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 3gtj_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQDKVN F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 E N 0.120 120.309 120.200 -0.018 0.000 2.233 3 E HA 0.664 5.019 4.350 0.008 0.000 0.223 3 E C -0.262 176.329 176.600 -0.016 0.000 1.048 3 E CA 0.070 56.459 56.400 -0.018 0.000 0.883 3 E CB 0.499 30.187 29.700 -0.021 0.000 1.925 3 E HN 0.131 nan 8.360 nan 0.000 0.460 4 E N -1.164 119.027 120.200 -0.016 0.000 2.562 4 E HA 0.357 4.711 4.350 0.008 0.000 0.214 4 E C 0.665 177.256 176.600 -0.015 0.000 0.979 4 E CA 0.179 56.571 56.400 -0.014 0.000 1.002 4 E CB 0.997 30.690 29.700 -0.012 0.000 1.048 4 E HN 0.342 nan 8.360 nan 0.000 0.488 5 G N 0.704 109.493 108.800 -0.018 0.000 3.175 5 G HA2 0.488 4.452 3.960 0.008 0.000 0.153 5 G HA3 0.488 4.452 3.960 0.008 0.000 0.153 5 G C -2.325 172.561 174.900 -0.024 0.000 1.216 5 G CA -1.721 43.367 45.100 -0.021 0.000 0.943 5 G HN -0.077 nan 8.290 nan 0.000 0.611 6 P HA 0.075 nan 4.420 nan 0.000 0.264 6 P C -0.903 176.377 177.300 -0.032 0.000 1.173 6 P CA 0.701 63.780 63.100 -0.035 0.000 0.761 6 P CB 0.363 32.037 31.700 -0.044 0.000 0.794 7 Q N 2.015 121.797 119.800 -0.029 0.000 2.401 7 Q HA 0.316 4.660 4.340 0.008 0.000 0.260 7 Q C -0.688 175.298 176.000 -0.024 0.000 1.034 7 Q CA -0.610 55.176 55.803 -0.028 0.000 0.737 7 Q CB 1.330 30.052 28.738 -0.025 0.000 1.227 7 Q HN 0.153 nan 8.270 nan 0.000 0.488 8 V N 2.801 122.698 119.914 -0.029 0.000 2.686 8 V HA 0.459 4.584 4.120 0.008 0.000 0.295 8 V C 0.198 176.281 176.094 -0.019 0.000 1.057 8 V CA -0.487 61.805 62.300 -0.012 0.000 1.012 8 V CB 1.084 32.858 31.823 -0.082 0.000 1.006 8 V HN 0.602 nan 8.190 nan 0.000 0.477 9 K N 4.005 124.412 120.400 0.011 0.000 2.601 9 K HA 0.590 4.915 4.320 0.008 0.000 0.249 9 K C -1.432 175.192 176.600 0.040 0.000 0.966 9 K CA -0.728 55.556 56.287 -0.004 0.000 0.827 9 K CB 1.653 34.133 32.500 -0.034 0.000 1.178 9 K HN 0.359 nan 8.250 nan 0.000 0.437 10 I N 3.584 124.174 120.570 0.033 0.000 2.472 10 I HA 0.190 4.364 4.170 0.008 0.000 0.290 10 I C 1.401 177.548 176.117 0.049 0.000 1.016 10 I CA -0.561 60.785 61.300 0.075 0.000 1.348 10 I CB 0.716 38.738 38.000 0.037 0.000 1.417 10 I HN 0.820 nan 8.210 nan 0.000 0.521 11 R N 4.165 124.705 120.500 0.067 0.000 2.064 11 R HA 0.338 4.683 4.340 0.008 0.000 0.210 11 R C -0.145 176.200 176.300 0.074 0.000 1.221 11 R CA -0.039 56.098 56.100 0.061 0.000 1.055 11 R CB 0.131 30.471 30.300 0.067 0.000 0.946 11 R HN 0.568 nan 8.270 nan 0.000 0.459 12 E N 0.214 120.467 120.200 0.088 0.000 2.266 12 E HA 0.709 5.064 4.350 0.008 0.000 0.268 12 E C -1.643 175.008 176.600 0.085 0.000 0.879 12 E CA -0.731 55.717 56.400 0.080 0.000 0.762 12 E CB 2.449 32.198 29.700 0.081 0.000 1.199 12 E HN 0.451 nan 8.360 nan 0.000 0.422 13 A N 1.556 124.415 122.820 0.065 0.000 2.594 13 A HA 0.729 5.054 4.320 0.008 0.000 0.296 13 A C -0.921 176.689 177.584 0.044 0.000 1.061 13 A CA -0.585 51.489 52.037 0.062 0.000 0.689 13 A CB 1.360 20.394 19.000 0.057 0.000 1.280 13 A HN 0.608 nan 8.150 nan 0.000 0.406 14 S N 0.664 116.390 115.700 0.043 0.000 2.903 14 S HA 0.584 5.059 4.470 0.008 0.000 0.314 14 S C 0.452 175.069 174.600 0.029 0.000 1.177 14 S CA -0.421 57.799 58.200 0.032 0.000 0.859 14 S CB 0.639 63.859 63.200 0.033 0.000 1.265 14 S HN 0.523 nan 8.310 nan 0.000 0.584 15 K N 0.742 121.156 120.400 0.024 0.000 2.281 15 K HA 0.036 4.361 4.320 0.008 0.000 0.203 15 K C 0.141 176.756 176.600 0.026 0.000 1.046 15 K CA 1.821 58.120 56.287 0.020 0.000 0.938 15 K CB -0.177 32.333 32.500 0.017 0.000 0.737 15 K HN 0.480 nan 8.250 nan 0.000 0.458 16 D N -1.768 118.651 120.400 0.033 0.000 2.490 16 D HA 0.111 4.756 4.640 0.008 0.000 0.246 16 D C -0.585 175.746 176.300 0.052 0.000 1.196 16 D CA -0.008 54.016 54.000 0.039 0.000 0.812 16 D CB 0.396 41.217 40.800 0.035 0.000 1.191 16 D HN 0.075 nan 8.370 nan 0.000 0.531 17 N N 0.194 118.928 118.700 0.057 0.000 2.249 17 N HA 0.427 5.172 4.740 0.008 0.000 0.296 17 N C -1.287 174.280 175.510 0.096 0.000 1.051 17 N CA -0.490 52.605 53.050 0.076 0.000 0.815 17 N CB 3.322 41.850 38.487 0.069 0.000 1.487 17 N HN -0.325 nan 8.380 nan 0.000 0.475 18 V N 0.776 120.776 119.914 0.143 0.000 2.320 18 V HA 0.235 4.360 4.120 0.008 0.000 0.268 18 V C -0.781 175.519 176.094 0.345 0.000 1.021 18 V CA -0.729 61.703 62.300 0.220 0.000 0.813 18 V CB 0.928 32.890 31.823 0.232 0.000 1.054 18 V HN 0.610 nan 8.190 nan 0.000 0.444 19 D N 5.140 125.687 120.400 0.244 0.000 2.347 19 D HA 0.602 5.247 4.640 0.008 0.000 0.235 19 D C -0.659 175.776 176.300 0.225 0.000 1.149 19 D CA 0.058 54.159 54.000 0.169 0.000 0.850 19 D CB 0.793 41.661 40.800 0.112 0.000 1.061 19 D HN 0.481 nan 8.370 nan 0.000 0.487 20 F N 1.984 121.926 119.950 -0.013 0.000 2.654 20 F HA 0.519 5.050 4.527 0.007 0.000 0.308 20 F C -1.287 174.438 175.800 -0.125 0.000 1.108 20 F CA -1.315 56.644 58.000 -0.067 0.000 0.957 20 F CB 0.948 39.912 39.000 -0.060 0.000 1.309 20 F HN -0.100 nan 8.300 nan 0.000 0.446 21 I N 3.857 124.373 120.570 -0.091 0.000 2.315 21 I HA 0.259 4.434 4.170 0.008 0.000 0.291 21 I C -0.308 175.769 176.117 -0.066 0.000 1.006 21 I CA -0.563 60.559 61.300 -0.296 0.000 1.265 21 I CB 1.437 39.187 38.000 -0.416 0.000 1.387 21 I HN 0.786 nan 8.210 nan 0.000 0.475 22 L N 6.218 127.398 121.223 -0.073 0.000 2.422 22 L HA 0.211 4.556 4.340 0.008 0.000 0.256 22 L C 0.460 177.316 176.870 -0.022 0.000 1.202 22 L CA 0.035 54.893 54.840 0.030 0.000 1.119 22 L CB 0.013 42.081 42.059 0.014 0.000 1.383 22 L HN 0.648 nan 8.230 nan 0.000 0.411 23 S N 2.379 118.058 115.700 -0.036 0.000 2.579 23 S HA 0.004 4.479 4.470 0.008 0.000 0.275 23 S C 0.720 175.315 174.600 -0.008 0.000 1.345 23 S CA -0.215 57.969 58.200 -0.026 0.000 1.031 23 S CB 0.520 63.695 63.200 -0.042 0.000 0.892 23 S HN 0.775 nan 8.310 nan 0.000 0.529 24 N N 0.335 119.044 118.700 0.016 0.000 2.671 24 N HA -0.164 4.580 4.740 0.008 0.000 0.261 24 N C -0.920 174.584 175.510 -0.010 0.000 1.053 24 N CA 0.783 53.839 53.050 0.009 0.000 0.732 24 N CB -1.521 36.963 38.487 -0.005 0.000 0.887 24 N HN 0.540 nan 8.380 nan 0.000 0.546 25 V N -1.486 118.422 119.914 -0.009 0.000 3.049 25 V HA 0.565 4.689 4.120 0.008 0.000 0.309 25 V C 0.318 176.388 176.094 -0.040 0.000 1.148 25 V CA -1.340 60.920 62.300 -0.066 0.000 0.990 25 V CB 1.858 33.574 31.823 -0.179 0.000 1.039 25 V HN 0.226 nan 8.190 nan 0.000 0.430 26 D N 0.719 121.091 120.400 -0.047 0.000 2.443 26 D HA 0.110 4.754 4.640 0.008 0.000 0.239 26 D C 0.752 177.015 176.300 -0.061 0.000 1.136 26 D CA 0.189 54.178 54.000 -0.018 0.000 0.879 26 D CB 1.530 42.322 40.800 -0.014 0.000 1.195 26 D HN 0.705 nan 8.370 nan 0.000 0.443 27 L N 4.775 126.027 121.223 0.048 0.000 1.955 27 L HA -0.145 4.199 4.340 0.008 0.000 0.213 27 L C 2.227 179.115 176.870 0.030 0.000 1.072 27 L CA 2.508 57.410 54.840 0.103 0.000 0.755 27 L CB -0.788 41.367 42.059 0.161 0.000 0.888 27 L HN 0.580 nan 8.230 nan 0.000 0.432 28 A N -0.588 122.257 122.820 0.042 0.000 2.038 28 A HA -0.388 3.937 4.320 0.008 0.000 0.224 28 A C 2.333 179.921 177.584 0.007 0.000 1.190 28 A CA 2.828 54.885 52.037 0.033 0.000 0.668 28 A CB -0.879 18.137 19.000 0.026 0.000 0.820 28 A HN 0.709 nan 8.150 nan 0.000 0.474 29 M N -0.957 118.621 119.600 -0.036 0.000 2.074 29 M HA 0.056 4.541 4.480 0.008 0.000 0.258 29 M C 2.383 178.640 176.300 -0.072 0.000 1.083 29 M CA 1.715 56.981 55.300 -0.057 0.000 1.128 29 M CB -0.325 32.224 32.600 -0.086 0.000 1.301 29 M HN 0.391 nan 8.290 nan 0.000 0.417 30 A N 0.512 123.213 122.820 -0.198 0.000 1.971 30 A HA -0.308 4.017 4.320 0.008 0.000 0.222 30 A C 1.733 179.370 177.584 0.087 0.000 1.182 30 A CA 2.611 54.515 52.037 -0.222 0.000 0.649 30 A CB -1.579 16.958 19.000 -0.772 0.000 0.818 30 A HN 0.780 nan 8.150 nan 0.000 0.458 31 N N -0.374 118.421 118.700 0.160 0.000 2.047 31 N HA -0.117 4.627 4.740 0.008 0.000 0.193 31 N C 1.800 177.372 175.510 0.103 0.000 1.055 31 N CA 1.983 55.148 53.050 0.193 0.000 0.847 31 N CB -0.413 38.152 38.487 0.129 0.000 1.038 31 N HN 0.268 nan 8.380 nan 0.000 0.427 32 S N -0.169 115.565 115.700 0.058 0.000 2.441 32 S HA -0.150 4.325 4.470 0.008 0.000 0.242 32 S C 1.695 176.321 174.600 0.044 0.000 1.018 32 S CA 0.800 59.024 58.200 0.040 0.000 0.988 32 S CB -0.459 62.755 63.200 0.023 0.000 0.778 32 S HN 0.350 nan 8.310 nan 0.000 0.498 33 L N 2.074 123.328 121.223 0.052 0.000 2.027 33 L HA -0.066 4.279 4.340 0.008 0.000 0.206 33 L C 2.435 179.359 176.870 0.090 0.000 1.074 33 L CA 1.732 56.607 54.840 0.058 0.000 0.745 33 L CB -0.411 41.676 42.059 0.047 0.000 0.898 33 L HN 0.301 nan 8.230 nan 0.000 0.433 34 R N -0.686 119.893 120.500 0.130 0.000 2.115 34 R HA -0.114 4.231 4.340 0.008 0.000 0.226 34 R C 2.171 178.527 176.300 0.094 0.000 1.100 34 R CA 1.269 57.456 56.100 0.145 0.000 0.980 34 R CB -0.407 30.024 30.300 0.219 0.000 0.875 34 R HN 0.311 nan 8.270 nan 0.000 0.445 35 R N 0.752 121.294 120.500 0.069 0.000 2.057 35 R HA -0.035 4.309 4.340 0.008 0.000 0.229 35 R C 2.491 178.821 176.300 0.049 0.000 1.136 35 R CA 1.271 57.400 56.100 0.048 0.000 0.952 35 R CB -0.890 29.430 30.300 0.033 0.000 0.848 35 R HN 0.102 nan 8.270 nan 0.000 0.430 36 V N 1.638 121.580 119.914 0.046 0.000 2.380 36 V HA -0.312 3.812 4.120 0.008 0.000 0.251 36 V C 2.177 178.300 176.094 0.049 0.000 1.063 36 V CA 1.804 64.128 62.300 0.041 0.000 1.055 36 