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 3npy_1_B DATA FIRST_RESID 4 DATA SEQUENCE KYRVRKNVLH LTDTEKRDFV RTVLILKEKG IYDRYIAWHG AAGKFHTPPG DATA SEQUENCE SDRNAAHMSS AFLPWHREYL LRFERDLQSI NPEVTLPYWE WETDAQMQDP DATA SEQUENCE SQSQIWSADF MGGNGNPIKD FIVDTGPFAA GRWTTIDEQG NPSGGLKRNF DATA SEQUENCE GATKEAPTLP TRDDVLNALK ITQYDTPPWD MTSQNSFRNQ LEGFINGPQL DATA SEQUENCE HNRVHRWVGG QMGVVPTAPN DPVFFLHHAN VDRIWAVWQI IHRNQNYQPM DATA SEQUENCE KNGPFGQNFR DPMYPWNTTP EDVMNHRKLG YVYDI 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.647 176.600 0.079 0.000 0.988 4 K CA 0.000 56.299 56.287 0.019 0.000 0.838 4 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 5 Y N 1.882 122.190 120.300 0.013 0.000 2.184 5 Y HA 0.149 4.706 4.550 0.012 0.000 0.290 5 Y C 0.472 176.401 175.900 0.048 0.000 1.129 5 Y CA 1.100 59.216 58.100 0.026 0.000 1.144 5 Y CB 0.423 38.894 38.460 0.018 0.000 0.995 5 Y HN -0.098 nan 8.280 nan 0.000 0.513 6 R N 0.736 121.393 120.500 0.262 0.000 2.484 6 R HA 0.186 4.533 4.340 0.011 0.000 0.293 6 R C -1.013 175.360 176.300 0.121 0.000 1.023 6 R CA -0.055 56.162 56.100 0.196 0.000 1.037 6 R CB 0.761 31.180 30.300 0.198 0.000 0.951 6 R HN 0.034 nan 8.270 nan 0.000 0.418 7 V N 5.292 125.248 119.914 0.070 0.000 2.384 7 V HA 0.337 4.464 4.120 0.011 0.000 0.287 7 V C -0.435 175.697 176.094 0.063 0.000 1.020 7 V CA -0.787 61.546 62.300 0.055 0.000 0.850 7 V CB 1.378 33.218 31.823 0.029 0.000 0.987 7 V HN 0.680 nan 8.190 nan 0.000 0.436 8 R N 5.498 126.030 120.500 0.053 0.000 2.202 8 R HA 0.485 4.832 4.340 0.011 0.000 0.334 8 R C -0.405 176.072 176.300 0.295 0.000 1.036 8 R CA -0.194 55.962 56.100 0.095 0.000 0.878 8 R CB 0.967 31.186 30.300 -0.136 0.000 1.067 8 R HN 0.675 nan 8.270 nan 0.000 0.457 9 K N 1.687 122.184 120.400 0.161 0.000 2.156 9 K HA 0.198 4.525 4.320 0.011 0.000 0.250 9 K C -0.246 176.059 176.600 -0.492 0.000 0.955 9 K CA -1.045 55.256 56.287 0.023 0.000 0.855 9 K CB 1.150 33.648 32.500 -0.004 0.000 1.101 9 K HN 0.386 nan 8.250 nan 0.000 0.434 10 N N 1.330 119.513 118.700 -0.862 0.000 2.458 10 N HA -0.060 4.686 4.740 0.011 0.000 0.258 10 N C 0.763 175.833 175.510 -0.733 0.000 1.219 10 N CA 0.244 52.459 53.050 -1.391 0.000 0.902 10 N CB 1.059 38.736 38.487 -1.350 0.000 1.076 10 N HN 0.302 nan 8.380 nan 0.000 0.455 11 V N 4.473 124.046 119.914 -0.568 0.000 2.982 11 V HA -0.164 3.963 4.120 0.011 0.000 0.265 11 V C 1.932 177.834 176.094 -0.321 0.000 1.122 11 V CA 1.181 63.279 62.300 -0.337 0.000 1.143 11 V CB -0.427 31.301 31.823 -0.158 0.000 0.726 11 V HN 0.637 nan 8.190 nan 0.000 0.507 12 L N -1.287 119.754 121.223 -0.302 0.000 2.567 12 L HA 0.117 4.464 4.340 0.011 0.000 0.225 12 L C 1.740 178.639 176.870 0.048 0.000 1.119 12 L CA 0.594 55.351 54.840 -0.139 0.000 0.871 12 L CB -0.320 41.692 42.059 -0.079 0.000 1.036 12 L HN 0.482 nan 8.230 nan 0.000 0.459 13 H N -1.030 117.939 119.070 -0.167 0.000 2.586 13 H HA 0.245 4.807 4.556 0.011 0.000 0.273 13 H C 0.444 175.700 175.328 -0.120 0.000 0.997 13 H CA -0.592 55.384 56.048 -0.121 0.000 1.177 13 H CB 0.825 30.529 29.762 -0.097 0.000 1.471 13 H HN 0.154 nan 8.280 nan 0.000 0.538 14 L N 2.544 123.733 121.223 -0.056 0.000 2.397 14 L HA 0.075 4.421 4.340 0.011 0.000 0.271 14 L C 1.057 177.873 176.870 -0.089 0.000 1.148 14 L CA -0.439 54.346 54.840 -0.093 0.000 0.825 14 L CB 0.937 42.886 42.059 -0.183 0.000 1.117 14 L HN 0.240 nan 8.230 nan 0.000 0.456 15 T N -2.232 112.290 114.554 -0.054 0.000 2.788 15 T HA 0.072 4.429 4.350 0.011 0.000 0.287 15 T C 0.685 175.349 174.700 -0.060 0.000 1.007 15 T CA -0.771 61.301 62.100 -0.046 0.000 1.005 15 T CB 0.965 69.820 68.868 -0.021 0.000 1.012 15 T HN 0.491 nan 8.240 nan 0.000 0.530 16 D N 0.131 120.503 120.400 -0.047 0.000 2.117 16 D HA -0.065 4.582 4.640 0.011 0.000 0.197 16 D C 2.222 178.518 176.300 -0.007 0.000 0.987 16 D CA 1.615 55.590 54.000 -0.040 0.000 0.829 16 D CB -0.788 39.997 40.800 -0.025 0.000 0.961 16 D HN 0.750 nan 8.370 nan 0.000 0.460 17 T N -0.020 114.536 114.554 0.004 0.000 2.708 17 T HA -0.152 4.204 4.350 0.011 0.000 0.266 17 T C 1.714 176.443 174.700 0.048 0.000 1.037 17 T CA 1.324 63.440 62.100 0.025 0.000 1.146 17 T CB -0.109 68.771 68.868 0.021 0.000 0.865 17 T HN 0.126 nan 8.240 nan 0.000 0.435 18 E N 0.291 120.514 120.200 0.038 0.000 2.097 18 E HA -0.165 4.192 4.350 0.011 0.000 0.196 18 E C 2.434 179.110 176.600 0.128 0.000 1.000 18 E CA 1.232 57.672 56.400 0.066 0.000 0.804 18 E CB -0.026 29.692 29.700 0.030 0.000 0.740 18 E HN 0.520 nan 8.360 nan 0.000 0.454 19 K N 0.225 120.675 120.400 0.084 0.000 2.057 19 K HA -0.093 4.233 4.320 0.011 0.000 0.206 19 K C 2.278 179.061 176.600 0.305 0.000 1.050 19 K CA 0.580 56.984 56.287 0.195 0.000 0.935 19 K CB -0.110 32.336 32.500 -0.090 0.000 0.715 19 K HN -0.025 nan 8.250 nan 0.000 0.439 20 R N 1.413 122.014 120.500 0.168 0.000 2.148 20 R HA -0.129 4.218 4.340 0.011 0.000 0.227 20 R C 0.893 177.267 176.300 0.123 0.000 1.103 20 R CA 1.414 57.595 56.100 0.135 0.000 0.983 20 R CB -0.043 30.301 30.300 0.073 0.000 0.874 20 R HN 0.188 nan 8.270 nan 0.000 0.451 21 D N -0.158 120.322 120.400 0.134 0.000 2.162 21 D HA -0.136 4.511 4.640 0.011 0.000 0.203 21 D C 1.578 177.962 176.300 0.140 0.000 0.967 21 D CA 0.761 54.826 54.000 0.109 0.000 0.840 21 D CB -0.330 40.527 40.800 0.095 0.000 0.972 21 D HN 0.168 nan 8.370 nan 0.000 0.482 22 F N 1.939 121.951 119.950 0.103 0.000 2.075 22 F HA -0.223 4.311 4.527 0.012 0.000 0.297 22 F C 2.216 178.087 175.800 0.119 0.000 1.113 22 F CA 1.128 59.200 58.000 0.119 0.000 1.218 22 F CB -0.425 38.693 39.000 0.196 0.000 0.984 22 F HN -0.251 nan 8.300 nan 0.000 0.472 23 V N 0.974 121.005 119.914 0.194 0.000 2.287 23 V HA -0.299 3.828 4.120 0.011 0.000 0.248 23 V C 2.700 178.769 176.094 -0.043 0.000 1.053 23 V CA 2.067 64.410 62.300 0.071 0.000 1.027 23 V CB -0.710 31.178 31.823 0.109 0.000 0.646 23 V HN 0.265 nan 8.190 nan 0.000 0.447 24 R N 0.092 120.582 120.500 -0.016 0.000 2.096 24 R HA -0.121 4.226 4.340 0.011 0.000 0.235 24 R C 2.346 178.615 176.300 -0.052 0.000 1.127 24 R CA 1.972 58.055 56.100 -0.028 0.000 0.968 24 R CB -1.180 29.117 30.300 -0.006 0.000 0.861 24 R HN 0.568 nan 8.270 nan 0.000 0.440 25 T N 0.528 115.022 114.554 -0.100 0.000 2.821 25 T HA -0.057 4.299 4.350 0.011 0.000 0.267 25 T C 1.956 176.559 174.700 -0.162 0.000 1.046 25 T CA 1.147 63.164 62.100 -0.139 0.000 1.139 25 T CB -0.104 68.656 68.868 -0.180 0.000 0.871 25 T HN -0.021 nan 8.240 nan 0.000 0.454 26 V N 1.571 121.354 119.914 -0.220 0.000 2.343 26 V HA -0.104 4.023 4.120 0.011 0.000 0.247 26 V C 2.443 178.610 176.094 0.122 0.000 1.051 26 V CA 1.409 63.660 62.300 -0.082 0.000 1.036 26 V CB -0.648 31.098 31.823 -0.129 0.000 0.654 26 V HN 0.448 nan 8.190 nan 0.000 0.451 27 L N -0.789 120.506 121.223 0.121 0.000 2.093 27 L HA -0.160 4.187 4.340 0.011 0.000 0.208 27 L C 2.337 179.264 176.870 0.096 0.000 1.085 27 L CA 1.565 56.516 54.840 0.185 0.000 0.755 27 L CB -0.480 41.638 42.059 0.098 0.000 0.904 27 L HN 0.264 nan 8.230 nan 0.000 0.435 28 I N -0.804 119.788 120.570 0.036 0.000 2.226 28 I HA -0.295 3.882 4.170 0.011 0.000 0.245 28 I C 2.383 178.513 176.117 0.023 0.000 1.100 28 I CA 0.906 62.214 61.300 0.013 0.000 1.374 28 I CB -0.159 37.833 38.000 -0.014 0.000 1.057 28 I HN 0.180 nan 8.210 nan 0.000 0.413 29 L N 0.859 122.101 121.223 0.030 0.000 2.042 29 L HA -0.230 4.117 4.340 0.011 0.000 0.210 29 L C 2.427 179.375 176.870 0.130 0.000 1.076 29 L CA 1.831 56.713 54.840 0.070 0.000 0.749 29 L CB -0.885 41.216 42.059 0.071 0.000 0.893 29 L HN 0.132 nan 8.230 nan 0.000 0.432 30 K N -0.365 120.105 120.400 0.116 0.000 2.002 30 K HA -0.186 4.141 4.320 0.011 0.000 0.209 30 K C 2.169 178.752 176.600 -0.028 0.000 1.048 30 K CA 1.400 57.685 56.287 -0.003 0.000 0.930 30 K CB -0.362 32.047 32.500 -0.151 0.000 0.714 30 K HN 0.154 nan 8.250 nan 0.000 0.438 31 E N 1.059 121.255 120.200 -0.006 0.000 2.118 31 E HA -0.192 4.165 4.350 0.011 0.000 0.195 31 E C 1.471 178.066 176.600 -0.009 0.000 0.992 31 E CA 1.370 57.762 56.400 -0.014 0.000 0.804 31 E CB 0.057 29.758 29.700 0.001 0.000 0.741 31 E HN 0.338 nan 8.360 nan 0.000 0.458 32 K N -1.266 119.137 120.400 0.004 0.000 2.365 32 K HA -0.020 4.307 4.320 0.011 0.000 0.199 32 K C 1.341 177.942 176.600 0.001 0.000 1.045 32 K CA 0.636 56.925 56.287 0.002 0.000 0.962 32 K CB 0.150 32.653 32.500 0.006 0.000 0.759 32 K HN 0.305 nan 8.250 nan 0.000 0.469 33 G N 0.902 109.708 108.800 0.011 0.000 2.213 33 G HA2 -0.272 3.695 3.960 0.011 0.000 0.226 33 G HA3 -0.272 3.695 3.960 0.011 0.000 0.226 33 G C 0.913 175.830 174.900 0.028 0.000 0.992 33 G CA 0.173 45.276 45.100 0.005 0.000 0.632 33 G HN 0.207 nan 8.290 nan 0.000 0.511 34 I N -0.268 120.335 120.570 0.055 0.000 2.179 34 I HA -0.162 4.015 4.170 0.011 0.000 0.242 34 I C 2.259 178.514 176.117 0.229 0.000 1.088 34 I CA 1.883 63.232 61.300 0.082 0.000 1.357 34 I CB -0.379 37.681 38.000 0.099 0.000 1.051 34 I HN 0.315 nan 8.210 nan 0.000 0.409 35 Y N 1.933 122.333 120.300 0.167 0.000 2.241 35 Y HA -0.353 4.204 4.550 0.011 0.000 0.286 35 Y C 2.097 178.151 175.900 0.257 0.000 1.166 35 Y CA 1.864 60.129 58.100 0.276 0.000 1.203 35 Y CB -0.187 38.384 38.460 0.186 0.000 0.977 35 Y HN 0.248 nan 8.280 nan 0.000 0.529 36 D N -0.542 120.010 120.400 0.253 0.000 2.224 36 D HA -0.097 4.550 4.640 0.011 0.000 0.205 36 D C 2.107 178.420 176.300 0.021 0.000 0.965 36 D CA 0.982 55.066 54.000 0.138 0.000 0.852 36 D CB -0.198 40.639 40.800 0.061 0.000 0.947 36 D HN 0.414 nan 8.370 nan 0.000 0.494 37 R N -0.484 119.952 120.500 -0.107 0.000 2.152 37 R HA -0.113 4.234 4.340 0.011 0.000 0.232 37 R C 1.990 178.009 176.300 -0.469 0.000 1.117 37 R CA 0.796 56.636 56.100 -0.434 0.000 0.981 37 R CB -0.241 29.642 30.300 -0.696 0.000 0.870 37 R HN 0.304 nan 8.270 nan 0.000 0.451 38 Y N 0.693 