135 D CB -0.945 39.980 40.800 0.207 0.000 0.955 135 D HN 0.207 nan 8.370 nan 0.000 0.446 136 A N 1.028 123.568 122.820 -0.465 0.000 1.884 136 A HA -0.162 4.159 4.320 0.001 0.000 0.219 136 A C 1.324 178.761 177.584 -0.244 0.000 1.197 136 A CA 1.033 52.785 52.037 -0.476 0.000 0.637 136 A CB -1.000 17.581 19.000 -0.698 0.000 0.827 136 A HN 0.271 nan 8.150 nan 0.000 0.450 137 L N -0.085 120.984 121.223 -0.257 0.000 2.380 137 L HA 0.117 4.458 4.340 0.001 0.000 0.273 137 L C 1.111 177.959 176.870 -0.037 0.000 1.138 137 L CA -0.339 54.386 54.840 -0.192 0.000 0.832 137 L CB 0.143 41.938 42.059 -0.440 0.000 1.124 137 L HN 0.397 nan 8.230 nan 0.000 0.454 138 N N 2.904 121.607 118.700 0.006 0.000 2.810 138 N HA -0.056 4.685 4.740 0.001 0.000 0.217 138 N C -0.309 175.257 175.510 0.092 0.000 1.647 138 N CA -0.136 52.905 53.050 -0.015 0.000 0.945 138 N CB -0.204 38.151 38.487 -0.220 0.000 1.316 138 N HN 0.441 nan 8.380 nan 0.000 0.512 139 I N 2.330 122.982 120.570 0.137 0.000 2.312 139 I HA 0.227 4.398 4.170 0.001 0.000 0.291 139 I C -1.858 174.347 176.117 0.147 0.000 1.031 139 I CA -1.968 59.454 61.300 0.203 0.000 1.293 139 I CB 1.217 39.390 38.000 0.289 0.000 1.403 139 I HN 0.034 nan 8.210 nan 0.000 0.484 140 P HA 0.110 nan 4.420 nan 0.000 0.274 140 P C 0.148 177.473 177.300 0.042 0.000 1.237 140 P CA -0.214 62.944 63.100 0.097 0.000 0.793 140 P CB 1.487 33.270 31.700 0.138 0.000 0.977 141 E N 1.837 122.019 120.200 -0.030 0.000 2.004 141 E HA -0.191 4.160 4.350 0.001 0.000 0.192 141 E C 1.171 177.717 176.600 -0.091 0.000 0.987 141 E CA 1.808 58.115 56.400 -0.156 0.000 0.822 141 E CB -1.191 28.296 29.700 -0.354 0.000 0.779 141 E HN 0.577 nan 8.360 nan 0.000 0.458 142 H N -0.748 118.343 119.070 0.035 0.000 2.547 142 H HA 0.162 4.719 4.556 0.001 0.000 0.274 142 H C 0.169 175.476 175.328 -0.035 0.000 1.024 142 H CA -0.211 55.832 56.048 -0.009 0.000 1.155 142 H CB 0.033 29.774 29.762 -0.034 0.000 1.344 142 H HN 0.132 nan 8.280 nan 0.000 0.598 143 H N 0.112 119.247 119.070 0.109 0.000 2.615 143 H HA 0.072 4.629 4.556 0.001 0.000 0.346 143 H C -1.326 174.053 175.328 0.086 0.000 1.200 143 H CA -2.263 53.839 56.048 0.090 0.000 1.264 143 H CB 1.895 31.708 29.762 0.085 0.000 1.699 143 H HN 0.027 nan 8.280 nan 0.000 0.567 144 P HA -0.181 nan 4.420 nan 0.000 0.219 144 P C 0.947 178.363 177.300 0.194 0.000 1.144 144 P CA 1.590 64.785 63.100 0.158 0.000 0.806 144 P CB 0.036 31.818 31.700 0.137 0.000 0.771 145 A N 0.684 123.663 122.820 0.267 0.000 1.855 145 A HA -0.183 4.138 4.320 0.001 0.000 0.215 145 A C 2.480 180.271 177.584 0.346 0.000 1.191 145 A CA 1.938 54.184 52.037 0.348 0.000 0.613 145 A CB -1.254 17.979 19.000 0.387 0.000 0.829 145 A HN 0.065 nan 8.150 nan 0.000 0.442 146 R N 0.647 121.277 120.500 0.217 0.000 2.261 146 R HA -0.153 4.188 4.340 0.001 0.000 0.236 146 R C -0.109 176.262 176.300 0.119 0.000 1.141 146 R CA 1.797 57.939 56.100 0.071 0.000 1.001 146 R CB -0.616 29.642 30.300 -0.069 0.000 0.866 146 R HN 0.521 nan 8.270 nan 0.000 0.468 147 D N -0.964 119.525 120.400 0.149 0.000 2.336 147 D HA 0.055 4.696 4.640 0.001 0.000 0.228 147 D C 0.799 177.151 176.300 0.087 0.000 1.120 147 D CA 0.424 54.486 54.000 0.104 0.000 0.839 147 D CB 0.225 41.063 40.800 0.063 0.000 0.932 147 D HN 0.368 nan 8.370 nan 0.000 0.509 148 M N -1.303 118.377 119.600 0.133 0.000 2.516 148 M HA 0.151 4.632 4.480 0.001 0.000 0.259 148 M C 0.161 176.338 176.300 -0.204 0.000 1.146 148 M CA 0.355 55.584 55.300 -0.118 0.000 1.122 148 M CB 0.755 33.133 32.600 -0.370 0.000 1.341 148 M HN -0.031 nan 8.290 nan 0.000 0.478 149 W N 2.615 123.983 121.300 0.114 0.000 2.318 149 W HA 0.296 4.957 4.660 0.001 0.000 0.315 149 W C -1.264 175.308 176.519 0.088 0.000 1.033 149 W CA -1.129 56.292 57.345 0.127 0.000 1.275 149 W CB 0.720 30.291 29.460 0.185 0.000 1.250 149 W HN 0.079 nan 8.180 nan 0.000 0.421 150 D N 1.990 122.519 120.400 0.215 0.000 2.402 150 D HA 0.100 4.740 4.640 0.001 0.000 0.235 150 D C 0.930 177.274 176.300 0.073 0.000 1.226 150 D CA 0.287 54.352 54.000 0.107 0.000 0.918 150 D CB 0.860 41.715 40.800 0.091 0.000 1.043 150 D HN 0.057 nan 8.370 nan 0.000 0.506 151 T N -0.689 113.864 114.554 -0.002 0.000 2.882 151 T HA 0.411 4.762 4.350 0.001 0.000 0.287 151 T C -0.240 174.247 174.700 -0.354 0.000 1.014 151 T CA -0.711 61.286 62.100 -0.171 0.000 1.049 151 T CB 0.535 69.168 68.868 -0.391 0.000 1.001 151 T HN 0.092 nan 8.240 nan 0.000 0.525 152 F N 1.898 121.713 119.950 -0.225 0.000 2.332 152 F HA 0.473 5.001 4.527 0.002 0.000 0.368 152 F C -0.367 175.282 175.800 -0.253 0.000 1.110 152 F CA -1.069 56.874 58.000 -0.095 0.000 1.087 152 F CB 0.609 39.589 39.000 -0.034 0.000 1.235 152 F HN 0.604 nan 8.300 nan 0.000 0.470 153 W N 4.888 126.299 121.300 0.186 0.000 2.313 153 W HA 0.578 5.239 4.660 0.001 0.000 0.328 153 W C -0.796 175.766 176.519 0.071 0.000 1.197 153 W CA -0.692 56.715 57.345 0.104 0.000 1.235 153 W CB 0.665 30.157 29.460 0.054 0.000 1.158 153 W HN 0.077 nan 8.180 nan 0.000 0.578 154 L N 1.851 123.241 121.223 0.278 0.000 2.304 154 L HA 0.725 5.065 4.340 0.001 0.000 0.268 154 L C 0.353 177.276 176.870 0.088 0.000 1.010 154 L CA -0.967 53.934 54.840 0.102 0.000 0.813 154 L CB 1.499 43.532 42.059 -0.044 0.000 1.315 154 L HN 0.521 nan 8.230 nan 0.000 0.445 155 T N -1.937 112.633 114.554 0.026 0.000 2.853 155 T HA 0.891 5.242 4.350 0.001 0.000 0.311 155 T C -0.415 174.284 174.700 -0.002 0.000 1.307 155 T CA -0.552 61.561 62.100 0.022 0.000 1.019 155 T CB 2.037 70.924 68.868 0.031 0.000 1.264 155 T HN 1.158 nan 8.240 nan 0.000 0.497 156 G N 0.461 109.271 108.800 0.017 0.000 2.312 156 G HA2 0.404 4.364 3.960 0.001 0.000 0.347 156 G HA3 0.404 4.364 3.960 0.001 0.000 0.347 156 G C -1.678 173.261 174.900 0.065 0.000 1.564 156 G CA -0.890 44.228 45.100 0.030 0.000 0.981 156 G HN 0.874 nan 8.290 nan 0.000 0.678 157 E N -0.883 119.362 120.200 0.075 0.000 2.264 157 E HA 0.702 5.053 4.350 0.001 0.000 0.260 157 E C 1.084 177.750 176.600 0.110 0.000 0.961 157 E CA 0.641 57.094 56.400 0.089 0.000 0.834 157 E CB 1.524 31.259 29.700 0.058 0.000 1.230 157 E HN 2.138 nan 8.360 nan 0.000 0.412 158 G N 1.063 109.922 108.800 0.100 0.000 2.162 158 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 158 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 158 G C -0.116 174.839 174.900 0.092 0.000 0.976 158 G CA 0.419 45.564 45.100 0.074 0.000 0.655 158 G HN 0.376 nan 8.290 nan 0.000 0.533 159 F N 1.978 121.938 119.950 0.016 0.000 2.420 159 F HA 0.698 5.225 4.527 0.001 0.000 0.352 159 F C 0.780 176.594 175.800 0.023 0.000 1.108 159 F CA -1.024 56.986 58.000 0.017 0.000 1.162 159 F CB 0.645 39.656 39.000 0.018 0.000 1.118 159 F HN 0.032 nan 8.300 nan 0.000 0.510 160 R N 6.253 126.402 120.500 -0.585 0.000 2.207 160 R HA 0.421 4.762 4.340 0.001 0.000 0.334 160 R C -1.397 174.665 176.300 -0.397 0.000 1.013 160 R CA -0.910 54.987 56.100 -0.338 0.000 0.858 160 R CB 1.051 31.207 30.300 -0.240 0.000 1.094 160 R HN 0.629 nan 8.270 nan 0.000 0.457 161 L N 2.747 123.958 121.223 -0.021 0.000 2.275 161 L HA 0.328 4.669 4.340 0.001 0.000 0.288 161 L C -0.347 176.575 176.870 0.086 0.000 1.046 161 L CA -0.111 54.805 54.840 0.127 0.000 0.805 161 L CB 1.419 43.661 42.059 0.306 0.000 1.193 161 L HN 0.514 nan 8.230 nan 0.000 0.426 162 E N 2.489 122.726 120.200 0.063 0.000 2.249 162 E HA 0.587 4.938 4.350 0.001 0.000 0.280 162 E C -0.105 176.560 176.600 0.108 0.000 1.016 162 E CA -0.372 56.063 