V CB -0.271 31.571 31.823 0.032 0.000 0.657 36 V HN 0.340 nan 8.190 nan 0.000 0.455 37 M N -0.834 118.801 119.600 0.060 0.000 2.180 37 M HA -0.194 4.291 4.480 0.008 0.000 0.260 37 M C 2.075 178.417 176.300 0.070 0.000 1.071 37 M CA 2.782 58.123 55.300 0.068 0.000 1.096 37 M CB -0.406 32.247 32.600 0.087 0.000 1.276 37 M HN 0.308 nan 8.290 nan 0.000 0.426 38 I N -0.029 120.585 120.570 0.072 0.000 2.121 38 I HA -0.288 3.887 4.170 0.008 0.000 0.243 38 I C 1.169 177.330 176.117 0.074 0.000 1.047 38 I CA 1.979 63.322 61.300 0.071 0.000 1.308 38 I CB -1.221 36.815 38.000 0.061 0.000 1.015 38 I HN 0.515 nan 8.210 nan 0.000 0.410 39 A N -0.703 122.158 122.820 0.069 0.000 3.448 39 A HA 0.469 4.794 4.320 0.008 0.000 0.232 39 A C 0.713 178.336 177.584 0.065 0.000 1.018 39 A CA -0.400 51.683 52.037 0.077 0.000 0.996 39 A CB 0.291 19.338 19.000 0.079 0.000 1.283 39 A HN 0.323 nan 8.150 nan 0.000 0.586 40 E N -0.310 119.924 120.200 0.056 0.000 2.640 40 E HA 0.174 4.529 4.350 0.008 0.000 0.197 40 E C 0.437 177.059 176.600 0.036 0.000 0.925 40 E CA -0.064 56.360 56.400 0.041 0.000 1.604 40 E CB 0.412 30.131 29.700 0.032 0.000 1.769 40 E HN 0.822 nan 8.360 nan 0.000 0.965 41 I N 1.240 121.834 120.570 0.039 0.000 2.692 41 I HA 0.272 4.446 4.170 0.008 0.000 0.284 41 I C -2.438 173.689 176.117 0.017 0.000 1.159 41 I CA -1.821 59.497 61.300 0.030 0.000 1.423 41 I CB 0.055 38.074 38.000 0.032 0.000 1.380 41 I HN -0.222 nan 8.210 nan 0.000 0.580 42 P HA 0.514 nan 4.420 nan 0.000 0.281 42 P C -0.687 176.575 177.300 -0.064 0.000 1.264 42 P CA -0.323 62.729 63.100 -0.080 0.000 0.824 42 P CB 1.515 33.136 31.700 -0.132 0.000 1.092 43 T N -0.015 114.482 114.554 -0.095 0.000 2.769 43 T HA 0.466 4.821 4.350 0.008 0.000 0.306 43 T C -1.556 173.192 174.700 0.079 0.000 1.400 43 T CA -0.394 61.725 62.100 0.032 0.000 1.007 43 T CB 0.779 69.744 68.868 0.162 0.000 1.392 43 T HN 0.221 nan 8.240 nan 0.000 0.500 44 L N 1.940 123.246 121.223 0.139 0.000 2.317 44 L HA 0.899 5.244 4.340 0.008 0.000 0.281 44 L C -0.785 176.214 176.870 0.214 0.000 1.024 44 L CA -0.044 54.904 54.840 0.181 0.000 0.810 44 L CB 0.929 43.016 42.059 0.046 0.000 1.240 44 L HN 0.846 nan 8.230 nan 0.000 0.427 45 A N 5.125 128.089 122.820 0.240 0.000 2.566 45 A HA 0.565 4.890 4.320 0.008 0.000 0.297 45 A C -0.922 176.585 177.584 -0.128 0.000 1.059 45 A CA -0.749 51.237 52.037 -0.086 0.000 0.691 45 A CB 0.816 19.551 19.000 -0.442 0.000 1.282 45 A HN 0.546 nan 8.150 nan 0.000 0.401 46 I N 1.383 121.856 120.570 -0.162 0.000 2.919 46 I HA -0.011 4.164 4.170 0.008 0.000 0.303 46 I C 0.404 176.401 176.117 -0.199 0.000 1.221 46 I CA 1.202 62.415 61.300 -0.145 0.000 1.444 46 I CB -0.015 37.896 38.000 -0.149 0.000 1.331 46 I HN 0.836 nan 8.210 nan 0.000 0.572 47 D N 2.782 123.122 120.400 -0.100 0.000 2.651 47 D HA 0.138 4.782 4.640 0.008 0.000 0.280 47 D C -0.478 175.810 176.300 -0.021 0.000 1.496 47 D CA 0.056 54.008 54.000 -0.079 0.000 0.792 47 D CB 0.528 41.383 40.800 0.092 0.000 1.144 47 D HN 0.529 nan 8.370 nan 0.000 0.470 48 S N -0.095 115.582 115.700 -0.037 0.000 2.582 48 S HA 0.435 4.909 4.470 0.008 0.000 0.296 48 S C -1.785 172.797 174.600 -0.030 0.000 1.118 48 S CA -0.574 57.618 58.200 -0.013 0.000 0.947 48 S CB 0.606 63.816 63.200 0.016 0.000 1.131 48 S HN -0.087 nan 8.310 nan 0.000 0.453 49 V N 4.342 124.243 119.914 -0.020 0.000 2.448 49 V HA 0.605 4.730 4.120 0.008 0.000 0.295 49 V C -0.460 175.633 176.094 -0.002 0.000 1.025 49 V CA -0.703 61.584 62.300 -0.021 0.000 0.859 49 V CB 1.674 33.481 31.823 -0.027 0.000 0.988 49 V HN 0.875 nan 8.190 nan 0.000 0.431 50 E N 2.942 123.141 120.200 -0.001 0.000 2.145 50 E HA 0.569 4.923 4.350 0.008 0.000 0.270 50 E C -1.146 175.460 176.600 0.009 0.000 0.906 50 E CA -0.554 55.852 56.400 0.010 0.000 0.761 50 E CB 2.388 32.098 29.700 0.017 0.000 1.116 50 E HN 0.466 nan 8.360 nan 0.000 0.408 51 V N 3.616 123.538 119.914 0.014 0.000 2.350 51 V HA 0.071 4.196 4.120 0.008 0.000 0.276 51 V C 1.037 177.142 176.094 0.018 0.000 1.028 51 V CA -0.099 62.210 62.300 0.015 0.000 0.860 51 V CB 1.242 33.076 31.823 0.018 0.000 0.990 51 V HN 0.824 nan 8.190 nan 0.000 0.453 52 E N 3.572 123.783 120.200 0.018 0.000 2.024 52 E HA 0.010 4.365 4.350 0.008 0.000 0.190 52 E C 0.530 177.145 176.600 0.024 0.000 0.974 52 E CA 1.215 57.627 56.400 0.020 0.000 0.810 52 E CB 0.462 30.174 29.700 0.019 0.000 0.775 52 E HN 0.806 nan 8.360 nan 0.000 0.453 53 T N -0.805 113.767 114.554 0.029 0.000 2.916 53 T HA 0.450 4.805 4.350 0.008 0.000 0.305 53 T C -1.000 173.722 174.700 0.035 0.000 1.119 53 T CA -1.059 61.061 62.100 0.034 0.000 1.008 53 T CB 1.612 70.505 68.868 0.043 0.000 1.129 53 T HN 0.104 nan 8.240 nan 0.000 0.480 54 N N 1.220 119.940 118.700 0.033 0.000 2.653 54 N HA 0.260 5.005 4.740 0.008 0.000 0.261 54 N C -0.160 175.365 175.510 0.026 0.000 1.216 54 N CA -0.414 52.653 53.050 0.029 0.000 0.784 54 N CB 1.224 39.728 38.487 0.028 0.000 1.327 54 N HN 0.861 nan 8.380 nan 0.000 0.539 55 T N -0.731 113.837 114.554 0.023 0.000 3.258 55 T HA 0.216 4.571 4.350 0.008 0.000 0.259 55 T C 0.753 175.452 174.700 -0.000 0.000 0.963 55 T CA -0.199 61.909 62.100 0.013 0.000 0.919 55 T CB -0.570 68.308 68.868 0.016 0.000 1.110 55 T HN 0.438 nan 8.240 nan 0.000 0.550 56 T N -1.044 113.513 114.554 0.005 0.000 2.852 56 T HA 0.444 4.799 4.350 0.008 0.000 0.281 56 T C 1.708 176.413 174.700 0.008 0.000 0.993 56 T CA -0.095 62.004 62.100 -0.001 0.000 0.933 56 T CB 1.015 69.887 68.868 0.006 0.000 1.187 56 T HN 0.211 nan 8.240 nan 0.000 0.559 57 V N -0.666 119.253 119.914 0.009 0.000 2.649 57 V HA 0.235 4.360 4.120 0.008 0.000 0.248 57 V C 1.324 177.436 176.094 0.030 0.000 1.054 57 V CA 0.430 62.736 62.300 0.010 0.000 1.073 57 V CB -1.492 30.331 31.823 0.001 0.000 0.699 57 V HN 0.695 nan 8.190 nan 0.000 0.463 58 L N 1.299 122.569 121.223 0.079 0.000 2.473 58 L HA 0.601 4.946 4.340 0.008 0.000 0.268 58 L C 0.581 177.527 176.870 0.127 0.000 1.215 58 L CA 0.291 55.230 54.840 0.165 0.000 0.823 58 L CB -0.065 42.185 42.059 0.319 0.000 1.099 58 L HN 0.257 nan 8.230 nan 0.000 0.483 59 A N 0.632 123.541 122.820 0.149 0.000 2.282 59 A HA 0.284 4.609 4.320 0.008 0.000 0.319 59 A C 0.711 178.377 177.584 0.137 0.000 1.121 59 A CA -0.616 51.483 52.037 0.103 0.000 0.836 59 A CB 0.522 19.554 19.000 0.052 0.000 1.146 59 A HN 0.884 nan 8.150 nan 0.000 0.494 60 D N 0.999 121.450 120.400 0.085 0.000 2.177 60 D HA -0.243 4.402 4.640 0.008 0.000 0.189 60 D C 1.583 177.935 176.300 0.086 0.000 1.002 60 D CA 2.083 56.125 54.000 0.070 0.000 0.845 60 D CB -0.171 40.657 40.800 0.047 0.000 0.960 60 D HN 0.837 nan 8.370 nan 0.000 0.447 61 E N 0.522 120.783 120.200 0.101 0.000 2.347 61 E HA -0.150 4.205 4.350 0.008 0.000 0.196 61 E C 2.081 178.786 176.600 0.176 0.000 1.008 61 E CA 0.271 56.736 56.400 0.108 0.000 0.852 61 E CB -0.606 29.146 29.700 0.087 0.000 0.783 61 E HN 0.278 nan 8.360 nan 0.000 0.505 62 F N 2.165 122.131 119.950 0.028 0.000 2.146 62 F HA 0.009 4.540 4.527 0.007 0.000 0.298 62 F C 2.046 177.896 175.800 0.083 0.000 1.096 62 F CA 0.947 58.976 58.000 0.048 0.000 1.275 62 F CB -0.180 38.832 39.000 0.019 0.000 1.008 62 F HN -0.100 nan 8.300 nan 0.000 0.480 63 I N 0.033 120.566 120.570 -0.062 0.000 2.353 63 I HA -0.173 4.002 4.170 0.008 0.000 0.248 63 I C 2.676 178.720 176.117 -0.122 0.000 1.119 63 I CA 0.992 62.192 61.300 -0.167 0.000 1.417 63 I CB -1.220 36.737 38.000 -0.072 0.000 1.078 63 I HN 0.134 nan 8.210 nan 0.000 0.421 64 A N 1.163 123.962 122.820 -0.034 0.000 1.869 64 A HA -0.369 3.955 4.320 0.008 0.000 0.218 64 A C 2.298 179.852 177.584 -0.050 0.000 1.203 64 A CA 2.649 54.669 52.037 -0.029 0.000 0.638 64 A CB -1.350 17.658 19.000 0.015 0.000 0.831 64 A HN 0.639 nan 8.150 nan 0.000 0.450 65 H N -0.425 118.586 119.070 -0.099 0.000 2.319 65 H HA -0.152 4.408 4.556 0.007 0.000 0.297 65 H C 2.185 177.414 175.328 -0.165 0.000 1.097 65 H CA 2.264 58.251 56.048 -0.102 0.000 1.285 65 H CB -0.202 29.537 29.762 -0.039 0.000 1.368 65 H HN 0.460 nan 8.280 nan 0.000 0.495 66 R N -0.022 120.247 120.500 -0.384 0.000 2.103 66 R HA -0.134 4.210 4.340 0.008 0.000 0.242 66 R C 2.636 178.731 176.300 -0.342 0.000 1.142 66 R CA 1.713 57.539 56.100 -0.457 0.000 0.960 66 R CB -0.416 29.640 30.300 -0.406 0.000 0.858 66 R HN 0.387 nan 8.270 nan 0.000 0.439 67 L N -0.403 120.669 121.223 -0.252 0.000 2.079 67 L HA -0.150 4.194 4.340 0.008 0.000 0.210 67 L C 2.580 179.310 176.870 -0.234 0.000 1.081 67 L CA 1.423 56.144 54.840 -0.199 0.000 0.752 67 L CB -0.938 41.032 42.059 -0.150 0.000 0.896 67 L HN 0.390 nan 8.230 nan 0.000 0.433 68 G N 0.350 108.973 108.800 -0.295 0.000 2.480 68 G HA2 -0.225 3.739 3.960 0.008 0.000 0.216 68 G HA3 -0.225 3.739 3.960 0.008 0.000 0.216 68 G C 1.505 176.197 174.900 -0.347 0.000 1.200 68 G CA 0.409 45.290 45.100 -0.365 0.000 0.782 68 G HN 0.157 nan 8.290 nan 0.000 0.554 69 L N 0.795 121.822 121.223 -0.327 0.000 2.189 69 L HA -0.006 4.338 4.340 0.008 0.000 0.214 69 L C 1.421 178.189 176.870 -0.170 0.000 1.097 69 L CA 0.711 55.406 54.840 -0.241 0.000 0.764 69 L CB -0.987 40.926 42.059 -0.243 0.000 0.900 69 L HN 0.217 nan 8.230 nan 0.000 0.436 70 I N 2.080 122.552 120.570 -0.163 0.000 2.741 70 I HA -0.034 4.140 4.170 0.008 0.000 0.288 70 I C -1.763 174.303 176.117 -0.084 0.000 1.192 70 I CA -1.283 59.953 61.300 -0.107 0.000 1.426 70 I CB 0.093 38.034 38.000 -0.098 0.000 