120.928 120.300 -0.108 0.000 2.109 38 Y HA -0.134 4.426 4.550 0.017 0.000 0.285 38 Y C 2.239 178.355 175.900 0.361 0.000 1.131 38 Y CA 1.276 59.518 58.100 0.236 0.000 1.121 38 Y CB -0.350 38.141 38.460 0.051 0.000 0.987 38 Y HN -0.108 nan 8.280 nan 0.000 0.495 39 I N -0.090 120.677 120.570 0.329 0.000 2.185 39 I HA -0.430 3.746 4.170 0.011 0.000 0.246 39 I C 2.560 178.834 176.117 0.261 0.000 1.088 39 I CA 1.490 62.941 61.300 0.253 0.000 1.347 39 I CB -0.683 37.434 38.000 0.196 0.000 1.041 39 I HN 0.251 nan 8.210 nan 0.000 0.415 40 A N 0.092 123.017 122.820 0.174 0.000 1.902 40 A HA -0.217 4.110 4.320 0.011 0.000 0.217 40 A C 2.106 179.834 177.584 0.239 0.000 1.181 40 A CA 1.338 53.451 52.037 0.127 0.000 0.623 40 A CB -0.898 18.095 19.000 -0.012 0.000 0.818 40 A HN 0.532 nan 8.150 nan 0.000 0.443 41 W N -0.237 121.158 121.300 0.158 0.000 2.355 41 W HA -0.141 4.521 4.660 0.004 0.000 0.309 41 W C 2.421 179.066 176.519 0.210 0.000 1.206 41 W CA 1.356 58.772 57.345 0.118 0.000 1.284 41 W CB -1.207 28.383 29.460 0.217 0.000 1.145 41 W HN 0.694 nan 8.180 nan 0.000 0.502 42 H N -0.494 118.854 119.070 0.463 0.000 2.389 42 H HA -0.088 4.474 4.556 0.010 0.000 0.299 42 H C 2.156 177.529 175.328 0.075 0.000 1.081 42 H CA 2.006 58.172 56.048 0.196 0.000 1.345 42 H CB -0.494 29.293 29.762 0.042 0.000 1.393 42 H HN 0.101 nan 8.280 nan 0.000 0.520 43 G N 0.208 109.110 108.800 0.169 0.000 2.402 43 G HA2 -0.212 3.755 3.960 0.011 0.000 0.216 43 G HA3 -0.212 3.755 3.960 0.011 0.000 0.216 43 G C 1.973 176.887 174.900 0.024 0.000 1.162 43 G CA 1.077 46.216 45.100 0.065 0.000 0.777 43 G HN 0.559 nan 8.290 nan 0.000 0.539 44 A N 1.233 124.114 122.820 0.101 0.000 1.877 44 A HA 0.273 4.600 4.320 0.011 0.000 0.216 44 A C 2.823 180.517 177.584 0.183 0.000 1.186 44 A CA 2.268 54.406 52.037 0.167 0.000 0.620 44 A CB -0.834 18.297 19.000 0.219 0.000 0.822 44 A HN 0.781 nan 8.150 nan 0.000 0.443 45 A N -0.512 122.343 122.820 0.058 0.000 1.902 45 A HA 0.110 4.437 4.320 0.011 0.000 0.217 45 A C 2.380 179.870 177.584 -0.156 0.000 1.181 45 A CA 1.896 53.902 52.037 -0.052 0.000 0.623 45 A CB -1.343 17.366 19.000 -0.485 0.000 0.818 45 A HN 0.769 nan 8.150 nan 0.000 0.443 46 G N -0.893 107.769 108.800 -0.229 0.000 2.443 46 G HA2 -0.176 3.791 3.960 0.011 0.000 0.219 46 G HA3 -0.176 3.791 3.960 0.011 0.000 0.219 46 G C 1.592 176.349 174.900 -0.239 0.000 1.131 46 G CA 1.021 45.982 45.100 -0.231 0.000 0.775 46 G HN 0.549 nan 8.290 nan 0.000 0.547 47 K N -0.875 119.422 120.400 -0.172 0.000 2.400 47 K HA 0.166 4.492 4.320 0.011 0.000 0.194 47 K C -0.179 176.214 176.600 -0.345 0.000 1.033 47 K CA -0.518 55.642 56.287 -0.212 0.000 1.021 47 K CB 0.072 32.546 32.500 -0.044 0.000 0.808 47 K HN 0.258 nan 8.250 nan 0.000 0.505 48 F N 3.003 122.708 119.950 -0.408 0.000 2.423 48 F HA 0.092 4.628 4.527 0.014 0.000 0.356 48 F C -0.084 175.470 175.800 -0.410 0.000 1.170 48 F CA -0.701 57.063 58.000 -0.393 0.000 1.163 48 F CB 0.033 38.775 39.000 -0.431 0.000 1.318 48 F HN 0.029 nan 8.300 nan 0.000 0.569 49 H N 3.123 121.967 119.070 -0.377 0.000 2.610 49 H HA 0.225 4.789 4.556 0.012 0.000 0.336 49 H C 0.226 175.354 175.328 -0.333 0.000 1.087 49 H CA 0.069 55.956 56.048 -0.269 0.000 1.405 49 H CB 1.165 30.807 29.762 -0.199 0.000 1.460 49 H HN 0.507 nan 8.280 nan 0.000 0.538 50 T N 2.142 116.678 114.554 -0.029 0.000 2.977 50 T HA 0.320 4.677 4.350 0.011 0.000 0.346 50 T C -2.764 171.956 174.700 0.034 0.000 1.140 50 T CA -1.789 60.305 62.100 -0.010 0.000 1.040 50 T CB 1.843 70.747 68.868 0.060 0.000 1.046 50 T HN 0.335 nan 8.240 nan 0.000 0.494 51 P HA 0.495 nan 4.420 nan 0.000 0.284 51 P C -2.875 174.388 177.300 -0.061 0.000 1.292 51 P CA -2.183 60.900 63.100 -0.029 0.000 0.800 51 P CB -0.106 31.592 31.700 -0.004 0.000 1.188 52 P HA 0.035 nan 4.420 nan 0.000 0.265 52 P C 1.044 178.286 177.300 -0.096 0.000 1.187 52 P CA 1.698 64.738 63.100 -0.100 0.000 0.766 52 P CB -0.336 31.294 31.700 -0.116 0.000 0.820 53 G N 1.123 109.836 108.800 -0.145 0.000 2.253 53 G HA2 -0.275 3.692 3.960 0.011 0.000 0.251 53 G HA3 -0.275 3.692 3.960 0.011 0.000 0.251 53 G C 0.689 175.458 174.900 -0.219 0.000 0.998 53 G CA 0.425 45.417 45.100 -0.179 0.000 0.621 53 G HN 0.775 nan 8.290 nan 0.000 0.524 54 S N -0.552 115.037 115.700 -0.186 0.000 2.641 54 S HA 0.482 4.959 4.470 0.011 0.000 0.261 54 S C 1.052 175.516 174.600 -0.227 0.000 1.257 54 S CA 0.667 58.780 58.200 -0.144 0.000 0.983 54 S CB 1.052 64.224 63.200 -0.047 0.000 0.990 54 S HN 0.136 nan 8.310 nan 0.000 0.572 55 D N 0.094 120.423 120.400 -0.120 0.000 2.327 55 D HA 0.171 4.818 4.640 0.011 0.000 0.205 55 D C 0.351 176.673 176.300 0.037 0.000 0.989 55 D CA 0.309 54.251 54.000 -0.097 0.000 0.873 55 D CB 0.176 40.904 40.800 -0.120 0.000 0.955 55 D HN 0.426 nan 8.370 nan 0.000 0.515 56 R N 1.425 121.960 120.500 0.059 0.000 2.594 56 R HA 0.283 4.630 4.340 0.011 0.000 0.272 56 R C 0.630 177.025 176.300 0.157 0.000 1.074 56 R CA -0.033 56.118 56.100 0.085 0.000 1.105 56 R CB 0.565 30.908 30.300 0.071 0.000 1.008 56 R HN 0.161 nan 8.270 nan 0.000 0.472 57 N N 0.001 118.745 118.700 0.074 0.000 2.571 57 N HA 0.226 4.972 4.740 0.011 0.000 0.273 57 N C 0.126 175.633 175.510 -0.005 0.000 1.340 57 N CA -0.608 52.426 53.050 -0.027 0.000 0.789 57 N CB 1.690 40.078 38.487 -0.164 0.000 1.514 57 N HN 0.409 nan 8.380 nan 0.000 0.499 58 A N 0.324 123.150 122.820 0.011 0.000 1.948 58 A HA -0.061 4.265 4.320 0.011 0.000 0.220 58 A C 1.863 179.227 177.584 -0.367 0.000 1.177 58 A CA 2.472 54.489 52.037 -0.032 0.000 0.636 58 A CB -0.923 18.117 19.000 0.067 0.000 0.815 58 A HN 0.834 nan 8.150 nan 0.000 0.449 59 A N -2.203 120.192 122.820 -0.707 0.000 2.288 59 A HA 0.478 4.804 4.320 0.011 0.000 0.216 59 A C 0.493 177.583 177.584 -0.824 0.000 1.199 59 A CA 0.385 51.634 52.037 -1.313 0.000 0.891 59 A CB 0.068 17.573 19.000 -2.491 0.000 0.923 59 A HN 0.634 nan 8.150 nan 0.000 0.500 60 H N -3.449 115.592 119.070 -0.049 0.000 2.990 60 H HA 0.589 5.151 4.556 0.011 0.000 0.343 60 H C -0.024 175.318 175.328 0.023 0.000 1.270 60 H CA -1.068 55.032 56.048 0.087 0.000 1.118 60 H CB 0.462 30.262 29.762 0.063 0.000 1.861 60 H HN 0.049 nan 8.280 nan 0.000 0.544 61 M N 0.019 119.698 119.600 0.132 0.000 2.537 61 M HA -0.216 4.270 4.480 0.011 0.000 0.205 61 M C -0.427 175.878 176.300 0.009 0.000 0.450 61 M CA 1.080 56.369 55.300 -0.019 0.000 0.553 61 M CB -1.642 30.910 32.600 -0.080 0.000 2.046 61 M HN 0.604 nan 8.290 nan 0.000 0.797 62 S N -2.013 113.730 115.700 0.072 0.000 2.645 62 S HA 0.427 4.904 4.470 0.011 0.000 0.268 62 S C 0.740 175.455 174.600 0.192 0.000 1.110 62 S CA -0.040 58.237 58.200 0.127 0.000 0.823 62 S CB 0.941 64.221 63.200 0.133 0.000 1.091 62 S HN 0.309 nan 8.310 nan 0.000 0.466 63 S N 1.508 117.349 115.700 0.234 0.000 2.413 63 S HA -0.158 4.319 4.470 0.011 0.000 0.237 63 S C 1.762 176.619 174.600 0.427 0.000 1.044 63 S CA 1.606 59.997 58.200 0.318 0.000 1.024 63 S CB -0.676 62.674 63.200 0.250 0.000 0.829 63 S HN 1.158 nan 8.310 nan 0.000 0.475 64 A N 0.441 123.461 122.820 0.333 0.000 2.252 64 A HA 0.282 4.609 4.320 0.011 0.000 0.207 64 A C 1.422 179.180 177.584 0.291 0.000 1.194 64 A CA -0.042 52.180 52.037 0.309 0.000 0.809 64 A CB -0.806 18.330 19.000 0.227 0.000 0.814 64 A HN 0.468 nan 8.150 nan 0.000 0.482 65 F N 0.391 120.411 119.950 0.116 0.000 2.075 65 F HA -0.135 4.398 4.527 0.011 0.000 0.297 65 F C 1.668 177.576 175.800 0.180 0.000 1.113 65 F CA 1.805 59.848 58.000 0.072 0.000 1.218 65 F CB -0.298 38.677 39.000 -0.042 0.000 0.984 65 F HN 0.193 nan 8.300 nan 0.000 0.472 66 L N 0.940 122.017 121.223 -0.243 0.000 2.005 66 L HA -0.098 4.248 4.340 0.011 0.000 0.207 66 L C -0.328 176.455 176.870 -0.145 0.000 1.072 66 L CA 1.329 55.865 54.840 -0.507 0.000 0.744 66 L CB -2.078 39.384 42.059 -0.994 0.000 0.895 66 L HN 0.130 nan 8.230 nan 0.000 0.433 67 P HA -0.216 nan 4.420 nan 0.000 0.221 67 P C 1.312 178.762 177.300 0.249 0.000 1.150 67 P CA 1.244 64.508 63.100 0.274 0.000 0.800 67 P CB -0.078 31.728 31.700 0.177 0.000 0.787 68 W N 1.132 122.473 121.300 0.067 0.000 2.354 68 W HA -0.180 4.486 4.660 0.010 0.000 0.315 68 W C 2.326 178.880 176.519 0.058 0.000 1.206 68 W CA 1.759 59.153 57.345 0.082 0.000 1.290 68 W CB -0.917 28.503 29.460 -0.067 0.000 1.152 68 W HN 0.030 nan 8.180 nan 0.000 0.489 69 H N -0.939 118.364 119.070 0.389 0.000 2.457 69 H HA -0.043 4.521 4.556 0.013 0.000 0.294 69 H C 2.150 177.637 175.328 0.266 0.000 1.064 69 H CA 1.886 58.115 56.048 0.302 0.000 1.330 69 H CB -0.214 29.572 29.762 0.039 0.000 1.395 69 H HN 0.124 nan 8.280 nan 0.000 0.541 70 R N 0.703 121.418 120.500 0.358 0.000 2.075 70 R HA -0.152 4.195 4.340 0.011 0.000 0.232 70 R C 2.059 178.467 176.300 0.180 0.000 1.126 70 R CA 1.572 57.890 56.100 0.363 0.000 0.963 70 R CB 0.110 30.715 30.300 0.510 0.000 0.858 70 R HN 0.203 nan 8.270 nan 0.000 0.435 71 E N -0.127 120.072 120.200 -0.002 0.000 2.077 71 E HA -0.240 4.117 4.350 0.011 0.000 0.193 71 E C 1.671 178.043 176.600 -0.379 0.000 0.989 71 E CA 1.519 57.736 56.400 -0.304 0.000 0.800 71 E CB -0.571 28.759 29.700 -0.616 0.000 0.746 71 E HN 0.460 nan 8.360 nan 0.000 0.452 72 Y N 0.731 120.750 120.300 -0.470 0.000 2.114 72 Y HA -0.201 4.355 4.550 0.009 0.000 0.282 72 Y C 1.962 177.981 175.900 0.197 0.000 1.165 72 Y CA 2.146 60.133 58.100 -0.189 0.000 1.148 72 Y CB -0.313 38.092 38.460 -0.093 0.000 0.972 72 Y HN 0.078 nan 8.280 nan 0.000 0.504 73 L N -0.942 120.478 121.223 0.328 0.000 2.093 73 L HA -0.182 4.165 4.340 0.011 0.000 0.208 73 L C 2.391 179.365 176.870 0.174 0.000 1.085 73 L CA 0.945 55.977 54.840 0.321 0.000 0.755 73 L CB -0.800 41.459 42.059 0.333 0.000 0.904 73 L HN 0.320 nan 8.230 nan 0.000 0.435 74 L N 0.420 121.690 121.223 0.079 0.000 1.989 74 L HA -0.205 4.142 4.340 0.011 0.000 0.211 74 L C 2.741 179.627 