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 1pk8_1_A DATA FIRST_RESID 112 DATA SEQUENCE AARVLLVIDE PHTDWAKYFK GKKIHGEIDI KVEQAEFSDL NLVAHANGGF DATA SEQUENCE SVDMEVLRNG VKVVRSLKPD FVLIRQHAFS MARNGDYRSL VIGLQYAGIP DATA SEQUENCE SVNSLHSVYN FCDKPWVFAQ MVRLHKKLGT EEFPLIDQTF YPNHKEMLSS DATA SEQUENCE TTYPVVVKMG HAHSGMGKVK VDNQHDFQDI ASVVALTKTY ATAEPFIDAK DATA SEQUENCE YDVRVQKIGQ NYKAYMRTSV SGNWKTNTGS AMLEQIAMSD RYKLWVDTCS DATA SEQUENCE EIFGGLDICA VEALHGKDGR DHIIEVVGSS MPLIGDHQDE DKQLIVELVV DATA SEQUENCE NKMTQA 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 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.598 177.584 0.023 0.000 1.274 112 A CA 0.000 52.049 52.037 0.019 0.000 0.836 112 A CB 0.000 19.011 19.000 0.018 0.000 0.831 113 A N 2.749 125.580 122.820 0.018 0.000 2.462 113 A HA 0.591 4.912 4.320 0.001 0.000 0.243 113 A C 0.439 178.032 177.584 0.015 0.000 1.076 113 A CA -0.151 51.896 52.037 0.016 0.000 0.773 113 A CB 0.131 19.137 19.000 0.011 0.000 1.010 113 A HN 0.708 nan 8.150 nan 0.000 0.493 114 R N 1.525 122.032 120.500 0.012 0.000 2.340 114 R HA 0.315 4.656 4.340 0.001 0.000 0.300 114 R C -0.813 175.485 176.300 -0.004 0.000 1.069 114 R CA -0.315 55.794 56.100 0.015 0.000 0.984 114 R CB 0.986 31.292 30.300 0.009 0.000 1.003 114 R HN 0.462 nan 8.270 nan 0.000 0.459 115 V N 5.249 125.170 119.914 0.012 0.000 2.432 115 V HA 0.196 4.317 4.120 0.001 0.000 0.275 115 V C -0.030 176.062 176.094 -0.003 0.000 1.043 115 V CA -0.703 61.595 62.300 -0.004 0.000 0.925 115 V CB 1.226 33.054 31.823 0.009 0.000 0.985 115 V HN 0.468 nan 8.190 nan 0.000 0.466 116 L N 6.861 128.039 121.223 -0.074 0.000 2.298 116 L HA 0.637 4.977 4.340 0.001 0.000 0.284 116 L C -0.785 176.014 176.870 -0.117 0.000 1.013 116 L CA -0.355 54.419 54.840 -0.109 0.000 0.824 116 L CB 1.407 43.266 42.059 -0.333 0.000 1.221 116 L HN 0.621 nan 8.230 nan 0.000 0.418 117 L N 6.610 127.796 121.223 -0.062 0.000 2.276 117 L HA 0.614 4.954 4.340 0.001 0.000 0.286 117 L C -1.000 175.783 176.870 -0.145 0.000 1.061 117 L CA 0.013 54.803 54.840 -0.083 0.000 0.807 117 L CB 1.424 43.457 42.059 -0.044 0.000 1.177 117 L HN 0.437 nan 8.230 nan 0.000 0.429 118 V N 7.053 126.857 119.914 -0.184 0.000 2.384 118 V HA 0.399 4.519 4.120 0.001 0.000 0.287 118 V C 0.229 176.172 176.094 -0.252 0.000 1.020 118 V CA -0.461 61.670 62.300 -0.283 0.000 0.850 118 V CB 1.413 32.992 31.823 -0.407 0.000 0.987 118 V HN 0.606 nan 8.190 nan 0.000 0.436 119 I N 4.947 125.323 120.570 -0.323 0.000 2.287 119 I HA 0.489 4.660 4.170 0.001 0.000 0.290 119 I C -0.393 175.520 176.117 -0.339 0.000 1.069 119 I CA 0.403 61.449 61.300 -0.424 0.000 1.237 119 I CB 0.669 38.214 38.000 -0.759 0.000 1.418 119 I HN 0.617 nan 8.210 nan 0.000 0.481 120 D N 4.756 125.041 120.400 -0.191 0.000 2.653 120 D HA 0.246 4.886 4.640 0.001 0.000 0.258 120 D C -0.735 175.570 176.300 0.010 0.000 1.252 120 D CA -0.531 53.438 54.000 -0.052 0.000 0.777 120 D CB 1.807 42.687 40.800 0.133 0.000 1.339 120 D HN 0.333 nan 8.370 nan 0.000 0.422 121 E N 0.711 120.937 120.200 0.043 0.000 2.392 121 E HA 0.171 4.522 4.350 0.001 0.000 0.256 121 E C -1.382 175.281 176.600 0.104 0.000 1.145 121 E CA -1.309 55.126 56.400 0.058 0.000 0.929 121 E CB 0.809 30.543 29.700 0.056 0.000 0.998 121 E HN 0.258 nan 8.360 nan 0.000 0.442 122 P HA -0.194 nan 4.420 nan 0.000 0.230 122 P C 1.026 178.377 177.300 0.085 0.000 1.158 122 P CA 1.173 64.323 63.100 0.084 0.000 0.769 122 P CB 0.125 31.856 31.700 0.052 0.000 0.807 123 H N 1.025 120.100 119.070 0.009 0.000 2.390 123 H HA -0.046 4.510 4.556 0.001 0.000 0.298 123 H C -0.260 175.040 175.328 -0.046 0.000 1.106 123 H CA 1.255 57.295 56.048 -0.014 0.000 1.297 123 H CB -0.258 29.495 29.762 -0.016 0.000 1.375 123 H HN 0.031 nan 8.280 nan 0.000 0.509 124 T N 1.393 116.010 114.554 0.106 0.000 2.771 124 T HA 0.104 4.455 4.350 0.001 0.000 0.281 124 T C -0.645 173.965 174.700 -0.150 0.000 0.982 124 T CA -0.637 61.397 62.100 -0.111 0.000 0.978 124 T CB 1.573 70.222 68.868 -0.363 0.000 0.930 124 T HN 0.205 nan 8.240 nan 0.000 0.447 125 D N 2.231 122.568 120.400 -0.106 0.000 2.524 125 D HA 0.205 4.846 4.640 0.001 0.000 0.222 125 D C 0.371 176.737 176.300 0.110 0.000 1.142 125 D CA -0.665 53.347 54.000 0.020 0.000 0.973 125 D CB 0.107 40.916 40.800 0.015 0.000 1.025 125 D HN 0.574 nan 8.370 nan 0.000 0.519 126 W N 3.009 124.451 121.300 0.237 0.000 2.350 126 W HA -0.137 4.523 4.660 0.000 0.000 0.289 126 W C 2.404 179.159 176.519 0.393 0.000 1.215 126 W CA 0.821 58.374 57.345 0.347 0.000 1.236 126 W CB -0.249 29.389 29.460 0.297 0.000 1.130 126 W HN 0.515 nan 8.180 nan 0.000 0.541 127 A N 0.870 123.945 122.820 0.424 0.000 1.892 127 A HA -0.327 3.994 4.320 0.001 0.000 0.218 127 A C 2.040 179.772 177.584 0.247 0.000 1.188 127 A CA 2.333 54.546 52.037 0.294 0.000 0.631 127 A CB -1.022 18.075 19.000 0.162 0.000 0.822 127 A HN 0.375 nan 8.150 nan 0.000 0.447 128 K N -1.670 118.818 120.400 0.147 0.000 2.063 128 K HA -0.211 4.110 4.320 0.001 0.000 0.208 128 K C 1.800 178.364 176.600 -0.059 0.000 1.048 128 K CA 1.934 58.212 56.287 -0.014 0.000 0.928 128 K CB -0.400 32.005 32.500 -0.159 0.000 0.713 128 K HN 0.528 nan 8.250 nan 0.000 0.442 129 Y N -0.628 119.692 120.300 0.033 0.000 2.352 129 Y HA -0.097 4.453 4.550 0.001 0.000 0.292 129 Y C 1.567 177.409 175.900 -0.097 0.000 1.136 129 Y CA 1.010 59.075 58.100 -0.059 0.000 1.227 129 Y CB 0.033 38.415 38.460 -0.131 0.000 0.991 129 Y HN 0.034 nan 8.280 nan 0.000 0.545 130 F N -0.006 120.085 119.950 0.235 0.000 2.727 130 F HA 0.140 4.668 4.527 0.001 0.000 0.302 130 F C 1.145 176.991 175.800 0.077 0.000 1.097 130 F CA -0.254 57.837 58.000 0.152 0.000 1.330 130 F CB -0.024 39.065 39.000 0.149 0.000 1.084 130 F HN -0.310 nan 8.300 nan 0.000 0.578 131 K N 0.508 121.022 120.400 0.191 0.000 2.491 131 K HA 0.159 4.480 4.320 0.001 0.000 0.279 131 K C 1.332 177.975 176.600 0.071 0.000 1.026 131 K CA 1.039 57.388 56.287 0.103 0.000 1.070 131 K CB 0.014 32.538 32.500 0.040 0.000 0.887 131 K HN 0.417 nan 8.250 nan 0.000 0.481 132 G N 3.069 111.909 108.800 0.066 0.000 2.196 132 G HA2 -0.251 3.710 3.960 0.001 0.000 0.268 132 G HA3 -0.251 3.710 3.960 0.001 0.000 0.268 132 G C -0.258 174.674 174.900 0.053 0.000 0.975 132 G CA 0.258 45.386 45.100 0.046 0.000 0.648 132 G HN 0.530 nan 8.290 nan 0.000 0.538 133 K N 0.857 121.308 120.400 0.086 0.000 2.234 133 K HA 0.497 4.818 4.320 0.001 0.000 0.282 133 K C 0.485 177.131 176.600 0.077 0.000 1.039 133 K CA 0.092 56.430 56.287 0.085 0.000 0.928 133 K CB 1.245 33.829 32.500 0.140 0.000 1.039 133 K HN 0.441 nan 8.250 nan 0.000 0.470 134 K N 2.277 122.705 120.400 0.047 0.000 2.328 134 K HA 0.507 4.828 4.320 0.001 0.000 0.246 134 K C -0.095 176.510 176.600 0.009 0.000 0.955 134 K CA -0.749 55.559 56.287 0.035 0.000 0.817 134 K CB 1.790 34.312 32.500 0.037 0.000 1.208 134 K HN 0.364 nan 8.250 nan 0.000 0.432 135 I N 2.710 123.276 120.570 -0.007 0.000 2.325 135 I HA 0.107 4.278 4.170 0.001 0.000 0.291 135 I C 0.108 176.221 176.117 -0.006 0.000 1.019 135 I CA 0.025 61.273 61.300 -0.086 0.000 1.302 135 I CB 0.228 38.166 38.000 -0.105 0.000 1.401 135 I HN 0.811 nan 8.210 nan 0.000 0.485 136 H N 4.225 123.302 119.070 0.011 0.000 3.211 136 H HA -0.215 4.342 4.556 0.000 0.000 0.240 136 H C 1.391 176.726 175.328 0.012 0.000 1.148 136 H CA 0.743 56.798 56.048 0.012 0.000 1.160 136 H CB -1.121 28.648 29.762 0.012 0.000 1.232 136 H HN 1.101 nan 8.280 nan 0.000 0.321 137 G N -0.328 108.532 108.800 0.101 0.000 2.268 137 G HA2 -0.382 3.578 3.960 0.001 0.000 0.240 137 G HA3 -0.382 3.578 3.960 0.001 0.000 0.240 137 G C 1.041 175.977 174.900 0.059 0.000 1.010 137 G CA 0.857 45.998 45.100 0.069 0.000 0.618 137 G HN 0.599 nan 8.290 nan 0.000 0.516 138 E N -0.064 120.180 120.200 0.073 0.000 2.474 138 E HA 0.273 4.624 4.350 0.001 0.000 0.215 138 E C 0.693 177.325 176.600 0.052 0.000 0.867 138 E CA -0.053 56.379 56.400 0.054 0.000 1.135 138 E CB 0.141 29.869 29.700 0.046 0.000 1.147 138 E HN 0.452 nan 8.360 nan 0.000 0.534 139 I N 3.876 124.486 120.570 0.067 0.000 2.416 139 I HA 0.102 4.273 4.170 0.001 0.000 0.288 139 I C 0.311 176.451 176.117 0.038 0.000 1.051 139 I CA -0.148 61.185 61.300 0.054 0.000 1.375 139 I CB 0.657 38.699 38.000 0.070 0.000 1.407 139 I HN -0.164 nan 8.210 nan 0.000 0.516 140 D N 6.628 127.047 120.400 0.032 0.000 2.313 140 D HA 0.410 5.050 4.640 0.001 0.000 0.247 140 D C -0.090 176.221 176.300 0.019 0.000 1.094 140 D CA -0.032 53.986 54.000 0.029 0.000 0.925 140 D CB 1.728 42.545 40.800 0.028 0.000 1.188 140 D HN 0.281 nan 8.370 nan 0.000 0.430 141 I N 1.639 122.222 120.570 0.023 0.000 2.339 141 I HA 0.107 4.278 4.170 0.001 0.000 0.290 141 I C 0.066 176.176 176.117 -0.011 0.000 0.994 141 I CA -0.837 60.458 61.300 -0.009 0.000 1.191 141 I CB 1.399 39.389 38.000 -0.017 0.000 1.343 141 I HN -0.046 nan 8.210 nan 0.000 0.458 142 K N 6.600 126.983 120.400 -0.030 0.000 2.240 142 K HA 0.453 4.774 4.320 0.001 0.000 0.271 142 K C -1.252 175.315 176.600 -0.054 0.000 1.018 142 K CA -0.404 55.871 56.287 -0.020 0.000 0.874 142 K CB 1.192 33.686 32.500 -0.010 0.000 1.098 142 K HN 0.339 nan 8.250 nan 0.000 0.458 143 V N 4.881 124.772 119.914 -0.038 0.000 2.439 143 V HA 0.373 4.494 4.120 0.001 0.000 0.282 143 V C -0.165 175.920 176.094 -0.016 0.000 1.039 143 V CA -0.623 61.641 62.300 -0.061 0.000 0.913 143 V CB 1.358 33.176 31.823 -0.008 0.000 0.983 143 V HN 0.742 nan 8.190 nan 0.000 0.460 144 E N 4.010 124.189 120.200 -0.035 0.000 2.212 144 E HA 0.534 4.885 4.350 0.001 0.000 0.268 144 E C -0.879 175.710 176.600 -0.018 0.000 0.902 144 E CA -0.502 55.889 56.400 -0.015 0.000 0.779 144 E CB 2.758 32.445 29.700 -0.021 0.000 1.172 144 E HN 0.709 nan 8.360 nan 0.000 0.409 145 Q N 0.963 120.767 119.800 0.007 0.000 2.345 145 Q HA 0.708 5.048 4.340 0.001 0.000 0.275 145 Q C -1.950 174.046 176.000 -0.005 0.000 1.063 145 Q CA -0.609 55.200 55.803 0.010 0.000 0.819 145 Q CB 2.110 30.910 28.738 0.104 0.000 1.356 145 Q HN 0.622 nan 8.270 nan 0.000 0.418 146 A N 2.746 125.537 122.820 -0.048 0.000 2.586 146 A HA 0.493 4.813 4.320 0.001 0.000 0.291 146 A C -1.623 175.885 177.584 -0.127 0.000 1.062 146 A CA -0.801 51.201 52.037 -0.058 0.000 0.666 146 A CB 1.416 20.386 19.000 -0.050 0.000 1.281 146 A HN 0.744 nan 8.150 nan 0.000 0.421 147 E N -0.152 119.984 120.200 -0.107 0.000 2.283 147 E HA 0.419 4.769 4.350 0.001 0.000 0.267 147 E C -0.101 176.377 176.600 -0.203 0.000 1.045 147 E CA -0.673 55.630 56.400 -0.161 0.000 0.884 147 E CB 0.532 30.194 29.700 -0.064 0.000 1.106 147 E HN 0.490 nan 8.360 nan 0.000 0.408 148 F N 1.215 120.961 119.950 -0.340 0.000 2.154 148 F HA -0.238 4.290 4.527 0.001 0.000 0.301 148 F C 2.657 178.103 175.800 -0.590 0.000 1.087 148 F CA 1.783 59.405 58.000 -0.630 0.000 1.274 148 F CB -0.655 37.552 39.000 -1.322 