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 2ewm_1_B DATA FIRST_RESID 3 DATA SEQUENCE QRLKDKLAVI TGGANGIGRA IAERFAVEGA DIAIADLVPA PEAEAAIRNL DATA SEQUENCE GRRVLTVKCD VSQPGDVEAF GKQVISTFGR CDILVNNAGI YPLIPFDELT DATA SEQUENCE FEQWKKTFEI NVDSGFLMAK AFVPGMKRNG WGRIINLTST TYWLKIEAYT DATA SEQUENCE HYISTKAANI GFTRALASDL GKDGITVNAI APSLVRTATT EASALSAMFD DATA SEQUENCE VLPNMLQAIP RLQVPLDLTG AAAFLASDDA SFITGQTLAV DGGMVRH 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 3 Q CA 0.000 55.789 55.803 -0.022 0.000 1.022 3 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 4 R N 0.130 120.609 120.500 -0.034 0.000 2.211 4 R HA -0.023 4.317 4.340 0.000 0.000 0.240 4 R C 1.196 177.439 176.300 -0.095 0.000 1.144 4 R CA 1.165 57.236 56.100 -0.048 0.000 0.992 4 R CB 0.124 30.414 30.300 -0.017 0.000 0.869 4 R HN 0.237 nan 8.270 nan 0.000 0.462 5 L N 0.513 121.675 121.223 -0.103 0.000 3.141 5 L HA 0.251 4.591 4.340 0.000 0.000 0.267 5 L C -0.138 176.659 176.870 -0.122 0.000 1.281 5 L CA -0.604 54.147 54.840 -0.148 0.000 1.037 5 L CB 0.396 42.337 42.059 -0.196 0.000 1.407 5 L HN -0.119 nan 8.230 nan 0.000 0.566 6 K N 0.891 121.228 120.400 -0.104 0.000 2.382 6 K HA 0.048 4.368 4.320 0.000 0.000 0.275 6 K C 0.157 176.696 176.600 -0.101 0.000 1.009 6 K CA 0.529 56.768 56.287 -0.081 0.000 0.970 6 K CB 0.248 32.708 32.500 -0.066 0.000 0.934 6 K HN 0.177 nan 8.250 nan 0.000 0.479 7 D N 1.037 121.394 120.400 -0.072 0.000 2.945 7 D HA -0.194 4.446 4.640 0.000 0.000 0.225 7 D C -1.030 175.217 176.300 -0.088 0.000 1.158 7 D CA 1.190 55.150 54.000 -0.068 0.000 0.805 7 D CB -0.554 40.200 40.800 -0.077 0.000 1.098 7 D HN 0.504 nan 8.370 nan 0.000 0.426 8 K N 0.009 120.352 120.400 -0.095 0.000 2.328 8 K HA 0.612 4.932 4.320 0.000 0.000 0.246 8 K C -0.987 175.558 176.600 -0.092 0.000 0.955 8 K CA -1.030 55.196 56.287 -0.102 0.000 0.817 8 K CB 2.231 34.645 32.500 -0.143 0.000 1.208 8 K HN -0.052 nan 8.250 nan 0.000 0.432 9 L N 2.234 123.402 121.223 -0.091 0.000 2.313 9 L HA 0.647 4.987 4.340 0.000 0.000 0.283 9 L C -1.296 175.485 176.870 -0.149 0.000 1.013 9 L CA -0.210 54.529 54.840 -0.168 0.000 0.816 9 L CB 1.202 43.159 42.059 -0.170 0.000 1.236 9 L HN 0.818 nan 8.230 nan 0.000 0.419 10 A N 5.395 128.125 122.820 -0.150 0.000 2.343 10 A HA 0.695 5.015 4.320 0.000 0.000 0.316 10 A C -1.034 176.496 177.584 -0.090 0.000 1.104 10 A CA -0.489 51.514 52.037 -0.056 0.000 0.768 10 A CB 1.655 20.739 19.000 0.139 0.000 1.213 10 A HN 0.464 nan 8.150 nan 0.000 0.456 11 V N 3.844 123.692 119.914 -0.110 0.000 2.439 11 V HA 0.423 4.543 4.120 0.000 0.000 0.282 11 V C -0.516 175.583 176.094 0.009 0.000 1.039 11 V CA -0.351 61.910 62.300 -0.066 0.000 0.913 11 V CB 1.278 32.989 31.823 -0.186 0.000 0.983 11 V HN 0.670 nan 8.190 nan 0.000 0.460 12 I N 4.239 124.824 120.570 0.025 0.000 2.476 12 I HA 0.271 4.441 4.170 0.000 0.000 0.281 12 I C 0.398 176.495 176.117 -0.032 0.000 1.040 12 I CA -0.274 61.019 61.300 -0.010 0.000 1.094 12 I CB 1.678 39.651 38.000 -0.044 0.000 1.219 12 I HN 0.691 nan 8.210 nan 0.000 0.450 13 T N 0.646 115.173 114.554 -0.045 0.000 2.897 13 T HA 0.498 4.848 4.350 0.000 0.000 0.294 13 T C 1.131 175.794 174.700 -0.061 0.000 1.004 13 T CA 0.291 62.341 62.100 -0.084 0.000 1.106 13 T CB 1.513 70.334 68.868 -0.078 0.000 0.949 13 T HN 1.137 nan 8.240 nan 0.000 0.520 14 G N 1.579 110.339 108.800 -0.067 0.000 2.198 14 G HA2 -0.164 3.796 3.960 0.000 0.000 0.260 14 G HA3 -0.164 3.796 3.960 0.000 0.000 0.260 14 G C 0.824 175.702 174.900 -0.036 0.000 1.025 14 G CA 0.099 45.172 45.100 -0.045 0.000 0.769 14 G HN 1.469 nan 8.290 nan 0.000 0.507 15 G N -0.713 108.063 108.800 -0.040 0.000 2.920 15 G HA2 0.454 4.414 3.960 0.000 0.000 0.208 15 G HA3 0.454 4.414 3.960 0.000 0.000 0.208 15 G C 1.578 176.464 174.900 -0.023 0.000 1.159 15 G CA 1.573 46.651 45.100 -0.037 0.000 0.784 15 G HN 1.330 nan 8.290 nan 0.000 0.535 16 A N 0.534 123.345 122.820 -0.016 0.000 1.898 16 A HA 0.160 4.480 4.320 0.000 0.000 0.216 16 A C 1.137 178.718 177.584 -0.005 0.000 1.181 16 A CA 0.917 52.950 52.037 -0.006 0.000 0.620 16 A CB -0.070 18.927 19.000 -0.005 0.000 0.819 16 A HN 0.506 nan 8.150 nan 0.000 0.442 17 N N -4.052 114.644 118.700 -0.006 0.000 3.038 17 N HA 0.499 5.239 4.740 0.000 0.000 0.307 17 N C 0.662 176.173 175.510 0.002 0.000 1.441 17 N CA -0.530 52.520 53.050 0.001 0.000 0.772 17 N CB 0.845 39.336 38.487 0.008 0.000 1.651 17 N HN 0.400 nan 8.380 nan 0.000 0.593 18 G N 0.680 109.487 108.800 0.011 0.000 2.652 18 G HA2 -0.364 3.596 3.960 0.000 0.000 0.318 18 G HA3 -0.364 3.596 3.960 0.000 0.000 0.318 18 G C 0.841 175.737 174.900 -0.007 0.000 1.295 18 G CA 0.816 45.924 45.100 0.014 0.000 0.999 18 G HN 0.543 nan 8.290 nan 0.000 0.548 19 I N 1.528 122.094 120.570 -0.007 0.000 2.163 19 I HA -0.130 4.040 4.170 0.000 0.000 0.243 19 I C 3.175 179.258 176.117 -0.058 0.000 1.085 19 I CA 1.951 63.234 61.300 -0.029 0.000 1.347 19 I CB -0.949 37.039 38.000 -0.020 0.000 1.044 19 I HN 0.635 nan 8.210 nan 0.000 0.408 20 G N 0.757 109.527 108.800 -0.049 0.000 2.446 20 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 20 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 20 G C 1.773 176.619 174.900 -0.090 0.000 1.168 20 G CA 1.006 46.062 45.100 -0.074 0.000 0.771 20 G HN 0.324 nan 8.290 nan 0.000 0.551 21 R N 0.635 121.101 120.500 -0.058 0.000 2.081 21 R HA 0.046 4.386 4.340 0.000 0.000 0.235 21 R C 2.829 179.089 176.300 -0.067 0.000 1.131 21 R CA 1.578 57.648 56.100 -0.051 0.000 0.960 21 R CB -0.466 29.820 30.300 -0.025 0.000 0.856 21 R HN 0.273 nan 8.270 nan 0.000 0.436 22 A N 1.166 123.947 122.820 -0.065 0.000 1.902 22 A HA -0.128 4.192 4.320 0.000 0.000 0.217 22 A C 2.182 179.692 177.584 -0.122 0.000 1.181 22 A CA 1.455 53.452 52.037 -0.067 0.000 0.623 22 A CB -0.484 18.486 19.000 -0.050 0.000 0.818 22 A HN 0.396 nan 8.150 nan 0.000 0.443 23 I N -0.410 120.043 120.570 -0.195 0.000 2.315 23 I HA -0.255 3.915 4.170 0.000 0.000 0.248 23 I C 2.963 178.771 176.117 -0.515 0.000 1.117 23 I CA 0.887 61.947 61.300 -0.400 0.000 1.404 23 I CB -0.342 37.376 38.000 -0.470 0.000 1.071 23 I HN 0.372 nan 8.210 nan 0.000 0.419 24 A N 0.653 123.295 122.820 -0.298 0.000 1.858 24 A HA -0.245 4.075 4.320 0.000 0.000 0.216 24 A C 2.216 179.759 177.584 -0.067 0.000 1.190 24 A CA 1.793 53.727 52.037 -0.172 0.000 0.617 24 A CB -0.642 18.308 19.000 -0.084 0.000 0.827 24 A HN 0.419 nan 8.150 nan 0.000 0.443 25 E N -1.088 119.080 120.200 -0.054 0.000 2.085 25 E HA -0.246 4.104 4.350 0.000 0.000 0.194 25 E C 2.304 178.921 176.600 0.029 0.000 0.994 25 E CA 1.398 57.796 56.400 -0.004 0.000 0.801 25 E CB -0.132 29.563 29.700 -0.008 0.000 0.743 25 E HN 0.478 nan 8.360 nan 0.000 0.453 26 R N 0.771 121.278 120.500 0.012 0.000 2.092 26 R HA -0.088 4.252 4.340 0.000 0.000 0.231 26 R C 1.860 178.310 176.300 0.250 0.000 1.119 26 R CA 1.414 57.570 56.100 0.093 0.000 0.970 26 R CB -0.711 29.631 30.300 0.070 0.000 0.864 26 R HN 0.214 nan 8.270 nan 0.000 0.440 27 F N -0.072 119.881 119.950 0.006 0.000 2.171 27 F HA -0.129 4.398 4.527 0.000 0.000 0.300 27 F C 2.333 178.129 175.800 -0.007 0.000 1.090 27 F CA 0.320 58.320 58.000 0.000 0.000 1.293 27 F CB -0.198 38.796 39.000 -0.010 0.000 1.013 27 F HN 0.269 nan 8.300 nan 0.000 0.486 28 A N 0.125 123.057 122.820 0.186 0.000 1.873 28 A HA -0.138 4.182 4.320 0.000 0.000 0.215 28 A C 2.181 179.808 177.584 0.072 0.000 1.186 28 A CA 1.541 53.634 52.037 0.094 0.000 0.616 28 A CB -1.149 17.891 19.000 0.065 0.000 0.823 28 A HN 0.151 nan 8.150 nan 0.000 0.442 29 V N 0.795 120.756 119.914 0.078 0.000 2.469 29 V HA -0.221 3.899 4.120 0.000 0.000 0.251 29 V C 1.877 178.001 176.094 0.051 0.000 1.064 29 V CA 1.984 64.319 62.300 0.058 0.000 1.066 29 V CB -0.792 31.067 31.823 0.060 0.000 0.667 29 V HN 0.571 nan 8.190 nan 0.000 0.461 30 E N -0.087 120.152 120.200 0.065 0.000 2.445 30 E HA 0.198 4.548 4.350 0.000 0.000 0.189 30 E C 1.568 178.167 176.600 -0.002 0.000 1.069 30 E CA 0.712 57.131 56.400 0.032 0.000 0.871 30 E CB 0.220 29.939 29.700 0.032 0.000 0.991 30 E HN 0.684 nan 8.360 nan 0.000 0.481 31 G N 1.181 109.985 108.800 0.008 0.000 2.130 31 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 31 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 31 G C 0.179 175.066 174.900 -0.022 0.000 0.999 31 G CA 0.082 45.177 45.100 -0.009 0.000 0.686 31 G HN 0.452 nan 8.290 nan 0.000 0.515 32 A N -0.265 122.549 122.820 -0.010 0.000 2.340 32 A HA 0.734 5.054 4.320 0.000 0.000 0.331 32 A C -0.156 177.418 177.584 -0.018 0.000 1.140 32 A CA -0.470 51.550 52.037 -0.029 0.000 0.801 32 A CB 1.089 20.061 19.000 -0.048 0.000 1.234 32 