176.870 0.026 0.000 1.071 74 L CA 1.775 56.632 54.840 0.028 0.000 0.749 74 L CB -0.541 41.542 42.059 0.040 0.000 0.890 74 L HN 0.087 nan 8.230 nan 0.000 0.431 75 R N -1.489 119.012 120.500 0.002 0.000 2.081 75 R HA -0.199 4.147 4.340 0.011 0.000 0.235 75 R C 2.256 178.708 176.300 0.253 0.000 1.131 75 R CA 1.777 57.916 56.100 0.065 0.000 0.960 75 R CB -0.847 29.438 30.300 -0.024 0.000 0.856 75 R HN 0.380 nan 8.270 nan 0.000 0.436 76 F N 2.038 122.055 119.950 0.113 0.000 2.102 76 F HA -0.201 4.332 4.527 0.009 0.000 0.298 76 F C 2.353 178.072 175.800 -0.136 0.000 1.105 76 F CA 1.767 59.641 58.000 -0.210 0.000 1.239 76 F CB -0.228 38.411 39.000 -0.602 0.000 0.991 76 F HN 0.006 nan 8.300 nan 0.000 0.474 77 E N -0.183 119.997 120.200 -0.033 0.000 2.110 77 E HA -0.229 4.128 4.350 0.011 0.000 0.193 77 E C 2.387 178.923 176.600 -0.106 0.000 0.988 77 E CA 1.114 57.460 56.400 -0.090 0.000 0.804 77 E CB -0.082 29.603 29.700 -0.025 0.000 0.745 77 E HN 0.397 nan 8.360 nan 0.000 0.458 78 R N 0.264 120.731 120.500 -0.055 0.000 2.092 78 R HA -0.111 4.236 4.340 0.011 0.000 0.231 78 R C 1.853 178.111 176.300 -0.070 0.000 1.119 78 R CA 1.434 57.510 56.100 -0.040 0.000 0.970 78 R CB -0.046 30.247 30.300 -0.011 0.000 0.864 78 R HN 0.204 nan 8.270 nan 0.000 0.440 79 D N 0.636 120.976 120.400 -0.099 0.000 2.144 79 D HA -0.099 4.547 4.640 0.011 0.000 0.200 79 D C 1.961 178.139 176.300 -0.204 0.000 0.978 79 D CA 0.866 54.795 54.000 -0.117 0.000 0.833 79 D CB -0.072 40.686 40.800 -0.070 0.000 0.961 79 D HN 0.151 nan 8.370 nan 0.000 0.470 80 L N 0.279 121.303 121.223 -0.332 0.000 2.012 80 L HA -0.232 4.114 4.340 0.011 0.000 0.210 80 L C 2.544 179.326 176.870 -0.147 0.000 1.073 80 L CA 1.305 55.964 54.840 -0.301 0.000 0.748 80 L CB -0.352 41.513 42.059 -0.325 0.000 0.891 80 L HN 0.031 nan 8.230 nan 0.000 0.431 81 Q N -0.344 119.393 119.800 -0.103 0.000 2.230 81 Q HA -0.158 4.188 4.340 0.011 0.000 0.202 81 Q C 2.294 178.268 176.000 -0.044 0.000 0.963 81 Q CA 1.497 57.270 55.803 -0.050 0.000 0.866 81 Q CB 0.085 28.806 28.738 -0.027 0.000 0.931 81 Q HN 0.551 nan 8.270 nan 0.000 0.452 82 S N -0.733 114.934 115.700 -0.055 0.000 2.474 82 S HA -0.072 4.405 4.470 0.011 0.000 0.235 82 S C 1.620 176.195 174.600 -0.041 0.000 0.997 82 S CA 0.574 58.749 58.200 -0.041 0.000 0.949 82 S CB -0.082 63.095 63.200 -0.037 0.000 0.766 82 S HN 0.307 nan 8.310 nan 0.000 0.517 83 I N 1.408 121.945 120.570 -0.056 0.000 2.628 83 I HA 0.259 4.435 4.170 0.011 0.000 0.255 83 I C 0.815 176.911 176.117 -0.036 0.000 1.119 83 I CA 0.640 61.911 61.300 -0.050 0.000 1.448 83 I CB -1.156 36.801 38.000 -0.072 0.000 1.133 83 I HN 0.427 nan 8.210 nan 0.000 0.438 84 N N 1.756 120.435 118.700 -0.035 0.000 2.594 84 N HA 0.199 4.946 4.740 0.011 0.000 0.280 84 N C -2.146 173.362 175.510 -0.003 0.000 1.156 84 N CA -0.964 52.078 53.050 -0.013 0.000 0.831 84 N CB 2.035 40.518 38.487 -0.007 0.000 1.379 84 N HN -0.211 nan 8.380 nan 0.000 0.536 85 P HA -0.149 nan 4.420 nan 0.000 0.226 85 P C 0.119 177.440 177.300 0.036 0.000 1.146 85 P CA 1.181 64.288 63.100 0.012 0.000 0.773 85 P CB 0.399 32.103 31.700 0.006 0.000 0.772 86 E N -0.565 119.659 120.200 0.040 0.000 2.474 86 E HA 0.106 4.463 4.350 0.011 0.000 0.195 86 E C 0.156 176.800 176.600 0.073 0.000 1.039 86 E CA 0.022 56.457 56.400 0.059 0.000 0.881 86 E CB 0.654 30.386 29.700 0.053 0.000 0.970 86 E HN 0.145 nan 8.360 nan 0.000 0.486 87 V N 2.262 122.217 119.914 0.070 0.000 2.407 87 V HA 0.168 4.295 4.120 0.011 0.000 0.278 87 V C 0.488 176.647 176.094 0.108 0.000 1.037 87 V CA -0.264 62.102 62.300 0.109 0.000 0.900 87 V CB 1.346 33.233 31.823 0.106 0.000 0.983 87 V HN 0.163 nan 8.190 nan 0.000 0.459 88 T N 2.652 117.288 114.554 0.136 0.000 2.926 88 T HA 0.615 4.972 4.350 0.011 0.000 0.289 88 T C -0.458 174.337 174.700 0.158 0.000 1.054 88 T CA -0.814 61.350 62.100 0.107 0.000 1.015 88 T CB 1.589 70.499 68.868 0.070 0.000 1.167 88 T HN 0.389 nan 8.240 nan 0.000 0.526 89 L N 2.489 123.787 121.223 0.124 0.000 2.315 89 L HA 0.377 4.724 4.340 0.011 0.000 0.283 89 L C -2.332 174.596 176.870 0.096 0.000 1.089 89 L CA -2.059 52.886 54.840 0.175 0.000 0.833 89 L CB 1.091 43.277 42.059 0.212 0.000 1.170 89 L HN 0.554 nan 8.230 nan 0.000 0.442 90 P HA 0.241 nan 4.420 nan 0.000 0.278 90 P C -1.754 175.607 177.300 0.103 0.000 1.266 90 P CA -0.079 62.989 63.100 -0.052 0.000 0.807 90 P CB 0.670 32.234 31.700 -0.226 0.000 1.094 91 Y N -2.159 118.186 120.300 0.074 0.000 2.446 91 Y HA 0.659 5.215 4.550 0.011 0.000 0.345 91 Y C -1.277 174.679 175.900 0.094 0.000 0.984 91 Y CA -1.489 56.673 58.100 0.103 0.000 1.058 91 Y CB 0.926 39.428 38.460 0.070 0.000 1.220 91 Y HN 0.367 nan 8.280 nan 0.000 0.455 92 W N 5.376 126.700 121.300 0.039 0.000 2.311 92 W HA 0.401 5.068 4.660 0.011 0.000 0.317 92 W C -0.551 175.878 176.519 -0.150 0.000 1.065 92 W CA -1.584 55.726 57.345 -0.059 0.000 1.364 92 W CB 0.996 30.471 29.460 0.024 0.000 1.233 92 W HN 0.840 nan 8.180 nan 0.000 0.409 93 E N 7.422 127.529 120.200 -0.155 0.000 1.852 93 E HA -0.026 4.331 4.350 0.011 0.000 0.276 93 E C 1.146 177.361 176.600 -0.643 0.000 1.163 93 E CA -0.302 55.824 56.400 -0.456 0.000 1.117 93 E CB -0.187 29.408 29.700 -0.175 0.000 1.124 93 E HN 0.704 nan 8.360 nan 0.000 0.458 94 W N 3.965 124.739 121.300 -0.877 0.000 2.364 94 W HA -0.200 4.467 4.660 0.010 0.000 0.281 94 W C 1.246 177.455 176.519 -0.517 0.000 1.219 94 W CA 0.804 57.525 57.345 -1.041 0.000 1.220 94 W CB -0.555 28.005 29.460 -1.501 0.000 1.127 94 W HN 0.458 nan 8.180 nan 0.000 0.556 95 E N 2.001 122.085 120.200 -0.194 0.000 2.265 95 E HA -0.207 4.150 4.350 0.011 0.000 0.196 95 E C 1.836 178.385 176.600 -0.086 0.000 0.996 95 E CA 2.206 58.569 56.400 -0.061 0.000 0.832 95 E CB -1.089 28.540 29.700 -0.118 0.000 0.756 95 E HN 0.368 nan 8.360 nan 0.000 0.491 96 T N -1.384 113.101 114.554 -0.115 0.000 2.976 96 T HA -0.032 4.324 4.350 0.011 0.000 0.257 96 T C 1.401 176.088 174.700 -0.020 0.000 1.051 96 T CA 0.796 62.862 62.100 -0.056 0.000 1.141 96 T CB -0.107 68.732 68.868 -0.048 0.000 0.881 96 T HN -0.116 nan 8.240 nan 0.000 0.461 97 D N 2.157 122.553 120.400 -0.007 0.000 2.218 97 D HA 0.098 4.745 4.640 0.011 0.000 0.204 97 D C 2.282 178.581 176.300 -0.002 0.000 0.976 97 D CA 1.183 55.217 54.000 0.057 0.000 0.853 97 D CB -0.543 40.377 40.800 0.200 0.000 0.939 97 D HN 0.586 nan 8.370 nan 0.000 0.481 98 A N 0.378 123.161 122.820 -0.063 0.000 2.070 98 A HA -0.209 4.118 4.320 0.011 0.000 0.220 98 A C 1.992 179.556 177.584 -0.033 0.000 1.159 98 A CA 1.131 53.115 52.037 -0.089 0.000 0.656 98 A CB -0.435 18.504 19.000 -0.103 0.000 0.800 98 A HN 0.254 nan 8.150 nan 0.000 0.453 99 Q N -0.734 119.058 119.800 -0.013 0.000 2.230 99 Q HA 0.071 4.418 4.340 0.011 0.000 0.202 99 Q C 0.423 176.436 176.000 0.020 0.000 0.963 99 Q CA 0.239 56.044 55.803 0.003 0.000 0.866 99 Q CB -0.233 28.508 28.738 0.004 0.000 0.931 99 Q HN 0.675 nan 8.270 nan 0.000 0.452 100 M N 1.275 120.895 119.600 0.033 0.000 2.252 100 M HA -0.098 4.389 4.480 0.011 0.000 0.333 100 M C 1.438 177.773 176.300 0.059 0.000 1.111 100 M CA 0.167 55.499 55.300 0.054 0.000 1.140 100 M CB 0.474 33.122 32.600 0.080 0.000 1.538 100 M HN 0.140 nan 8.290 nan 0.000 0.448 101 Q N 1.877 121.713 119.800 0.060 0.000 2.029 101 Q HA -0.224 4.123 4.340 0.011 0.000 0.209 101 Q C -0.136 175.915 176.000 0.085 0.000 0.999 101 Q CA 1.869 57.711 55.803 0.064 0.000 0.857 101 Q CB 0.125 28.898 28.738 0.059 0.000 0.926 101 Q HN 0.720 nan 8.270 nan 0.000 0.415 102 D N -0.765 119.697 120.400 0.104 0.000 2.446 102 D HA 0.247 4.894 4.640 0.011 0.000 0.251 102 D C -2.166 174.238 176.300 0.174 0.000 1.137 102 D CA -2.290 51.794 54.000 0.139 0.000 0.890 102 D CB 1.590 42.469 40.800 0.131 0.000 1.071 102 D HN -0.052 nan 8.370 nan 0.000 0.528 103 P HA -0.142 nan 4.420 nan 0.000 0.219 103 P C 1.381 178.881 177.300 0.332 0.000 1.146 103 P CA 0.943 64.176 63.100 0.221 0.000 0.808 103 P CB 0.136 31.913 31.700 0.129 0.000 0.779 104 S N -0.791 115.103 115.700 0.323 0.000 2.488 104 S HA -0.219 4.258 4.470 0.011 0.000 0.246 104 S C 1.634 176.444 174.600 0.350 0.000 0.992 104 S CA 1.080 59.470 58.200 0.317 0.000 0.963 104 S CB -1.012 62.389 63.200 0.335 0.000 0.754 104 S HN 0.297 nan 8.310 nan 0.000 0.519 105 Q N 0.879 120.861 119.800 0.303 0.000 2.319 105 Q HA 0.262 4.608 4.340 0.011 0.000 0.202 105 Q C 0.581 176.736 176.000 0.258 0.000 0.896 105 Q CA -0.063 55.893 55.803 0.255 0.000 0.942 105 Q CB 0.377 29.219 28.738 0.173 0.000 1.083 105 Q HN 0.592 nan 8.270 nan 0.000 0.510 106 S N 0.804 116.695 115.700 0.319 0.000 2.563 106 S HA -0.074 4.403 4.470 0.011 0.000 0.284 106 S C 1.108 175.788 174.600 0.134 0.000 1.331 106 S CA 0.017 58.339 58.200 0.204 0.000 1.047 106 S CB 0.813 64.136 63.200 0.205 0.000 0.859 106 S HN 0.270 nan 8.310 nan 0.000 0.514 107 Q N 2.828 122.649 119.800 0.035 0.000 2.439 107 Q HA -0.078 4.269 4.340 0.011 0.000 0.211 107 Q C 1.753 177.710 176.000 -0.072 0.000 0.978 107 Q CA 1.036 56.832 55.803 -0.012 0.000 0.897 107 Q CB -0.265 28.430 28.738 -0.071 0.000 0.956 107 Q HN 0.859 nan 8.270 nan 0.000 0.483 108 I N -0.585 119.864 120.570 -0.202 0.000 2.493 108 I HA -0.207 3.970 4.170 0.011 0.000 0.254 108 I C 0.734 176.689 176.117 -0.270 0.000 1.160 108 I CA 1.056 62.176 61.300 -0.300 0.000 1.445 108 I CB 0.153 37.622 38.000 -0.885 0.000 1.086 108 I HN 0.284 nan 8.210 nan 0.000 0.433 109 W N 0.811 122.185 121.300 0.124 0.000 3.353 109 W HA 0.225 4.892 4.660 0.011 0.000 0.304 109 W C 1.291 177.905 176.519 0.159 0.000 1.273 109 W CA -0.685 56.753 57.345 0.156 0.000 1.773 109 W CB -0.364 29.224 29.460 0.213 0.000 1.095 109 W HN -0.108 nan 8.180 nan 0.000 0.676 110 S N 0.997 116.869 115.700 0.286 0.000 2.566 110 S HA 0.110 4.587 4.470 0.011 0.000 0.280 110 S C 1.459 176.185 174.600 0.209 0.000 1.343 110 S