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 3ids_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 P HA 0.709 nan 4.420 nan 0.000 0.275 2 P C 0.072 177.385 177.300 0.022 0.000 1.227 2 P CA -0.616 62.488 63.100 0.007 0.000 0.781 2 P CB 0.524 32.234 31.700 0.016 0.000 0.906 3 I N -0.310 120.261 120.570 0.001 0.000 2.575 3 I HA 0.252 4.422 4.170 -0.001 0.000 0.285 3 I C -0.040 176.115 176.117 0.064 0.000 1.085 3 I CA -0.583 60.743 61.300 0.043 0.000 1.403 3 I CB 0.248 38.218 38.000 -0.051 0.000 1.409 3 I HN 0.180 nan 8.210 nan 0.000 0.557 4 K N 5.961 126.437 120.400 0.126 0.000 2.234 4 K HA 0.579 4.898 4.320 -0.001 0.000 0.277 4 K C -0.668 175.993 176.600 0.101 0.000 1.038 4 K CA -0.698 55.650 56.287 0.101 0.000 0.888 4 K CB 2.031 34.584 32.500 0.088 0.000 1.091 4 K HN 0.519 nan 8.250 nan 0.000 0.467 5 V N 1.320 121.270 119.914 0.058 0.000 2.604 5 V HA 0.628 4.748 4.120 -0.001 0.000 0.305 5 V C 0.284 176.369 176.094 -0.015 0.000 1.043 5 V CA -0.908 61.396 62.300 0.007 0.000 0.888 5 V CB 2.180 33.993 31.823 -0.017 0.000 0.995 5 V HN 0.901 nan 8.190 nan 0.000 0.429 6 G N 3.660 112.376 108.800 -0.140 0.000 2.495 6 G HA2 0.743 4.703 3.960 -0.001 0.000 0.318 6 G HA3 0.743 4.703 3.960 -0.001 0.000 0.318 6 G C -1.062 173.754 174.900 -0.140 0.000 1.257 6 G CA -0.580 44.458 45.100 -0.104 0.000 0.962 6 G HN 0.619 nan 8.290 nan 0.000 0.483 7 I N 2.088 122.667 120.570 0.015 0.000 2.337 7 I HA 0.168 4.337 4.170 -0.001 0.000 0.285 7 I C 0.295 176.507 176.117 0.158 0.000 1.041 7 I CA -0.523 60.808 61.300 0.052 0.000 1.199 7 I CB 1.199 39.264 38.000 0.109 0.000 1.370 7 I HN 0.455 nan 8.210 nan 0.000 0.470 8 N N 5.838 124.642 118.700 0.173 0.000 2.405 8 N HA 0.311 5.051 4.740 -0.001 0.000 0.260 8 N C 0.134 175.798 175.510 0.256 0.000 1.152 8 N CA 0.199 53.432 53.050 0.306 0.000 0.948 8 N CB 0.552 39.291 38.487 0.419 0.000 1.111 8 N HN 0.905 nan 8.380 nan 0.000 0.485 9 G N 3.151 112.105 108.800 0.256 0.000 3.409 9 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 9 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 9 G C -0.859 174.188 174.900 0.244 0.000 1.017 9 G CA -0.758 44.476 45.100 0.224 0.000 0.854 9 G HN 0.588 nan 8.290 nan 0.000 0.508 10 F N 3.840 123.778 119.950 -0.021 0.000 2.831 10 F HA 0.533 5.060 4.527 -0.001 0.000 0.355 10 F C 1.247 176.995 175.800 -0.086 0.000 1.341 10 F CA -0.053 57.856 58.000 -0.151 0.000 1.201 10 F CB 0.197 38.939 39.000 -0.429 0.000 1.058 10 F HN 0.775 nan 8.300 nan 0.000 0.514 11 G N 0.583 109.366 108.800 -0.028 0.000 2.468 11 G HA2 0.026 3.986 3.960 -0.001 0.000 0.264 11 G HA3 0.026 3.986 3.960 -0.001 0.000 0.264 11 G C 1.111 175.906 174.900 -0.176 0.000 1.460 11 G CA -0.280 44.793 45.100 -0.045 0.000 1.060 11 G HN 0.385 nan 8.290 nan 0.000 0.543 12 R N -1.147 119.304 120.500 -0.081 0.000 2.081 12 R HA -0.042 4.297 4.340 -0.001 0.000 0.235 12 R C 2.563 178.818 176.300 -0.075 0.000 1.131 12 R CA 1.370 57.424 56.100 -0.077 0.000 0.960 12 R CB -0.395 29.913 30.300 0.014 0.000 0.856 12 R HN 0.573 nan 8.270 nan 0.000 0.436 13 I N -0.000 120.554 120.570 -0.027 0.000 2.099 13 I HA -0.211 3.958 4.170 -0.001 0.000 0.239 13 I C 2.502 178.591 176.117 -0.046 0.000 1.066 13 I CA 1.658 62.964 61.300 0.009 0.000 1.324 13 I CB -0.772 37.262 38.000 0.058 0.000 1.037 13 I HN 0.430 nan 8.210 nan 0.000 0.401 14 G N 0.313 109.066 108.800 -0.078 0.000 2.440 14 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 14 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 14 G C 1.832 176.585 174.900 -0.244 0.000 1.154 14 G CA 0.446 45.505 45.100 -0.069 0.000 0.767 14 G HN 0.225 nan 8.290 nan 0.000 0.552 15 R N -0.485 119.641 120.500 -0.622 0.000 2.080 15 R HA -0.031 4.308 4.340 -0.001 0.000 0.236 15 R C 2.750 178.900 176.300 -0.251 0.000 1.137 15 R CA 1.766 57.434 56.100 -0.720 0.000 0.943 15 R CB -0.346 29.556 30.300 -0.663 0.000 0.846 15 R HN 0.400 nan 8.270 nan 0.000 0.431 16 M N -0.246 119.248 119.600 -0.176 0.000 2.254 16 M HA -0.116 4.364 4.480 -0.001 0.000 0.265 16 M C 2.258 178.356 176.300 -0.337 0.000 1.066 16 M CA 0.951 56.155 55.300 -0.159 0.000 1.123 16 M CB -0.028 32.554 32.600 -0.031 0.000 1.388 16 M HN -0.031 nan 8.290 nan 0.000 0.425 17 V N 0.297 120.072 119.914 -0.232 0.000 2.287 17 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 17 V C 2.145 178.110 176.094 -0.214 0.000 1.053 17 V CA 2.112 64.259 62.300 -0.255 0.000 1.027 17 V CB -0.742 31.000 31.823 -0.135 0.000 0.646 17 V HN 0.409 nan 8.190 nan 0.000 0.447 18 F N 1.020 120.858 119.950 -0.188 0.000 2.102 18 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 18 F C 2.705 178.413 175.800 -0.153 0.000 1.105 18 F CA 1.876 59.806 58.000 -0.117 0.000 1.239 18 F CB -0.197 38.835 39.000 0.053 0.000 0.991 18 F HN 0.188 nan 8.300 nan 0.000 0.474 19 Q N 0.620 120.312 119.800 -0.180 0.000 2.124 19 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 19 Q C 2.498 178.396 176.000 -0.169 0.000 0.977 19 Q CA 1.430 57.165 55.803 -0.114 0.000 0.850 19 Q CB -1.135 27.630 28.738 0.045 0.000 0.901 19 Q HN 0.553 nan 8.270 nan 0.000 0.429 20 A N 1.701 124.185 122.820 -0.561 0.000 1.902 20 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 20 A C 2.212 179.443 177.584 -0.589 0.000 1.181 20 A CA 1.109 52.599 52.037 -0.912 0.000 0.623 20 A CB -0.831 17.227 19.000 -1.569 0.000 0.818 20 A HN 0.323 nan 8.150 nan 0.000 0.443 21 L N -0.451 120.465 121.223 -0.512 0.000 2.012 21 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 21 L C 2.608 179.243 176.870 -0.392 0.000 1.073 21 L CA 2.133 56.721 54.840 -0.421 0.000 0.748 21 L CB -0.378 41.417 42.059 -0.439 0.000 0.891 21 L HN 0.520 nan 8.230 nan 0.000 0.431 22 C N -0.464 118.548 119.300 -0.479 0.000 2.429 22 C HA -0.183 4.276 4.460 -0.001 0.000 0.277 22 C C 2.636 177.554 174.990 -0.121 0.000 1.262 22 C CA 1.081 59.838 59.018 -0.435 0.000 1.733 22 C CB -0.938 26.502 27.740 -0.500 0.000 2.010 22 C HN 0.610 nan 8.230 nan 0.000 0.483 23 E N 0.844 121.084 120.200 0.066 0.000 2.118 23 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 23 E C 1.026 177.707 176.600 0.135 0.000 0.992 23 E CA 1.433 57.963 56.400 0.216 0.000 0.804 23 E CB -0.159 29.737 29.700 0.327 0.000 0.741 23 E HN 0.561 nan 8.360 nan 0.000 0.458 24 D N -0.751 119.677 120.400 0.047 0.000 2.363 24 D HA 0.023 4.662 4.640 -0.001 0.000 0.226 24 D C 0.789 177.077 176.300 -0.020 0.000 1.020 24 D CA 0.991 55.004 54.000 0.022 0.000 0.892 24 D CB 0.160 40.953 40.800 -0.012 0.000 0.900 24 D HN 0.375 nan 8.370 nan 0.000 0.531 25 G N 1.065 109.841 108.800 -0.040 0.000 2.272 25 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.280 25 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.280 25 G C 0.762 175.600 174.900 -0.103 0.000 1.067 25 G CA 0.294 45.359 45.100 -0.058 0.000 0.902 25 G HN 0.415 nan 8.290 nan 0.000 0.500 26 L N -1.337 119.789 121.223 -0.163 0.000 2.609 26 L HA 0.383 4.723 4.340 -0.001 0.000 0.230 26 L C 1.476 178.226 176.870 -0.201 0.000 1.087 26 L CA -0.465 54.278 54.840 -0.162 0.000 0.874 26 L CB 0.128 42.086 42.059 -0.169 0.000 1.114 26 L HN 0.312 nan 8.230 nan 0.000 0.488 27 L N 1.586 122.637 121.223 -0.286 0.000 2.534 27 L HA 0.315 4.655 4.340 -0.001 0.000 0.271 27 L C 1.107 177.812 176.870 -0.276 0.000 1.178 27 L CA 1.383 55.998 54.840 -0.375 0.000 0.907 27 L CB 0.304 42.067 42.059 -0.492 0.000 1.164 27 L HN 0.322 nan 8.230 nan 0.000 0.482 28 G N 2.123 110.782 108.800 -0.234 0.000 2.527 28 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.218 28 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.218 28 G C 0.885 175.793 174.900 0.013 0.000 1.177 28 G CA 0.920 46.030 45.100 0.015 0.000 0.695 28 G HN 0.867 nan 8.290 nan 0.000 0.517 29 T N -1.427 113.107 114.554 -0.034 0.000 2.837 29 T HA 0.248 4.598 4.350 -0.001 0.000 0.248 29 T C 1.903 176.584 174.700 -0.031 0.000 1.033 29 T CA 1.780 63.866 62.100 -0.022 0.000 1.150 29 T CB -0.119 68.732 68.868 -0.027 0.000 0.865 29 T HN 0.438 nan 8.240 nan 0.000 0.425 30 E N 0.925 121.089 120.200 -0.059 0.000 2.162 30 E HA 0.329 4.678 4.350 -0.001 0.000 0.193 30 E C 0.642 177.196 176.600 -0.077 0.000 0.953 30 E CA 0.292 56.653 56.400 -0.066 0.000 0.849 30 E CB 0.549 30.201 29.700 -0.081 0.000 0.810 30 E HN 0.513 nan 8.360 nan 0.000 0.470 31 I N 1.824 122.335 120.570 -0.099 0.000 2.509 31 I HA 0.190 4.360 4.170 -0.001 0.000 0.293 31 I C -0.886 175.191 176.117 -0.067 0.000 1.020 31 I CA -0.971 60.272 61.300 -0.094 0.000 1.088 31 I CB 2.138 40.055 38.000 -0.138 0.000 1.267 31 I HN -0.213 nan 8.210 nan 0.000 0.430 32 D N 5.810 126.220 120.400 0.016 0.000 2.427 32 D HA 0.266 4.906 4.640 -0.001 0.000 0.226 32 D C -0.771 175.613 176.300 0.140 0.000 1.076 32 D CA -0.309 53.776 54.000 0.142 0.000 0.849 32 D CB 1.427 42.336 40.800 0.180 0.000 1.052 32 D HN 0.098 nan 8.370 nan 0.000 0.515 33 V N 5.608 125.620 119.914 0.165 0.000 2.352 33 V HA 0.031 4.151 4.120 -0.001 0.000 0.253 33 V C 1.582 177.821 176.094 0.241 0.000 1.083 33 V CA -0.300 62.113 62.300 0.187 0.000 0.993 33 V CB 0.688 32.650 31.823 0.232 0.000 1.111 33 V HN 0.509 nan 8.190 nan 0.000 0.490 34 V N 3.832 123.833 119.914 0.146 0.000 2.283 34 V HA 0.122 4.242 4.120 -0.001 0.000 0.243 34 V C 1.083 177.221 176.094 0.072 0.000 1.039 34 V CA 1.829 64.194 62.300 0.109 0.000 1.016 34 V CB -0.271 31.618 31.823 0.111 0.000 0.650 34 V HN 0.891 nan 8.190 nan 0.000 0.449 35 A N -0.553 122.315 122.820 0.080 0.000 2.594 35 A HA 0.740 5.059 4.320 -0.001 0.000 0.291 35 A C -0.999 176.560 177.584 -0.042 0.000 1.105 35 A CA -0.036 52.018 52.037 0.028 0.000 0.694 35 A CB 2.018 21.075 19.000 0.096 0.000 1.291 35 A HN 0.613 nan 8.150 nan 0.000 0.410 36 V N -1.282 118.521 119.914 -0.186 0.000 2.815 36 V HA 0.915 5.034 4.120 -0.001 0.000 0.314 36 V C -0.650 175.398 176.094 -0.076 0.000 1.064 36 V CA -0.743 61.395 62.300 -0.270 0.000 0.952 36 V CB 1.281 32.568 31.823 -0.893 0.000 1.020 36 V HN 1.597 nan 8.190 nan 0.000 0.439 37 V N 2.755 122.696 119.914 0.044 0.000 2.540 37 V HA 0.821 4.941 4.120 -0.001 0.000 0.302 37 V C -1.021 175.165 176.094 0.153 0.000 1.035 37 V CA 0.201 62.565 62.300 0.106 0.000 0.873 37 V CB 1.426 33.346 31.823 0.163 0.000 0.992 37 V HN 1.299 nan 8.190 nan 0.000 0.428 38 D N 2.953 123.463 120.400 0.183 0.000 2.643 38 D HA 0.403 5.043 4.640 -0.001 0.000 0.283 38 D C 0.878 177.311 176.300 0.220 0.000 1.242 38 D CA -0.322 53.829 54.000 0.251 0.000 0.863 38 D CB 1.722 42.762 40.800 0.401 0.000 1.382 38 D HN 0.529 nan 8.370 nan 0.000 0.444 39 M N -0.436 119.292 119.600 0.213 0.000 2.394 39 M HA 0.162 4.642 4.480 -0.001 0.000 0.264 39 M C 0.526 176.919 176.300 0.154 0.000 1.073 39 M CA 0.721 56.115 55.300 0.156 0.000 1.111 39 M CB -0.374 32.307 32.600 0.135 0.000 1.401 39 M HN 0.066 nan 8.290 nan 0.000 0.448 40 N N 0.405 119.242 118.700 0.227 0.000 2.443 40 N HA 0.263 5.002 4.740 -0.001 0.000 0.295 40 N C -0.131 175.481 175.510 0.170 0.000 1.076 40 N CA -0.096 53.047 53.050 0.155 0.000 0.919 40 N CB 1.712 40.257 38.487 0.095 0.000 1.176 40 N HN -0.060 nan 8.380 nan 0.000 0.487 41 T N 0.046 114.627 114.554 0.045 0.000 2.990 