A HN 0.141 nan 8.150 nan 0.000 0.469 33 D N 0.728 121.088 120.400 -0.067 0.000 2.329 33 D HA 0.486 5.126 4.640 0.000 0.000 0.246 33 D C -0.194 175.966 176.300 -0.233 0.000 1.111 33 D CA 0.297 54.224 54.000 -0.121 0.000 0.941 33 D CB 1.080 41.799 40.800 -0.136 0.000 1.169 33 D HN 0.252 nan 8.370 nan 0.000 0.441 34 I N 0.414 120.833 120.570 -0.251 0.000 2.608 34 I HA 0.485 4.655 4.170 0.000 0.000 0.295 34 I C -0.352 175.613 176.117 -0.254 0.000 1.049 34 I CA -0.996 60.183 61.300 -0.203 0.000 1.063 34 I CB 1.348 39.323 38.000 -0.042 0.000 1.248 34 I HN 0.273 nan 8.210 nan 0.000 0.424 35 A N 7.476 130.193 122.820 -0.171 0.000 2.363 35 A HA 0.738 5.058 4.320 0.000 0.000 0.296 35 A C -0.613 177.081 177.584 0.184 0.000 1.237 35 A CA -0.398 51.646 52.037 0.011 0.000 0.773 35 A CB 0.515 19.477 19.000 -0.065 0.000 1.153 35 A HN 0.618 nan 8.150 nan 0.000 0.473 36 I N 2.178 122.862 120.570 0.190 0.000 2.353 36 I HA 0.533 4.703 4.170 0.000 0.000 0.293 36 I C 0.599 176.789 176.117 0.121 0.000 0.992 36 I CA -0.243 61.131 61.300 0.124 0.000 1.268 36 I CB 1.926 39.965 38.000 0.063 0.000 1.387 36 I HN 0.669 nan 8.210 nan 0.000 0.478 37 A N 5.756 128.515 122.820 -0.102 0.000 2.318 37 A HA 0.699 5.019 4.320 0.000 0.000 0.317 37 A C -0.937 176.535 177.584 -0.186 0.000 1.159 37 A CA -0.332 51.492 52.037 -0.355 0.000 0.799 37 A CB 1.047 19.469 19.000 -0.963 0.000 1.194 37 A HN 0.731 nan 8.150 nan 0.000 0.479 38 D N 1.692 122.022 120.400 -0.118 0.000 2.648 38 D HA 0.212 4.852 4.640 0.000 0.000 0.244 38 D C 0.409 176.679 176.300 -0.049 0.000 1.244 38 D CA -0.527 53.429 54.000 -0.074 0.000 0.772 38 D CB 1.442 42.217 40.800 -0.042 0.000 1.379 38 D HN 0.301 nan 8.370 nan 0.000 0.428 39 L N 0.759 121.956 121.223 -0.044 0.000 2.156 39 L HA 0.003 4.343 4.340 0.000 0.000 0.208 39 L C 1.256 178.115 176.870 -0.018 0.000 1.095 39 L CA 0.871 55.692 54.840 -0.031 0.000 0.770 39 L CB -0.093 41.945 42.059 -0.035 0.000 0.914 39 L HN 0.302 nan 8.230 nan 0.000 0.439 40 V N -3.777 116.127 119.914 -0.017 0.000 2.975 40 V HA 0.539 4.659 4.120 0.000 0.000 0.318 40 V C -2.405 173.690 176.094 0.001 0.000 1.077 40 V CA -2.206 60.090 62.300 -0.008 0.000 1.000 40 V CB 0.980 32.797 31.823 -0.010 0.000 1.066 40 V HN -0.108 nan 8.190 nan 0.000 0.452 41 P HA 0.316 nan 4.420 nan 0.000 0.271 41 P C -0.420 176.889 177.300 0.015 0.000 1.218 41 P CA -0.063 63.047 63.100 0.015 0.000 0.780 41 P CB 1.477 33.187 31.700 0.016 0.000 0.901 42 A N 4.407 127.240 122.820 0.022 0.000 3.154 42 A HA 0.324 4.644 4.320 0.000 0.000 0.310 42 A C -1.075 176.523 177.584 0.024 0.000 1.093 42 A CA -1.131 50.918 52.037 0.020 0.000 1.006 42 A CB -0.131 18.883 19.000 0.023 0.000 1.084 42 A HN 0.369 nan 8.150 nan 0.000 0.549 43 P HA -0.192 nan 4.420 nan 0.000 0.217 43 P C 0.723 178.035 177.300 0.020 0.000 1.150 43 P CA 1.439 64.552 63.100 0.022 0.000 0.832 43 P CB 0.384 32.095 31.700 0.018 0.000 0.787 44 E N 0.478 120.688 120.200 0.017 0.000 2.107 44 E HA -0.044 4.306 4.350 0.000 0.000 0.191 44 E C 2.341 178.950 176.600 0.015 0.000 0.982 44 E CA 1.322 57.731 56.400 0.015 0.000 0.809 44 E CB -0.989 28.718 29.700 0.012 0.000 0.756 44 E HN 0.225 nan 8.360 nan 0.000 0.459 45 A N 1.298 124.127 122.820 0.015 0.000 1.873 45 A HA -0.219 4.101 4.320 0.000 0.000 0.215 45 A C 1.998 179.596 177.584 0.023 0.000 1.186 45 A CA 1.460 53.506 52.037 0.014 0.000 0.616 45 A CB -0.416 18.590 19.000 0.010 0.000 0.823 45 A HN 0.167 nan 8.150 nan 0.000 0.442 46 E N -0.107 120.112 120.200 0.031 0.000 2.023 46 E HA -0.187 4.163 4.350 0.000 0.000 0.196 46 E C 2.404 179.025 176.600 0.036 0.000 1.003 46 E CA 1.089 57.513 56.400 0.041 0.000 0.809 46 E CB -0.391 29.336 29.700 0.046 0.000 0.755 46 E HN 0.582 nan 8.360 nan 0.000 0.449 47 A N 1.761 124.599 122.820 0.030 0.000 1.884 47 A HA -0.273 4.048 4.320 0.000 0.000 0.219 47 A C 2.474 180.073 177.584 0.025 0.000 1.197 47 A CA 2.419 54.471 52.037 0.026 0.000 0.637 47 A CB -1.065 17.948 19.000 0.021 0.000 0.827 47 A HN 0.337 nan 8.150 nan 0.000 0.450 48 A N -0.295 122.538 122.820 0.022 0.000 1.892 48 A HA -0.174 4.146 4.320 0.000 0.000 0.218 48 A C 2.163 179.762 177.584 0.025 0.000 1.188 48 A CA 1.831 53.880 52.037 0.021 0.000 0.631 48 A CB -0.714 18.296 19.000 0.016 0.000 0.822 48 A HN 0.562 nan 8.150 nan 0.000 0.447 49 I N -1.145 119.443 120.570 0.029 0.000 2.252 49 I HA -0.250 3.920 4.170 0.000 0.000 0.245 49 I C 2.768 178.908 176.117 0.040 0.000 1.102 49 I CA 1.386 62.707 61.300 0.035 0.000 1.385 49 I CB -0.380 37.643 38.000 0.038 0.000 1.064 49 I HN 0.292 nan 8.210 nan 0.000 0.414 50 R N 0.808 121.332 120.500 0.041 0.000 2.092 50 R HA -0.083 4.258 4.340 0.000 0.000 0.231 50 R C 1.624 177.944 176.300 0.032 0.000 1.119 50 R CA 1.119 57.244 56.100 0.041 0.000 0.970 50 R CB -0.448 29.876 30.300 0.040 0.000 0.864 50 R HN 0.386 nan 8.270 nan 0.000 0.440 51 N N 0.795 119.512 118.700 0.028 0.000 2.571 51 N HA -0.054 4.686 4.740 0.000 0.000 0.189 51 N C 0.924 176.448 175.510 0.023 0.000 1.154 51 N CA 0.799 53.863 53.050 0.023 0.000 0.907 51 N CB 0.252 38.751 38.487 0.020 0.000 0.977 51 N HN 0.270 nan 8.380 nan 0.000 0.449 52 L N -1.183 120.056 121.223 0.027 0.000 2.808 52 L HA 0.271 4.611 4.340 0.000 0.000 0.246 52 L C 1.088 177.974 176.870 0.027 0.000 1.153 52 L CA -0.113 54.743 54.840 0.027 0.000 0.956 52 L CB 0.319 42.396 42.059 0.030 0.000 1.270 52 L HN 0.073 nan 8.230 nan 0.000 0.528 53 G N 0.561 109.378 108.800 0.028 0.000 2.136 53 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 53 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 53 G C 0.253 175.174 174.900 0.035 0.000 0.989 53 G CA -0.124 44.993 45.100 0.028 0.000 0.682 53 G HN 0.225 nan 8.290 nan 0.000 0.522 54 R N -0.561 119.965 120.500 0.043 0.000 2.873 54 R HA 0.612 4.952 4.340 0.000 0.000 0.264 54 R C 0.352 176.699 176.300 0.079 0.000 1.026 54 R CA -0.908 55.225 56.100 0.055 0.000 1.002 54 R CB 1.056 31.383 30.300 0.045 0.000 1.174 54 R HN 0.275 nan 8.270 nan 0.000 0.488 55 R N 0.266 120.839 120.500 0.122 0.000 2.457 55 R HA 0.513 4.853 4.340 0.000 0.000 0.284 55 R C -0.459 175.975 176.300 0.222 0.000 1.024 55 R CA -0.669 55.550 56.100 0.199 0.000 1.025 55 R CB 1.573 32.062 30.300 0.316 0.000 1.063 55 R HN 0.251 nan 8.270 nan 0.000 0.493 56 V N 3.758 123.815 119.914 0.239 0.000 2.925 56 V HA 0.568 4.688 4.120 0.000 0.000 0.311 56 V C -1.836 174.434 176.094 0.293 0.000 1.104 56 V CA -0.974 61.452 62.300 0.210 0.000 0.954 56 V CB 2.248 34.137 31.823 0.110 0.000 1.022 56 V HN 0.568 nan 8.190 nan 0.000 0.427 57 L N 4.835 126.232 121.223 0.290 0.000 2.406 57 L HA 0.828 5.168 4.340 0.000 0.000 0.272 57 L C -0.513 176.487 176.870 0.217 0.000 0.980 57 L CA 0.410 55.422 54.840 0.287 0.000 0.831 57 L CB 2.155 44.495 42.059 0.468 0.000 1.253 57 L HN 0.748 nan 8.230 nan 0.000 0.406 58 T N 4.474 119.132 114.554 0.174 0.000 2.807 58 T HA 0.751 5.101 4.350 0.000 0.000 0.279 58 T C -0.984 173.818 174.700 0.170 0.000 0.993 58 T CA -0.368 61.826 62.100 0.156 0.000 0.970 58 T CB 1.525 70.452 68.868 0.099 0.000 0.950 58 T HN 0.380 nan 8.240 nan 0.000 0.441 59 V N 3.702 123.739 119.914 0.206 0.000 2.588 59 V HA 0.454 4.574 4.120 0.000 0.000 0.304 59 V C 0.102 176.257 176.094 0.102 0.000 1.042 59 V CA -1.173 61.248 62.300 0.201 0.000 0.877 59 V CB 2.023 34.086 31.823 0.399 0.000 0.996 59 V HN 0.776 nan 8.190 nan 0.000 0.425 60 K N 3.700 124.145 120.400 0.076 0.000 2.278 60 K HA 0.393 4.713 4.320 0.000 0.000 0.289 60 K C -0.765 175.851 176.600 0.026 0.000 1.080 60 K CA 0.011 56.318 56.287 0.034 0.000 0.934 60 K CB 0.182 32.701 32.500 0.032 0.000 1.093 60 K HN 0.788 nan 8.250 nan 0.000 0.459 61 C N 3.929 123.217 119.300 -0.020 0.000 2.698 61 C HA 0.361 4.821 4.460 0.000 0.000 0.309 61 C C -1.212 173.738 174.990 -0.068 0.000 1.186 61 C CA -0.846 58.147 59.018 -0.041 0.000 1.474 61 C CB 1.541 29.222 27.740 -0.100 0.000 2.020 61 C HN 0.912 nan 8.230 nan 0.000 0.474 62 D N 3.181 123.555 120.400 -0.044 0.000 2.479 62 D HA 0.182 4.822 4.640 0.000 0.000 0.218 62 D C 1.408 177.677 176.300 -0.052 0.000 1.131 62 D CA -0.172 53.801 54.000 -0.045 0.000 0.916 62 D CB 1.196 41.980 40.800 -0.025 0.000 1.022 62 D HN 0.638 nan 8.370 nan 0.000 0.515 63 V N 2.174 122.041 119.914 -0.079 0.000 2.944 63 V HA -0.206 3.914 4.120 0.000 0.000 0.265 63 V C 1.729 177.800 176.094 -0.038 0.000 1.125 63 V CA 1.947 64.202 62.300 -0.075 0.000 1.145 63 V CB -1.169 30.599 31.823 -0.092 0.000 0.725 63 V HN 0.497 nan 8.190 nan 0.000 0.510 64 S N -1.249 114.431 115.700 -0.033 0.000 2.528 64 S HA 0.089 4.559 4.470 0.000 0.000 0.219 64 S C 0.978 175.574 174.600 -0.006 0.000 0.985 64 S CA -0.119 58.068 58.200 -0.022 