56.400 0.060 0.000 0.830 162 E CB 1.143 30.849 29.700 0.009 0.000 1.081 162 E HN 0.845 nan 8.360 nan 0.000 0.395 163 G N 3.080 111.967 108.800 0.146 0.000 2.522 163 G HA2 0.201 4.162 3.960 0.001 0.000 0.304 163 G HA3 0.201 4.162 3.960 0.001 0.000 0.304 163 G C -1.688 173.263 174.900 0.085 0.000 1.210 163 G CA -1.149 44.081 45.100 0.217 0.000 0.960 163 G HN 0.481 nan 8.290 nan 0.000 0.497 164 P HA -0.099 nan 4.420 nan 0.000 0.217 164 P C 1.229 178.520 177.300 -0.014 0.000 1.148 164 P CA 1.117 64.196 63.100 -0.035 0.000 0.834 164 P CB 0.167 31.855 31.700 -0.021 0.000 0.783 165 L N -2.521 118.729 121.223 0.046 0.000 2.769 165 L HA 0.384 4.725 4.340 0.001 0.000 0.240 165 L C 1.177 178.048 176.870 0.003 0.000 1.163 165 L CA 0.313 55.155 54.840 0.004 0.000 0.962 165 L CB -0.576 41.490 42.059 0.011 0.000 1.258 165 L HN 0.083 nan 8.230 nan 0.000 0.513 166 G N 0.915 109.725 108.800 0.016 0.000 2.137 166 G HA2 -0.231 3.730 3.960 0.001 0.000 0.237 166 G HA3 -0.231 3.730 3.960 0.001 0.000 0.237 166 G C 0.132 175.044 174.900 0.020 0.000 1.002 166 G CA 0.375 45.480 45.100 0.008 0.000 0.702 166 G HN 0.492 nan 8.290 nan 0.000 0.515 167 E N 0.232 120.463 120.200 0.052 0.000 2.232 167 E HA 0.676 5.027 4.350 0.001 0.000 0.265 167 E C -0.474 176.174 176.600 0.079 0.000 1.001 167 E CA -0.896 55.536 56.400 0.054 0.000 0.870 167 E CB 1.503 31.239 29.700 0.060 0.000 1.175 167 E HN 0.131 nan 8.360 nan 0.000 0.407 168 E N 0.344 120.580 120.200 0.060 0.000 2.283 168 E HA 0.322 4.673 4.350 0.001 0.000 0.278 168 E C -0.942 175.720 176.600 0.103 0.000 1.027 168 E CA -0.516 55.927 56.400 0.071 0.000 0.843 168 E CB 1.592 31.317 29.700 0.040 0.000 1.062 168 E HN 0.371 nan 8.360 nan 0.000 0.401 169 V N 3.117 123.116 119.914 0.141 0.000 3.019 169 V HA 0.536 4.657 4.120 0.001 0.000 0.317 169 V C -1.166 174.991 176.094 0.105 0.000 1.094 169 V CA -0.447 61.941 62.300 0.147 0.000 1.000 169 V CB 1.852 33.827 31.823 0.254 0.000 1.060 169 V HN 0.697 nan 8.190 nan 0.000 0.443 170 E N 2.481 122.711 120.200 0.050 0.000 2.299 170 E HA 0.818 5.169 4.350 0.001 0.000 0.265 170 E C -0.250 176.373 176.600 0.038 0.000 0.911 170 E CA -0.357 56.069 56.400 0.043 0.000 0.789 170 E CB 2.080 31.784 29.700 0.008 0.000 1.246 170 E HN 1.359 nan 8.360 nan 0.000 0.427 171 G N 0.697 109.539 108.800 0.071 0.000 2.345 171 G HA2 0.034 3.995 3.960 0.001 0.000 0.310 171 G HA3 0.034 3.995 3.960 0.001 0.000 0.310 171 G C -1.155 173.830 174.900 0.141 0.000 1.476 171 G CA -1.123 44.038 45.100 0.102 0.000 0.978 171 G HN 0.281 nan 8.290 nan 0.000 0.656 172 R N 0.174 120.780 120.500 0.178 0.000 2.489 172 R HA 0.242 4.583 4.340 0.001 0.000 0.287 172 R C 0.687 177.176 176.300 0.314 0.000 1.053 172 R CA -0.138 56.094 56.100 0.219 0.000 1.036 172 R CB 0.414 30.834 30.300 0.200 0.000 0.966 172 R HN 0.424 nan 8.270 nan 0.000 0.432 173 L N 5.407 126.773 121.223 0.237 0.000 2.436 173 L HA 0.403 4.744 4.340 0.001 0.000 0.265 173 L C 0.521 177.516 176.870 0.208 0.000 1.168 173 L CA 0.092 55.033 54.840 0.167 0.000 0.815 173 L CB 0.452 42.532 42.059 0.035 0.000 1.109 173 L HN 0.580 nan 8.230 nan 0.000 0.462 174 L N 0.514 121.764 121.223 0.043 0.000 2.963 174 L HA 0.551 4.892 4.340 0.001 0.000 0.273 174 L C -1.772 175.023 176.870 -0.125 0.000 1.078 174 L CA -1.045 53.745 54.840 -0.084 0.000 0.970 174 L CB 2.209 44.072 42.059 -0.327 0.000 1.564 174 L HN 0.358 nan 8.230 nan 0.000 0.381 175 L N 2.013 123.156 121.223 -0.134 0.000 2.272 175 L HA 0.513 4.854 4.340 0.001 0.000 0.289 175 L C 0.052 176.944 176.870 0.035 0.000 1.032 175 L CA -0.751 54.035 54.840 -0.091 0.000 0.810 175 L CB 1.536 43.428 42.059 -0.278 0.000 1.205 175 L HN 0.658 nan 8.230 nan 0.000 0.422 176 R N 0.875 121.407 120.500 0.054 0.000 2.486 176 R HA -0.078 4.263 4.340 0.001 0.000 0.304 176 R C 0.512 176.780 176.300 -0.053 0.000 0.913 176 R CA 0.172 56.239 56.100 -0.054 0.000 1.124 176 R CB 0.012 30.280 30.300 -0.053 0.000 0.891 176 R HN 0.536 nan 8.270 nan 0.000 0.410 177 T N 2.222 116.641 114.554 -0.224 0.000 3.023 177 T HA -0.020 4.331 4.350 0.001 0.000 0.266 177 T C 0.035 174.657 174.700 -0.130 0.000 1.093 177 T CA 1.224 63.202 62.100 -0.204 0.000 1.129 177 T CB -0.276 68.322 68.868 -0.450 0.000 0.899 177 T HN 0.907 nan 8.240 nan 0.000 0.491 178 H N -3.559 115.374 119.070 -0.229 0.000 2.902 178 H HA 0.341 4.898 4.556 0.001 0.000 0.297 178 H C 0.630 175.817 175.328 -0.234 0.000 1.406 178 H CA -0.286 55.674 56.048 -0.146 0.000 1.134 178 H CB 0.641 30.375 29.762 -0.048 0.000 1.833 178 H HN -0.063 nan 8.280 nan 0.000 0.527 179 T N -2.095 112.391 114.554 -0.113 0.000 3.067 179 T HA -0.017 4.334 4.350 0.001 0.000 0.257 179 T C 1.601 176.062 174.700 -0.397 0.000 1.105 179 T CA 0.673 62.637 62.100 -0.225 0.000 1.104 179 T CB -0.331 68.436 68.868 -0.168 0.000 0.925 179 T HN 0.452 nan 8.240 nan 0.000 0.498 180 S N 3.210 118.495 115.700 -0.691 0.000 2.399 180 S HA -0.128 4.342 4.470 0.001 0.000 0.235 180 S C -0.343 173.871 174.600 -0.643 0.000 1.063 180 S CA 1.900 59.603 58.200 -0.828 0.000 1.070 180 S CB -1.525 60.798 63.200 -1.461 0.000 0.904 180 S HN 0.537 nan 8.310 nan 0.000 0.456 181 P HA -0.177 nan 4.420 nan 0.000 0.218 181 P C 1.359 178.438 177.300 -0.368 0.000 1.152 181 P CA 1.229 64.090 63.100 -0.398 0.000 0.857 181 P CB -0.145 31.384 31.700 -0.284 0.000 0.787 182 M N -0.364 119.040 119.600 -0.328 0.000 2.358 182 M HA -0.151 4.330 4.480 0.001 0.000 0.264 182 M C 2.210 178.382 176.300 -0.213 0.000 1.064 182 M CA 1.543 56.686 55.300 -0.262 0.000 1.093 182 M CB -1.395 31.078 32.600 -0.211 0.000 1.401 182 M HN -0.106 nan 8.290 nan 0.000 0.440 183 Q N -1.232 118.416 119.800 -0.253 0.000 2.061 183 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 183 Q C 1.847 177.764 176.000 -0.138 0.000 0.984 183 Q CA 2.204 57.892 55.803 -0.191 0.000 0.846 183 Q CB -0.084 28.497 28.738 -0.262 0.000 0.902 183 Q HN 0.453 nan 8.270 nan 0.000 0.421 184 V N 0.370 120.155 119.914 -0.215 0.000 2.283 184 V HA -0.231 3.890 4.120 0.001 0.000 0.243 184 V C 2.080 178.057 176.094 -0.194 0.000 1.039 184 V CA 1.872 64.061 62.300 -0.185 0.000 1.016 184 V CB -0.588 31.133 31.823 -0.171 0.000 0.650 184 V HN 0.323 nan 8.190 nan 0.000 0.449 185 R N -0.790 119.488 120.500 -0.370 0.000 2.117 185 R HA -0.246 4.095 4.340 0.001 0.000 0.243 185 R C 2.308 178.524 176.300 -0.140 0.000 1.143 185 R CA 2.298 58.167 56.100 -0.385 0.000 0.968 185 R CB -0.695 29.314 30.300 -0.486 0.000 0.863 185 R HN 0.594 nan 8.270 nan 0.000 0.444 186 Y N 1.067 121.265 120.300 -0.170 0.000 2.133 186 Y HA -0.117 4.433 4.550 0.001 0.000 0.287 186 Y C 2.391 178.281 175.900 -0.016 0.000 1.134 186 Y CA 1.587 59.635 58.100 -0.087 0.000 1.133 186 Y CB -0.067 38.257 38.460 -0.228 0.000 0.987 186 Y HN -0.094 nan 8.280 nan 0.000 0.502 187 M N -1.335 118.328 119.600 0.106 0.000 2.213 187 M HA -0.231 4.250 4.480 0.001 0.000 0.263 187 M C 1.941 178.287 176.300 0.077 0.000 1.062 187 M CA 1.201 56.550 55.300 0.082 0.000 1.105 187 M CB -0.313 32.167 32.600 -0.199 0.000 1.385 187 M HN 0.194 nan 8.290 nan 0.000 0.417 188 V N -0.079 119.854 119.914 0.032 0.000 2.379 188 V HA -0.185 3.936 4.120 0.001 0.000 0.245 188 V C 2.351 178.470 176.094 0.042 0.000 1.044 188 V CA 1.945 64.315 62.300 0.116 0.000 1.036 188 V CB -0.706 31.227 31.823 0.183 0.000 0.664 188 V HN 0.511 nan 8.190 nan 0.000 0.453 189 A N -1.983 120.767 122.820 -0.116 0.000 2.169 189 A HA 0.105 4.426 4.320 0.001 0.000 0.212 189 A C 0.824 178.003 177.584 -0.674 