0.000 1.009 148 F HN 0.427 nan 8.300 nan 0.000 0.485 149 S N -1.289 114.278 115.700 -0.220 0.000 2.465 149 S HA -0.154 4.316 4.470 0.001 0.000 0.241 149 S C 1.023 175.668 174.600 0.074 0.000 1.000 149 S CA 1.480 59.716 58.200 0.061 0.000 0.964 149 S CB -0.367 62.921 63.200 0.148 0.000 0.763 149 S HN 0.360 nan 8.310 nan 0.000 0.512 150 D N 0.763 121.177 120.400 0.023 0.000 2.501 150 D HA 0.403 5.044 4.640 0.001 0.000 0.226 150 D C -0.282 176.036 176.300 0.030 0.000 1.198 150 D CA -0.003 54.016 54.000 0.032 0.000 0.830 150 D CB 0.435 41.245 40.800 0.017 0.000 1.014 150 D HN 0.392 nan 8.370 nan 0.000 0.496 151 L N 0.288 121.538 121.223 0.045 0.000 2.354 151 L HA 0.482 4.823 4.340 0.001 0.000 0.269 151 L C -0.023 176.901 176.870 0.090 0.000 1.005 151 L CA -0.655 54.220 54.840 0.059 0.000 0.819 151 L CB 2.171 44.264 42.059 0.058 0.000 1.311 151 L HN -0.198 nan 8.230 nan 0.000 0.423 152 N N 1.252 119.998 118.700 0.076 0.000 2.934 152 N HA 0.813 5.553 4.740 0.001 0.000 0.253 152 N C -1.824 173.723 175.510 0.063 0.000 1.466 152 N CA -0.340 52.753 53.050 0.072 0.000 0.858 152 N CB 2.519 41.040 38.487 0.056 0.000 1.459 152 N HN 0.467 nan 8.380 nan 0.000 0.532 153 L N -2.173 119.078 121.223 0.047 0.000 2.999 153 L HA 0.798 5.139 4.340 0.001 0.000 0.274 153 L C -1.589 175.284 176.870 0.004 0.000 1.044 153 L CA -0.938 53.933 54.840 0.051 0.000 0.943 153 L CB 1.071 43.181 42.059 0.086 0.000 1.522 153 L HN 0.159 nan 8.230 nan 0.000 0.400 154 V N -0.173 119.739 119.914 -0.002 0.000 2.733 154 V HA 0.986 5.107 4.120 0.001 0.000 0.306 154 V C -1.094 174.920 176.094 -0.133 0.000 1.084 154 V CA 0.383 62.620 62.300 -0.106 0.000 0.905 154 V CB 1.688 33.446 31.823 -0.109 0.000 1.010 154 V HN 1.542 nan 8.190 nan 0.000 0.424 155 A N 5.582 128.251 122.820 -0.252 0.000 2.374 155 A HA 0.878 5.198 4.320 0.001 0.000 0.305 155 A C -1.091 176.398 177.584 -0.158 0.000 1.053 155 A CA -0.587 51.372 52.037 -0.131 0.000 0.726 155 A CB 1.227 20.228 19.000 0.001 0.000 1.229 155 A HN 0.961 nan 8.150 nan 0.000 0.431 156 H N 1.667 120.892 119.070 0.258 0.000 2.499 156 H HA 0.513 5.070 4.556 0.001 0.000 0.340 156 H C 1.240 176.716 175.328 0.247 0.000 1.148 156 H CA 0.136 56.330 56.048 0.244 0.000 1.215 156 H CB 2.064 31.920 29.762 0.156 0.000 1.529 156 H HN 0.772 nan 8.280 nan 0.000 0.510 157 A N 3.028 126.045 122.820 0.328 0.000 2.019 157 A HA -0.249 4.072 4.320 0.001 0.000 0.219 157 A C 1.749 179.374 177.584 0.069 0.000 1.164 157 A CA 1.685 53.772 52.037 0.084 0.000 0.644 157 A CB -0.641 18.383 19.000 0.041 0.000 0.805 157 A HN 0.824 nan 8.150 nan 0.000 0.449 158 N N -1.448 117.327 118.700 0.125 0.000 2.571 158 N HA 0.263 5.004 4.740 0.001 0.000 0.189 158 N C 1.030 176.602 175.510 0.104 0.000 1.154 158 N CA 1.494 54.595 53.050 0.084 0.000 0.907 158 N CB -0.109 38.414 38.487 0.061 0.000 0.977 158 N HN 0.690 nan 8.380 nan 0.000 0.449 159 G N -1.840 107.051 108.800 0.152 0.000 2.284 159 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 159 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 159 G C 0.440 175.536 174.900 0.326 0.000 1.009 159 G CA -0.212 44.995 45.100 0.179 0.000 0.625 159 G HN 0.747 nan 8.290 nan 0.000 0.501 160 G N 0.515 109.506 108.800 0.317 0.000 2.491 160 G HA2 0.675 4.636 3.960 0.001 0.000 0.238 160 G HA3 0.675 4.636 3.960 0.001 0.000 0.238 160 G C -0.237 174.994 174.900 0.553 0.000 1.277 160 G CA 0.797 46.122 45.100 0.374 0.000 0.851 160 G HN 1.844 nan 8.290 nan 0.000 0.573 161 F N -1.067 118.980 119.950 0.162 0.000 2.829 161 F HA 0.671 5.198 4.527 0.001 0.000 0.319 161 F C -0.962 174.861 175.800 0.039 0.000 1.153 161 F CA -1.211 56.821 58.000 0.053 0.000 0.912 161 F CB 1.129 40.142 39.000 0.022 0.000 1.292 161 F HN 0.731 nan 8.300 nan 0.000 0.447 162 S N 1.373 117.080 115.700 0.011 0.000 2.536 162 S HA 0.801 5.272 4.470 0.001 0.000 0.271 162 S C -2.190 172.459 174.600 0.082 0.000 1.134 162 S CA -0.517 57.626 58.200 -0.095 0.000 0.897 162 S CB 1.800 64.966 63.200 -0.056 0.000 1.094 162 S HN 0.917 nan 8.310 nan 0.000 0.473 163 V N 4.352 124.302 119.914 0.059 0.000 2.398 163 V HA 0.481 4.602 4.120 0.001 0.000 0.286 163 V C -0.891 175.227 176.094 0.040 0.000 1.026 163 V CA -0.672 61.684 62.300 0.093 0.000 0.868 163 V CB 1.735 33.631 31.823 0.121 0.000 0.982 163 V HN 0.853 nan 8.190 nan 0.000 0.443 164 D N 5.277 125.702 120.400 0.040 0.000 2.233 164 D HA 0.424 5.065 4.640 0.001 0.000 0.240 164 D C -0.319 175.997 176.300 0.027 0.000 1.074 164 D CA -0.120 53.895 54.000 0.026 0.000 0.838 164 D CB 2.084 42.899 40.800 0.026 0.000 1.124 164 D HN 0.423 nan 8.370 nan 0.000 0.475 165 M N 1.738 121.349 119.600 0.017 0.000 2.243 165 M HA 0.233 4.713 4.480 0.001 0.000 0.324 165 M C -0.608 175.701 176.300 0.015 0.000 1.031 165 M CA -0.609 54.699 55.300 0.014 0.000 0.949 165 M CB 1.919 34.522 32.600 0.005 0.000 1.615 165 M HN 0.175 nan 8.290 nan 0.000 0.430 166 E N 3.613 123.825 120.200 0.019 0.000 2.229 166 E HA 0.476 4.827 4.350 0.001 0.000 0.283 166 E C -1.668 174.942 176.600 0.016 0.000 1.030 166 E CA -0.432 55.980 56.400 0.020 0.000 0.836 166 E CB 1.321 31.037 29.700 0.027 0.000 1.068 166 E HN 0.569 nan 8.360 nan 0.000 0.401 167 V N 5.303 125.226 119.914 0.015 0.000 2.823 167 V HA 0.281 4.402 4.120 0.001 0.000 0.312 167 V C -0.202 175.900 176.094 0.014 0.000 1.072 167 V CA -0.842 61.466 62.300 0.014 0.000 0.937 167 V CB 1.928 33.758 31.823 0.011 0.000 1.013 167 V HN 0.630 nan 8.190 nan 0.000 0.430 168 L N 4.347 125.579 121.223 0.014 0.000 2.352 168 L HA 0.490 4.830 4.340 0.001 0.000 0.272 168 L C 0.444 177.321 176.870 0.011 0.000 1.109 168 L CA -0.151 54.697 54.840 0.013 0.000 0.952 168 L CB 0.109 42.177 42.059 0.014 0.000 1.314 168 L HN 0.504 nan 8.230 nan 0.000 0.427 169 R N 4.187 124.693 120.500 0.010 0.000 2.593 169 R HA 0.181 4.522 4.340 0.001 0.000 0.282 169 R C -0.229 176.076 176.300 0.007 0.000 1.300 169 R CA -0.409 55.695 56.100 0.008 0.000 1.221 169 R CB 0.070 30.374 30.300 0.007 0.000 1.157 169 R HN 0.554 nan 8.270 nan 0.000 0.555 170 N N 1.524 120.228 118.700 0.007 0.000 2.756 170 N HA -0.198 4.543 4.740 0.001 0.000 0.248 170 N C 0.765 176.279 175.510 0.007 0.000 1.062 170 N CA 1.233 54.287 53.050 0.006 0.000 0.696 170 N CB -1.313 37.176 38.487 0.005 0.000 0.946 170 N HN 0.946 nan 8.380 nan 0.000 0.548 171 G N -2.520 106.285 108.800 0.008 0.000 2.454 171 G HA2 -0.354 3.607 3.960 0.001 0.000 0.225 171 G HA3 -0.354 3.607 3.960 0.001 0.000 0.225 171 G C 0.012 174.918 174.900 0.009 0.000 1.138 171 G CA 0.139 45.245 45.100 0.008 0.000 0.667 171 G HN 0.638 nan 8.290 nan 0.000 0.512 172 V N 2.645 122.564 119.914 0.009 0.000 2.521 172 V HA 0.301 4.422 4.120 0.001 0.000 0.286 172 V C 0.807 176.908 176.094 0.010 0.000 1.034 172 V CA 0.087 62.393 62.300 0.009 0.000 1.045 172 V CB 1.249 33.077 31.823 0.008 0.000 0.974 172 V HN 0.363 nan 8.190 nan 0.000 0.480 173 K N 4.238 124.645 120.400 0.012 0.000 2.315 173 K HA 0.355 4.675 4.320 0.001 0.000 0.291 173 K C -0.647 175.961 176.600 0.013 0.000 1.074 173 K CA -0.182 56.113 56.287 0.014 0.000 0.936 173 K CB 0.834 33.344 32.500 0.016 0.000 1.049 173 K HN 0.487 nan 8.250 nan 0.000 0.471 174 V N 3.848 123.769 119.914 0.012 0.000 2.472 174 V HA 0.212 4.333 4.120 0.001 0.000 0.290 174 V C 0.025 176.126 176.094 0.012 0.000 1.037 174 V CA -0.934 61.373 62.300 0.011 0.000 0.908 174 V CB 1.874 33.702 31.823 0.009 0.000 0.985 174 V HN 0.373 nan 8.190 nan 0.000 0.454 175 V N 6.353 126.274 119.914 0.011 0.000 2.370 175 V HA 0.532 4.653 4.120 0.001 0.000 0.279 175 V C 0.129 176.228 176.094 0.008 0.000 1.029 175 V CA -0.621 61.686 62.300 0.012 0.000 0.870 175 V CB 1.481 33.312 31.823 0.014 0.000 0.984 175 V HN 0.995 nan 8.190 nan 0.000 0.451 176 R N 2.946 123.450 120.500 0.006 0.000 2.534 176 R HA 0.770 5.110 4.340 0.001 0.000 0.301 176 R C -0.369 175.930 176.300 -0.001 0.000 0.961 176 R CA -0.451 55.649 56.100 0.001 0.000 0.871 176 R CB 1.771 32.072 30.300 0.001 0.000 1.170 176 R HN 0.617 nan 8.270 nan 0.000 0.446 177 S N 4.078 119.774 115.700 -0.008 0.000 2.608 177 S HA 0.731 5.202 4.470 0.001 0.000 0.291 177 S C 0.140 174.723 174.600 -0.030 0.000 1.146 177 S CA -0.846 57.345 58.200 -0.015 0.000 1.043 177 S CB 1.023 64.210 63.200 -0.021 0.000 1.037 177 S HN 0.664 nan 8.310 nan 0.000 0.520 178 L N -1.264 119.937 121.223 -0.038 0.000 2.403 178 L HA 0.738 5.079 4.340 0.001 0.000 0.253 178 L C -0.771 176.034 176.870 -0.108 0.000 1.045 178 L CA -1.186 53.623 54.840 -0.052 0.000 0.845 178 L CB 1.923 43.971 42.059 -0.019 0.000 1.447 178 L HN 0.737 nan 8.230 nan 0.000 0.411 179 K N 1.205 121.525 120.400 -0.133 0.000 2.753 179 K HA 0.476 4.797 4.320 0.001 0.000 0.185 179 K C -2.634 173.965 176.600 -0.002 0.000 1.071 179 K CA -1.540 54.579 56.287 -0.281 0.000 0.999 179 K CB 1.045 33.289 32.500 -0.427 0.000 1.244 179 K HN 0.401 nan 8.250 nan 0.000 0.594 180 P HA 0.011 nan 4.420 nan 0.000 0.266 180 P C -0.348 177.086 177.300 0.224 0.000 1.195 180 P CA 0.004 63.198 63.100 0.158 0.000 0.768 180 P CB 0.729 32.511 31.700 0.135 0.000 0.838 181 D N 0.716 121.212 120.400 0.160 0.000 2.366 181 D HA 0.136 4.777 4.640 0.001 0.000 0.205 181 D C 0.011 176.435 176.300 0.207 0.000 1.022 181 D CA 0.921 55.026 54.000 0.175 0.000 0.868 181 D CB 0.245 41.131 40.800 0.143 0.000 0.953 181 D HN 0.271 nan 8.370 nan 0.000 0.514 182 F N -0.017 119.930 119.950 -0.005 0.000 2.693 182 F HA 0.383 4.910 4.527 0.001 0.000 0.309 182 F C -1.646 174.111 175.800 -0.071 0.000 1.129 182 F CA -1.008 56.968 58.000 -0.041 0.000 0.948 182 F CB 1.781 40.742 39.000 -0.064 0.000 1.315 182 F HN -0.373 nan 8.300 nan 0.000 0.447 183 V N 4.973 124.809 119.914 -0.129 0.000 2.841 183 V HA 0.745 4.866 4.120 0.001 0.000 0.310 183 V C -2.125 173.969 176.094 0.000 0.000 1.090 183 V CA -0.696 61.572 62.300 -0.054 0.000 0.930 183 V CB 2.023 33.770 31.823 -0.127 0.000 1.014 183 V HN 0.737 nan 8.190 nan 0.000 0.425 184 L N 7.390 128.581 121.223 -0.054 0.000 2.325 184 L HA 0.680 5.021 4.340 0.001 0.000 0.281 184 L C -0.896 175.857 176.870 -0.195 0.000 1.004 184 L CA 0.089 54.865 54.840 -0.105 0.000 0.823 184 L CB 1.391 43.311 42.059 -0.232 0.000 1.236 184 L HN 0.606 nan 8.230 nan 0.000 0.415 185 I N 6.064 126.549 120.570 -0.141 0.000 2.328 185 I HA 0.434 4.604 4.170 0.001 0.000 0.287 185 I C 0.621 176.658 176.117 -0.134 0.000 1.012 185 I CA -0.483 60.729 61.300 -0.146 0.000 1.195 185 I CB 0.990 38.975 38.000 -0.025 0.000 1.350 185 I HN 0.623 nan 8.210 nan 0.000 0.464 186 R N 3.645 124.038 120.500 -0.179 0.000 2.404 186 R HA 0.218 4.559 4.340 0.001 0.000 0.237 186 R C 0.245 176.461 176.300 -0.139 0.000 0.907 186 R CA 0.004 56.028 56.100 -0.127 0.000 1.063 186 R CB 0.559 30.807 30.300 -0.086 0.000 1.134 186 R HN 0.604 nan 8.270 nan 0.000 0.529 187 Q N 0.340 120.056 119.800 -0.140 0.000 2.226 187 Q HA 0.185 4.526 4.340 0.001 0.000 