0.000 0.914 64 S CB -0.312 62.871 63.200 -0.029 0.000 0.776 64 S HN 0.664 nan 8.310 nan 0.000 0.526 65 Q N 1.686 121.483 119.800 -0.005 0.000 2.331 65 Q HA 0.385 4.725 4.340 0.000 0.000 0.257 65 Q C -2.133 173.877 176.000 0.018 0.000 0.957 65 Q CA -2.416 53.390 55.803 0.006 0.000 0.923 65 Q CB 1.300 30.040 28.738 0.004 0.000 1.212 65 Q HN 0.124 nan 8.270 nan 0.000 0.443 66 P HA -0.227 nan 4.420 nan 0.000 0.216 66 P C 1.226 178.542 177.300 0.027 0.000 1.157 66 P CA 1.935 65.055 63.100 0.033 0.000 0.880 66 P CB 0.275 31.998 31.700 0.040 0.000 0.791 67 G N -0.401 108.414 108.800 0.025 0.000 2.459 67 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 67 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 67 G C 1.162 176.085 174.900 0.039 0.000 1.183 67 G CA 1.241 46.358 45.100 0.027 0.000 0.776 67 G HN 0.191 nan 8.290 nan 0.000 0.552 68 D N 0.116 120.540 120.400 0.039 0.000 2.097 68 D HA -0.092 4.548 4.640 0.000 0.000 0.195 68 D C 2.758 179.116 176.300 0.096 0.000 0.989 68 D CA 0.870 54.905 54.000 0.058 0.000 0.827 68 D CB -0.572 40.246 40.800 0.031 0.000 0.966 68 D HN 0.194 nan 8.370 nan 0.000 0.456 69 V N 0.663 120.619 119.914 0.069 0.000 2.332 69 V HA -0.253 3.867 4.120 0.000 0.000 0.248 69 V C 2.379 178.544 176.094 0.118 0.000 1.055 69 V CA 1.913 64.277 62.300 0.106 0.000 1.038 69 V CB -0.513 31.337 31.823 0.045 0.000 0.651 69 V HN 0.221 nan 8.190 nan 0.000 0.450 70 E N 0.345 120.574 120.200 0.049 0.000 2.051 70 E HA -0.212 4.138 4.350 0.000 0.000 0.192 70 E C 2.231 178.853 176.600 0.037 0.000 0.991 70 E CA 1.423 57.829 56.400 0.009 0.000 0.799 70 E CB -0.317 29.383 29.700 -0.001 0.000 0.748 70 E HN 0.553 nan 8.360 nan 0.000 0.449 71 A N 0.443 123.307 122.820 0.074 0.000 1.902 71 A HA -0.180 4.140 4.320 0.000 0.000 0.217 71 A C 2.064 179.722 177.584 0.124 0.000 1.181 71 A CA 1.405 53.491 52.037 0.080 0.000 0.623 71 A CB -0.965 18.087 19.000 0.086 0.000 0.818 71 A HN 0.536 nan 8.150 nan 0.000 0.443 72 F N 1.300 121.276 119.950 0.043 0.000 2.126 72 F HA -0.061 4.466 4.527 0.000 0.000 0.299 72 F C 2.271 178.151 175.800 0.135 0.000 1.096 72 F CA 1.510 59.566 58.000 0.094 0.000 1.255 72 F CB -0.719 38.348 39.000 0.112 0.000 0.997 72 F HN 0.195 nan 8.300 nan 0.000 0.479 73 G N 0.293 109.126 108.800 0.054 0.000 2.440 73 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 73 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 73 G C 1.751 176.602 174.900 -0.082 0.000 1.154 73 G CA 0.960 45.982 45.100 -0.130 0.000 0.767 73 G HN 0.370 nan 8.290 nan 0.000 0.552 74 K N -0.162 120.204 120.400 -0.056 0.000 2.057 74 K HA -0.078 4.242 4.320 0.000 0.000 0.206 74 K C 2.556 179.134 176.600 -0.036 0.000 1.050 74 K CA 1.207 57.475 56.287 -0.033 0.000 0.935 74 K CB -0.205 32.284 32.500 -0.018 0.000 0.715 74 K HN 0.357 nan 8.250 nan 0.000 0.439 75 Q N 0.905 120.671 119.800 -0.056 0.000 2.124 75 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 75 Q C 1.975 177.932 176.000 -0.072 0.000 0.977 75 Q CA 1.137 56.904 55.803 -0.059 0.000 0.850 75 Q CB 0.171 28.886 28.738 -0.040 0.000 0.901 75 Q HN 0.100 nan 8.270 nan 0.000 0.429 76 V N 0.612 120.447 119.914 -0.131 0.000 2.358 76 V HA -0.254 3.866 4.120 0.000 0.000 0.246 76 V C 2.160 178.321 176.094 0.111 0.000 1.047 76 V CA 1.488 63.782 62.300 -0.010 0.000 1.035 76 V CB -0.372 31.381 31.823 -0.118 0.000 0.658 76 V HN 0.404 nan 8.190 nan 0.000 0.452 77 I N 1.083 121.699 120.570 0.077 0.000 2.252 77 I HA -0.183 3.987 4.170 0.000 0.000 0.245 77 I C 2.381 178.518 176.117 0.033 0.000 1.102 77 I CA 1.876 63.224 61.300 0.079 0.000 1.385 77 I CB -0.438 37.598 38.000 0.061 0.000 1.064 77 I HN 0.468 nan 8.210 nan 0.000 0.414 78 S N -1.337 114.360 115.700 -0.005 0.000 2.603 78 S HA 0.026 4.496 4.470 0.000 0.000 0.220 78 S C 1.507 176.055 174.600 -0.087 0.000 0.967 78 S CA 0.595 58.774 58.200 -0.035 0.000 0.920 78 S CB -0.093 63.086 63.200 -0.034 0.000 0.773 78 S HN 0.321 nan 8.310 nan 0.000 0.529 79 T N 0.429 114.906 114.554 -0.127 0.000 3.071 79 T HA 0.377 4.727 4.350 0.000 0.000 0.239 79 T C 0.664 175.047 174.700 -0.528 0.000 0.997 79 T CA 0.320 62.207 62.100 -0.354 0.000 1.134 79 T CB -0.143 68.444 68.868 -0.468 0.000 0.928 79 T HN 0.474 nan 8.240 nan 0.000 0.453 80 F N 0.231 120.167 119.950 -0.024 0.000 2.712 80 F HA 0.472 4.999 4.527 0.000 0.000 0.297 80 F C 2.007 177.800 175.800 -0.012 0.000 1.114 80 F CA 0.294 58.283 58.000 -0.020 0.000 1.305 80 F CB 0.538 39.521 39.000 -0.027 0.000 1.086 80 F HN 0.371 nan 8.300 nan 0.000 0.599 81 G N 0.816 109.705 108.800 0.149 0.000 3.349 81 G HA2 -0.207 3.753 3.960 0.000 0.000 0.202 81 G HA3 -0.207 3.753 3.960 0.000 0.000 0.202 81 G C 0.243 175.208 174.900 0.107 0.000 1.588 81 G CA -0.061 45.096 45.100 0.096 0.000 1.198 81 G HN 0.343 nan 8.290 nan 0.000 0.588 82 R N -0.456 120.112 120.500 0.113 0.000 2.643 82 R HA 0.547 4.887 4.340 0.000 0.000 0.269 82 R C -1.019 175.322 176.300 0.067 0.000 1.037 82 R CA -0.062 56.103 56.100 0.109 0.000 0.894 82 R CB 1.351 31.706 30.300 0.093 0.000 1.238 82 R HN 0.831 nan 8.270 nan 0.000 0.459 83 C N 3.605 122.940 119.300 0.057 0.000 2.347 83 C HA 0.403 4.863 4.460 0.000 0.000 0.353 83 C C 0.625 175.618 174.990 0.006 0.000 1.273 83 C CA -0.317 58.648 59.018 -0.088 0.000 1.861 83 C CB 0.147 27.627 27.740 -0.433 0.000 2.420 83 C HN 0.888 nan 8.230 nan 0.000 0.542 84 D N 3.399 123.812 120.400 0.022 0.000 2.379 84 D HA 0.194 4.834 4.640 0.000 0.000 0.218 84 D C 0.049 176.428 176.300 0.133 0.000 1.006 84 D CA 0.970 55.068 54.000 0.164 0.000 0.893 84 D CB 0.403 41.337 40.800 0.223 0.000 1.019 84 D HN 0.579 nan 8.370 nan 0.000 0.503 85 I N 1.676 122.266 120.570 0.033 0.000 2.447 85 I HA 0.214 4.384 4.170 0.000 0.000 0.287 85 I C -1.217 174.893 176.117 -0.011 0.000 1.023 85 I CA -0.957 60.350 61.300 0.013 0.000 1.083 85 I CB 2.694 40.699 38.000 0.008 0.000 1.245 85 I HN -0.207 nan 8.210 nan 0.000 0.434 86 L N 8.520 129.744 121.223 0.002 0.000 2.305 86 L HA 0.622 4.962 4.340 0.000 0.000 0.284 86 L C -1.018 175.891 176.870 0.065 0.000 1.013 86 L CA -0.413 54.436 54.840 0.014 0.000 0.819 86 L CB 1.656 43.743 42.059 0.047 0.000 1.227 86 L HN 0.328 nan 8.230 nan 0.000 0.417 87 V N 5.436 125.392 119.914 0.069 0.000 2.334 87 V HA 0.447 4.567 4.120 0.000 0.000 0.281 87 V C -0.224 175.891 176.094 0.036 0.000 1.016 87 V CA -0.684 61.652 62.300 0.060 0.000 0.832 87 V CB 1.150 32.994 31.823 0.034 0.000 0.999 87 V HN 0.715 nan 8.190 nan 0.000 0.439 88 N N 4.033 122.761 118.700 0.047 0.000 2.521 88 N HA 0.142 4.882 4.740 0.000 0.000 0.236 88 N C 0.636 176.153 175.510 0.012 0.000 1.067 88 N CA 0.081 53.153 53.050 0.037 0.000 0.939 88 N CB 0.946 39.474 38.487 0.069 0.000 1.201 88 N HN 0.763 nan 8.380 nan 0.000 0.511 89 N N 0.981 119.677 118.700 -0.006 0.000 2.227 89 N HA 0.086 4.826 4.740 0.000 0.000 0.196 89 N C -0.010 175.497 175.510 -0.005 0.000 1.142 89 N CA -0.292 52.752 53.050 -0.009 0.000 0.887 89 N CB 0.468 38.940 38.487 -0.024 0.000 1.022 89 N HN 0.395 nan 8.380 nan 0.000 0.500 90 A N -0.025 122.783 122.820 -0.019 0.000 2.511 90 A HA 0.578 4.898 4.320 0.000 0.000 0.242 90 A C 0.547 178.126 177.584 -0.009 0.000 1.069 90 A CA 0.618 52.641 52.037 -0.023 0.000 0.763 90 A CB -0.280 18.692 19.000 -0.047 0.000 1.001 90 A HN 0.399 nan 8.150 nan 0.000 0.498 91 G N 0.707 109.510 108.800 0.006 0.000 2.429 91 G HA2 0.518 4.478 3.960 0.000 0.000 0.300 91 G HA3 0.518 4.478 3.960 0.000 0.000 0.300 91 G C -0.825 174.089 174.900 0.022 0.000 1.598 91 G CA -0.195 44.925 45.100 0.034 0.000 0.863 91 G HN 1.474 nan 8.290 nan 0.000 0.614 92 I N -1.056 119.501 120.570 -0.022 0.000 2.910 92 I HA 0.904 5.074 4.170 0.000 0.000 0.310 92 I C -0.523 175.485 176.117 -0.182 0.000 1.043 92 I CA -1.632 59.538 61.300 -0.217 0.000 1.053 92 I CB 2.402 40.301 38.000 -0.169 0.000 1.242 92 I HN 0.685 nan 8.210 nan 0.000 0.452 93 Y N 0.827 120.981 120.300 -0.243 0.000 2.640 93 Y HA 0.549 5.099 4.550 0.000 0.000 0.295 93 Y C -2.990 172.869 175.900 -0.068 0.000 1.023 93 Y CA -2.237 55.550 58.100 -0.522 0.000 1.163 93 Y CB -0.972 36.677 38.460 -1.351 0.000 1.145 93 Y HN 0.375 nan 8.280 nan 0.000 0.609 94 P HA 0.158 nan 4.420 nan 0.000 0.274 94 P C -0.524 176.948 177.300 0.288 0.000 1.231 94 P CA -0.281 62.911 63.100 0.155 0.000 0.790 94 P CB 2.380 34.137 31.700 0.094 0.000 0.951 95 L N 3.528 124.802 121.223 0.084 0.000 2.281 95 L HA 0.362 4.702 4.340 0.000 0.000 0.285 95 L C -0.182 176.683 176.870 -0.010 0.000 1.074 95 L CA 0.070 54.832 54.840 -0.129 0.000 0.817 95 L CB -0.383 41.568 42.059 -0.179 0.000 1.168 95 L HN 0.243 nan 8.230 nan 0.000 0.434 96 I N 6.171 126.774 120.570 0.055 0.000 2.586 96 I HA 0.337 4.507 