0.000 1.153 189 A CA 0.581 52.396 52.037 -0.370 0.000 0.756 189 A CB -0.335 18.372 19.000 -0.489 0.000 0.813 189 A HN 0.694 nan 8.150 nan 0.000 0.471 190 H N -2.488 116.410 119.070 -0.286 0.000 2.906 190 H HA 0.612 5.169 4.556 0.001 0.000 0.337 190 H C -0.741 174.579 175.328 -0.012 0.000 1.257 190 H CA -0.349 55.532 56.048 -0.278 0.000 1.192 190 H CB 1.379 30.722 29.762 -0.699 0.000 1.912 190 H HN 0.020 nan 8.280 nan 0.000 0.573 191 T N 2.727 117.374 114.554 0.154 0.000 2.841 191 T HA 0.352 4.703 4.350 0.001 0.000 0.283 191 T C -2.591 172.246 174.700 0.228 0.000 1.000 191 T CA -1.494 60.665 62.100 0.097 0.000 0.977 191 T CB 1.641 70.521 68.868 0.020 0.000 0.979 191 T HN 0.362 nan 8.240 nan 0.000 0.446 192 P HA 0.405 nan 4.420 nan 0.000 0.276 192 P C -2.614 174.714 177.300 0.047 0.000 1.252 192 P CA -1.445 61.771 63.100 0.194 0.000 0.802 192 P CB -0.352 31.296 31.700 -0.087 0.000 1.035 193 P HA 0.420 nan 4.420 nan 0.000 0.281 193 P C -0.981 176.368 177.300 0.080 0.000 1.249 193 P CA -0.071 62.995 63.100 -0.057 0.000 0.810 193 P CB 0.491 32.128 31.700 -0.105 0.000 1.008 194 F N -1.909 117.998 119.950 -0.071 0.000 2.773 194 F HA 0.660 5.188 4.527 0.001 0.000 0.314 194 F C -1.373 174.282 175.800 -0.241 0.000 1.160 194 F CA -1.268 56.669 58.000 -0.106 0.000 0.920 194 F CB 1.416 40.416 39.000 0.001 0.000 1.323 194 F HN 0.118 nan 8.300 nan 0.000 0.457 195 R N 2.160 122.643 120.500 -0.028 0.000 2.514 195 R HA 0.793 5.134 4.340 0.001 0.000 0.296 195 R C -1.474 174.730 176.300 -0.161 0.000 1.012 195 R CA -0.731 55.160 56.100 -0.348 0.000 0.897 195 R CB 2.436 32.298 30.300 -0.729 0.000 1.184 195 R HN 0.850 nan 8.270 nan 0.000 0.440 196 I N -1.302 119.201 120.570 -0.110 0.000 2.934 196 I HA 0.751 4.922 4.170 0.001 0.000 0.306 196 I C -1.099 174.995 176.117 -0.038 0.000 1.110 196 I CA -1.279 59.932 61.300 -0.148 0.000 1.019 196 I CB 2.343 40.029 38.000 -0.524 0.000 1.227 196 I HN 0.231 nan 8.210 nan 0.000 0.434 197 V N 3.974 123.837 119.914 -0.085 0.000 2.760 197 V HA 0.663 4.784 4.120 0.001 0.000 0.309 197 V C -1.179 174.821 176.094 -0.157 0.000 1.077 197 V CA -0.450 61.755 62.300 -0.158 0.000 0.910 197 V CB 2.381 34.121 31.823 -0.139 0.000 1.008 197 V HN 0.611 nan 8.190 nan 0.000 0.424 198 V N 8.374 128.182 119.914 -0.176 0.000 2.398 198 V HA 0.462 4.583 4.120 0.001 0.000 0.282 198 V C -2.432 173.605 176.094 -0.095 0.000 1.014 198 V CA -1.355 60.862 62.300 -0.138 0.000 0.838 198 V CB 1.816 33.536 31.823 -0.172 0.000 1.018 198 V HN 0.795 nan 8.190 nan 0.000 0.432 199 P HA 0.604 nan 4.420 nan 0.000 0.277 199 P C -0.046 177.235 177.300 -0.033 0.000 1.240 199 P CA 0.020 63.103 63.100 -0.028 0.000 0.798 199 P CB 2.026 33.717 31.700 -0.016 0.000 0.979 200 G N 0.675 109.467 108.800 -0.013 0.000 2.498 200 G HA2 0.355 4.315 3.960 0.001 0.000 0.301 200 G HA3 0.355 4.315 3.960 0.001 0.000 0.301 200 G C -1.509 173.314 174.900 -0.128 0.000 1.577 200 G CA -0.895 44.175 45.100 -0.051 0.000 0.868 200 G HN 0.594 nan 8.290 nan 0.000 0.599 201 R N 0.674 121.036 120.500 -0.230 0.000 2.316 201 R HA 0.561 4.901 4.340 0.001 0.000 0.314 201 R C 0.456 176.214 176.300 -0.904 0.000 1.069 201 R CA -0.220 55.464 56.100 -0.693 0.000 0.959 201 R CB 0.705 30.652 30.300 -0.588 0.000 0.987 201 R HN 0.908 nan 8.270 nan 0.000 0.446 202 V N 1.823 121.091 119.914 -1.077 0.000 3.096 202 V HA 0.753 4.874 4.120 0.001 0.000 0.319 202 V C -0.969 174.292 176.094 -1.390 0.000 1.103 202 V CA -1.027 60.625 62.300 -1.080 0.000 1.016 202 V CB 1.561 32.954 31.823 -0.717 0.000 1.090 202 V HN 0.627 nan 8.190 nan 0.000 0.449 203 F N 0.574 120.339 119.950 -0.308 0.000 2.547 203 F HA 0.860 5.388 4.527 0.001 0.000 0.316 203 F C 0.176 176.072 175.800 0.160 0.000 1.121 203 F CA -0.609 57.325 58.000 -0.111 0.000 0.911 203 F CB 2.166 41.086 39.000 -0.133 0.000 1.179 203 F HN 0.495 nan 8.300 nan 0.000 0.443 204 R N 1.265 122.085 120.500 0.533 0.000 2.725 204 R HA 0.391 4.732 4.340 0.001 0.000 0.277 204 R C -0.617 175.988 176.300 0.509 0.000 0.987 204 R CA -0.816 55.597 56.100 0.522 0.000 0.901 204 R CB 1.725 32.352 30.300 0.545 0.000 1.207 204 R HN 0.698 nan 8.270 nan 0.000 0.463 205 F N 2.568 122.532 119.950 0.023 0.000 2.725 205 F HA 0.071 4.599 4.527 0.002 0.000 0.303 205 F C 0.587 176.381 175.800 -0.010 0.000 1.167 205 F CA 0.017 57.890 58.000 -0.212 0.000 1.403 205 F CB 0.085 38.736 39.000 -0.583 0.000 1.077 205 F HN 0.425 nan 8.300 nan 0.000 0.537 206 E N 0.009 120.299 120.200 0.150 0.000 2.369 206 E HA 0.094 4.445 4.350 0.001 0.000 0.255 206 E C -0.496 176.118 176.600 0.023 0.000 1.172 206 E CA -0.727 55.725 56.400 0.087 0.000 0.932 206 E CB 0.362 30.086 29.700 0.040 0.000 1.040 206 E HN 0.315 nan 8.360 nan 0.000 0.454 207 Q N 0.948 120.756 119.800 0.014 0.000 2.286 207 Q HA 0.116 4.457 4.340 0.001 0.000 0.257 207 Q C -0.441 175.574 176.000 0.024 0.000 0.941 207 Q CA -0.244 55.562 55.803 0.004 0.000 0.912 207 Q CB 0.955 29.698 28.738 0.008 0.000 1.192 207 Q HN 0.547 nan 8.270 nan 0.000 0.410 208 T N 0.160 114.732 114.554 0.030 0.000 2.751 208 T HA 0.168 4.519 4.350 0.001 0.000 0.290 208 T C -0.267 174.463 174.700 0.050 0.000 0.919 208 T CA -0.668 61.466 62.100 0.056 0.000 1.136 208 T CB 0.062 68.962 68.868 0.054 0.000 0.875 208 T HN 0.634 nan 8.240 nan 0.000 0.532 209 D N 2.939 123.386 120.400 0.079 0.000 2.607 209 D HA 0.622 5.263 4.640 0.001 0.000 0.253 209 D C 1.389 177.720 176.300 0.052 0.000 1.171 209 D CA -0.726 53.314 54.000 0.066 0.000 1.084 209 D CB 0.306 41.167 40.800 0.101 0.000 1.203 209 D HN 0.369 nan 8.370 nan 0.000 0.629 210 A N -1.371 121.471 122.820 0.036 0.000 2.178 210 A HA 0.144 4.465 4.320 0.001 0.000 0.211 210 A C 1.711 179.298 177.584 0.004 0.000 1.157 210 A CA 1.351 53.397 52.037 0.015 0.000 0.780 210 A CB -0.741 18.264 19.000 0.008 0.000 0.828 210 A HN 0.624 nan 8.150 nan 0.000 0.476 211 T N -3.475 111.054 114.554 -0.041 0.000 3.043 211 T HA 0.312 4.663 4.350 0.001 0.000 0.272 211 T C -0.058 174.371 174.700 -0.452 0.000 0.990 211 T CA -0.131 61.844 62.100 -0.208 0.000 0.897 211 T CB -0.159 68.552 68.868 -0.261 0.000 1.111 211 T HN 0.426 nan 8.240 nan 0.000 0.529 212 H N 0.450 119.501 119.070 -0.032 0.000 2.679 212 H HA 0.774 5.331 4.556 0.001 0.000 0.360 212 H C -0.620 174.687 175.328 -0.035 0.000 1.105 212 H CA -0.749 55.249 56.048 -0.084 0.000 1.196 212 H CB 2.194 31.912 29.762 -0.074 0.000 1.636 212 H HN 0.383 nan 8.280 nan 0.000 0.531 213 E N 1.085 121.319 120.200 0.056 0.000 2.450 213 E HA 0.718 5.068 4.350 0.001 0.000 0.272 213 E C -0.384 176.363 176.600 0.246 0.000 0.967 213 E CA -0.625 55.870 56.400 0.158 0.000 0.818 213 E CB 1.601 31.452 29.700 0.252 0.000 1.401 213 E HN 0.561 nan 8.360 nan 0.000 0.450 214 A N 0.286 123.279 122.820 0.288 0.000 2.085 214 A HA 0.288 4.608 4.320 0.001 0.000 0.208 214 A C -0.148 177.663 177.584 0.379 0.000 1.191 214 A CA 0.275 52.517 52.037 0.342 0.000 0.799 214 A CB 0.509 19.630 19.000 0.202 0.000 0.877 214 A HN 0.170 nan 8.150 nan 0.000 0.473 215 V N 1.976 122.070 119.914 0.298 0.000 2.349 215 V HA 0.572 4.693 4.120 0.001 0.000 0.284 215 V C -0.800 175.508 176.094 0.358 0.000 1.014 215 V CA -0.554 61.817 62.300 0.118 0.000 0.826 215 V CB 0.064 31.769 31.823 -0.197 0.000 1.009 215 V HN 0.443 nan 8.190 nan 0.000 0.431 216 F N 1.663 121.572 119.950 -0.069 0.000 2.726 216 F HA 0.870 5.398 4.527 0.001 0.000 0.324 216 F C -0.718 174.913 175.800 -0.281 0.000 1.140 216 F CA -1.357 56.628 58.000 -0.026 0.000 0.964 216 