CA 0.275 58.603 58.200 0.213 0.000 1.036 110 S CB 1.140 64.419 63.200 0.131 0.000 0.866 110 S HN 0.294 nan 8.310 nan 0.000 0.526 111 A N 1.328 124.235 122.820 0.146 0.000 2.216 111 A HA -0.065 4.262 4.320 0.011 0.000 0.214 111 A C 1.236 178.871 177.584 0.086 0.000 1.160 111 A CA 1.222 53.322 52.037 0.105 0.000 0.725 111 A CB -0.409 18.633 19.000 0.070 0.000 0.784 111 A HN 0.823 nan 8.150 nan 0.000 0.472 112 D N -3.151 117.320 120.400 0.119 0.000 2.501 112 D HA 0.277 4.924 4.640 0.011 0.000 0.226 112 D C 0.123 176.570 176.300 0.245 0.000 1.198 112 D CA -0.317 53.752 54.000 0.115 0.000 0.830 112 D CB -0.118 40.727 40.800 0.076 0.000 1.014 112 D HN 0.224 nan 8.370 nan 0.000 0.496 113 F N 0.013 119.987 119.950 0.040 0.000 1.942 113 F HA 0.309 4.844 4.527 0.012 0.000 0.221 113 F C 1.047 176.960 175.800 0.189 0.000 1.275 113 F CA -0.238 57.812 58.000 0.082 0.000 1.240 113 F CB -0.076 38.933 39.000 0.015 0.000 2.001 113 F HN -0.254 nan 8.300 nan 0.000 0.120 114 M N 1.030 120.687 119.600 0.095 0.000 2.476 114 M HA 0.337 4.824 4.480 0.011 0.000 0.262 114 M C 0.787 177.292 176.300 0.341 0.000 1.111 114 M CA 1.120 56.500 55.300 0.134 0.000 1.127 114 M CB -1.263 31.279 32.600 -0.097 0.000 1.376 114 M HN 0.553 nan 8.290 nan 0.000 0.465 115 G N -0.394 108.597 108.800 0.319 0.000 2.707 115 G HA2 0.026 3.993 3.960 0.011 0.000 0.686 115 G HA3 0.026 3.993 3.960 0.011 0.000 0.686 115 G C -0.045 175.073 174.900 0.364 0.000 1.315 115 G CA -0.649 44.612 45.100 0.268 0.000 0.832 115 G HN 0.583 nan 8.290 nan 0.000 0.573 116 G N -0.779 108.136 108.800 0.191 0.000 2.574 116 G HA2 0.567 4.534 3.960 0.011 0.000 0.248 116 G HA3 0.567 4.534 3.960 0.011 0.000 0.248 116 G C 0.504 175.237 174.900 -0.279 0.000 1.422 116 G CA 0.229 45.377 45.100 0.079 0.000 1.051 116 G HN 0.980 nan 8.290 nan 0.000 0.560 117 N N -1.141 117.229 118.700 -0.550 0.000 2.354 117 N HA 0.347 5.094 4.740 0.011 0.000 0.246 117 N C 0.790 176.014 175.510 -0.477 0.000 1.285 117 N CA -0.048 52.380 53.050 -1.037 0.000 0.925 117 N CB 0.426 38.345 38.487 -0.946 0.000 1.174 117 N HN 0.494 nan 8.380 nan 0.000 0.478 118 G N 0.208 108.770 108.800 -0.397 0.000 2.606 118 G HA2 0.029 3.996 3.960 0.011 0.000 0.252 118 G HA3 0.029 3.996 3.960 0.011 0.000 0.252 118 G C -0.534 174.375 174.900 0.015 0.000 1.206 118 G CA -0.366 44.691 45.100 -0.072 0.000 0.861 118 G HN 0.746 nan 8.290 nan 0.000 0.561 119 N N 1.331 120.015 118.700 -0.027 0.000 2.439 119 N HA 0.303 5.050 4.740 0.011 0.000 0.249 119 N C -1.474 173.812 175.510 -0.373 0.000 1.003 119 N CA -1.907 51.068 53.050 -0.125 0.000 0.942 119 N CB 2.103 40.529 38.487 -0.103 0.000 1.115 119 N HN 0.091 nan 8.380 nan 0.000 0.505 120 P HA -0.167 nan 4.420 nan 0.000 0.216 120 P C 0.961 177.922 177.300 -0.564 0.000 1.150 120 P CA 0.950 63.461 63.100 -0.981 0.000 0.843 120 P CB 0.253 31.703 31.700 -0.416 0.000 0.787 121 I N -1.069 119.316 120.570 -0.308 0.000 2.916 121 I HA -0.137 4.040 4.170 0.011 0.000 0.267 121 I C 1.200 177.205 176.117 -0.187 0.000 1.263 121 I CA 1.443 62.622 61.300 -0.202 0.000 1.471 121 I CB -0.572 37.352 38.000 -0.128 0.000 1.089 121 I HN -0.138 nan 8.210 nan 0.000 0.468 122 K N 0.047 120.313 120.400 -0.224 0.000 3.084 122 K HA 0.134 4.461 4.320 0.011 0.000 0.210 122 K C -0.071 176.427 176.600 -0.171 0.000 1.137 122 K CA -0.041 56.155 56.287 -0.153 0.000 1.010 122 K CB 0.622 33.066 32.500 -0.093 0.000 0.806 122 K HN 0.015 nan 8.250 nan 0.000 0.460 123 D N -0.172 120.067 120.400 -0.268 0.000 3.031 123 D HA -0.272 4.375 4.640 0.011 0.000 0.180 123 D C 0.173 176.333 176.300 -0.233 0.000 1.571 123 D CA 2.189 56.068 54.000 -0.202 0.000 2.057 123 D CB -0.459 40.322 40.800 -0.031 0.000 1.356 123 D HN 0.449 nan 8.370 nan 0.000 0.442 124 F N -2.117 117.799 119.950 -0.057 0.000 0.553 124 F HA 0.020 4.553 4.527 0.011 0.000 0.208 124 F C 0.207 175.957 175.800 -0.083 0.000 0.562 124 F CA -0.683 57.264 58.000 -0.089 0.000 2.877 124 F CB -0.562 38.377 39.000 -0.102 0.000 3.832 124 F HN -0.080 nan 8.300 nan 0.000 0.189 125 I N 2.137 122.753 120.570 0.076 0.000 2.906 125 I HA -0.031 4.146 4.170 0.011 0.000 0.302 125 I C 0.615 176.749 176.117 0.028 0.000 1.220 125 I CA 0.371 61.703 61.300 0.053 0.000 1.441 125 I CB 0.468 38.489 38.000 0.034 0.000 1.336 125 I HN 0.007 nan 8.210 nan 0.000 0.565 126 V N 7.306 127.240 119.914 0.032 0.000 2.470 126 V HA 0.248 4.375 4.120 0.011 0.000 0.276 126 V C 0.474 176.587 176.094 0.032 0.000 1.040 126 V CA -0.099 62.208 62.300 0.011 0.000 1.008 126 V CB 0.885 32.714 31.823 0.010 0.000 0.990 126 V HN 0.875 nan 8.190 nan 0.000 0.477 127 D N 3.339 123.747 120.400 0.012 0.000 2.479 127 D HA 0.128 4.775 4.640 0.011 0.000 0.218 127 D C 0.440 176.751 176.300 0.019 0.000 1.177 127 D CA 0.399 54.409 54.000 0.017 0.000 0.830 127 D CB 0.375 41.176 40.800 0.001 0.000 1.014 127 D HN 0.731 nan 8.370 nan 0.000 0.503 128 T N -2.862 111.708 114.554 0.025 0.000 2.907 128 T HA 0.641 4.998 4.350 0.011 0.000 0.292 128 T C 0.502 175.228 174.700 0.043 0.000 1.043 128 T CA -0.228 61.891 62.100 0.031 0.000 1.003 128 T CB 2.540 71.431 68.868 0.038 0.000 1.084 128 T HN 0.394 nan 8.240 nan 0.000 0.483 129 G N 2.095 110.909 108.800 0.023 0.000 2.756 129 G HA2 -0.037 3.929 3.960 0.011 0.000 0.678 129 G HA3 -0.037 3.929 3.960 0.011 0.000 0.678 129 G C -2.408 172.408 174.900 -0.141 0.000 1.349 129 G CA -0.434 44.659 45.100 -0.012 0.000 0.847 129 G HN 0.670 nan 8.290 nan 0.000 0.548 130 P HA 0.128 nan 4.420 nan 0.000 0.225 130 P C 0.964 177.768 177.300 -0.827 0.000 1.148 130 P CA 1.204 63.900 63.100 -0.674 0.000 0.779 130 P CB -0.073 31.027 31.700 -1.000 0.000 0.780 131 F N -1.891 117.976 119.950 -0.139 0.000 2.698 131 F HA 0.433 4.967 4.527 0.011 0.000 0.304 131 F C 1.258 177.058 175.800 0.001 0.000 1.108 131 F CA -0.910 56.961 58.000 -0.215 0.000 1.263 131 F CB -0.524 38.054 39.000 -0.703 0.000 1.013 131 F HN -0.218 nan 8.300 nan 0.000 0.532 132 A N 1.131 124.018 122.820 0.110 0.000 2.429 132 A HA 0.564 4.891 4.320 0.011 0.000 0.242 132 A C 0.750 178.428 177.584 0.157 0.000 1.088 132 A CA -0.044 52.062 52.037 0.114 0.000 0.784 132 A CB -0.071 18.963 19.000 0.056 0.000 1.038 132 A HN 0.358 nan 8.150 nan 0.000 0.501 133 A N -0.151 122.747 122.820 0.130 0.000 2.520 133 A HA 0.492 4.819 4.320 0.011 0.000 0.245 133 A C 1.559 179.199 177.584 0.093 0.000 1.072 133 A CA 0.869 52.980 52.037 0.124 0.000 0.761 133 A CB -0.724 18.328 19.000 0.087 0.000 1.004 133 A HN 2.725 nan 8.150 nan 0.000 0.499 134 G N 1.948 110.804 108.800 0.093 0.000 2.259 134 G HA2 -0.212 3.755 3.960 0.011 0.000 0.217 134 G HA3 -0.212 3.755 3.960 0.011 0.000 0.217 134 G C 1.012 175.956 174.900 0.073 0.000 1.001 134 G CA 0.468 45.606 45.100 0.064 0.000 0.627 134 G HN 0.739 nan 8.290 nan 0.000 0.501 135 R N -1.315 119.252 120.500 0.113 0.000 2.373 135 R HA 0.250 4.597 4.340 0.011 0.000 0.221 135 R C 0.114 176.563 176.300 0.249 0.000 0.893 135 R CA 0.258 56.433 56.100 0.125 0.000 1.049 135 R CB 0.901 31.244 30.300 0.072 0.000 1.119 135 R HN 0.401 nan 8.270 nan 0.000 0.535 136 W N 1.062 122.388 121.300 0.043 0.000 3.132 136 W HA 0.289 4.957 4.660 0.013 0.000 0.337 136 W C -1.607 174.950 176.519 0.064 0.000 1.082 136 W CA -0.379 57.010 57.345 0.074 0.000 1.242 136 W CB 1.771 31.339 29.460 0.180 0.000 1.354 136 W HN -0.313 nan 8.180 nan 0.000 0.461 137 T N 3.966 118.312 114.554 -0.347 0.000 2.897 137 T HA 0.394 4.751 4.350 0.011 0.000 0.294 137 T C 0.374 174.874 174.700 -0.333 0.000 1.004 137 T CA 0.736 62.672 62.100 -0.274 0.000 1.106 137 T CB 1.022 69.725 68.868 -0.275 0.000 0.949 137 T HN 0.421 nan 8.240 nan 0.000 0.520 138 T N 1.323 115.820 114.554 -0.096 0.000 2.916 138 T HA 0.767 5.123 4.350 0.011 0.000 0.292 138 T C -0.894 173.813 174.700 0.012 0.000 1.055 138 T CA -0.957 61.137 62.100 -0.010 0.000 1.009 138 T CB 1.107 70.044 68.868 0.115 0.000 1.118 138 T HN 0.268 nan 8.240 nan 0.000 0.497 139 I N 2.624 123.222 120.570 0.048 0.000 2.569 139 I HA 0.419 4.596 4.170 0.011 0.000 0.296 139 I C -0.036 176.123 176.117 0.069 0.000 1.028 139 I CA -0.783 60.547 61.300 0.050 0.000 1.082 139 I CB 1.880 39.912 38.000 0.052 0.000 1.264 139 I HN 0.956 nan 8.210 nan 0.000 0.429 140 D N 3.754 124.189 120.400 0.058 0.000 2.478 140 D HA 0.044 4.690 4.640 0.011 0.000 0.274 140 D C 0.641 176.978 176.300 0.062 0.000 1.234 140 D CA -0.338 53.698 54.000 0.060 0.000 1.069 140 D CB 0.581 41.409 40.800 0.047 0.000 1.113 140 D HN 0.638 nan 8.370 nan 0.000 0.571 141 E N -1.355 118.879 120.200 0.057 0.000 2.511 141 E HA -0.129 4.227 4.350 0.011 0.000 0.196 141 E C 0.979 177.607 176.600 0.048 0.000 1.066 141 E CA 0.429 56.862 56.400 0.055 0.000 0.871 141 E CB 0.061 29.789 29.700 0.047 0.000 0.863 141 E HN 0.417 nan 8.360 nan 0.000 0.520 142 Q N -1.304 118.522 119.800 0.043 0.000 2.281 142 Q HA 0.194 4.541 4.340 0.011 0.000 0.215 142 Q C 0.938 176.960 176.000 0.036 0.000 0.867 142 Q CA 0.371 56.196 55.803 0.037 0.000 0.940 142 Q CB 1.348 30.104 28.738 0.030 0.000 1.111 142 Q HN 0.354 nan 8.270 nan 0.000 0.513 143 G N 1.367 110.191 108.800 0.040 0.000 2.157 143 G HA2 -0.192 3.775 3.960 0.011 0.000 0.239 143 G HA3 -0.192 3.775 3.960 0.011 0.000 0.239 143 G C -0.174 174.741 174.900 0.025 0.000 0.982 143 G CA -0.237 44.884 45.100 0.035 0.000 0.650 143 G HN 0.219 nan 8.290 nan 0.000 0.527 144 N N 1.193 119.909 118.700 0.026 0.000 2.492 144 N HA 0.517 5.264 4.740 0.011 0.000 0.289 144 N C -2.759 172.762 175.510 0.019 0.000 1.133 144 N CA -1.402 51.660 53.050 0.019 0.000 0.961 144 N CB 1.221 39.719 38.487 0.019 0.000 1.186 144 N HN 0.021 nan 8.380 nan 0.000 0.493 145 P HA 0.091 nan 4.420 nan 0.000 0.269 145 P C -0.431 176.881 177.300 0.019 0.000 1.209 145 P CA 0.246 63.350 63.100 0.008 0.000 0.776 145 P CB 0.700 32.400 31.700 -0.001 0.000 0.876 146 S N 0.483 116.198 115.700 0.025 0.000 2.618 146 S HA 