1.367 70 I HN -0.078 nan 8.210 nan 0.000 0.563 71 P HA 0.198 nan 4.420 nan 0.000 0.269 71 P C -0.759 176.533 177.300 -0.013 0.000 1.252 71 P CA 0.048 63.133 63.100 -0.025 0.000 0.780 71 P CB 0.243 31.939 31.700 -0.007 0.000 0.829 72 L N 2.460 123.675 121.223 -0.013 0.000 2.325 72 L HA 0.384 4.729 4.340 0.008 0.000 0.279 72 L C 0.888 177.765 176.870 0.012 0.000 1.054 72 L CA -1.168 53.669 54.840 -0.006 0.000 0.804 72 L CB 0.963 43.009 42.059 -0.021 0.000 1.200 72 L HN 0.256 nan 8.230 nan 0.000 0.436 73 Q N 1.331 121.144 119.800 0.021 0.000 2.300 73 Q HA 0.042 4.386 4.340 0.008 0.000 0.280 73 Q C -0.426 175.585 176.000 0.018 0.000 1.033 73 Q CA 0.614 56.439 55.803 0.037 0.000 0.903 73 Q CB 0.854 29.644 28.738 0.086 0.000 1.195 73 Q HN 0.584 nan 8.270 nan 0.000 0.386 74 S N 4.298 120.012 115.700 0.023 0.000 2.617 74 S HA 0.158 4.633 4.470 0.008 0.000 0.237 74 S C 0.114 174.718 174.600 0.007 0.000 1.142 74 S CA -0.463 57.743 58.200 0.010 0.000 1.167 74 S CB 0.054 63.265 63.200 0.019 0.000 1.068 74 S HN 0.790 nan 8.310 nan 0.000 0.470 75 M N 2.052 121.661 119.600 0.014 0.000 2.094 75 M HA 0.130 4.615 4.480 0.008 0.000 0.256 75 M C 0.400 176.700 176.300 0.001 0.000 1.096 75 M CA 1.962 57.269 55.300 0.012 0.000 1.133 75 M CB -0.241 32.373 32.600 0.023 0.000 1.284 75 M HN 0.017 nan 8.290 nan 0.000 0.424 76 D N 0.769 121.170 120.400 0.002 0.000 2.346 76 D HA 0.013 4.658 4.640 0.008 0.000 0.248 76 D C 1.577 177.864 176.300 -0.021 0.000 1.173 76 D CA 0.171 54.168 54.000 -0.005 0.000 0.878 76 D CB -0.563 40.239 40.800 0.002 0.000 0.919 76 D HN 0.309 nan 8.370 nan 0.000 0.513 77 I N 0.750 121.302 120.570 -0.030 0.000 2.399 77 I HA -0.266 3.908 4.170 0.008 0.000 0.254 77 I C 1.310 177.383 176.117 -0.073 0.000 1.146 77 I CA 1.387 62.652 61.300 -0.058 0.000 1.412 77 I CB -0.021 37.943 38.000 -0.061 0.000 1.076 77 I HN 0.105 nan 8.210 nan 0.000 0.432 78 E N 0.166 120.337 120.200 -0.048 0.000 2.333 78 E HA -0.222 4.132 4.350 0.008 0.000 0.198 78 E C 1.360 177.941 176.600 -0.031 0.000 1.007 78 E CA 0.710 57.086 56.400 -0.040 0.000 0.845 78 E CB -0.074 29.614 29.700 -0.019 0.000 0.766 78 E HN 0.683 nan 8.360 nan 0.000 0.507 79 Q N 0.583 120.365 119.800 -0.030 0.000 2.201 79 Q HA 0.202 4.547 4.340 0.008 0.000 0.236 79 Q C -0.356 175.629 176.000 -0.026 0.000 0.857 79 Q CA -0.190 55.602 55.803 -0.018 0.000 1.025 79 Q CB 0.222 28.956 28.738 -0.007 0.000 1.124 79 Q HN 0.085 nan 8.270 nan 0.000 0.473 80 L N 1.460 122.651 121.223 -0.053 0.000 2.316 80 L HA 0.407 4.752 4.340 0.008 0.000 0.280 80 L C -0.431 176.388 176.870 -0.085 0.000 1.006 80 L CA -0.400 54.401 54.840 -0.065 0.000 0.836 80 L CB 1.806 43.810 42.059 -0.091 0.000 1.221 80 L HN 0.153 nan 8.230 nan 0.000 0.418 81 E N 2.678 122.857 120.200 -0.034 0.000 2.467 81 E HA -0.075 4.279 4.350 0.008 0.000 0.264 81 E C -1.054 175.530 176.600 -0.027 0.000 1.020 81 E CA 0.378 56.778 56.400 -0.000 0.000 0.945 81 E CB 0.433 30.145 29.700 0.020 0.000 0.942 81 E HN 0.469 nan 8.360 nan 0.000 0.449 82 Y N 2.254 122.511 120.300 -0.073 0.000 2.465 82 Y HA -0.054 4.500 4.550 0.007 0.000 0.331 82 Y C 1.589 177.443 175.900 -0.076 0.000 1.102 82 Y CA 0.332 58.378 58.100 -0.090 0.000 1.358 82 Y CB 0.968 39.362 38.460 -0.109 0.000 1.213 82 Y HN 0.557 nan 8.280 nan 0.000 0.525 83 S N 2.510 118.255 115.700 0.074 0.000 2.441 83 S HA -0.262 4.213 4.470 0.008 0.000 0.242 83 S C 1.806 176.427 174.600 0.035 0.000 1.018 83 S CA 1.621 59.852 58.200 0.051 0.000 0.988 83 S CB -0.296 62.940 63.200 0.060 0.000 0.778 83 S HN 0.725 nan 8.310 nan 0.000 0.498 84 R N 0.541 121.066 120.500 0.043 0.000 2.319 84 R HA 0.109 4.454 4.340 0.008 0.000 0.204 84 R C 0.021 176.274 176.300 -0.079 0.000 0.954 84 R CA 0.874 56.966 56.100 -0.014 0.000 1.066 84 R CB -0.071 30.215 30.300 -0.023 0.000 0.991 84 R HN 0.270 nan 8.270 nan 0.000 0.486 85 D N 0.102 120.448 120.400 -0.089 0.000 2.526 85 D HA -0.007 4.637 4.640 0.008 0.000 0.293 85 D C 0.067 176.171 176.300 -0.326 0.000 1.081 85 D CA -0.136 53.738 54.000 -0.212 0.000 0.924 85 D CB -0.492 40.224 40.800 -0.139 0.000 1.498 85 D HN 0.111 nan 8.370 nan 0.000 0.497 86 C N 2.935 122.148 119.300 -0.146 0.000 2.250 86 C HA -0.091 4.374 4.460 0.008 0.000 0.405 86 C C 1.770 176.719 174.990 -0.068 0.000 1.516 86 C CA -0.148 58.828 59.018 -0.070 0.000 1.412 86 C CB -2.218 25.527 27.740 0.008 0.000 2.534 86 C HN 0.157 nan 8.230 nan 0.000 0.621 87 F N 3.917 123.876 119.950 0.015 0.000 2.481 87 F HA -0.076 4.454 4.527 0.005 0.000 0.297 87 F C 2.145 177.948 175.800 0.004 0.000 1.095 87 F CA 0.593 58.599 58.000 0.009 0.000 1.465 87 F CB -0.865 38.138 39.000 0.006 0.000 1.098 87 F HN 0.801 nan 8.300 nan 0.000 0.585 88 C N 1.029 120.419 119.300 0.149 0.000 2.634 88 C HA 0.106 4.571 4.460 0.008 0.000 0.418 88 C C 0.719 175.734 174.990 0.042 0.000 1.373 88 C CA -1.481 57.585 59.018 0.081 0.000 1.756 88 C CB -0.489 27.283 27.740 0.054 0.000 2.589 88 C HN 0.479 nan 8.230 nan 0.000 0.602 89 E N 3.515 123.729 120.200 0.023 0.000 2.415 89 E HA 0.066 4.421 4.350 0.008 0.000 0.260 89 E C 0.654 177.230 176.600 -0.040 0.000 1.016 89 E CA 0.706 57.105 56.400 -0.000 0.000 0.924 89 E CB 0.237 29.933 29.700 -0.007 0.000 0.961 89 E HN 0.947 nan 8.360 nan 0.000 0.459 90 D N 1.666 122.053 120.400 -0.023 0.000 3.923 90 D HA -0.253 4.392 4.640 0.008 0.000 0.159 90 D C -0.464 175.838 176.300 0.002 0.000 1.003 90 D CA 1.520 55.502 54.000 -0.030 0.000 1.071 90 D CB -1.013 39.728 40.800 -0.098 0.000 0.567 90 D HN 0.846 nan 8.370 nan 0.000 0.615 91 H N 0.775 119.859 119.070 0.023 0.000 2.495 91 H HA 0.595 5.156 4.556 0.009 0.000 0.350 91 H C 0.678 176.018 175.328 0.020 0.000 1.202 91 H CA -0.060 56.000 56.048 0.020 0.000 1.322 91 H CB 1.435 31.208 29.762 0.019 0.000 1.544 91 H HN 0.786 nan 8.280 nan 0.000 0.565 92 C N 1.157 120.594 119.300 0.229 0.000 3.236 92 C HA 0.296 4.760 4.460 0.008 0.000 0.376 92 C C 0.480 175.554 174.990 0.139 0.000 2.349 92 C CA -0.355 58.766 59.018 0.172 0.000 1.235 92 C CB 1.061 28.847 27.740 0.078 0.000 2.754 92 C HN 0.849 nan 8.230 nan 0.000 0.443 93 D N -0.244 120.206 120.400 0.084 0.000 2.271 93 D HA 0.087 4.732 4.640 0.008 0.000 0.206 93 D C 1.672 177.988 176.300 0.028 0.000 0.967 93 D CA 0.920 54.949 54.000 0.048 0.000 0.867 93 D CB -0.019 40.805 40.800 0.040 0.000 0.960 93 D HN 0.652 nan 8.370 nan 0.000 0.509 94 K N 0.052 120.472 120.400 0.033 0.000 2.379 94 K HA 0.048 4.372 4.320 0.008 0.000 0.194 94 K C 0.805 177.412 176.600 0.011 0.000 1.031 94 K CA 0.483 56.783 56.287 0.021 0.000 1.037 94 K CB 0.309 32.828 32.500 0.031 0.000 0.824 94 K HN 0.286 nan 8.250 nan 0.000 0.516 95 C N -0.559 118.753 119.300 0.021 0.000 3.386 95 C HA 0.470 4.935 4.460 0.008 0.000 0.279 95 C C -0.321 174.674 174.990 0.010 0.000 1.508 95 C CA -0.303 58.720 59.018 0.008 0.000 1.801 95 C CB -0.897 26.858 27.740 0.024 0.000 2.798 95 C HN 0.185 nan 8.230 nan 0.000 0.605 96 S N -0.758 114.947 115.700 0.008 0.000 2.578 96 S HA 0.556 5.031 4.470 0.008 0.000 0.285 96 S C -1.474 173.105 174.600 -0.035 0.000 1.126 96 S CA -0.403 57.791 58.200 -0.011 0.000 0.878 96 S CB 0.767 63.967 63.200 0.000 0.000 1.091 96 S HN 0.448 nan 8.310 nan 0.000 0.450 97 V N 2.588 122.467 119.914 -0.058 0.000 2.328 97 V HA 0.430 4.555 4.120 0.008 0.000 0.278 97 V C -0.103 175.935 176.094 -0.095 0.000 1.021 97 V CA -0.564 61.691 62.300 -0.074 0.000 0.838 97 V CB 1.169 32.939 31.823 -0.089 0.000 0.999 97 V HN 0.815 nan 8.190 nan 0.000 0.447 98 V N 7.095 126.947 119.914 -0.104 0.000 2.498 98 V HA 0.411 4.535 4.120 0.008 0.000 0.279 98 V C 0.148 176.191 176.094 -0.084 0.000 1.048 98 V CA -0.252 61.972 62.300 -0.128 0.000 0.967 98 V CB 1.274 33.004 31.823 -0.156 0.000 0.988 98 V HN 0.594 nan 8.190 nan 0.000 0.473 99 L N 3.497 124.673 121.223 -0.079 0.000 2.319 99 L HA 0.729 5.074 4.340 0.008 0.000 0.267 99 L C -0.038 176.807 176.870 -0.041 0.000 1.011 99 L CA -0.306 54.501 54.840 -0.054 0.000 0.818 99 L CB 2.366 44.392 42.059 -0.055 0.000 1.316 99 L HN 0.637 nan 8.230 nan 0.000 0.432 100 T N 1.919 116.458 114.554 -0.025 0.000 2.912 100 T HA 0.621 4.976 4.350 0.008 0.000 0.299 100 T C -1.688 173.009 174.700 -0.006 0.000 1.052 100 T CA -0.351 61.740 62.100 -0.015 0.000 0.996 100 T CB 1.496 70.359 68.868 -0.008 0.000 1.070 100 T HN 0.292 nan 8.240 nan 0.000 0.465 101 L N 4.716 125.937 121.223 -0.003 0.000 2.406 101 L HA 0.568 4.913 4.340 0.008 0.000 0.270 101 L C -1.091 175.789 176.870 0.016 0.000 0.982 101 L CA -0.095 54.748 54.840 0.005 0.000 0.843 101 L CB 1.561 43.617 42.059 -0.004 0.000 1.225 101 L HN 0.672 nan 8.230 nan 0.000 0.412 102 Q N 4.490 124.305 119.800 0.025 0.000 2.357 102 Q HA 0.869 5.214 4.340 0.008 0.000 0.266 102 Q C -0.901 175.134 176.000 0.058 0.000 1.021 102 Q CA -0.469 55.357 55.803 0.039 0.000 0.784 102 Q CB 2.121 30.878 28.738 0.031 0.000 1.243 102 Q HN 0.733 nan 8.270 nan 0.000 0.465 103 A N 2.678 125.543 122.820 0.076 0.000 2.455 103 A HA 0.790 5.115 4.320 0.008 0.000 0.300 103 A C -1.908 175.772 177.584 0.160 0.000 1.040 103 A CA -0.531 51.566 52.037 0.100 0.000 0.697 103 A CB 1.068 20.101 19.000 0.055 0.000 1.265 103 A HN 0.647 nan 8.150 nan 0.000 0.407 104 F N 1.516 121.468 119.950 0.004 0.000 2.577 104 F HA 0.676 5.207 4.527 0.007 0.000 0.318 104 F C 0.706 176.508 175.800 0.004 0.000 1.065 104 F CA -0.291 57.711 58.000 0.003 0.000 0.929 104 F CB 1.958 40.961 39.000 0.005 0.000 1.237 104 F