F CB 1.346 40.381 39.000 0.059 0.000 1.399 216 F HN 0.352 nan 8.300 nan 0.000 0.491 217 H N -0.526 118.571 119.070 0.044 0.000 2.621 217 H HA 0.700 5.257 4.556 0.001 0.000 0.360 217 H C -1.015 174.328 175.328 0.025 0.000 1.163 217 H CA -0.725 55.266 56.048 -0.095 0.000 1.194 217 H CB 1.796 31.490 29.762 -0.113 0.000 1.649 217 H HN 0.594 nan 8.280 nan 0.000 0.532 218 Q N 0.671 120.525 119.800 0.089 0.000 2.528 218 Q HA 0.540 4.881 4.340 0.001 0.000 0.289 218 Q C -1.443 174.597 176.000 0.068 0.000 1.091 218 Q CA -1.305 54.567 55.803 0.115 0.000 0.797 218 Q CB 3.283 32.085 28.738 0.107 0.000 1.466 218 Q HN 0.398 nan 8.270 nan 0.000 0.436 219 L N 0.941 122.218 121.223 0.090 0.000 2.406 219 L HA 0.484 4.825 4.340 0.001 0.000 0.272 219 L C -1.302 175.593 176.870 0.042 0.000 0.980 219 L CA -0.191 54.681 54.840 0.053 0.000 0.831 219 L CB 1.878 43.990 42.059 0.088 0.000 1.253 219 L HN 0.560 nan 8.230 nan 0.000 0.406 220 E N 2.495 122.639 120.200 -0.094 0.000 2.214 220 E HA 0.791 5.141 4.350 0.001 0.000 0.274 220 E C -0.649 175.668 176.600 -0.471 0.000 0.977 220 E CA -0.469 55.791 56.400 -0.234 0.000 0.827 220 E CB 1.819 31.374 29.700 -0.241 0.000 1.130 220 E HN 0.787 nan 8.360 nan 0.000 0.394 221 G N 2.246 110.456 108.800 -0.983 0.000 2.617 221 G HA2 0.579 4.540 3.960 0.001 0.000 0.306 221 G HA3 0.579 4.540 3.960 0.001 0.000 0.306 221 G C -1.924 172.500 174.900 -0.794 0.000 1.360 221 G CA -0.556 43.818 45.100 -1.211 0.000 0.983 221 G HN 0.440 nan 8.290 nan 0.000 0.496 222 L N 2.158 123.145 121.223 -0.394 0.000 2.464 222 L HA 0.776 5.117 4.340 0.001 0.000 0.266 222 L C -1.373 175.271 176.870 -0.377 0.000 0.965 222 L CA -0.689 53.960 54.840 -0.317 0.000 0.833 222 L CB 2.414 44.364 42.059 -0.182 0.000 1.296 222 L HN 0.378 nan 8.230 nan 0.000 0.405 223 V N 5.615 125.130 119.914 -0.666 0.000 2.482 223 V HA 0.642 4.763 4.120 0.001 0.000 0.295 223 V C -0.731 174.909 176.094 -0.756 0.000 1.026 223 V CA -0.567 61.236 62.300 -0.829 0.000 0.856 223 V CB 1.873 33.056 31.823 -1.065 0.000 1.001 223 V HN 0.541 nan 8.190 nan 0.000 0.424 224 V N 3.525 122.919 119.914 -0.866 0.000 2.604 224 V HA 1.039 5.160 4.120 0.001 0.000 0.305 224 V C 0.429 176.237 176.094 -0.477 0.000 1.043 224 V CA 0.054 62.016 62.300 -0.564 0.000 0.888 224 V CB 1.763 33.331 31.823 -0.424 0.000 0.995 224 V HN 1.099 nan 8.190 nan 0.000 0.429 225 G N 2.718 111.363 108.800 -0.259 0.000 2.387 225 G HA2 0.413 4.374 3.960 0.001 0.000 0.294 225 G HA3 0.413 4.374 3.960 0.001 0.000 0.294 225 G C -1.336 173.488 174.900 -0.128 0.000 1.509 225 G CA -0.707 44.273 45.100 -0.200 0.000 0.806 225 G HN 0.781 nan 8.290 nan 0.000 0.546 226 E N -0.269 119.866 120.200 -0.109 0.000 2.384 226 E HA 0.440 4.791 4.350 0.001 0.000 0.266 226 E C 1.328 177.907 176.600 -0.034 0.000 1.012 226 E CA 0.935 57.292 56.400 -0.072 0.000 0.901 226 E CB 0.416 30.074 29.700 -0.070 0.000 0.967 226 E HN 2.036 nan 8.360 nan 0.000 0.435 227 G N 4.542 113.344 108.800 0.004 0.000 2.241 227 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 227 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 227 G C 0.361 175.338 174.900 0.128 0.000 0.998 227 G CA 0.053 45.184 45.100 0.052 0.000 0.621 227 G HN 0.554 nan 8.290 nan 0.000 0.519 228 I N 2.002 122.635 120.570 0.105 0.000 2.775 228 I HA 0.408 4.579 4.170 0.001 0.000 0.290 228 I C 0.984 177.290 176.117 0.315 0.000 1.203 228 I CA 1.070 62.516 61.300 0.243 0.000 1.433 228 I CB 0.245 38.320 38.000 0.125 0.000 1.354 228 I HN 0.617 nan 8.210 nan 0.000 0.579 229 A N 6.609 129.707 122.820 0.463 0.000 2.524 229 A HA 0.599 4.920 4.320 0.001 0.000 0.286 229 A C 0.706 178.353 177.584 0.105 0.000 1.203 229 A CA -0.669 51.464 52.037 0.159 0.000 0.736 229 A CB 1.567 20.545 19.000 -0.037 0.000 1.322 229 A HN 0.713 nan 8.150 nan 0.000 0.424 230 M N -0.134 119.451 119.600 -0.026 0.000 2.175 230 M HA -0.113 4.367 4.480 0.001 0.000 0.264 230 M C 2.176 178.317 176.300 -0.266 0.000 1.063 230 M CA 1.769 56.995 55.300 -0.123 0.000 1.119 230 M CB -0.376 32.149 32.600 -0.125 0.000 1.377 230 M HN 0.933 nan 8.290 nan 0.000 0.415 231 A N -0.326 122.324 122.820 -0.284 0.000 1.986 231 A HA -0.225 4.096 4.320 0.001 0.000 0.220 231 A C 1.665 179.072 177.584 -0.296 0.000 1.171 231 A CA 1.627 53.471 52.037 -0.322 0.000 0.640 231 A CB -1.030 17.770 19.000 -0.333 0.000 0.811 231 A HN 0.516 nan 8.150 nan 0.000 0.451 232 H N -1.119 117.890 119.070 -0.102 0.000 2.395 232 H HA -0.065 4.492 4.556 0.001 0.000 0.299 232 H C 2.068 177.189 175.328 -0.345 0.000 1.070 232 H CA 1.656 57.686 56.048 -0.030 0.000 1.356 232 H CB -0.479 29.436 29.762 0.254 0.000 1.401 232 H HN 0.514 nan 8.280 nan 0.000 0.524 233 L N 1.237 122.024 121.223 -0.726 0.000 2.056 233 L HA -0.062 4.278 4.340 0.001 0.000 0.207 233 L C 2.117 178.652 176.870 -0.559 0.000 1.078 233 L CA 1.689 55.744 54.840 -1.308 0.000 0.749 233 L CB -0.381 41.046 42.059 -1.053 0.000 0.901 233 L HN -0.099 nan 8.230 nan 0.000 0.433 234 K N -0.321 119.763 120.400 -0.527 0.000 2.026 234 K HA -0.092 4.228 4.320 0.001 0.000 0.208 234 K C 2.001 178.544 176.600 -0.095 0.000 1.048 234 K CA 1.278 57.281 56.287 -0.473 0.000 0.929 234 K CB -0.696 31.493 32.500 -0.519 0.000 0.713 234 K HN 0.584 nan 8.250 nan 0.000 0.439 235 G N 0.979 109.728 108.800 -0.085 0.000 2.459 235 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 235 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 235 G C 1.584 176.568 174.900 0.140 0.000 1.183 235 G CA 1.152 46.272 45.100 0.034 0.000 0.776 235 G HN 0.389 nan 8.290 nan 0.000 0.552 236 A N 1.025 123.919 122.820 0.124 0.000 1.869 236 A HA -0.137 4.184 4.320 0.001 0.000 0.218 236 A C 2.366 180.010 177.584 0.100 0.000 1.203 236 A CA 1.970 54.133 52.037 0.211 0.000 0.638 236 A CB -0.499 18.698 19.000 0.328 0.000 0.831 236 A HN 0.277 nan 8.150 nan 0.000 0.450 237 I N -1.598 118.978 120.570 0.010 0.000 2.208 237 I HA -0.218 3.953 4.170 0.001 0.000 0.245 237 I C 2.359 178.494 176.117 0.030 0.000 1.097 237 I CA 1.449 62.687 61.300 -0.103 0.000 1.363 237 I CB -1.620 36.291 38.000 -0.147 0.000 1.051 237 I HN 0.606 nan 8.210 nan 0.000 0.413 238 Y N 2.147 122.468 120.300 0.034 0.000 2.165 238 Y HA -0.244 4.306 4.550 0.002 0.000 0.286 238 Y C 2.469 178.375 175.900 0.010 0.000 1.155 238 Y CA 1.806 59.943 58.100 0.061 0.000 1.164 238 Y CB -0.132 38.376 38.460 0.081 0.000 0.978 238 Y HN 0.127 nan 8.280 nan 0.000 0.513 239 E N 0.225 120.533 120.200 0.180 0.000 2.204 239 E HA -0.182 4.169 4.350 0.001 0.000 0.195 239 E C 2.129 178.613 176.600 -0.193 0.000 0.990 239 E CA 1.091 57.499 56.400 0.013 0.000 0.821 239 E CB -0.473 29.269 29.700 0.070 0.000 0.750 239 E HN 0.537 nan 8.360 nan 0.000 0.477 240 L N 0.538 121.620 121.223 -0.235 0.000 2.056 240 L HA -0.028 4.313 4.340 0.001 0.000 0.207 240 L C 2.113 178.822 176.870 -0.269 0.000 1.078 240 L CA 2.064 56.689 54.840 -0.358 0.000 0.749 240 L CB -0.858 40.995 42.059 -0.344 0.000 0.901 240 L HN 0.003 nan 8.230 nan 0.000 0.433 241 A N -0.839 121.880 122.820 -0.169 0.000 1.845 241 A HA -0.227 4.094 4.320 0.001 0.000 0.215 241 A C 2.130 179.629 177.584 -0.141 0.000 1.195 241 A CA 1.713 53.717 52.037 -0.055 0.000 0.616 241 A CB -0.779 18.251 19.000 0.050 0.000 0.832 241 A HN 0.596 nan 8.150 nan 0.000 0.443 242 Q N -0.521 119.115 119.800 -0.274 0.000 2.082 242 Q HA -0.293 4.048 4.340 0.001 0.000 0.211 242 Q C 2.412 178.300 176.000 -0.187 0.000 1.002 242 Q CA 2.077 57.732 55.803 -0.246 0.000 0.868 242 Q CB -0.941 27.599 