41 T HA 0.063 4.412 4.350 -0.001 0.000 0.249 41 T C -0.325 174.353 174.700 -0.037 0.000 1.039 41 T CA -0.112 62.025 62.100 0.063 0.000 1.036 41 T CB -0.177 68.716 68.868 0.041 0.000 0.994 41 T HN 0.507 nan 8.240 nan 0.000 0.489 42 D N 1.633 121.932 120.400 -0.169 0.000 2.520 42 D HA 0.157 4.796 4.640 -0.001 0.000 0.243 42 D C 0.890 176.987 176.300 -0.339 0.000 1.160 42 D CA 0.053 53.933 54.000 -0.200 0.000 0.877 42 D CB 1.016 41.711 40.800 -0.176 0.000 1.150 42 D HN 0.252 nan 8.370 nan 0.000 0.494 43 A N 4.906 127.686 122.820 -0.067 0.000 2.014 43 A HA -0.053 4.267 4.320 -0.001 0.000 0.210 43 A C 1.821 179.485 177.584 0.134 0.000 1.188 43 A CA 0.228 52.322 52.037 0.095 0.000 0.731 43 A CB -0.127 18.958 19.000 0.142 0.000 0.858 43 A HN 0.666 nan 8.150 nan 0.000 0.464 44 E N -0.471 119.788 120.200 0.098 0.000 2.077 44 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 44 E C 1.846 178.590 176.600 0.239 0.000 0.989 44 E CA 1.548 58.038 56.400 0.149 0.000 0.800 44 E CB -0.826 28.936 29.700 0.104 0.000 0.746 44 E HN 0.611 nan 8.360 nan 0.000 0.452 45 Y N 1.357 121.668 120.300 0.020 0.000 2.181 45 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 45 Y C 2.101 178.144 175.900 0.239 0.000 1.146 45 Y CA 0.850 58.997 58.100 0.079 0.000 1.164 45 Y CB -0.554 37.861 38.460 -0.075 0.000 0.982 45 Y HN -0.138 nan 8.280 nan 0.000 0.515 46 F N -0.076 119.945 119.950 0.119 0.000 2.095 46 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 46 F C 2.715 178.553 175.800 0.064 0.000 1.104 46 F CA 1.177 59.205 58.000 0.046 0.000 1.232 46 F CB -1.559 37.523 39.000 0.136 0.000 0.987 46 F HN 0.115 nan 8.300 nan 0.000 0.475 47 A N -1.003 122.009 122.820 0.320 0.000 1.933 47 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 47 A C 2.156 179.879 177.584 0.231 0.000 1.175 47 A CA 1.640 53.824 52.037 0.244 0.000 0.628 47 A CB -1.535 17.603 19.000 0.230 0.000 0.814 47 A HN 0.491 nan 8.150 nan 0.000 0.444 48 Y N 0.543 120.948 120.300 0.175 0.000 2.145 48 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 48 Y C 2.458 178.458 175.900 0.166 0.000 1.145 48 Y CA 2.271 60.505 58.100 0.224 0.000 1.148 48 Y CB -0.487 38.142 38.460 0.282 0.000 0.981 48 Y HN 0.427 nan 8.280 nan 0.000 0.507 49 Q N -0.391 119.362 119.800 -0.078 0.000 2.135 49 Q HA -0.248 4.091 4.340 -0.001 0.000 0.204 49 Q C 2.441 178.333 176.000 -0.179 0.000 0.981 49 Q CA 1.973 57.645 55.803 -0.217 0.000 0.856 49 Q CB -0.225 28.391 28.738 -0.202 0.000 0.902 49 Q HN 0.611 nan 8.270 nan 0.000 0.425 50 M N -0.028 119.510 119.600 -0.103 0.000 2.254 50 M HA -0.132 4.347 4.480 -0.001 0.000 0.265 50 M C 2.160 178.374 176.300 -0.143 0.000 1.066 50 M CA 1.147 56.351 55.300 -0.160 0.000 1.123 50 M CB 0.118 32.681 32.600 -0.062 0.000 1.388 50 M HN -0.022 nan 8.290 nan 0.000 0.425 51 R N -0.879 119.556 120.500 -0.108 0.000 2.093 51 R HA -0.045 4.294 4.340 -0.001 0.000 0.224 51 R C -0.583 175.431 176.300 -0.475 0.000 1.101 51 R CA 0.867 56.821 56.100 -0.243 0.000 0.979 51 R CB 0.312 30.386 30.300 -0.378 0.000 0.877 51 R HN 0.257 nan 8.270 nan 0.000 0.441 52 Y N -0.120 120.100 120.300 -0.133 0.000 2.350 52 Y HA 0.358 4.908 4.550 -0.000 0.000 0.338 52 Y C -0.788 175.032 175.900 -0.133 0.000 0.961 52 Y CA -1.297 56.722 58.100 -0.136 0.000 1.100 52 Y CB 1.801 40.134 38.460 -0.212 0.000 1.179 52 Y HN -0.082 nan 8.280 nan 0.000 0.454 53 D N 1.458 121.910 120.400 0.086 0.000 2.696 53 D HA 0.181 4.821 4.640 -0.001 0.000 0.251 53 D C 0.290 176.607 176.300 0.028 0.000 1.188 53 D CA -0.175 53.854 54.000 0.048 0.000 0.876 53 D CB 2.326 43.170 40.800 0.073 0.000 1.334 53 D HN 0.618 nan 8.370 nan 0.000 0.540 54 T N 1.954 116.514 114.554 0.010 0.000 2.720 54 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 54 T C 1.798 176.450 174.700 -0.080 0.000 1.037 54 T CA 1.152 63.245 62.100 -0.012 0.000 1.144 54 T CB 0.320 69.193 68.868 0.008 0.000 0.864 54 T HN 0.302 nan 8.240 nan 0.000 0.444 55 V N 0.202 120.013 119.914 -0.172 0.000 2.492 55 V HA 0.007 4.126 4.120 -0.001 0.000 0.241 55 V C 1.959 177.775 176.094 -0.464 0.000 1.041 55 V CA 0.980 63.059 62.300 -0.368 0.000 1.057 55 V CB -0.371 31.109 31.823 -0.572 0.000 0.711 55 V HN 0.510 nan 8.190 nan 0.000 0.468 56 H N 0.266 119.243 119.070 -0.156 0.000 2.539 56 H HA 0.402 4.958 4.556 -0.001 0.000 0.269 56 H C 1.364 176.580 175.328 -0.186 0.000 0.980 56 H CA 0.880 56.759 56.048 -0.283 0.000 1.152 56 H CB 0.204 29.661 29.762 -0.510 0.000 1.407 56 H HN 0.497 nan 8.280 nan 0.000 0.564 57 G N 1.449 110.233 108.800 -0.026 0.000 2.584 57 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.229 57 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.229 57 G C -0.549 174.382 174.900 0.051 0.000 1.320 57 G CA -0.656 44.449 45.100 0.008 0.000 0.891 57 G HN 0.262 nan 8.290 nan 0.000 0.573 58 K N -0.390 120.039 120.400 0.049 0.000 2.234 58 K HA 0.463 4.783 4.320 -0.001 0.000 0.282 58 K C 0.003 176.661 176.600 0.095 0.000 1.039 58 K CA -0.550 55.757 56.287 0.033 0.000 0.928 58 K CB 0.836 33.339 32.500 0.005 0.000 1.039 58 K HN 0.383 nan 8.250 nan 0.000 0.470 59 F N 3.113 123.019 119.950 -0.073 0.000 2.602 59 F HA -0.041 4.486 4.527 -0.001 0.000 0.385 59 F C 0.787 176.571 175.800 -0.025 0.000 1.063 59 F CA 0.007 58.011 58.000 0.008 0.000 1.233 59 F CB 0.482 39.512 39.000 0.051 0.000 1.067 59 F HN 0.475 nan 8.300 nan 0.000 0.564 60 K N 4.874 125.073 120.400 -0.335 0.000 2.525 60 K HA 0.002 4.321 4.320 -0.001 0.000 0.192 60 K C -0.883 175.243 176.600 -0.789 0.000 1.029 60 K CA 0.557 56.543 56.287 -0.502 0.000 1.029 60 K CB -0.040 32.158 32.500 -0.502 0.000 0.814 60 K HN 0.464 nan 8.250 nan 0.000 0.503 61 Y N 0.390 120.233 120.300 -0.762 0.000 2.429 61 Y HA 0.251 4.800 4.550 -0.001 0.000 0.342 61 Y C 0.160 175.912 175.900 -0.247 0.000 1.004 61 Y CA -1.434 56.339 58.100 -0.544 0.000 1.075 61 Y CB 1.378 39.404 38.460 -0.724 0.000 1.214 61 Y HN -0.192 nan 8.280 nan 0.000 0.455 62 E N 1.650 121.890 120.200 0.067 0.000 2.259 62 E HA 0.374 4.723 4.350 -0.001 0.000 0.281 62 E C -1.334 175.370 176.600 0.173 0.000 1.037 62 E CA -0.221 56.239 56.400 0.099 0.000 0.854 62 E CB 0.974 30.713 29.700 0.066 0.000 1.051 62 E HN 0.358 nan 8.360 nan 0.000 0.409 63 V N 4.505 124.536 119.914 0.196 0.000 2.357 63 V HA 0.450 4.569 4.120 -0.001 0.000 0.284 63 V C 0.308 176.502 176.094 0.166 0.000 1.018 63 V CA -0.719 61.714 62.300 0.222 0.000 0.841 63 V CB 1.257 33.251 31.823 0.285 0.000 0.991 63 V HN 0.828 nan 8.190 nan 0.000 0.437 64 T N 0.966 115.606 114.554 0.144 0.000 2.938 64 T HA 0.848 5.198 4.350 -0.001 0.000 0.285 64 T C -0.045 174.724 174.700 0.115 0.000 1.028 64 T CA -0.548 61.624 62.100 0.119 0.000 1.005 64 T CB 2.096 71.021 68.868 0.096 0.000 1.157 64 T HN 0.730 nan 8.240 nan 0.000 0.550 65 T N -1.963 112.650 114.554 0.099 0.000 2.916 65 T HA 0.785 5.134 4.350 -0.001 0.000 0.292 65 T C -0.382 174.358 174.700 0.066 0.000 1.055 65 T CA -0.714 61.440 62.100 0.089 0.000 1.009 65 T CB 1.832 70.759 68.868 0.098 0.000 1.118 65 T HN 0.978 nan 8.240 nan 0.000 0.497 66 T N -0.237 114.351 114.554 0.055 0.000 2.665 66 T HA 0.520 4.870 4.350 -0.001 0.000 0.303 66 T C -1.771 172.948 174.700 0.033 0.000 1.334 66 T CA -0.885 61.239 62.100 0.040 0.000 1.011 66 T CB 1.381 70.270 68.868 0.035 0.000 1.573 66 T HN 0.798 nan 8.240 nan 0.000 0.492 67 K N 0.975 121.389 120.400 0.024 0.000 2.156 67 K HA 0.503 4.823 4.320 -0.001 0.000 0.254 67 K C 1.222 177.829 176.600 0.011 0.000 0.950 67 K CA -0.504 55.793 56.287 0.018 0.000 0.849 67 K CB 1.653 34.161 32.500 0.015 0.000 1.100 67 K HN 0.595 nan 8.250 nan 0.000 0.434 68 S N 0.177 115.882 115.700 0.008 0.000 2.371 68 S HA -0.081 4.389 4.470 -0.001 0.000 0.224 68 S C 0.750 175.350 174.600 0.001 0.000 1.029 68 S CA 0.417 58.618 58.200 0.002 0.000 0.978 68 S CB -0.180 63.019 63.200 -0.001 0.000 0.833 68 S HN 0.605 nan 8.310 nan 0.000 0.466 69 S N 0.298 115.999 115.700 0.002 0.000 2.540 69 S HA 0.593 5.063 4.470 -0.001 0.000 0.275 69 S C -2.918 171.684 174.600 0.004 0.000 1.123 69 S CA -1.409 56.792 58.200 0.002 0.000 0.907 69 S CB 1.700 64.899 63.200 -0.001 0.000 1.081 69 S HN -0.082 nan 8.310 nan 0.000 0.476 70 P HA -0.132 nan 4.420 nan 0.000 0.224 70 P C 1.476 178.778 177.300 0.004 0.000 1.142 70 P CA 1.401 64.504 63.100 0.005 0.000 0.778 70 P CB -0.145 31.558 31.700 0.005 0.000 0.764 71 S N -2.092 113.609 115.700 0.002 0.000 2.402 71 S HA -0.043 4.427 4.470 -0.001 0.000 0.229 71 S C 0.966 175.567 174.600 0.001 0.000 1.021 71 S CA 0.358 58.559 58.200 0.001 0.000 0.974 71 S CB -1.306 61.894 63.200 -0.000 0.000 0.800 71 S HN -0.070 nan 8.310 nan 0.000 0.484 72 V N 2.521 122.437 119.914 0.002 0.000 2.715 72 V HA 0.459 4.578 4.120 -0.001 0.000 0.299 72 V C 1.789 177.886 176.094 0.004 0.000 1.054 72 V CA -0.034 62.268 62.300 0.003 0.000 1.077 72 V CB 0.089 31.915 31.823 0.005 0.000 0.972 72 V HN 0.474 nan 8.190 nan 0.000 0.484 73 A N 5.022 127.843 122.820 0.002 0.000 1.837 73 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 73 A C 1.126 178.712 177.584 0.003 0.000 1.210 73 A CA 1.627 53.664 52.037 0.001 0.000 0.632 73 A CB -0.354 18.645 19.000 -0.002 0.000 0.843 73 A HN 0.864 nan 8.150 nan 0.000 0.448 74 K N 0.051 120.453 120.400 0.003 0.000 2.280 74 K HA 0.565 4.885 4.320 -0.001 0.000 0.234 74 K C -1.188 175.420 176.600 0.013 0.000 1.028 74 K CA -1.115 55.175 56.287 0.006 0.000 0.882 74 K CB -0.228 32.272 32.500 0.000 0.000 1.194 74 K HN 0.101 nan 8.250 nan 0.000 0.458 75 D N 1.408 121.820 120.400 0.021 0.000 2.488 75 D HA 0.023 4.663 4.640 -0.001 0.000 0.238 75 D C 0.084 176.405 176.300 0.035 0.000 1.138 75 D CA 0.370 54.389 54.000 0.031 0.000 0.873 75 D CB 0.414 41.240 40.800 0.044 0.000 1.183 75 D HN 0.682 nan 8.370 nan 0.000 0.458 76 D N -0.722 119.701 120.400 0.038 0.000 2.539 76 D HA 0.008 4.647 4.640 -0.001 0.000 0.232 76 D C -0.464 175.866 176.300 0.050 0.000 1.256 76 D CA -0.185 53.843 54.000 0.046 0.000 0.810 76 D CB 0.144 40.962 40.800 0.030 0.000 1.090 76 D HN 0.103 nan 8.370 nan 0.000 0.519 77 T N 1.007 115.589 114.554 0.048 0.000 2.881 77 T HA 0.485 4.834 4.350 -0.001 0.000 0.290 77 T C -0.184 174.546 174.700 0.050 0.000 1.000 77 T CA -0.530 61.590 62.100 0.033 0.000 0.978 77 T CB 2.082 70.960 68.868 0.017 0.000 0.997 77 T HN 0.001 nan 8.240 nan 0.000 0.443 78 L N 2.611 123.853 121.223 0.032 0.000 2.357 78 L HA 0.722 5.061 4.340 -0.001 0.000 0.273 78 L C -0.527 176.383 176.870 0.066 0.000 1.080 78 L CA -0.906 53.965 54.840 0.053 0.000 0.803 78 L CB 1.362 43.418 42.059 -0.005 0.000 1.174 78 L HN 0.343 nan 8.230 nan 0.000 0.443 79 V N 3.440 123.416 119.914 0.103 0.000 2.380 79 V HA 0.338 4.457 4.120 -0.001 0.000 0.286 79 V C -0.422 175.774 176.094 0.171 0.000 1.015 79 V CA -0.572 61.800 62.300 0.120 0.000 0.834 79 V CB 1.739 33.616 31.823 0.090 0.000 1.009 79 V HN 0.389 nan 8.190 nan 0.000 0.428 80 V N 4.454 124.502 119.914 0.223 0.000 2.378 80 V HA 0.485 4.604 4.120 -0.001 0.000 0.288 80 V C 0.648 176.845 176.094 0.172 0.000 1.016 80 V CA -0.667 61.781 62.300 0.247 0.000 0.840 80 V CB 1.279 33.337 31.823 0.391 0.000 0.994 80 V HN 