4.170 0.000 0.000 0.288 96 I C -2.429 173.720 176.117 0.053 0.000 1.147 96 I CA -1.805 59.503 61.300 0.014 0.000 1.047 96 I CB 2.005 39.928 38.000 -0.127 0.000 1.244 96 I HN 0.421 nan 8.210 nan 0.000 0.429 97 P HA 0.071 nan 4.420 nan 0.000 0.271 97 P C 0.467 177.833 177.300 0.111 0.000 1.216 97 P CA -0.147 62.998 63.100 0.074 0.000 0.771 97 P CB 0.552 32.273 31.700 0.035 0.000 0.864 98 F N 4.166 124.141 119.950 0.043 0.000 2.120 98 F HA -0.257 4.270 4.527 0.000 0.000 0.300 98 F C 1.803 177.609 175.800 0.011 0.000 1.095 98 F CA 2.170 60.196 58.000 0.042 0.000 1.249 98 F CB -0.369 38.660 39.000 0.047 0.000 0.995 98 F HN 0.360 nan 8.300 nan 0.000 0.480 99 D N -0.545 119.818 120.400 -0.061 0.000 2.310 99 D HA -0.192 4.448 4.640 0.000 0.000 0.212 99 D C 1.504 177.701 176.300 -0.172 0.000 0.965 99 D CA 1.354 55.261 54.000 -0.156 0.000 0.879 99 D CB -0.578 40.209 40.800 -0.021 0.000 0.921 99 D HN 0.531 nan 8.370 nan 0.000 0.510 100 E N -0.561 119.562 120.200 -0.129 0.000 2.340 100 E HA 0.082 4.432 4.350 0.000 0.000 0.198 100 E C 0.418 176.942 176.600 -0.127 0.000 0.961 100 E CA -0.572 55.766 56.400 -0.104 0.000 0.905 100 E CB 0.349 30.014 29.700 -0.059 0.000 0.884 100 E HN 0.067 nan 8.360 nan 0.000 0.491 101 L N 3.094 124.222 121.223 -0.157 0.000 2.660 101 L HA -0.015 4.325 4.340 0.000 0.000 0.272 101 L C 0.227 177.019 176.870 -0.130 0.000 1.194 101 L CA 0.677 55.437 54.840 -0.134 0.000 0.945 101 L CB -0.005 42.006 42.059 -0.080 0.000 1.212 101 L HN -0.013 nan 8.230 nan 0.000 0.490 102 T N 1.626 116.154 114.554 -0.043 0.000 2.934 102 T HA 0.227 4.577 4.350 0.000 0.000 0.283 102 T C 0.953 175.730 174.700 0.128 0.000 1.005 102 T CA -0.439 61.668 62.100 0.012 0.000 1.041 102 T CB 0.647 69.528 68.868 0.021 0.000 1.042 102 T HN 0.449 nan 8.240 nan 0.000 0.505 103 F N 1.471 121.416 119.950 -0.009 0.000 2.161 103 F HA -0.020 4.507 4.527 0.000 0.000 0.300 103 F C 1.991 177.896 175.800 0.173 0.000 1.089 103 F CA 1.600 59.639 58.000 0.065 0.000 1.282 103 F CB -0.596 38.408 39.000 0.006 0.000 1.010 103 F HN 0.695 nan 8.300 nan 0.000 0.485 104 E N 0.172 120.395 120.200 0.038 0.000 2.077 104 E HA -0.218 4.132 4.350 0.000 0.000 0.193 104 E C 2.216 178.797 176.600 -0.033 0.000 0.989 104 E CA 1.701 58.062 56.400 -0.065 0.000 0.800 104 E CB -0.403 29.299 29.700 0.004 0.000 0.746 104 E HN 0.572 nan 8.360 nan 0.000 0.452 105 Q N -0.585 119.236 119.800 0.034 0.000 2.083 105 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 105 Q C 1.956 178.035 176.000 0.131 0.000 0.969 105 Q CA 1.083 56.913 55.803 0.045 0.000 0.838 105 Q CB -0.364 28.376 28.738 0.004 0.000 0.900 105 Q HN 0.471 nan 8.270 nan 0.000 0.436 106 W N 2.246 123.542 121.300 -0.006 0.000 2.317 106 W HA -0.279 4.381 4.660 0.000 0.000 0.318 106 W C 1.714 178.333 176.519 0.166 0.000 1.227 106 W CA 1.705 59.131 57.345 0.135 0.000 1.269 106 W CB -0.145 29.401 29.460 0.145 0.000 1.155 106 W HN 0.021 nan 8.180 nan 0.000 0.484 107 K N 1.049 121.441 120.400 -0.014 0.000 2.057 107 K HA -0.218 4.102 4.320 0.000 0.000 0.207 107 K C 2.250 178.796 176.600 -0.090 0.000 1.049 107 K CA 2.183 58.343 56.287 -0.213 0.000 0.931 107 K CB -0.737 31.491 32.500 -0.454 0.000 0.714 107 K HN 0.111 nan 8.250 nan 0.000 0.440 108 K N -0.705 119.661 120.400 -0.056 0.000 2.148 108 K HA -0.083 4.237 4.320 0.000 0.000 0.204 108 K C 1.459 178.049 176.600 -0.015 0.000 1.050 108 K CA 1.688 57.955 56.287 -0.032 0.000 0.942 108 K CB -0.033 32.453 32.500 -0.023 0.000 0.724 108 K HN 0.138 nan 8.250 nan 0.000 0.446 109 T N 0.266 114.825 114.554 0.009 0.000 2.867 109 T HA -0.070 4.280 4.350 0.000 0.000 0.268 109 T C 1.313 175.910 174.700 -0.173 0.000 1.057 109 T CA 1.063 63.146 62.100 -0.028 0.000 1.136 109 T CB -0.220 68.691 68.868 0.072 0.000 0.874 109 T HN 0.142 nan 8.240 nan 0.000 0.466 110 F N 1.649 121.442 119.950 -0.261 0.000 2.206 110 F HA 0.056 4.583 4.527 0.000 0.000 0.298 110 F C 2.411 178.094 175.800 -0.196 0.000 1.090 110 F CA 0.723 58.553 58.000 -0.283 0.000 1.323 110 F CB -0.295 38.471 39.000 -0.389 0.000 1.028 110 F HN 0.215 nan 8.300 nan 0.000 0.492 111 E N 0.241 120.445 120.200 0.007 0.000 2.077 111 E HA -0.193 4.157 4.350 0.000 0.000 0.193 111 E C 2.256 178.829 176.600 -0.046 0.000 0.989 111 E CA 1.494 57.879 56.400 -0.025 0.000 0.800 111 E CB -0.228 29.454 29.700 -0.030 0.000 0.746 111 E HN 0.428 nan 8.360 nan 0.000 0.452 112 I N 1.230 121.765 120.570 -0.057 0.000 2.333 112 I HA -0.162 4.008 4.170 0.000 0.000 0.246 112 I C 1.644 177.712 176.117 -0.081 0.000 1.106 112 I CA 0.669 61.932 61.300 -0.062 0.000 1.411 112 I CB -0.120 37.847 38.000 -0.055 0.000 1.082 112 I HN 0.019 nan 8.210 nan 0.000 0.420 113 N N -0.100 118.528 118.700 -0.120 0.000 2.376 113 N HA -0.022 4.718 4.740 0.000 0.000 0.177 113 N C 1.470 176.865 175.510 -0.192 0.000 1.024 113 N CA 0.893 53.851 53.050 -0.153 0.000 0.893 113 N CB 0.389 38.749 38.487 -0.211 0.000 0.980 113 N HN 0.178 nan 8.380 nan 0.000 0.439 114 V N -0.215 119.583 119.914 -0.193 0.000 2.996 114 V HA 0.083 4.203 4.120 0.000 0.000 0.235 114 V C 1.154 177.134 176.094 -0.189 0.000 1.205 114 V CA 0.440 62.616 62.300 -0.207 0.000 1.225 114 V CB -0.033 31.696 31.823 -0.157 0.000 0.995 114 V HN -0.020 nan 8.190 nan 0.000 0.484 115 D N 1.674 122.012 120.400 -0.104 0.000 2.178 115 D HA -0.136 4.504 4.640 0.000 0.000 0.201 115 D C 2.380 178.676 176.300 -0.006 0.000 0.980 115 D CA 1.840 55.810 54.000 -0.049 0.000 0.842 115 D CB -0.184 40.600 40.800 -0.025 0.000 0.948 115 D HN 0.568 nan 8.370 nan 0.000 0.472 116 S N 0.317 115.990 115.700 -0.045 0.000 2.359 116 S HA -0.141 4.329 4.470 0.000 0.000 0.224 116 S C 2.308 176.892 174.600 -0.026 0.000 1.035 116 S CA 1.490 59.671 58.200 -0.031 0.000 1.018 116 S CB -1.142 62.028 63.200 -0.049 0.000 0.876 116 S HN 0.268 nan 8.310 nan 0.000 0.448 117 G N 0.690 109.436 108.800 -0.091 0.000 2.418 117 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 117 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 117 G C 1.199 176.059 174.900 -0.067 0.000 1.158 117 G CA 0.830 45.880 45.100 -0.084 0.000 0.771 117 G HN 0.521 nan 8.290 nan 0.000 0.545 118 F N 0.876 120.597 119.950 -0.381 0.000 2.051 118 F HA -0.018 4.509 4.527 0.000 0.000 0.296 118 F C 2.381 178.181 175.800 -0.001 0.000 1.122 118 F CA 0.969 58.856 58.000 -0.188 0.000 1.201 118 F CB -0.346 38.513 39.000 -0.236 0.000 0.978 118 F HN 0.018 nan 8.300 nan 0.000 0.472 119 L N -0.051 121.201 121.223 0.048 0.000 2.043 119 L HA -0.267 4.073 4.340 0.000 0.000 0.212 119 L C 2.452 179.269 176.870 -0.088 0.000 1.075 119 L CA 1.896 56.711 54.840 -0.041 0.000 0.752 119 L CB -1.372 40.723 42.059 0.059 0.000 0.891 119 L HN 0.303 nan 8.230 nan 0.000 0.432 120 M N -1.200 118.405 119.600 0.008 0.000 2.175 120 M HA -0.083 4.397 4.480 0.000 0.000 0.264 120 M C 2.176 178.557 176.300 0.135 0.000 1.063 120 M CA 1.714 57.085 55.300 0.118 0.000 1.119 120 M CB -0.510 32.199 32.600 0.181 0.000 1.377 120 M HN 0.217 nan 8.290 nan 0.000 0.415 121 A N -0.543 122.321 122.820 0.074 0.000 1.929 121 A HA -0.118 4.202 4.320 0.000 0.000 0.216 121 A C 2.101 179.643 177.584 -0.070 0.000 1.176 121 A CA 1.272 53.354 52.037 0.075 0.000 0.628 121 A CB -0.462 18.636 19.000 0.163 0.000 0.816 121 A HN 0.319 nan 8.150 nan 0.000 0.444 122 K N 0.122 120.371 120.400 -0.251 0.000 2.063 122 K HA -0.084 4.236 4.320 0.000 0.000 0.208 122 K C 2.166 178.640 176.600 -0.211 0.000 1.048 122 K CA 1.424 57.538 56.287 -0.288 0.000 0.928 122 K CB -0.718 31.526 32.500 -0.427 0.000 0.713 122 K HN 0.459 nan 8.250 nan 0.000 0.442 123 A N -0.224 122.434 122.820 -0.270 0.000 1.968 123 A HA -0.039 4.281 4.320 0.000 0.000 0.217 123 A C 1.580 178.830 177.584 -0.557 0.000 1.169 123 A CA 1.052 52.815 52.037 -0.458 0.000 0.638 123 A CB -0.264 18.337 19.000 -0.665 0.000 0.812 123 A HN 0.206 nan 8.150 nan 0.000 0.446 124 F N -2.057 117.899 119.950 0.009 0.000 2.727 124 F HA 0.167 4.694 4.527 0.000 0.000 0.302 124 F C 1.971 177.772 175.800 0.002 0.000 1.107 124 F CA -0.127 57.884 58.000 0.018 0.000 1.277 124 F CB -0.019 39.008 39.000 0.044 0.000 1.079 124 F HN -0.035 nan 8.300 nan 0.000 0.594 125 V N 1.545 121.527 119.914 0.114 0.000 2.407 125 V HA -0.178 3.942 4.120 0.000 0.000 0.248 125 V C -0.394 175.723 176.094 0.038 0.000 1.055 125 V CA 1.935 64.268 62.300 0.054 0.000 1.049 125 V CB -1.436 30.388 31.823 0.001 0.000 0.662 125 V HN 0.137 nan 8.190 nan 0.000 0.455 126 P HA -0.153 nan 4.420 nan 0.000 0.216 126 P C 1.701 179.026 177.300 0.041 0.000 1.153 126 P CA 1.951 65.061 63.100 0.017 0.000 0.858 126 P CB -0.294 31.403 31.700 -0.005 0.000 0.789 127 G N -1.183 107.660 108.800 0.072 0.000 2.408 127 