0.256 187 Q C -0.806 175.255 176.000 0.102 0.000 0.962 187 Q CA -0.663 55.083 55.803 -0.095 0.000 0.887 187 Q CB 1.176 29.863 28.738 -0.086 0.000 1.282 187 Q HN 0.162 nan 8.270 nan 0.000 0.449 188 H N 1.596 120.767 119.070 0.169 0.000 2.899 188 H HA 0.099 4.656 4.556 0.001 0.000 0.303 188 H C 0.195 175.738 175.328 0.359 0.000 1.042 188 H CA 0.467 56.604 56.048 0.148 0.000 1.479 188 H CB 1.359 30.995 29.762 -0.209 0.000 1.493 188 H HN 0.821 nan 8.280 nan 0.000 0.534 189 A N 4.115 127.201 122.820 0.443 0.000 2.119 189 A HA -0.006 4.315 4.320 0.001 0.000 0.216 189 A C 0.261 178.001 177.584 0.261 0.000 1.152 189 A CA 0.657 52.778 52.037 0.139 0.000 0.708 189 A CB 0.019 19.076 19.000 0.096 0.000 0.805 189 A HN 0.455 nan 8.150 nan 0.000 0.460 190 F N -1.333 118.745 119.950 0.214 0.000 2.608 190 F HA 0.599 5.126 4.527 0.001 0.000 0.309 190 F C -0.581 175.449 175.800 0.383 0.000 1.103 190 F CA -0.740 57.346 58.000 0.145 0.000 0.954 190 F CB 1.873 40.847 39.000 -0.042 0.000 1.267 190 F HN -0.125 nan 8.300 nan 0.000 0.444 191 S N 5.396 120.683 115.700 -0.689 0.000 2.535 191 S HA 0.406 4.877 4.470 0.001 0.000 0.272 191 S C -0.096 173.973 174.600 -0.886 0.000 1.149 191 S CA -0.647 57.232 58.200 -0.534 0.000 0.888 191 S CB 1.489 64.629 63.200 -0.099 0.000 1.110 191 S HN 0.804 nan 8.310 nan 0.000 0.463 192 M N 2.840 122.054 119.600 -0.643 0.000 2.618 192 M HA 0.222 4.702 4.480 0.001 0.000 0.240 192 M C 0.903 177.046 176.300 -0.261 0.000 1.123 192 M CA 0.273 55.309 55.300 -0.440 0.000 1.060 192 M CB -0.316 32.117 32.600 -0.278 0.000 1.535 192 M HN 0.717 nan 8.290 nan 0.000 0.507 193 A N 0.904 123.587 122.820 -0.229 0.000 2.332 193 A HA 0.339 4.660 4.320 0.001 0.000 0.258 193 A C 0.160 177.666 177.584 -0.130 0.000 1.087 193 A CA -0.419 51.535 52.037 -0.137 0.000 0.802 193 A CB 0.348 19.295 19.000 -0.089 0.000 1.042 193 A HN 0.376 nan 8.150 nan 0.000 0.489 194 R N 1.223 121.671 120.500 -0.086 0.000 2.583 194 R HA -0.044 4.296 4.340 0.001 0.000 0.274 194 R C 0.139 176.395 176.300 -0.073 0.000 0.998 194 R CA 0.988 57.044 56.100 -0.073 0.000 1.081 194 R CB -0.217 30.057 30.300 -0.043 0.000 0.940 194 R HN 0.945 nan 8.270 nan 0.000 0.413 195 N N 0.648 119.290 118.700 -0.096 0.000 2.741 195 N HA -0.182 4.559 4.740 0.001 0.000 0.251 195 N C 0.441 175.810 175.510 -0.235 0.000 1.112 195 N CA 0.658 53.640 53.050 -0.113 0.000 0.750 195 N CB -0.583 37.903 38.487 -0.002 0.000 1.119 195 N HN 0.869 nan 8.380 nan 0.000 0.561 196 G N -0.283 108.340 108.800 -0.296 0.000 3.393 196 G HA2 0.023 3.983 3.960 0.001 0.000 0.255 196 G HA3 0.023 3.983 3.960 0.001 0.000 0.255 196 G C -0.144 174.425 174.900 -0.551 0.000 1.097 196 G CA -0.003 44.889 45.100 -0.346 0.000 0.780 196 G HN 0.202 nan 8.290 nan 0.000 0.540 197 D N 0.528 120.576 120.400 -0.587 0.000 2.456 197 D HA 0.245 4.886 4.640 0.001 0.000 0.219 197 D C -0.339 175.665 176.300 -0.493 0.000 1.126 197 D CA -0.738 53.119 54.000 -0.237 0.000 0.890 197 D CB 0.418 41.217 40.800 -0.001 0.000 1.025 197 D HN 0.200 nan 8.370 nan 0.000 0.511 198 Y N 1.990 122.262 120.300 -0.047 0.000 2.636 198 Y HA 0.271 4.822 4.550 0.001 0.000 0.260 198 Y C 1.947 177.689 175.900 -0.263 0.000 1.177 198 Y CA -0.421 57.508 58.100 -0.285 0.000 1.209 198 Y CB 0.216 38.180 38.460 -0.827 0.000 1.166 198 Y HN 0.238 nan 8.280 nan 0.000 0.531 199 R N 0.022 120.487 120.500 -0.058 0.000 2.105 199 R HA -0.175 4.166 4.340 0.001 0.000 0.239 199 R C 2.309 178.602 176.300 -0.013 0.000 1.135 199 R CA 1.774 57.823 56.100 -0.085 0.000 0.967 199 R CB -0.348 29.808 30.300 -0.241 0.000 0.861 199 R HN 0.385 nan 8.270 nan 0.000 0.442 200 S N 0.901 116.593 115.700 -0.013 0.000 2.419 200 S HA -0.069 4.402 4.470 0.001 0.000 0.233 200 S C 2.010 176.623 174.600 0.021 0.000 1.016 200 S CA 0.817 59.019 58.200 0.004 0.000 0.974 200 S CB -0.332 62.862 63.200 -0.008 0.000 0.786 200 S HN 0.230 nan 8.310 nan 0.000 0.492 201 L N 0.858 122.106 121.223 0.042 0.000 2.109 201 L HA 0.003 4.343 4.340 0.001 0.000 0.207 201 L C 2.661 179.586 176.870 0.091 0.000 1.086 201 L CA 0.801 55.690 54.840 0.082 0.000 0.760 201 L CB -0.705 41.444 42.059 0.149 0.000 0.910 201 L HN 0.251 nan 8.230 nan 0.000 0.437 202 V N 0.320 120.282 119.914 0.079 0.000 2.407 202 V HA -0.274 3.847 4.120 0.001 0.000 0.248 202 V C 2.340 178.483 176.094 0.082 0.000 1.055 202 V CA 1.677 64.042 62.300 0.109 0.000 1.049 202 V CB -0.246 31.654 31.823 0.127 0.000 0.662 202 V HN 0.310 nan 8.190 nan 0.000 0.455 203 I N 0.623 121.239 120.570 0.077 0.000 2.226 203 I HA -0.157 4.014 4.170 0.001 0.000 0.245 203 I C 2.602 178.742 176.117 0.039 0.000 1.100 203 I CA 1.669 62.996 61.300 0.044 0.000 1.374 203 I CB -0.913 37.112 38.000 0.041 0.000 1.057 203 I HN 0.405 nan 8.210 nan 0.000 0.413 204 G N 1.112 109.918 108.800 0.010 0.000 2.440 204 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 204 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 204 G C 1.705 176.599 174.900 -0.011 0.000 1.154 204 G CA 0.546 45.632 45.100 -0.023 0.000 0.767 204 G HN 0.269 nan 8.290 nan 0.000 0.552 205 L N -0.217 120.999 121.223 -0.012 0.000 2.083 205 L HA -0.111 4.230 4.340 0.001 0.000 0.209 205 L C 2.926 179.736 176.870 -0.101 0.000 1.083 205 L CA 1.443 56.239 54.840 -0.073 0.000 0.752 205 L CB -0.342 41.700 42.059 -0.028 0.000 0.899 205 L HN 0.264 nan 8.230 nan 0.000 0.433 206 Q N -0.539 119.237 119.800 -0.040 0.000 2.083 206 Q HA -0.238 4.103 4.340 0.001 0.000 0.198 206 Q C 2.105 178.080 176.000 -0.042 0.000 0.969 206 Q CA 1.606 57.377 55.803 -0.054 0.000 0.838 206 Q CB -0.449 28.265 28.738 -0.040 0.000 0.900 206 Q HN 0.446 nan 8.270 nan 0.000 0.436 207 Y N -0.115 120.107 120.300 -0.130 0.000 2.207 207 Y HA -0.166 4.385 4.550 0.001 0.000 0.287 207 Y C 1.883 177.689 175.900 -0.157 0.000 1.156 207 Y CA 1.708 59.737 58.100 -0.119 0.000 1.182 207 Y CB -0.326 38.076 38.460 -0.096 0.000 0.979 207 Y HN 0.232 nan 8.280 nan 0.000 0.521 208 A N -0.683 122.113 122.820 -0.041 0.000 2.206 208 A HA 0.268 4.588 4.320 0.001 0.000 0.211 208 A C 1.837 179.216 177.584 -0.342 0.000 1.158 208 A CA 0.846 52.702 52.037 -0.302 0.000 0.761 208 A CB -1.251 17.282 19.000 -0.777 0.000 0.801 208 A HN 0.856 nan 8.150 nan 0.000 0.473 209 G N -0.467 108.195 108.800 -0.229 0.000 2.176 209 G HA2 -0.231 3.730 3.960 0.001 0.000 0.252 209 G HA3 -0.231 3.730 3.960 0.001 0.000 0.252 209 G C 0.013 174.791 174.900 -0.203 0.000 1.024 209 G CA 0.298 45.287 45.100 -0.184 0.000 0.755 209 G HN 0.526 nan 8.290 nan 0.000 0.507 210 I N 1.202 121.615 120.570 -0.262 0.000 2.396 210 I HA 0.232 4.403 4.170 0.001 0.000 0.289 210 I C -1.576 174.367 176.117 -0.289 0.000 1.056 210 I CA -2.109 59.040 61.300 -0.252 0.000 1.365 210 I CB 0.921 38.765 38.000 -0.261 0.000 1.407 210 I HN -0.091 nan 8.210 nan 0.000 0.509 211 P HA 0.106 nan 4.420 nan 0.000 0.269 211 P C -0.527 176.154 177.300 -1.031 0.000 1.215 211 P CA -0.045 62.723 63.100 -0.554 0.000 0.780 211 P CB 0.857 32.298 31.700 -0.431 0.000 0.898 212 S N 0.927 116.150 115.700 -0.796 0.000 2.625 212 S HA 0.637 5.108 4.470 0.001 0.000 0.271 212 S C -1.774 172.721 174.600 -0.176 0.000 1.161 212 S CA -0.608 57.235 58.200 -0.595 0.000 0.820 212 S CB 1.032 64.067 63.200 -0.276 0.000 1.137 212 S HN 0.074 nan 8.310 nan 0.000 0.470 213 V N 3.856 123.774 119.914 0.007 0.000 2.524 213 V HA 0.483 4.603 4.120 0.001 0.000 0.297 213 V C -0.353 175.749 176.094 0.013 0.000 1.035 213 V CA -0.943 61.410 62.300 0.089 0.000 0.867 213 V CB 1.638 33.574 31.823 0.189 0.000 1.004 213 V HN 0.888 nan 8.190 nan 0.000 0.426 214 N N 1.823 120.519 118.700 -0.006 0.000 2.294 214 N HA 0.203 4.944 4.740 0.001 0.000 0.248 214 N C 0.572 176.094 175.510 0.019 0.000 1.300 214 N CA -0.017 53.039 53.050 0.011 0.000 0.925 214 N CB 0.610 39.083 38.487 -0.024 0.000 1.188 214 N HN 0.809 nan 8.380 nan 0.000 0.512 215 S N -0.273 115.457 115.700 0.051 0.000 2.558 215 S HA 0.022 4.493 4.470 0.001 0.000 0.288 215 S C 1.714 176.354 174.600 0.068 0.000 1.318 215 S CA -0.411 57.823 58.200 0.057 0.000 1.056 215 S CB 0.058 63.329 63.200 0.118 0.000 0.853 215 S HN 0.439 nan 8.310 nan 0.000 0.505 216 L N 1.235 122.482 121.223 0.040 0.000 2.127 216 L HA -0.127 4.213 4.340 0.001 0.000 0.211 216 L C 2.674 179.612 176.870 0.114 0.000 1.089 216 L CA 1.938 56.813 54.840 0.059 0.000 0.757 216 L CB -0.844 41.223 42.059 0.014 0.000 0.899 216 L HN 0.922 nan 8.230 nan 0.000 0.434 217 H N 0.269 119.360 119.070 0.035 0.000 2.319 217 H HA -0.181 4.375 4.556 0.001 0.000 0.299 217 H C 2.459 177.852 175.328 0.109 0.000 1.092 217 H CA 1.898 57.976 56.048 0.051 0.000 1.302 217 H CB 0.008 29.799 29.762 0.050 0.000 1.373 217 H HN 0.374 nan 8.280 nan 0.000 0.497 218 S N -0.843 114.932 115.700 0.124 0.000 2.383 218 S HA -0.112 4.359 4.470 0.001 0.000 0.227 218 S C 2.321 177.026 174.600 0.174 0.000 1.026 218 S CA 1.118 59.418 58.200 0.167 0.000 0.981 218 S CB -0.821 62.545 63.200 0.276 0.000 0.818 218 S HN 0.218 nan 8.310 nan 0.000 0.472 219 V N 1.025 121.011 119.914 0.120 0.000 2.295 219 V HA -0.165 3.956 4.120 0.001 0.000 0.246 219 V C 2.278 178.470 176.094 0.164 0.000 1.049 219 V CA 2.155 64.541 62.300 0.144 0.000 1.024 219 V CB -1.084 30.816 31.823 0.129 0.000 0.648 219 V HN 0.629 nan 8.190 nan 0.000 0.447 220 Y N 1.554 121.832 120.300 -0.037 0.000 2.128 220 Y HA -0.231 4.320 4.550 0.001 0.000 0.284 220 Y C 2.443 178.233 175.900 -0.184 0.000 1.154 220 Y CA 2.084 60.116 58.100 -0.113 0.000 1.149 220 Y CB -0.339 38.035 38.460 -0.143 0.000 0.976 220 Y HN 0.279 nan 8.280 nan 0.000 0.505 221 N N -0.654 117.974 118.700 -0.120 0.000 2.512 221 N HA -0.133 4.608 4.740 0.001 0.000 0.183 221 N C 0.887 176.288 175.510 -0.182 0.000 1.073 221 N CA 0.704 53.531 53.050 -0.373 0.000 0.911 221 N CB -0.273 37.544 38.487 -1.116 0.000 0.964 221 N HN 0.333 nan 8.380 nan 0.000 0.447 222 F N 0.282 120.170 119.950 -0.104 0.000 2.797 222 F HA 0.092 4.619 4.527 0.001 0.000 0.302 222 F C 1.638 177.527 175.800 0.149 0.000 1.130 222 F CA -0.072 58.010 58.000 0.136 0.000 1.387 222 F CB 0.007 39.132 39.000 0.208 0.000 1.107 222 F HN 0.004 nan 8.300 nan 0.000 0.577 223 C N 0.387 119.695 119.300 0.014 0.000 2.536 223 C HA 0.052 4.513 4.460 0.001 0.000 0.285 223 C C 0.117 174.764 174.990 -0.572 0.000 1.371 223 C CA 0.238 59.102 59.018 -0.256 0.000 1.675 223 C CB -1.707 25.755 27.740 -0.464 0.000 1.689 223 C HN 0.178 nan 8.230 nan 0.000 0.589 224 D N -0.208 120.101 120.400 -0.152 0.000 2.386 224 D HA 0.089 4.730 4.640 0.001 0.000 0.247 224 D C 0.321 176.834 176.300 0.355 0.000 1.336 224 D CA -0.273 53.797 54.000 0.117 0.000 0.976 224 D CB 0.936 41.747 40.800 0.018 0.000 1.257 224 D HN 0.195 nan 8.370 nan 0.000 0.570 225 K N 1.099 121.878 120.400 0.632 0.000 2.044 225 K HA -0.151 4.170 4.320 0.001 0.000 0.210 225 K C -0.934 175.794 176.600 0.214 0.000 1.049 225 K CA 1.433 57.934 56.287 0.356 0.000 