0.935 nan 8.190 nan 0.000 0.431 81 N N 3.838 122.621 118.700 0.138 0.000 2.708 81 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 81 N C 1.201 176.776 175.510 0.108 0.000 1.097 81 N CA 1.912 55.027 53.050 0.109 0.000 0.710 81 N CB -1.030 37.487 38.487 0.050 0.000 1.032 81 N HN 1.502 nan 8.380 nan 0.000 0.551 82 G N -1.717 107.151 108.800 0.113 0.000 2.199 82 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.254 82 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.254 82 G C -0.186 174.777 174.900 0.105 0.000 0.982 82 G CA 0.523 45.679 45.100 0.093 0.000 0.632 82 G HN 0.784 nan 8.290 nan 0.000 0.529 83 H N 1.541 120.640 119.070 0.048 0.000 2.562 83 H HA 0.534 5.089 4.556 -0.001 0.000 0.314 83 H C 0.427 175.790 175.328 0.058 0.000 1.079 83 H CA -0.319 55.758 56.048 0.048 0.000 1.349 83 H CB 0.474 30.266 29.762 0.050 0.000 1.432 83 H HN 0.339 nan 8.280 nan 0.000 0.479 84 R N 4.896 125.246 120.500 -0.251 0.000 2.349 84 R HA 0.418 4.758 4.340 -0.001 0.000 0.299 84 R C -0.406 175.835 176.300 -0.098 0.000 1.027 84 R CA -0.570 55.460 56.100 -0.116 0.000 0.958 84 R CB 1.053 31.284 30.300 -0.115 0.000 1.047 84 R HN 0.505 nan 8.270 nan 0.000 0.468 85 I N 3.508 124.073 120.570 -0.010 0.000 2.468 85 I HA 0.156 4.326 4.170 -0.001 0.000 0.285 85 I C -0.884 175.198 176.117 -0.059 0.000 1.039 85 I CA -0.913 60.371 61.300 -0.025 0.000 1.074 85 I CB 1.811 39.768 38.000 -0.072 0.000 1.228 85 I HN 0.299 nan 8.210 nan 0.000 0.436 86 L N 6.758 127.952 121.223 -0.047 0.000 2.380 86 L HA 0.346 4.685 4.340 -0.001 0.000 0.273 86 L C -0.553 176.283 176.870 -0.057 0.000 1.138 86 L CA 0.364 55.183 54.840 -0.034 0.000 0.832 86 L CB 0.616 42.665 42.059 -0.016 0.000 1.124 86 L HN 0.676 nan 8.230 nan 0.000 0.454 87 C N 5.815 125.107 119.300 -0.013 0.000 2.239 87 C HA 0.609 5.068 4.460 -0.001 0.000 0.325 87 C C 0.287 175.299 174.990 0.036 0.000 1.231 87 C CA -1.050 57.982 59.018 0.024 0.000 1.652 87 C CB -0.172 27.667 27.740 0.165 0.000 2.284 87 C HN 0.682 nan 8.230 nan 0.000 0.499 88 V N 1.626 121.548 119.914 0.014 0.000 2.975 88 V HA 0.628 4.748 4.120 -0.001 0.000 0.318 88 V C -0.300 175.812 176.094 0.031 0.000 1.077 88 V CA -0.843 61.455 62.300 -0.002 0.000 1.000 88 V CB 1.440 33.222 31.823 -0.067 0.000 1.066 88 V HN 0.797 nan 8.190 nan 0.000 0.452 89 K N 1.674 122.082 120.400 0.014 0.000 2.144 89 K HA 0.721 5.040 4.320 -0.001 0.000 0.270 89 K C 0.159 176.778 176.600 0.032 0.000 1.005 89 K CA -0.141 56.170 56.287 0.040 0.000 0.932 89 K CB 1.454 33.970 32.500 0.027 0.000 1.021 89 K HN 1.150 nan 8.250 nan 0.000 0.462 90 A N 3.059 125.923 122.820 0.073 0.000 2.462 90 A HA 0.119 4.438 4.320 -0.001 0.000 0.243 90 A C -0.495 177.127 177.584 0.064 0.000 1.076 90 A CA -0.091 52.002 52.037 0.093 0.000 0.773 90 A CB 0.435 19.519 19.000 0.139 0.000 1.010 90 A HN 0.615 nan 8.150 nan 0.000 0.493 91 Q N 0.695 120.534 119.800 0.064 0.000 2.301 91 Q HA 0.325 4.664 4.340 -0.001 0.000 0.267 91 Q C 0.725 176.787 176.000 0.104 0.000 1.035 91 Q CA -0.936 54.887 55.803 0.034 0.000 0.856 91 Q CB 1.575 30.285 28.738 -0.048 0.000 1.337 91 Q HN 0.805 nan 8.270 nan 0.000 0.450 92 R N 0.896 121.445 120.500 0.082 0.000 2.080 92 R HA -0.102 4.237 4.340 -0.001 0.000 0.236 92 R C 0.390 176.780 176.300 0.150 0.000 1.137 92 R CA 1.183 57.357 56.100 0.124 0.000 0.943 92 R CB -0.192 30.151 30.300 0.071 0.000 0.846 92 R HN 0.613 nan 8.270 nan 0.000 0.431 93 N N 0.158 118.870 118.700 0.020 0.000 2.400 93 N HA 0.140 4.879 4.740 -0.001 0.000 0.288 93 N C -2.130 173.234 175.510 -0.243 0.000 1.024 93 N CA -1.663 51.334 53.050 -0.088 0.000 0.894 93 N CB 2.149 40.598 38.487 -0.062 0.000 1.173 93 N HN -0.251 nan 8.380 nan 0.000 0.487 94 P HA -0.105 nan 4.420 nan 0.000 0.223 94 P C 0.437 177.527 177.300 -0.350 0.000 1.144 94 P CA 0.726 63.434 63.100 -0.652 0.000 0.783 94 P CB 0.211 31.156 31.700 -1.258 0.000 0.771 95 A N -0.165 122.514 122.820 -0.235 0.000 2.015 95 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 95 A C 1.775 179.284 177.584 -0.125 0.000 1.163 95 A CA 1.609 53.570 52.037 -0.127 0.000 0.646 95 A CB -0.991 17.956 19.000 -0.089 0.000 0.806 95 A HN 0.091 nan 8.150 nan 0.000 0.448 96 D N -0.430 119.881 120.400 -0.149 0.000 2.317 96 D HA 0.046 4.686 4.640 -0.001 0.000 0.211 96 D C 0.301 176.475 176.300 -0.211 0.000 0.966 96 D CA 0.187 54.103 54.000 -0.141 0.000 0.876 96 D CB -0.096 40.640 40.800 -0.106 0.000 0.927 96 D HN 0.156 nan 8.370 nan 0.000 0.519 97 L N 2.028 123.061 121.223 -0.316 0.000 2.426 97 L HA 0.134 4.473 4.340 -0.001 0.000 0.271 97 L C -1.775 174.733 176.870 -0.602 0.000 1.169 97 L CA -1.460 53.040 54.840 -0.567 0.000 0.836 97 L CB 0.044 41.544 42.059 -0.931 0.000 1.112 97 L HN -0.114 nan 8.230 nan 0.000 0.465 98 P HA 0.076 nan 4.420 nan 0.000 0.211 98 P C 0.441 177.628 177.300 -0.189 0.000 1.833 98 P CA -0.084 62.836 63.100 -0.300 0.000 0.938 98 P CB -0.292 31.281 31.700 -0.212 0.000 1.808 99 W N 0.861 122.163 121.300 0.003 0.000 2.379 99 W HA -0.048 4.611 4.660 -0.001 0.000 0.307 99 W C 2.522 179.036 176.519 -0.008 0.000 1.200 99 W CA 0.883 58.230 57.345 0.003 0.000 1.297 99 W CB -1.286 28.180 29.460 0.011 0.000 1.140 99 W HN 0.137 nan 8.180 nan 0.000 0.507 100 G N 0.803 109.720 108.800 0.196 0.000 2.440 100 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 100 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 100 G C 1.620 176.558 174.900 0.063 0.000 1.154 100 G CA 1.033 46.193 45.100 0.100 0.000 0.767 100 G HN 0.011 nan 8.290 nan 0.000 0.552 101 K N -0.249 120.175 120.400 0.039 0.000 2.103 101 K HA 0.092 4.412 4.320 -0.001 0.000 0.204 101 K C 2.370 178.989 176.600 0.032 0.000 1.052 101 K CA 0.400 56.698 56.287 0.019 0.000 0.945 101 K CB -0.460 32.034 32.500 -0.010 0.000 0.722 101 K HN 0.241 nan 8.250 nan 0.000 0.443 102 L N -0.090 121.168 121.223 0.057 0.000 2.291 102 L HA 0.042 4.381 4.340 -0.001 0.000 0.214 102 L C 1.276 178.200 176.870 0.090 0.000 1.120 102 L CA 1.453 56.339 54.840 0.077 0.000 0.799 102 L CB -0.816 41.315 42.059 0.120 0.000 0.925 102 L HN 0.490 nan 8.230 nan 0.000 0.446 103 G N -0.977 107.881 108.800 0.097 0.000 2.137 103 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.237 103 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.237 103 G C 0.220 175.171 174.900 0.086 0.000 1.002 103 G CA 0.128 45.274 45.100 0.076 0.000 0.702 103 G HN 0.121 nan 8.290 nan 0.000 0.515 104 V N 0.523 120.518 119.914 0.135 0.000 2.455 104 V HA 0.350 4.470 4.120 -0.001 0.000 0.273 104 V C 1.388 177.467 176.094 -0.026 0.000 1.045 104 V CA 0.942 63.293 62.300 0.086 0.000 0.976 104 V CB 1.562 33.481 31.823 0.160 0.000 0.993 104 V HN 0.544 nan 8.190 nan 0.000 0.475 105 E N 3.782 123.933 120.200 -0.081 0.000 2.127 105 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 105 E C -0.398 175.909 176.600 -0.489 0.000 0.964 105 E CA 0.260 56.500 56.400 -0.268 0.000 0.832 105 E CB 0.320 29.856 29.700 -0.273 0.000 0.790 105 E HN 0.698 nan 8.360 nan 0.000 0.465 106 Y N 0.292 120.480 120.300 -0.186 0.000 2.328 106 Y HA 0.412 4.962 4.550 -0.001 0.000 0.337 106 Y C -0.494 175.186 175.900 -0.368 0.000 0.966 106 Y CA -0.835 57.127 58.100 -0.230 0.000 1.136 106 Y CB 1.923 40.285 38.460 -0.165 0.000 1.170 106 Y HN -0.180 nan 8.280 nan 0.000 0.470 107 V N 6.047 125.752 119.914 -0.349 0.000 2.417 107 V HA 0.500 4.619 4.120 -0.001 0.000 0.291 107 V C -0.495 175.407 176.094 -0.320 0.000 1.024 107 V CA -0.842 61.133 62.300 -0.542 0.000 0.861 107 V CB 0.956 32.176 31.823 -1.005 0.000 0.985 107 V HN 0.692 nan 8.190 nan 0.000 0.436 108 I N 5.809 126.241 120.570 -0.231 0.000 2.291 108 I HA 0.312 4.482 4.170 -0.001 0.000 0.292 108 I C 0.074 176.135 176.117 -0.093 0.000 1.064 108 I CA -0.200 61.022 61.300 -0.129 0.000 1.269 108 I CB 1.110 39.064 38.000 -0.075 0.000 1.418 108 I HN 0.635 nan 8.210 nan 0.000 0.485 109 E N 5.377 125.529 120.200 -0.080 0.000 1.996 109 E HA 0.121 4.470 4.350 -0.001 0.000 0.280 109 E C 0.423 177.083 176.600 0.100 0.000 1.092 109 E CA -0.218 56.195 56.400 0.021 0.000 0.862 109 E CB 0.506 30.231 29.700 0.042 0.000 1.066 109 E HN 0.558 nan 8.360 nan 0.000 0.396 110 S N 1.162 116.938 115.700 0.126 0.000 2.749 110 S HA 0.003 4.472 4.470 -0.001 0.000 0.246 110 S C 1.307 175.983 174.600 0.127 0.000 1.023 110 S CA 0.152 58.423 58.200 0.119 0.000 1.012 110 S CB -0.089 63.167 63.200 0.094 0.000 0.942 110 S HN 0.468 nan 8.310 nan 0.000 0.531 111 T N -1.591 113.062 114.554 0.165 0.000 2.896 111 T HA 0.338 4.687 4.350 -0.001 0.000 0.263 111 T C 1.932 176.666 174.700 0.055 0.000 1.050 111 T CA 1.432 63.608 62.100 0.127 0.000 1.140 111 T CB -0.859 68.109 68.868 0.166 0.000 0.877 111 T HN 1.350 nan 8.240 nan 0.000 0.457 112 G N 0.769 109.604 108.800 0.059 0.000 2.199 112 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.254 112 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.254 112 G C 0.611 175.476 174.900 -0.058 0.000 0.982 112 G CA 0.349 45.460 45.100 0.017 0.000 0.632 112 G HN 0.533 nan 8.290 nan 0.000 0.529 113 L N -0.543 120.565 121.223 -0.191 0.000 2.529 113 L HA 0.498 4.838 4.340 -0.001 0.000 0.223 113 L C 0.878 177.379 176.870 -0.615 0.000 1.113 113 L CA 0.832 55.399 54.840 -0.456 0.000 0.861 113 L CB 0.051 41.701 42.059 -0.681 0.000 1.012 113 L HN 0.200 nan 8.230 nan 0.000 0.461 114 F N -1.829 118.182 119.950 0.101 0.000 2.831 114 F HA 0.259 4.786 4.527 -0.001 0.000 0.355 114 F C 1.620 177.482 175.800 0.103 0.000 1.341 114 F CA -0.328 57.738 58.000 0.110 0.000 1.201 114 F CB -0.578 38.519 39.000 0.161 0.000 1.058 114 F HN -0.239 nan 8.300 nan 0.000 0.514 115 T N 0.212 114.864 114.554 0.163 0.000 2.995 115 T HA 0.079 4.428 4.350 -0.001 0.000 0.269 115 T C 1.271 176.044 174.700 0.121 0.000 1.091 115 T CA 0.800 62.973 62.100 0.122 0.000 1.128 115 T CB -0.066 68.842 68.868 0.067 0.000 0.891 115 T HN 0.327 nan 8.240 nan 0.000 0.492 116 A N 1.181 124.080 122.820 0.132 0.000 2.401 116 A HA 0.356 4.675 4.320 -0.001 0.000 0.259 116 A C 1.473 179.136 177.584 0.131 0.000 1.103 116 A CA -0.395 51.711 52.037 0.115 0.000 0.789 116 A CB 0.373 19.435 19.000 0.103 0.000 1.035 116 A HN 0.332 nan 8.150 nan 0.000 0.491 117 K N 1.986 122.450 120.400 0.105 0.000 2.074 117 K HA -0.223 4.096 4.320 -0.001 0.000 0.209 117 K C 1.905 178.569 176.600 0.107 0.000 1.048 117 K CA 1.907 58.258 56.287 0.106 0.000 0.926 117 K CB -0.233 32.320 32.500 0.089 0.000 0.713 117 K HN 0.792 nan 8.250 nan 0.000 0.444 118 A N 0.753 123.630 122.820 0.094 0.000 1.898 118 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 118 A C 2.307 179.942 177.584 0.085 0.000 1.181 118 A CA 1.726 53.812 52.037 0.081 0.000 0.620 118 A CB -0.744 18.297 19.000 0.069 0.000 0.819 118 A HN 0.487 nan 8.150 nan 0.000 0.442 119 A N -0.150 122.744 122.820 0.123 0.000 1.898 119 A HA 0.199 4.518 4.320 -0.001 0.000 0.216 119 A C 2.441 180.072 177.584 0.078 0.000 1.181 119 A CA 1.943 54.074 52.037 0.156 0.000 0.620 119 A CB -0.925 18.272 19.000 0.328 0.000 0.819 119 A HN 1.058 nan 8.150 nan 0.000 0.442 120 A N -0.531 122.388 122.820 0.164 0.000 2.066 120 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 