HN 0.724 nan 8.300 nan 0.000 0.468 105 G N 3.497 111.755 108.800 -0.902 0.000 2.778 105 G HA2 0.140 4.104 3.960 0.008 0.000 0.287 105 G HA3 0.140 4.104 3.960 0.008 0.000 0.287 105 G C 0.455 175.070 174.900 -0.475 0.000 0.747 105 G CA -0.043 44.686 45.100 -0.618 0.000 1.961 105 G HN 0.798 nan 8.290 nan 0.000 0.539 106 E N 2.006 122.180 120.200 -0.043 0.000 2.000 106 E HA -0.117 4.238 4.350 0.008 0.000 0.199 106 E C 2.202 178.848 176.600 0.078 0.000 1.011 106 E CA 1.462 57.962 56.400 0.166 0.000 0.836 106 E CB -0.085 29.706 29.700 0.152 0.000 0.778 106 E HN 0.535 nan 8.360 nan 0.000 0.462 107 S N -0.865 114.851 115.700 0.026 0.000 2.666 107 S HA 0.190 4.665 4.470 0.008 0.000 0.279 107 S C 0.910 175.502 174.600 -0.014 0.000 1.149 107 S CA -0.487 57.723 58.200 0.018 0.000 1.020 107 S CB 0.762 63.974 63.200 0.020 0.000 1.127 107 S HN 0.162 nan 8.310 nan 0.000 0.537 108 E N 0.654 120.850 120.200 -0.006 0.000 2.318 108 E HA 0.098 4.453 4.350 0.008 0.000 0.193 108 E C 1.203 177.792 176.600 -0.018 0.000 0.998 108 E CA 0.496 56.887 56.400 -0.015 0.000 0.859 108 E CB -0.299 29.398 29.700 -0.005 0.000 0.812 108 E HN 0.649 nan 8.360 nan 0.000 0.492 109 S N 0.554 116.248 115.700 -0.010 0.000 2.661 109 S HA 0.180 4.655 4.470 0.008 0.000 0.265 109 S C 0.430 175.020 174.600 -0.017 0.000 1.225 109 S CA -0.532 57.662 58.200 -0.009 0.000 0.986 109 S CB 1.031 64.231 63.200 0.001 0.000 1.008 109 S HN -0.110 nan 8.310 nan 0.000 0.565 110 T N 2.400 116.946 114.554 -0.014 0.000 2.814 110 T HA 0.327 4.682 4.350 0.008 0.000 0.297 110 T C -0.284 174.404 174.700 -0.019 0.000 0.956 110 T CA -0.050 62.036 62.100 -0.024 0.000 1.123 110 T CB 0.324 69.180 68.868 -0.020 0.000 0.902 110 T HN 0.677 nan 8.240 nan 0.000 0.528 111 T N 5.134 119.665 114.554 -0.038 0.000 2.832 111 T HA 0.237 4.592 4.350 0.008 0.000 0.313 111 T C 0.517 175.185 174.700 -0.052 0.000 1.035 111 T CA -0.618 61.465 62.100 -0.029 0.000 0.950 111 T CB -0.099 68.745 68.868 -0.042 0.000 0.984 111 T HN 0.491 nan 8.240 nan 0.000 0.486 112 N N 1.757 120.428 118.700 -0.049 0.000 2.518 112 N HA 0.270 5.014 4.740 0.008 0.000 0.266 112 N C -0.557 174.833 175.510 -0.199 0.000 1.196 112 N CA -0.354 52.581 53.050 -0.191 0.000 0.947 112 N CB 0.991 39.308 38.487 -0.284 0.000 1.098 112 N HN 0.255 nan 8.380 nan 0.000 0.450 113 V N 3.956 123.694 119.914 -0.294 0.000 2.275 113 V HA 0.230 4.355 4.120 0.008 0.000 0.272 113 V C -0.578 175.361 176.094 -0.259 0.000 1.028 113 V CA -0.542 61.654 62.300 -0.173 0.000 0.810 113 V CB -0.733 31.024 31.823 -0.110 0.000 1.043 113 V HN 0.548 nan 8.190 nan 0.000 0.453 114 Y N 1.930 122.224 120.300 -0.011 0.000 2.436 114 Y HA 0.244 4.799 4.550 0.008 0.000 0.336 114 Y C 1.973 177.863 175.900 -0.018 0.000 1.318 114 Y CA 0.264 58.355 58.100 -0.015 0.000 1.493 114 Y CB 0.961 39.416 38.460 -0.010 0.000 1.547 114 Y HN 0.562 nan 8.280 nan 0.000 0.549 115 S N -0.536 115.263 115.700 0.165 0.000 2.446 115 S HA -0.108 4.366 4.470 0.008 0.000 0.225 115 S C 1.780 176.420 174.600 0.067 0.000 1.016 115 S CA 0.737 58.981 58.200 0.074 0.000 0.943 115 S CB -0.311 62.914 63.200 0.041 0.000 0.786 115 S HN 0.705 nan 8.310 nan 0.000 0.508 116 K N 1.379 121.827 120.400 0.080 0.000 2.304 116 K HA -0.215 4.110 4.320 0.008 0.000 0.204 116 K C 0.177 176.807 176.600 0.050 0.000 1.044 116 K CA 1.835 58.151 56.287 0.048 0.000 0.932 116 K CB -0.443 32.069 32.500 0.021 0.000 0.735 116 K HN 0.330 nan 8.250 nan 0.000 0.468 117 D N 0.531 120.972 120.400 0.068 0.000 2.336 117 D HA 0.056 4.700 4.640 0.008 0.000 0.229 117 D C -0.023 176.298 176.300 0.034 0.000 1.061 117 D CA 0.328 54.360 54.000 0.055 0.000 0.875 117 D CB 0.037 40.877 40.800 0.067 0.000 0.904 117 D HN 0.179 nan 8.370 nan 0.000 0.525 118 L N 0.399 121.638 121.223 0.028 0.000 2.350 118 L HA 0.315 4.659 4.340 0.008 0.000 0.275 118 L C -0.189 176.690 176.870 0.016 0.000 1.099 118 L CA -0.494 54.354 54.840 0.013 0.000 0.808 118 L CB 1.634 43.694 42.059 0.003 0.000 1.149 118 L HN -0.265 nan 8.230 nan 0.000 0.442 119 V N 4.749 124.667 119.914 0.007 0.000 2.409 119 V HA 0.299 4.423 4.120 0.008 0.000 0.290 119 V C 0.229 176.321 176.094 -0.003 0.000 1.017 119 V CA -0.721 61.585 62.300 0.010 0.000 0.841 119 V CB 1.625 33.454 31.823 0.011 0.000 1.003 119 V HN 0.431 nan 8.190 nan 0.000 0.426 120 I N 4.868 125.438 120.570 -0.001 0.000 2.710 120 I HA 0.108 4.282 4.170 0.008 0.000 0.286 120 I C 0.950 177.061 176.117 -0.010 0.000 1.181 120 I CA 0.640 61.929 61.300 -0.019 0.000 1.430 120 I CB 0.485 38.470 38.000 -0.025 0.000 1.367 120 I HN 0.332 nan 8.210 nan 0.000 0.577 121 V N 3.567 123.470 119.914 -0.019 0.000 3.137 121 V HA -0.015 4.109 4.120 0.008 0.000 0.236 121 V C 1.167 177.259 176.094 -0.003 0.000 1.260 121 V CA 0.762 63.057 62.300 -0.007 0.000 1.244 121 V CB 0.460 32.278 31.823 -0.009 0.000 1.016 121 V HN 0.917 nan 8.190 nan 0.000 0.477 122 S N 1.472 117.166 115.700 -0.011 0.000 2.593 122 S HA 0.170 4.644 4.470 0.008 0.000 0.269 122 S C 0.024 174.623 174.600 -0.002 0.000 1.334 122 S CA -0.169 58.030 58.200 -0.001 0.000 1.015 122 S CB 0.401 63.600 63.200 -0.002 0.000 0.912 122 S HN 0.412 nan 8.310 nan 0.000 0.541 123 N N 0.776 119.480 118.700 0.008 0.000 2.447 123 N HA 0.050 4.795 4.740 0.008 0.000 0.263 123 N C 0.379 175.889 175.510 0.000 0.000 1.226 123 N CA 0.020 53.075 53.050 0.008 0.000 0.906 123 N CB -0.224 38.271 38.487 0.014 0.000 1.060 123 N HN 0.688 nan 8.380 nan 0.000 0.468 124 L N 3.895 125.118 121.223 -0.000 0.000 2.627 124 L HA 0.118 4.463 4.340 0.008 0.000 0.233 124 L C 0.960 177.833 176.870 0.005 0.000 1.144 124 L CA -0.020 54.815 54.840 -0.008 0.000 0.892 124 L CB -0.516 41.541 42.059 -0.003 0.000 1.039 124 L HN 0.689 nan 8.230 nan 0.000 0.442 125 M N 0.345 119.951 119.600 0.009 0.000 2.421 125 M HA -0.259 4.226 4.480 0.008 0.000 0.192 125 M C 1.007 177.316 176.300 0.015 0.000 0.463 125 M CA 1.073 56.380 55.300 0.012 0.000 0.442 125 M CB -2.426 30.180 32.600 0.010 0.000 1.533 125 M HN 0.536 nan 8.290 nan 0.000 0.830 126 G N 1.766 110.578 108.800 0.021 0.000 2.351 126 G HA2 -0.265 3.700 3.960 0.008 0.000 0.297 126 G HA3 -0.265 3.700 3.960 0.008 0.000 0.297 126 G C -0.015 174.903 174.900 0.030 0.000 1.054 126 G CA 0.616 45.734 45.100 0.029 0.000 1.123 126 G HN 0.896 nan 8.290 nan 0.000 0.512 127 R N -1.247 119.274 120.500 0.034 0.000 2.771 127 R HA 0.615 4.959 4.340 0.008 0.000 0.274 127 R C -0.808 175.526 176.300 0.057 0.000 0.987 127 R CA -1.280 54.839 56.100 0.032 0.000 0.908 127 R CB 1.006 31.312 30.300 0.011 0.000 1.213 127 R HN 0.051 nan 8.270 nan 0.000 0.468 128 N N 1.662 120.398 118.700 0.060 0.000 2.415 128 N HA 0.347 5.091 4.740 0.008 0.000 0.250 128 N C -1.128 174.417 175.510 0.059 0.000 1.127 128 N CA -0.319 52.793 53.050 0.102 0.000 0.945 128 N CB 0.093 38.628 38.487 0.079 0.000 1.196 128 N HN 0.643 nan 8.380 nan 0.000 0.499 129 I N 0.779 121.362 120.570 0.022 0.000 2.721 129 I HA 0.419 4.594 4.170 0.008 0.000 0.292 129 I C 0.715 176.687 176.117 -0.242 0.000 1.674 129 I CA 0.354 61.613 61.300 -0.068 0.000 0.993 129 I CB 1.135 39.099 38.000 -0.060 0.000 1.448 129 I HN 0.477 nan 8.210 nan 0.000 0.500 130 G N 4.043 112.737 108.800 -0.177 0.000 2.245 130 G HA2 -0.245 3.719 3.960 0.008 0.000 0.264 130 G HA3 -0.245 3.719 3.960 0.008 0.000 0.264 130 G C 0.197 174.950 174.900 -0.245 0.000 0.985 130 G CA 0.620 45.588 45.100 -0.220 0.000 0.625 130 G HN 1.014 nan 8.290 nan 0.000 0.536 131 H N 2.055 121.121 119.070 -0.008 0.000 3.145 131 H HA 0.291 4.852 4.556 0.008 0.000 0.263 131 H C -2.126 173.197 175.328 -0.009 0.000 1.057 131 H CA -0.996 55.047 56.048 -0.008 0.000 1.477 131 H CB 0.242 30.000 29.762 -0.006 0.000 1.529 131 H HN 0.233 nan 8.280 nan 0.000 0.508 132 P HA -0.010 nan 4.420 nan 0.000 0.266 132 P C 0.425 177.751 177.300 0.044 0.000 1.193 132 P CA 0.286 63.406 63.100 0.032 0.000 0.770 132 P CB 0.671 32.382 31.700 0.018 0.000 0.836 133 I N 3.279 123.865 120.570 0.027 0.000 2.385 133 I HA 0.376 4.551 4.170 0.008 0.000 0.294 133 I C 0.309 176.436 176.117 0.016 0.000 0.988 133 I CA -0.644 60.672 61.300 0.025 0.000 1.265 133 I CB 0.783 38.796 38.000 0.023 0.000 1.388 133 I HN 0.056 nan 8.210 nan 0.000 0.480 134 I N 4.860 125.436 120.570 0.010 0.000 2.474 134 I HA 0.346 4.521 4.170 0.008 0.000 0.294 134 I C -0.075 176.041 176.117 -0.001 0.000 1.005 134 I CA -0.395 60.905 61.300 0.001 0.000 1.113 134 I CB 1.828 39.821 38.000 -0.011 0.000 1.289 134 I HN 0.750 nan 8.210 nan 0.000 0.436 135 Q N 0.635 120.434 119.800 -0.001 0.000 2.210 135 Q HA 0.077 4.421 4.340 0.008 0.000 0.252 135 Q C -0.048 175.948 176.000 -0.008 0.000 0.811 135 Q CA -0.248 55.553 55.803 -0.002 0.000 0.953 135 Q CB 0.911 29.652 28.738 0.005 0.000 1.136 135 Q HN 0.607 nan 8.270 nan 0.000 0.491 136 D N 2.274 122.667 120.400 -0.012 0.000 2.570 136 D HA -0.134 4.511 4.640 0.008 0.000 0.243 136 D C 0.999 177.278 176.300 -0.034 0.000 1.171 136 D CA 0.525 54.511 54.000 -0.022 0.000 0.879 136 D CB 0.786 41.563 40.800 -0.037 0.000 1.143 136 D HN 0.020 nan 8.370 nan 0.000 0.511 137 K N 4.168 124.553 120.400 -0.025 0.000 2.052 137 K HA -0.252 4.073 4.320 0.008 0.000 0.215 137 K C 1.085 177.659 176.600 -0.043 0.000 1.053 137 K CA 1.554 57.824 56.287 -0.027 0.000 0.934 137 K CB -0.056 32.434 32.500 -0.018 0.000 0.717 137 K HN 0.602 nan 8.250 nan 0.000 0.450 138 E N -0.908 119.259 120.200 -0.056 0.000 2.463 138 E HA -0.097 4.258 4.350 