0.927 225 K CB -0.432 32.225 32.500 0.263 0.000 0.713 225 K HN 0.248 nan 8.250 nan 0.000 0.443 226 P HA -0.189 nan 4.420 nan 0.000 0.220 226 P C 0.735 178.016 177.300 -0.032 0.000 1.148 226 P CA 0.831 63.898 63.100 -0.054 0.000 0.803 226 P CB -0.089 31.419 31.700 -0.321 0.000 0.782 227 W N 0.132 121.324 121.300 -0.180 0.000 2.388 227 W HA -0.127 4.534 4.660 0.001 0.000 0.294 227 W C 1.341 177.863 176.519 0.005 0.000 1.212 227 W CA 0.920 58.192 57.345 -0.122 0.000 1.271 227 W CB -0.305 29.081 29.460 -0.122 0.000 1.126 227 W HN -0.250 nan 8.180 nan 0.000 0.535 228 V N 0.671 120.616 119.914 0.051 0.000 2.379 228 V HA -0.300 3.821 4.120 0.001 0.000 0.245 228 V C 1.970 177.989 176.094 -0.124 0.000 1.044 228 V CA 1.894 64.124 62.300 -0.117 0.000 1.036 228 V CB -1.272 30.374 31.823 -0.296 0.000 0.664 228 V HN 0.087 nan 8.190 nan 0.000 0.453 229 F N 1.399 121.267 119.950 -0.138 0.000 2.216 229 F HA -0.162 4.366 4.527 0.002 0.000 0.300 229 F C 2.300 178.002 175.800 -0.164 0.000 1.085 229 F CA 1.242 59.175 58.000 -0.111 0.000 1.326 229 F CB -0.311 38.650 39.000 -0.066 0.000 1.027 229 F HN 0.093 nan 8.300 nan 0.000 0.497 230 A N -0.356 122.427 122.820 -0.062 0.000 1.940 230 A HA -0.228 4.092 4.320 0.001 0.000 0.219 230 A C 2.132 179.535 177.584 -0.302 0.000 1.176 230 A CA 1.615 53.538 52.037 -0.189 0.000 0.631 230 A CB -0.624 18.186 19.000 -0.316 0.000 0.814 230 A HN 0.429 nan 8.150 nan 0.000 0.446 231 Q N -0.736 118.824 119.800 -0.400 0.000 2.119 231 Q HA -0.062 4.279 4.340 0.001 0.000 0.201 231 Q C 2.125 177.913 176.000 -0.354 0.000 0.972 231 Q CA 1.364 56.904 55.803 -0.438 0.000 0.847 231 Q CB -0.407 27.970 28.738 -0.601 0.000 0.903 231 Q HN 0.764 nan 8.270 nan 0.000 0.433 232 M N -0.430 118.965 119.600 -0.342 0.000 2.254 232 M HA -0.099 4.381 4.480 0.001 0.000 0.265 232 M C 2.164 178.322 176.300 -0.237 0.000 1.066 232 M CA 0.749 55.880 55.300 -0.281 0.000 1.123 232 M CB -0.144 32.242 32.600 -0.358 0.000 1.388 232 M HN -0.024 nan 8.290 nan 0.000 0.425 233 V N 0.444 120.202 119.914 -0.261 0.000 2.295 233 V HA -0.275 3.846 4.120 0.001 0.000 0.246 233 V C 2.451 178.493 176.094 -0.086 0.000 1.049 233 V CA 1.926 64.162 62.300 -0.106 0.000 1.024 233 V CB -0.775 31.021 31.823 -0.045 0.000 0.648 233 V HN 0.482 nan 8.190 nan 0.000 0.447 234 R N -0.086 120.313 120.500 -0.167 0.000 2.083 234 R HA -0.148 4.192 4.340 0.001 0.000 0.237 234 R C 2.305 178.474 176.300 -0.217 0.000 1.137 234 R CA 1.770 57.763 56.100 -0.178 0.000 0.951 234 R CB -0.346 29.827 30.300 -0.212 0.000 0.851 234 R HN 0.443 nan 8.270 nan 0.000 0.434 235 L N -0.166 120.867 121.223 -0.317 0.000 2.131 235 L HA -0.223 4.117 4.340 0.001 0.000 0.210 235 L C 2.827 179.426 176.870 -0.452 0.000 1.092 235 L CA 1.539 56.091 54.840 -0.479 0.000 0.759 235 L CB -0.789 40.791 42.059 -0.799 0.000 0.903 235 L HN 0.468 nan 8.230 nan 0.000 0.435 236 H N 0.926 119.795 119.070 -0.335 0.000 2.395 236 H HA -0.133 4.424 4.556 0.001 0.000 0.299 236 H C 2.086 177.376 175.328 -0.064 0.000 1.070 236 H CA 1.390 57.398 56.048 -0.066 0.000 1.356 236 H CB 0.342 30.159 29.762 0.090 0.000 1.401 236 H HN 0.258 nan 8.280 nan 0.000 0.524 237 K N 0.622 120.879 120.400 -0.238 0.000 2.097 237 K HA -0.127 4.194 4.320 0.001 0.000 0.206 237 K C 2.406 178.868 176.600 -0.229 0.000 1.049 237 K CA 1.221 57.354 56.287 -0.257 0.000 0.933 237 K CB 0.119 32.543 32.500 -0.126 0.000 0.717 237 K HN 0.202 nan 8.250 nan 0.000 0.442 238 K N 0.926 121.205 120.400 -0.203 0.000 2.007 238 K HA -0.068 4.253 4.320 0.001 0.000 0.206 238 K C 1.832 178.341 176.600 -0.151 0.000 1.047 238 K CA 1.054 57.242 56.287 -0.165 0.000 0.937 238 K CB 0.112 32.510 32.500 -0.169 0.000 0.718 238 K HN 0.046 nan 8.250 nan 0.000 0.438 239 L N -0.044 121.080 121.223 -0.165 0.000 2.375 239 L HA 0.193 4.534 4.340 0.001 0.000 0.215 239 L C 0.748 177.590 176.870 -0.047 0.000 1.108 239 L CA 0.244 55.035 54.840 -0.082 0.000 0.830 239 L CB -0.033 41.999 42.059 -0.045 0.000 0.959 239 L HN 0.516 nan 8.230 nan 0.000 0.457 240 G N -0.421 108.290 108.800 -0.147 0.000 2.705 240 G HA2 -0.228 3.732 3.960 0.001 0.000 0.686 240 G HA3 -0.228 3.732 3.960 0.001 0.000 0.686 240 G C 0.370 175.321 174.900 0.085 0.000 1.285 240 G CA -0.259 44.759 45.100 -0.136 0.000 0.800 240 G HN -0.000 nan 8.290 nan 0.000 0.611 241 T N 1.108 115.763 114.554 0.169 0.000 2.699 241 T HA -0.143 4.208 4.350 0.001 0.000 0.268 241 T C 2.229 177.024 174.700 0.158 0.000 1.036 241 T CA 2.233 64.499 62.100 0.277 0.000 1.147 241 T CB -0.236 68.760 68.868 0.214 0.000 0.862 241 T HN 0.672 nan 8.240 nan 0.000 0.446 242 E N 1.524 121.793 120.200 0.114 0.000 2.085 242 E HA -0.143 4.208 4.350 0.001 0.000 0.194 242 E C 2.085 178.782 176.600 0.160 0.000 0.994 242 E CA 1.254 57.715 56.400 0.102 0.000 0.801 242 E CB -0.317 29.423 29.700 0.067 0.000 0.743 242 E HN 0.663 nan 8.360 nan 0.000 0.453 243 E N -1.287 119.031 120.200 0.196 0.000 2.340 243 E HA 0.060 4.411 4.350 0.001 0.000 0.194 243 E C -0.078 176.809 176.600 0.479 0.000 0.996 243 E CA -0.061 56.510 56.400 0.286 0.000 0.869 243 E CB 0.343 30.172 29.700 0.215 0.000 0.835 243 E HN 0.043 nan 8.360 nan 0.000 0.493 244 F N 1.990 122.050 119.950 0.183 0.000 2.971 244 F HA 0.225 4.753 4.527 0.001 0.000 0.373 244 F C -2.514 173.280 175.800 -0.010 0.000 1.288 244 F CA -2.385 55.647 58.000 0.053 0.000 1.204 244 F CB 1.578 40.611 39.000 0.055 0.000 1.852 244 F HN -0.229 nan 8.300 nan 0.000 0.624 245 P HA 0.009 nan 4.420 nan 0.000 0.238 245 P C -0.066 176.950 177.300 -0.473 0.000 1.729 245 P CA 0.044 62.975 63.100 -0.282 0.000 1.055 245 P CB 0.187 31.749 31.700 -0.231 0.000 1.980 246 L N 2.942 123.862 121.223 -0.505 0.000 2.490 246 L HA 0.111 4.451 4.340 0.001 0.000 0.274 246 L C 0.455 177.165 176.870 -0.266 0.000 1.201 246 L CA -0.346 54.218 54.840 -0.459 0.000 0.869 246 L CB -0.061 41.747 42.059 -0.417 0.000 1.123 246 L HN 0.158 nan 8.230 nan 0.000 0.484 247 I N 3.780 124.310 120.570 -0.066 0.000 2.836 247 I HA 0.016 4.187 4.170 0.001 0.000 0.285 247 I C 0.246 176.416 176.117 0.088 0.000 1.174 247 I CA -0.093 61.251 61.300 0.073 0.000 1.405 247 I CB 0.374 38.442 38.000 0.113 0.000 1.385 247 I HN 0.610 nan 8.210 nan 0.000 0.594 248 D N 6.853 127.285 120.400 0.053 0.000 2.358 248 D HA 0.106 4.747 4.640 0.001 0.000 0.258 248 D C -0.576 175.735 176.300 0.018 0.000 1.223 248 D CA 0.522 54.539 54.000 0.030 0.000 0.886 248 D CB 0.895 41.698 40.800 0.005 0.000 1.120 248 D HN 0.491 nan 8.370 nan 0.000 0.482 249 Q N 1.450 121.261 119.800 0.018 0.000 2.421 249 Q HA 0.387 4.728 4.340 0.001 0.000 0.280 249 Q C -1.429 174.509 176.000 -0.104 0.000 1.085 249 Q CA -0.693 55.053 55.803 -0.094 0.000 0.807 249 Q CB 2.037 30.578 28.738 -0.327 0.000 1.405 249 Q HN 0.247 nan 8.270 nan 0.000 0.419 250 T N 2.502 116.955 114.554 -0.167 0.000 2.824 250 T HA 0.449 4.800 4.350 0.001 0.000 0.282 250 T C -1.406 173.065 174.700 -0.381 0.000 0.993 250 T CA -0.341 61.596 62.100 -0.271 0.000 0.967 250 T CB 0.483 69.124 68.868 -0.378 0.000 0.960 250 T HN 0.409 nan 8.240 nan 0.000 0.441 251 F N 3.910 123.594 119.950 -0.444 0.000 2.415 251 F HA 0.603 5.131 4.527 0.001 0.000 0.348 251 F C -1.534 174.050 175.800 -0.361 0.000 1.119 251 F CA -1.304 56.494 58.000 -0.337 0.000 1.069 251 F CB 0.628 39.523 39.000 -0.175 0.000 1.124 251 F HN 0.489 nan 8.300 nan 0.000 0.472 252 Y N 7.452 127.315 120.300 -0.729 0.000 2.328 252 Y HA 0.367 4.918 4.550 0.001 0.000 0.333 252 Y C -1.904 173.478 175.900 -0.863 0.000 0.958 252 Y CA -2.486 55.279 58.100 -0.557 0.000 1.167 252 Y CB 1.202 39.518 38.460 -0.239 0.000 1.151 252 Y HN 0.478 nan 8.280 nan 0.000 0.470 253 P HA -0.147 nan 4.420 nan 0.000 0.218 253 P C -0.635 176.653 177.300 -0.020 0.000 1.148 253 P CA 1.564 64.536 63.100 -0.213 0.000 0.822 253 P CB 0.330 32.053 31.700 0.037 0.000 0.784 254 N N -3.942 114.740 118.700 -0.030 0.000 3.039 254 N HA 0.024 4.765 4.740 0.001 0.000 0.257 254 N C 0.865 176.349 175.510 -0.045 0.000 1.497 254 N CA -0.786 52.266 53.050 0.005 0.000 0.861 254 N CB -0.437 38.054 38.487 0.006 0.000 1.479 254 N HN -0.107 nan 8.380 nan 0.000 0.547 255 H N -0.365 118.651 119.070 -0.089 0.000 2.457 255 H HA 0.078 4.634 4.556 0.001 0.000 0.294 255 H C 0.403 175.646 175.328 -0.143 0.000 1.064 255 H CA 1.255 57.211 56.048 -0.152 0.000 1.330 255 H CB -0.009 29.668 29.762 -0.141 0.000 1.395 255 H HN 0.605 nan 8.280 nan 0.000 0.541 256 K N 0.504 120.427 120.400 -0.796 0.000 2.160 256 K HA -0.110 4.210 4.320 0.001 0.000 0.206 256 K C 1.728 178.198 176.600 -0.217 0.000 1.047 256 K CA 1.387 57.363 56.287 -0.519 0.000 0.930 256 K CB 0.149 32.407 32.500 -0.404 0.000 0.720 256 K HN 0.335 nan 8.250 nan 0.000 0.450 257 E N 0.189 120.304 120.200 -0.143 0.000 2.489 257 E HA 0.038 4.388 4.350 0.001 0.000 0.193 257 E C 0.191 176.753 176.600 -0.062 0.000 1.057 257 E CA 0.284 56.679 56.400 -0.008 0.000 0.866 257 E CB 0.189 29.968 29.700 0.131 0.000 0.916 257 E HN 0.355 nan 8.360 nan 0.000 0.500 258 M N 1.612 121.023 119.600 -0.315 0.000 2.974 258 M HA 0.150 4.631 4.480 0.001 0.000 0.301 258 M C 1.014 177.308 176.300 -0.010 0.000 1.409 258 M CA -0.015 54.991 55.300 -0.489 0.000 1.515 258 M CB 0.244 32.408 32.600 -0.726 0.000 1.163 258 M HN -0.027 nan 8.290 nan 0.000 0.520 259 L N -0.122 121.182 121.223 0.135 0.000 2.200 259 L HA 0.203 4.544 4.340 0.001 0.000 0.200 259 L C 0.891 177.896 176.870 0.226 0.000 1.072 259 L CA 0.266 55.204 54.840 0.164 0.000 0.787 259 L CB -0.076 42.036 42.059 0.088 0.000 0.957 259 L HN 0.670 nan 8.230 nan 0.000 0.459 260 S N -2.455 113.298 115.700 0.090 0.000 2.669 260 S HA 0.421 4.891 4.470 0.001 0.000 0.266 260 S C -0.835 173.444 174.600 -0.535 0.000 1.149 260 S CA -0.754 57.285 58.200 -0.268 0.000 0.842 260 S CB 2.031 65.177 63.200 -0.091 0.000 1.160 260 S HN -0.037 nan 8.310 nan 0.000 0.487 261 S N -0.516 114.790 115.700 -0.658 0.000 2.570 261 S HA 0.651 5.122 4.470 0.001 0.000 0.286 261 S C 1.009 175.318 174.600 -0.485 0.000 1.099 261 S CA 0.086 57.893 58.200 -0.655 0.000 0.913 261 S CB 1.387 63.952 63.200 -1.058 0.000 1.085 261 S HN 1.128 nan 8.310 nan 0.000 0.480 262 T N 0.233 114.585 114.554 -0.336 0.000 2.857 262 T HA 0.121 4.472 4.350 0.001 0.000 0.266 262 T C 1.026 175.575 174.700 -0.252 0.000 1.048 262 T CA 1.373 63.339 62.100 -0.222 0.000 1.139 262 T CB -0.696 68.087 68.868 -0.141 0.000 0.874 262 T HN 0.881 nan 8.240 nan 0.000 0.455 263 T N -1.187 113.153 114.554 -0.358 0.000 2.883 263 T HA 0.676 5.027 4.350 0.001 0.000 0.296 263 T C -1.796 172.605 174.700 -0.499 0.000 1.117 263 T CA -1.034 60.891 62.100 -0.292 0.000 1.006 263 T CB 1.911 70.693 68.868 -0.143 0.000 1.191 263 T HN 0.170 nan 8.240 nan 0.000 0.508 264 Y N 0.666 120.922 120.300 -0.074 0.000 2.545 264 Y HA 0.675 5.226 4.550 0.001 0.000 0.348 264 Y C -2.092 173.778 175.900 -0.050 0.000 1.002 264 Y CA -1.911 56.143 58.100 -0.076 0.000 1.039 264 Y CB 1.779 40.183 38.460 -0.095 0.000 1.271 264 Y HN 0.669 nan 8.280 nan 0.000 0.467 265 P HA 0.499 nan 4.420 nan 0.000 0.278 265 P C -1.166 176.187 177.300 0.087 0.000 1.258 265 P CA -0.426 62.739 63.100 0.108 0.000 0.811 265 P CB 1.760 33.353 31.700 -0.178 0.000 1.063 266 V N -2.258 117.712 119.914 0.093 0.000 3.001 266 V HA 0.612 4.733 4.120 0.001 0.000 0.314 266 V C -0.497 175.634 176.094 0.063 0.000 1.099 266 V CA -0.994 61.346 62.300 0.066 0.000 0.989 266 V CB 1.841 33.685 31.823 0.036 0.000 1.040 266 V HN 0.259 nan 8.190 nan 0.000 0.434 267 V N 2.677 122.638 119.914 0.079 0.000 2.357 267 V HA 0.458 4.578 4.120 0.001 0.000 0.284 267 V C -0.067 176.109 176.094 0.137 0.000 1.018 267 V CA -0.429 61.916 62.300 0.076 0.000 0.841 267 V CB 1.466 33.366 31.823 0.128 0.000 0.991 267 V HN 0.758 nan 8.190 nan 0.000 0.437 268 V N 6.051 126.053 119.914 0.148 0.000 2.407 268 V HA 0.415 4.536 4.120 0.001 0.000 0.278 268 V C 0.104 176.279 176.094 0.135 0.000 1.037 268 V CA -0.726 61.663 62.300 0.149 0.000 0.900 268 V CB 1.452 33.336 31.823 0.102 0.000 0.983 268 V HN 0.801 nan 8.190 nan 0.000 0.459 269 K N 5.983 126.457 120.400 0.124 0.000 2.425 269 K HA 0.568 4.888 4.320 0.001 0.000 0.259 269 K C -0.805 175.852 176.600 0.096 0.000 0.978 269 K CA -0.393 55.956 56.287 0.103 0.000 0.883 269 K CB 1.712 34.268 32.500 0.094 0.000 1.110 269 K HN 0.598 nan 8.250 nan 0.000 0.436 270 M N 2.280 121.909 119.600 0.049 0.000 2.162 270 M HA 0.170 4.651 4.480 0.001 0.000 0.356 270 M C 1.065 177.349 176.300 -0.027 0.000 1.303 270 M CA 0.368 55.674 55.300 0.011 0.000 1.116 270 M CB 0.905 33.485 32.600 -0.033 0.000 1.632 270 M HN 0.959 nan 8.290 nan 0.000 0.469 271 G N 1.959 110.714 108.800 -0.075 0.000 2.581 271 G HA2 -0.327 3.634 3.960 0.001 0.000 0.291 271 G HA3 -0.327 3.634 3.960 0.001 0.000 0.291 271 G C -0.661 174.263 174.900 0.041 0.000 1.277 271 G CA 0.085 45.019 45.100 -0.277 0.000 0.959 271 G HN 0.896 nan 8.290 nan 0.000 0.554 272 H N 0.449 119.452 119.070 -0.112 0.000 2.685 272 H HA 0.685 5.242 4.556 0.001 0.000 0.307 272 H C 0.229 175.363 175.328 -0.324 0.000 1.017 272 H CA 0.737 56.751 56.048 -0.056 0.000 1.237 272 H CB 0.389 30.244 29.762 0.156 0.000 1.409 272 H HN 1.117 nan 8.280 nan 0.000 0.488 273 A N 4.479 126.914 122.820 -0.641 0.000 2.602 273 A HA 0.548 4.869 4.320 0.001 0.000 0.290 273 A C -1.369 175.669 177.584 -0.909 0.000 1.114 273 A CA -0.829 50.775 52.037 -0.722 0.000 0.683 273 A CB 1.453 20.259 19.000 -0.324 0.000 1.281 273 A HN 0.765 nan 8.150 nan 0.000 0.416 274 H N -0.532 118.415 119.070 -0.205 0.000 2.869 274 H HA 0.584 5.141 4.556 0.001 0.000 0.342 274 H C 0.183 175.471 175.328 -0.065 0.000 1.250 274 H CA -0.165 55.778 56.048 -0.174 0.000 1.217 274 H CB 1.396 30.983 29.762 -0.291 0.000 1.917 274 H HN 0.840 nan 8.280 nan 0.000 0.586 275 S N -0.304 115.470 115.700 0.124 0.000 3.521 275 S HA -0.216 4.255 4.470 0.001 0.000 0.362 275 S C 1.322 175.920 174.600 -0.002 0.000 1.044 275 S CA 1.348 59.586 58.200 0.065 0.000 1.091 275 S CB -1.513 61.735 63.200 0.080 0.000 0.908 275 S HN 1.266 nan 8.310 nan 0.000 0.473 276 G N -0.039 108.745 108.800 -0.027 0.000 2.199 276 G HA2 -0.375 3.586 3.960 0.001 0.000 0.254 276 G HA3 -0.375 3.586 3.960 0.001 0.000 0.254 276 G C 0.124 174.991 174.900 -0.055 0.000 0.982 276 G CA 0.410 45.468 45.100 -0.070 0.000 0.632 276 G HN 0.793 nan 8.290 nan 0.000 0.529 277 M N 1.008 120.579 119.600 -0.049 0.000 2.252 277 M HA 0.421 4.902 4.480 0.001 0.000 0.348 277 M C 1.546 177.812 176.300 -0.058 0.000 1.334 277 M CA 2.088 57.356 55.300 -0.053 0.000 1.071 277 M CB 0.189 32.750 32.600 -0.064 0.000 1.763 277 M HN 1.659 nan 8.290 nan 0.000 0.452 278 G N 3.420 112.200 108.800 -0.034 0.000 2.143 278 G HA2 -0.261 3.700 3.960 0.001 0.000 0.248 278 G HA3 -0.261 3.700 3.960 0.001 0.000 0.248 278 G C -0.421 174.495 174.900 0.026 0.000 0.991 278 G CA 0.357 45.443 45.100 -0.023 0.000 0.689 278 G HN 0.668 nan 8.290 nan 0.000 0.522 279 K N -0.073 120.366 120.400 0.065 0.000 2.323 279 K HA 0.691 5.012 4.320 0.001 0.000 0.259 279 K C 0.017 176.787 176.600 0.283 0.000 0.947 279 K CA -0.541 55.846 56.287 0.167 0.000 0.819 279 K CB 2.959 35.566 32.500 0.178 0.000 1.109 279 K HN 0.652 nan 8.250 nan 0.000 0.429 280 V N -0.968 119.128 119.914 0.303 0.000 3.007 280 V HA 0.542 4.662 4.120 0.001 0.000 0.311 280 V C -0.947 175.240 176.094 0.155 0.000 1.120 280 V CA -1.118 61.365 62.300 0.305 0.000 0.980 280 V CB 1.906 33.813 31.823 0.140 0.000 1.033 280 V HN 0.727 nan 8.190 nan 0.000 0.429 281 K N 1.910 122.290 120.400 -0.033 0.000 2.156 281 K HA 0.768 5.089 4.320 0.001 0.000 0.271 281 K C -1.540 174.944 176.600 -0.194 0.000 0.995 281 K CA -0.561 55.481 56.287 -0.409 0.000 0.890 281 K CB 1.870 33.770 32.500 -1.000 0.000 1.073 281 K HN 0.731 nan 8.250 nan 0.000 0.454 282 V N 4.311 124.159 119.914 -0.111 0.000 2.444 282 V HA 0.145 4.265 4.120 0.001 0.000 0.294 282 V C -0.257 175.842 176.094 0.009 0.000 1.022 282 V CA -0.699 61.608 62.300 0.011 0.000 0.850 282 V CB 1.599 33.550 31.823 0.214 0.000 0.992 282 V HN 0.874 nan 8.190 nan 0.000 0.426 283 D N 2.917 123.255 120.400 -0.104 0.000 2.354 283 D HA 0.090 4.731 4.640 0.001 0.000 0.209 283 D C 0.386 176.465 176.300 -0.368 0.000 1.015 283 D CA 0.651 54.559 54.000 -0.154 0.000 0.867 283 D CB 0.513 41.208 40.800 -0.175 0.000 0.933 283 D HN 0.788 nan 8.370 nan 0.000 0.520 284 N N -1.434 116.894 118.700 -0.621 0.000 2.927 284 N HA 0.036 4.777 4.740 0.001 0.000 0.248 284 N C 0.378 175.296 175.510 -0.987 0.000 1.443 284 N CA -0.635 51.765 53.050 -1.084 0.000 0.870 284 N CB 1.427 39.616 38.487 -0.497 0.000 1.444 284 N HN -0.360 nan 8.380 nan 0.000 0.519 285 Q N 0.146 119.417 119.800 -0.881 0.000 2.062 285 Q HA -0.244 4.097 4.340 0.001 0.000 0.209 285 Q C 1.032 177.007 176.000 -0.042 0.000 0.996 285 Q CA 2.360 58.001 55.803 -0.270 0.000 0.859 285 Q CB -0.623 27.979 28.738 -0.227 0.000 0.920 285 Q HN 0.793 nan 8.270 nan 0.000 0.415 286 H N -0.734 118.287 119.070 -0.082 0.000 2.319 286 H HA -0.113 4.443 4.556 0.001 0.000 0.299 286 H C 1.477 176.793 175.328 -0.020 0.000 1.092 286 H CA 0.948 56.974 56.048 -0.036 0.000 1.302 286 H CB 0.116 29.843 29.762 -0.058 0.000 1.373 286 H HN 0.391 nan 8.280 nan 0.000 0.497 287 D N 0.185 120.630 120.400 0.074 0.000 2.178 287 D HA -0.145 4.495 4.640 0.001 0.000 0.202 287 D C 1.825 178.173 176.300 0.081 0.000 0.974 287 D CA 0.638 54.661 54.000 0.038 0.000 0.841 287 D CB -0.392 40.398 40.800 -0.016 0.000 0.953 287 D HN 0.265 nan 8.370 nan 0.000 0.478 288 F N 1.591 121.532 119.950 -0.016 0.000 2.146 288 F HA -0.159 4.368 4.527 0.001 0.000 0.298 288 F C 2.320 178.129 175.800 0.015 0.000 1.096 288 F CA 1.424 59.450 58.000 0.044 0.000 1.275 288 F CB -0.116 38.979 39.000 0.158 0.000 1.008 288 F HN -0.107 nan 8.300 nan 0.000 0.480 289 Q N -0.153 119.734 119.800 0.144 0.000 2.124 289 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 289 Q C 1.806 177.773 176.000 -0.054 0.000 0.977 289 Q CA 1.686 57.512 55.803 0.039 0.000 0.850 289 Q CB -0.290 28.517 28.738 0.113 0.000 0.901 289 Q HN 0.401 nan 8.270 nan 0.000 0.429 290 D N 0.422 120.801 120.400 -0.035 0.000 2.117 290 D HA -0.122 4.518 4.640 0.001 0.000 0.198 290 D C 1.786 178.020 176.300 -0.110 0.000 0.982 290 D CA 0.844 54.807 54.000 -0.062 0.000 0.828 290 D CB -0.029 40.746 40.800 -0.041 0.000 0.967 290 D HN 0.162 nan 8.370 nan 0.000 0.464 291 I N 1.172 121.655 120.570 -0.144 0.000 2.394 291 I HA -0.153 4.018 4.170 0.001 0.000 0.251 291 I C 2.374 178.335 176.117 -0.260 0.000 1.136 291 I CA 0.509 61.697 61.300 -0.186 0.000 1.425 291 I CB -1.124 36.760 38.000 -0.193 0.000 1.079 291 I HN -0.129 nan 8.210 nan 0.000 0.425 292 A N 0.936 123.544 122.820 -0.353 0.000 1.933 292 A HA -0.192 4.129 4.320 0.001 0.000 0.218 292 A C 2.526 179.995 177.584 -0.191 0.000 1.175 292 A CA 2.048 53.888 52.037 -0.329 0.000 0.628 292 A CB -0.711 18.079 19.000 -0.350 0.000 0.814 292 A HN 0.545 nan 8.150 nan 0.000 0.444 293 S N -0.531 115.069 115.700 -0.167 0.000 2.402 293 S HA -0.087 4.383 4.470 0.001 0.000 0.229 293 S C 1.720 176.203 174.600 -0.194 0.000 1.021 293 S CA 1.319 59.413 58.200 -0.176 0.000 0.974 293 S CB -0.701 62.426 63.200 -0.121 0.000 0.800 293 S HN 0.221 nan 8.310 nan 0.000 0.484 294 V N 1.652 121.471 119.914 -0.159 0.000 2.358 294 V HA -0.100 4.021 4.120 0.001 0.000 0.246 294 V C 2.674 178.678 176.094 -0.149 0.000 1.047 294 V CA 1.506 63.725 62.300 -0.136 0.000 1.035 294 V CB -0.736 31.023 31.823 -0.106 0.000 0.658 294 V HN 0.461 nan 8.190 nan 0.000 0.452 295 V N 0.582 120.404 119.914 -0.154 0.000 2.380 295 V HA -0.318 3.803 4.120 0.001 0.000 0.251 295 V C 2.699 178.704 176.094 -0.149 0.000 1.063 295 V CA 2.088 64.312 62.300 -0.128 0.000 1.055 295 V CB -1.167 30.589 31.823 -0.111 0.000 0.657 295 V HN 0.580 nan 8.190 nan 0.000 0.455 296 A N -0.576 122.069 122.820 -0.292 0.000 1.972 296 A HA -0.126 4.195 4.320 0.001 0.000 0.219 296 A C 2.157 179.575 177.584 -0.276 0.000 1.169 296 A CA 1.607 53.327 52.037 -0.530 0.000 0.635 296 A CB -0.423 17.936 19.000 -1.069 0.000 0.810 296 A HN 0.544 nan 8.150 nan 0.000 0.446 297 L N -0.285 120.815 121.223 -0.204 0.000 2.341 297 L HA -0.070 4.271 4.340 0.001 0.000 0.214 297 L C 2.756 179.562 176.870 -0.107 0.000 1.115 297 L CA 1.447 56.204 54.840 -0.138 0.000 0.820 297 L CB -0.531 41.457 42.059 -0.118 0.000 0.944 297 L HN 0.636 nan 8.230 nan 0.000 0.452 298 T N -3.817 110.672 114.554 -0.109 0.000 3.023 298 T HA -0.081 4.269 4.350 0.001 0.000 0.266 298 T C 0.991 175.639 174.700 -0.088 0.000 1.093 298 T CA 0.003 62.045 62.100 -0.097 0.000 1.129 298 T CB -0.133 68.671 68.868 -0.106 0.000 0.899 298 T HN 0.216 nan 8.240 nan 0.000 0.491 299 K N 1.108 121.463 120.400 -0.076 0.000 3.077 299 K HA -0.152 4.168 4.320 0.001 0.000 0.264 299 K C 0.022 176.595 176.600 -0.045 0.000 1.008 299 K CA 0.771 57.033 56.287 -0.041 0.000 0.740 299 K CB -2.125 30.353 32.500 -0.037 0.000 1.273 299 K HN 0.602 nan 8.250 nan 0.000 0.477 300 T N -1.397 113.114 114.554 -0.072 0.000 2.647 300 T HA 0.530 4.881 4.350 0.001 0.000 0.295 300 T C -1.091 173.554 174.700 -0.092 0.000 1.126 300 T CA -0.840 61.179 62.100 -0.136 0.000 1.040 300 T CB 0.716 69.403 68.868 -0.301 0.000 1.472 300 T HN 0.221 nan 8.240 nan 0.000 0.500 301 Y N 0.427 120.755 120.300 0.047 0.000 2.289 301 Y HA 0.807 5.357 4.550 0.001 0.000 0.332 301 Y C -0.103 175.797 175.900 0.001 0.000 1.324 301 Y CA -0.994 57.095 58.100 -0.019 0.000 1.478 301 Y CB 0.052 38.534 38.460 0.037 0.000 1.378 301 Y HN 0.762 nan 8.280 nan 0.000 0.558 302 A N 0.480 123.444 122.820 0.239 0.000 2.604 302 A HA 0.708 5.029 4.320 0.001 0.000 0.295 302 A C -0.744 176.983 177.584 0.239 0.000 1.067 302 A CA -0.303 51.872 52.037 0.230 0.000 0.683 302 A CB 1.000 20.073 19.000 0.123 0.000 1.281 302 A HN 1.246 nan 8.150 