120 A C 1.769 179.455 177.584 0.170 0.000 1.157 120 A CA 1.354 53.518 52.037 0.212 0.000 0.670 120 A CB -0.431 18.722 19.000 0.254 0.000 0.804 120 A HN 0.626 nan 8.150 nan 0.000 0.453 121 E N -0.425 119.836 120.200 0.100 0.000 2.338 121 E HA -0.090 4.260 4.350 -0.001 0.000 0.197 121 E C 1.997 178.616 176.600 0.031 0.000 1.007 121 E CA 0.453 56.901 56.400 0.080 0.000 0.849 121 E CB -0.266 29.477 29.700 0.071 0.000 0.774 121 E HN 0.648 nan 8.360 nan 0.000 0.506 122 G N 0.819 109.585 108.800 -0.056 0.000 2.469 122 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.220 122 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.220 122 G C 1.204 176.045 174.900 -0.098 0.000 1.136 122 G CA 0.856 45.873 45.100 -0.139 0.000 0.759 122 G HN 0.357 nan 8.290 nan 0.000 0.562 123 H N -0.088 118.998 119.070 0.028 0.000 2.390 123 H HA -0.049 4.507 4.556 -0.001 0.000 0.298 123 H C 2.680 178.088 175.328 0.133 0.000 1.106 123 H CA 1.261 57.408 56.048 0.164 0.000 1.297 123 H CB -0.184 29.617 29.762 0.064 0.000 1.375 123 H HN 0.257 nan 8.280 nan 0.000 0.509 124 L N 0.480 121.792 121.223 0.148 0.000 2.093 124 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 124 L C 2.519 179.419 176.870 0.051 0.000 1.085 124 L CA 1.314 56.192 54.840 0.064 0.000 0.755 124 L CB -0.222 41.849 42.059 0.019 0.000 0.904 124 L HN 0.066 nan 8.230 nan 0.000 0.435 125 R N -1.027 119.497 120.500 0.041 0.000 2.235 125 R HA 0.025 4.365 4.340 -0.001 0.000 0.213 125 R C 1.937 178.255 176.300 0.029 0.000 1.059 125 R CA 0.823 56.933 56.100 0.016 0.000 0.997 125 R CB -0.475 29.819 30.300 -0.009 0.000 0.884 125 R HN 0.368 nan 8.270 nan 0.000 0.462 126 G N -0.815 108.036 108.800 0.086 0.000 2.985 126 G HA2 0.229 4.189 3.960 -0.001 0.000 0.209 126 G HA3 0.229 4.189 3.960 -0.001 0.000 0.209 126 G C 0.830 175.837 174.900 0.177 0.000 1.165 126 G CA 0.373 45.530 45.100 0.094 0.000 0.776 126 G HN 0.421 nan 8.290 nan 0.000 0.541 127 G N -1.418 107.478 108.800 0.160 0.000 2.201 127 G HA2 0.134 4.094 3.960 -0.001 0.000 0.212 127 G HA3 0.134 4.094 3.960 -0.001 0.000 0.212 127 G C 0.571 175.540 174.900 0.116 0.000 0.994 127 G CA 0.135 45.311 45.100 0.126 0.000 0.644 127 G HN 1.233 nan 8.290 nan 0.000 0.508 128 A N -0.098 122.807 122.820 0.142 0.000 2.332 128 A HA 0.790 5.110 4.320 -0.001 0.000 0.258 128 A C 1.368 178.885 177.584 -0.111 0.000 1.087 128 A CA 0.365 52.364 52.037 -0.065 0.000 0.802 128 A CB 0.500 19.340 19.000 -0.266 0.000 1.042 128 A HN 0.172 nan 8.150 nan 0.000 0.489 129 R N -0.221 120.147 120.500 -0.220 0.000 2.191 129 R HA 0.185 4.525 4.340 -0.001 0.000 0.196 129 R C -0.314 175.874 176.300 -0.188 0.000 0.991 129 R CA 0.853 56.822 56.100 -0.218 0.000 1.075 129 R CB 0.102 30.248 30.300 -0.255 0.000 1.040 129 R HN 0.617 nan 8.270 nan 0.000 0.526 130 K N 0.856 121.086 120.400 -0.283 0.000 2.375 130 K HA 0.483 4.803 4.320 -0.001 0.000 0.249 130 K C -0.819 175.720 176.600 -0.102 0.000 0.942 130 K CA -0.813 55.404 56.287 -0.117 0.000 0.806 130 K CB 3.053 35.503 32.500 -0.082 0.000 1.227 130 K HN -0.262 nan 8.250 nan 0.000 0.430 131 V N 1.449 121.354 119.914 -0.015 0.000 2.588 131 V HA 0.403 4.522 4.120 -0.001 0.000 0.304 131 V C -0.558 175.525 176.094 -0.018 0.000 1.042 131 V CA -1.032 61.229 62.300 -0.066 0.000 0.877 131 V CB 2.134 33.940 31.823 -0.030 0.000 0.996 131 V HN 0.423 nan 8.190 nan 0.000 0.425 132 V N 5.915 125.794 119.914 -0.058 0.000 2.326 132 V HA 0.448 4.567 4.120 -0.001 0.000 0.281 132 V C -0.054 176.025 176.094 -0.025 0.000 1.015 132 V CA -0.337 61.937 62.300 -0.043 0.000 0.823 132 V CB 1.447 33.222 31.823 -0.080 0.000 1.009 132 V HN 0.707 nan 8.190 nan 0.000 0.436 133 I N 4.439 125.021 120.570 0.020 0.000 2.379 133 I HA 0.131 4.301 4.170 -0.001 0.000 0.290 133 I C 1.103 177.269 176.117 0.081 0.000 1.063 133 I CA 0.243 61.580 61.300 0.062 0.000 1.351 133 I CB 1.370 39.424 38.000 0.090 0.000 1.410 133 I HN 0.702 nan 8.210 nan 0.000 0.505 134 S N 5.445 121.209 115.700 0.106 0.000 3.324 134 S HA 0.674 5.143 4.470 -0.001 0.000 0.229 134 S C 0.040 174.807 174.600 0.278 0.000 1.417 134 S CA -0.372 57.953 58.200 0.208 0.000 1.211 134 S CB -0.222 63.086 63.200 0.180 0.000 1.157 134 S HN 0.772 nan 8.310 nan 0.000 0.491 135 A N 1.028 123.969 122.820 0.202 0.000 2.544 135 A HA 0.726 5.045 4.320 -0.001 0.000 0.291 135 A C -3.369 174.267 177.584 0.086 0.000 1.055 135 A CA -1.461 50.638 52.037 0.104 0.000 0.651 135 A CB 0.021 19.061 19.000 0.067 0.000 1.296 135 A HN 0.326 nan 8.150 nan 0.000 0.431 136 P HA 0.437 nan 4.420 nan 0.000 0.269 136 P C -0.370 176.958 177.300 0.046 0.000 1.209 136 P CA 0.482 63.605 63.100 0.039 0.000 0.776 136 P CB 0.898 32.607 31.700 0.016 0.000 0.876 137 A N 1.910 124.758 122.820 0.046 0.000 2.384 137 A HA 0.735 5.054 4.320 -0.001 0.000 0.312 137 A C -0.017 177.594 177.584 0.045 0.000 1.113 137 A CA -0.290 51.779 52.037 0.054 0.000 0.779 137 A CB 1.099 20.138 19.000 0.065 0.000 1.307 137 A HN 0.535 nan 8.150 nan 0.000 0.436 138 S N -0.567 115.163 115.700 0.051 0.000 2.786 138 S HA 0.754 5.223 4.470 -0.001 0.000 0.307 138 S C 0.857 175.488 174.600 0.053 0.000 1.121 138 S CA 0.134 58.360 58.200 0.044 0.000 0.975 138 S CB 1.007 64.231 63.200 0.039 0.000 1.220 138 S HN 2.661 nan 8.310 nan 0.000 0.550 139 G N -0.623 108.205 108.800 0.047 0.000 2.148 139 G HA2 0.204 4.163 3.960 -0.001 0.000 0.254 139 G HA3 0.204 4.163 3.960 -0.001 0.000 0.254 139 G C 1.221 176.152 174.900 0.051 0.000 0.981 139 G CA 0.550 45.680 45.100 0.051 0.000 0.670 139 G HN 2.418 nan 8.290 nan 0.000 0.528 140 G N -1.313 107.515 108.800 0.046 0.000 2.182 140 G HA2 0.225 4.185 3.960 -0.001 0.000 0.248 140 G HA3 0.225 4.185 3.960 -0.001 0.000 0.248 140 G C 0.677 175.610 174.900 0.056 0.000 1.042 140 G CA 1.003 46.130 45.100 0.046 0.000 0.775 140 G HN 2.297 nan 8.290 nan 0.000 0.501 141 A N -0.387 122.467 122.820 0.056 0.000 2.440 141 A HA 0.633 4.953 4.320 -0.001 0.000 0.251 141 A C 0.734 178.334 177.584 0.028 0.000 1.089 141 A CA 0.475 52.547 52.037 0.059 0.000 0.779 141 A CB 0.482 19.522 19.000 0.066 0.000 1.022 141 A HN 0.713 nan 8.150 nan 0.000 0.492 142 K N 1.604 122.004 120.400 0.001 0.000 2.416 142 K HA 0.259 4.579 4.320 -0.001 0.000 0.283 142 K C -0.342 176.212 176.600 -0.076 0.000 1.037 142 K CA 0.676 56.899 56.287 -0.106 0.000 0.995 142 K CB 0.103 32.359 32.500 -0.406 0.000 0.938 142 K HN 0.590 nan 8.250 nan 0.000 0.475 143 T N 5.802 120.319 114.554 -0.062 0.000 2.749 143 T HA 0.469 4.819 4.350 -0.001 0.000 0.287 143 T C -0.552 174.119 174.700 -0.048 0.000 0.970 143 T CA -0.579 61.500 62.100 -0.034 0.000 0.980 143 T CB 0.239 69.099 68.868 -0.013 0.000 0.924 143 T HN 0.379 nan 8.240 nan 0.000 0.456 144 L N 3.568 124.766 121.223 -0.043 0.000 2.381 144 L HA 0.656 4.996 4.340 -0.001 0.000 0.274 144 L C -0.736 176.100 176.870 -0.056 0.000 0.988 144 L CA -1.063 53.748 54.840 -0.048 0.000 0.824 144 L CB 2.021 44.053 42.059 -0.044 0.000 1.263 144 L HN 0.324 nan 8.230 nan 0.000 0.410 145 V N 4.129 124.007 119.914 -0.060 0.000 2.378 145 V HA 0.376 4.496 4.120 -0.001 0.000 0.288 145 V C 0.373 176.404 176.094 -0.105 0.000 1.016 145 V CA -0.636 61.618 62.300 -0.077 0.000 0.840 145 V CB 1.732 33.518 31.823 -0.062 0.000 0.994 145 V HN 0.659 nan 8.190 nan 0.000 0.431 146 M N 3.345 122.835 119.600 -0.184 0.000 2.252 146 M HA 0.228 4.707 4.480 -0.001 0.000 0.348 146 M C 1.471 177.656 176.300 -0.191 0.000 1.334 146 M CA 1.305 56.403 55.300 -0.337 0.000 1.071 146 M CB -0.320 32.027 32.600 -0.421 0.000 1.763 146 M HN 1.059 nan 8.290 nan 0.000 0.452 147 G N 2.564 111.316 108.800 -0.080 0.000 2.205 147 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.261 147 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.261 147 G C 0.512 175.358 174.900 -0.092 0.000 0.980 147 G CA 0.408 45.520 45.100 0.020 0.000 0.632 147 G HN 0.544 nan 8.290 nan 0.000 0.533 148 V N 0.433 120.240 119.914 -0.180 0.000 2.840 148 V HA 0.239 4.358 4.120 -0.001 0.000 0.234 148 V C 1.507 177.397 176.094 -0.340 0.000 1.159 148 V CA 1.720 63.714 62.300 -0.510 0.000 1.194 148 V CB 0.280 31.898 31.823 -0.340 0.000 0.971 148 V HN 0.697 nan 8.190 nan 0.000 0.494 149 N N 0.120 118.728 118.700 -0.155 0.000 2.217 149 N HA 0.010 4.750 4.740 -0.001 0.000 0.239 149 N C 1.015 176.459 175.510 -0.110 0.000 1.330 149 N CA 0.472 53.456 53.050 -0.110 0.000 0.838 149 N CB -0.804 37.642 38.487 -0.067 0.000 1.287 149 N HN 0.711 nan 8.380 nan 0.000 0.498 150 H N -1.017 117.915 119.070 -0.229 0.000 2.456 150 H HA 0.067 4.622 4.556 -0.001 0.000 0.296 150 H C 0.788 175.980 175.328 -0.228 0.000 1.079 150 H CA 1.460 57.319 56.048 -0.316 0.000 1.322 150 H CB -0.570 28.849 29.762 -0.570 0.000 1.388 150 H HN 0.378 nan 8.280 nan 0.000 0.538 151 H N 0.344 119.101 119.070 -0.522 0.000 2.563 151 H HA 0.016 4.572 4.556 -0.001 0.000 0.272 151 H C 1.182 176.514 175.328 0.008 0.000 1.005 151 H CA 0.598 56.527 56.048 -0.198 0.000 1.171 151 H CB 0.216 29.817 29.762 -0.267 0.000 1.351 151 H HN 0.623 nan 8.280 nan 0.000 0.602 152 E N 0.145 120.404 120.200 0.099 0.000 2.481 152 E HA -0.103 4.246 4.350 -0.001 0.000 0.195 152 E C -0.282 176.437 176.600 0.198 0.000 1.047 152 E CA -0.187 56.282 56.400 0.114 0.000 0.867 152 E CB 0.169 29.899 29.700 0.051 0.000 0.858 152 E HN 0.424 nan 8.360 nan 0.000 0.513 153 Y N 2.443 122.828 120.300 0.141 0.000 2.620 153 Y HA -0.039 4.511 4.550 -0.001 0.000 0.330 153 Y C -0.094 175.966 175.900 0.267 0.000 1.186 153 Y CA -0.055 58.176 58.100 0.218 0.000 1.467 153 Y CB 0.263 38.871 38.460 0.247 0.000 1.262 153 Y HN -0.167 nan 8.280 nan 0.000 0.550 154 N N 8.412 126.947 118.700 -0.276 0.000 2.573 154 N HA 0.235 4.975 4.740 -0.001 0.000 0.262 154 N C -2.399 172.629 175.510 -0.803 0.000 1.029 154 N CA -1.867 50.886 53.050 -0.495 0.000 0.882 154 N CB 1.857 40.135 38.487 -0.349 0.000 1.204 154 N HN 0.379 nan 8.380 nan 0.000 0.519 155 P HA -0.182 nan 4.420 nan 0.000 0.217 155 P C 1.245 178.443 177.300 -0.170 0.000 1.148 155 P CA 1.486 64.342 63.100 -0.408 0.000 0.834 155 P CB 0.278 31.901 31.700 -0.128 0.000 0.783 156 S N -2.449 113.134 115.700 -0.194 0.000 2.501 156 S HA 0.049 4.518 4.470 -0.001 0.000 0.220 156 S C 1.855 176.345 174.600 -0.183 0.000 0.997 156 S CA 0.435 58.604 58.200 -0.051 0.000 0.919 156 S CB -0.302 62.867 63.200 -0.052 0.000 0.778 156 S HN 0.028 nan 8.310 nan 0.000 0.523 157 E N 0.978 120.884 120.200 -0.490 0.000 2.206 157 E HA 0.195 4.545 4.350 -0.001 0.000 0.195 157 E C -0.353 175.759 176.600 -0.814 0.000 0.935 157 E CA 0.321 56.355 56.400 -0.609 0.000 0.875 157 E CB 0.254 29.546 29.700 -0.679 0.000 0.841 157 E HN 0.743 nan 8.360 nan 0.000 0.477 158 H N -0.593 118.147 119.070 -0.550 0.000 2.641 158 H HA 0.302 4.858 4.556 -0.001 0.000 0.295 158 H C -0.290 174.894 175.328 -0.240 0.000 1.070 158 H CA -0.114 55.751 56.048 -0.306 0.000 1.257 158 H CB 0.915 30.662 29.762 -0.024 0.000 1.393 158 H HN 0.230 nan 8.280 nan 0.000 0.464 159 H N 1.068 120.269 119.070 0.217 0.000 3.205 159 H HA 0.231 4.787 4.556 -0.001 0.000 0.252 159 H C -0.268 175.134 175.328 0.123 0.000 1.015 159 H CA -0.127 