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 127 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 127 G C 1.466 176.421 174.900 0.092 0.000 1.150 127 G CA 0.677 45.831 45.100 0.089 0.000 0.776 127 G HN 0.201 nan 8.290 nan 0.000 0.542 128 M N -0.046 119.611 119.600 0.096 0.000 2.159 128 M HA 0.017 4.497 4.480 0.000 0.000 0.263 128 M C 2.486 178.823 176.300 0.062 0.000 1.063 128 M CA 1.365 56.716 55.300 0.086 0.000 1.110 128 M CB -0.146 32.482 32.600 0.046 0.000 1.374 128 M HN 0.180 nan 8.290 nan 0.000 0.411 129 K N 0.437 120.860 120.400 0.039 0.000 2.031 129 K HA -0.098 4.222 4.320 0.000 0.000 0.205 129 K C 1.991 178.614 176.600 0.037 0.000 1.049 129 K CA 1.139 57.441 56.287 0.025 0.000 0.939 129 K CB 0.065 32.572 32.500 0.010 0.000 0.717 129 K HN 0.237 nan 8.250 nan 0.000 0.438 130 R N 0.173 120.698 120.500 0.041 0.000 2.193 130 R HA -0.106 4.234 4.340 0.000 0.000 0.229 130 R C 1.490 177.820 176.300 0.049 0.000 1.110 130 R CA 1.285 57.409 56.100 0.039 0.000 0.988 130 R CB -0.263 30.059 30.300 0.036 0.000 0.871 130 R HN 0.218 nan 8.270 nan 0.000 0.458 131 N N -0.439 118.302 118.700 0.069 0.000 2.236 131 N HA 0.024 4.764 4.740 0.000 0.000 0.196 131 N C 0.401 175.980 175.510 0.115 0.000 1.114 131 N CA 0.648 53.748 53.050 0.084 0.000 0.859 131 N CB 0.743 39.289 38.487 0.098 0.000 0.982 131 N HN 0.253 nan 8.380 nan 0.000 0.493 132 G N -0.221 108.641 108.800 0.103 0.000 2.225 132 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 132 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 132 G C -0.488 174.536 174.900 0.206 0.000 1.024 132 G CA 0.618 45.787 45.100 0.114 0.000 0.784 132 G HN 0.411 nan 8.290 nan 0.000 0.507 133 W N -1.309 119.984 121.300 -0.012 0.000 3.707 133 W HA 0.521 5.181 4.660 0.000 0.000 0.294 133 W C -0.009 176.495 176.519 -0.025 0.000 1.248 133 W CA 0.361 57.694 57.345 -0.021 0.000 1.217 133 W CB 1.100 30.544 29.460 -0.026 0.000 1.306 133 W HN 0.889 nan 8.180 nan 0.000 0.532 134 G N 3.592 111.941 108.800 -0.753 0.000 2.547 134 G HA2 0.672 4.632 3.960 0.000 0.000 0.291 134 G HA3 0.672 4.632 3.960 0.000 0.000 0.291 134 G C -2.169 172.248 174.900 -0.805 0.000 1.471 134 G CA -1.145 43.616 45.100 -0.565 0.000 0.798 134 G HN 0.267 nan 8.290 nan 0.000 0.504 135 R N -0.114 120.116 120.500 -0.450 0.000 2.574 135 R HA 0.549 4.889 4.340 0.000 0.000 0.288 135 R C -1.242 174.971 176.300 -0.145 0.000 1.004 135 R CA -0.685 55.216 56.100 -0.332 0.000 0.895 135 R CB 1.977 32.106 30.300 -0.285 0.000 1.191 135 R HN 0.510 nan 8.270 nan 0.000 0.444 136 I N 4.705 125.203 120.570 -0.119 0.000 2.439 136 I HA 0.453 4.623 4.170 0.000 0.000 0.285 136 I C -0.248 175.854 176.117 -0.026 0.000 1.021 136 I CA -0.597 60.676 61.300 -0.044 0.000 1.091 136 I CB 1.839 39.809 38.000 -0.051 0.000 1.242 136 I HN 0.375 nan 8.210 nan 0.000 0.439 137 I N 6.207 126.791 120.570 0.024 0.000 2.389 137 I HA 0.347 4.517 4.170 0.000 0.000 0.288 137 I C -0.546 175.599 176.117 0.047 0.000 0.999 137 I CA -0.609 60.713 61.300 0.036 0.000 1.129 137 I CB 1.393 39.437 38.000 0.073 0.000 1.288 137 I HN 0.491 nan 8.210 nan 0.000 0.444 138 N N 6.823 125.548 118.700 0.042 0.000 2.400 138 N HA 0.408 5.149 4.740 0.000 0.000 0.288 138 N C -0.952 174.568 175.510 0.016 0.000 1.024 138 N CA -0.635 52.444 53.050 0.048 0.000 0.894 138 N CB 2.544 41.080 38.487 0.082 0.000 1.173 138 N HN 0.320 nan 8.380 nan 0.000 0.487 139 L N 1.562 122.787 121.223 0.003 0.000 2.265 139 L HA 0.351 4.691 4.340 0.000 0.000 0.288 139 L C 1.095 177.936 176.870 -0.050 0.000 1.058 139 L CA 0.332 55.164 54.840 -0.013 0.000 0.809 139 L CB 0.817 42.873 42.059 -0.006 0.000 1.179 139 L HN 0.585 nan 8.230 nan 0.000 0.429 140 T N 2.059 116.571 114.554 -0.069 0.000 2.644 140 T HA 0.588 4.938 4.350 0.000 0.000 0.253 140 T C -0.652 173.970 174.700 -0.129 0.000 0.910 140 T CA -0.312 61.697 62.100 -0.152 0.000 1.066 140 T CB 1.791 70.532 68.868 -0.211 0.000 1.484 140 T HN 0.550 nan 8.240 nan 0.000 0.560 141 S N -0.735 114.852 115.700 -0.188 0.000 2.546 141 S HA 0.449 4.919 4.470 0.000 0.000 0.274 141 S C 1.021 175.615 174.600 -0.010 0.000 1.121 141 S CA 0.154 58.289 58.200 -0.107 0.000 0.887 141 S CB 1.333 64.423 63.200 -0.183 0.000 1.094 141 S HN 0.943 nan 8.310 nan 0.000 0.474 142 T N 0.116 114.738 114.554 0.113 0.000 3.072 142 T HA -0.060 4.290 4.350 0.000 0.000 0.266 142 T C 1.783 176.617 174.700 0.224 0.000 1.127 142 T CA 1.513 63.795 62.100 0.303 0.000 1.107 142 T CB -1.131 67.866 68.868 0.215 0.000 0.910 142 T HN 0.807 nan 8.240 nan 0.000 0.513 143 T N -1.242 113.349 114.554 0.062 0.000 2.977 143 T HA -0.159 4.191 4.350 0.000 0.000 0.271 143 T C 1.564 176.252 174.700 -0.020 0.000 1.105 143 T CA 0.736 62.853 62.100 0.029 0.000 1.116 143 T CB -0.928 67.927 68.868 -0.021 0.000 0.878 143 T HN 0.458 nan 8.240 nan 0.000 0.509 144 Y N 0.948 121.072 120.300 -0.293 0.000 2.207 144 Y HA -0.045 4.505 4.550 0.000 0.000 0.287 144 Y C 1.455 177.058 175.900 -0.495 0.000 1.156 144 Y CA 0.648 58.415 58.100 -0.555 0.000 1.182 144 Y CB -0.361 37.483 38.460 -1.027 0.000 0.979 144 Y HN 0.333 nan 8.280 nan 0.000 0.521 145 W N 0.574 121.802 121.300 -0.119 0.000 3.239 145 W HA 0.340 5.000 4.660 0.000 0.000 0.368 145 W C -0.828 175.638 176.519 -0.089 0.000 1.154 145 W CA -0.183 57.058 57.345 -0.173 0.000 1.860 145 W CB -0.158 29.245 29.460 -0.096 0.000 1.094 145 W HN -0.094 nan 8.180 nan 0.000 0.643 146 L N 0.759 122.047 121.223 0.109 0.000 2.341 146 L HA 0.447 4.787 4.340 0.000 0.000 0.267 146 L C 0.432 177.337 176.870 0.058 0.000 1.009 146 L CA -0.922 53.973 54.840 0.092 0.000 0.819 146 L CB 2.218 44.341 42.059 0.106 0.000 1.323 146 L HN -0.397 nan 8.230 nan 0.000 0.425 147 K N 3.448 123.884 120.400 0.060 0.000 2.284 147 K HA 0.524 4.844 4.320 0.000 0.000 0.287 147 K C -1.359 175.290 176.600 0.080 0.000 1.081 147 K CA -0.108 56.212 56.287 0.056 0.000 0.910 147 K CB 0.685 33.211 32.500 0.044 0.000 1.088 147 K HN 0.576 nan 8.250 nan 0.000 0.478 148 I N 3.192 123.825 120.570 0.105 0.000 2.710 148 I HA 0.160 4.330 4.170 0.000 0.000 0.290 148 I C -0.858 175.355 176.117 0.159 0.000 1.318 148 I CA -0.499 60.888 61.300 0.145 0.000 1.045 148 I CB 1.901 40.030 38.000 0.215 0.000 1.307 148 I HN 0.664 nan 8.210 nan 0.000 0.424 149 E N 5.153 125.419 120.200 0.110 0.000 2.322 149 E HA 0.585 4.935 4.350 0.000 0.000 0.257 149 E C 0.548 177.171 176.600 0.038 0.000 1.155 149 E CA 0.192 56.643 56.400 0.086 0.000 0.936 149 E CB 0.860 30.592 29.700 0.053 0.000 1.130 149 E HN 0.838 nan 8.360 nan 0.000 0.465 150 A N 0.744 123.601 122.820 0.061 0.000 2.832 150 A HA -0.245 4.075 4.320 0.000 0.000 0.280 150 A C -0.133 177.466 177.584 0.024 0.000 1.464 150 A CA 1.407 53.457 52.037 0.022 0.000 0.804 150 A CB -2.382 16.550 19.000 -0.114 0.000 1.020 150 A HN 0.677 nan 8.150 nan 0.000 0.563 151 Y N -1.232 119.230 120.300 0.270 0.000 2.777 151 Y HA 0.087 4.637 4.550 0.000 0.000 0.248 151 Y C 2.060 178.093 175.900 0.220 0.000 1.127 151 Y CA 0.338 58.564 58.100 0.209 0.000 1.149 151 Y CB 0.463 39.022 38.460 0.165 0.000 1.230 151 Y HN 0.707 nan 8.280 nan 0.000 0.586 152 T N -3.366 111.500 114.554 0.520 0.000 2.803 152 T HA -0.280 4.070 4.350 0.000 0.000 0.269 152 T C 1.429 176.475 174.700 0.577 0.000 1.052 152 T CA 2.222 64.595 62.100 0.455 0.000 1.136 152 T CB -0.498 68.616 68.868 0.411 0.000 0.864 152 T HN 0.701 nan 8.240 nan 0.000 0.467 153 H N -1.591 117.788 119.070 0.515 0.000 2.372 153 H HA 0.129 4.685 4.556 0.000 0.000 0.301 153 H C 2.329 177.715 175.328 0.097 0.000 1.065 153 H CA 0.722 57.017 56.048 0.412 0.000 1.364 153 H CB -0.817 29.205 29.762 0.433 0.000 1.406 153 H HN 0.435 nan 8.280 nan 0.000 0.521 154 Y N 1.715 121.679 120.300 -0.560 0.000 2.114 154 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 154 Y C 2.287 177.991 175.900 -0.327 0.000 1.143 154 Y CA 1.592 59.406 58.100 -0.478 0.000 1.135 154 Y CB -0.071 38.062 38.460 -0.545 0.000 0.980 154 Y HN 0.119 nan 8.280 nan 0.000 0.499 155 I N -0.354 120.029 120.570 -0.311 0.000 2.361 155 I HA -0.323 3.847 4.170 0.000 0.000 0.251 155 I C 2.314 178.297 176.117 -0.222 0.000 1.133 155 I CA 1.377 62.486 61.300 -0.318 0.000 1.413 155 I CB -0.409 37.544 38.000 -0.078 0.000 1.073 155 I HN 0.210 nan 8.210 nan 0.000 0.424 156 S N 0.086 115.717 115.700 -0.115 0.000 2.402 156 S HA -0.151 4.319 4.470 0.000 0.000 0.229 156 S C 2.137 176.566 174.600 -0.285 0.000 1.021 156 S CA 1.867 60.046 58.200 -0.034 0.000 0.974 156 S CB -0.362 62.988 63.200 0.249 0.000 0.800 156 S HN 0.651 nan 8.310 nan 0.000 0.484 157 T N 0.177 114.361 114.554 -0.617 0.000 2.896 157 T HA 0.088 4.438 4.350 0.000 0.000 0.263 157 T C 1.705 176.098 174.700 -0.511 