28.738 -0.330 0.000 0.931 242 Q HN 0.684 nan 8.270 nan 0.000 0.414 243 A N 0.280 122.964 122.820 -0.226 0.000 2.024 243 A HA -0.129 4.192 4.320 0.001 0.000 0.220 243 A C 2.174 179.585 177.584 -0.289 0.000 1.164 243 A CA 1.154 53.053 52.037 -0.230 0.000 0.643 243 A CB -0.458 18.383 19.000 -0.266 0.000 0.806 243 A HN 0.313 nan 8.150 nan 0.000 0.451 244 L N -2.730 118.238 121.223 -0.425 0.000 2.253 244 L HA 0.223 4.564 4.340 0.001 0.000 0.205 244 L C 0.103 176.457 176.870 -0.859 0.000 1.078 244 L CA 0.328 54.708 54.840 -0.766 0.000 0.805 244 L CB 0.056 41.397 42.059 -1.197 0.000 0.963 244 L HN 0.425 nan 8.230 nan 0.000 0.459 245 F N -1.753 118.158 119.950 -0.066 0.000 2.754 245 F HA 0.704 5.231 4.527 0.001 0.000 0.320 245 F C 0.573 176.342 175.800 -0.051 0.000 1.156 245 F CA -0.548 57.435 58.000 -0.028 0.000 0.950 245 F CB 0.481 39.489 39.000 0.014 0.000 1.388 245 F HN -0.035 nan 8.300 nan 0.000 0.485 246 G N 0.178 109.080 108.800 0.169 0.000 2.582 246 G HA2 -0.043 3.917 3.960 0.001 0.000 0.222 246 G HA3 -0.043 3.917 3.960 0.001 0.000 0.222 246 G C -2.468 172.453 174.900 0.035 0.000 1.311 246 G CA -0.573 44.572 45.100 0.075 0.000 0.915 246 G HN 0.604 nan 8.290 nan 0.000 0.528 247 P HA 0.133 nan 4.420 nan 0.000 0.242 247 P C 0.465 177.800 177.300 0.057 0.000 1.198 247 P CA 0.994 64.105 63.100 0.018 0.000 0.756 247 P CB 0.062 31.782 31.700 0.034 0.000 0.911 248 D N -0.286 120.156 120.400 0.071 0.000 2.325 248 D HA 0.021 4.662 4.640 0.001 0.000 0.234 248 D C 0.626 177.037 176.300 0.184 0.000 1.122 248 D CA 0.378 54.441 54.000 0.105 0.000 0.850 248 D CB 0.312 41.156 40.800 0.074 0.000 0.921 248 D HN 0.269 nan 8.370 nan 0.000 0.513 249 S N 0.289 116.086 115.700 0.162 0.000 2.593 249 S HA 0.624 5.095 4.470 0.001 0.000 0.297 249 S C -0.240 174.493 174.600 0.221 0.000 1.112 249 S CA -0.670 57.675 58.200 0.241 0.000 1.043 249 S CB 2.508 65.826 63.200 0.197 0.000 1.054 249 S HN 0.041 nan 8.310 nan 0.000 0.516 250 K N 0.251 120.848 120.400 0.329 0.000 2.469 250 K HA 0.760 5.081 4.320 0.001 0.000 0.268 250 K C -1.070 175.828 176.600 0.497 0.000 1.027 250 K CA -1.166 55.325 56.287 0.341 0.000 0.893 250 K CB 1.504 34.183 32.500 0.298 0.000 1.460 250 K HN 0.678 nan 8.250 nan 0.000 0.449 251 V N -1.835 118.380 119.914 0.501 0.000 2.581 251 V HA 0.608 4.729 4.120 0.001 0.000 0.303 251 V C -0.580 175.718 176.094 0.339 0.000 1.041 251 V CA -0.857 61.712 62.300 0.450 0.000 0.907 251 V CB 1.572 33.614 31.823 0.365 0.000 0.994 251 V HN 0.755 nan 8.190 nan 0.000 0.442 252 R N 3.487 124.009 120.500 0.036 0.000 2.310 252 R HA 0.545 4.886 4.340 0.001 0.000 0.324 252 R C -1.997 174.176 176.300 -0.212 0.000 0.955 252 R CA -0.403 55.542 56.100 -0.258 0.000 0.830 252 R CB 1.362 31.085 30.300 -0.961 0.000 1.154 252 R HN 0.804 nan 8.270 nan 0.000 0.458 253 F N 2.503 122.440 119.950 -0.022 0.000 2.427 253 F HA 0.349 4.877 4.527 0.001 0.000 0.348 253 F C 0.385 176.188 175.800 0.005 0.000 1.125 253 F CA -0.405 57.621 58.000 0.042 0.000 0.989 253 F CB 1.917 40.947 39.000 0.050 0.000 1.165 253 F HN 0.234 nan 8.300 nan 0.000 0.442 254 Q N 4.873 124.764 119.800 0.151 0.000 2.342 254 Q HA 0.438 4.778 4.340 0.001 0.000 0.267 254 Q C -2.464 173.614 176.000 0.129 0.000 1.038 254 Q CA -2.379 53.477 55.803 0.087 0.000 0.832 254 Q CB 2.430 31.170 28.738 0.003 0.000 1.323 254 Q HN 0.226 nan 8.270 nan 0.000 0.448 255 P HA 0.094 nan 4.420 nan 0.000 0.271 255 P C -1.170 176.193 177.300 0.105 0.000 1.216 255 P CA 0.017 63.188 63.100 0.119 0.000 0.776 255 P CB 0.929 32.682 31.700 0.088 0.000 0.881 256 V N 3.285 123.281 119.914 0.137 0.000 3.226 256 V HA 0.517 4.637 4.120 0.001 0.000 0.304 256 V C -1.879 174.288 176.094 0.122 0.000 1.336 256 V CA -0.949 61.404 62.300 0.087 0.000 1.066 256 V CB 2.300 34.153 31.823 0.050 0.000 1.087 256 V HN 0.451 nan 8.190 nan 0.000 0.451 257 Y N 2.505 122.723 120.300 -0.137 0.000 2.377 257 Y HA 0.813 5.364 4.550 0.002 0.000 0.339 257 Y C -1.546 174.163 175.900 -0.319 0.000 1.011 257 Y CA -1.249 56.784 58.100 -0.111 0.000 1.093 257 Y CB 1.686 40.100 38.460 -0.076 0.000 1.201 257 Y HN 0.491 nan 8.280 nan 0.000 0.455 258 F N 6.813 126.167 119.950 -0.994 0.000 2.581 258 F HA 0.391 4.919 4.527 0.001 0.000 0.311 258 F C -1.924 173.250 175.800 -1.043 0.000 1.113 258 F CA -2.056 55.335 58.000 -1.015 0.000 0.935 258 F CB 2.159 40.618 39.000 -0.902 0.000 1.232 258 F HN 0.346 nan 8.300 nan 0.000 0.445 259 P HA -0.144 nan 4.420 nan 0.000 0.218 259 P C 1.038 178.366 177.300 0.046 0.000 1.149 259 P CA 1.395 64.460 63.100 -0.058 0.000 0.817 259 P CB -0.080 31.760 31.700 0.234 0.000 0.785 260 F N -1.505 118.469 119.950 0.040 0.000 2.765 260 F HA 0.252 4.780 4.527 0.001 0.000 0.302 260 F C 0.597 176.452 175.800 0.092 0.000 1.111 260 F CA -0.977 57.027 58.000 0.006 0.000 1.359 260 F CB -1.207 37.750 39.000 -0.072 0.000 1.097 260 F HN -0.262 nan 8.300 nan 0.000 0.577 261 V N -1.963 117.965 119.914 0.024 0.000 2.623 261 V HA 0.637 4.758 4.120 0.001 0.000 0.304 261 V C -0.932 175.237 176.094 0.125 0.000 1.054 261 V CA -0.846 61.499 62.300 0.075 0.000 0.882 261 V CB 2.190 34.003 31.823 -0.015 0.000 1.002 261 V HN 0.088 nan 8.190 nan 0.000 0.424 262 E N 4.226 124.483 120.200 0.094 0.000 2.241 262 E HA 0.520 4.871 4.350 0.001 0.000 0.263 262 E C -2.894 173.734 176.600 0.046 0.000 0.882 262 E CA -1.638 54.808 56.400 0.076 0.000 0.769 262 E CB 2.827 32.539 29.700 0.020 0.000 1.185 262 E HN 0.621 nan 8.360 nan 0.000 0.415 263 P HA 0.110 nan 4.420 nan 0.000 0.268 263 P C -0.145 177.232 177.300 0.128 0.000 1.204 263 P CA 0.067 63.223 63.100 0.094 0.000 0.768 263 P CB 0.779 32.521 31.700 0.070 0.000 0.842 264 G N 1.158 110.058 108.800 0.167 0.000 2.462 264 G HA2 0.696 4.656 3.960 0.001 0.000 0.319 264 G HA3 0.696 4.656 3.960 0.001 0.000 0.319 264 G C -1.342 173.712 174.900 0.257 0.000 1.171 264 G CA -0.454 44.782 45.100 0.228 0.000 0.920 264 G HN 0.643 nan 8.290 nan 0.000 0.499 265 A N 0.165 123.188 122.820 0.338 0.000 2.594 265 A HA 0.661 4.982 4.320 0.001 0.000 0.296 265 A C -0.759 177.048 177.584 0.371 0.000 1.061 265 A CA -0.607 51.638 52.037 0.346 0.000 0.689 265 A CB 1.622 20.880 19.000 0.429 0.000 1.280 265 A HN 0.996 nan 8.150 nan 0.000 0.406 266 Q N 0.838 120.780 119.800 0.236 0.000 2.306 266 Q HA 0.819 5.160 4.340 0.001 0.000 0.265 266 Q C -1.520 174.470 176.000 -0.018 0.000 1.022 266 Q CA -0.612 55.230 55.803 0.066 0.000 0.853 266 Q CB 1.586 30.329 28.738 0.008 0.000 1.327 266 Q HN 1.236 nan 8.270 nan 0.000 0.449 267 F N -0.269 119.589 119.950 -0.154 0.000 2.565 267 F HA 0.911 5.439 4.527 0.001 0.000 0.313 267 F C -1.461 174.188 175.800 -0.251 0.000 1.091 267 F CA -1.030 56.721 58.000 -0.414 0.000 0.915 267 F CB 1.466 39.923 39.000 -0.905 0.000 1.208 267 F HN 0.694 nan 8.300 nan 0.000 0.453 268 A N 2.396 125.190 122.820 -0.042 0.000 2.380 268 A HA 0.838 5.159 4.320 0.001 0.000 0.315 268 A C -1.610 176.197 177.584 0.372 0.000 1.101 268 A CA -1.015 51.084 52.037 0.102 0.000 0.771 268 A CB 1.825 20.799 19.000 -0.044 0.000 1.287 268 A HN 1.070 nan 8.150 nan 0.000 0.436 269 V N 1.753 122.010 119.914 0.573 0.000 2.715 269 V HA 0.519 4.640 4.120 0.001 0.000 0.310 269 V C -0.939 175.504 176.094 0.582 0.000 1.054 269 V CA -0.858 61.816 62.300 0.623 0.000 0.928 269 V CB 1.738 33.821 31.823 0.433 0.000 1.007 269 V HN 0.887 nan 8.190 nan 0.000 0.437 270 W N 7.058 128.373 121.300 0.025 0.000 2.358 270 W HA 0.258 4.919 4.660 0.002 0.000 0.307 270 W C -1.161 175.156 