56.012 56.048 0.151 0.000 1.192 159 H CB 1.216 31.018 29.762 0.067 0.000 1.474 159 H HN 0.250 nan 8.280 nan 0.000 0.484 160 V N 3.024 123.062 119.914 0.207 0.000 2.380 160 V HA 0.329 4.449 4.120 -0.001 0.000 0.286 160 V C -0.285 175.880 176.094 0.118 0.000 1.015 160 V CA -0.882 61.504 62.300 0.144 0.000 0.834 160 V CB 1.542 33.447 31.823 0.137 0.000 1.009 160 V HN 0.189 nan 8.190 nan 0.000 0.428 161 V N 1.861 121.827 119.914 0.086 0.000 3.019 161 V HA 0.936 5.055 4.120 -0.001 0.000 0.317 161 V C -0.133 175.979 176.094 0.030 0.000 1.094 161 V CA -0.626 61.702 62.300 0.047 0.000 1.000 161 V CB 2.201 34.041 31.823 0.028 0.000 1.060 161 V HN 0.742 nan 8.190 nan 0.000 0.443 162 S N 0.804 116.514 115.700 0.017 0.000 2.503 162 S HA 0.462 4.932 4.470 -0.001 0.000 0.301 162 S C 0.148 174.756 174.600 0.014 0.000 1.087 162 S CA -0.488 57.730 58.200 0.030 0.000 1.042 162 S CB 1.349 64.575 63.200 0.043 0.000 1.043 162 S HN 0.962 nan 8.310 nan 0.000 0.489 163 N N 2.905 121.625 118.700 0.034 0.000 2.313 163 N HA 0.413 5.152 4.740 -0.001 0.000 0.207 163 N C 0.647 176.245 175.510 0.147 0.000 1.141 163 N CA 0.757 53.814 53.050 0.011 0.000 0.830 163 N CB -0.191 38.219 38.487 -0.127 0.000 1.008 163 N HN 0.996 nan 8.380 nan 0.000 0.481 164 A N -0.650 122.251 122.820 0.136 0.000 5.949 164 A HA -0.204 4.116 4.320 -0.001 0.000 0.275 164 A C 0.342 178.024 177.584 0.165 0.000 2.055 164 A CA 0.826 52.938 52.037 0.124 0.000 0.713 164 A CB -2.082 16.961 19.000 0.072 0.000 1.146 164 A HN 0.777 nan 8.150 nan 0.000 0.370 165 S N -1.527 114.198 115.700 0.041 0.000 2.704 165 S HA 0.518 4.987 4.470 -0.001 0.000 0.305 165 S C 1.383 175.857 174.600 -0.209 0.000 1.107 165 S CA 0.218 58.316 58.200 -0.170 0.000 0.993 165 S CB 0.997 64.133 63.200 -0.107 0.000 1.110 165 S HN 2.416 nan 8.310 nan 0.000 0.534 166 C N -0.004 119.030 119.300 -0.443 0.000 2.429 166 C HA -0.020 4.440 4.460 -0.001 0.000 0.277 166 C C 2.437 177.376 174.990 -0.084 0.000 1.262 166 C CA 1.320 60.268 59.018 -0.116 0.000 1.733 166 C CB -2.250 25.491 27.740 0.001 0.000 2.010 166 C HN 0.892 nan 8.230 nan 0.000 0.483 167 T N 1.317 115.835 114.554 -0.060 0.000 2.777 167 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 167 T C 1.882 176.426 174.700 -0.259 0.000 1.040 167 T CA 2.309 64.261 62.100 -0.247 0.000 1.141 167 T CB -0.699 68.200 68.868 0.052 0.000 0.868 167 T HN 0.697 nan 8.240 nan 0.000 0.444 168 T N 2.506 116.986 114.554 -0.123 0.000 2.788 168 T HA -0.092 4.258 4.350 -0.001 0.000 0.268 168 T C 1.923 176.566 174.700 -0.096 0.000 1.044 168 T CA 0.848 62.895 62.100 -0.089 0.000 1.139 168 T CB -0.326 68.520 68.868 -0.036 0.000 0.867 168 T HN 0.392 nan 8.240 nan 0.000 0.454 169 N N 0.266 118.925 118.700 -0.069 0.000 2.381 169 N HA -0.067 4.672 4.740 -0.001 0.000 0.182 169 N C 2.068 177.504 175.510 -0.123 0.000 1.025 169 N CA 0.632 53.657 53.050 -0.041 0.000 0.888 169 N CB -0.216 38.323 38.487 0.086 0.000 0.965 169 N HN 0.397 nan 8.380 nan 0.000 0.438 170 C N 0.295 119.416 119.300 -0.299 0.000 2.500 170 C HA 0.072 4.532 4.460 -0.001 0.000 0.279 170 C C 2.639 177.498 174.990 -0.219 0.000 1.288 170 C CA 0.119 58.922 59.018 -0.358 0.000 1.710 170 C CB -1.012 26.190 27.740 -0.897 0.000 2.052 170 C HN 0.344 nan 8.230 nan 0.000 0.488 171 L N 2.116 123.208 121.223 -0.218 0.000 2.072 171 L HA 0.202 4.542 4.340 -0.001 0.000 0.205 171 L C 2.633 179.445 176.870 -0.097 0.000 1.079 171 L CA 2.497 57.252 54.840 -0.142 0.000 0.752 171 L CB -1.088 40.895 42.059 -0.127 0.000 0.906 171 L HN 0.349 nan 8.230 nan 0.000 0.436 172 A N 0.293 123.065 122.820 -0.079 0.000 1.883 172 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 172 A C 0.106 177.688 177.584 -0.004 0.000 1.186 172 A CA 2.066 54.078 52.037 -0.042 0.000 0.624 172 A CB -2.130 16.843 19.000 -0.044 0.000 0.822 172 A HN 0.455 nan 8.150 nan 0.000 0.444 173 P HA -0.147 nan 4.420 nan 0.000 0.216 173 P C 1.368 178.689 177.300 0.034 0.000 1.150 173 P CA 0.881 64.003 63.100 0.037 0.000 0.837 173 P CB -0.102 31.602 31.700 0.007 0.000 0.786 174 I N -1.060 119.489 120.570 -0.035 0.000 2.142 174 I HA -0.164 4.006 4.170 -0.001 0.000 0.240 174 I C 2.270 178.319 176.117 -0.114 0.000 1.078 174 I CA 1.603 62.845 61.300 -0.096 0.000 1.343 174 I CB -1.537 36.385 38.000 -0.129 0.000 1.046 174 I HN -0.122 nan 8.210 nan 0.000 0.405 175 V N 0.696 120.550 119.914 -0.101 0.000 2.343 175 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 175 V C 2.613 178.699 176.094 -0.014 0.000 1.051 175 V CA 1.967 64.201 62.300 -0.109 0.000 1.036 175 V CB -1.111 30.663 31.823 -0.082 0.000 0.654 175 V HN 0.500 nan 8.190 nan 0.000 0.451 176 H N -0.081 118.965 119.070 -0.040 0.000 2.319 176 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 176 H C 2.295 177.655 175.328 0.054 0.000 1.092 176 H CA 2.251 58.306 56.048 0.011 0.000 1.302 176 H CB 0.165 29.949 29.762 0.037 0.000 1.373 176 H HN 0.289 nan 8.280 nan 0.000 0.497 177 V N 1.410 121.326 119.914 0.004 0.000 2.343 177 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 177 V C 2.965 179.077 176.094 0.030 0.000 1.051 177 V CA 1.462 63.769 62.300 0.011 0.000 1.036 177 V CB -0.562 31.269 31.823 0.013 0.000 0.654 177 V HN 0.352 nan 8.190 nan 0.000 0.451 178 L N -0.596 120.630 121.223 0.006 0.000 2.079 178 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 178 L C 2.418 179.351 176.870 0.105 0.000 1.081 178 L CA 1.147 56.055 54.840 0.114 0.000 0.752 178 L CB -0.622 41.360 42.059 -0.129 0.000 0.896 178 L HN 0.209 nan 8.230 nan 0.000 0.433 179 V N -0.663 119.240 119.914 -0.017 0.000 2.346 179 V HA -0.169 3.950 4.120 -0.001 0.000 0.244 179 V C 2.458 178.486 176.094 -0.111 0.000 1.037 179 V CA 1.355 63.629 62.300 -0.042 0.000 1.029 179 V CB -0.374 31.427 31.823 -0.036 0.000 0.663 179 V HN 0.336 nan 8.190 nan 0.000 0.454 180 K N 0.093 120.373 120.400 -0.200 0.000 2.211 180 K HA -0.059 4.261 4.320 -0.001 0.000 0.203 180 K C 1.770 178.243 176.600 -0.212 0.000 1.050 180 K CA 0.817 56.951 56.287 -0.255 0.000 0.945 180 K CB -0.258 31.979 32.500 -0.438 0.000 0.732 180 K HN 0.431 nan 8.250 nan 0.000 0.451 181 E N -0.324 119.769 120.200 -0.179 0.000 2.489 181 E HA 0.054 4.403 4.350 -0.001 0.000 0.193 181 E C 0.849 177.120 176.600 -0.550 0.000 1.057 181 E CA 0.457 56.682 56.400 -0.292 0.000 0.866 181 E CB 0.334 29.921 29.700 -0.189 0.000 0.916 181 E HN 0.451 nan 8.360 nan 0.000 0.500 182 G N 0.858 109.431 108.800 -0.378 0.000 2.175 182 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.244 182 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.244 182 G C 0.732 175.461 174.900 -0.284 0.000 0.982 182 G CA 0.280 45.188 45.100 -0.320 0.000 0.641 182 G HN 0.259 nan 8.290 nan 0.000 0.527 183 F N 1.237 121.190 119.950 0.005 0.000 2.163 183 F HA 0.377 4.903 4.527 -0.001 0.000 0.297 183 F C 2.196 178.052 175.800 0.093 0.000 1.094 183 F CA 1.826 59.859 58.000 0.056 0.000 1.290 183 F CB -0.755 38.289 39.000 0.073 0.000 1.017 183 F HN 1.098 nan 8.300 nan 0.000 0.483 184 G N 0.020 108.955 108.800 0.225 0.000 2.846 184 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.660 184 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.660 184 G C -1.239 173.803 174.900 0.236 0.000 1.464 184 G CA -0.574 44.622 45.100 0.161 0.000 0.891 184 G HN 0.289 nan 8.290 nan 0.000 0.552 185 V N 0.968 120.983 119.914 0.169 0.000 2.482 185 V HA 0.468 4.587 4.120 -0.001 0.000 0.295 185 V C 1.033 177.223 176.094 0.160 0.000 1.026 185 V CA 0.334 62.766 62.300 0.219 0.000 0.856 185 V CB 1.311 33.191 31.823 0.095 0.000 1.001 185 V HN 1.046 nan 8.190 nan 0.000 0.424 186 Q N 2.854 122.760 119.800 0.176 0.000 2.061 186 Q HA 0.119 4.459 4.340 -0.001 0.000 0.195 186 Q C 0.194 176.253 176.000 0.099 0.000 0.967 186 Q CA 1.192 57.063 55.803 0.114 0.000 0.829 186 Q CB 0.590 29.388 28.738 0.100 0.000 0.900 186 Q HN 0.820 nan 8.270 nan 0.000 0.450 187 T N -0.881 113.744 114.554 0.118 0.000 2.923 187 T HA 0.680 5.029 4.350 -0.001 0.000 0.311 187 T C -1.003 173.769 174.700 0.120 0.000 1.183 187 T CA -0.345 61.811 62.100 0.093 0.000 1.020 187 T CB 1.866 70.778 68.868 0.073 0.000 1.165 187 T HN 0.323 nan 8.240 nan 0.000 0.482 188 G N 1.060 109.913 108.800 0.087 0.000 2.733 188 G HA2 0.685 4.644 3.960 -0.001 0.000 0.297 188 G HA3 0.685 4.644 3.960 -0.001 0.000 0.297 188 G C -2.067 172.860 174.900 0.045 0.000 1.422 188 G CA -0.667 44.487 45.100 0.089 0.000 0.942 188 G HN 0.714 nan 8.290 nan 0.000 0.510 189 L N 1.734 122.977 121.223 0.035 0.000 2.408 189 L HA 0.661 5.000 4.340 -0.001 0.000 0.268 189 L C -0.181 176.704 176.870 0.026 0.000 0.986 189 L CA -0.773 54.084 54.840 0.028 0.000 0.820 189 L CB 2.544 44.625 42.059 0.036 0.000 1.303 189 L HN 0.499 nan 8.230 nan 0.000 0.411 190 M N 2.195 121.807 119.600 0.020 0.000 2.383 190 M HA 0.535 5.015 4.480 -0.001 0.000 0.325 190 M C -1.333 174.990 176.300 0.039 0.000 1.092 190 M CA -0.064 55.247 55.300 0.018 0.000 0.961 190 M CB 2.026 34.624 32.600 -0.003 0.000 1.672 190 M HN 0.544 nan 8.290 nan 0.000 0.438 191 T N 3.091 117.683 114.554 0.062 0.000 2.824 191 T HA 0.472 4.821 4.350 -0.001 0.000 0.282 191 T C -0.745 174.017 174.700 0.104 0.000 0.993 191 T CA -0.385 61.783 62.100 0.113 0.000 0.967 191 T CB 1.538 70.526 68.868 0.199 0.000 0.960 191 T HN 0.670 nan 8.240 nan 0.000 0.441 192 T N 3.786 118.418 114.554 0.131 0.000 2.771 192 T HA 0.513 4.863 4.350 -0.001 0.000 0.281 192 T C 0.260 175.076 174.700 0.193 0.000 0.982 192 T CA -0.530 61.666 62.100 0.160 0.000 0.978 192 T CB 0.519 69.541 68.868 0.256 0.000 0.930 192 T HN 0.433 nan 8.240 nan 0.000 0.447 193 I N 4.140 124.778 120.570 0.113 0.000 2.291 193 I HA 0.214 4.384 4.170 -0.001 0.000 0.290 193 I C 0.294 176.448 176.117 0.063 0.000 1.050 193 I CA -0.485 60.882 61.300 0.111 0.000 1.245 193 I CB 0.258 38.267 38.000 0.016 0.000 1.405 193 I HN 0.510 nan 8.210 nan 0.000 0.478 194 H N 5.366 124.457 119.070 0.035 0.000 2.505 194 H HA 0.380 4.936 4.556 -0.001 0.000 0.338 194 H C -0.429 174.882 175.328 -0.029 0.000 1.057 194 H CA -0.414 55.626 56.048 -0.013 0.000 1.202 194 H CB 1.900 31.681 29.762 0.032 0.000 1.466 194 H HN 0.458 nan 8.280 nan 0.000 0.499 195 S N 3.953 119.620 115.700 -0.056 0.000 2.563 195 S HA -0.016 4.453 4.470 -0.001 0.000 0.284 195 S C -0.239 174.420 174.600 0.098 0.000 1.331 195 S CA -0.233 57.912 58.200 -0.091 0.000 1.047 195 S CB -0.145 62.912 63.200 -0.239 0.000 0.859 195 S HN 0.462 nan 8.310 nan 0.000 0.514 196 Y N 0.916 121.295 120.300 0.131 0.000 2.511 196 Y HA 0.469 5.018 4.550 -0.000 0.000 0.347 196 Y C 0.826 176.788 175.900 0.102 0.000 1.257 196 Y CA -0.808 57.355 58.100 0.104 0.000 1.469 196 Y CB -0.484 38.015 38.460 0.066 0.000 1.353 196 Y HN 0.600 nan 8.280 nan 0.000 0.617 197 T N -2.362 112.384 114.554 0.320 0.000 2.888 197 T HA 0.681 5.030 4.350 -0.001 0.000 0.288 197 T C 0.950 175.755 174.700 0.174 0.000 1.063 197 T CA -0.619 61.608 62.100 0.212 0.000 1.010 197 T CB 1.362 70.305 68.868 0.126 0.000 1.214 197 T HN 0.954 nan 8.240 nan 0.000 0.533 198 A N 0.906 123.803 122.820 0.128 0.000 1.948 198 A HA -0.066 4.254 4.320 -0.001 0.000 0.220 198 A C 