0.703 5.180 4.470 0.011 0.000 0.277 146 S C -0.142 174.485 174.600 0.045 0.000 1.138 146 S CA -0.613 57.610 58.200 0.038 0.000 0.844 146 S CB 0.931 64.162 63.200 0.051 0.000 1.127 146 S HN 0.519 nan 8.310 nan 0.000 0.474 147 G N 0.609 109.440 108.800 0.051 0.000 2.664 147 G HA2 0.435 4.402 3.960 0.011 0.000 0.242 147 G HA3 0.435 4.402 3.960 0.011 0.000 0.242 147 G C 0.625 175.577 174.900 0.087 0.000 1.225 147 G CA 0.069 45.204 45.100 0.059 0.000 0.849 147 G HN 0.933 nan 8.290 nan 0.000 0.581 148 G N -1.007 107.852 108.800 0.098 0.000 2.720 148 G HA2 0.264 4.231 3.960 0.011 0.000 0.237 148 G HA3 0.264 4.231 3.960 0.011 0.000 0.237 148 G C 0.521 175.521 174.900 0.167 0.000 1.239 148 G CA -0.696 44.493 45.100 0.148 0.000 0.847 148 G HN 0.690 nan 8.290 nan 0.000 0.593 149 L N -0.242 121.125 121.223 0.240 0.000 2.554 149 L HA 0.102 4.449 4.340 0.011 0.000 0.293 149 L C 0.359 177.308 176.870 0.132 0.000 1.252 149 L CA 0.876 55.845 54.840 0.215 0.000 0.862 149 L CB 0.275 42.477 42.059 0.239 0.000 1.113 149 L HN 0.516 nan 8.230 nan 0.000 0.510 150 K N 4.711 125.174 120.400 0.106 0.000 2.371 150 K HA 0.600 4.927 4.320 0.011 0.000 0.251 150 K C -1.263 175.336 176.600 -0.002 0.000 0.934 150 K CA -0.759 55.564 56.287 0.060 0.000 0.798 150 K CB 2.197 34.742 32.500 0.075 0.000 1.204 150 K HN 0.550 nan 8.250 nan 0.000 0.427 151 R N 1.590 122.029 120.500 -0.102 0.000 2.564 151 R HA 0.288 4.634 4.340 0.011 0.000 0.284 151 R C -1.175 174.860 176.300 -0.443 0.000 1.031 151 R CA -0.940 55.010 56.100 -0.250 0.000 0.904 151 R CB 1.600 31.669 30.300 -0.386 0.000 1.199 151 R HN 0.391 nan 8.270 nan 0.000 0.443 152 N N 2.761 121.190 118.700 -0.452 0.000 2.746 152 N HA 0.213 4.959 4.740 0.011 0.000 0.250 152 N C -1.261 173.969 175.510 -0.468 0.000 1.146 152 N CA -0.420 52.259 53.050 -0.619 0.000 0.828 152 N CB 0.452 38.527 38.487 -0.685 0.000 1.158 152 N HN 0.328 nan 8.380 nan 0.000 0.519 153 F N 1.408 120.915 119.950 -0.738 0.000 2.571 153 F HA 0.182 4.716 4.527 0.011 0.000 0.390 153 F C 1.901 177.061 175.800 -1.067 0.000 1.043 153 F CA -0.099 57.176 58.000 -1.209 0.000 1.164 153 F CB -0.460 37.901 39.000 -1.065 0.000 1.049 153 F HN 0.590 nan 8.300 nan 0.000 0.552 154 G N 3.002 111.044 108.800 -1.263 0.000 2.450 154 G HA2 -0.215 3.752 3.960 0.011 0.000 0.302 154 G HA3 -0.215 3.752 3.960 0.011 0.000 0.302 154 G C 1.071 175.811 174.900 -0.266 0.000 0.957 154 G CA 0.529 45.261 45.100 -0.614 0.000 1.005 154 G HN 1.036 nan 8.290 nan 0.000 0.514 155 A N -0.761 121.888 122.820 -0.285 0.000 2.072 155 A HA 0.421 4.748 4.320 0.011 0.000 0.216 155 A C 1.808 179.316 177.584 -0.126 0.000 1.156 155 A CA 1.786 53.702 52.037 -0.202 0.000 0.701 155 A CB -0.122 18.699 19.000 -0.297 0.000 0.816 155 A HN 1.555 nan 8.150 nan 0.000 0.458 156 T N -2.757 111.729 114.554 -0.113 0.000 2.910 156 T HA 0.309 4.666 4.350 0.011 0.000 0.293 156 T C 0.731 175.412 174.700 -0.031 0.000 1.015 156 T CA 0.043 62.105 62.100 -0.064 0.000 1.094 156 T CB 1.521 70.357 68.868 -0.053 0.000 0.968 156 T HN 0.308 nan 8.240 nan 0.000 0.521 157 K N 0.953 121.341 120.400 -0.020 0.000 2.211 157 K HA -0.095 4.232 4.320 0.011 0.000 0.203 157 K C 2.014 178.613 176.600 -0.002 0.000 1.050 157 K CA 1.273 57.556 56.287 -0.007 0.000 0.945 157 K CB -0.021 32.475 32.500 -0.006 0.000 0.732 157 K HN 0.826 nan 8.250 nan 0.000 0.451 158 E N -0.742 119.455 120.200 -0.006 0.000 2.216 158 E HA -0.010 4.347 4.350 0.011 0.000 0.192 158 E C -0.349 176.250 176.600 -0.001 0.000 0.988 158 E CA 0.576 56.973 56.400 -0.006 0.000 0.834 158 E CB 0.327 30.020 29.700 -0.012 0.000 0.772 158 E HN 0.343 nan 8.360 nan 0.000 0.479 159 A N 0.980 123.808 122.820 0.014 0.000 3.317 159 A HA 0.253 4.579 4.320 0.011 0.000 0.307 159 A C -2.132 175.530 177.584 0.130 0.000 1.003 159 A CA -0.913 51.156 52.037 0.052 0.000 0.882 159 A CB 0.488 19.517 19.000 0.048 0.000 1.136 159 A HN 0.042 nan 8.150 nan 0.000 0.488 160 P HA 0.016 nan 4.420 nan 0.000 0.231 160 P C 0.604 178.092 177.300 0.313 0.000 1.168 160 P CA 1.099 64.289 63.100 0.150 0.000 0.779 160 P CB 0.454 32.203 31.700 0.081 0.000 0.844 161 T N -0.612 114.087 114.554 0.242 0.000 2.906 161 T HA 0.483 4.840 4.350 0.011 0.000 0.295 161 T C -0.519 174.084 174.700 -0.162 0.000 1.061 161 T CA -0.825 61.337 62.100 0.104 0.000 1.000 161 T CB 0.792 69.674 68.868 0.023 0.000 1.103 161 T HN -0.228 nan 8.240 nan 0.000 0.486 162 L N 4.788 125.701 121.223 -0.517 0.000 2.452 162 L HA 0.390 4.737 4.340 0.011 0.000 0.267 162 L C -1.598 175.062 176.870 -0.350 0.000 1.188 162 L CA -1.896 52.551 54.840 -0.654 0.000 0.821 162 L CB 0.668 42.246 42.059 -0.801 0.000 1.102 162 L HN 0.553 nan 8.230 nan 0.000 0.470 163 P HA 0.068 nan 4.420 nan 0.000 0.269 163 P C -0.692 176.594 177.300 -0.024 0.000 1.215 163 P CA -0.293 62.700 63.100 -0.178 0.000 0.780 163 P CB 0.556 32.097 31.700 -0.266 0.000 0.898 164 T N -1.884 112.672 114.554 0.003 0.000 2.936 164 T HA 0.347 4.704 4.350 0.011 0.000 0.282 164 T C 1.298 176.021 174.700 0.039 0.000 1.003 164 T CA -0.859 61.249 62.100 0.014 0.000 1.005 164 T CB 1.482 70.347 68.868 -0.005 0.000 1.097 164 T HN 0.321 nan 8.240 nan 0.000 0.532 165 R N 0.016 120.522 120.500 0.010 0.000 2.117 165 R HA -0.168 4.178 4.340 0.011 0.000 0.243 165 R C 1.705 178.017 176.300 0.020 0.000 1.143 165 R CA 1.887 57.987 56.100 -0.000 0.000 0.968 165 R CB -0.491 29.800 30.300 -0.015 0.000 0.863 165 R HN 0.785 nan 8.270 nan 0.000 0.444 166 D N 0.385 120.797 120.400 0.020 0.000 2.144 166 D HA -0.153 4.493 4.640 0.011 0.000 0.199 166 D C 1.187 177.511 176.300 0.041 0.000 0.984 166 D CA 1.201 55.217 54.000 0.026 0.000 0.834 166 D CB -0.159 40.652 40.800 0.018 0.000 0.955 166 D HN 0.232 nan 8.370 nan 0.000 0.465 167 D N -0.422 120.004 120.400 0.043 0.000 2.117 167 D HA -0.100 4.547 4.640 0.011 0.000 0.198 167 D C 2.294 178.649 176.300 0.091 0.000 0.982 167 D CA 0.519 54.551 54.000 0.054 0.000 0.828 167 D CB -0.138 40.685 40.800 0.038 0.000 0.967 167 D HN 0.152 nan 8.370 nan 0.000 0.464 168 V N 1.330 121.309 119.914 0.108 0.000 2.270 168 V HA -0.206 3.921 4.120 0.011 0.000 0.245 168 V C 2.539 178.713 176.094 0.132 0.000 1.043 168 V CA 0.951 63.329 62.300 0.130 0.000 1.014 168 V CB -0.408 31.454 31.823 0.066 0.000 0.645 168 V HN 0.124 nan 8.190 nan 0.000 0.447 169 L N 0.552 121.828 121.223 0.088 0.000 1.978 169 L HA -0.221 4.126 4.340 0.011 0.000 0.218 169 L C 2.349 179.291 176.870 0.121 0.000 1.075 169 L CA 2.014 56.906 54.840 0.087 0.000 0.767 169 L CB -1.880 40.209 42.059 0.051 0.000 0.890 169 L HN 0.363 nan 8.230 nan 0.000 0.434 170 N N -0.418 118.345 118.700 0.105 0.000 2.060 170 N HA -0.200 4.547 4.740 0.011 0.000 0.195 170 N C 1.764 177.378 175.510 0.173 0.000 1.028 170 N CA 1.711 54.829 53.050 0.114 0.000 0.861 170 N CB -0.305 38.231 38.487 0.082 0.000 1.029 170 N HN 0.434 nan 8.380 nan 0.000 0.428 171 A N 0.647 123.588 122.820 0.201 0.000 1.902 171 A HA -0.071 4.256 4.320 0.011 0.000 0.217 171 A C 2.294 180.176 177.584 0.496 0.000 1.181 171 A CA 0.996 53.212 52.037 0.299 0.000 0.623 171 A CB -0.791 18.362 19.000 0.256 0.000 0.818 171 A HN 0.304 nan 8.150 nan 0.000 0.443 172 L N -0.002 121.482 121.223 0.435 0.000 2.353 172 L HA -0.188 4.158 4.340 0.011 0.000 0.220 172 L C 2.553 179.682 176.870 0.431 0.000 1.133 172 L CA 1.626 56.741 54.840 0.458 0.000 0.798 172 L CB -0.356 41.857 42.059 0.257 0.000 0.922 172 L HN 0.610 nan 8.230 nan 0.000 0.445 173 K N 0.320 120.922 120.400 0.336 0.000 2.296 173 K HA -0.067 4.260 4.320 0.011 0.000 0.200 173 K C 0.846 177.659 176.600 0.354 0.000 1.048 173 K CA 0.211 56.669 56.287 0.286 0.000 0.966 173 K CB 0.131 32.734 32.500 0.171 0.000 0.754 173 K HN 0.089 nan 8.250 nan 0.000 0.466 174 I N 3.215 124.028 120.570 0.405 0.000 2.710 174 I HA -0.074 4.103 4.170 0.011 0.000 0.286 174 I C 1.040 177.327 176.117 0.285 0.000 1.181 174 I CA 0.540 62.041 61.300 0.335 0.000 1.430 174 I CB 0.930 39.127 38.000 0.329 0.000 1.367 174 I HN 0.149 nan 8.210 nan 0.000 0.577 175 T N 4.573 119.176 114.554 0.081 0.000 3.035 175 T HA 0.008 4.365 4.350 0.011 0.000 0.259 175 T C 0.852 175.570 174.700 0.031 0.000 1.078 175 T CA 0.529 62.526 62.100 -0.171 0.000 1.132 175 T CB 0.090 68.939 68.868 -0.031 0.000 0.900 175 T HN 0.455 nan 8.240 nan 0.000 0.480 176 Q N 0.105 120.025 119.800 0.200 0.000 2.256 176 Q HA 0.307 4.654 4.340 0.011 0.000 0.257 176 Q C 0.213 176.410 176.000 0.330 0.000 0.936 176 Q CA -0.490 55.474 55.803 0.268 0.000 0.903 176 Q CB 1.465 30.291 28.738 0.147 0.000 1.263 176 Q HN 0.342 nan 8.270 nan 0.000 0.440 177 Y N 1.815 122.290 120.300 0.292 0.000 2.145 177 Y HA -0.179 4.377 4.550 0.011 0.000 0.286 177 Y C 0.234 176.140 175.900 0.010 0.000 1.145 177 Y CA 1.870 59.985 58.100 0.026 0.000 1.148 177 Y CB 0.619 39.174 38.460 0.159 0.000 0.981 177 Y HN 0.595 nan 8.280 nan 0.000 0.507 178 D N -1.767 118.727 120.400 0.156 0.000 2.639 178 D HA 0.287 4.934 4.640 0.011 0.000 0.271 178 D C -1.423 174.957 176.300 0.133 0.000 1.254 178 D CA 0.216 54.280 54.000 0.107 0.000 0.810 178 D CB 1.833 42.824 40.800 0.318 0.000 1.351 178 D HN 0.136 nan 8.370 nan 0.000 0.427 179 T N -1.735 112.727 114.554 -0.152 0.000 2.896 179 T HA 0.733 5.090 4.350 0.011 0.000 0.297 179 T C -2.844 171.107 174.700 -1.248 0.000 1.108 179 T CA -1.641 60.122 62.100 -0.562 0.000 1.004 179 T CB 2.195 70.873 68.868 -0.317 0.000 1.159 179 T HN 0.140 nan 8.240 nan 0.000 0.499 180 P HA 0.228 nan 4.420 nan 0.000 0.272 180 P C -1.964 174.894 177.300 -0.737 0.000 1.240 180 P CA -1.296 60.786 63.100 -1.696 0.000 0.791 180 P CB -0.080 31.003 31.700 -1.028 0.000 0.978 181 P HA -0.044 nan 4.420 nan 0.000 0.252 181 P C -0.703 176.467 177.300 -0.216 0.000 1.265 181 P CA 0.159 63.032 63.100 -0.377 0.000 0.775 181 P CB -0.684 30.931 31.700 -0.141 0.000 1.128 182 W N 0.557 121.839 121.300 -0.030 0.000 4.926 182 W