176.519 -0.337 0.000 1.203 270 W CA -0.816 56.209 57.345 -0.533 0.000 1.279 270 W CB 1.073 30.154 29.460 -0.632 0.000 1.264 270 W HN 0.780 nan 8.180 nan 0.000 0.474 271 W N 11.730 132.164 121.300 -1.443 0.000 2.316 271 W HA 0.273 4.933 4.660 0.001 0.000 0.339 271 W C -1.771 173.807 176.519 -1.568 0.000 1.002 271 W CA -3.240 53.224 57.345 -1.467 0.000 1.465 271 W CB 0.316 29.070 29.460 -1.177 0.000 1.300 271 W HN 0.272 nan 8.180 nan 0.000 0.378 272 P HA -0.243 nan 4.420 nan 0.000 0.216 272 P C 1.238 178.043 177.300 -0.824 0.000 1.150 272 P CA 1.981 64.558 63.100 -0.871 0.000 0.837 272 P CB 0.421 31.922 31.700 -0.331 0.000 0.786 273 E N -0.025 119.612 120.200 -0.937 0.000 1.996 273 E HA -0.116 4.235 4.350 0.001 0.000 0.197 273 E C 2.374 178.185 176.600 -1.315 0.000 1.002 273 E CA 1.794 57.650 56.400 -0.908 0.000 0.840 273 E CB -1.465 27.892 29.700 -0.572 0.000 0.786 273 E HN 0.238 nan 8.360 nan 0.000 0.469 274 G N 0.065 107.250 108.800 -2.692 0.000 2.535 274 G HA2 -0.053 3.907 3.960 0.001 0.000 0.218 274 G HA3 -0.053 3.907 3.960 0.001 0.000 0.218 274 G C 1.105 175.270 174.900 -1.226 0.000 1.122 274 G CA 0.813 44.519 45.100 -2.323 0.000 0.769 274 G HN 0.500 nan 8.290 nan 0.000 0.549 275 G N -0.225 107.841 108.800 -1.223 0.000 2.221 275 G HA2 -0.252 3.709 3.960 0.001 0.000 0.265 275 G HA3 -0.252 3.709 3.960 0.001 0.000 0.265 275 G C 0.202 174.822 174.900 -0.467 0.000 1.041 275 G CA 0.879 45.522 45.100 -0.762 0.000 0.807 275 G HN 1.028 nan 8.290 nan 0.000 0.502 276 K N -1.692 118.392 120.400 -0.526 0.000 2.480 276 K HA 0.630 4.951 4.320 0.001 0.000 0.258 276 K C -0.686 175.968 176.600 0.090 0.000 0.990 276 K CA -1.630 54.657 56.287 0.000 0.000 0.857 276 K CB 1.502 34.085 32.500 0.139 0.000 1.384 276 K HN 0.058 nan 8.250 nan 0.000 0.446 277 W N 2.011 123.529 121.300 0.362 0.000 2.315 277 W HA 0.374 5.035 4.660 0.001 0.000 0.316 277 W C -0.517 176.089 176.519 0.145 0.000 1.211 277 W CA -0.793 56.742 57.345 0.318 0.000 1.201 277 W CB 1.029 30.647 29.460 0.263 0.000 1.184 277 W HN 0.253 nan 8.180 nan 0.000 0.544 278 L N 4.018 125.507 121.223 0.443 0.000 2.325 278 L HA 0.336 4.677 4.340 0.001 0.000 0.281 278 L C -0.049 176.920 176.870 0.164 0.000 1.004 278 L CA -1.199 53.764 54.840 0.205 0.000 0.823 278 L CB 1.145 43.244 42.059 0.067 0.000 1.236 278 L HN 0.247 nan 8.230 nan 0.000 0.415 279 E N 3.355 123.596 120.200 0.068 0.000 2.104 279 E HA 0.084 4.435 4.350 0.001 0.000 0.278 279 E C 0.296 176.846 176.600 -0.084 0.000 1.127 279 E CA -0.179 56.201 56.400 -0.034 0.000 0.897 279 E CB 1.698 31.368 29.700 -0.051 0.000 1.043 279 E HN 0.463 nan 8.360 nan 0.000 0.410 280 L N 2.097 123.224 121.223 -0.160 0.000 2.221 280 L HA 0.233 4.574 4.340 0.001 0.000 0.202 280 L C 1.163 177.830 176.870 -0.338 0.000 1.074 280 L CA 1.225 55.975 54.840 -0.149 0.000 0.795 280 L CB -0.425 41.723 42.059 0.148 0.000 0.960 280 L HN 0.629 nan 8.230 nan 0.000 0.458 281 G N -2.517 105.714 108.800 -0.949 0.000 2.428 281 G HA2 0.500 4.460 3.960 0.001 0.000 0.305 281 G HA3 0.500 4.460 3.960 0.001 0.000 0.305 281 G C -1.194 173.224 174.900 -0.803 0.000 1.260 281 G CA -0.040 44.678 45.100 -0.638 0.000 0.853 281 G HN 0.289 nan 8.290 nan 0.000 0.480 282 G N -1.483 107.206 108.800 -0.186 0.000 2.569 282 G HA2 1.023 4.984 3.960 0.001 0.000 0.300 282 G HA3 1.023 4.984 3.960 0.001 0.000 0.300 282 G C -0.553 174.492 174.900 0.241 0.000 1.269 282 G CA 0.385 45.504 45.100 0.030 0.000 0.959 282 G HN 1.947 nan 8.290 nan 0.000 0.478 283 A N -1.256 121.716 122.820 0.252 0.000 2.536 283 A HA 1.048 5.369 4.320 0.001 0.000 0.293 283 A C -0.137 177.569 177.584 0.204 0.000 1.119 283 A CA 0.163 52.393 52.037 0.322 0.000 0.654 283 A CB 1.362 20.723 19.000 0.603 0.000 1.291 283 A HN 2.486 nan 8.150 nan 0.000 0.439 284 G N -1.115 107.810 108.800 0.209 0.000 2.320 284 G HA2 0.564 4.525 3.960 0.001 0.000 0.296 284 G HA3 0.564 4.525 3.960 0.001 0.000 0.296 284 G C -1.555 173.458 174.900 0.189 0.000 1.306 284 G CA -0.752 44.446 45.100 0.163 0.000 0.836 284 G HN 0.711 nan 8.290 nan 0.000 0.517 285 M N 1.461 121.151 119.600 0.152 0.000 2.108 285 M HA 0.353 4.834 4.480 0.001 0.000 0.354 285 M C 0.733 177.100 176.300 0.111 0.000 1.229 285 M CA -0.846 54.556 55.300 0.169 0.000 1.081 285 M CB 0.770 33.453 32.600 0.138 0.000 1.606 285 M HN 0.323 nan 8.290 nan 0.000 0.467 286 V N 3.842 123.801 119.914 0.075 0.000 2.726 286 V HA -0.176 3.945 4.120 0.001 0.000 0.304 286 V C 0.702 176.763 176.094 -0.056 0.000 1.115 286 V CA 0.522 62.768 62.300 -0.090 0.000 1.264 286 V CB -0.772 30.794 31.823 -0.428 0.000 0.867 286 V HN 0.748 nan 8.190 nan 0.000 0.498 287 H N 7.734 126.744 119.070 -0.100 0.000 2.764 287 H HA 0.145 4.701 4.556 0.001 0.000 0.341 287 H C -1.482 173.840 175.328 -0.010 0.000 1.072 287 H CA -1.248 54.796 56.048 -0.006 0.000 1.444 287 H CB 1.338 31.127 29.762 0.045 0.000 1.458 287 H HN 0.416 nan 8.280 nan 0.000 0.572 288 P HA -0.248 nan 4.420 nan 0.000 0.216 288 P C 1.019 178.536 177.300 0.362 0.000 1.154 288 P CA 1.680 64.968 63.100 0.314 0.000 0.865 288 P CB 0.232 32.044 31.700 0.186 0.000 0.789 289 K N -0.669 120.030 120.400 0.498 0.000 2.281 289 K HA -0.064 4.257 4.320 0.001 0.000 0.203 289 K C 1.859 178.534 176.600 0.126 0.000 1.046 289 K CA 1.065 57.496 56.287 0.240 0.000 0.938 289 K CB -0.737 31.810 32.500 0.079 0.000 0.737 289 K HN 0.151 nan 8.250 nan 0.000 0.458 290 V N 0.457 120.416 119.914 0.075 0.000 2.488 290 V HA -0.160 3.961 4.120 0.001 0.000 0.246 290 V C 1.980 178.057 176.094 -0.028 0.000 1.046 290 V CA 1.262 63.526 62.300 -0.060 0.000 1.053 290 V CB -0.514 31.195 31.823 -0.191 0.000 0.679 290 V HN 0.055 nan 8.190 nan 0.000 0.458 291 F N 0.698 120.694 119.950 0.077 0.000 2.134 291 F HA -0.166 4.362 4.527 0.001 0.000 0.299 291 F C 2.564 178.420 175.800 0.094 0.000 1.097 291 F CA 1.522 59.560 58.000 0.064 0.000 1.264 291 F CB -0.890 38.189 39.000 0.132 0.000 1.001 291 F HN 0.128 nan 8.300 nan 0.000 0.479 292 Q N -0.102 119.882 119.800 0.307 0.000 2.045 292 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 292 Q C 2.480 178.595 176.000 0.191 0.000 0.991 292 Q CA 2.280 58.217 55.803 0.224 0.000 0.851 292 Q CB -0.624 28.227 28.738 0.189 0.000 0.911 292 Q HN 0.373 nan 8.270 nan 0.000 0.418 293 A N -0.291 122.623 122.820 0.157 0.000 1.892 293 A HA -0.221 4.100 4.320 0.001 0.000 0.218 293 A C 2.289 179.990 177.584 0.195 0.000 1.188 293 A CA 1.854 53.985 52.037 0.157 0.000 0.631 293 A CB -1.047 18.000 19.000 0.078 0.000 0.822 293 A HN 0.262 nan 8.150 nan 0.000 0.447 294 V N 0.593 120.593 119.914 0.144 0.000 2.233 294 V HA -0.295 3.826 4.120 0.001 0.000 0.247 294 V C 2.293 178.529 176.094 0.238 0.000 1.050 294 V CA 2.432 64.818 62.300 0.143 0.000 1.010 294 V CB -0.897 30.910 31.823 -0.027 0.000 0.637 294 V HN 0.518 nan 8.190 nan 0.000 0.444 295 D N 0.173 120.722 120.400 0.248 0.000 2.117 295 D HA -0.136 4.505 4.640 0.001 0.000 0.197 295 D C 2.245 178.666 176.300 0.202 0.000 0.987 295 D CA 1.706 55.852 54.000 0.244 0.000 0.829 295 D CB -0.425 40.512 40.800 0.228 0.000 0.961 295 D HN 0.428 nan 8.370 nan 0.000 0.460 296 A N 0.164 123.103 122.820 0.199 0.000 1.917 296 A HA -0.252 4.069 4.320 0.001 0.000 0.219 296 A C 2.203 179.903 177.584 0.192 0.000 1.182 296 A CA 1.478 53.618 52.037 0.171 0.000 0.633 296 A CB -1.085 18.019 19.000 0.173 0.000 0.819 296 A HN 0.373 nan 8.150 nan 0.000 0.448 297 Y N -0.065 120.313 120.300 0.130 0.000 2.373 297 Y HA -0.044 4.507 4.550 0.001 0.000 