0.000 1.050 157 T CA 0.597 62.248 62.100 -0.749 0.000 1.140 157 T CB -0.134 68.205 68.868 -0.882 0.000 0.877 157 T HN 0.056 nan 8.240 nan 0.000 0.457 158 K N 1.711 121.766 120.400 -0.574 0.000 2.097 158 K HA 0.232 4.552 4.320 0.000 0.000 0.205 158 K C 2.650 178.930 176.600 -0.533 0.000 1.050 158 K CA 1.320 57.270 56.287 -0.562 0.000 0.938 158 K CB -0.937 31.134 32.500 -0.714 0.000 0.718 158 K HN 0.535 nan 8.250 nan 0.000 0.442 159 A N 1.295 123.827 122.820 -0.480 0.000 1.930 159 A HA -0.021 4.299 4.320 0.000 0.000 0.217 159 A C 2.391 179.778 177.584 -0.328 0.000 1.175 159 A CA 1.784 53.491 52.037 -0.550 0.000 0.627 159 A CB -0.494 18.426 19.000 -0.133 0.000 0.815 159 A HN 0.270 nan 8.150 nan 0.000 0.443 160 A N 0.460 123.155 122.820 -0.209 0.000 1.933 160 A HA -0.227 4.093 4.320 0.000 0.000 0.218 160 A C 1.865 179.397 177.584 -0.087 0.000 1.175 160 A CA 1.715 53.693 52.037 -0.097 0.000 0.628 160 A CB -0.914 18.050 19.000 -0.060 0.000 0.814 160 A HN 0.724 nan 8.150 nan 0.000 0.444 161 N N -0.208 118.391 118.700 -0.169 0.000 2.104 161 N HA -0.150 4.590 4.740 0.000 0.000 0.190 161 N C 1.620 177.105 175.510 -0.041 0.000 1.024 161 N CA 1.596 54.595 53.050 -0.086 0.000 0.853 161 N CB -0.339 38.050 38.487 -0.163 0.000 1.008 161 N HN 0.527 nan 8.380 nan 0.000 0.424 162 I N 0.552 121.006 120.570 -0.193 0.000 2.252 162 I HA -0.145 4.025 4.170 0.000 0.000 0.245 162 I C 2.601 178.669 176.117 -0.082 0.000 1.102 162 I CA 1.015 62.204 61.300 -0.186 0.000 1.385 162 I CB -0.669 37.091 38.000 -0.400 0.000 1.064 162 I HN 0.224 nan 8.210 nan 0.000 0.414 163 G N 0.717 109.479 108.800 -0.063 0.000 2.422 163 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 163 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 163 G C 1.600 176.544 174.900 0.073 0.000 1.146 163 G CA 0.445 45.549 45.100 0.008 0.000 0.769 163 G HN 0.307 nan 8.290 nan 0.000 0.547 164 F N 2.201 122.122 119.950 -0.048 0.000 2.134 164 F HA -0.051 4.476 4.527 0.000 0.000 0.299 164 F C 2.802 178.591 175.800 -0.017 0.000 1.097 164 F CA 1.952 59.944 58.000 -0.013 0.000 1.264 164 F CB -0.615 38.383 39.000 -0.004 0.000 1.001 164 F HN 0.102 nan 8.300 nan 0.000 0.479 165 T N 0.941 115.463 114.554 -0.054 0.000 2.652 165 T HA -0.209 4.141 4.350 0.000 0.000 0.267 165 T C 2.076 176.680 174.700 -0.160 0.000 1.039 165 T CA 1.936 63.948 62.100 -0.145 0.000 1.153 165 T CB -0.289 68.547 68.868 -0.053 0.000 0.863 165 T HN 0.253 nan 8.240 nan 0.000 0.428 166 R N 0.946 121.391 120.500 -0.092 0.000 2.081 166 R HA 0.011 4.351 4.340 0.000 0.000 0.235 166 R C 2.794 179.040 176.300 -0.090 0.000 1.131 166 R CA 1.364 57.420 56.100 -0.073 0.000 0.960 166 R CB -0.472 29.810 30.300 -0.030 0.000 0.856 166 R HN 0.370 nan 8.270 nan 0.000 0.436 167 A N 1.016 123.780 122.820 -0.093 0.000 1.897 167 A HA -0.106 4.214 4.320 0.000 0.000 0.215 167 A C 2.063 179.566 177.584 -0.136 0.000 1.181 167 A CA 0.827 52.815 52.037 -0.082 0.000 0.620 167 A CB -0.384 18.600 19.000 -0.027 0.000 0.821 167 A HN 0.198 nan 8.150 nan 0.000 0.443 168 L N -0.223 120.842 121.223 -0.263 0.000 2.141 168 L HA -0.019 4.321 4.340 0.000 0.000 0.209 168 L C 2.653 179.396 176.870 -0.212 0.000 1.094 168 L CA 1.784 56.443 54.840 -0.300 0.000 0.763 168 L CB -0.669 41.035 42.059 -0.592 0.000 0.908 168 L HN 0.359 nan 8.230 nan 0.000 0.437 169 A N -1.557 121.146 122.820 -0.196 0.000 1.908 169 A HA -0.206 4.114 4.320 0.000 0.000 0.218 169 A C 2.405 179.915 177.584 -0.123 0.000 1.181 169 A CA 2.068 54.011 52.037 -0.156 0.000 0.627 169 A CB -0.903 18.014 19.000 -0.140 0.000 0.818 169 A HN 0.497 nan 8.150 nan 0.000 0.445 170 S N 0.006 115.645 115.700 -0.103 0.000 2.382 170 S HA -0.134 4.336 4.470 0.000 0.000 0.228 170 S C 1.571 176.131 174.600 -0.066 0.000 1.027 170 S CA 1.396 59.550 58.200 -0.075 0.000 0.991 170 S CB -0.397 62.770 63.200 -0.056 0.000 0.823 170 S HN 0.593 nan 8.310 nan 0.000 0.469 171 D N 1.204 121.561 120.400 -0.071 0.000 2.178 171 D HA 0.037 4.677 4.640 0.000 0.000 0.202 171 D C 1.338 177.602 176.300 -0.060 0.000 0.974 171 D CA 0.766 54.733 54.000 -0.055 0.000 0.841 171 D CB -0.065 40.705 40.800 -0.049 0.000 0.953 171 D HN 0.341 nan 8.370 nan 0.000 0.478 172 L N -0.685 120.487 121.223 -0.084 0.000 2.640 172 L HA 0.309 4.649 4.340 0.000 0.000 0.230 172 L C 2.189 179.006 176.870 -0.087 0.000 1.123 172 L CA -0.032 54.756 54.840 -0.085 0.000 0.900 172 L CB 0.182 42.175 42.059 -0.109 0.000 1.146 172 L HN -0.046 nan 8.230 nan 0.000 0.484 173 G N 1.214 109.965 108.800 -0.083 0.000 2.469 173 G HA2 -0.268 3.693 3.960 0.000 0.000 0.219 173 G HA3 -0.268 3.693 3.960 0.000 0.000 0.219 173 G C 1.519 176.388 174.900 -0.052 0.000 1.150 173 G CA 0.620 45.673 45.100 -0.079 0.000 0.763 173 G HN 0.346 nan 8.290 nan 0.000 0.561 174 K N 0.487 120.866 120.400 -0.036 0.000 2.487 174 K HA 0.074 4.394 4.320 0.000 0.000 0.192 174 K C 0.433 177.024 176.600 -0.015 0.000 1.027 174 K CA 0.377 56.654 56.287 -0.016 0.000 1.054 174 K CB 0.394 32.890 32.500 -0.008 0.000 0.824 174 K HN 0.215 nan 8.250 nan 0.000 0.510 175 D N 0.241 120.621 120.400 -0.033 0.000 2.424 175 D HA 0.073 4.713 4.640 0.000 0.000 0.220 175 D C 0.814 177.090 176.300 -0.041 0.000 1.150 175 D CA 0.137 54.120 54.000 -0.028 0.000 0.831 175 D CB 0.925 41.705 40.800 -0.034 0.000 0.981 175 D HN 0.292 nan 8.370 nan 0.000 0.500 176 G N 1.564 110.332 108.800 -0.053 0.000 2.168 176 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 176 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 176 G C 0.254 174.997 174.900 -0.262 0.000 0.997 176 G CA 0.045 45.093 45.100 -0.087 0.000 0.708 176 G HN 0.399 nan 8.290 nan 0.000 0.520 177 I N 1.129 121.559 120.570 -0.233 0.000 2.433 177 I HA 0.549 4.719 4.170 0.000 0.000 0.292 177 I C 0.560 176.516 176.117 -0.268 0.000 1.001 177 I CA -0.439 60.673 61.300 -0.312 0.000 1.119 177 I CB 2.241 40.114 38.000 -0.212 0.000 1.289 177 I HN 0.222 nan 8.210 nan 0.000 0.438 178 T N 2.803 117.168 114.554 -0.315 0.000 2.888 178 T HA 0.767 5.117 4.350 0.000 0.000 0.284 178 T C -0.644 173.930 174.700 -0.210 0.000 1.017 178 T CA -0.726 61.230 62.100 -0.240 0.000 1.022 178 T CB 1.904 70.630 68.868 -0.237 0.000 1.013 178 T HN 0.225 nan 8.240 nan 0.000 0.465 179 V N 3.668 123.478 119.914 -0.175 0.000 2.483 179 V HA 0.589 4.709 4.120 0.000 0.000 0.297 179 V C -0.642 175.381 176.094 -0.119 0.000 1.027 179 V CA -0.852 61.355 62.300 -0.154 0.000 0.855 179 V CB 1.300 33.007 31.823 -0.193 0.000 0.995 179 V HN 0.964 nan 8.190 nan 0.000 0.424 180 N N 2.107 120.757 118.700 -0.084 0.000 2.697 180 N HA 0.879 5.619 4.740 0.000 0.000 0.272 180 N C -0.833 174.670 175.510 -0.012 0.000 1.381 180 N CA -0.457 52.565 53.050 -0.045 0.000 0.797 180 N CB 2.697 41.159 38.487 -0.041 0.000 1.523 180 N HN 0.770 nan 8.380 nan 0.000 0.518 181 A N 0.413 123.241 122.820 0.013 0.000 2.454 181 A HA 0.782 5.102 4.320 0.000 0.000 0.302 181 A C -1.060 176.553 177.584 0.049 0.000 1.079 181 A CA -0.534 51.517 52.037 0.023 0.000 0.731 181 A CB 1.086 20.087 19.000 0.002 0.000 1.299 181 A HN 0.551 nan 8.150 nan 0.000 0.413 182 I N 1.156 121.752 120.570 0.043 0.000 2.433 182 I HA 0.563 4.733 4.170 0.000 0.000 0.292 182 I C 0.299 176.444 176.117 0.047 0.000 1.001 182 I CA -0.534 60.800 61.300 0.057 0.000 1.119 182 I CB 2.121 40.151 38.000 0.051 0.000 1.289 182 I HN 0.722 nan 8.210 nan 0.000 0.438 183 A N 8.863 131.728 122.820 0.075 0.000 2.328 183 A HA 0.687 5.007 4.320 0.000 0.000 0.318 183 A C -2.629 174.995 177.584 0.066 0.000 1.347 183 A CA -1.486 50.603 52.037 0.086 0.000 0.842 183 A CB 0.192 19.318 19.000 0.210 0.000 1.148 183 A HN 0.338 nan 8.150 nan 0.000 0.499 184 P HA 0.290 nan 4.420 nan 0.000 0.281 184 P C 0.498 177.803 177.300 0.009 0.000 1.264 184 P CA -0.161 62.946 63.100 0.012 0.000 0.824 184 P CB 1.738 33.432 31.700 -0.010 0.000 1.092 185 S N 0.533 116.229 115.700 -0.006 0.000 2.298 185 S HA 0.216 4.686 4.470 0.000 0.000 0.245 185 S C 0.215 174.791 174.600 -0.040 0.000 1.230 185 S CA -0.678 57.516 58.200 -0.010 0.000 1.009 185 S CB -0.460 62.728 63.200 -0.020 0.000 1.019 185 S HN 0.478 nan 8.310 nan 0.000 0.459 186 L N 2.701 123.893 121.223 -0.052 0.000 2.295 186 L HA 0.460 4.800 4.340 0.000 0.000 0.288 186 L C -1.260 175.527 176.870 -0.138 0.000 1.079 186 L CA -0.507 54.288 54.840 -0.074 0.000 0.830 186 L CB 0.574 42.610 42.059 -0.039 0.000 1.200 186 L HN 0.346 nan 8.230 nan 0.000 0.438 187 V N 5.588 125.431 119.914 -0.118 0.000 2.539 187 V HA 0.330 4.450 4.120 0.000 0.000 0.292 187 V C 0.422 176.431 176.094 -0.141 0.000 1.045 187 V CA -0.740 61.483 62.300 -0.130 0.000 0.945 187 V CB 1.646 33.427 31.823 -0.069 0.000 0.993 187 V HN 0.739 nan 8.190 