0.008 0.000 0.201 138 E C 0.882 177.413 176.600 -0.114 0.000 1.045 138 E CA 0.557 56.907 56.400 -0.083 0.000 0.872 138 E CB -0.225 29.418 29.700 -0.095 0.000 0.797 138 E HN 0.679 nan 8.360 nan 0.000 0.538 139 G N 1.715 110.454 108.800 -0.101 0.000 2.137 139 G HA2 -0.212 3.752 3.960 0.008 0.000 0.237 139 G HA3 -0.212 3.752 3.960 0.008 0.000 0.237 139 G C -0.289 174.521 174.900 -0.149 0.000 1.002 139 G CA -0.146 44.894 45.100 -0.101 0.000 0.702 139 G HN 0.148 nan 8.290 nan 0.000 0.515 140 N N 0.398 118.973 118.700 -0.209 0.000 2.372 140 N HA 0.564 5.309 4.740 0.008 0.000 0.285 140 N C 0.336 175.789 175.510 -0.096 0.000 1.008 140 N CA 0.337 53.202 53.050 -0.309 0.000 0.880 140 N CB 1.722 39.683 38.487 -0.876 0.000 1.239 140 N HN 0.435 nan 8.380 nan 0.000 0.484 141 G N 1.078 109.881 108.800 0.004 0.000 2.356 141 G HA2 0.410 4.374 3.960 0.008 0.000 0.300 141 G HA3 0.410 4.374 3.960 0.008 0.000 0.300 141 G C 0.721 175.694 174.900 0.122 0.000 1.107 141 G CA -0.175 44.959 45.100 0.056 0.000 0.960 141 G HN 0.462 nan 8.290 nan 0.000 0.418 142 V N 2.111 122.084 119.914 0.097 0.000 1.417 142 V HA -0.233 3.892 4.120 0.008 0.000 0.104 142 V C -0.289 175.892 176.094 0.145 0.000 1.796 142 V CA 1.840 64.193 62.300 0.088 0.000 2.527 142 V CB -0.218 31.616 31.823 0.020 0.000 0.909 142 V HN 1.699 nan 8.190 nan 0.000 0.284 143 L N 0.902 122.137 121.223 0.020 0.000 2.611 143 L HA 0.514 4.858 4.340 0.008 0.000 0.263 143 L C 0.131 176.924 176.870 -0.128 0.000 0.969 143 L CA -0.198 54.581 54.840 -0.101 0.000 0.894 143 L CB 1.204 43.191 42.059 -0.120 0.000 1.229 143 L HN 0.531 nan 8.230 nan 0.000 0.416 144 I N 1.951 122.433 120.570 -0.148 0.000 2.296 144 I HA 0.176 4.351 4.170 0.008 0.000 0.242 144 I C 0.978 177.014 176.117 -0.134 0.000 1.087 144 I CA 0.789 62.009 61.300 -0.134 0.000 1.393 144 I CB -0.688 37.249 38.000 -0.104 0.000 1.093 144 I HN 0.679 nan 8.210 nan 0.000 0.421 145 C N 0.341 119.560 119.300 -0.135 0.000 3.312 145 C HA 0.467 4.931 4.460 0.008 0.000 0.332 145 C C -1.282 173.639 174.990 -0.115 0.000 1.340 145 C CA -0.842 58.119 59.018 -0.094 0.000 1.265 145 C CB 1.909 29.613 27.740 -0.060 0.000 1.563 145 C HN 0.328 nan 8.230 nan 0.000 0.471 146 K N 2.731 123.083 120.400 -0.079 0.000 2.259 146 K HA 0.807 5.132 4.320 0.008 0.000 0.252 146 K C -1.148 175.412 176.600 -0.068 0.000 0.936 146 K CA -0.452 55.784 56.287 -0.085 0.000 0.810 146 K CB 1.684 34.142 32.500 -0.071 0.000 1.143 146 K HN 0.592 nan 8.250 nan 0.000 0.427 147 L N 1.467 122.644 121.223 -0.078 0.000 2.301 147 L HA 0.528 4.872 4.340 0.008 0.000 0.264 147 L C 0.941 177.755 176.870 -0.094 0.000 1.016 147 L CA -0.731 54.055 54.840 -0.092 0.000 0.821 147 L CB 2.082 44.072 42.059 -0.116 0.000 1.346 147 L HN 0.700 nan 8.230 nan 0.000 0.429 148 R N -0.155 120.275 120.500 -0.117 0.000 3.007 148 R HA 0.237 4.581 4.340 0.008 0.000 0.162 148 R C 1.122 177.339 176.300 -0.138 0.000 1.083 148 R CA 0.075 56.113 56.100 -0.102 0.000 1.093 148 R CB 0.700 30.955 30.300 -0.075 0.000 1.305 148 R HN 0.645 nan 8.270 nan 0.000 0.511 149 K N -1.781 118.512 120.400 -0.178 0.000 2.678 149 K HA 0.246 4.571 4.320 0.008 0.000 0.240 149 K C 0.869 177.261 176.600 -0.346 0.000 1.508 149 K CA 0.502 56.673 56.287 -0.193 0.000 0.824 149 K CB 0.962 33.404 32.500 -0.097 0.000 1.893 149 K HN 0.206 nan 8.250 nan 0.000 0.366 150 G N 1.812 110.470 108.800 -0.238 0.000 3.605 150 G HA2 0.133 4.097 3.960 0.008 0.000 0.277 150 G HA3 0.133 4.097 3.960 0.008 0.000 0.277 150 G C -0.579 174.208 174.900 -0.189 0.000 1.093 150 G CA -0.197 44.794 45.100 -0.181 0.000 0.821 150 G HN 0.260 nan 8.290 nan 0.000 0.532 151 Q N 1.177 120.792 119.800 -0.308 0.000 2.323 151 Q HA 0.237 4.582 4.340 0.008 0.000 0.257 151 Q C -0.172 175.739 176.000 -0.147 0.000 1.022 151 Q CA 0.172 55.870 55.803 -0.175 0.000 0.919 151 Q CB 1.215 29.865 28.738 -0.146 0.000 1.220 151 Q HN 0.430 nan 8.270 nan 0.000 0.427 152 E N 1.636 121.863 120.200 0.046 0.000 2.280 152 E HA 0.536 4.891 4.350 0.008 0.000 0.264 152 E C -1.157 175.489 176.600 0.077 0.000 1.064 152 E CA -0.750 55.749 56.400 0.165 0.000 0.900 152 E CB 1.051 30.879 29.700 0.214 0.000 1.123 152 E HN 0.240 nan 8.360 nan 0.000 0.418 153 L N 2.131 123.404 121.223 0.083 0.000 2.661 153 L HA 0.345 4.689 4.340 0.008 0.000 0.263 153 L C -1.849 175.048 176.870 0.046 0.000 0.956 153 L CA -0.377 54.491 54.840 0.047 0.000 0.918 153 L CB 1.379 43.451 42.059 0.023 0.000 1.280 153 L HN 0.229 nan 8.230 nan 0.000 0.416 154 K N 4.627 125.048 120.400 0.037 0.000 2.502 154 K HA 0.839 5.163 4.320 0.008 0.000 0.254 154 K C -1.751 174.859 176.600 0.016 0.000 0.947 154 K CA -0.162 56.141 56.287 0.028 0.000 0.834 154 K CB 1.180 33.697 32.500 0.029 0.000 1.112 154 K HN 0.665 nan 8.250 nan 0.000 0.427 155 L N 1.740 122.968 121.223 0.008 0.000 2.283 155 L HA 0.677 5.022 4.340 0.008 0.000 0.259 155 L C -0.648 176.218 176.870 -0.007 0.000 1.027 155 L CA -0.995 53.844 54.840 -0.002 0.000 0.828 155 L CB 2.769 44.821 42.059 -0.011 0.000 1.380 155 L HN 0.540 nan 8.230 nan 0.000 0.425 156 T N 0.098 114.643 114.554 -0.014 0.000 3.050 156 T HA 0.312 4.667 4.350 0.008 0.000 0.310 156 T C -1.029 173.646 174.700 -0.042 0.000 0.978 156 T CA -0.341 61.744 62.100 -0.024 0.000 1.013 156 T CB 0.925 69.785 68.868 -0.013 0.000 1.000 156 T HN 0.433 nan 8.240 nan 0.000 0.447 157 C N 3.332 122.597 119.300 -0.057 0.000 2.329 157 C HA 0.682 5.146 4.460 0.008 0.000 0.329 157 C C 0.507 175.435 174.990 -0.104 0.000 1.275 157 C CA -0.781 58.193 59.018 -0.073 0.000 1.726 157 C CB 0.300 27.998 27.740 -0.070 0.000 2.291 157 C HN 0.733 nan 8.230 nan 0.000 0.514 158 V N 3.318 123.164 119.914 -0.112 0.000 2.257 158 V HA 0.528 4.653 4.120 0.008 0.000 0.269 158 V C 0.606 176.654 176.094 -0.078 0.000 1.040 158 V CA -0.269 61.939 62.300 -0.153 0.000 0.813 158 V CB 0.296 31.985 31.823 -0.223 0.000 1.065 158 V HN 1.018 nan 8.190 nan 0.000 0.457 159 A N 5.025 127.807 122.820 -0.063 0.000 2.371 159 A HA 0.723 5.047 4.320 0.008 0.000 0.257 159 A C 0.190 177.795 177.584 0.035 0.000 1.089 159 A CA -0.210 51.822 52.037 -0.009 0.000 0.794 159 A CB 0.629 19.616 19.000 -0.021 0.000 1.029 159 A HN 0.784 nan 8.150 nan 0.000 0.488 160 K N 0.540 121.022 120.400 0.136 0.000 2.433 160 K HA 0.393 4.718 4.320 0.008 0.000 0.252 160 K C -0.657 175.999 176.600 0.093 0.000 1.015 160 K CA -0.947 55.410 56.287 0.117 0.000 0.860 160 K CB 2.110 34.703 32.500 0.156 0.000 1.359 160 K HN 0.700 nan 8.250 nan 0.000 0.452 161 K N 0.332 120.656 120.400 -0.128 0.000 2.326 161 K HA 0.329 4.653 4.320 0.008 0.000 0.275 161 K C -0.421 175.779 176.600 -0.666 0.000 1.018 161 K CA 0.057 56.107 56.287 -0.395 0.000 0.962 161 K CB 0.648 32.735 32.500 -0.689 0.000 0.953 161 K HN 0.760 nan 8.250 nan 0.000 0.475 162 G N 2.566 110.741 108.800 -1.041 0.000 2.646 162 G HA2 0.502 4.467 3.960 0.008 0.000 0.291 162 G HA3 0.502 4.467 3.960 0.008 0.000 0.291 162 G C -1.802 172.457 174.900 -1.068 0.000 1.445 162 G CA -0.884 43.100 45.100 -1.860 0.000 0.814 162 G HN 0.467 nan 8.290 nan 0.000 0.495 163 I N 0.751 120.949 120.570 -0.621 0.000 2.474 163 I HA 0.591 4.765 4.170 0.008 0.000 0.294 163 I C 1.373 177.576 176.117 0.143 0.000 1.005 163 I CA -0.576 60.657 61.300 -0.111 0.000 1.113 163 I CB 1.773 39.753 38.000 -0.033 0.000 1.289 163 I HN 0.678 nan 8.210 nan 0.000 0.436 164 A N 4.756 127.710 122.820 0.224 0.000 1.908 164 A HA -0.187 4.137 4.320 0.008 0.000 0.218 164 A C 2.102 179.819 177.584 0.222 0.000 1.181 164 A CA 1.659 53.867 52.037 0.284 0.000 0.627 164 A CB -0.556 18.565 19.000 0.202 0.000 0.818 164 A HN 0.836 nan 8.150 nan 0.000 0.445 165 K N -0.673 119.812 120.400 0.142 0.000 2.304 165 K HA -0.233 4.092 4.320 0.008 0.000 0.204 165 K C 1.893 178.572 176.600 0.132 0.000 1.044 165 K CA 1.804 58.154 56.287 0.105 0.000 0.932 165 K CB -0.085 32.453 32.500 0.064 0.000 0.735 165 K HN 0.710 nan 8.250 nan 0.000 0.468 166 E N -1.083 119.238 120.200 0.200 0.000 2.340 166 E HA -0.048 4.306 4.350 0.008 0.000 0.194 166 E C -0.502 176.335 176.600 0.394 0.000 0.996 166 E CA 0.238 56.792 56.400 0.256 0.000 0.869 166 E CB 0.388 30.229 29.700 0.235 0.000 0.835 166 E HN 0.317 nan 8.360 nan 0.000 0.493 167 H N -3.034 116.218 119.070 0.305 0.000 3.041 167 H HA 0.218 4.778 4.556 0.007 0.000 0.293 167 H C -0.433 174.997 175.328 0.170 0.000 1.166 167 H CA 0.209 56.378 56.048 0.201 0.000 1.529 167 H CB 0.703 30.554 29.762 0.149 0.000 2.050 167 H HN -0.051 nan 8.280 nan 0.000 0.505 168 A N 4.235 127.222 122.820 0.278 0.000 2.172 168 A HA -0.112 4.213 4.320 0.008 0.000 0.216 168 A C 1.976 179.705 177.584 0.242 0.000 1.154 168 A CA 1.138 53.315 52.037 0.234 0.000 0.701 168 A CB -0.489 18.566 19.000 0.091 0.000 0.789 168 A HN 0.713 nan 8.150 nan 0.000 0.465 169 K N -1.636 118.948 120.400 0.306 0.000 2.360 169 K HA -0.148 4.176 4.320 0.008 0.000 0.201 169 K C 0.772 177.270 176.600 -0.170 0.000 1.046 169 K CA 0.883 57.093 56.287 -0.128 0.000 0.945 169 K CB -0.153 32.005 32.500 -0.571 0.000 0.750 169 K HN 0.603 nan 8.250 nan 0.000 0.464 170 W N 2.362 123.693 121.300 0.051 0.000 3.330 170 W HA 0.313 4.976 4.660 0.005 0.000 0.348 170 W C 0.127 176.667 176.519 0.035 0.000 1.205 170 W CA -0.426 56.932 57.345 0.022 0.000 1.841 170 W CB 0.056 29.532 29.460 0.027 0.000 1.084 170 W HN 0.091 nan 8.180 nan 0.000 0.665 171 G N 1.988 110.916 108.800 0.213 0.000 2.339 171 G HA2 0.329 4.294 3.960 0.008 0.000 0.287 