0.293 297 Y C 2.469 178.433 175.900 0.106 0.000 1.129 297 Y CA 1.456 59.632 58.100 0.127 0.000 1.226 297 Y CB -0.148 38.452 38.460 0.233 0.000 1.000 297 Y HN 0.251 nan 8.280 nan 0.000 0.549 298 R N 0.146 120.776 120.500 0.216 0.000 2.066 298 R HA -0.172 4.169 4.340 0.001 0.000 0.232 298 R C 2.253 178.565 176.300 0.020 0.000 1.131 298 R CA 1.716 57.889 56.100 0.122 0.000 0.955 298 R CB -0.239 30.168 30.300 0.178 0.000 0.851 298 R HN 0.555 nan 8.270 nan 0.000 0.432 299 E N 0.703 120.926 120.200 0.037 0.000 2.106 299 E HA -0.248 4.103 4.350 0.001 0.000 0.192 299 E C 1.945 178.517 176.600 -0.048 0.000 0.984 299 E CA 1.280 57.683 56.400 0.006 0.000 0.806 299 E CB -0.156 29.562 29.700 0.029 0.000 0.750 299 E HN 0.117 nan 8.360 nan 0.000 0.458 300 R N 0.608 121.056 120.500 -0.086 0.000 2.127 300 R HA -0.047 4.294 4.340 0.001 0.000 0.238 300 R C 1.830 178.011 176.300 -0.198 0.000 1.134 300 R CA 1.540 57.548 56.100 -0.153 0.000 0.975 300 R CB -0.282 29.880 30.300 -0.231 0.000 0.865 300 R HN 0.364 nan 8.270 nan 0.000 0.447 301 L N -0.711 120.375 121.223 -0.230 0.000 2.592 301 L HA 0.266 4.606 4.340 0.001 0.000 0.227 301 L C 1.121 177.933 176.870 -0.096 0.000 1.127 301 L CA 0.510 55.237 54.840 -0.188 0.000 0.884 301 L CB 0.331 42.267 42.059 -0.205 0.000 1.065 301 L HN 0.698 nan 8.230 nan 0.000 0.457 302 G N -0.441 108.316 108.800 -0.071 0.000 2.195 302 G HA2 -0.227 3.734 3.960 0.001 0.000 0.246 302 G HA3 -0.227 3.734 3.960 0.001 0.000 0.246 302 G C 0.130 175.016 174.900 -0.024 0.000 0.984 302 G CA -0.365 44.710 45.100 -0.042 0.000 0.633 302 G HN 0.071 nan 8.290 nan 0.000 0.525 303 L N 2.139 123.352 121.223 -0.016 0.000 2.418 303 L HA 0.510 4.851 4.340 0.001 0.000 0.265 303 L C -1.290 175.592 176.870 0.021 0.000 1.143 303 L CA -2.273 52.570 54.840 0.004 0.000 0.809 303 L CB 0.047 42.118 42.059 0.020 0.000 1.124 303 L HN 0.029 nan 8.230 nan 0.000 0.456 304 P HA 0.276 nan 4.420 nan 0.000 0.276 304 P C -2.709 174.621 177.300 0.049 0.000 1.244 304 P CA -1.650 61.464 63.100 0.024 0.000 0.801 304 P CB -0.159 31.545 31.700 0.007 0.000 1.006 305 P HA 0.146 nan 4.420 nan 0.000 0.276 305 P C -0.306 177.018 177.300 0.040 0.000 1.230 305 P CA -0.036 63.117 63.100 0.088 0.000 0.776 305 P CB 0.746 32.493 31.700 0.079 0.000 0.888 306 A N 2.359 125.212 122.820 0.054 0.000 2.312 306 A HA 0.164 4.485 4.320 0.001 0.000 0.215 306 A C 0.596 177.890 177.584 -0.484 0.000 1.256 306 A CA 0.115 52.028 52.037 -0.206 0.000 0.966 306 A CB -0.227 18.605 19.000 -0.281 0.000 1.053 306 A HN 0.461 nan 8.150 nan 0.000 0.510 307 Y N 0.137 120.427 120.300 -0.016 0.000 2.607 307 Y HA 0.394 4.945 4.550 0.001 0.000 0.266 307 Y C 0.806 176.554 175.900 -0.254 0.000 1.178 307 Y CA -0.507 57.492 58.100 -0.169 0.000 1.226 307 Y CB -0.010 38.396 38.460 -0.089 0.000 1.144 307 Y HN 0.129 nan 8.280 nan 0.000 0.528 308 R N 0.264 120.729 120.500 -0.059 0.000 2.438 308 R HA 0.399 4.740 4.340 0.001 0.000 0.287 308 R C 1.250 177.484 176.300 -0.109 0.000 1.077 308 R CA 0.971 57.042 56.100 -0.049 0.000 1.034 308 R CB 0.232 30.525 30.300 -0.011 0.000 0.993 308 R HN 0.510 nan 8.270 nan 0.000 0.459 309 G N 2.128 110.869 108.800 -0.099 0.000 2.166 309 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 309 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 309 G C -0.065 174.752 174.900 -0.138 0.000 0.986 309 G CA 0.544 45.586 45.100 -0.096 0.000 0.683 309 G HN 0.671 nan 8.290 nan 0.000 0.527 310 V N -3.651 116.119 119.914 -0.240 0.000 3.019 310 V HA 1.006 5.127 4.120 0.001 0.000 0.317 310 V C 0.272 176.205 176.094 -0.268 0.000 1.094 310 V CA 0.005 62.158 62.300 -0.246 0.000 1.000 310 V CB 1.954 33.593 31.823 -0.306 0.000 1.060 310 V HN 0.332 nan 8.190 nan 0.000 0.443 311 T N 0.455 114.941 114.554 -0.113 0.000 2.883 311 T HA 0.959 5.309 4.350 0.001 0.000 0.284 311 T C -0.059 174.742 174.700 0.169 0.000 1.041 311 T CA -0.129 62.013 62.100 0.070 0.000 1.007 311 T CB 1.647 70.573 68.868 0.096 0.000 1.220 311 T HN 1.661 nan 8.240 nan 0.000 0.552 312 G N 0.462 109.426 108.800 0.274 0.000 2.411 312 G HA2 0.516 4.477 3.960 0.001 0.000 0.295 312 G HA3 0.516 4.477 3.960 0.001 0.000 0.295 312 G C -2.022 172.980 174.900 0.171 0.000 1.542 312 G CA -0.887 44.301 45.100 0.147 0.000 0.814 312 G HN 0.712 nan 8.290 nan 0.000 0.557 313 F N -0.501 119.496 119.950 0.078 0.000 2.603 313 F HA 0.979 5.507 4.527 0.001 0.000 0.317 313 F C -0.124 175.696 175.800 0.034 0.000 1.066 313 F CA -1.419 56.630 58.000 0.080 0.000 0.941 313 F CB 1.806 40.884 39.000 0.130 0.000 1.291 313 F HN 1.165 nan 8.300 nan 0.000 0.472 314 A N 1.986 125.009 122.820 0.337 0.000 2.594 314 A HA 0.941 5.262 4.320 0.001 0.000 0.291 314 A C -1.786 175.933 177.584 0.225 0.000 1.105 314 A CA -0.604 51.483 52.037 0.082 0.000 0.694 314 A CB 1.689 20.651 19.000 -0.063 0.000 1.291 314 A HN 1.474 nan 8.150 nan 0.000 0.410 315 F N -1.855 118.202 119.950 0.178 0.000 2.741 315 F HA 0.888 5.416 4.527 0.001 0.000 0.313 315 F C -0.193 175.679 175.800 0.119 0.000 1.153 315 F CA -0.780 57.334 58.000 0.190 0.000 0.931 315 F CB 1.109 40.271 39.000 0.270 0.000 1.335 315 F HN 1.248 nan 8.300 nan 0.000 0.460 316 G N 1.705 110.827 108.800 0.537 0.000 2.766 316 G HA2 0.620 4.581 3.960 0.001 0.000 0.297 316 G HA3 0.620 4.581 3.960 0.001 0.000 0.297 316 G C -2.164 172.961 174.900 0.375 0.000 1.431 316 G CA -0.847 44.465 45.100 0.353 0.000 1.042 316 G HN 1.285 nan 8.290 nan 0.000 0.542 317 L N 0.405 121.825 121.223 0.327 0.000 2.350 317 L HA 0.972 5.312 4.340 0.001 0.000 0.260 317 L C 0.159 177.141 176.870 0.187 0.000 1.015 317 L CA -1.080 53.903 54.840 0.239 0.000 0.821 317 L CB 1.829 44.062 42.059 0.289 0.000 1.370 317 L HN 0.742 nan 8.230 nan 0.000 0.416 318 G N 0.760 109.645 108.800 0.142 0.000 2.358 318 G HA2 0.425 4.385 3.960 0.001 0.000 0.273 318 G HA3 0.425 4.385 3.960 0.001 0.000 0.273 318 G C 0.641 175.593 174.900 0.087 0.000 1.215 318 G CA -0.344 44.843 45.100 0.143 0.000 0.910 318 G HN 0.530 nan 8.290 nan 0.000 0.467 319 V N 2.759 122.725 119.914 0.087 0.000 2.407 319 V HA -0.087 4.034 4.120 0.001 0.000 0.245 319 V C 2.616 178.651 176.094 -0.097 0.000 1.041 319 V CA 1.826 64.121 62.300 -0.009 0.000 1.040 319 V CB -0.402 31.402 31.823 -0.032 0.000 0.671 319 V HN 0.709 nan 8.190 nan 0.000 0.455 320 E N 0.031 120.164 120.200 -0.111 0.000 2.051 320 E HA -0.162 4.189 4.350 0.001 0.000 0.192 320 E C 2.446 179.039 176.600 -0.013 0.000 0.991 320 E CA 0.910 57.179 56.400 -0.219 0.000 0.799 320 E CB -0.229 29.372 29.700 -0.165 0.000 0.748 320 E HN 0.295 nan 8.360 nan 0.000 0.449 321 R N 0.071 120.563 120.500 -0.012 0.000 2.117 321 R HA -0.167 4.174 4.340 0.001 0.000 0.243 321 R C 2.324 178.605 176.300 -0.032 0.000 1.143 321 R CA 0.942 57.029 56.100 -0.022 0.000 0.968 321 R CB -0.672 29.599 30.300 -0.049 0.000 0.863 321 R HN 0.233 nan 8.270 nan 0.000 0.444 322 L N 0.090 121.284 121.223 -0.048 0.000 2.168 322 L HA 0.150 4.491 4.340 0.001 0.000 0.203 322 L C 2.231 179.004 176.870 -0.162 0.000 1.078 322 L CA 1.548 56.336 54.840 -0.087 0.000 0.780 322 L CB -0.565 41.452 42.059 -0.070 0.000 0.939 322 L HN 0.081 nan 8.230 nan 0.000 0.451 323 A N -0.210 122.513 122.820 -0.162 0.000 1.908 323 A HA -0.260 4.061 4.320 0.001 0.000 0.218 323 A C 2.281 179.827 177.584 -0.063 0.000 1.181 323 A CA 2.326 54.215 52.037 -0.247 0.000 0.627 323 A CB -0.618 18.332 19.000 -0.083 0.000 0.818 323 A HN 0.526 nan 8.150 nan 0.000 0.445 324 M N -1.253 118.431 119.600 0.139 0.000 2.065 