2.383 180.006 177.584 0.064 0.000 1.177 198 A CA 2.622 54.715 52.037 0.094 0.000 0.636 198 A CB -1.912 17.137 19.000 0.081 0.000 0.815 198 A HN 1.217 nan 8.150 nan 0.000 0.449 199 T N -2.074 112.512 114.554 0.054 0.000 3.051 199 T HA -0.030 4.320 4.350 -0.001 0.000 0.269 199 T C 0.982 175.700 174.700 0.030 0.000 1.127 199 T CA 0.907 63.028 62.100 0.035 0.000 1.107 199 T CB -0.295 68.587 68.868 0.022 0.000 0.898 199 T HN 0.629 nan 8.240 nan 0.000 0.517 200 Q N 0.612 120.435 119.800 0.038 0.000 2.308 200 Q HA 0.421 4.761 4.340 -0.001 0.000 0.207 200 Q C -0.322 175.671 176.000 -0.012 0.000 1.035 200 Q CA -0.666 55.148 55.803 0.019 0.000 1.008 200 Q CB 0.627 29.387 28.738 0.037 0.000 1.168 200 Q HN 0.138 nan 8.270 nan 0.000 0.565 201 K N 0.736 121.114 120.400 -0.037 0.000 2.259 201 K HA 0.199 4.519 4.320 -0.001 0.000 0.252 201 K C 0.734 177.280 176.600 -0.089 0.000 0.936 201 K CA -0.209 56.050 56.287 -0.048 0.000 0.810 201 K CB 1.720 34.202 32.500 -0.030 0.000 1.143 201 K HN 0.797 nan 8.250 nan 0.000 0.427 202 T N -1.913 112.589 114.554 -0.086 0.000 2.737 202 T HA -0.068 4.281 4.350 -0.001 0.000 0.265 202 T C 1.268 175.921 174.700 -0.078 0.000 1.038 202 T CA 1.031 63.069 62.100 -0.104 0.000 1.144 202 T CB -0.346 68.479 68.868 -0.072 0.000 0.866 202 T HN 0.429 nan 8.240 nan 0.000 0.434 203 V N -1.204 118.679 119.914 -0.052 0.000 3.046 203 V HA 0.569 4.688 4.120 -0.001 0.000 0.316 203 V C -1.230 174.844 176.094 -0.034 0.000 1.104 203 V CA -1.551 60.725 62.300 -0.039 0.000 1.006 203 V CB 1.524 33.328 31.823 -0.031 0.000 1.058 203 V HN 0.031 nan 8.190 nan 0.000 0.440 204 D N 2.333 122.716 120.400 -0.029 0.000 2.662 204 D HA 0.395 5.035 4.640 -0.001 0.000 0.237 204 D C 0.510 176.789 176.300 -0.035 0.000 1.154 204 D CA 1.628 55.610 54.000 -0.029 0.000 0.861 204 D CB 0.711 41.494 40.800 -0.029 0.000 1.146 204 D HN 1.051 nan 8.370 nan 0.000 0.518 205 G N 0.719 109.498 108.800 -0.035 0.000 3.212 205 G HA2 0.561 4.521 3.960 -0.001 0.000 0.188 205 G HA3 0.561 4.521 3.960 -0.001 0.000 0.188 205 G C -0.914 173.956 174.900 -0.049 0.000 1.254 205 G CA -0.455 44.623 45.100 -0.037 0.000 0.957 205 G HN 0.327 nan 8.290 nan 0.000 0.596 206 V N 0.653 120.543 119.914 -0.041 0.000 2.384 206 V HA 0.623 4.743 4.120 -0.001 0.000 0.287 206 V C -0.132 175.949 176.094 -0.021 0.000 1.020 206 V CA -0.407 61.863 62.300 -0.050 0.000 0.850 206 V CB 1.290 33.085 31.823 -0.047 0.000 0.987 206 V HN 0.703 nan 8.190 nan 0.000 0.436 207 S N 3.740 119.433 115.700 -0.011 0.000 2.386 207 S HA 0.166 4.636 4.470 -0.001 0.000 0.152 207 S C 0.511 175.175 174.600 0.108 0.000 1.511 207 S CA -0.158 58.067 58.200 0.042 0.000 1.246 207 S CB 1.298 64.529 63.200 0.052 0.000 1.338 207 S HN 0.498 nan 8.310 nan 0.000 0.409 208 V N 4.217 124.188 119.914 0.096 0.000 2.469 208 V HA -0.046 4.074 4.120 -0.001 0.000 0.251 208 V C 1.815 178.083 176.094 0.290 0.000 1.064 208 V CA 1.962 64.370 62.300 0.180 0.000 1.066 208 V CB -0.211 31.679 31.823 0.111 0.000 0.667 208 V HN 0.748 nan 8.190 nan 0.000 0.461 209 K N -0.275 120.227 120.400 0.171 0.000 2.404 209 K HA 0.099 4.419 4.320 -0.001 0.000 0.194 209 K C -0.091 176.566 176.600 0.094 0.000 1.023 209 K CA 0.488 56.841 56.287 0.110 0.000 1.094 209 K CB 0.251 32.785 32.500 0.057 0.000 0.841 209 K HN 0.361 nan 8.250 nan 0.000 0.523 210 D N -1.076 119.433 120.400 0.182 0.000 2.668 210 D HA 0.025 4.665 4.640 -0.001 0.000 0.234 210 D C -0.151 176.303 176.300 0.257 0.000 1.349 210 D CA -0.410 53.673 54.000 0.139 0.000 0.889 210 D CB -0.230 40.610 40.800 0.067 0.000 1.520 210 D HN -0.145 nan 8.370 nan 0.000 0.521 211 W N 2.144 123.437 121.300 -0.012 0.000 2.335 211 W HA -0.015 4.645 4.660 0.000 0.000 0.311 211 W C 2.104 178.620 176.519 -0.006 0.000 1.213 211 W CA 0.724 58.065 57.345 -0.008 0.000 1.274 211 W CB -0.528 28.929 29.460 -0.006 0.000 1.148 211 W HN 0.378 nan 8.180 nan 0.000 0.498 212 R N -0.654 119.984 120.500 0.230 0.000 2.096 212 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 212 R C 2.447 178.800 176.300 0.088 0.000 1.127 212 R CA 1.388 57.565 56.100 0.128 0.000 0.968 212 R CB -1.256 29.094 30.300 0.083 0.000 0.861 212 R HN 0.236 nan 8.270 nan 0.000 0.440 213 G N 0.299 109.148 108.800 0.081 0.000 2.498 213 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 213 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 213 G C 1.312 176.239 174.900 0.045 0.000 1.119 213 G CA 0.774 45.906 45.100 0.053 0.000 0.766 213 G HN 0.463 nan 8.290 nan 0.000 0.552 214 G N -0.123 108.709 108.800 0.053 0.000 2.712 214 G HA2 0.068 4.028 3.960 -0.001 0.000 0.212 214 G HA3 0.068 4.028 3.960 -0.001 0.000 0.212 214 G C 0.998 175.901 174.900 0.004 0.000 1.142 214 G CA -0.430 44.682 45.100 0.020 0.000 0.789 214 G HN 0.188 nan 8.290 nan 0.000 0.535 215 R N 0.472 120.983 120.500 0.018 0.000 2.615 215 R HA 0.430 4.770 4.340 -0.001 0.000 0.270 215 R C 0.409 176.707 176.300 -0.003 0.000 1.081 215 R CA -0.316 55.789 56.100 0.009 0.000 1.154 215 R CB 0.171 30.488 30.300 0.029 0.000 1.063 215 R HN 0.071 nan 8.270 nan 0.000 0.519 216 A N 1.341 124.154 122.820 -0.012 0.000 2.553 216 A HA 0.206 4.525 4.320 -0.001 0.000 0.258 216 A C 1.297 178.859 177.584 -0.036 0.000 1.069 216 A CA 0.731 52.749 52.037 -0.033 0.000 0.767 216 A CB -0.085 18.899 19.000 -0.027 0.000 0.997 216 A HN 0.832 nan 8.150 nan 0.000 0.512 217 A N 3.255 126.020 122.820 -0.091 0.000 1.897 217 A HA 0.253 4.572 4.320 -0.001 0.000 0.215 217 A C 2.092 179.622 177.584 -0.089 0.000 1.181 217 A CA 1.648 53.622 52.037 -0.106 0.000 0.620 217 A CB -0.496 18.353 19.000 -0.252 0.000 0.821 217 A HN 1.702 nan 8.150 nan 0.000 0.443 218 A N -0.380 122.330 122.820 -0.182 0.000 2.278 218 A HA 0.372 4.692 4.320 -0.001 0.000 0.212 218 A C 1.288 178.896 177.584 0.040 0.000 1.213 218 A CA 1.044 53.050 52.037 -0.050 0.000 0.840 218 A CB -0.464 18.465 19.000 -0.117 0.000 0.866 218 A HN 1.094 nan 8.150 nan 0.000 0.489 219 V N -4.145 115.782 119.914 0.023 0.000 3.252 219 V HA 0.385 4.505 4.120 -0.001 0.000 0.320 219 V C -0.418 175.703 176.094 0.046 0.000 1.459 219 V CA -0.692 61.629 62.300 0.035 0.000 1.095 219 V CB -0.630 31.203 31.823 0.016 0.000 0.997 219 V HN 0.302 nan 8.190 nan 0.000 0.469 220 N N 0.673 119.410 118.700 0.062 0.000 2.262 220 N HA 0.637 5.376 4.740 -0.001 0.000 0.295 220 N C -1.232 174.338 175.510 0.101 0.000 1.161 220 N CA -0.441 52.652 53.050 0.071 0.000 0.767 220 N CB 2.987 41.511 38.487 0.063 0.000 1.499 220 N HN 0.171 nan 8.380 nan 0.000 0.476 221 I N 2.073 122.706 120.570 0.105 0.000 2.325 221 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 221 I C -0.009 176.213 176.117 0.174 0.000 1.019 221 I CA -0.143 61.245 61.300 0.147 0.000 1.302 221 I CB 0.596 38.670 38.000 0.124 0.000 1.401 221 I HN 0.252 nan 8.210 nan 0.000 0.485 222 I N 8.613 129.296 120.570 0.188 0.000 2.448 222 I HA 0.329 4.498 4.170 -0.001 0.000 0.281 222 I C -2.426 173.745 176.117 0.091 0.000 1.027 222 I CA -2.023 59.357 61.300 0.133 0.000 1.111 222 I CB 1.537 39.594 38.000 0.094 0.000 1.236 222 I HN 0.231 nan 8.210 nan 0.000 0.452 223 P HA 0.123 nan 4.420 nan 0.000 0.271 223 P C -0.589 176.610 177.300 -0.169 0.000 1.218 223 P CA -0.066 62.901 63.100 -0.221 0.000 0.780 223 P CB 0.947 32.532 31.700 -0.190 0.000 0.901 224 S N 0.463 116.017 115.700 -0.244 0.000 2.536 224 S HA 0.518 4.988 4.470 -0.001 0.000 0.271 224 S C -0.560 173.933 174.600 -0.178 0.000 1.134 224 S CA -0.562 57.542 58.200 -0.160 0.000 0.897 224 S CB 0.553 63.681 63.200 -0.120 0.000 1.094 224 S HN 0.514 nan 8.310 nan 0.000 0.473 225 T N 1.270 115.746 114.554 -0.129 0.000 2.795 225 T HA 0.517 4.866 4.350 -0.001 0.000 0.314 225 T C 0.299 174.943 174.700 -0.094 0.000 1.069 225 T CA -0.210 61.826 62.100 -0.107 0.000 1.071 225 T CB 1.013 69.831 68.868 -0.083 0.000 0.988 225 T HN 0.705 nan 8.240 nan 0.000 0.543 226 T N -0.987 113.523 114.554 -0.074 0.000 2.889 226 T HA 0.595 4.945 4.350 -0.001 0.000 0.315 226 T C 0.917 175.593 174.700 -0.040 0.000 1.291 226 T CA -0.128 61.938 62.100 -0.057 0.000 1.028 226 T CB 1.271 70.111 68.868 -0.048 0.000 1.235 226 T HN 0.883 nan 8.240 nan 0.000 0.491 227 G N 0.719 109.499 108.800 -0.033 0.000 3.088 227 G HA2 0.407 4.366 3.960 -0.001 0.000 0.217 227 G HA3 0.407 4.366 3.960 -0.001 0.000 0.217 227 G C 1.494 176.381 174.900 -0.022 0.000 1.159 227 G CA 0.728 45.813 45.100 -0.025 0.000 0.760 227 G HN 0.952 nan 8.290 nan 0.000 0.550 228 A N 1.398 124.204 122.820 -0.023 0.000 1.883 228 A HA 0.206 4.526 4.320 -0.001 0.000 0.217 228 A C 2.740 180.306 177.584 -0.030 0.000 1.186 228 A CA 2.234 54.255 52.037 -0.026 0.000 0.624 228 A CB -0.656 18.328 19.000 -0.026 0.000 0.822 228 A HN 0.662 nan 8.150 nan 0.000 0.444 229 A N -0.591 122.213 122.820 -0.026 0.000 1.930 229 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 229 A C 2.097 179.670 177.584 -0.019 0.000 1.175 229 A CA 1.984 54.005 52.037 -0.025 0.000 0.627 229 A CB -0.401 18.587 19.000 -0.019 0.000 0.815 229 A HN 0.517 nan 8.150 nan 0.000 0.443 230 K N -0.148 120.243 120.400 -0.015 0.000 2.057 230 K HA -0.059 4.261 4.320 -0.001 0.000 0.207 230 K C 2.030 178.624 176.600 -0.009 0.000 1.049 230 K CA 1.290 57.571 56.287 -0.010 0.000 0.931 230 K CB -0.335 32.159 32.500 -0.010 0.000 0.714 230 K HN 0.367 nan 8.250 nan 0.000 0.440 231 A N 0.220 123.033 122.820 -0.012 0.000 2.070 231 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 231 A C 2.104 179.681 177.584 -0.012 0.000 1.159 231 A CA 1.371 53.402 52.037 -0.010 0.000 0.656 231 A CB -0.498 18.496 19.000 -0.010 0.000 0.800 231 A HN 0.163 nan 8.150 nan 0.000 0.453 232 V N -0.105 119.798 119.914 -0.017 0.000 2.568 232 V HA -0.205 3.914 4.120 -0.001 0.000 0.253 232 V C 2.668 178.758 176.094 -0.007 0.000 1.072 232 V CA 1.748 64.037 62.300 -0.017 0.000 1.084 232 V CB -1.210 30.597 31.823 -0.026 0.000 0.676 232 V HN 0.632 nan 8.190 nan 0.000 0.469 233 G N -1.072 107.725 108.800 -0.004 0.000 2.471 233 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.219 233 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.219 233 G C 1.546 176.448 174.900 0.003 0.000 1.125 233 G CA 0.618 45.719 45.100 0.002 0.000 0.775 233 G HN 0.457 nan 8.290 nan 0.000 0.548 234 M N -0.203 119.397 119.600 -0.000 0.000 2.334 234 M HA 0.066 4.545 4.480 -0.001 0.000 0.266 234 M C 2.346 178.643 176.300 -0.005 0.000 1.082 234 M CA 0.598 55.897 55.300 -0.001 0.000 1.141 234 M CB 0.344 32.944 32.600 -0.002 0.000 1.380 234 M HN 0.115 nan 8.290 nan 0.000 0.440 235 V N -0.258 119.651 119.914 -0.008 0.000 2.599 235 V HA 0.037 4.157 4.120 -0.001 0.000 0.245 235 V C 1.052 177.143 176.094 -0.004 0.000 1.046 235 V CA 0.951 63.242 62.300 -0.015 0.000 1.065 235 V CB 0.141 31.949 31.823 -0.025 0.000 0.703 235 V HN 0.318 nan 8.190 nan 0.000 0.464 236 I N 0.767 121.342 120.570 0.009 0.000 2.668 236 I HA 0.250 4.419 4.170 -0.001 0.000 0.276 236 I C -2.077 174.053 176.117 0.022 0.000 1.139 236 I CA -1.472 59.845 61.300 0.030 0.000 1.133 236 I CB 1.756 39.785 38.000 0.048 0.000 1.327 236 I HN 0.089 nan 8.210 nan 0.000 0.520 237 P HA -0.179 nan 4.420 nan 0.000 0.219 237 