HA -0.186 4.481 4.660 0.013 0.000 0.401 182 W C -0.153 176.340 176.519 -0.045 0.000 1.555 182 W CA 0.494 57.823 57.345 -0.027 0.000 0.877 182 W CB -2.898 26.567 29.460 0.007 0.000 2.743 182 W HN 0.257 nan 8.180 nan 0.000 1.328 183 D N -2.646 117.769 120.400 0.024 0.000 3.009 183 D HA 0.352 4.999 4.640 0.011 0.000 0.318 183 D C 0.975 177.177 176.300 -0.163 0.000 1.273 183 D CA -0.616 53.352 54.000 -0.053 0.000 1.001 183 D CB -0.417 40.344 40.800 -0.065 0.000 1.411 183 D HN -0.035 nan 8.370 nan 0.000 0.577 184 M N -0.221 119.198 119.600 -0.301 0.000 2.267 184 M HA -0.087 4.399 4.480 0.011 0.000 0.263 184 M C 1.468 177.616 176.300 -0.253 0.000 1.063 184 M CA 2.213 57.226 55.300 -0.479 0.000 1.090 184 M CB -0.429 31.740 32.600 -0.718 0.000 1.392 184 M HN 0.659 nan 8.290 nan 0.000 0.422 185 T N -3.356 111.087 114.554 -0.185 0.000 3.107 185 T HA 0.146 4.503 4.350 0.011 0.000 0.249 185 T C 0.664 175.290 174.700 -0.124 0.000 1.096 185 T CA -0.282 61.738 62.100 -0.133 0.000 1.012 185 T CB -0.213 68.583 68.868 -0.121 0.000 0.977 185 T HN 0.062 nan 8.240 nan 0.000 0.527 186 S N 2.755 118.372 115.700 -0.139 0.000 2.563 186 S HA 0.136 4.613 4.470 0.011 0.000 0.294 186 S C 0.173 174.703 174.600 -0.117 0.000 1.279 186 S CA -0.262 57.846 58.200 -0.155 0.000 1.069 186 S CB 0.330 63.436 63.200 -0.156 0.000 0.828 186 S HN 0.442 nan 8.310 nan 0.000 0.497 187 Q N 1.757 121.486 119.800 -0.118 0.000 2.248 187 Q HA 0.354 4.701 4.340 0.011 0.000 0.263 187 Q C 0.272 176.232 176.000 -0.067 0.000 1.007 187 Q CA -0.689 55.066 55.803 -0.080 0.000 0.877 187 Q CB 0.630 29.326 28.738 -0.070 0.000 1.315 187 Q HN 0.764 nan 8.270 nan 0.000 0.454 188 N N -0.408 118.272 118.700 -0.034 0.000 2.696 188 N HA -0.197 4.550 4.740 0.011 0.000 0.249 188 N C -0.877 174.632 175.510 -0.002 0.000 1.090 188 N CA 1.082 54.130 53.050 -0.004 0.000 0.716 188 N CB -0.591 37.896 38.487 -0.000 0.000 1.020 188 N HN 0.428 nan 8.380 nan 0.000 0.548 189 S N -0.846 114.831 115.700 -0.038 0.000 2.454 189 S HA 0.442 4.919 4.470 0.011 0.000 0.306 189 S C 0.723 175.257 174.600 -0.111 0.000 1.100 189 S CA -0.898 57.258 58.200 -0.073 0.000 1.087 189 S CB 0.841 63.965 63.200 -0.127 0.000 1.019 189 S HN 0.261 nan 8.310 nan 0.000 0.480 190 F N 5.898 125.658 119.950 -0.317 0.000 2.102 190 F HA 0.047 4.580 4.527 0.011 0.000 0.298 190 F C 2.408 177.907 175.800 -0.501 0.000 1.105 190 F CA 1.668 59.392 58.000 -0.460 0.000 1.239 190 F CB -0.300 38.116 39.000 -0.974 0.000 0.991 190 F HN 0.682 nan 8.300 nan 0.000 0.474 191 R N 0.978 120.959 120.500 -0.864 0.000 2.096 191 R HA -0.252 4.095 4.340 0.011 0.000 0.240 191 R C 1.970 177.974 176.300 -0.494 0.000 1.139 191 R CA 2.106 57.705 56.100 -0.835 0.000 0.952 191 R CB -1.452 28.331 30.300 -0.862 0.000 0.854 191 R HN 0.371 nan 8.270 nan 0.000 0.436 192 N N 0.320 118.821 118.700 -0.330 0.000 2.331 192 N HA -0.099 4.647 4.740 0.011 0.000 0.180 192 N C 1.762 177.162 175.510 -0.184 0.000 1.019 192 N CA 1.041 53.985 53.050 -0.176 0.000 0.881 192 N CB 0.065 38.492 38.487 -0.099 0.000 0.972 192 N HN 0.293 nan 8.380 nan 0.000 0.435 193 Q N -0.155 119.500 119.800 -0.241 0.000 2.096 193 Q HA -0.027 4.320 4.340 0.011 0.000 0.197 193 Q C 1.985 177.832 176.000 -0.255 0.000 0.964 193 Q CA 0.460 56.147 55.803 -0.194 0.000 0.838 193 Q CB -0.166 28.503 28.738 -0.115 0.000 0.906 193 Q HN 0.427 nan 8.270 nan 0.000 0.444 194 L N 0.995 121.949 121.223 -0.450 0.000 2.079 194 L HA -0.218 4.129 4.340 0.011 0.000 0.210 194 L C 2.281 179.013 176.870 -0.231 0.000 1.081 194 L CA 1.509 56.120 54.840 -0.381 0.000 0.752 194 L CB -0.256 41.363 42.059 -0.732 0.000 0.896 194 L HN 0.332 nan 8.230 nan 0.000 0.433 195 E N -0.522 119.479 120.200 -0.331 0.000 2.153 195 E HA -0.179 4.178 4.350 0.011 0.000 0.194 195 E C 1.220 177.580 176.600 -0.400 0.000 0.988 195 E CA 1.082 57.175 56.400 -0.512 0.000 0.811 195 E CB 0.042 29.249 29.700 -0.822 0.000 0.746 195 E HN 0.652 nan 8.360 nan 0.000 0.466 196 G N -1.104 107.484 108.800 -0.353 0.000 2.159 196 G HA2 -0.200 3.767 3.960 0.011 0.000 0.170 196 G HA3 -0.200 3.767 3.960 0.011 0.000 0.170 196 G C 0.360 175.024 174.900 -0.392 0.000 1.007 196 G CA 0.126 45.012 45.100 -0.355 0.000 0.672 196 G HN 0.262 nan 8.290 nan 0.000 0.507 197 F N 0.484 120.350 119.950 -0.139 0.000 2.698 197 F HA 0.462 4.995 4.527 0.011 0.000 0.295 197 F C 1.733 177.476 175.800 -0.094 0.000 1.124 197 F CA -0.301 57.630 58.000 -0.115 0.000 1.426 197 F CB 0.308 39.230 39.000 -0.130 0.000 1.120 197 F HN 0.152 nan 8.300 nan 0.000 0.583 198 I N 1.941 122.545 120.570 0.057 0.000 2.389 198 I HA -0.035 4.142 4.170 0.011 0.000 0.295 198 I C 0.300 176.416 176.117 -0.002 0.000 1.117 198 I CA 0.303 61.612 61.300 0.015 0.000 1.317 198 I CB -0.268 37.724 38.000 -0.012 0.000 1.431 198 I HN 0.255 nan 8.210 nan 0.000 0.521 199 N N 3.294 121.998 118.700 0.007 0.000 2.900 199 N HA -0.150 4.597 4.740 0.011 0.000 0.240 199 N C 0.573 176.074 175.510 -0.015 0.000 0.953 199 N CA 1.095 54.142 53.050 -0.004 0.000 0.950 199 N CB -1.084 37.397 38.487 -0.010 0.000 1.102 199 N HN 0.738 nan 8.380 nan 0.000 0.593 200 G N 1.007 109.792 108.800 -0.025 0.000 2.651 200 G HA2 0.402 4.369 3.960 0.011 0.000 0.260 200 G HA3 0.402 4.369 3.960 0.011 0.000 0.260 200 G C -2.159 172.716 174.900 -0.042 0.000 1.216 200 G CA -0.434 44.629 45.100 -0.063 0.000 0.913 200 G HN 0.053 nan 8.290 nan 0.000 0.535 201 P HA 0.273 nan 4.420 nan 0.000 0.286 201 P C -1.002 176.217 177.300 -0.134 0.000 1.269 201 P CA -0.075 62.952 63.100 -0.121 0.000 0.787 201 P CB 1.540 33.179 31.700 -0.102 0.000 0.920 202 Q N 1.921 121.612 119.800 -0.180 0.000 2.456 202 Q HA 0.403 4.749 4.340 0.011 0.000 0.284 202 Q C 0.966 176.830 176.000 -0.226 0.000 1.061 202 Q CA -1.006 54.693 55.803 -0.173 0.000 0.799 202 Q CB 2.286 30.952 28.738 -0.120 0.000 1.445 202 Q HN 0.334 nan 8.270 nan 0.000 0.411 203 L N 0.362 121.433 121.223 -0.254 0.000 5.518 203 L HA -0.476 3.871 4.340 0.011 0.000 0.053 203 L C 2.001 178.620 176.870 -0.419 0.000 2.611 203 L CA 1.846 56.486 54.840 -0.333 0.000 1.669 203 L CB -1.356 40.635 42.059 -0.115 0.000 2.768 203 L HN 0.937 nan 8.230 nan 0.000 0.930 204 H N 0.635 119.528 119.070 -0.296 0.000 2.289 204 H HA -0.178 4.385 4.556 0.011 0.000 0.294 204 H C 1.850 177.145 175.328 -0.055 0.000 1.095 204 H CA 2.852 58.812 56.048 -0.147 0.000 1.256 204 H CB -0.370 29.351 29.762 -0.069 0.000 1.359 204 H HN 0.547 nan 8.280 nan 0.000 0.487 205 N N 0.073 118.649 118.700 -0.208 0.000 2.223 205 N HA -0.147 4.600 4.740 0.011 0.000 0.185 205 N C 2.335 177.714 175.510 -0.218 0.000 1.016 205 N CA 0.673 53.576 53.050 -0.245 0.000 0.863 205 N CB -0.088 38.175 38.487 -0.373 0.000 0.983 205 N HN 0.352 nan 8.380 nan 0.000 0.429 206 R N 1.105 121.438 120.500 -0.279 0.000 2.092 206 R HA -0.056 4.291 4.340 0.011 0.000 0.231 206 R C 1.873 178.001 176.300 -0.287 0.000 1.119 206 R CA 0.836 56.786 56.100 -0.248 0.000 0.970 206 R CB -0.070 30.063 30.300 -0.278 0.000 0.864 206 R HN 0.036 nan 8.270 nan 0.000 0.440 207 V N 0.630 120.200 119.914 -0.573 0.000 2.343 207 V HA -0.256 3.871 4.120 0.011 0.000 0.247 207 V C 2.240 178.125 176.094 -0.348 0.000 1.051 207 V CA 1.775 63.641 62.300 -0.723 0.000 1.036 207 V CB -0.735 30.102 31.823 -1.643 0.000 0.654 207 V HN 0.446 nan 8.190 nan 0.000 0.451 208 H N 0.447 119.334 119.070 -0.306 0.000 2.290 208 H HA -0.098 4.464 4.556 0.011 0.000 0.298 208 H C 2.629 177.949 175.328 -0.014 0.000 1.087 208 H CA 1.732 57.724 56.048 -0.093 0.000 1.291 208 H CB -0.121 29.581 29.762 -0.100 0.000 1.369 208 H HN 0.265 nan 8.280 nan 0.000 0.492 209 R N -0.012 120.538 120.500 0.085 0.000 2.096 209 R HA -0.166 4.181 4.340 0.011 0.000 0.235 209 R C 2.259 178.599 176.300 0.066 0.000 1.127 209 R CA 0.814 56.943 56.100 0.048 0.000 0.968 209 R CB -1.173 29.130 30.300 0.004 0.000 0.861 209 R HN 0.455 nan 8.270 nan 0.000 0.440 210 W N 1.072 122.318 121.300 -0.090 0.000 2.381 210 W HA -0.164 4.503 4.660 0.011 0.000 0.301 210 W C 1.932 178.461 176.519 0.016 0.000 1.205 210 W CA 1.166 58.470 57.345 -0.068 0.000 1.285 210 W CB -0.148 29.236 29.460 -0.127 0.000 1.133 210 W HN -0.208 nan 8.180 nan 0.000 0.521 211 V N 1.194 121.272 119.914 0.273 0.000 2.343 211 V HA -0.007 4.119 4.120 0.011 0.000 0.247 211 V C 1.672 177.786 176.094 0.034 0.000 1.051 211 V CA 1.674 64.112 62.300 0.230 0.000 1.036 211 V CB -1.687 30.354 31.823 0.364 0.000 0.654 211 V HN 0.536 nan 8.190 nan 0.000 0.451 212 G N -1.145 107.660 108.800 0.009 0.000 2.693 212 G HA2 0.264 4.231 3.960 0.011 0.000 0.226 212 G HA3 0.264 4.231 3.960 0.011 0.000 0.226 212 G C 0.563 175.454 174.900 -0.015 0.000 1.354 212 G CA -0.390 44.670 45.100 -0.066 0.000 0.873 212 G HN 1.734 nan 8.290 nan 0.000 0.562 213 G N -1.735 107.031 108.800 -0.058 0.000 2.578 213 G HA2 -0.103 3.864 3.960 0.011 0.000 0.275 213 G HA3 -0.103 3.864 3.960 0.011 0.000 0.275 213 G C 0.937 175.879 174.900 0.070 0.000 1.271 213 G CA 1.487 46.590 45.100 0.004 0.000 0.941 213 G HN 1.757 nan 8.290 nan 0.000 0.564 214 Q N -1.002 118.864 119.800 0.111 0.000 2.181 214 Q HA 0.073 4.420 4.340 0.011 0.000 0.205 214 Q C 2.893 179.007 176.000 0.191 0.000 0.980 214 Q CA 2.087 57.977 55.803 0.145 0.000 0.862 214 Q CB -0.137 28.704 28.738 0.172 0.000 0.905 214 Q HN 0.512 nan 8.270 nan 0.000 0.429 215 M N -0.923 118.815 119.600 0.229 0.000 2.446 215 M HA -0.032 4.455 4.480 0.011 0.000 0.263 215 M C 1.743 178.236 176.300 0.322 0.000 1.066 215 M CA 1.185 56.693 55.300 0.346 0.000 1.087 215 M CB -0.697 32.105 32.600 0.337 0.000 1.406 215 M HN 0.365 nan 8.290 nan 0.000 0.459 216 G N -0.048 108.858 108.800 0.177 0.000 2.572 216 G HA2 0.165 4.132 3.960 0.011 0.000 0.216 216 G HA3 0.165 4.132 3.960 0.011 0.000 0.216 216 G C 0.530 175.471 174.900 0.070 0.000 1.133 216 G CA 0.483 45.651 45.100 0.112 0.000 0.791 216 G HN 0.398 nan 8.290 nan 