324 M HA -0.159 4.322 4.480 0.001 0.000 0.259 324 M C 2.340 178.650 176.300 0.016 0.000 1.069 324 M CA 1.875 57.274 55.300 0.165 0.000 1.110 324 M CB -0.479 32.226 32.600 0.174 0.000 1.328 324 M HN 0.511 nan 8.290 nan 0.000 0.405 325 L N -0.246 120.920 121.223 -0.095 0.000 2.046 325 L HA -0.226 4.115 4.340 0.001 0.000 0.208 325 L C 2.675 179.404 176.870 -0.235 0.000 1.077 325 L CA 1.480 56.179 54.840 -0.235 0.000 0.747 325 L CB -0.261 41.589 42.059 -0.348 0.000 0.896 325 L HN 0.199 nan 8.230 nan 0.000 0.432 326 R N -1.078 119.288 120.500 -0.223 0.000 2.070 326 R HA -0.192 4.149 4.340 0.001 0.000 0.227 326 R C 1.830 178.122 176.300 -0.014 0.000 1.147 326 R CA 1.839 57.810 56.100 -0.214 0.000 0.924 326 R CB -0.479 29.530 30.300 -0.485 0.000 0.827 326 R HN 0.287 nan 8.270 nan 0.000 0.431 327 Y N 0.654 121.005 120.300 0.086 0.000 2.519 327 Y HA 0.264 4.815 4.550 0.002 0.000 0.311 327 Y C 1.095 177.063 175.900 0.113 0.000 1.207 327 Y CA 0.178 58.366 58.100 0.147 0.000 1.289 327 Y CB -0.623 38.039 38.460 0.337 0.000 1.059 327 Y HN 0.507 nan 8.280 nan 0.000 0.507 328 G N 1.026 109.933 108.800 0.179 0.000 2.323 328 G HA2 -0.314 3.647 3.960 0.001 0.000 0.292 328 G HA3 -0.314 3.647 3.960 0.001 0.000 0.292 328 G C -0.155 174.817 174.900 0.120 0.000 1.040 328 G CA 0.100 45.268 45.100 0.114 0.000 0.942 328 G HN 0.346 nan 8.290 nan 0.000 0.506 329 I N 0.333 120.996 120.570 0.155 0.000 2.440 329 I HA 0.421 4.592 4.170 0.001 0.000 0.294 329 I C -0.367 175.810 176.117 0.100 0.000 0.995 329 I CA -2.315 59.066 61.300 0.135 0.000 1.306 329 I CB 1.664 39.746 38.000 0.137 0.000 1.407 329 I HN 0.037 nan 8.210 nan 0.000 0.501 330 P HA 0.109 nan 4.420 nan 0.000 0.223 330 P C -0.266 177.112 177.300 0.131 0.000 1.148 330 P CA 0.528 63.698 63.100 0.118 0.000 0.870 330 P CB 0.460 32.236 31.700 0.126 0.000 0.859 331 D N -0.087 120.448 120.400 0.225 0.000 2.349 331 D HA 0.174 4.814 4.640 0.001 0.000 0.232 331 D C 0.952 177.290 176.300 0.063 0.000 1.071 331 D CA -0.596 53.472 54.000 0.114 0.000 0.832 331 D CB 0.773 41.531 40.800 -0.069 0.000 1.086 331 D HN -0.152 nan 8.370 nan 0.000 0.504 332 I N 3.507 124.129 120.570 0.086 0.000 2.530 332 I HA -0.227 3.944 4.170 0.001 0.000 0.257 332 I C 1.581 177.832 176.117 0.223 0.000 1.179 332 I CA 1.049 62.484 61.300 0.226 0.000 1.440 332 I CB 0.265 38.390 38.000 0.209 0.000 1.087 332 I HN 0.283 nan 8.210 nan 0.000 0.440 333 R N -0.791 119.742 120.500 0.054 0.000 2.235 333 R HA -0.136 4.205 4.340 0.001 0.000 0.213 333 R C 1.853 178.117 176.300 -0.060 0.000 1.059 333 R CA 0.939 57.054 56.100 0.026 0.000 0.997 333 R CB -0.451 29.802 30.300 -0.079 0.000 0.884 333 R HN 0.351 nan 8.270 nan 0.000 0.462 334 Y N -0.353 119.773 120.300 -0.290 0.000 2.256 334 Y HA -0.198 4.353 4.550 0.001 0.000 0.288 334 Y C 1.561 177.047 175.900 -0.689 0.000 1.155 334 Y CA 1.063 58.760 58.100 -0.671 0.000 1.203 334 Y CB -0.265 37.581 38.460 -1.023 0.000 0.980 334 Y HN -0.051 nan 8.280 nan 0.000 0.530 335 F N -1.836 118.093 119.950 -0.035 0.000 2.095 335 F HA -0.233 4.294 4.527 0.001 0.000 0.298 335 F C 1.896 177.715 175.800 0.030 0.000 1.104 335 F CA 1.402 59.432 58.000 0.050 0.000 1.232 335 F CB -1.124 37.885 39.000 0.014 0.000 0.987 335 F HN -0.079 nan 8.300 nan 0.000 0.475 336 F N -0.035 120.118 119.950 0.338 0.000 2.797 336 F HA 0.269 4.797 4.527 0.001 0.000 0.302 336 F C 1.565 177.449 175.800 0.139 0.000 1.130 336 F CA -0.312 57.823 58.000 0.225 0.000 1.387 336 F CB -0.702 38.400 39.000 0.170 0.000 1.107 336 F HN -0.192 nan 8.300 nan 0.000 0.577 337 G N -0.031 108.898 108.800 0.214 0.000 2.663 337 G HA2 0.357 4.318 3.960 0.001 0.000 0.320 337 G HA3 0.357 4.318 3.960 0.001 0.000 0.320 337 G C 1.077 176.071 174.900 0.156 0.000 0.937 337 G CA -0.376 44.798 45.100 0.124 0.000 1.332 337 G HN 0.319 nan 8.290 nan 0.000 0.461 338 G N 1.689 110.602 108.800 0.188 0.000 3.318 338 G HA2 -0.033 3.928 3.960 0.001 0.000 0.212 338 G HA3 -0.033 3.928 3.960 0.001 0.000 0.212 338 G C 0.820 175.826 174.900 0.177 0.000 1.227 338 G CA -0.343 44.875 45.100 0.196 0.000 1.438 338 G HN 0.682 nan 8.290 nan 0.000 0.525 339 R N 0.268 120.883 120.500 0.191 0.000 2.298 339 R HA 0.283 4.624 4.340 0.001 0.000 0.310 339 R C 1.336 177.773 176.300 0.227 0.000 1.068 339 R CA -0.615 55.598 56.100 0.188 0.000 0.957 339 R CB 0.311 30.725 30.300 0.190 0.000 1.003 339 R HN 0.047 nan 8.270 nan 0.000 0.454 340 L N 3.154 124.475 121.223 0.162 0.000 2.017 340 L HA -0.157 4.183 4.340 0.001 0.000 0.208 340 L C 1.542 178.486 176.870 0.124 0.000 1.073 340 L CA 1.565 56.486 54.840 0.134 0.000 0.745 340 L CB -0.683 41.436 42.059 0.099 0.000 0.894 340 L HN 0.685 nan 8.230 nan 0.000 0.432 341 K N -0.452 120.020 120.400 0.120 0.000 2.228 341 K HA -0.226 4.095 4.320 0.001 0.000 0.205 341 K C 1.753 178.413 176.600 0.099 0.000 1.045 341 K CA 1.311 57.651 56.287 0.088 0.000 0.931 341 K CB -0.692 31.861 32.500 0.089 0.000 0.727 341 K HN 0.261 nan 8.250 nan 0.000 0.458 342 F N 0.084 120.042 119.950 0.014 0.000 2.164 342 F HA 0.067 4.595 4.527 0.001 0.000 0.287 342 F C 1.695 177.557 175.800 0.102 0.000 1.086 342 F CA 0.705 58.704 58.000 -0.002 0.000 1.249 342 F CB -0.314 38.678 39.000 -0.014 0.000 1.059 342 F HN -0.142 nan 8.300 nan 0.000 0.490 343 L N 0.517 121.782 121.223 0.069 0.000 2.021 343 L HA -0.279 4.062 4.340 0.001 0.000 0.215 343 L C 2.319 179.180 176.870 -0.014 0.000 1.074 343 L CA 2.160 56.980 54.840 -0.033 0.000 0.760 343 L CB -0.889 41.226 42.059 0.093 0.000 0.889 343 L HN 0.237 nan 8.230 nan 0.000 0.433 344 E N -0.601 119.590 120.200 -0.015 0.000 2.265 344 E HA -0.239 4.111 4.350 0.001 0.000 0.196 344 E C 2.121 178.642 176.600 -0.131 0.000 0.996 344 E CA 0.565 56.942 56.400 -0.039 0.000 0.832 344 E CB -0.049 29.638 29.700 -0.021 0.000 0.756 344 E HN 0.450 nan 8.360 nan 0.000 0.491 345 Q N -0.685 118.962 119.800 -0.256 0.000 2.443 345 Q HA -0.144 4.197 4.340 0.001 0.000 0.213 345 Q C 0.485 176.008 176.000 -0.795 0.000 0.982 345 Q CA 0.891 56.366 55.803 -0.547 0.000 0.894 345 Q CB 0.115 28.391 28.738 -0.769 0.000 0.947 345 Q HN 0.369 nan 8.270 nan 0.000 0.480 346 F N -1.292 118.452 119.950 -0.343 0.000 2.654 346 F HA 0.195 4.723 4.527 0.001 0.000 0.303 346 F C 1.562 177.214 175.800 -0.246 0.000 1.099 346 F CA -0.359 57.436 58.000 -0.341 0.000 1.270 346 F CB 0.296 39.038 39.000 -0.431 0.000 1.024 346 F HN -0.192 nan 8.300 nan 0.000 0.548 347 K N 1.328 121.689 120.400 -0.065 0.000 2.001 347 K HA -0.146 4.175 4.320 0.001 0.000 0.223 347 K C 2.093 178.658 176.600 -0.057 0.000 1.055 347 K CA 1.817 58.075 56.287 -0.048 0.000 0.965 347 K CB -0.899 31.570 32.500 -0.053 0.000 0.730 347 K HN 0.312 nan 8.250 nan 0.000 0.449 348 G N -0.628 108.122 108.800 -0.083 0.000 3.379 348 G HA2 0.050 4.011 3.960 0.001 0.000 0.253 348 G HA3 0.050 4.011 3.960 0.001 0.000 0.253 348 G C 0.751 175.598 174.900 -0.087 0.000 1.262 348 G CA -0.167 44.889 45.100 -0.074 0.000 0.959 348 G HN 0.150 nan 8.290 nan 0.000 0.524 349 V N -0.287 119.564 119.914 -0.105 0.000 2.982 349 V HA 0.016 4.137 4.120 0.001 0.000 0.265 349 V C 0.851 176.898 176.094 -0.079 0.000 1.122 349 V CA 1.246 63.468 62.300 -0.131 0.000 1.143 349 V CB -0.540 31.150 31.823 -0.221 0.000 0.726 349 V HN 0.284 nan 8.190 nan 0.000 0.507 350 L N 0.000 121.190 121.223 -0.055 0.000 2.949 350 L HA 0.000 4.341 4.340 0.001 0.000 0.249 350 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 350 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502