171 G HA3 0.329 4.294 3.960 0.008 0.000 0.287 171 G C -2.002 172.963 174.900 0.108 0.000 1.163 171 G CA -0.640 44.549 45.100 0.149 0.000 0.872 171 G HN -0.136 nan 8.290 nan 0.000 0.464 172 P HA 0.276 nan 4.420 nan 0.000 0.269 172 P C 0.872 178.213 177.300 0.068 0.000 1.478 172 P CA 0.061 63.206 63.100 0.076 0.000 1.045 172 P CB 1.421 33.164 31.700 0.073 0.000 1.512 173 A N -0.005 122.858 122.820 0.071 0.000 1.963 173 A HA 0.600 4.925 4.320 0.008 0.000 0.207 173 A C 1.460 179.084 177.584 0.067 0.000 1.243 173 A CA 1.222 53.302 52.037 0.071 0.000 0.728 173 A CB -0.806 18.239 19.000 0.075 0.000 0.895 173 A HN 0.239 nan 8.150 nan 0.000 0.467 174 A N -0.901 121.955 122.820 0.059 0.000 5.295 174 A HA 0.093 4.417 4.320 0.008 0.000 0.313 174 A C 0.942 178.560 177.584 0.056 0.000 1.912 174 A CA 1.717 53.786 52.037 0.053 0.000 0.714 174 A CB -1.846 17.184 19.000 0.051 0.000 1.319 174 A HN 2.306 nan 8.150 nan 0.000 0.375 175 A N -0.595 122.259 122.820 0.058 0.000 2.342 175 A HA 0.720 5.045 4.320 0.008 0.000 0.323 175 A C -0.324 177.306 177.584 0.077 0.000 1.125 175 A CA 0.028 52.102 52.037 0.061 0.000 0.785 175 A CB 0.720 19.751 19.000 0.052 0.000 1.221 175 A HN 1.139 nan 8.150 nan 0.000 0.463 176 I N 2.494 123.117 120.570 0.089 0.000 2.390 176 I HA 0.206 4.381 4.170 0.008 0.000 0.283 176 I C -0.057 176.144 176.117 0.140 0.000 1.016 176 I CA -0.194 61.176 61.300 0.117 0.000 1.151 176 I CB 1.352 39.434 38.000 0.137 0.000 1.293 176 I HN 0.730 nan 8.210 nan 0.000 0.458 177 E N 5.918 126.191 120.200 0.122 0.000 2.373 177 E HA 0.361 4.716 4.350 0.008 0.000 0.267 177 E C -1.201 175.521 176.600 0.204 0.000 1.032 177 E CA 0.088 56.569 56.400 0.135 0.000 0.889 177 E CB 1.588 31.337 29.700 0.082 0.000 0.984 177 E HN 0.405 nan 8.360 nan 0.000 0.425 178 F N 2.116 122.091 119.950 0.042 0.000 2.651 178 F HA 0.233 4.764 4.527 0.008 0.000 0.329 178 F C -1.185 174.659 175.800 0.075 0.000 1.186 178 F CA -0.370 57.679 58.000 0.081 0.000 1.046 178 F CB 1.425 40.486 39.000 0.100 0.000 1.296 178 F HN 0.473 nan 8.300 nan 0.000 0.497 179 E N 5.307 125.596 120.200 0.148 0.000 2.363 179 E HA 0.363 4.718 4.350 0.008 0.000 0.281 179 E C -2.219 174.409 176.600 0.046 0.000 0.953 179 E CA -0.725 55.746 56.400 0.118 0.000 0.778 179 E CB 2.228 31.939 29.700 0.019 0.000 1.220 179 E HN 0.579 nan 8.360 nan 0.000 0.431 180 Y N 1.521 121.779 120.300 -0.071 0.000 2.421 180 Y HA 0.572 5.126 4.550 0.008 0.000 0.339 180 Y C -0.890 174.916 175.900 -0.156 0.000 0.996 180 Y CA -1.033 56.927 58.100 -0.233 0.000 1.046 180 Y CB 1.410 39.475 38.460 -0.657 0.000 1.226 180 Y HN 0.664 nan 8.280 nan 0.000 0.445 181 D N 3.624 124.067 120.400 0.072 0.000 3.830 181 D HA -0.131 4.513 4.640 0.008 0.000 0.247 181 D C -2.371 173.905 176.300 -0.040 0.000 1.073 181 D CA 0.410 54.447 54.000 0.062 0.000 1.116 181 D CB 0.110 40.990 40.800 0.133 0.000 0.909 181 D HN 0.472 nan 8.370 nan 0.000 0.418 182 P HA -0.084 nan 4.420 nan 0.000 0.210 182 P C 0.231 177.417 177.300 -0.189 0.000 1.189 182 P CA 1.166 64.141 63.100 -0.210 0.000 0.920 182 P CB -0.027 31.475 31.700 -0.329 0.000 0.782 183 W N 0.719 122.008 121.300 -0.018 0.000 2.381 183 W HA 0.145 4.810 4.660 0.008 0.000 0.321 183 W C 0.739 177.282 176.519 0.040 0.000 1.407 183 W CA -0.364 56.993 57.345 0.020 0.000 1.274 183 W CB -1.171 28.298 29.460 0.015 0.000 1.310 183 W HN -0.059 nan 8.180 nan 0.000 0.551 184 N N 3.604 122.442 118.700 0.229 0.000 2.406 184 N HA -0.002 4.743 4.740 0.008 0.000 0.269 184 N C 0.445 176.078 175.510 0.205 0.000 1.210 184 N CA 0.397 53.546 53.050 0.165 0.000 0.966 184 N CB 0.362 38.907 38.487 0.096 0.000 1.293 184 N HN 0.410 nan 8.380 nan 0.000 0.491 185 K N 2.171 122.690 120.400 0.198 0.000 2.354 185 K HA 0.164 4.488 4.320 0.008 0.000 0.194 185 K C 0.498 177.218 176.600 0.200 0.000 1.038 185 K CA 0.176 56.570 56.287 0.177 0.000 1.052 185 K CB 0.544 33.113 32.500 0.114 0.000 0.861 185 K HN 0.314 nan 8.250 nan 0.000 0.535 186 L N 0.951 122.326 121.223 0.254 0.000 2.607 186 L HA 0.139 4.483 4.340 0.008 0.000 0.228 186 L C -0.060 177.080 176.870 0.451 0.000 1.123 186 L CA 0.580 55.641 54.840 0.368 0.000 0.890 186 L CB -0.191 42.136 42.059 0.448 0.000 1.103 186 L HN -0.008 nan 8.230 nan 0.000 0.468 187 K N -0.030 120.571 120.400 0.335 0.000 3.177 187 K HA -0.285 4.039 4.320 0.008 0.000 0.266 187 K C 0.759 177.422 176.600 0.105 0.000 0.937 187 K CA 0.400 56.792 56.287 0.175 0.000 0.702 187 K CB -1.379 31.182 32.500 0.102 0.000 1.365 187 K HN 0.499 nan 8.250 nan 0.000 0.466 188 H N -0.811 118.284 119.070 0.041 0.000 2.535 188 H HA 0.014 4.574 4.556 0.008 0.000 0.273 188 H C 0.434 175.722 175.328 -0.067 0.000 0.983 188 H CA 0.840 56.908 56.048 0.034 0.000 1.238 188 H CB 0.751 30.584 29.762 0.118 0.000 1.412 188 H HN 0.155 nan 8.280 nan 0.000 0.562 189 T N 0.249 114.756 114.554 -0.078 0.000 2.900 189 T HA 0.134 4.488 4.350 0.008 0.000 0.295 189 T C -1.155 173.342 174.700 -0.339 0.000 1.044 189 T CA -0.752 61.192 62.100 -0.259 0.000 0.995 189 T CB 2.721 71.306 68.868 -0.471 0.000 1.072 189 T HN 0.070 nan 8.240 nan 0.000 0.473 190 D N 1.370 121.609 120.400 -0.268 0.000 2.414 190 D HA 0.280 4.925 4.640 0.008 0.000 0.232 190 D C -0.904 175.335 176.300 -0.102 0.000 1.070 190 D CA -0.418 53.482 54.000 -0.167 0.000 0.839 190 D CB 0.383 41.155 40.800 -0.045 0.000 1.079 190 D HN 0.420 nan 8.370 nan 0.000 0.521 191 Y N 2.301 122.628 120.300 0.045 0.000 2.544 191 Y HA 0.077 4.631 4.550 0.008 0.000 0.330 191 Y C 0.532 176.658 175.900 0.377 0.000 1.136 191 Y CA -0.728 57.431 58.100 0.098 0.000 1.417 191 Y CB 0.613 39.076 38.460 0.005 0.000 1.229 191 Y HN 0.447 nan 8.280 nan 0.000 0.532 192 W N 7.310 128.878 121.300 0.447 0.000 2.261 192 W HA 0.402 5.067 4.660 0.008 0.000 0.323 192 W C -1.178 175.605 176.519 0.441 0.000 1.243 192 W CA -0.520 57.001 57.345 0.294 0.000 1.210 192 W CB 0.439 30.063 29.460 0.273 0.000 1.149 192 W HN 0.527 nan 8.180 nan 0.000 0.562 193 Y N 1.363 121.607 120.300 -0.093 0.000 2.905 193 Y HA 0.469 5.024 4.550 0.008 0.000 0.322 193 Y C -0.117 175.474 175.900 -0.516 0.000 1.455 193 Y CA -1.145 56.910 58.100 -0.074 0.000 1.083 193 Y CB 0.910 39.438 38.460 0.113 0.000 1.473 193 Y HN 0.468 nan 8.280 nan 0.000 0.449 194 E N -1.121 119.167 120.200 0.147 0.000 2.502 194 E HA 0.133 4.487 4.350 0.008 0.000 0.206 194 E C 0.320 177.039 176.600 0.198 0.000 0.821 194 E CA 0.454 56.883 56.400 0.049 0.000 1.354 194 E CB 0.843 30.558 29.700 0.025 0.000 1.336 194 E HN 0.668 nan 8.360 nan 0.000 0.675 195 Q N -0.281 119.637 119.800 0.195 0.000 2.129 195 Q HA 0.162 4.507 4.340 0.008 0.000 0.164 195 Q C -0.860 175.093 176.000 -0.077 0.000 0.573 195 Q CA 0.382 56.222 55.803 0.061 0.000 0.812 195 Q CB 1.005 29.764 28.738 0.034 0.000 1.106 195 Q HN -0.137 nan 8.270 nan 0.000 0.405 196 D N 0.143 120.509 120.400 -0.057 0.000 2.464 196 D HA 0.156 4.801 4.640 0.008 0.000 0.243 196 D C 0.226 176.486 176.300 -0.068 0.000 1.104 196 D CA 0.053 53.996 54.000 -0.095 0.000 0.883 196 D CB 1.441 42.216 40.800 -0.041 0.000 1.050 196 D HN 0.226 nan 8.370 nan 0.000 0.524 197 S N 2.059 117.662 115.700 -0.161 0.000 2.423 197 S HA -0.292 4.183 4.470 0.008 0.000 0.238 197 S C 1.894 176.518 174.600 0.040 0.000 1.028 197 S CA 1.640 59.845 58.200 0.009 0.000 1.000 197 S CB 0.098 63.269 63.200 -0.048 0.000 0.797 197 S HN 0.422 nan 8.310 nan 0.000 0.487 198 A N 0.963 123.772 122.820 -0.018 0.000 1.930 198 A HA 0.031 4.356 4.320 0.008 0.000 0.217 198 A C 2.262 179.849 177.584 0.005 0.000 1.175 198 A CA 1.473 53.504 52.037 -0.010 0.000 0.627 198 A CB -0.500 18.505 19.000 0.008 0.000 0.815 198 A HN 0.611 nan 8.150 nan 0.000 0.443 199 K N -0.692 119.713 120.400 0.008 0.000 2.426 199 K HA 0.043 4.368 4.320 0.008 0.000 0.193 199 K C 1.410 178.007 176.600 -0.005 0.000 1.028 199 K CA 0.436 56.723 56.287 0.000 0.000 1.047 199 K CB 0.091 32.589 32.500 -0.003 0.000 0.821 199 K HN 0.584 nan 8.250 nan 0.000 0.513 200 E N -0.793 119.424 120.200 0.029 0.000 2.230 200 E HA -0.066 4.288 4.350 0.008 0.000 0.192 200 E C -0.351 176.106 176.600 -0.239 0.000 0.987 200 E CA 0.553 56.928 56.400 -0.042 0.000 0.841 200 E CB 0.275 30.019 29.700 0.073 0.000 0.783 200 E HN 0.123 nan 8.360 nan 0.000 0.481 201 W N 1.325 122.544 121.300 -0.134 0.000 2.627 201 W HA 0.341 5.006 4.660 0.007 0.000 0.339 201 W C -2.213 174.206 176.519 -0.167 0.000 1.058 201 W CA -2.182 55.060 57.345 -0.170 0.000 1.223 201 W CB 0.247 29.517 29.460 -0.318 0.000 1.389 201 W HN -0.162 nan 8.180 nan 0.000 0.541 202 P HA 0.229 nan 4.420 nan 0.000 0.278 202 P C -1.201 176.058 177.300 -0.069 0.000 1.258 202 P CA -0.715 62.376 63.100 -0.015 0.000 0.811 202 P CB 0.679 32.364 31.700 -0.024 0.000 1.063 203 Q N 0.135 119.845 119.800 -0.150 0.000 2.256 203 Q HA 0.416 4.760 4.340 0.008 0.000 0.254 203 Q C 0.043 175.913 176.000 -0.218 0.000 0.916 203 Q CA -0.699 54.938 55.803 -0.277 0.000 0.932 203 Q CB 0.804 29.304 28.738 -0.396 0.000 1.207 203 Q HN 0.498 nan 8.270 nan 0.000 0.426 204 S N 1.183 116.744 115.700 -0.233 0.000 2.585 204 S HA 0.063 4.537 4.470 0.008 0.000 0.273 204 S C 0.913 175.401 174.600 -0.185 0.000 1.339 204 S CA -0.706 57.391 58.200 -0.171 0.000 1.028 204 S CB 1.393 64.499 63.200 -0.157 0.000 0.906 204 S HN 0.811 nan 8.310 nan 0.000 0.528 205 K N 1.313 121.637 120.400 -0.126 0.000 2.228 205 K HA -0.229 4.096 4.320 0.008 0.000 0.205 205 K C 1.065 177.559 176.600 -0.178 