nan 0.000 0.464 188 R N 3.181 123.563 120.500 -0.197 0.000 2.242 188 R HA 0.435 4.776 4.340 0.000 0.000 0.334 188 R C -0.260 176.071 176.300 0.051 0.000 1.071 188 R CA 0.142 56.172 56.100 -0.117 0.000 0.922 188 R CB 0.276 30.471 30.300 -0.174 0.000 1.023 188 R HN 0.999 nan 8.270 nan 0.000 0.458 189 T N 0.051 114.697 114.554 0.153 0.000 2.864 189 T HA 0.442 4.792 4.350 0.000 0.000 0.299 189 T C 1.015 175.799 174.700 0.141 0.000 1.166 189 T CA -0.368 61.803 62.100 0.119 0.000 1.007 189 T CB 1.595 70.521 68.868 0.098 0.000 1.219 189 T HN 0.390 nan 8.240 nan 0.000 0.506 190 A N 1.222 124.097 122.820 0.092 0.000 1.927 190 A HA -0.098 4.222 4.320 0.000 0.000 0.220 190 A C 2.465 180.090 177.584 0.069 0.000 1.185 190 A CA 3.089 55.168 52.037 0.069 0.000 0.639 190 A CB -1.899 17.126 19.000 0.042 0.000 0.820 190 A HN 1.300 nan 8.150 nan 0.000 0.451 191 T N -2.227 112.377 114.554 0.083 0.000 2.737 191 T HA -0.178 4.172 4.350 0.000 0.000 0.265 191 T C 1.966 176.742 174.700 0.127 0.000 1.038 191 T CA 2.375 64.522 62.100 0.078 0.000 1.144 191 T CB -1.461 67.450 68.868 0.071 0.000 0.866 191 T HN 0.670 nan 8.240 nan 0.000 0.434 192 T N 0.515 115.194 114.554 0.208 0.000 2.821 192 T HA -0.037 4.313 4.350 0.000 0.000 0.267 192 T C 1.872 176.634 174.700 0.104 0.000 1.046 192 T CA 1.288 63.536 62.100 0.247 0.000 1.139 192 T CB -0.635 68.454 68.868 0.368 0.000 0.871 192 T HN 0.566 nan 8.240 nan 0.000 0.454 193 E N 1.688 121.953 120.200 0.108 0.000 2.204 193 E HA 0.058 4.408 4.350 0.000 0.000 0.195 193 E C 1.877 178.395 176.600 -0.135 0.000 0.990 193 E CA 0.972 57.311 56.400 -0.102 0.000 0.821 193 E CB -0.174 29.558 29.700 0.053 0.000 0.750 193 E HN 0.707 nan 8.360 nan 0.000 0.477 194 A N 0.676 123.469 122.820 -0.045 0.000 2.545 194 A HA 0.221 4.541 4.320 0.000 0.000 0.277 194 A C 0.473 178.037 177.584 -0.033 0.000 1.301 194 A CA -0.236 51.775 52.037 -0.044 0.000 0.935 194 A CB 0.504 19.492 19.000 -0.020 0.000 1.093 194 A HN 0.050 nan 8.150 nan 0.000 0.519 195 S N -1.667 114.014 115.700 -0.032 0.000 2.759 195 S HA 0.626 5.096 4.470 0.000 0.000 0.310 195 S C 1.216 175.804 174.600 -0.021 0.000 1.123 195 S CA 0.201 58.406 58.200 0.008 0.000 0.959 195 S CB 1.488 64.748 63.200 0.100 0.000 1.172 195 S HN 0.766 nan 8.310 nan 0.000 0.539 196 A N 0.968 123.797 122.820 0.014 0.000 2.168 196 A HA 0.194 4.514 4.320 0.000 0.000 0.215 196 A C 1.693 179.287 177.584 0.017 0.000 1.152 196 A CA 0.722 52.761 52.037 0.002 0.000 0.716 196 A CB -0.734 18.272 19.000 0.009 0.000 0.794 196 A HN 0.735 nan 8.150 nan 0.000 0.465 197 L N -1.005 120.252 121.223 0.056 0.000 2.313 197 L HA -0.059 4.281 4.340 0.000 0.000 0.214 197 L C 2.607 179.513 176.870 0.059 0.000 1.119 197 L CA 0.948 55.854 54.840 0.110 0.000 0.809 197 L CB -0.335 41.836 42.059 0.187 0.000 0.933 197 L HN 0.448 nan 8.230 nan 0.000 0.449 198 S N 0.313 115.892 115.700 -0.202 0.000 2.461 198 S HA -0.238 4.232 4.470 0.000 0.000 0.246 198 S C 2.052 176.461 174.600 -0.319 0.000 1.007 198 S CA 1.266 59.041 58.200 -0.707 0.000 0.976 198 S CB -0.001 62.826 63.200 -0.622 0.000 0.763 198 S HN 0.496 nan 8.310 nan 0.000 0.508 199 A N 0.888 123.659 122.820 -0.081 0.000 1.968 199 A HA 0.118 4.438 4.320 0.000 0.000 0.217 199 A C 2.080 179.716 177.584 0.088 0.000 1.169 199 A CA 1.220 53.258 52.037 0.000 0.000 0.638 199 A CB -0.446 18.558 19.000 0.007 0.000 0.812 199 A HN 0.655 nan 8.150 nan 0.000 0.446 200 M N -1.627 118.065 119.600 0.154 0.000 2.562 200 M HA 0.086 4.566 4.480 0.000 0.000 0.257 200 M C 1.214 177.664 176.300 0.251 0.000 1.099 200 M CA 0.341 55.746 55.300 0.175 0.000 1.099 200 M CB -0.247 32.447 32.600 0.157 0.000 1.427 200 M HN 0.320 nan 8.290 nan 0.000 0.489 201 F N 2.148 122.109 119.950 0.019 0.000 2.225 201 F HA -0.264 4.263 4.527 0.000 0.000 0.302 201 F C 1.628 177.436 175.800 0.013 0.000 1.068 201 F CA 1.911 59.920 58.000 0.015 0.000 1.327 201 F CB -0.693 38.316 39.000 0.015 0.000 1.043 201 F HN 0.404 nan 8.300 nan 0.000 0.506 202 D N -3.050 117.464 120.400 0.190 0.000 2.474 202 D HA 0.109 4.749 4.640 0.000 0.000 0.213 202 D C 1.532 177.873 176.300 0.068 0.000 1.120 202 D CA 0.336 54.398 54.000 0.103 0.000 0.836 202 D CB -0.448 40.408 40.800 0.094 0.000 1.019 202 D HN 0.106 nan 8.370 nan 0.000 0.507 203 V N 0.589 120.548 119.914 0.075 0.000 2.423 203 V HA 0.018 4.138 4.120 0.000 0.000 0.233 203 V C 2.375 178.495 176.094 0.043 0.000 1.067 203 V CA 0.428 62.760 62.300 0.054 0.000 1.073 203 V CB -0.719 31.139 31.823 0.058 0.000 0.715 203 V HN 0.172 nan 8.190 nan 0.000 0.485 204 L N 0.787 122.039 121.223 0.049 0.000 2.010 204 L HA -0.211 4.129 4.340 0.000 0.000 0.219 204 L C -0.141 176.738 176.870 0.015 0.000 1.077 204 L CA 2.528 57.389 54.840 0.035 0.000 0.773 204 L CB -1.317 40.767 42.059 0.041 0.000 0.892 204 L HN 0.306 nan 8.230 nan 0.000 0.436 205 P HA -0.201 nan 4.420 nan 0.000 0.211 205 P C 0.236 177.533 177.300 -0.005 0.000 1.181 205 P CA 2.163 65.254 63.100 -0.014 0.000 0.929 205 P CB -0.405 31.277 31.700 -0.031 0.000 0.789 206 N N -2.334 116.367 118.700 0.002 0.000 2.441 206 N HA 0.103 4.843 4.740 0.000 0.000 0.225 206 N C 0.942 176.457 175.510 0.008 0.000 1.208 206 N CA 0.260 53.312 53.050 0.004 0.000 0.847 206 N CB -0.480 38.011 38.487 0.007 0.000 1.121 206 N HN 0.188 nan 8.380 nan 0.000 0.479 207 M N -1.368 118.238 119.600 0.009 0.000 1.943 207 M HA 0.263 4.743 4.480 0.000 0.000 0.186 207 M C -0.293 176.013 176.300 0.011 0.000 1.568 207 M CA 0.174 55.481 55.300 0.012 0.000 0.920 207 M CB 0.374 32.985 32.600 0.019 0.000 1.543 207 M HN 0.120 nan 8.290 nan 0.000 0.584 208 L N 0.903 122.134 121.223 0.013 0.000 2.607 208 L HA 0.309 4.649 4.340 0.000 0.000 0.228 208 L C 0.117 176.990 176.870 0.005 0.000 1.123 208 L CA 0.484 55.332 54.840 0.013 0.000 0.890 208 L CB 0.025 42.097 42.059 0.022 0.000 1.103 208 L HN 0.285 nan 8.230 nan 0.000 0.468 209 Q N -1.523 118.277 119.800 0.000 0.000 2.226 209 Q HA 0.540 4.880 4.340 0.000 0.000 0.256 209 Q C 0.934 176.928 176.000 -0.009 0.000 0.962 209 Q CA 0.129 55.928 55.803 -0.007 0.000 0.887 209 Q CB 1.935 30.666 28.738 -0.012 0.000 1.282 209 Q HN 0.151 nan 8.270 nan 0.000 0.449 210 A N 2.167 124.979 122.820 -0.014 0.000 1.930 210 A HA 0.076 4.396 4.320 0.000 0.000 0.215 210 A C 0.772 178.347 177.584 -0.015 0.000 1.176 210 A CA 0.762 52.790 52.037 -0.015 0.000 0.632 210 A CB 0.122 19.111 19.000 -0.020 0.000 0.819 210 A HN 0.660 nan 8.150 nan 0.000 0.445 211 I N 1.952 122.512 120.570 -0.017 0.000 2.306 211 I HA 0.200 4.370 4.170 0.000 0.000 0.288 211 I C -2.172 173.934 176.117 -0.018 0.000 1.036 211 I CA -2.175 59.114 61.300 -0.018 0.000 1.221 211 I CB 1.649 39.636 38.000 -0.021 0.000 1.385 211 I HN 0.089 nan 8.210 nan 0.000 0.472 212 P HA 0.061 nan 4.420 nan 0.000 0.244 212 P C -0.419 176.871 177.300 -0.017 0.000 1.723 212 P CA 0.174 63.267 63.100 -0.012 0.000 1.110 212 P CB 0.000 31.696 31.700 -0.007 0.000 1.972 213 R N 2.052 122.536 120.500 -0.026 0.000 2.536 213 R HA 0.318 4.658 4.340 0.000 0.000 0.269 213 R C -1.232 175.034 176.300 -0.057 0.000 1.113 213 R CA -1.045 55.035 56.100 -0.034 0.000 0.948 213 R CB 1.543 31.825 30.300 -0.030 0.000 1.237 213 R HN 0.129 nan 8.270 nan 0.000 0.441 214 L N 3.189 124.365 121.223 -0.079 0.000 2.453 214 L HA 0.183 4.523 4.340 0.000 0.000 0.272 214 L C 0.140 176.929 176.870 -0.135 0.000 1.182 214 L CA 0.677 55.431 54.840 -0.143 0.000 0.858 214 L CB 0.999 42.933 42.059 -0.208 0.000 1.120 214 L HN 0.638 nan 8.230 nan 0.000 0.474 215 Q N 3.363 123.073 119.800 -0.149 0.000 2.327 215 Q HA 0.546 4.887 4.340 0.000 0.000 0.254 215 Q C -1.035 174.892 176.000 -0.122 0.000 0.952 215 Q CA -0.511 55.225 55.803 -0.112 0.000 0.884 215 Q CB 1.083 29.765 28.738 -0.093 0.000 1.224 215 Q HN 0.661 nan 8.270 nan 0.000 0.422 216 V N 0.904 120.771 119.914 -0.077 0.000 2.914 216 V HA 0.450 4.570 4.120 0.000 0.000 0.314 216 V C -2.404 173.666 176.094 -0.040 0.000 1.084 216 V CA -2.055 60.209 62.300 -0.059 0.000 0.963 216 V CB 1.385 33.182 31.823 -0.042 0.000 1.025 216 V HN 0.703 nan 8.190 nan 0.000 0.432 217 P HA -0.195 nan 4.420 nan 0.000 0.219 217 P C 1.736 179.022 177.300 -0.023 0.000 1.158 217 P CA 1.812 64.897 63.100 -0.025 0.000 0.895 217 P CB 0.045 31.734 31.700 -0.019 0.000 0.792 218 L N -1.010 120.203 121.223 -0.018 0.000 2.349 218 L HA -0.182 4.158 4.340 0.000 0.000 0.220 218 L C 1.677 178.543 176.870 -0.008 0.000 1.130 218 L CA 1.195 56.029 54.840 -0.011 0.000 0.791 218 L CB -0.755 41.300 42.059 -0.007 0.000 0.918 218 L HN 0.051 nan 8.230 nan 0.000 0.444 219 D N -0.361 120.030 120.400 -0.014 0.000 2.269 219 D HA -0.093 4.547 4.640 0.000 0.000 0.208 219 D C 2.086 178.385 