nan 0.000 0.407 303 T N -1.224 113.462 114.554 0.220 0.000 2.916 303 T HA 0.906 5.257 4.350 0.001 0.000 0.292 303 T C -0.314 174.492 174.700 0.177 0.000 1.055 303 T CA -0.132 62.042 62.100 0.125 0.000 1.009 303 T CB 1.837 70.715 68.868 0.016 0.000 1.118 303 T HN 2.220 nan 8.240 nan 0.000 0.497 304 A N 1.703 124.607 122.820 0.140 0.000 2.414 304 A HA 0.834 5.155 4.320 0.001 0.000 0.306 304 A C -0.569 177.045 177.584 0.050 0.000 1.054 304 A CA -0.894 51.263 52.037 0.201 0.000 0.724 304 A CB 1.359 20.625 19.000 0.443 0.000 1.267 304 A HN 1.118 nan 8.150 nan 0.000 0.418 305 E N 1.477 121.701 120.200 0.039 0.000 2.413 305 E HA 0.594 4.945 4.350 0.001 0.000 0.277 305 E C -3.102 173.491 176.600 -0.011 0.000 0.958 305 E CA -2.266 54.127 56.400 -0.012 0.000 0.779 305 E CB 1.797 31.481 29.700 -0.027 0.000 1.278 305 E HN 0.237 nan 8.360 nan 0.000 0.456 306 P HA -0.005 nan 4.420 nan 0.000 0.265 306 P C -0.957 176.314 177.300 -0.047 0.000 1.193 306 P CA 0.026 63.091 63.100 -0.058 0.000 0.765 306 P CB 0.038 31.680 31.700 -0.097 0.000 0.823 307 F N 4.890 124.755 119.950 -0.141 0.000 2.467 307 F HA 0.322 4.850 4.527 0.002 0.000 0.362 307 F C -0.217 175.488 175.800 -0.158 0.000 1.090 307 F CA -0.246 57.657 58.000 -0.162 0.000 1.202 307 F CB 0.015 38.896 39.000 -0.199 0.000 1.113 307 F HN 0.153 nan 8.300 nan 0.000 0.541 308 I N 6.022 126.041 120.570 -0.919 0.000 2.339 308 I HA 0.121 4.292 4.170 0.001 0.000 0.290 308 I C -0.330 175.243 176.117 -0.908 0.000 0.994 308 I CA -0.756 60.092 61.300 -0.754 0.000 1.191 308 I CB 1.083 38.719 38.000 -0.607 0.000 1.343 308 I HN 0.472 nan 8.210 nan 0.000 0.458 309 D N 6.850 126.938 120.400 -0.520 0.000 2.441 309 D HA 0.222 4.863 4.640 0.001 0.000 0.243 309 D C -0.070 176.126 176.300 -0.174 0.000 1.257 309 D CA 0.130 53.984 54.000 -0.244 0.000 1.027 309 D CB 0.544 41.333 40.800 -0.018 0.000 1.084 309 D HN 0.569 nan 8.370 nan 0.000 0.514 310 A N 3.841 126.554 122.820 -0.177 0.000 2.310 310 A HA 0.219 4.539 4.320 0.001 0.000 0.299 310 A C 1.361 178.942 177.584 -0.005 0.000 1.147 310 A CA -0.595 51.382 52.037 -0.100 0.000 0.818 310 A CB 1.025 19.967 19.000 -0.097 0.000 1.096 310 A HN 0.539 nan 8.150 nan 0.000 0.495 311 K N 0.269 120.661 120.400 -0.014 0.000 2.155 311 K HA 0.038 4.359 4.320 0.001 0.000 0.203 311 K C -0.414 176.318 176.600 0.220 0.000 1.052 311 K CA 1.551 57.898 56.287 0.100 0.000 0.948 311 K CB -0.073 32.506 32.500 0.132 0.000 0.728 311 K HN 0.832 nan 8.250 nan 0.000 0.448 312 Y N -1.781 118.603 120.300 0.141 0.000 2.810 312 Y HA 0.244 4.795 4.550 0.001 0.000 0.355 312 Y C -2.230 173.755 175.900 0.141 0.000 1.211 312 Y CA -2.108 56.062 58.100 0.116 0.000 1.112 312 Y CB 0.352 38.865 38.460 0.088 0.000 1.383 312 Y HN 0.023 nan 8.280 nan 0.000 0.458 313 D N 0.459 121.080 120.400 0.368 0.000 2.419 313 D HA 0.664 5.304 4.640 0.001 0.000 0.234 313 D C -1.544 174.976 176.300 0.366 0.000 1.014 313 D CA -1.072 53.092 54.000 0.274 0.000 0.919 313 D CB 2.726 43.624 40.800 0.164 0.000 1.366 313 D HN 0.770 nan 8.370 nan 0.000 0.490 314 V N -0.343 119.742 119.914 0.285 0.000 3.040 314 V HA 0.690 4.811 4.120 0.001 0.000 0.312 314 V C -1.587 174.586 176.094 0.133 0.000 1.115 314 V CA -0.883 61.543 62.300 0.210 0.000 0.998 314 V CB 1.947 33.886 31.823 0.193 0.000 1.042 314 V HN 0.722 nan 8.190 nan 0.000 0.433 315 R N 3.483 124.041 120.500 0.097 0.000 2.514 315 R HA 0.699 5.040 4.340 0.001 0.000 0.296 315 R C -2.054 174.286 176.300 0.066 0.000 1.012 315 R CA -0.462 55.703 56.100 0.108 0.000 0.897 315 R CB 2.143 32.531 30.300 0.146 0.000 1.184 315 R HN 0.629 nan 8.270 nan 0.000 0.440 316 V N 5.547 125.501 119.914 0.067 0.000 2.350 316 V HA 0.248 4.369 4.120 0.001 0.000 0.276 316 V C -0.016 176.160 176.094 0.137 0.000 1.028 316 V CA -0.565 61.772 62.300 0.061 0.000 0.860 316 V CB 1.298 33.171 31.823 0.083 0.000 0.990 316 V HN 0.743 nan 8.190 nan 0.000 0.453 317 Q N 3.888 123.762 119.800 0.123 0.000 2.301 317 Q HA 0.735 5.076 4.340 0.001 0.000 0.267 317 Q C -0.875 175.144 176.000 0.032 0.000 1.035 317 Q CA -1.071 54.792 55.803 0.101 0.000 0.856 317 Q CB 2.656 31.461 28.738 0.111 0.000 1.337 317 Q HN 0.601 nan 8.270 nan 0.000 0.450 318 K N 2.834 123.212 120.400 -0.037 0.000 2.613 318 K HA 0.426 4.746 4.320 0.001 0.000 0.248 318 K C -1.720 174.790 176.600 -0.150 0.000 0.959 318 K CA -0.443 55.710 56.287 -0.225 0.000 0.855 318 K CB 1.167 33.508 32.500 -0.264 0.000 1.143 318 K HN 0.773 nan 8.250 nan 0.000 0.437 319 I N 5.146 125.621 120.570 -0.158 0.000 2.359 319 I HA 0.300 4.471 4.170 0.001 0.000 0.284 319 I C 0.948 177.000 176.117 -0.107 0.000 1.018 319 I CA -0.213 61.037 61.300 -0.084 0.000 1.173 319 I CB 1.173 39.151 38.000 -0.036 0.000 1.326 319 I HN 1.070 nan 8.210 nan 0.000 0.462 320 G N 5.940 114.689 108.800 -0.084 0.000 2.596 320 G HA2 -0.286 3.674 3.960 0.001 0.000 0.304 320 G HA3 -0.286 3.674 3.960 0.001 0.000 0.304 320 G C 0.532 175.359 174.900 -0.122 0.000 1.189 320 G CA 0.031 45.092 45.100 -0.066 0.000 0.986 320 G HN 0.537 nan 8.290 nan 0.000 0.548 321 Q N 1.498 121.246 119.800 -0.086 0.000 2.188 321 Q HA 0.219 4.560 4.340 0.001 0.000 0.212 321 Q C 0.518 176.480 176.000 -0.064 0.000 0.846 321 Q CA -0.139 55.625 55.803 -0.065 0.000 0.989 321 Q CB 0.176 28.941 28.738 0.045 0.000 1.114 321 Q HN 0.560 nan 8.270 nan 0.000 0.488 322 N N 0.389 118.993 118.700 -0.160 0.000 2.408 322 N HA 0.185 4.925 4.740 0.001 0.000 0.280 322 N C -1.430 173.974 175.510 -0.176 0.000 1.002 322 N CA -0.118 52.894 53.050 -0.064 0.000 0.907 322 N CB 0.750 39.216 38.487 -0.034 0.000 1.161 322 N HN -0.138 nan 8.380 nan 0.000 0.488 323 Y N 1.768 122.062 120.300 -0.011 0.000 2.409 323 Y HA 0.489 5.039 4.550 0.000 0.000 0.339 323 Y C 0.181 176.050 175.900 -0.052 0.000 1.033 323 Y CA -0.613 57.481 58.100 -0.010 0.000 1.094 323 Y CB 1.734 40.193 38.460 -0.001 0.000 1.210 323 Y HN 0.217 nan 8.280 nan 0.000 0.456 324 K N 1.382 121.835 120.400 0.089 0.000 2.527 324 K HA 0.878 5.198 4.320 0.001 0.000 0.260 324 K C -1.575 174.965 176.600 -0.099 0.000 0.937 324 K CA -1.093 55.150 56.287 -0.073 0.000 0.826 324 K CB 2.823 35.252 32.500 -0.118 0.000 1.359 324 K HN 0.703 nan 8.250 nan 0.000 0.434 325 A N 2.126 124.795 122.820 -0.251 0.000 2.371 325 A HA 0.749 5.070 4.320 0.001 0.000 0.311 325 A C -1.870 175.499 177.584 -0.359 0.000 1.068 325 A CA -0.522 51.386 52.037 -0.213 0.000 0.744 325 A CB 0.715 19.629 19.000 -0.144 0.000 1.239 325 A HN 0.598 nan 8.150 nan 0.000 0.435 326 Y N 0.644 120.930 120.300 -0.023 0.000 2.477 326 Y HA 0.620 5.171 4.550 0.002 0.000 0.347 326 Y C 0.081 175.974 175.900 -0.013 0.000 0.981 326 Y CA -0.587 57.510 58.100 -0.005 0.000 1.033 326 Y CB 2.453 40.925 38.460 0.019 0.000 1.245 326 Y HN 0.752 nan 8.280 nan 0.000 0.455 327 M N 4.300 123.986 119.600 0.143 0.000 2.336 327 M HA 0.577 5.058 4.480 0.001 0.000 0.342 327 M C -1.241 175.104 176.300 0.075 0.000 1.128 327 M CA -0.612 54.707 55.300 0.031 0.000 1.016 327 M CB 1.286 33.746 32.600 -0.233 0.000 1.665 327 M HN 0.826 nan 8.290 nan 0.000 0.445 328 R N 2.752 123.326 120.500 0.124 0.000 2.561 328 R HA 0.603 4.944 4.340 0.001 0.000 0.297 328 R C -1.686 174.697 176.300 0.138 0.000 0.969 328 R CA -0.319 55.843 56.100 0.103 0.000 0.879 328 R CB 2.154 32.508 30.300 0.090 0.000 1.178 328 R HN 0.777 nan 8.270 nan 0.000 0.445 329 T N 1.705 116.318 114.554 0.098 0.000 2.861 329 T HA 0.243 4.594 4.350 0.001 0.000 0.287 329 T C -0.790 173.959 174.700 0.081 0.000 1.003 329 T CA -0.520 61.650 62.100 0.116 0.000 0.977 329 T CB 1.753 70.683 68.868 0.103 0.000 0.996 329 T HN 0.523 nan 8.240 nan 0.000 0.448 330 S N 1.173 116.925 115.700 0.088 0.000 2.586 330 S HA 0.458 4.929 4.470 0.001 0.000 0.274 330 S C 0.665 175.303 174.600 0.062 0.000 1.281 330 S CA -0.579 57.660 58.200 0.065 0.000 1.035 330 S CB 0.382 63.624 63.200 0.071 0.000 0.962 330 S HN 0.746 nan 8.310 nan 0.000 0.512 331 V N 1.600 121.541 119.914 0.046 0.000 2.925 331 V HA 0.486 4.606 4.120 0.001 0.000 0.361 331 V C 0.239 176.355 176.094 0.036 0.000 1.361 331 V CA 0.193 62.518 62.300 0.042 0.000 1.184 331 V CB -0.208 31.635 31.823 0.033 0.000 1.245 331 V HN 0.830 nan 8.190 nan 0.000 0.575 332 S N -1.565 114.159 115.700 0.040 0.000 2.993 332 S HA 0.496 4.967 4.470 0.001 0.000 0.257 332 S C 1.387 176.015 174.600 0.047 0.000 0.997 332 S CA 0.593 58.814 58.200 0.034 0.000 1.191 332 S CB 0.501 63.713 63.200 0.020 0.000 1.143 332 S HN 2.007 nan 8.310 nan 0.000 0.655 333 G N 2.182 111.021 108.800 0.066 0.000 2.198 333 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 333 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 333 G C -0.357 174.608 174.900 0.109 0.000 1.025 333 G CA -0.014 45.140 45.100 0.090 0.000 0.769 333 G HN 0.542 nan 8.290 nan 0.000 0.507 334 N N 0.568 119.318 118.700 0.084 0.000 2.425 334 N HA 0.236 4.976 4.740 0.001 0.000 0.268 334 N C 1.592 177.165 175.510 0.104 0.000 0.991 334 N CA -0.128 52.949 53.050 0.045 0.000 0.931 334 N CB 0.415 38.874 38.487 -0.047 0.000 1.130 334 N HN 0.497 nan 8.380 nan 0.000 0.493 335 W N 2.843 124.213 121.300 0.118 0.000 2.392 335 W HA 0.015 4.676 4.660 0.001 0.000 0.279 335 W C -0.300 176.302 176.519 0.138 0.000 1.225 335 W CA 0.076 57.529 57.345 0.180 0.000 1.233 335 W CB -0.330 29.321 29.460 0.317 0.000 1.122 335 W HN 0.172 nan 8.180 nan 0.000 0.561 336 K N 2.564 122.619 120.400 -0.575 0.000 2.219 336 K HA 0.077 4.398 4.320 0.001 0.000 0.280 336 K C 1.396 177.871 176.600 -0.209 0.000 1.104 336 K CA 0.442 56.398 56.287 -0.551 0.000 0.925 336 K CB 0.726 32.749 32.500 -0.795 0.000 1.261 336 K HN 0.007 nan 8.250 nan 0.000 0.445 337 T N -1.120 113.392 114.554 -0.070 0.000 3.163 337 T HA -0.097 4.254 4.350 0.001 0.000 0.260 337 T C 1.043 175.727 174.700 -0.026 0.000 1.156 337 T CA 0.726 62.818 62.100 -0.013 0.000 1.072 337 T CB -0.205 68.692 68.868 0.048 0.000 0.937 337 T HN 0.465 nan 8.240 nan 0.000 0.528 338 N N 0.173 118.839 118.700 -0.057 0.000 2.236 338 N HA 0.045 4.786 4.740 0.001 0.000 0.196 338 N C -0.537 174.936 175.510 -0.061 0.000 1.114 338 N CA -0.262 52.762 53.050 -0.042 0.000 0.859 338 N CB 0.221 38.691 38.487 -0.029 0.000 0.982 338 N HN 0.208 nan 8.380 nan 0.000 0.493 339 T N 0.585 115.084 114.554 -0.092 0.000 2.912 339 T HA 0.672 5.023 4.350 0.001 0.000 0.326 339 T C 0.115 174.774 174.700 -0.068 0.000 1.080 339 T CA 0.046 62.090 62.100 -0.094 0.000 1.000 339 T CB 0.928 69.701 68.868 -0.157 0.000 1.008 339 T HN 0.578 nan 8.240 nan 0.000 0.473 340 G N 2.473 111.248 108.800 -0.042 0.000 2.525 340 G HA2 0.055 4.015 3.960 0.001 0.000 0.685 340 G HA3 0.055 4.015 3.960 0.001 0.000 0.685 340 G C -0.194 174.696 174.900 -0.016 0.000 1.290 340 G CA -0.573 44.512 45.100 -0.025 0.000 0.915 340 G HN 1.156 nan 8.290 nan 0.000 0.548 341 S N -0.246 115.450 115.700 -0.007 0.000 2.576 341 S HA 0.870 5.341 4.470 0.001 0.000 0.276 