0.000 1.045 205 K CA 1.697 57.907 56.287 -0.127 0.000 0.931 205 K CB -0.409 32.053 32.500 -0.063 0.000 0.727 205 K HN 0.633 nan 8.250 nan 0.000 0.458 206 N N 0.446 119.045 118.700 -0.169 0.000 2.430 206 N HA -0.134 4.611 4.740 0.008 0.000 0.186 206 N C 1.406 176.778 175.510 -0.230 0.000 1.032 206 N CA 0.850 53.761 53.050 -0.232 0.000 0.893 206 N CB -0.521 37.677 38.487 -0.482 0.000 0.957 206 N HN 0.281 nan 8.380 nan 0.000 0.442 207 C N 0.560 119.722 119.300 -0.229 0.000 2.446 207 C HA -0.002 4.463 4.460 0.008 0.000 0.279 207 C C 2.163 177.272 174.990 0.198 0.000 1.366 207 C CA 0.077 59.051 59.018 -0.073 0.000 1.763 207 C CB -0.816 26.614 27.740 -0.517 0.000 1.929 207 C HN 0.498 nan 8.230 nan 0.000 0.509 208 E N -0.752 119.412 120.200 -0.060 0.000 2.472 208 E HA -0.132 4.222 4.350 0.008 0.000 0.200 208 E C 0.823 177.355 176.600 -0.113 0.000 1.046 208 E CA 0.951 57.282 56.400 -0.115 0.000 0.871 208 E CB -0.073 29.458 29.700 -0.282 0.000 0.806 208 E HN 0.814 nan 8.360 nan 0.000 0.533 209 Y N -0.137 120.245 120.300 0.137 0.000 2.458 209 Y HA 0.249 4.804 4.550 0.008 0.000 0.256 209 Y C 0.610 176.622 175.900 0.187 0.000 1.159 209 Y CA -0.375 57.827 58.100 0.171 0.000 1.261 209 Y CB 0.729 39.353 38.460 0.274 0.000 1.119 209 Y HN -0.098 nan 8.280 nan 0.000 0.524 210 E N -0.525 119.865 120.200 0.315 0.000 2.445 210 E HA 0.242 4.597 4.350 0.008 0.000 0.273 210 E C -1.500 175.124 176.600 0.040 0.000 0.961 210 E CA -0.998 55.536 56.400 0.223 0.000 0.807 210 E CB 1.562 31.437 29.700 0.292 0.000 1.362 210 E HN -0.043 nan 8.360 nan 0.000 0.453 211 D N 1.093 121.394 120.400 -0.166 0.000 2.277 211 D HA 0.305 4.950 4.640 0.008 0.000 0.250 211 D C -2.477 173.282 176.300 -0.902 0.000 1.032 211 D CA -1.373 52.394 54.000 -0.388 0.000 0.947 211 D CB 0.774 41.440 40.800 -0.224 0.000 1.159 211 D HN -0.012 nan 8.370 nan 0.000 0.460 212 P HA 0.056 nan 4.420 nan 0.000 0.267 212 P C -1.921 175.083 177.300 -0.494 0.000 1.200 212 P CA -0.792 61.669 63.100 -1.066 0.000 0.772 212 P CB 0.159 31.466 31.700 -0.655 0.000 0.855 213 P HA -0.087 nan 4.420 nan 0.000 0.221 213 P C -0.671 176.587 177.300 -0.069 0.000 1.150 213 P CA 0.835 63.883 63.100 -0.086 0.000 0.800 213 P CB -0.165 31.566 31.700 0.052 0.000 0.787 214 N N 0.017 118.668 118.700 -0.081 0.000 2.394 214 N HA -0.114 4.631 4.740 0.008 0.000 0.288 214 N C 0.716 176.223 175.510 -0.005 0.000 1.501 214 N CA 0.782 53.803 53.050 -0.048 0.000 0.707 214 N CB -0.550 37.903 38.487 -0.056 0.000 0.936 214 N HN 0.250 nan 8.380 nan 0.000 0.475 215 E N 0.281 120.486 120.200 0.008 0.000 2.209 215 E HA -0.103 4.252 4.350 0.008 0.000 0.196 215 E C 1.843 178.458 176.600 0.025 0.000 0.993 215 E CA 1.806 58.222 56.400 0.027 0.000 0.819 215 E CB -0.525 29.189 29.700 0.024 0.000 0.745 215 E HN 0.662 nan 8.360 nan 0.000 0.477 216 G N 0.333 109.141 108.800 0.012 0.000 2.534 216 G HA2 -0.113 3.852 3.960 0.008 0.000 0.217 216 G HA3 -0.113 3.852 3.960 0.008 0.000 0.217 216 G C 0.032 174.942 174.900 0.017 0.000 1.128 216 G CA 0.335 45.442 45.100 0.012 0.000 0.784 216 G HN 0.151 nan 8.290 nan 0.000 0.542 217 D N 0.885 121.295 120.400 0.016 0.000 2.264 217 D HA 0.438 5.082 4.640 0.008 0.000 0.249 217 D C -2.208 174.122 176.300 0.050 0.000 1.070 217 D CA -1.161 52.851 54.000 0.019 0.000 0.912 217 D CB 1.409 42.207 40.800 -0.003 0.000 1.193 217 D HN 0.032 nan 8.370 nan 0.000 0.427 218 P HA 0.244 nan 4.420 nan 0.000 0.286 218 P C -0.359 177.031 177.300 0.149 0.000 1.261 218 P CA -0.775 62.397 63.100 0.119 0.000 0.821 218 P CB 0.402 32.176 31.700 0.123 0.000 1.013 219 F N 1.857 121.852 119.950 0.076 0.000 2.604 219 F HA -0.036 4.496 4.527 0.008 0.000 0.393 219 F C 0.498 176.357 175.800 0.098 0.000 1.043 219 F CA 0.119 58.171 58.000 0.087 0.000 1.227 219 F CB -0.026 39.035 39.000 0.102 0.000 1.016 219 F HN 0.221 nan 8.300 nan 0.000 0.556 220 D N 6.232 126.153 120.400 -0.799 0.000 2.352 220 D HA 0.065 4.710 4.640 0.008 0.000 0.245 220 D C 0.335 175.919 176.300 -1.194 0.000 1.224 220 D CA -0.094 53.410 54.000 -0.826 0.000 0.879 220 D CB 0.145 40.643 40.800 -0.503 0.000 1.057 220 D HN 0.504 nan 8.370 nan 0.000 0.491 221 Y N 2.531 122.475 120.300 -0.593 0.000 2.117 221 Y HA 0.154 4.709 4.550 0.008 0.000 0.277 221 Y C 1.002 176.837 175.900 -0.110 0.000 1.104 221 Y CA 0.184 58.159 58.100 -0.209 0.000 1.089 221 Y CB -0.700 37.817 38.460 0.094 0.000 0.999 221 Y HN 0.023 nan 8.280 nan 0.000 0.480 222 K N 1.891 122.233 120.400 -0.097 0.000 2.315 222 K HA 0.443 4.768 4.320 0.008 0.000 0.281 222 K C -0.957 175.567 176.600 -0.126 0.000 1.086 222 K CA 0.485 56.741 56.287 -0.052 0.000 1.042 222 K CB -0.190 32.287 32.500 -0.038 0.000 0.949 222 K HN 0.535 nan 8.250 nan 0.000 0.450 223 A N 3.856 126.646 122.820 -0.051 0.000 2.518 223 A HA 0.217 4.541 4.320 0.008 0.000 0.295 223 A C -1.099 176.497 177.584 0.019 0.000 1.052 223 A CA -0.844 51.163 52.037 -0.049 0.000 0.824 223 A CB 1.039 19.978 19.000 -0.100 0.000 1.325 223 A HN 0.631 nan 8.150 nan 0.000 0.394 224 Q N 0.552 120.361 119.800 0.015 0.000 2.240 224 Q HA 0.739 5.083 4.340 0.008 0.000 0.260 224 Q C 0.103 176.098 176.000 -0.008 0.000 1.018 224 Q CA -0.770 55.051 55.803 0.030 0.000 0.898 224 Q CB 2.215 30.971 28.738 0.031 0.000 1.301 224 Q HN 1.140 nan 8.270 nan 0.000 0.469 225 A N 1.888 124.675 122.820 -0.055 0.000 2.376 225 A HA 0.266 4.591 4.320 0.008 0.000 0.298 225 A C -0.896 176.661 177.584 -0.044 0.000 1.271 225 A CA -0.060 51.861 52.037 -0.193 0.000 0.926 225 A CB -0.076 18.626 19.000 -0.497 0.000 1.141 225 A HN 0.516 nan 8.150 nan 0.000 0.539 226 D N 0.754 121.132 120.400 -0.035 0.000 2.350 226 D HA 0.673 5.318 4.640 0.008 0.000 0.238 226 D C -0.385 175.939 176.300 0.040 0.000 0.989 226 D CA 0.341 54.398 54.000 0.095 0.000 0.921 226 D CB 1.472 42.302 40.800 0.049 0.000 1.297 226 D HN 0.546 nan 8.370 nan 0.000 0.490 227 T N 0.928 115.593 114.554 0.185 0.000 1.377 227 T HA -0.165 4.190 4.350 0.008 0.000 0.677 227 T C -0.988 173.696 174.700 -0.026 0.000 0.963 227 T CA 0.268 62.401 62.100 0.055 0.000 3.590 227 T CB -1.194 67.650 68.868 -0.040 0.000 2.055 227 T HN 0.172 nan 8.240 nan 0.000 0.401 228 F N 2.552 122.330 119.950 -0.287 0.000 2.508 228 F HA 0.592 5.124 4.527 0.008 0.000 0.325 228 F C 0.195 175.724 175.800 -0.451 0.000 1.090 228 F CA -1.497 56.341 58.000 -0.269 0.000 0.945 228 F CB 1.207 39.993 39.000 -0.357 0.000 1.156 228 F HN 0.449 nan 8.300 nan 0.000 0.463 229 Y N 2.781 123.001 120.300 -0.133 0.000 2.902 229 Y HA 0.458 5.013 4.550 0.008 0.000 0.353 229 Y C 0.132 175.874 175.900 -0.263 0.000 1.116 229 Y CA -0.655 57.337 58.100 -0.179 0.000 1.222 229 Y CB 0.018 38.429 38.460 -0.081 0.000 1.302 229 Y HN 0.439 nan 8.280 nan 0.000 0.590 230 M N 1.315 120.682 119.600 -0.387 0.000 2.245 230 M HA 0.315 4.800 4.480 0.008 0.000 0.292 230 M C 0.071 176.123 176.300 -0.414 0.000 1.176 230 M CA -0.197 54.850 55.300 -0.422 0.000 1.035 230 M CB 0.725 33.006 32.600 -0.531 0.000 1.440 230 M HN 0.345 nan 8.290 nan 0.000 0.494 231 N N 0.418 119.005 118.700 -0.189 0.000 2.976 231 N HA 0.250 4.994 4.740 0.008 0.000 0.249 231 N C -2.203 173.353 175.510 0.077 0.000 1.258 231 N CA -0.140 52.890 53.050 -0.033 0.000 0.864 231 N CB 1.180 39.674 38.487 0.011 0.000 1.551 231 N HN 0.398 nan 8.380 nan 0.000 0.607 232 V N 1.792 121.804 119.914 0.163 0.000 2.509 232 V HA 0.478 4.603 4.120 0.008 0.000 0.284 232 V C 0.617 176.785 176.094 0.124 0.000 1.047 232 V CA -0.562 61.835 62.300 0.162 0.000 0.952 232 V CB 1.607 33.554 31.823 0.207 0.000 0.988 232 V HN 0.539 nan 8.190 nan 0.000 0.469 233 E N 2.602 122.860 120.200 0.097 0.000 2.222 233 E HA 0.529 4.883 4.350 0.008 0.000 0.267 233 E C -0.591 176.050 176.600 0.068 0.000 0.884 233 E CA -0.469 55.977 56.400 0.077 0.000 0.764 233 E CB 2.015 31.755 29.700 0.066 0.000 1.169 233 E HN 0.854 nan 8.360 nan 0.000 0.413 234 S N 1.977 117.712 115.700 0.058 0.000 2.578 234 S HA 0.246 4.721 4.470 0.008 0.000 0.283 234 S C 0.933 175.560 174.600 0.044 0.000 1.195 234 S CA -0.786 57.445 58.200 0.051 0.000 1.050 234 S CB 1.673 64.899 63.200 0.044 0.000 1.012 234 S HN 0.355 nan 8.310 nan 0.000 0.511 235 V N 1.595 121.535 119.914 0.043 0.000 2.535 235 V HA 0.332 4.457 4.120 0.008 0.000 0.246 235 V C 1.989 178.101 176.094 0.030 0.000 1.045 235 V CA 1.245 63.566 62.300 0.035 0.000 1.058 235 V CB -1.280 30.564 31.823 0.035 0.000 0.689 235 V HN 1.295 nan 8.190 nan 0.000 0.461 236 G N -0.132 108.686 108.800 0.031 0.000 2.672 236 G HA2 -0.210 3.754 3.960 0.008 0.000 0.197 236 G HA3 -0.210 3.754 3.960 0.008 0.000 0.197 236 G C 1.063 175.979 174.900 0.028 0.000 0.995 236 G CA 0.626 45.742 45.100 0.027 0.000 0.754 236 G HN 0.563 nan 8.290 nan 0.000 0.505 237 S N -0.296 115.423 115.700 0.031 0.000 2.428 237 S HA 0.364 4.839 4.470 0.008 0.000 0.230 237 S C 0.873 175.492 174.600 0.032 0.000 1.014 237 S CA 0.751 58.970 58.200 0.033 0.000 0.957 237 S CB 0.188 63.411 63.200 0.038 0.000 0.784 237 S HN 0.474 nan 8.310 nan 0.000 0.499 238 I N 2.506 123.095 120.570 0.031 0.000 2.465 238 I HA 0.435 4.610 4.170 0.008 0.000 0.291 238 I C -2.613 173.519 176.117 0.024 0.000 1.014 238 I CA -2.891 58.425 61.300 0.026 0.000 1.093 238 I CB 2.032 40.047 38.000 0.026 0.000 1.267 238 I HN -0.083 nan 8.210 nan 0.000 0.431 239 P HA -0.052 nan 4.420 nan 0.000 0.269 239 P C 1.117 178.428 177.300 0.019 0.000 1.205 239 P CA -0.204 62.906 63.100 0.016 0.000 0.780 239 P CB 0.379 