0.000 0.538 217 V N -2.821 117.142 119.914 0.082 0.000 2.735 217 V HA 0.540 4.667 4.120 0.011 0.000 0.310 217 V C 1.198 177.332 176.094 0.067 0.000 1.061 217 V CA -0.839 61.489 62.300 0.046 0.000 0.913 217 V CB 1.557 33.407 31.823 0.044 0.000 1.005 217 V HN -0.109 nan 8.190 nan 0.000 0.428 218 V N 2.955 122.877 119.914 0.012 0.000 2.252 218 V HA -0.104 4.023 4.120 0.011 0.000 0.249 218 V C 0.100 176.278 176.094 0.140 0.000 1.056 218 V CA 3.072 65.389 62.300 0.029 0.000 1.022 218 V CB -1.509 30.195 31.823 -0.198 0.000 0.641 218 V HN 0.961 nan 8.190 nan 0.000 0.445 219 P HA -0.118 nan 4.420 nan 0.000 0.225 219 P C 1.190 178.577 177.300 0.146 0.000 1.148 219 P CA 2.207 65.362 63.100 0.093 0.000 0.779 219 P CB -0.153 31.578 31.700 0.052 0.000 0.780 220 T N -5.705 108.937 114.554 0.147 0.000 2.975 220 T HA 0.461 4.818 4.350 0.011 0.000 0.261 220 T C 1.883 176.671 174.700 0.147 0.000 0.984 220 T CA 0.460 62.645 62.100 0.143 0.000 0.911 220 T CB -0.523 68.420 68.868 0.125 0.000 1.127 220 T HN -0.047 nan 8.240 nan 0.000 0.514 221 A N 3.108 126.025 122.820 0.162 0.000 1.971 221 A HA -0.036 4.291 4.320 0.011 0.000 0.222 221 A C -0.043 177.597 177.584 0.093 0.000 1.182 221 A CA 1.747 53.913 52.037 0.215 0.000 0.649 221 A CB -1.785 17.439 19.000 0.374 0.000 0.818 221 A HN 0.490 nan 8.150 nan 0.000 0.458 222 P HA -0.064 nan 4.420 nan 0.000 0.234 222 P C 0.952 178.376 177.300 0.207 0.000 1.167 222 P CA 0.682 63.527 63.100 -0.426 0.000 0.763 222 P CB -0.153 31.197 31.700 -0.584 0.000 0.835 223 N N -0.506 118.357 118.700 0.272 0.000 2.364 223 N HA -0.110 4.637 4.740 0.011 0.000 0.183 223 N C 0.432 176.258 175.510 0.527 0.000 1.022 223 N CA 1.120 54.436 53.050 0.444 0.000 0.883 223 N CB -0.322 38.354 38.487 0.315 0.000 0.965 223 N HN 0.194 nan 8.380 nan 0.000 0.438 224 D N 0.193 120.813 120.400 0.368 0.000 2.317 224 D HA 0.174 4.821 4.640 0.011 0.000 0.234 224 D C -1.812 174.633 176.300 0.242 0.000 1.112 224 D CA -2.231 51.908 54.000 0.231 0.000 0.840 224 D CB 1.801 42.748 40.800 0.246 0.000 1.078 224 D HN -0.071 nan 8.370 nan 0.000 0.486 225 P HA -0.152 nan 4.420 nan 0.000 0.218 225 P C 1.447 178.894 177.300 0.245 0.000 1.146 225 P CA 0.591 63.721 63.100 0.050 0.000 0.813 225 P CB 0.389 31.627 31.700 -0.771 0.000 0.778 226 V N -1.220 118.765 119.914 0.119 0.000 2.867 226 V HA -0.238 3.889 4.120 0.011 0.000 0.260 226 V C 2.008 178.309 176.094 0.346 0.000 1.099 226 V CA 1.351 63.749 62.300 0.163 0.000 1.122 226 V CB -1.513 30.391 31.823 0.136 0.000 0.708 226 V HN 0.083 nan 8.190 nan 0.000 0.490 227 F N 1.113 121.196 119.950 0.222 0.000 2.120 227 F HA -0.223 4.312 4.527 0.013 0.000 0.300 227 F C 1.927 177.797 175.800 0.118 0.000 1.095 227 F CA 1.772 59.870 58.000 0.164 0.000 1.249 227 F CB -0.388 38.579 39.000 -0.055 0.000 0.995 227 F HN 0.192 nan 8.300 nan 0.000 0.480 228 F N -0.536 119.707 119.950 0.488 0.000 2.259 228 F HA -0.113 4.420 4.527 0.010 0.000 0.298 228 F C 1.917 177.902 175.800 0.309 0.000 1.088 228 F CA 0.481 58.695 58.000 0.356 0.000 1.358 228 F CB -0.748 38.346 39.000 0.157 0.000 1.040 228 F HN -0.037 nan 8.300 nan 0.000 0.505 229 L N -0.750 120.734 121.223 0.435 0.000 2.109 229 L HA -0.159 4.188 4.340 0.011 0.000 0.207 229 L C 2.416 179.565 176.870 0.465 0.000 1.086 229 L CA 1.586 56.644 54.840 0.363 0.000 0.760 229 L CB -1.513 40.685 42.059 0.231 0.000 0.910 229 L HN 0.269 nan 8.230 nan 0.000 0.437 230 H N -1.200 118.075 119.070 0.342 0.000 2.270 230 H HA -0.180 4.383 4.556 0.011 0.000 0.299 230 H C 2.013 177.404 175.328 0.106 0.000 1.077 230 H CA 1.630 57.846 56.048 0.281 0.000 1.294 230 H CB 0.122 29.885 29.762 0.001 0.000 1.371 230 H HN 0.342 nan 8.280 nan 0.000 0.491 231 H N -0.163 118.841 119.070 -0.110 0.000 2.518 231 H HA -0.038 4.525 4.556 0.013 0.000 0.289 231 H C 2.116 177.506 175.328 0.103 0.000 1.051 231 H CA 0.816 56.769 56.048 -0.158 0.000 1.280 231 H CB 0.075 29.693 29.762 -0.240 0.000 1.380 231 H HN 0.531 nan 8.280 nan 0.000 0.566 232 A N 0.800 123.797 122.820 0.293 0.000 1.930 232 A HA -0.153 4.174 4.320 0.011 0.000 0.215 232 A C 2.330 180.027 177.584 0.188 0.000 1.176 232 A CA 1.377 53.628 52.037 0.358 0.000 0.632 232 A CB -0.263 18.996 19.000 0.432 0.000 0.819 232 A HN 0.328 nan 8.150 nan 0.000 0.445 233 N N -0.111 118.649 118.700 0.099 0.000 2.216 233 N HA -0.101 4.646 4.740 0.011 0.000 0.183 233 N C 1.447 176.844 175.510 -0.189 0.000 1.017 233 N CA 1.522 54.454 53.050 -0.197 0.000 0.861 233 N CB -0.194 38.089 38.487 -0.340 0.000 0.986 233 N HN 0.128 nan 8.380 nan 0.000 0.428 234 V N 0.374 120.291 119.914 0.005 0.000 2.343 234 V HA -0.190 3.937 4.120 0.011 0.000 0.247 234 V C 1.856 178.024 176.094 0.124 0.000 1.051 234 V CA 2.075 64.413 62.300 0.062 0.000 1.036 234 V CB -0.668 31.099 31.823 -0.094 0.000 0.654 234 V HN 0.391 nan 8.190 nan 0.000 0.451 235 D N -0.153 120.350 120.400 0.171 0.000 2.117 235 D HA -0.203 4.444 4.640 0.011 0.000 0.198 235 D C 2.359 178.769 176.300 0.183 0.000 0.982 235 D CA 1.340 55.555 54.000 0.358 0.000 0.828 235 D CB -0.154 40.926 40.800 0.467 0.000 0.967 235 D HN 0.266 nan 8.370 nan 0.000 0.464 236 R N 0.116 120.410 120.500 -0.343 0.000 2.073 236 R HA -0.123 4.224 4.340 0.011 0.000 0.234 236 R C 2.084 178.166 176.300 -0.365 0.000 1.134 236 R CA 1.208 56.700 56.100 -1.014 0.000 0.952 236 R CB -0.244 28.994 30.300 -1.770 0.000 0.850 236 R HN 0.213 nan 8.270 nan 0.000 0.433 237 I N 0.047 120.517 120.570 -0.167 0.000 2.264 237 I HA -0.282 3.895 4.170 0.011 0.000 0.248 237 I C 2.181 178.535 176.117 0.395 0.000 1.111 237 I CA 0.991 62.335 61.300 0.073 0.000 1.382 237 I CB -1.416 36.660 38.000 0.127 0.000 1.060 237 I HN 0.443 nan 8.210 nan 0.000 0.418 238 W N 2.280 123.740 121.300 0.268 0.000 2.381 238 W HA -0.080 4.586 4.660 0.010 0.000 0.301 238 W C 2.603 179.342 176.519 0.367 0.000 1.205 238 W CA 1.761 59.386 57.345 0.466 0.000 1.285 238 W CB -0.592 29.121 29.460 0.422 0.000 1.133 238 W HN 0.125 nan 8.180 nan 0.000 0.521 239 A N -0.027 122.871 122.820 0.130 0.000 1.972 239 A HA -0.150 4.177 4.320 0.011 0.000 0.219 239 A C 2.130 179.731 177.584 0.029 0.000 1.169 239 A CA 2.313 54.326 52.037 -0.039 0.000 0.635 239 A CB -1.060 17.872 19.000 -0.114 0.000 0.810 239 A HN 0.148 nan 8.150 nan 0.000 0.446 240 V N -2.260 117.684 119.914 0.051 0.000 2.270 240 V HA -0.243 3.884 4.120 0.011 0.000 0.245 240 V C 2.155 178.284 176.094 0.059 0.000 1.043 240 V CA 1.817 64.133 62.300 0.026 0.000 1.014 240 V CB -0.942 30.882 31.823 0.001 0.000 0.645 240 V HN 0.868 nan 8.190 nan 0.000 0.447 241 W N 0.776 122.043 121.300 -0.054 0.000 2.321 241 W HA -0.259 4.408 4.660 0.011 0.000 0.306 241 W C 2.544 179.037 176.519 -0.044 0.000 1.217 241 W CA 2.146 59.396 57.345 -0.157 0.000 1.257 241 W CB -0.199 28.907 29.460 -0.591 0.000 1.145 241 W HN 0.253 nan 8.180 nan 0.000 0.509 242 Q N -0.497 119.449 119.800 0.242 0.000 2.135 242 Q HA -0.237 4.109 4.340 0.011 0.000 0.204 242 Q C 2.086 178.030 176.000 -0.094 0.000 0.981 242 Q CA 1.875 57.737 55.803 0.099 0.000 0.856 242 Q CB -0.445 28.323 28.738 0.049 0.000 0.902 242 Q HN 0.334 nan 8.270 nan 0.000 0.425 243 I N 0.228 120.744 120.570 -0.090 0.000 2.202 243 I HA -0.252 3.925 4.170 0.011 0.000 0.242 243 I C 1.982 177.971 176.117 -0.214 0.000 1.091 243 I CA 1.131 62.362 61.300 -0.115 0.000 1.368 243 I CB -0.130 37.828 38.000 -0.069 0.000 1.058 243 I HN 0.178 nan 8.210 nan 0.000 0.410 244 I N -0.217 120.160 120.570 -0.323 0.000 2.127 244 I HA -0.302 3.875 4.170 0.011 0.000 0.241 244 I C 0.954 176.694 176.117 -0.628 0.000 1.075 244 I CA 1.293 62.295 61.300 -0.496 0.000 1.334 244 I CB -0.515 37.086 38.000 -0.665 0.000 1.040 244 I HN 0.246 nan 8.210 nan 0.000 0.405 245 H N 2.077 120.801 119.070 -0.578 0.000 2.557 245 H HA 0.233 4.796 4.556 0.011 0.000 0.236 245 H C 1.155 176.260 175.328 -0.372 0.000 1.676 245 H CA -0.115 55.597 56.048 -0.560 0.000 1.197 245 H CB -0.046 29.130 29.762 -0.976 0.000 1.604 245 H HN 0.333 nan 8.280 nan 0.000 0.509 246 R N 0.696 121.090 120.500 -0.176 0.000 2.119 246 R HA -0.180 4.167 4.340 0.011 0.000 0.246 246 R C 0.571 176.837 176.300 -0.056 0.000 1.146 246 R CA 1.347 57.386 56.100 -0.102 0.000 0.962 246 R CB -0.198 30.049 30.300 -0.088 0.000 0.863 246 R HN 0.391 nan 8.270 nan 0.000 0.442 247 N N 0.998 119.669 118.700 -0.048 0.000 2.484 247 N HA 0.005 4.752 4.740 0.011 0.000 0.245 247 N C -0.662 174.848 175.510 0.000 0.000 1.184 247 N CA -0.025 53.014 53.050 -0.018 0.000 0.884 247 N CB 0.402 38.881 38.487 -0.014 0.000 1.182 247 N HN 0.077 nan 8.380 nan 0.000 0.493 248 Q N 0.830 120.632 119.800 0.003 0.000 2.350 248 Q HA 0.279 4.626 4.340 0.011 0.000 0.255 248 Q C -0.975 175.128 176.000 0.173 0.000 0.951 248 Q CA -0.438 55.402 55.803 0.062 0.000 0.751 248 Q CB 1.177 29.898 28.738 -0.029 0.000 1.296 248 Q HN 0.247 nan 8.270 nan 0.000 0.453 249 N N 0.402 119.196 118.700 0.156 0.000 2.495 249 N HA 0.257 5.003 4.740 0.011 0.000 0.294 249 N C -0.549 175.097 175.510 0.226 0.000 1.276 249 N CA -0.388 52.758 53.050 0.161 0.000 0.973 249 N CB 0.366 38.844 38.487 -0.015 0.000 1.143 249 N HN 0.404 nan 8.380 nan 0.000 0.589 250 Y N 0.301 120.582 120.300 -0.032 0.000 2.357 250 Y HA 0.194 4.752 4.550 0.012 0.000 0.340 250 Y C -0.314 175.518 175.900 -0.114 0.000 1.260 250 Y CA 0.457 58.429 58.100 -0.214 0.000 1.425 250 Y CB 0.444 38.836 38.460 -0.114 0.000 1.326 250 Y HN 0.319 nan 8.280 nan 0.000 0.580 251 Q N 5.561 124.786 119.800 -0.958 0.000 2.353 251 Q HA 0.324 4.671 4.340 0.011 0.000 0.275 251 Q C -2.845 172.645 176.000 -0.850 0.000 1.029 251 Q CA -2.278 53.232 55.803 -0.488 0.000 0.848 251 Q CB 2.858 31.671 28.738 0.125 0.000 1.390 251 Q HN 0.433 nan 8.270 nan 0.000 0.401 252 P HA 0.131 nan 4.420 nan 0.000 0.282 252 P C 0.024 177.182 177.300 -0.237 0.000 1.249 252 P CA -0.330 62.263 63.100 -0.845 0.000 0.806 252 P CB 0.998 31.841 