341 S C 0.503 175.104 174.600 0.003 0.000 1.339 341 S CA 1.251 59.450 58.200 -0.003 0.000 1.039 341 S CB 1.515 64.716 63.200 0.001 0.000 0.902 341 S HN 2.527 nan 8.310 nan 0.000 0.516 342 A N 3.079 125.900 122.820 0.003 0.000 2.588 342 A HA 0.742 5.063 4.320 0.001 0.000 0.290 342 A C -0.982 176.608 177.584 0.010 0.000 1.136 342 A CA -0.994 51.051 52.037 0.013 0.000 0.681 342 A CB 1.235 20.244 19.000 0.015 0.000 1.282 342 A HN 0.735 nan 8.150 nan 0.000 0.421 343 M N 1.353 120.965 119.600 0.020 0.000 2.268 343 M HA 0.481 4.962 4.480 0.001 0.000 0.344 343 M C -1.027 175.283 176.300 0.017 0.000 1.106 343 M CA -0.194 55.115 55.300 0.015 0.000 1.010 343 M CB 0.784 33.396 32.600 0.020 0.000 1.649 343 M HN 0.588 nan 8.290 nan 0.000 0.443 344 L N 2.216 123.444 121.223 0.009 0.000 2.317 344 L HA 0.502 4.842 4.340 0.001 0.000 0.281 344 L C -0.426 176.483 176.870 0.065 0.000 1.024 344 L CA -0.491 54.363 54.840 0.023 0.000 0.810 344 L CB 1.948 43.980 42.059 -0.044 0.000 1.240 344 L HN 0.652 nan 8.230 nan 0.000 0.427 345 E N 2.860 123.126 120.200 0.111 0.000 2.265 345 E HA 0.178 4.529 4.350 0.001 0.000 0.262 345 E C -0.970 175.731 176.600 0.168 0.000 0.889 345 E CA -0.496 55.965 56.400 0.101 0.000 0.789 345 E CB 1.604 31.307 29.700 0.005 0.000 1.221 345 E HN 0.454 nan 8.360 nan 0.000 0.414 346 Q N 5.126 125.042 119.800 0.194 0.000 2.332 346 Q HA 0.380 4.720 4.340 0.001 0.000 0.263 346 Q C -0.271 175.684 176.000 -0.076 0.000 0.979 346 Q CA -0.337 55.449 55.803 -0.029 0.000 0.885 346 Q CB 0.572 29.270 28.738 -0.068 0.000 1.218 346 Q HN 0.698 nan 8.270 nan 0.000 0.405 347 I N -0.447 120.041 120.570 -0.136 0.000 2.957 347 I HA 0.785 4.955 4.170 0.001 0.000 0.310 347 I C -0.551 175.530 176.117 -0.060 0.000 1.063 347 I CA -1.505 59.755 61.300 -0.067 0.000 1.033 347 I CB 1.726 39.714 38.000 -0.021 0.000 1.230 347 I HN 0.642 nan 8.210 nan 0.000 0.447 348 A N 4.444 127.246 122.820 -0.031 0.000 2.462 348 A HA 0.428 4.749 4.320 0.001 0.000 0.243 348 A C 0.236 177.823 177.584 0.004 0.000 1.076 348 A CA -0.263 51.753 52.037 -0.036 0.000 0.773 348 A CB 0.217 19.186 19.000 -0.051 0.000 1.010 348 A HN 0.692 nan 8.150 nan 0.000 0.493 349 M N 2.032 121.622 119.600 -0.017 0.000 2.242 349 M HA 0.256 4.737 4.480 0.001 0.000 0.344 349 M C 0.746 176.991 176.300 -0.091 0.000 1.140 349 M CA 0.427 55.732 55.300 0.010 0.000 1.160 349 M CB 0.867 33.442 32.600 -0.042 0.000 1.491 349 M HN 0.946 nan 8.290 nan 0.000 0.459 350 S N 0.840 116.440 115.700 -0.167 0.000 2.677 350 S HA 0.451 4.922 4.470 0.001 0.000 0.304 350 S C 0.286 174.724 174.600 -0.269 0.000 1.108 350 S CA -0.822 57.200 58.200 -0.297 0.000 0.944 350 S CB 1.611 64.482 63.200 -0.548 0.000 1.127 350 S HN 0.592 nan 8.310 nan 0.000 0.511 351 D N 0.438 120.694 120.400 -0.241 0.000 2.178 351 D HA -0.043 4.597 4.640 0.001 0.000 0.202 351 D C 1.874 178.042 176.300 -0.221 0.000 0.974 351 D CA 0.888 54.771 54.000 -0.195 0.000 0.841 351 D CB -0.216 40.498 40.800 -0.143 0.000 0.953 351 D HN 0.624 nan 8.370 nan 0.000 0.478 352 R N -0.323 119.979 120.500 -0.330 0.000 2.070 352 R HA -0.180 4.161 4.340 0.001 0.000 0.232 352 R C 2.040 177.916 176.300 -0.706 0.000 1.138 352 R CA 1.187 57.019 56.100 -0.448 0.000 0.936 352 R CB -0.310 29.669 30.300 -0.534 0.000 0.839 352 R HN 0.130 nan 8.270 nan 0.000 0.429 353 Y N 1.110 120.952 120.300 -0.762 0.000 2.181 353 Y HA -0.182 4.368 4.550 0.001 0.000 0.288 353 Y C 2.348 178.080 175.900 -0.281 0.000 1.146 353 Y CA 1.278 58.932 58.100 -0.742 0.000 1.164 353 Y CB -0.687 37.525 38.460 -0.414 0.000 0.982 353 Y HN 0.156 nan 8.280 nan 0.000 0.515 354 K N 0.048 120.408 120.400 -0.066 0.000 2.057 354 K HA -0.200 4.121 4.320 0.001 0.000 0.207 354 K C 2.101 178.757 176.600 0.094 0.000 1.049 354 K CA 1.223 57.484 56.287 -0.043 0.000 0.931 354 K CB -0.431 31.915 32.500 -0.256 0.000 0.714 354 K HN 0.221 nan 8.250 nan 0.000 0.440 355 L N 0.470 121.733 121.223 0.066 0.000 2.046 355 L HA -0.149 4.191 4.340 0.001 0.000 0.208 355 L C 1.741 178.853 176.870 0.403 0.000 1.077 355 L CA 1.614 56.566 54.840 0.187 0.000 0.747 355 L CB -0.612 41.548 42.059 0.168 0.000 0.896 355 L HN 0.294 nan 8.230 nan 0.000 0.432 356 W N -0.778 120.668 121.300 0.244 0.000 2.315 356 W HA -0.186 4.475 4.660 0.002 0.000 0.323 356 W C 2.823 179.516 176.519 0.290 0.000 1.233 356 W CA 1.525 59.053 57.345 0.305 0.000 1.267 356 W CB -1.552 28.014 29.460 0.177 0.000 1.160 356 W HN 0.061 nan 8.180 nan 0.000 0.474 357 V N 0.557 120.771 119.914 0.500 0.000 2.667 357 V HA -0.193 3.928 4.120 0.001 0.000 0.252 357 V C 1.824 178.095 176.094 0.296 0.000 1.065 357 V CA 2.197 64.713 62.300 0.360 0.000 1.083 357 V CB -0.488 31.531 31.823 0.326 0.000 0.692 357 V HN -0.058 nan 8.190 nan 0.000 0.468 358 D N 0.119 120.706 120.400 0.312 0.000 2.097 358 D HA -0.131 4.509 4.640 0.001 0.000 0.197 358 D C 2.362 178.762 176.300 0.166 0.000 0.984 358 D CA 2.112 56.256 54.000 0.239 0.000 0.826 358 D CB -0.475 40.456 40.800 0.219 0.000 0.973 358 D HN 0.662 nan 8.370 nan 0.000 0.460 359 T N -1.385 113.270 114.554 0.170 0.000 2.746 359 T HA -0.152 4.199 4.350 0.001 0.000 0.267 359 T C 2.403 177.128 174.700 0.040 0.000 1.039 359 T CA 1.147 63.288 62.100 0.067 0.000 1.142 359 T CB -0.939 67.932 68.868 0.006 0.000 0.866 359 T HN 0.110 nan 8.240 nan 0.000 0.444 360 C N 2.389 121.770 119.300 0.135 0.000 2.446 360 C HA 0.073 4.534 4.460 0.001 0.000 0.279 360 C C 3.344 178.402 174.990 0.112 0.000 1.366 360 C CA 0.868 59.955 59.018 0.115 0.000 1.763 360 C CB -1.371 26.499 27.740 0.216 0.000 1.929 360 C HN 0.829 nan 8.230 nan 0.000 0.509 361 S N 0.808 116.585 115.700 0.129 0.000 2.547 361 S HA -0.086 4.385 4.470 0.001 0.000 0.235 361 S C 1.221 175.875 174.600 0.090 0.000 0.980 361 S CA 1.117 59.386 58.200 0.115 0.000 0.941 361 S CB -0.606 62.654 63.200 0.100 0.000 0.763 361 S HN 0.753 nan 8.310 nan 0.000 0.532 362 E N 0.983 121.216 120.200 0.055 0.000 2.447 362 E HA 0.238 4.589 4.350 0.001 0.000 0.195 362 E C 0.859 177.462 176.600 0.005 0.000 1.028 362 E CA -0.082 56.337 56.400 0.032 0.000 0.876 362 E CB 0.000 29.703 29.700 0.004 0.000 0.885 362 E HN 0.827 nan 8.360 nan 0.000 0.500 363 I N -1.712 118.832 120.570 -0.043 0.000 2.938 363 I HA -0.004 4.166 4.170 0.001 0.000 0.285 363 I C -0.249 175.870 176.117 0.003 0.000 1.182 363 I CA -0.605 60.574 61.300 -0.201 0.000 1.388 363 I CB 0.053 37.761 38.000 -0.488 0.000 1.390 363 I HN -0.028 nan 8.210 nan 0.000 0.600 364 F N 3.447 123.476 119.950 0.131 0.000 3.079 364 F HA -0.157 4.371 4.527 0.001 0.000 0.274 364 F C 1.498 177.465 175.800 0.278 0.000 0.940 364 F CA 1.164 59.301 58.000 0.229 0.000 0.932 364 F CB -2.213 36.927 39.000 0.234 0.000 0.891 364 F HN 1.066 nan 8.300 nan 0.000 0.722 365 G N -1.732 107.249 108.800 0.301 0.000 2.199 365 G HA2 0.292 4.252 3.960 0.001 0.000 0.254 365 G HA3 0.292 4.252 3.960 0.001 0.000 0.254 365 G C 0.952 175.948 174.900 0.159 0.000 0.982 365 G CA 0.687 45.910 45.100 0.205 0.000 0.632 365 G HN 2.364 nan 8.290 nan 0.000 0.529 366 G N -1.070 107.834 108.800 0.173 0.000 3.187 366 G HA2 0.340 4.300 3.960 0.001 0.000 0.682 366 G HA3 0.340 4.300 3.960 0.001 0.000 0.682 366 G C -0.610 174.376 174.900 0.143 0.000 1.266 366 G CA -0.297 44.881 45.100 0.130 0.000 0.902 366 G HN 1.187 nan 8.290 nan 0.000 0.589 367 L N 2.784 124.081 121.223 0.124 0.000 2.287 367 L HA 0.416 4.757 4.340 0.001 0.000 0.287 367 L C 0.721 177.623 176.870 0.053 0.000 1.022 367 L CA -1.067 53.830 54.840 0.094 0.000 0.814 367 L CB 1.431 43.553 42.059 0.104 0.000 1.217 367 L HN 0.563 nan 8.230 nan 0.000 0.420 368 D N 2.999 123.423 120.400 0.040 0.000 2.183 368 D HA 0.084 4.725 4.640 0.001 0.000 0.203 368 D C 0.524 176.825 176.300 0.002 0.000 0.969 368 D CA 1.535 55.551 54.000 0.026 0.000 0.842 368 D CB 0.711 41.536 40.800 0.042 0.000 0.957 368 D HN 0.355 nan 8.370 nan 0.000 0.484 369 I N 0.957 121.524 120.570 -0.005 0.000 2.447 369 I HA 0.245 4.416 4.170 0.001 0.000 0.287 369 I C -0.249 175.861 176.117 -0.012 0.000 1.023 369 I CA -0.598 60.695 61.300 -0.012 0.000 1.083 369 I CB 2.172 40.165 38.000 -0.013 0.000 1.245 369 I HN 0.078 nan 8.210 nan 0.000 0.434 370 C N 4.093 123.402 119.300 0.015 0.000 3.306 370 C HA 1.007 5.467 4.460 0.001 0.000 0.335 370 C C -1.139 173.907 174.990 0.093 0.000 1.382 370 C CA -0.412 58.639 59.018 0.055 0.000 1.254 370 C CB 1.243 29.038 27.740 0.092 0.000 1.555 370 C HN 1.026 nan 8.230 nan 0.000 0.463 371 A N 0.467 123.371 122.820 0.141 0.000 2.612 371 A HA 0.833 5.154 4.320 0.001 0.000 0.293 371 A C -1.622 176.072 177.584 0.183 0.000 1.075 371 A CA -0.422 51.708 52.037 0.155 0.000 0.680 371 A CB 1.303 20.386 19.000 0.139 0.000 1.279 371 A HN 1.878 nan 8.150 nan 0.000 0.411 372 V N 1.484 121.509 119.914 0.185 0.000 2.448 372 V HA 0.437 4.558 4.120 0.001 0.000 0.295 372 V C -0.303 175.869 176.094 0.130 0.000 1.025 372 V CA -0.405 61.991 62.300 0.160 0.000 0.859 372 V CB 1.455 33.399 31.823 0.202 0.000 0.988 372 V HN 0.913 nan 8.190 nan 0.000 0.431 373 E N 3.006 123.258 120.200 0.086 0.000 2.175 373 E HA 0.786 5.136 4.350 0.001 0.000 0.278 373 E C -0.409 176.201 176.600 0.016 0.000 0.969 373 E CA -0.478 55.972 56.400 0.083 0.000 0.796 373 E CB 2.168 31.928 29.700 0.100 0.000 1.104 373 E HN 0.838 nan 8.360 nan 0.000 0.395 374 A N 3.348 126.200 122.820 0.052 0.000 2.475 374 A HA 0.603 4.924 4.320 0.001 0.000 0.301 374 A C -1.191 176.453 177.584 0.100 0.000 1.059 374 A CA -0.714 51.326 52.037 0.006 0.000 0.710 374 A CB 0.989 19.951 19.000 -0.064 0.000 1.288 374 A HN 0.547 nan 8.150 nan 0.000 0.408 375 L N 1.446 122.716 121.223 0.079 0.000 2.309 375 L HA 0.422 4.762 4.340 0.001 0.000 0.282 375 L C -0.310 176.615 176.870 0.091 0.000 1.036 375 L CA -0.628 54.254 54.840 0.069 0.000 0.806 375 L CB 1.508 43.561 42.059 -0.009 0.000 1.220 375 L HN 0.906 nan 8.230 nan 0.000 0.429 376 H N 1.760 120.747 119.070 -0.138 0.000 2.623 376 H HA 0.410 4.967 4.556 0.001 0.000 0.299 376 H C 0.325 175.508 175.328 -0.241 0.000 1.052 376 H CA -0.332 55.563 56.048 -0.256 0.000 1.231 376 H CB 1.159 30.454 29.762 -0.778 0.000 1.389 376 H HN 0.701 nan 8.280 nan 0.000 0.469 377 G N 3.246 111.878 108.800 -0.280 0.000 2.614 377 G HA2 -0.024 3.937 3.960 0.001 0.000 0.239 377 G HA3 -0.024 3.937 3.960 0.001 0.000 0.239 377 G C 0.455 175.267 174.900 -0.147 0.000 1.240 377 G CA -0.611 44.389 45.100 -0.167 0.000 0.842 377 G HN 0.770 nan 8.290 nan 0.000 0.584 378 K N -0.234 120.133 120.400 -0.056 0.000 2.288 378 K HA -0.064 4.257 4.320 0.001 0.000 0.201 378 K C 1.519 178.122 176.600 0.006 0.000 1.048 378 K CA 1.214 57.507 56.287 0.010 0.000 0.956 378 K CB 0.176 32.692 32.500 0.026 0.000 0.746 378 K HN 0.656 nan 8.250 nan 0.000 0.461 379 D N -0.690 119.694 120.400 -0.027 0.000 2.336 379 D HA 0.012 4.653 4.640 0.001 0.000 0.229 379 D C 1.035 177.310 176.300 -0.042 0.000 1.061 379 D CA 