176.300 -0.002 0.000 0.963 219 D CA 0.835 54.829 54.000 -0.011 0.000 0.864 219 D CB 0.322 41.109 40.800 -0.021 0.000 0.936 219 D HN 0.248 nan 8.370 nan 0.000 0.505 220 L N 0.788 122.009 121.223 -0.003 0.000 2.354 220 L HA -0.006 4.334 4.340 0.000 0.000 0.212 220 L C 2.614 179.497 176.870 0.021 0.000 1.091 220 L CA 0.908 55.753 54.840 0.008 0.000 0.828 220 L CB -1.553 40.503 42.059 -0.006 0.000 0.973 220 L HN 0.085 nan 8.230 nan 0.000 0.461 221 T N -2.329 112.230 114.554 0.008 0.000 2.803 221 T HA -0.147 4.203 4.350 0.000 0.000 0.269 221 T C 2.001 176.753 174.700 0.087 0.000 1.052 221 T CA 1.333 63.446 62.100 0.021 0.000 1.136 221 T CB -0.793 68.079 68.868 0.006 0.000 0.864 221 T HN 0.304 nan 8.240 nan 0.000 0.467 222 G N 1.373 110.218 108.800 0.076 0.000 2.421 222 G HA2 0.049 4.009 3.960 0.000 0.000 0.216 222 G HA3 0.049 4.009 3.960 0.000 0.000 0.216 222 G C 1.953 176.946 174.900 0.155 0.000 1.171 222 G CA 0.885 46.044 45.100 0.098 0.000 0.775 222 G HN 0.765 nan 8.290 nan 0.000 0.543 223 A N 1.034 123.938 122.820 0.140 0.000 1.933 223 A HA 0.295 4.615 4.320 0.000 0.000 0.218 223 A C 2.787 180.525 177.584 0.257 0.000 1.175 223 A CA 2.208 54.370 52.037 0.208 0.000 0.628 223 A CB -0.683 18.403 19.000 0.143 0.000 0.814 223 A HN 0.748 nan 8.150 nan 0.000 0.444 224 A N -0.106 122.837 122.820 0.205 0.000 1.873 224 A HA 0.210 4.530 4.320 0.000 0.000 0.215 224 A C 2.517 180.334 177.584 0.390 0.000 1.186 224 A CA 1.936 54.128 52.037 0.257 0.000 0.616 224 A CB -1.060 18.035 19.000 0.159 0.000 0.823 224 A HN 1.047 nan 8.150 nan 0.000 0.442 225 A N -0.900 122.167 122.820 0.411 0.000 1.908 225 A HA -0.077 4.243 4.320 0.000 0.000 0.218 225 A C 2.037 179.742 177.584 0.203 0.000 1.181 225 A CA 1.771 54.005 52.037 0.329 0.000 0.627 225 A CB -0.751 18.411 19.000 0.271 0.000 0.818 225 A HN 0.770 nan 8.150 nan 0.000 0.445 226 F N 0.753 120.761 119.950 0.098 0.000 2.075 226 F HA -0.138 4.389 4.527 0.000 0.000 0.297 226 F C 1.854 177.689 175.800 0.060 0.000 1.113 226 F CA 1.802 59.841 58.000 0.065 0.000 1.218 226 F CB -0.609 38.425 39.000 0.056 0.000 0.984 226 F HN 0.134 nan 8.300 nan 0.000 0.472 227 L N 0.228 121.298 121.223 -0.256 0.000 2.131 227 L HA -0.156 4.184 4.340 0.000 0.000 0.210 227 L C 2.596 179.331 176.870 -0.225 0.000 1.092 227 L CA 1.131 55.751 54.840 -0.367 0.000 0.759 227 L CB -1.158 40.834 42.059 -0.112 0.000 0.903 227 L HN 0.296 nan 8.230 nan 0.000 0.435 228 A N -0.624 122.135 122.820 -0.101 0.000 2.235 228 A HA 0.031 4.351 4.320 0.000 0.000 0.208 228 A C 1.349 178.920 177.584 -0.022 0.000 1.172 228 A CA 0.712 52.685 52.037 -0.106 0.000 0.786 228 A CB -0.357 18.480 19.000 -0.271 0.000 0.804 228 A HN 0.470 nan 8.150 nan 0.000 0.479 229 S N -1.295 114.378 115.700 -0.045 0.000 2.767 229 S HA 0.382 4.852 4.470 0.000 0.000 0.300 229 S C 0.163 174.803 174.600 0.068 0.000 1.123 229 S CA -0.271 57.953 58.200 0.040 0.000 0.992 229 S CB 0.800 64.016 63.200 0.027 0.000 1.138 229 S HN 0.137 nan 8.310 nan 0.000 0.550 230 D N 0.536 121.000 120.400 0.107 0.000 2.264 230 D HA -0.019 4.621 4.640 0.000 0.000 0.208 230 D C 0.864 177.207 176.300 0.071 0.000 0.966 230 D CA 0.843 54.914 54.000 0.118 0.000 0.864 230 D CB -0.387 40.468 40.800 0.092 0.000 0.933 230 D HN 0.530 nan 8.370 nan 0.000 0.499 231 D N 0.079 120.521 120.400 0.069 0.000 2.351 231 D HA -0.041 4.599 4.640 0.000 0.000 0.216 231 D C 1.059 177.397 176.300 0.064 0.000 0.968 231 D CA 0.498 54.580 54.000 0.137 0.000 0.899 231 D CB 0.176 41.158 40.800 0.304 0.000 0.907 231 D HN 0.153 nan 8.370 nan 0.000 0.514 232 A N 0.015 122.729 122.820 -0.176 0.000 2.606 232 A HA 0.152 4.472 4.320 0.000 0.000 0.290 232 A C 1.743 179.247 177.584 -0.133 0.000 1.174 232 A CA 0.022 51.869 52.037 -0.316 0.000 0.958 232 A CB 0.064 18.533 19.000 -0.885 0.000 1.194 232 A HN 0.068 nan 8.150 nan 0.000 0.526 233 S N -1.224 114.470 115.700 -0.011 0.000 2.474 233 S HA -0.049 4.421 4.470 0.000 0.000 0.235 233 S C 1.010 175.670 174.600 0.100 0.000 0.997 233 S CA 0.941 59.156 58.200 0.024 0.000 0.949 233 S CB -0.462 62.795 63.200 0.095 0.000 0.766 233 S HN 0.448 nan 8.310 nan 0.000 0.517 234 F N 1.791 121.713 119.950 -0.046 0.000 2.641 234 F HA 0.539 5.066 4.527 0.000 0.000 0.302 234 F C -0.098 175.683 175.800 -0.033 0.000 1.098 234 F CA -1.643 56.338 58.000 -0.031 0.000 1.318 234 F CB 0.159 39.156 39.000 -0.004 0.000 1.035 234 F HN 0.066 nan 8.300 nan 0.000 0.551 235 I N 0.681 121.211 120.570 -0.066 0.000 2.354 235 I HA 0.300 4.470 4.170 0.000 0.000 0.286 235 I C -0.044 175.984 176.117 -0.147 0.000 1.007 235 I CA -0.279 60.955 61.300 -0.109 0.000 1.167 235 I CB 1.522 39.496 38.000 -0.044 0.000 1.320 235 I HN -0.145 nan 8.210 nan 0.000 0.458 236 T N 3.190 117.643 114.554 -0.169 0.000 2.894 236 T HA 0.566 4.916 4.350 0.000 0.000 0.309 236 T C 0.494 175.121 174.700 -0.122 0.000 1.208 236 T CA 0.409 62.418 62.100 -0.151 0.000 1.016 236 T CB 1.641 70.403 68.868 -0.176 0.000 1.192 236 T HN 0.931 nan 8.240 nan 0.000 0.491 237 G N 2.308 111.047 108.800 -0.102 0.000 2.162 237 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 237 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 237 G C 0.002 174.884 174.900 -0.031 0.000 0.976 237 G CA 0.353 45.407 45.100 -0.076 0.000 0.655 237 G HN 0.753 nan 8.290 nan 0.000 0.533 238 Q N 0.178 119.967 119.800 -0.018 0.000 2.221 238 Q HA 0.662 5.002 4.340 0.000 0.000 0.242 238 Q C -0.177 175.866 176.000 0.071 0.000 0.940 238 Q CA -0.000 55.825 55.803 0.038 0.000 0.896 238 Q CB 1.377 30.138 28.738 0.039 0.000 1.226 238 Q HN 0.196 nan 8.270 nan 0.000 0.463 239 T N 1.915 116.557 114.554 0.148 0.000 2.815 239 T HA 0.392 4.742 4.350 0.000 0.000 0.289 239 T C -0.771 174.069 174.700 0.233 0.000 1.000 239 T CA -0.509 61.694 62.100 0.173 0.000 0.958 239 T CB 0.540 69.532 68.868 0.207 0.000 0.944 239 T HN 0.255 nan 8.240 nan 0.000 0.442 240 L N 4.246 125.569 121.223 0.167 0.000 2.262 240 L HA 0.761 5.101 4.340 0.000 0.000 0.288 240 L C 0.024 176.978 176.870 0.140 0.000 1.035 240 L CA -0.601 54.336 54.840 0.162 0.000 0.820 240 L CB 0.311 42.453 42.059 0.138 0.000 1.204 240 L HN 0.708 nan 8.230 nan 0.000 0.424 241 A N 5.353 128.264 122.820 0.152 0.000 2.302 241 A HA 0.593 4.913 4.320 0.000 0.000 0.295 241 A C -0.525 177.090 177.584 0.052 0.000 1.235 241 A CA -0.433 51.655 52.037 0.085 0.000 0.876 241 A CB 0.268 19.280 19.000 0.019 0.000 1.133 241 A HN 0.544 nan 8.150 nan 0.000 0.533 242 V N 4.475 124.415 119.914 0.043 0.000 2.250 242 V HA 0.294 4.414 4.120 0.000 0.000 0.268 242 V C -0.386 175.714 176.094 0.010 0.000 1.043 242 V CA -0.139 62.174 62.300 0.022 0.000 0.814 242 V CB 0.506 32.344 31.823 0.026 0.000 1.072 242 V HN 0.984 nan 8.190 nan 0.000 0.451 243 D N 2.119 122.520 120.400 0.002 0.000 2.651 243 D HA 0.182 4.822 4.640 0.000 0.000 0.280 243 D C 1.114 177.405 176.300 -0.015 0.000 1.496 243 D CA 0.276 54.273 54.000 -0.005 0.000 0.792 243 D CB 0.522 41.327 40.800 0.009 0.000 1.144 243 D HN 0.674 nan 8.370 nan 0.000 0.470 244 G N 0.361 109.150 108.800 -0.018 0.000 2.160 244 G HA2 -0.005 3.955 3.960 0.000 0.000 0.251 244 G HA3 -0.005 3.955 3.960 0.000 0.000 0.251 244 G C 1.138 176.025 174.900 -0.021 0.000 1.008 244 G CA 0.476 45.563 45.100 -0.022 0.000 0.724 244 G HN 1.451 nan 8.290 nan 0.000 0.514 245 G N -1.433 107.354 108.800 -0.023 0.000 2.171 245 G HA2 -0.201 3.759 3.960 0.000 0.000 0.238 245 G HA3 -0.201 3.759 3.960 0.000 0.000 0.238 245 G C 0.869 175.754 174.900 -0.025 0.000 1.039 245 G CA 1.394 46.477 45.100 -0.028 0.000 0.759 245 G HN 1.409 nan 8.290 nan 0.000 0.501 246 M N -0.263 119.326 119.600 -0.019 0.000 2.102 246 M HA 0.268 4.748 4.480 0.000 0.000 0.259 246 M C 1.770 178.058 176.300 -0.021 0.000 1.083 246 M CA 1.842 57.136 55.300 -0.010 0.000 1.141 246 M CB 0.057 32.661 32.600 0.007 0.000 1.318 246 M HN 0.693 nan 8.290 nan 0.000 0.421 247 V N 0.535 120.427 119.914 -0.037 0.000 2.785 247 V HA 0.544 4.664 4.120 0.000 0.000 0.300 247 V C -1.011 175.000 176.094 -0.138 0.000 1.062 247 V CA -0.813 61.430 62.300 -0.094 0.000 1.029 247 V CB 1.275 33.005 31.823 -0.155 0.000 1.024 247 V HN 0.442 nan 8.190 nan 0.000 0.477 248 R N 2.655 123.053 120.500 -0.171 0.000 2.483 248 R HA 0.666 5.006 4.340 0.000 0.000 0.303 248 R C -0.627 175.551 176.300 -0.204 0.000 0.987 248 R CA -0.402 55.601 56.100 -0.161 0.000 0.881 248 R CB 1.413 31.647 30.300 -0.110 0.000 1.177 248 R HN 1.210 nan 8.270 nan 0.000 0.451 249 H N 0.000 118.839 119.070 -0.385 0.000 2.539 249 H HA 0.000 4.556 4.556 0.000 0.000 0.296 249 H CA 0.000 55.841 56.048 -0.345 0.000 1.023 249 H CB 0.000 29.371 29.762 -0.651 0.000 1.292 249 H HN 0.000 nan 8.280 nan 0.000 0.496