31.700 -1.428 0.000 0.984 253 M N 0.641 120.179 119.600 -0.104 0.000 2.193 253 M HA 0.057 4.544 4.480 0.011 0.000 0.265 253 M C 0.930 177.271 176.300 0.069 0.000 1.071 253 M CA 1.784 57.102 55.300 0.030 0.000 1.140 253 M CB -0.921 31.657 32.600 -0.036 0.000 1.369 253 M HN 0.408 nan 8.290 nan 0.000 0.423 254 K N -0.069 120.335 120.400 0.005 0.000 2.556 254 K HA 0.259 4.586 4.320 0.011 0.000 0.289 254 K C -1.195 175.409 176.600 0.006 0.000 1.040 254 K CA -0.511 55.793 56.287 0.027 0.000 0.894 254 K CB 0.605 33.144 32.500 0.066 0.000 1.547 254 K HN 0.204 nan 8.250 nan 0.000 0.417 255 N N 0.256 118.981 118.700 0.041 0.000 2.688 255 N HA -0.177 4.569 4.740 0.011 0.000 0.258 255 N C -0.216 175.315 175.510 0.035 0.000 1.016 255 N CA 1.334 54.420 53.050 0.059 0.000 0.747 255 N CB -1.513 37.025 38.487 0.085 0.000 0.895 255 N HN 0.651 nan 8.380 nan 0.000 0.543 256 G N -0.543 108.237 108.800 -0.033 0.000 3.015 256 G HA2 0.727 4.694 3.960 0.011 0.000 0.281 256 G HA3 0.727 4.694 3.960 0.011 0.000 0.281 256 G C -2.991 171.915 174.900 0.010 0.000 1.386 256 G CA -1.168 43.862 45.100 -0.117 0.000 0.959 256 G HN -0.021 nan 8.290 nan 0.000 0.522 257 P HA 0.206 nan 4.420 nan 0.000 0.271 257 P C -0.505 176.873 177.300 0.130 0.000 1.216 257 P CA -0.323 62.837 63.100 0.099 0.000 0.776 257 P CB 0.454 32.211 31.700 0.096 0.000 0.881 258 F N 2.785 122.760 119.950 0.042 0.000 2.602 258 F HA 0.299 4.831 4.527 0.009 0.000 0.385 258 F C 1.482 177.341 175.800 0.097 0.000 1.063 258 F CA 1.947 59.984 58.000 0.061 0.000 1.233 258 F CB -0.403 38.634 39.000 0.062 0.000 1.067 258 F HN 0.656 nan 8.300 nan 0.000 0.564 259 G N 4.154 112.634 108.800 -0.535 0.000 2.201 259 G HA2 -0.220 3.746 3.960 0.011 0.000 0.212 259 G HA3 -0.220 3.746 3.960 0.011 0.000 0.212 259 G C 0.692 175.537 174.900 -0.093 0.000 0.994 259 G CA 0.241 45.131 45.100 -0.349 0.000 0.644 259 G HN 0.549 nan 8.290 nan 0.000 0.508 260 Q N 0.030 119.803 119.800 -0.045 0.000 2.245 260 Q HA 0.194 4.540 4.340 0.011 0.000 0.236 260 Q C 0.696 176.734 176.000 0.063 0.000 0.842 260 Q CA 0.171 55.995 55.803 0.036 0.000 0.945 260 Q CB 0.318 29.061 28.738 0.008 0.000 1.122 260 Q HN 0.676 nan 8.270 nan 0.000 0.506 261 N N 0.445 119.158 118.700 0.021 0.000 2.483 261 N HA 0.054 4.800 4.740 0.011 0.000 0.269 261 N C 0.415 176.040 175.510 0.191 0.000 1.209 261 N CA -0.311 52.795 53.050 0.093 0.000 0.969 261 N CB 0.525 39.052 38.487 0.067 0.000 1.173 261 N HN -0.125 nan 8.380 nan 0.000 0.475 262 F N 1.054 121.080 119.950 0.126 0.000 2.141 262 F HA -0.190 4.345 4.527 0.014 0.000 0.300 262 F C 1.258 177.020 175.800 -0.062 0.000 1.079 262 F CA 1.724 59.739 58.000 0.025 0.000 1.264 262 F CB 0.190 39.253 39.000 0.104 0.000 1.011 262 F HN 0.424 nan 8.300 nan 0.000 0.487 263 R N -0.057 120.413 120.500 -0.049 0.000 2.613 263 R HA 0.130 4.477 4.340 0.011 0.000 0.361 263 R C -0.679 175.574 176.300 -0.079 0.000 1.072 263 R CA -0.291 55.714 56.100 -0.157 0.000 1.089 263 R CB 0.099 30.370 30.300 -0.048 0.000 1.343 263 R HN 0.127 nan 8.270 nan 0.000 0.571 264 D N 1.480 121.823 120.400 -0.095 0.000 2.253 264 D HA 0.214 4.861 4.640 0.011 0.000 0.249 264 D C -2.399 173.786 176.300 -0.191 0.000 1.049 264 D CA -1.993 51.905 54.000 -0.171 0.000 0.929 264 D CB 1.223 41.788 40.800 -0.392 0.000 1.176 264 D HN -0.163 nan 8.370 nan 0.000 0.437 265 P HA 0.203 nan 4.420 nan 0.000 0.275 265 P C -0.454 176.783 177.300 -0.105 0.000 1.228 265 P CA -0.093 62.952 63.100 -0.091 0.000 0.786 265 P CB 0.594 32.290 31.700 -0.007 0.000 0.927 266 M N 2.525 122.130 119.600 0.007 0.000 2.101 266 M HA 0.257 4.744 4.480 0.011 0.000 0.340 266 M C -0.327 175.992 176.300 0.031 0.000 1.057 266 M CA -0.808 54.550 55.300 0.096 0.000 0.984 266 M CB 0.759 33.499 32.600 0.233 0.000 1.560 266 M HN 0.329 nan 8.290 nan 0.000 0.435 267 Y N 6.811 126.984 120.300 -0.210 0.000 2.702 267 Y HA 0.054 4.610 4.550 0.011 0.000 0.336 267 Y C -1.632 173.902 175.900 -0.609 0.000 1.235 267 Y CA -0.532 57.275 58.100 -0.488 0.000 1.492 267 Y CB 0.699 38.659 38.460 -0.833 0.000 1.308 267 Y HN 0.437 nan 8.280 nan 0.000 0.589 268 P HA 0.044 nan 4.420 nan 0.000 0.249 268 P C -0.761 175.904 177.300 -1.059 0.000 1.583 268 P CA 0.275 62.213 63.100 -1.937 0.000 0.988 268 P CB -0.032 30.504 31.700 -1.941 0.000 1.530 269 W N 0.056 121.075 121.300 -0.468 0.000 2.767 269 W HA 0.332 4.994 4.660 0.004 0.000 0.375 269 W C 1.027 177.428 176.519 -0.196 0.000 1.461 269 W CA -0.621 56.512 57.345 -0.353 0.000 1.415 269 W CB -0.409 28.782 29.460 -0.448 0.000 1.581 269 W HN -0.156 nan 8.180 nan 0.000 0.672 270 N N 0.080 118.850 118.700 0.117 0.000 2.280 270 N HA -0.048 4.699 4.740 0.011 0.000 0.192 270 N C 0.631 176.152 175.510 0.018 0.000 1.109 270 N CA 0.302 53.384 53.050 0.052 0.000 0.855 270 N CB 0.084 38.594 38.487 0.039 0.000 0.974 270 N HN 0.323 nan 8.380 nan 0.000 0.482 271 T N 0.116 114.681 114.554 0.019 0.000 2.918 271 T HA 0.254 4.611 4.350 0.011 0.000 0.302 271 T C 0.615 175.276 174.700 -0.065 0.000 1.045 271 T CA -0.325 61.736 62.100 -0.065 0.000 1.114 271 T CB 1.009 69.769 68.868 -0.180 0.000 0.965 271 T HN 0.182 nan 8.240 nan 0.000 0.540 272 T N 1.118 115.598 114.554 -0.123 0.000 2.950 272 T HA 0.544 4.901 4.350 0.011 0.000 0.288 272 T C -2.100 172.468 174.700 -0.220 0.000 1.035 272 T CA -2.102 59.896 62.100 -0.171 0.000 1.028 272 T CB 1.438 70.164 68.868 -0.235 0.000 1.109 272 T HN 0.299 nan 8.240 nan 0.000 0.514 273 P HA -0.093 nan 4.420 nan 0.000 0.215 273 P C 1.442 178.511 177.300 -0.384 0.000 1.153 273 P CA 1.021 63.914 63.100 -0.344 0.000 0.853 273 P CB 0.121 31.418 31.700 -0.672 0.000 0.788 274 E N -0.132 119.641 120.200 -0.711 0.000 2.085 274 E HA -0.247 4.109 4.350 0.011 0.000 0.194 274 E C 1.328 177.735 176.600 -0.322 0.000 0.994 274 E CA 1.363 57.287 56.400 -0.793 0.000 0.801 274 E CB -0.459 28.512 29.700 -1.215 0.000 0.743 274 E HN 0.153 nan 8.360 nan 0.000 0.453 275 D N -0.061 120.177 120.400 -0.270 0.000 2.271 275 D HA -0.145 4.502 4.640 0.011 0.000 0.207 275 D C 1.512 177.746 176.300 -0.110 0.000 0.983 275 D CA 1.475 55.376 54.000 -0.165 0.000 0.878 275 D CB 0.216 40.923 40.800 -0.154 0.000 0.920 275 D HN 0.296 nan 8.370 nan 0.000 0.479 276 V N -3.079 116.787 119.914 -0.080 0.000 3.070 276 V HA 0.212 4.339 4.120 0.011 0.000 0.345 276 V C 1.493 177.594 176.094 0.012 0.000 1.403 276 V CA -0.284 62.008 62.300 -0.013 0.000 1.155 276 V CB 0.465 32.316 31.823 0.046 0.000 1.140 276 V HN -0.158 nan 8.190 nan 0.000 0.505 277 M N 1.728 121.326 119.600 -0.005 0.000 2.229 277 M HA 0.132 4.619 4.480 0.011 0.000 0.264 277 M C 0.902 177.136 176.300 -0.110 0.000 1.063 277 M CA 1.226 56.532 55.300 0.011 0.000 1.114 277 M CB -0.958 31.716 32.600 0.123 0.000 1.387 277 M HN 0.706 nan 8.290 nan 0.000 0.420 278 N N 0.093 118.720 118.700 -0.122 0.000 2.446 278 N HA 0.116 4.863 4.740 0.011 0.000 0.265 278 N C 0.623 175.962 175.510 -0.285 0.000 0.975 278 N CA -0.153 52.767 53.050 -0.216 0.000 0.928 278 N CB 0.653 39.020 38.487 -0.200 0.000 1.160 278 N HN 0.246 nan 8.380 nan 0.000 0.495 279 H N 2.368 121.247 119.070 -0.318 0.000 2.387 279 H HA 0.018 4.580 4.556 0.011 0.000 0.299 279 H C 1.727 176.673 175.328 -0.637 0.000 1.090 279 H CA 1.331 57.036 56.048 -0.571 0.000 1.332 279 H CB 0.102 29.454 29.762 -0.682 0.000 1.386 279 H HN 0.432 nan 8.280 nan 0.000 0.516 280 R N 0.637 120.681 120.500 -0.759 0.000 2.081 280 R HA -0.036 4.311 4.340 0.011 0.000 0.235 280 R C 2.115 178.257 176.300 -0.264 0.000 1.131 280 R CA 1.282 57.114 56.100 -0.446 0.000 0.960 280 R CB -0.121 29.935 30.300 -0.406 0.000 0.856 280 R HN 0.223 nan 8.270 nan 0.000 0.436 281 K N -0.126 120.130 120.400 -0.240 0.000 2.362 281 K HA -0.077 4.250 4.320 0.011 0.000 0.202 281 K C 1.109 177.636 176.600 -0.122 0.000 1.045 281 K CA 1.016 57.214 56.287 -0.149 0.000 0.936 281 K CB 0.039 32.461 32.500 -0.130 0.000 0.747 281 K HN 0.199 nan 8.250 nan 0.000 0.467 282 L N -1.860 119.263 121.223 -0.166 0.000 2.607 282 L HA 0.210 4.557 4.340 0.011 0.000 0.228 282 L C 1.051 177.933 176.870 0.020 0.000 1.123 282 L CA 0.334 55.137 54.840 -0.061 0.000 0.890 282 L CB 0.323 42.377 42.059 -0.009 0.000 1.103 282 L HN 0.402 nan 8.230 nan 0.000 0.468 283 G N 0.111 108.883 108.800 -0.045 0.000 2.141 283 G HA2 -0.304 3.662 3.960 0.011 0.000 0.231 283 G HA3 -0.304 3.662 3.960 0.011 0.000 0.231 283 G C -0.079 174.909 174.900 0.146 0.000 0.984 283 G CA 0.219 45.350 45.100 0.052 0.000 0.660 283 G HN 0.427 nan 8.290 nan 0.000 0.525 284 Y N -1.442 118.884 120.300 0.044 0.000 2.615 284 Y HA 0.830 5.386 4.550 0.011 0.000 0.341 284 Y C -0.234 175.715 175.900 0.081 0.000 1.089 284 Y CA -1.324 56.792 58.100 0.026 0.000 1.049 284 Y CB 1.456 39.893 38.460 -0.039 0.000 1.296 284 Y HN 1.030 nan 8.280 nan 0.000 0.470 285 V N -1.469 118.558 119.914 0.189 0.000 3.181 285 V HA 0.629 4.756 4.120 0.011 0.000 0.308 285 V C -1.766 174.317 176.094 -0.019 0.000 1.214 285 V CA -1.421 60.944 62.300 0.108 0.000 1.053 285 V CB 1.833 33.733 31.823 0.128 0.000 1.069 285 V HN 0.928 nan 8.190 nan 0.000 0.441 286 Y N 0.058 120.393 120.300 0.058 0.000 2.419 286 Y HA 0.425 4.982 4.550 0.011 0.000 0.328 286 Y C 1.419 177.369 175.900 0.083 0.000 1.162 286 Y CA 0.030 58.156 58.100 0.043 0.000 1.174 286 Y CB 1.444 39.814 38.460 -0.149 0.000 1.228 286 Y HN 0.775 nan 8.280 nan 0.000 0.473 287 D N 1.052 121.681 120.400 0.380 0.000 2.133 287 D HA -0.165 4.482 4.640 0.011 0.000 0.192 287 D C 0.108 176.531 176.300 0.205 0.000 1.001 287 D CA 2.084 56.259 54.000 0.292 0.000 0.844 287 D CB 0.135 41.166 40.800 0.384 0.000 0.944 287 D HN 0.388 nan 8.370 nan 0.000 0.447 288 I N 0.000 120.674 120.570 0.174 0.000 2.984 288 I HA 0.000 4.177 4.170 0.011 0.000 0.288 288 I CA 0.000 61.351 61.300 0.086 0.000 1.566 288 I CB 0.000 38.052 38.000 0.087 0.000 1.214 288 I HN 0.000 nan 8.210 nan 0.000 0.494