0.674 54.664 54.000 -0.017 0.000 0.875 379 D CB 0.149 40.941 40.800 -0.012 0.000 0.904 379 D HN 0.230 nan 8.370 nan 0.000 0.525 380 G N 0.064 108.807 108.800 -0.096 0.000 2.199 380 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 380 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 380 G C 0.316 175.042 174.900 -0.291 0.000 0.982 380 G CA -0.129 44.894 45.100 -0.129 0.000 0.632 380 G HN 0.458 nan 8.290 nan 0.000 0.529 381 R N 1.024 121.359 120.500 -0.275 0.000 2.357 381 R HA 0.438 4.779 4.340 0.001 0.000 0.296 381 R C -0.788 175.272 176.300 -0.401 0.000 1.052 381 R CA -0.550 55.377 56.100 -0.288 0.000 0.988 381 R CB 0.631 30.805 30.300 -0.211 0.000 1.025 381 R HN 0.169 nan 8.270 nan 0.000 0.469 382 D N 1.471 121.658 120.400 -0.356 0.000 2.193 382 D HA 0.256 4.896 4.640 0.001 0.000 0.249 382 D C -0.664 175.338 176.300 -0.497 0.000 1.034 382 D CA -0.116 53.767 54.000 -0.195 0.000 0.902 382 D CB 1.402 42.293 40.800 0.152 0.000 1.182 382 D HN 0.454 nan 8.370 nan 0.000 0.436 383 H N 0.240 119.222 119.070 -0.147 0.000 3.108 383 H HA 0.371 4.928 4.556 0.001 0.000 0.329 383 H C -0.261 174.915 175.328 -0.253 0.000 0.978 383 H CA -0.461 55.469 56.048 -0.197 0.000 1.413 383 H CB 0.808 30.486 29.762 -0.140 0.000 1.670 383 H HN 0.153 nan 8.280 nan 0.000 0.512 384 I N 4.556 124.918 120.570 -0.347 0.000 2.556 384 I HA 0.044 4.215 4.170 0.001 0.000 0.284 384 I C 1.212 177.239 176.117 -0.150 0.000 1.114 384 I CA 0.297 61.340 61.300 -0.429 0.000 1.418 384 I CB 0.728 38.213 38.000 -0.857 0.000 1.394 384 I HN 0.744 nan 8.210 nan 0.000 0.552 385 I N 1.751 122.305 120.570 -0.028 0.000 4.327 385 I HA 0.478 4.648 4.170 0.001 0.000 0.331 385 I C 0.263 176.525 176.117 0.241 0.000 1.348 385 I CA 0.017 61.412 61.300 0.160 0.000 1.152 385 I CB 0.637 38.711 38.000 0.122 0.000 1.151 385 I HN 0.655 nan 8.210 nan 0.000 0.410 386 E N 0.405 120.676 120.200 0.118 0.000 2.405 386 E HA 0.371 4.722 4.350 0.001 0.000 0.283 386 E C -2.062 174.619 176.600 0.135 0.000 1.140 386 E CA -0.635 55.865 56.400 0.166 0.000 0.904 386 E CB 2.789 32.610 29.700 0.201 0.000 1.209 386 E HN -0.040 nan 8.360 nan 0.000 0.428 387 V N 3.645 123.672 119.914 0.188 0.000 2.540 387 V HA 0.730 4.851 4.120 0.001 0.000 0.302 387 V C -0.747 175.607 176.094 0.433 0.000 1.035 387 V CA -0.240 62.215 62.300 0.257 0.000 0.873 387 V CB 1.460 33.432 31.823 0.249 0.000 0.992 387 V HN 0.547 nan 8.190 nan 0.000 0.428 388 V N 4.293 124.443 119.914 0.393 0.000 2.881 388 V HA 1.024 5.145 4.120 0.001 0.000 0.316 388 V C 0.559 176.769 176.094 0.194 0.000 1.070 388 V CA 0.229 62.783 62.300 0.422 0.000 0.976 388 V CB 1.182 33.172 31.823 0.279 0.000 1.038 388 V HN 0.960 nan 8.190 nan 0.000 0.446 389 G N 0.992 109.717 108.800 -0.125 0.000 2.773 389 G HA2 0.357 4.318 3.960 0.001 0.000 0.186 389 G HA3 0.357 4.318 3.960 0.001 0.000 0.186 389 G C 1.033 175.831 174.900 -0.171 0.000 1.411 389 G CA 0.177 44.991 45.100 -0.476 0.000 1.054 389 G HN 1.460 nan 8.290 nan 0.000 0.579 390 S N -0.845 114.750 115.700 -0.176 0.000 2.537 390 S HA -0.079 4.391 4.470 0.001 0.000 0.240 390 S C 1.703 176.274 174.600 -0.049 0.000 0.981 390 S CA 1.386 59.538 58.200 -0.079 0.000 0.948 390 S CB -0.294 62.865 63.200 -0.068 0.000 0.759 390 S HN 0.883 nan 8.310 nan 0.000 0.531 391 S N 1.178 116.859 115.700 -0.031 0.000 2.582 391 S HA 0.375 4.846 4.470 0.001 0.000 0.234 391 S C 0.541 175.114 174.600 -0.045 0.000 0.961 391 S CA -0.915 57.246 58.200 -0.065 0.000 0.953 391 S CB -0.826 62.319 63.200 -0.092 0.000 0.800 391 S HN 0.703 nan 8.310 nan 0.000 0.471 392 M N 1.749 121.366 119.600 0.028 0.000 2.239 392 M HA 0.401 4.881 4.480 0.001 0.000 0.348 392 M C -2.511 173.806 176.300 0.027 0.000 1.239 392 M CA -1.415 53.927 55.300 0.069 0.000 1.114 392 M CB -0.416 32.233 32.600 0.083 0.000 1.641 392 M HN -0.103 nan 8.290 nan 0.000 0.453 393 P HA 0.194 nan 4.420 nan 0.000 0.271 393 P C -1.025 176.272 177.300 -0.006 0.000 1.216 393 P CA -0.150 62.945 63.100 -0.008 0.000 0.776 393 P CB 0.723 32.419 31.700 -0.007 0.000 0.881 394 L N 4.050 125.259 121.223 -0.024 0.000 2.349 394 L HA 0.423 4.764 4.340 0.001 0.000 0.275 394 L C 0.955 177.776 176.870 -0.080 0.000 1.115 394 L CA -0.479 54.346 54.840 -0.025 0.000 0.820 394 L CB 0.178 42.224 42.059 -0.022 0.000 1.135 394 L HN 0.412 nan 8.230 nan 0.000 0.445 395 I N -0.874 119.619 120.570 -0.129 0.000 3.239 395 I HA 0.973 5.144 4.170 0.001 0.000 0.314 395 I C 0.403 176.228 176.117 -0.487 0.000 1.126 395 I CA -0.603 60.532 61.300 -0.275 0.000 0.973 395 I CB 1.985 39.798 38.000 -0.311 0.000 1.252 395 I HN 0.688 nan 8.210 nan 0.000 0.463 396 G N 2.531 111.006 108.800 -0.541 0.000 2.642 396 G HA2 -0.227 3.733 3.960 0.001 0.000 0.231 396 G HA3 -0.227 3.733 3.960 0.001 0.000 0.231 396 G C -0.119 174.685 174.900 -0.160 0.000 1.338 396 G CA 0.313 45.107 45.100 -0.510 0.000 0.883 396 G HN 1.230 nan 8.290 nan 0.000 0.570 397 D N -0.829 119.548 120.400 -0.039 0.000 2.388 397 D HA 0.101 4.741 4.640 0.001 0.000 0.221 397 D C 0.560 176.710 176.300 -0.250 0.000 1.133 397 D CA 0.221 54.145 54.000 -0.127 0.000 0.831 397 D CB -0.070 40.634 40.800 -0.160 0.000 0.962 397 D HN 0.553 nan 8.370 nan 0.000 0.502 398 H N 0.658 119.792 119.070 0.106 0.000 2.567 398 H HA 0.202 4.759 4.556 0.002 0.000 0.267 398 H C 1.136 176.502 175.328 0.062 0.000 1.148 398 H CA -0.128 55.982 56.048 0.103 0.000 1.031 398 H CB 0.850 30.708 29.762 0.160 0.000 1.691 398 H HN 0.252 nan 8.280 nan 0.000 0.588 399 Q N 0.357 120.208 119.800 0.085 0.000 2.124 399 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 399 Q C 1.762 177.759 176.000 -0.004 0.000 0.977 399 Q CA 1.392 57.209 55.803 0.023 0.000 0.850 399 Q CB 0.318 29.040 28.738 -0.028 0.000 0.901 399 Q HN 0.445 nan 8.270 nan 0.000 0.429 400 D N 0.705 121.123 120.400 0.029 0.000 2.178 400 D HA -0.197 4.444 4.640 0.001 0.000 0.202 400 D C 1.699 178.046 176.300 0.079 0.000 0.974 400 D CA 0.859 54.896 54.000 0.062 0.000 0.841 400 D CB 0.210 41.075 40.800 0.109 0.000 0.953 400 D HN 0.304 nan 8.370 nan 0.000 0.478 401 E N 0.129 120.391 120.200 0.103 0.000 2.072 401 E HA -0.168 4.183 4.350 0.001 0.000 0.191 401 E C 1.523 178.160 176.600 0.060 0.000 0.985 401 E CA 1.013 57.476 56.400 0.105 0.000 0.801 401 E CB 0.146 29.944 29.700 0.165 0.000 0.750 401 E HN 0.158 nan 8.360 nan 0.000 0.452 402 D N 0.752 121.188 120.400 0.060 0.000 2.123 402 D HA -0.153 4.487 4.640 0.001 0.000 0.196 402 D C 1.807 178.111 176.300 0.008 0.000 0.992 402 D CA 1.129 55.154 54.000 0.041 0.000 0.833 402 D CB -0.086 40.751 40.800 0.061 0.000 0.954 402 D HN 0.185 nan 8.370 nan 0.000 0.455 403 K N 0.296 120.642 120.400 -0.090 0.000 2.097 403 K HA -0.117 4.204 4.320 0.001 0.000 0.206 403 K C 2.245 178.773 176.600 -0.119 0.000 1.049 403 K CA 0.887 57.037 56.287 -0.228 0.000 0.933 403 K CB -0.058 31.880 32.500 -0.936 0.000 0.717 403 K HN 0.211 nan 8.250 nan 0.000 0.442 404 Q N 0.527 120.300 119.800 -0.043 0.000 2.172 404 Q HA -0.051 4.290 4.340 0.001 0.000 0.200 404 Q C 2.113 178.110 176.000 -0.004 0.000 0.964 404 Q CA 0.879 56.699 55.803 0.029 0.000 0.855 404 Q CB 0.021 28.806 28.738 0.079 0.000 0.918 404 Q HN 0.285 nan 8.270 nan 0.000 0.444 405 L N 0.135 121.362 121.223 0.007 0.000 2.093 405 L HA -0.184 4.157 4.340 0.001 0.000 0.208 405 L C 2.172 179.042 176.870 -0.000 0.000 1.085 405 L CA 0.941 55.782 54.840 0.003 0.000 0.755 405 L CB -0.234 41.829 42.059 0.008 0.000 0.904 405 L HN 0.257 nan 8.230 nan 0.000 0.435 406 I N -1.257 119.328 120.570 0.025 0.000 2.315 406 I HA -0.241 3.930 4.170 0.001 0.000 0.248 406 I C 2.389 178.503 176.117 -0.005 0.000 1.117 406 I CA 0.766 62.088 61.300 0.037 0.000 1.404 406 I CB -0.129 37.939 38.000 0.114 0.000 1.071 406 I HN 0.005 nan 8.210 nan 0.000 0.419 407 V N 0.656 120.510 119.914 -0.101 0.000 2.295 407 V HA -0.311 3.810 4.120 0.001 0.000 0.246 407 V C 2.482 178.493 176.094 -0.138 0.000 1.049 407 V CA 2.103 64.173 62.300 -0.384 0.000 1.024 407 V CB -0.551 30.896 31.823 -0.625 0.000 0.648 407 V HN 0.470 nan 8.190 nan 0.000 0.447 408 E N -0.277 119.873 120.200 -0.084 0.000 2.070 408 E HA -0.294 4.057 4.350 0.001 0.000 0.197 408 E C 2.189 178.775 176.600 -0.024 0.000 1.004 408 E CA 1.901 58.277 56.400 -0.040 0.000 0.805 408 E CB -0.160 29.525 29.700 -0.026 0.000 0.744 408 E HN 0.443 nan 8.360 nan 0.000 0.451 409 L N 0.303 121.516 121.223 -0.016 0.000 1.994 409 L HA -0.153 4.188 4.340 0.001 0.000 0.208 409 L C 2.299 179.157 176.870 -0.019 0.000 1.071 409 L CA 1.456 56.291 54.840 -0.008 0.000 0.745 409 L CB -0.575 41.485 42.059 0.002 0.000 0.892 409 L HN 0.024 nan 8.230 nan 0.000 0.431 410 V N -0.998 118.914 119.914 -0.003 0.000 2.295 410 V HA -0.274 3.847 4.120 0.001 0.000 0.246 410 V C 2.542 178.526 176.094 -0.183 0.000 1.049 410 V CA 1.665 63.919 62.300 -0.077 0.000 1.024 410 V CB -0.455 31.422 31.823 0.090 0.000 0.648 410 V HN 0.368 nan 8.190 nan 0.000 0.447 411 V N 0.709 120.614 119.914 -0.015 0.000 2.332 411 V HA -0.273 3.848 4.120 0.001 0.000 0.248 411 V C 2.341 178.360 176.094 -0.125 0.000 1.055 411 V CA 2.246 64.518 62.300 -0.047 0.000 1.038 411 V CB -0.856 30.984 31.823 0.028 0.000 0.651 411 V HN 0.585 nan 8.190 nan 0.000 0.450 412 N N -0.008 118.640 118.700 -0.088 0.000 2.166 412 N HA -0.132 4.609 4.740 0.001 0.000 0.186 412 N C 1.824 177.281 175.510 -0.088 0.000 1.019 412 N CA 1.065 54.069 53.050 -0.078 0.000 0.856 412 N CB -0.278 38.187 38.487 -0.037 0.000 0.993 412 N HN 0.401 nan 8.380 nan 0.000 0.426 413 K N 0.761 121.097 120.400 -0.107 0.000 2.097 413 K HA 0.066 4.387 4.320 0.001 0.000 0.205 413 K C 2.038 178.562 176.600 -0.126 0.000 1.050 413 K CA 0.587 56.843 56.287 -0.052 0.000 0.938 413 K CB -0.222 32.305 32.500 0.045 0.000 0.718 413 K HN 0.299 nan 8.250 nan 0.000 0.442 414 M N 0.288 119.637 119.600 -0.419 0.000 2.175 414 M HA -0.122 4.359 4.480 0.001 0.000 0.264 414 M C 1.992 178.201 176.300 -0.152 0.000 1.063 414 M CA 1.479 56.548 55.300 -0.385 0.000 1.119 414 M CB -0.525 31.770 32.600 -0.508 0.000 1.377 414 M HN 0.035 nan 8.290 nan 0.000 0.415 415 T N 0.359 114.798 114.554 -0.192 0.000 2.759 415 T HA -0.167 4.183 4.350 0.001 0.000 0.269 415 T C 0.907 175.552 174.700 -0.092 0.000 1.042 415 T CA 1.018 62.959 62.100 -0.264 0.000 1.140 415 T CB -0.273 68.396 68.868 -0.332 0.000 0.864 415 T HN 0.481 nan 8.240 nan 0.000 0.455 416 Q N 1.436 121.225 119.800 -0.019 0.000 3.004 416 Q HA 0.525 4.866 4.340 0.001 0.000 0.256 416 Q C -0.141 175.910 176.000 0.086 0.000 1.387 416 Q CA -0.432 55.402 55.803 0.051 0.000 0.962 416 Q CB -0.189 28.583 28.738 0.056 0.000 1.676 416 Q HN 0.493 nan 8.270 nan 0.000 0.568 417 A N 0.000 122.877 122.820 0.095 0.000 2.254 417 A HA 0.000 4.321 4.320 0.001 0.000 0.244 417 A CA 0.000 52.102 52.037 0.108 0.000 0.836 417 A CB 0.000 19.084 19.000 0.140 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486