32.085 31.700 0.009 0.000 0.858 240 V N 0.711 120.638 119.914 0.022 0.000 2.231 240 V HA -0.329 3.796 4.120 0.008 0.000 0.250 240 V C 2.080 178.181 176.094 0.012 0.000 1.058 240 V CA 2.477 64.793 62.300 0.027 0.000 1.022 240 V CB -1.717 30.127 31.823 0.034 0.000 0.640 240 V HN 0.654 nan 8.190 nan 0.000 0.445 241 D N 0.056 120.452 120.400 -0.006 0.000 2.116 241 D HA -0.298 4.347 4.640 0.008 0.000 0.193 241 D C 2.026 178.309 176.300 -0.029 0.000 0.998 241 D CA 2.045 56.026 54.000 -0.033 0.000 0.836 241 D CB -0.543 40.235 40.800 -0.038 0.000 0.951 241 D HN 0.515 nan 8.370 nan 0.000 0.449 242 Q N 0.535 120.327 119.800 -0.014 0.000 2.096 242 Q HA -0.088 4.257 4.340 0.008 0.000 0.204 242 Q C 2.816 178.816 176.000 -0.001 0.000 0.982 242 Q CA 0.861 56.658 55.803 -0.009 0.000 0.850 242 Q CB -0.617 28.120 28.738 -0.002 0.000 0.901 242 Q HN 0.368 nan 8.270 nan 0.000 0.422 243 V N 0.973 120.894 119.914 0.011 0.000 2.231 243 V HA -0.259 3.866 4.120 0.008 0.000 0.250 243 V C 2.476 178.583 176.094 0.021 0.000 1.058 243 V CA 2.066 64.382 62.300 0.025 0.000 1.022 243 V CB -1.291 30.558 31.823 0.043 0.000 0.640 243 V HN 0.305 nan 8.190 nan 0.000 0.445 244 V N -0.444 119.477 119.914 0.011 0.000 2.407 244 V HA -0.195 3.930 4.120 0.008 0.000 0.248 244 V C 2.249 178.326 176.094 -0.029 0.000 1.055 244 V CA 2.437 64.733 62.300 -0.006 0.000 1.049 244 V CB -0.082 31.707 31.823 -0.058 0.000 0.662 244 V HN 0.326 nan 8.190 nan 0.000 0.455 245 V N 0.473 120.365 119.914 -0.037 0.000 2.270 245 V HA -0.185 3.939 4.120 0.008 0.000 0.245 245 V C 2.790 178.873 176.094 -0.018 0.000 1.043 245 V CA 2.603 64.881 62.300 -0.036 0.000 1.014 245 V CB -0.839 30.961 31.823 -0.038 0.000 0.645 245 V HN 0.496 nan 8.190 nan 0.000 0.447 246 R N 0.052 120.547 120.500 -0.008 0.000 2.096 246 R HA -0.109 4.236 4.340 0.008 0.000 0.235 246 R C 2.423 178.727 176.300 0.006 0.000 1.127 246 R CA 1.417 57.517 56.100 0.000 0.000 0.968 246 R CB -0.918 29.384 30.300 0.005 0.000 0.861 246 R HN 0.613 nan 8.270 nan 0.000 0.440 247 G N 1.631 110.438 108.800 0.012 0.000 2.586 247 G HA2 -0.297 3.668 3.960 0.008 0.000 0.218 247 G HA3 -0.297 3.668 3.960 0.008 0.000 0.218 247 G C 1.402 176.308 174.900 0.011 0.000 1.216 247 G CA 1.276 46.388 45.100 0.019 0.000 0.786 247 G HN 0.206 nan 8.290 nan 0.000 0.583 248 I N 0.761 121.331 120.570 0.001 0.000 2.145 248 I HA -0.240 3.935 4.170 0.008 0.000 0.244 248 I C 2.478 178.591 176.117 -0.006 0.000 1.075 248 I CA 1.630 62.926 61.300 -0.007 0.000 1.332 248 I CB -0.383 37.605 38.000 -0.020 0.000 1.033 248 I HN 0.114 nan 8.210 nan 0.000 0.410 249 D N 0.737 121.133 120.400 -0.006 0.000 2.087 249 D HA -0.170 4.475 4.640 0.008 0.000 0.192 249 D C 2.197 178.497 176.300 0.001 0.000 0.993 249 D CA 1.957 55.955 54.000 -0.004 0.000 0.828 249 D CB -0.190 40.608 40.800 -0.004 0.000 0.968 249 D HN 0.218 nan 8.370 nan 0.000 0.448 250 T N 0.953 115.510 114.554 0.006 0.000 2.759 250 T HA -0.171 4.183 4.350 0.008 0.000 0.269 250 T C 1.780 176.484 174.700 0.007 0.000 1.042 250 T CA 0.747 62.853 62.100 0.009 0.000 1.140 250 T CB -0.316 68.562 68.868 0.016 0.000 0.864 250 T HN 0.038 nan 8.240 nan 0.000 0.455 251 L N 1.247 122.473 121.223 0.006 0.000 1.932 251 L HA -0.090 4.254 4.340 0.008 0.000 0.217 251 L C 2.605 179.475 176.870 -0.000 0.000 1.077 251 L CA 1.968 56.811 54.840 0.004 0.000 0.765 251 L CB -1.233 40.829 42.059 0.005 0.000 0.888 251 L HN 0.245 nan 8.230 nan 0.000 0.433 252 Q N -0.733 119.065 119.800 -0.003 0.000 2.182 252 Q HA -0.325 4.020 4.340 0.008 0.000 0.213 252 Q C 2.135 178.132 176.000 -0.004 0.000 1.000 252 Q CA 2.543 58.343 55.803 -0.005 0.000 0.889 252 Q CB -0.044 28.689 28.738 -0.007 0.000 0.932 252 Q HN 0.532 nan 8.270 nan 0.000 0.415 253 K N 0.209 120.607 120.400 -0.002 0.000 1.965 253 K HA -0.191 4.134 4.320 0.008 0.000 0.214 253 K C 2.038 178.635 176.600 -0.005 0.000 1.046 253 K CA 1.879 58.164 56.287 -0.002 0.000 0.944 253 K CB -0.236 32.265 32.500 0.001 0.000 0.726 253 K HN 0.270 nan 8.250 nan 0.000 0.441 254 K N 0.879 121.276 120.400 -0.005 0.000 2.442 254 K HA -0.044 4.280 4.320 0.008 0.000 0.198 254 K C 1.615 178.211 176.600 -0.007 0.000 1.044 254 K CA 0.965 57.247 56.287 -0.009 0.000 0.948 254 K CB -0.009 32.486 32.500 -0.009 0.000 0.762 254 K HN -0.090 nan 8.250 nan 0.000 0.472 255 V N 1.093 121.004 119.914 -0.005 0.000 2.488 255 V HA -0.089 4.036 4.120 0.008 0.000 0.246 255 V C 2.491 178.581 176.094 -0.005 0.000 1.046 255 V CA 1.742 64.039 62.300 -0.005 0.000 1.053 255 V CB -0.181 31.640 31.823 -0.004 0.000 0.679 255 V HN 0.555 nan 8.190 nan 0.000 0.458 256 A N 0.433 123.250 122.820 -0.006 0.000 1.975 256 A HA -0.098 4.226 4.320 0.008 0.000 0.215 256 A C 2.444 180.024 177.584 -0.007 0.000 1.170 256 A CA 1.369 53.403 52.037 -0.006 0.000 0.656 256 A CB -0.584 18.413 19.000 -0.005 0.000 0.821 256 A HN 0.608 nan 8.150 nan 0.000 0.449 257 S N -0.297 115.397 115.700 -0.009 0.000 2.493 257 S HA -0.106 4.369 4.470 0.008 0.000 0.243 257 S C 1.652 176.245 174.600 -0.012 0.000 0.991 257 S CA 1.402 59.594 58.200 -0.012 0.000 0.957 257 S CB -0.609 62.580 63.200 -0.018 0.000 0.756 257 S HN 0.493 nan 8.310 nan 0.000 0.521 258 I N -0.152 120.412 120.570 -0.009 0.000 2.368 258 I HA 0.048 4.223 4.170 0.008 0.000 0.238 258 I C 2.253 178.367 176.117 -0.006 0.000 1.076 258 I CA 0.460 61.755 61.300 -0.008 0.000 1.397 258 I CB -0.369 37.627 38.000 -0.007 0.000 1.141 258 I HN 0.283 nan 8.210 nan 0.000 0.430 259 L N 0.831 122.052 121.223 -0.005 0.000 2.151 259 L HA -0.255 4.090 4.340 0.008 0.000 0.215 259 L C 2.106 178.975 176.870 -0.003 0.000 1.084 259 L CA 1.877 56.715 54.840 -0.003 0.000 0.764 259 L CB -0.659 41.398 42.059 -0.003 0.000 0.891 259 L HN 0.244 nan 8.230 nan 0.000 0.435 260 L N -0.891 120.330 121.223 -0.004 0.000 2.071 260 L HA 0.105 4.450 4.340 0.008 0.000 0.201 260 L C 2.500 179.368 176.870 -0.004 0.000 1.076 260 L CA 1.829 56.667 54.840 -0.003 0.000 0.755 260 L CB -0.982 41.074 42.059 -0.004 0.000 0.915 260 L HN 0.161 nan 8.230 nan 0.000 0.445 261 A N -0.332 122.484 122.820 -0.006 0.000 1.986 261 A HA -0.246 4.078 4.320 0.008 0.000 0.220 261 A C 2.347 179.929 177.584 -0.005 0.000 1.171 261 A CA 2.161 54.194 52.037 -0.006 0.000 0.640 261 A CB -1.140 17.854 19.000 -0.010 0.000 0.811 261 A HN 0.580 nan 8.150 nan 0.000 0.451 262 L N -0.538 120.682 121.223 -0.004 0.000 1.989 262 L HA -0.173 4.171 4.340 0.008 0.000 0.211 262 L C 2.548 179.418 176.870 -0.001 0.000 1.071 262 L CA 2.268 57.107 54.840 -0.003 0.000 0.749 262 L CB -0.480 41.578 42.059 -0.002 0.000 0.890 262 L HN 0.420 nan 8.230 nan 0.000 0.431 263 T N -0.899 113.655 114.554 -0.000 0.000 2.977 263 T HA -0.195 4.159 4.350 0.008 0.000 0.271 263 T C 1.431 176.133 174.700 0.003 0.000 1.105 263 T CA 1.041 63.142 62.100 0.002 0.000 1.116 263 T CB -0.209 68.660 68.868 0.002 0.000 0.878 263 T HN 0.479 nan 8.240 nan 0.000 0.509 264 Q N -0.389 119.412 119.800 0.002 0.000 2.247 264 Q HA 0.370 4.715 4.340 0.008 0.000 0.205 264 Q C 1.517 177.518 176.000 0.002 0.000 0.896 264 Q CA 0.079 55.883 55.803 0.003 0.000 0.950 264 Q CB 0.103 28.842 28.738 0.001 0.000 1.054 264 Q HN 0.429 nan 8.270 nan 0.000 0.482 265 M N -0.968 118.633 119.600 0.001 0.000 2.211 265 M HA 0.035 4.520 4.480 0.008 0.000 0.338 265 M C -0.079 176.222 176.300 0.002 0.000 0.893 265 M CA 0.284 55.584 55.300 -0.000 0.000 1.096 265 M CB 0.883 33.481 32.600 -0.003 0.000 1.923 265 M HN 0.094 nan 8.290 nan 0.000 0.656 266 D N 0.862 121.265 120.400 0.004 0.000 2.084 266 D HA -0.158 4.486 4.640 0.008 0.000 0.199 266 D C 1.031 177.339 176.300 0.012 0.000 0.981 266 D CA 1.117 55.121 54.000 0.007 0.000 0.841 266 D CB -0.302 40.502 40.800 0.007 0.000 0.997 266 D HN 0.349 nan 8.370 nan 0.000 0.454 267 Q N 0.508 120.317 119.800 0.015 0.000 2.380 267 Q HA -0.034 4.311 4.340 0.008 0.000 0.254 267 Q C -0.251 175.765 176.000 0.027 0.000 0.927 267 Q CA 0.179 55.996 55.803 0.023 0.000 0.950 267 Q CB 0.099 28.850 28.738 0.023 0.000 1.206 267 Q HN 0.091 nan 8.270 nan 0.000 0.414 268 D N -0.964 119.448 120.400 0.020 0.000 2.871 268 D HA 0.040 4.685 4.640 0.008 0.000 0.291 268 D C 0.957 177.258 176.300 0.001 0.000 1.150 268 D CA 0.570 54.578 54.000 0.013 0.000 0.999 268 D CB 0.515 41.317 40.800 0.003 0.000 1.452 268 D HN -0.029 nan 8.370 nan 0.000 0.465 269 K N -0.076 120.323 120.400 -0.002 0.000 2.128 269 K HA 0.178 4.503 4.320 0.008 0.000 0.202 269 K C 1.911 178.512 176.600 0.001 0.000 1.050 269 K CA 0.650 56.929 56.287 -0.013 0.000 0.966 269 K CB -0.066 32.426 32.500 -0.014 0.000 0.759 269 K HN -0.005 nan 8.250 nan 0.000 0.454 270 V N 1.732 121.655 119.914 0.015 0.000 2.809 270 V HA -0.133 3.991 4.120 0.008 0.000 0.256 270 V C 1.814 177.940 176.094 0.053 0.000 1.080 270 V CA 1.342 63.659 62.300 0.028 0.000 1.102 270 V CB -0.513 31.324 31.823 0.022 0.000 0.705 270 V HN 0.344 nan 8.190 nan 0.000 0.475 271 N N -0.728 118.012 118.700 0.067 0.000 2.272 271 N HA 0.108 4.853 4.740 0.008 0.000 0.195 271 N C 0.119 175.765 175.510 0.227 0.000 1.048 271 N CA 0.947 54.063 53.050 0.111 0.000 0.912 271 N CB 0.461 39.003 38.487 0.090 0.000 1.096 271 N HN 0.348 nan 8.380 nan 0.000 0.471 272 F N 0.000 119.950 119.950 -0.000 0.000 2.286 272 F HA 0.000 4.532 4.527 0.008 0.000 0.279 272 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 272 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 272 F HN 0.000 nan 8.300 nan 0.000 0.574