P C 1.713 179.022 177.300 0.016 0.000 1.146 237 P CA 1.218 64.327 63.100 0.015 0.000 0.808 237 P CB 0.156 31.865 31.700 0.015 0.000 0.779 238 S N -1.172 114.540 115.700 0.019 0.000 2.440 238 S HA -0.155 4.315 4.470 -0.001 0.000 0.238 238 S C 1.753 176.365 174.600 0.020 0.000 1.010 238 S CA 1.814 60.025 58.200 0.019 0.000 0.972 238 S CB -1.940 61.272 63.200 0.019 0.000 0.774 238 S HN 0.322 nan 8.310 nan 0.000 0.501 239 T N -1.961 112.604 114.554 0.019 0.000 3.107 239 T HA 0.186 4.536 4.350 -0.001 0.000 0.249 239 T C 0.526 175.234 174.700 0.015 0.000 1.096 239 T CA -0.119 61.991 62.100 0.017 0.000 1.012 239 T CB -0.392 68.482 68.868 0.009 0.000 0.977 239 T HN 0.369 nan 8.240 nan 0.000 0.527 240 Q N 1.668 121.476 119.800 0.013 0.000 2.269 240 Q HA 0.366 4.706 4.340 -0.001 0.000 0.300 240 Q C 1.440 177.448 176.000 0.013 0.000 1.070 240 Q CA 1.346 57.156 55.803 0.011 0.000 0.957 240 Q CB -0.470 28.275 28.738 0.011 0.000 1.131 240 Q HN 0.600 nan 8.270 nan 0.000 0.377 241 G N 3.980 112.786 108.800 0.011 0.000 2.189 241 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.267 241 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.267 241 G C 0.602 175.512 174.900 0.018 0.000 0.975 241 G CA 0.651 45.758 45.100 0.013 0.000 0.644 241 G HN 0.647 nan 8.290 nan 0.000 0.537 242 K N -1.308 119.104 120.400 0.021 0.000 2.354 242 K HA 0.417 4.736 4.320 -0.001 0.000 0.194 242 K C -0.055 176.562 176.600 0.029 0.000 1.038 242 K CA 0.116 56.420 56.287 0.030 0.000 1.052 242 K CB 0.540 33.062 32.500 0.037 0.000 0.861 242 K HN 0.237 nan 8.250 nan 0.000 0.535 243 L N 0.016 121.249 121.223 0.017 0.000 2.410 243 L HA 0.402 4.742 4.340 -0.001 0.000 0.270 243 L C -0.239 176.634 176.870 0.005 0.000 0.983 243 L CA -0.206 54.641 54.840 0.011 0.000 0.822 243 L CB 1.906 43.965 42.059 -0.001 0.000 1.285 243 L HN -0.188 nan 8.230 nan 0.000 0.409 244 T N 0.777 115.334 114.554 0.005 0.000 2.696 244 T HA 0.957 5.306 4.350 -0.001 0.000 0.291 244 T C -0.676 174.023 174.700 -0.002 0.000 1.095 244 T CA 0.052 62.150 62.100 -0.002 0.000 1.026 244 T CB 1.958 70.823 68.868 -0.004 0.000 1.390 244 T HN 0.886 nan 8.240 nan 0.000 0.513 245 G N 0.410 109.204 108.800 -0.011 0.000 2.427 245 G HA2 0.583 4.542 3.960 -0.001 0.000 0.306 245 G HA3 0.583 4.542 3.960 -0.001 0.000 0.306 245 G C -1.581 173.298 174.900 -0.035 0.000 1.280 245 G CA -0.140 44.954 45.100 -0.010 0.000 0.837 245 G HN 1.026 nan 8.290 nan 0.000 0.482 246 M N -1.052 118.519 119.600 -0.048 0.000 2.813 246 M HA 0.845 5.324 4.480 -0.001 0.000 0.270 246 M C -0.823 175.404 176.300 -0.122 0.000 1.267 246 M CA -0.769 54.458 55.300 -0.122 0.000 0.822 246 M CB 2.100 34.581 32.600 -0.199 0.000 1.671 246 M HN 1.213 nan 8.290 nan 0.000 0.468 247 S N -0.037 115.536 115.700 -0.211 0.000 2.599 247 S HA 0.851 5.321 4.470 -0.001 0.000 0.294 247 S C -1.397 172.992 174.600 -0.353 0.000 1.094 247 S CA -0.670 57.448 58.200 -0.135 0.000 0.931 247 S CB 1.533 64.716 63.200 -0.028 0.000 1.093 247 S HN 0.583 nan 8.310 nan 0.000 0.488 248 F N 0.795 120.777 119.950 0.053 0.000 2.445 248 F HA 0.490 5.016 4.527 -0.001 0.000 0.348 248 F C 0.657 176.503 175.800 0.078 0.000 1.125 248 F CA -0.752 57.279 58.000 0.052 0.000 0.983 248 F CB 1.637 40.662 39.000 0.041 0.000 1.198 248 F HN 0.393 nan 8.300 nan 0.000 0.436 249 R N 2.866 123.486 120.500 0.199 0.000 2.267 249 R HA 0.590 4.930 4.340 -0.001 0.000 0.319 249 R C -0.562 175.861 176.300 0.205 0.000 1.067 249 R CA -0.546 55.665 56.100 0.185 0.000 0.936 249 R CB 1.060 31.434 30.300 0.122 0.000 1.006 249 R HN 0.520 nan 8.270 nan 0.000 0.452 250 V N 0.587 120.619 119.914 0.196 0.000 3.074 250 V HA 0.542 4.662 4.120 -0.001 0.000 0.314 250 V C -2.542 173.674 176.094 0.204 0.000 1.117 250 V CA -2.947 59.456 62.300 0.172 0.000 1.014 250 V CB 2.245 34.140 31.823 0.119 0.000 1.057 250 V HN 0.533 nan 8.190 nan 0.000 0.438 251 P HA 0.220 nan 4.420 nan 0.000 0.232 251 P C -0.235 177.148 177.300 0.138 0.000 1.738 251 P CA 0.422 63.717 63.100 0.325 0.000 0.948 251 P CB -0.793 31.046 31.700 0.232 0.000 1.943 252 T N -2.896 111.571 114.554 -0.145 0.000 2.893 252 T HA 0.462 4.811 4.350 -0.001 0.000 0.291 252 T C -2.301 171.915 174.700 -0.806 0.000 1.028 252 T CA -2.459 59.466 62.100 -0.291 0.000 0.995 252 T CB 2.469 71.249 68.868 -0.145 0.000 1.051 252 T HN -0.162 nan 8.240 nan 0.000 0.470 253 P HA 0.237 nan 4.420 nan 0.000 0.235 253 P C -0.278 176.824 177.300 -0.329 0.000 1.177 253 P CA 0.731 63.464 63.100 -0.612 0.000 0.785 253 P CB 0.204 31.804 31.700 -0.167 0.000 0.885 254 D N -1.798 118.449 120.400 -0.256 0.000 2.648 254 D HA 0.386 5.026 4.640 -0.001 0.000 0.244 254 D C -1.530 174.683 176.300 -0.145 0.000 1.244 254 D CA -0.435 53.466 54.000 -0.166 0.000 0.772 254 D CB 1.602 42.325 40.800 -0.127 0.000 1.379 254 D HN -0.266 nan 8.370 nan 0.000 0.428 255 V N 0.696 120.522 119.914 -0.146 0.000 3.288 255 V HA 0.046 4.166 4.120 -0.001 0.000 0.473 255 V C -0.532 175.420 176.094 -0.236 0.000 0.682 255 V CA 0.140 62.359 62.300 -0.134 0.000 2.015 255 V CB -0.972 30.863 31.823 0.020 0.000 2.472 255 V HN 0.640 nan 8.190 nan 0.000 0.499 256 S N 2.264 117.675 115.700 -0.481 0.000 2.667 256 S HA 0.925 5.394 4.470 -0.001 0.000 0.292 256 S C -0.651 173.692 174.600 -0.428 0.000 1.126 256 S CA -0.287 57.544 58.200 -0.613 0.000 0.881 256 S CB 2.582 65.046 63.200 -1.228 0.000 1.132 256 S HN 1.678 nan 8.310 nan 0.000 0.492 257 V N 1.558 121.291 119.914 -0.301 0.000 2.733 257 V HA 0.618 4.737 4.120 -0.001 0.000 0.306 257 V C -1.316 174.705 176.094 -0.123 0.000 1.084 257 V CA -0.467 61.599 62.300 -0.391 0.000 0.905 257 V CB 1.830 32.959 31.823 -1.157 0.000 1.010 257 V HN 0.683 nan 8.190 nan 0.000 0.424 258 V N 5.196 125.068 119.914 -0.070 0.000 2.465 258 V HA 0.473 4.593 4.120 -0.001 0.000 0.279 258 V C -0.379 175.652 176.094 -0.106 0.000 1.045 258 V CA -0.235 62.039 62.300 -0.044 0.000 0.938 258 V CB 1.727 33.515 31.823 -0.058 0.000 0.986 258 V HN 0.941 nan 8.190 nan 0.000 0.467 259 D N 4.478 124.847 120.400 -0.052 0.000 2.464 259 D HA 0.328 4.968 4.640 -0.001 0.000 0.243 259 D C -0.961 175.340 176.300 0.003 0.000 1.104 259 D CA -0.388 53.592 54.000 -0.034 0.000 0.883 259 D CB 1.331 42.120 40.800 -0.019 0.000 1.050 259 D HN 0.334 nan 8.370 nan 0.000 0.524 260 L N 3.361 124.589 121.223 0.008 0.000 2.272 260 L HA 0.557 4.897 4.340 -0.001 0.000 0.289 260 L C -0.667 176.252 176.870 0.081 0.000 1.032 260 L CA 0.005 54.858 54.840 0.022 0.000 0.810 260 L CB 1.621 43.663 42.059 -0.028 0.000 1.205 260 L HN 0.185 nan 8.230 nan 0.000 0.422 261 T N 6.430 121.017 114.554 0.054 0.000 2.797 261 T HA 0.709 5.059 4.350 -0.001 0.000 0.279 261 T C -0.836 173.870 174.700 0.011 0.000 0.991 261 T CA -0.118 61.966 62.100 -0.027 0.000 0.979 261 T CB 0.728 69.510 68.868 -0.144 0.000 0.943 261 T HN 0.475 nan 8.240 nan 0.000 0.444 262 F N -0.395 119.363 119.950 -0.319 0.000 2.686 262 F HA 0.751 5.278 4.527 -0.001 0.000 0.311 262 F C -0.646 175.014 175.800 -0.233 0.000 1.128 262 F CA -1.329 56.543 58.000 -0.214 0.000 0.946 262 F CB 0.776 39.728 39.000 -0.079 0.000 1.336 262 F HN 0.472 nan 8.300 nan 0.000 0.457 263 T N 0.868 115.282 114.554 -0.232 0.000 2.771 263 T HA 0.827 5.177 4.350 -0.001 0.000 0.281 263 T C -0.001 174.681 174.700 -0.030 0.000 0.982 263 T CA -0.258 61.694 62.100 -0.247 0.000 0.978 263 T CB 1.040 69.891 68.868 -0.030 0.000 0.930 263 T HN 1.137 nan 8.240 nan 0.000 0.447 264 A N 2.385 125.166 122.820 -0.065 0.000 2.346 264 A HA 0.693 5.013 4.320 -0.001 0.000 0.252 264 A C 1.577 179.281 177.584 0.200 0.000 1.089 264 A CA -0.250 51.942 52.037 0.258 0.000 0.797 264 A CB -0.280 18.920 19.000 0.333 0.000 1.047 264 A HN 1.345 nan 8.150 nan 0.000 0.494 265 A N 0.467 123.418 122.820 0.218 0.000 2.218 265 A HA 0.295 4.614 4.320 -0.001 0.000 0.209 265 A C 0.996 178.652 177.584 0.120 0.000 1.168 265 A CA 0.895 53.017 52.037 0.142 0.000 0.804 265 A CB -0.195 18.876 19.000 0.119 0.000 0.834 265 A HN 0.878 nan 8.150 nan 0.000 0.482 266 R N -0.972 119.621 120.500 0.155 0.000 2.836 266 R HA 0.506 4.845 4.340 -0.001 0.000 0.269 266 R C -1.945 174.454 176.300 0.165 0.000 1.010 266 R CA -0.931 55.247 56.100 0.130 0.000 0.930 266 R CB 0.541 30.903 30.300 0.103 0.000 1.218 266 R HN -0.104 nan 8.270 nan 0.000 0.473 267 D N 0.929 121.407 120.400 0.130 0.000 2.458 267 D HA 0.194 4.833 4.640 -0.001 0.000 0.243 267 D C -0.213 176.200 176.300 0.187 0.000 1.146 267 D CA 0.845 54.931 54.000 0.144 0.000 0.877 267 D CB 1.571 42.430 40.800 0.097 0.000 1.176 267 D HN 0.567 nan 8.370 nan 0.000 0.461 268 T N -0.415 114.284 114.554 0.241 0.000 2.606 268 T HA 0.628 4.977 4.350 -0.001 0.000 0.280 268 T C -1.449 173.373 174.700 0.203 0.000 1.074 268 T CA -0.314 61.916 62.100 0.218 0.000 1.140 268 T CB 0.741 69.766 68.868 0.263 0.000 1.631 268 T HN 0.392 nan 8.240 nan 0.000 0.464 269 S N -0.258 115.449 115.700 0.011 0.000 2.570 269 S HA 0.517 4.986 4.470 -0.001 0.000 0.270 269 S C 0.487 174.867 174.600 -0.366 0.000 1.149 269 S CA -0.515 57.685 58.200 -0.000 0.000 0.837 269 S CB 1.134 64.365 63.200 0.051 0.000 1.124 269 S HN 0.641 nan 8.310 nan 0.000 0.465 270 I N 1.652 122.079 120.570 -0.239 0.000 2.361 270 I HA -0.073 4.097 4.170 -0.001 0.000 0.251 270 I C 2.271 178.278 176.117 -0.183 0.000 1.133 270 I CA 1.803 62.921 61.300 -0.304 0.000 1.413 270 I CB -0.591 37.407 38.000 -0.004 0.000 1.073 270 I HN 0.812 nan 8.210 nan 0.000 0.424 271 Q N 0.099 119.849 119.800 -0.084 0.000 2.084 271 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 271 Q C 2.250 178.211 176.000 -0.065 0.000 0.978 271 Q CA 1.859 57.636 55.803 -0.043 0.000 0.844 271 Q CB -0.359 28.379 28.738 0.000 0.000 0.898 271 Q HN 0.574 nan 8.270 nan 0.000 0.426 272 E N -0.063 120.088 120.200 -0.081 0.000 2.072 272 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 272 E C 1.807 178.346 176.600 -0.102 0.000 0.985 272 E CA 0.772 57.170 56.400 -0.003 0.000 0.801 272 E CB -0.030 29.741 29.700 0.120 0.000 0.750 272 E HN 0.343 nan 8.360 nan 0.000 0.452 273 I N 1.043 121.323 120.570 -0.485 0.000 2.179 273 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 273 I C 2.290 178.178 176.117 -0.382 0.000 1.088 273 I CA 1.573 62.434 61.300 -0.733 0.000 1.357 273 I CB -0.260 37.216 38.000 -0.872 0.000 1.051 273 I HN 0.156 nan 8.210 nan 0.000 0.409 274 D N 0.866 121.123 120.400 -0.239 0.000 2.104 274 D HA -0.219 4.420 4.640 -0.001 0.000 0.194 274 D C 2.166 178.397 176.300 -0.115 0.000 0.994 274 D CA 1.625 55.564 54.000 -0.101 0.000 0.830 274 D CB 0.054 40.880 40.800 0.043 0.000 0.959 274 D HN 0.323 nan 8.370 nan 0.000 0.452 275 A N 0.291 123.063 122.820 -0.080 0.000 1.898 275 A HA 0.068 4.388 4.320 -0.001 0.000 0.216 275 A C 2.358 179.909 177.584 -0.055 0.000 1.181 275 A CA 2.017 54.020 52.037 -0.057 0.000 0.620 275 A CB -1.034 17.960 19.000 -0.009 0.000 0.819 275 A HN 0.348 nan 8.150 nan 0.000 0.442 276 A N -0.171 122.646 122.820 -0.005 0.000 1.873 276 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 276 A C 2.167 179.715 177.584 -0.061 0.000 1.186 276 A CA 1.440 53.509 52.037 0.053 0.000 0.616 276 A CB -0.640 18.538 19.000 0.296 0.000 0.823 276 A HN 0.460 nan 8.150 nan 0.000 0.442 277 L N -0.632 120.475 121.223 -0.193 0.000 2.012 277 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 277 L C 2.640 179.373 176.870 -0.227 0.000 1.073 277 L CA 1.976 56.634 54.840 -0.303 0.000 0.748 277 L CB -0.461 41.171 42.059 -0.711 0.000 0.891 277 L HN 0.362 nan 8.230 nan 0.000 0.431 278 K N -0.434 119.799 120.400 -0.279 0.000 2.026 278 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 278 K C 2.266 178.770 176.600 -0.160 0.000 1.048 278 K CA 1.324 57.371 56.287 -0.401 0.000 0.929 278 K CB -0.213 31.916 32.500 -0.619 0.000 0.713 278 K HN 0.161 nan 8.250 nan 0.000 0.439 279 R N 0.824 121.257 120.500 -0.111 0.000 2.083 279 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 279 R C 2.255 178.503 176.300 -0.086 0.000 1.137 279 R CA 1.531 57.603 56.100 -0.047 0.000 0.951 279 R CB -0.263 30.034 30.300 -0.006 0.000 0.851 279 R HN 0.217 nan 8.270 nan 0.000 0.434 280 A N 0.463 123.178 122.820 -0.175 0.000 1.902 280 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 280 A C 2.169 179.521 177.584 -0.387 0.000 1.181 280 A CA 2.039 53.781 52.037 -0.491 0.000 0.623 280 A CB -0.819 17.855 19.000 -0.543 0.000 0.818 280 A HN 0.619 nan 8.150 nan 0.000 0.443 281 S N -0.147 115.460 115.700 -0.156 0.000 2.419 281 S HA -0.161 4.308 4.470 -0.001 0.000 0.233 281 S C 1.676 176.288 174.600 0.019 0.000 1.016 281 S CA 1.590 59.781 58.200 -0.016 0.000 0.974 281 S CB -0.349 62.956 63.200 0.175 0.000 0.786 281 S HN 0.622 nan 8.310 nan 0.000 0.492 282 K N 0.860 121.273 120.400 0.023 0.000 2.365 282 K HA 0.080 4.400 4.320 -0.001 0.000 0.197 282 K C 1.755 178.364 176.600 0.015 0.000 1.042 282 K CA 1.173 57.487 56.287 0.044 0.000 0.987 282 K CB 0.160 32.703 32.500 0.071 0.000 0.779 282 K HN 0.760 nan 8.250 nan 0.000 0.484 283 T N -2.084 112.451 114.554 -0.032 0.000 2.614 283 T HA -0.038 4.311 4.350 -0.001 0.000 0.163 283 T C 1.626 176.344 174.700 0.029 0.000 0.806 283 T CA -0.229 61.884 62.100 0.021 0.000 1.020 283 T CB -0.851 68.068 68.868 0.085 0.000 2.539 283 T HN 0.157 nan 8.240 nan 0.000 0.380 284 Y N 1.115 121.447 120.300 0.053 0.000 2.497 284 Y HA 0.390 4.940 4.550 -0.001 0.000 0.292 284 Y C 1.868 177.819 175.900 0.084 0.000 1.137 284 Y CA 0.322 58.463 58.100 0.070 0.000 1.285 284 Y CB -0.684 37.819 38.460 0.072 0.000 0.991 284 Y HN 0.072 nan 8.280 nan 0.000 0.556 285 M N 1.151 120.575 119.600 -0.294 0.000 2.419 285 M HA 0.160 4.639 4.480 -0.001 0.000 0.252 285 M C 0.275 176.539 176.300 -0.059 0.000 1.143 285 M CA -0.302 54.915 55.300 -0.138 0.000 0.985 285 M CB -0.577 31.892 32.600 -0.219 0.000 1.489 285 M HN 0.164 nan 8.290 nan 0.000 0.484 286 K N 0.952 121.332 120.400 -0.035 0.000 2.511 286 K HA 0.144 4.464 4.320 -0.001 0.000 0.280 286 K C 1.233 177.829 176.600 -0.007 0.000 1.008 286 K CA 1.329 57.612 56.287 -0.006 0.000 1.050 286 K CB 0.225 32.731 32.500 0.010 0.000 0.889 286 K HN 0.536 nan 8.250 nan 0.000 0.484 287 G N 3.699 112.494 108.800 -0.008 0.000 2.234 287 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 287 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 287 G C 0.594 175.478 174.900 -0.028 0.000 0.987 287 G CA 0.351 45.437 45.100 -0.023 0.000 0.625 287 G HN 0.549 nan 8.290 nan 0.000 0.532 288 I N -0.726 119.832 120.570 -0.019 0.000 3.136 288 I HA 0.408 4.578 4.170 -0.001 0.000 0.262 288 I C 0.990 177.114 176.117 0.013 0.000 1.132 288 I CA 0.347 61.636 61.300 -0.018 0.000 1.450 288 I CB -0.675 37.305 38.000 -0.033 0.000 1.315 288 I HN 0.243 nan 8.210 nan 0.000 0.460 289 L N 1.508 122.742 121.223 0.018 0.000 2.296 289 L HA 0.741 5.080 4.340 -0.001 0.000 0.286 289 L C 0.012 176.937 176.870 0.091 0.000 1.023 289 L CA 0.031 54.902 54.840 0.051 0.000 0.812 289 L CB 1.160 43.230 42.059 0.019 0.000 1.223 289 L HN 0.128 nan 8.230 nan 0.000 0.421 290 G N 3.288 112.175 108.800 0.146 0.000 2.932 290 G HA2 0.614 4.573 3.960 -0.001 0.000 0.283 290 G HA3 0.614 4.573 3.960 -0.001 0.000 0.283 290 G C -1.811 173.286 174.900 0.327 0.000 1.336 290 G CA -0.364 44.843 45.100 0.179 0.000 1.056 290 G HN 0.762 nan 8.290 nan 0.000 0.522 291 Y N -2.336 118.060 120.300 0.160 0.000 2.597 291 Y HA 0.793 5.342 4.550 -0.001 0.000 0.340 291 Y C -0.624 175.352 175.900 0.126 0.000 1.097 291 Y CA -1.266 56.950 58.100 0.194 0.000 1.037 291 Y CB 1.703 40.328 38.460 0.275 0.000 1.305 291 Y HN 0.688 nan 8.280 nan 0.000 0.463 292 T N 1.100 115.742 114.554 0.147 0.000 2.887 292 T HA 0.406 4.755 4.350 -0.001 0.000 0.288 292 T C -0.886 173.895 174.700 0.134 0.000 1.021 292 T CA -0.383 61.728 62.100 0.020 0.000 1.000 292 T CB 0.933 69.829 68.868 0.047 0.000 1.034 292 T HN 0.857 nan 8.240 nan 0.000 0.467 293 D N 1.732 122.185 120.400 0.087 0.000 2.571 293 D HA 0.258 4.898 4.640 -0.001 0.000 0.239 293 D C 0.292 176.611 176.300 0.032 0.000 1.267 293 D CA -0.325 53.731 54.000 0.094 0.000 0.823 293 D CB 0.278 41.169 40.800 0.151 0.000 1.056 293 D HN 0.541 nan 8.370 nan 0.000 0.494 294 E N 0.290 120.487 120.200 -0.004 0.000 2.254 294 E HA 0.237 4.587 4.350 -0.001 0.000 0.258 294 E C -0.096 176.491 176.600 -0.022 0.000 1.033 294 E CA -0.793 55.587 56.400 -0.033 0.000 0.893 294 E CB 1.033 30.682 29.700 -0.085 0.000 1.204 294 E HN -0.003 nan 8.360 nan 0.000 0.425 295 E N 1.721 121.901 120.200 -0.034 0.000 2.110 295 E HA 0.153 4.503 4.350 -0.001 0.000 0.300 295 E C -0.430 176.141 176.600 -0.049 0.000 1.278 295 E CA 0.046 56.437 56.400 -0.015 0.000 1.365 295 E CB -0.438 29.254 29.700 -0.014 0.000 1.283 295 E HN 0.278 nan 8.360 nan 0.000 0.490 296 L N 0.955 122.142 121.223 -0.060 0.000 2.379 296 L HA 0.444 4.783 4.340 -0.001 0.000 0.269 296 L C 0.656 177.445 176.870 -0.135 0.000 1.084 296 L CA -0.963 53.759 54.840 -0.197 0.000 0.802 296 L CB 1.159 42.954 42.059 -0.439 0.000 1.175 296 L HN 0.027 nan 8.230 nan 0.000 0.448 297 V N -1.833 117.940 119.914 -0.235 0.000 3.181 297 V HA 0.429 4.549 4.120 -0.001 0.000 0.314 297 V C 0.952 176.846 176.094 -0.333 0.000 1.173 297 V CA -0.020 62.176 62.300 -0.173 0.000 1.052 297 V CB 1.407 33.197 31.823 -0.054 0.000 1.123 297 V HN 0.890 nan 8.190 nan 0.000 0.454 298 S N 0.714 116.298 115.700 -0.194 0.000 2.370 298 S HA -0.187 4.283 4.470 -0.001 0.000 0.226 298 S C 1.987 176.547 174.600 -0.067 0.000 1.033 298 S CA 1.759 59.896 58.200 -0.105 0.000 1.011 298 S CB -1.139 62.160 63.200 0.164 0.000 0.852 298 S HN 1.784 nan 8.310 nan 0.000 0.457 299 A N 2.466 125.222 122.820 -0.107 0.000 1.986 299 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 299 A C 1.842 179.305 177.584 -0.202 0.000 1.171 299 A CA 1.821 53.780 52.037 -0.130 0.000 0.640 299 A CB -0.889 18.038 19.000 -0.120 0.000 0.811 299 A HN 0.580 nan 8.150 nan 0.000 0.451 300 D N -1.191 119.002 120.400 -0.346 0.000 2.348 300 D HA -0.037 4.602 4.640 -0.001 0.000 0.216 300 D C 0.744 176.630 176.300 -0.690 0.000 0.970 300 D CA 0.767 54.439 54.000 -0.546 0.000 0.889 300 D CB -0.264 40.101 40.800 -0.725 0.000 0.912 300 D HN 0.605 nan 8.370 nan 0.000 0.524 301 F N 0.398 120.186 119.950 -0.271 0.000 2.727 301 F HA 0.256 4.782 4.527 -0.001 0.000 0.302 301 F C 1.107 176.853 175.800 -0.089 0.000 1.097 301 F CA -0.425 57.469 58.000 -0.177 0.000 1.330 301 F CB 0.063 38.952 39.000 -0.184 0.000 1.084 301 F HN -0.246 nan 8.300 nan 0.000 0.578 302 I N 1.958 122.523 120.570 -0.008 0.000 2.683 302 I HA -0.106 4.063 4.170 -0.001 0.000 0.286 302 I C 0.324 176.409 176.117 -0.052 0.000 1.175 302 I CA 0.369 61.653 61.300 -0.027 0.000 1.429 302 I CB 0.102 38.032 38.000 -0.116 0.000 1.371 302 I HN 0.315 nan 8.210 nan 0.000 0.569 303 N N 2.686 121.349 118.700 -0.061 0.000 2.850 303 N HA -0.197 4.543 4.740 -0.001 0.000 0.249 303 N C -0.147 175.399 175.510 0.060 0.000 1.060 303 N CA 0.735 53.633 53.050 -0.253 0.000 0.825 303 N CB -1.310 36.988 38.487 -0.315 0.000 1.132 303 N HN 0.667 nan 8.380 nan 0.000 0.564 304 D N 0.573 121.068 120.400 0.158 0.000 2.312 304 D HA 0.169 4.809 4.640 -0.001 0.000 0.252 304 D C 0.834 177.273 176.300 0.232 0.000 1.150 304 D CA -0.172 53.931 54.000 0.171 0.000 0.870 304 D CB 0.539 41.466 40.800 0.211 0.000 1.153 304 D HN 0.031 nan 8.370 nan 0.000 0.457 305 N N 2.430 121.185 118.700 0.092 0.000 2.494 305 N HA -0.026 4.714 4.740 -0.001 0.000 0.182 305 N C 0.147 175.626 175.510 -0.052 0.000 1.076 305 N CA 0.260 53.243 53.050 -0.111 0.000 0.908 305 N CB 0.143 38.400 38.487 -0.383 0.000 0.967 305 N HN 0.291 nan 8.380 nan 0.000 0.449 306 R N -0.262 120.260 120.500 0.037 0.000 2.738 306 R HA 0.186 4.526 4.340 -0.001 0.000 0.268 306 R C 1.413 177.769 176.300 0.093 0.000 1.062 306 R CA 0.101 56.232 56.100 0.053 0.000 1.158 306 R CB 0.319 30.668 30.300 0.082 0.000 1.046 306 R HN -0.038 nan 8.270 nan 0.000 0.493 307 S N -0.647 115.091 115.700 0.063 0.000 2.436 307 S HA -0.003 4.467 4.470 -0.001 0.000 0.228 307 S C 0.336 174.984 174.600 0.079 0.000 1.014 307 S CA 0.748 58.989 58.200 0.070 0.000 0.950 307 S CB 0.183 63.392 63.200 0.014 0.000 0.784 307 S HN 0.508 nan 8.310 nan 0.000 0.504 308 S N 0.141 115.894 115.700 0.088 0.000 2.603 308 S HA 0.576 5.045 4.470 -0.001 0.000 0.274 308 S C -1.785 172.907 174.600 0.153 0.000 1.168 308 S CA -0.676 57.579 58.200 0.092 0.000 0.963 308 S CB 0.488 63.706 63.200 0.031 0.000 1.078 308 S HN 0.097 nan 8.310 nan 0.000 0.477 309 I N 5.575 126.263 120.570 0.196 0.000 2.405 309 I HA 0.323 4.492 4.170 -0.001 0.000 0.280 309 I C -0.484 175.821 176.117 0.315 0.000 1.027 309 I CA -0.536 60.921 61.300 0.262 0.000 1.161 309 I CB 0.857 39.052 38.000 0.326 0.000 1.300 309 I HN 0.666 nan 8.210 nan 0.000 0.463 310 Y N 5.675 126.100 120.300 0.208 0.000 2.526 310 Y HA 0.178 4.728 4.550 -0.001 0.000 0.330 310 Y C 0.274 176.339 175.900 0.275 0.000 1.156 310 Y CA -0.263 57.946 58.100 0.183 0.000 1.419 310 Y CB 0.490 39.030 38.460 0.133 0.000 1.250 310 Y HN 0.546 nan 8.280 nan 0.000 0.540 311 D N 4.556 124.800 120.400 -0.260 0.000 2.479 311 D HA 0.061 4.701 4.640 -0.001 0.000 0.218 311 D C 0.750 176.685 176.300 -0.608 0.000 1.131 311 D CA 0.206 54.105 54.000 -0.168 0.000 0.916 311 D CB 1.238 42.157 40.800 0.199 0.000 1.022 311 D HN 0.777 nan 8.370 nan 0.000 0.515 312 S N 3.817 119.130 115.700 -0.645 0.000 2.356 312 S HA -0.133 4.336 4.470 -0.001 0.000 0.223 312 S C 1.753 176.265 174.600 -0.145 0.000 1.032 312 S CA 0.956 58.857 58.200 -0.498 0.000 1.005 312 S CB 0.120 63.247 63.200 -0.122 0.000 0.867 312 S HN 0.365 nan 8.310 nan 0.000 0.449 313 K N 1.439 121.808 120.400 -0.051 0.000 2.026 313 K HA 0.027 4.347 4.320 -0.001 0.000 0.208 313 K C 2.400 179.012 176.600 0.021 0.000 1.048 313 K CA 1.345 57.637 56.287 0.009 0.000 0.929 313 K CB -1.092 31.428 32.500 0.034 0.000 0.713 313 K HN 0.467 nan 8.250 nan 0.000 0.439 314 A N 0.953 123.789 122.820 0.028 0.000 1.933 314 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 314 A C 2.348 179.954 177.584 0.037 0.000 1.175 314 A CA 2.138 54.203 52.037 0.046 0.000 0.628 314 A CB -0.824 18.220 19.000 0.074 0.000 0.814 314 A HN 0.330 nan 8.150 nan 0.000 0.444 315 T N 0.374 114.939 114.554 0.018 0.000 2.732 315 T HA -0.032 4.317 4.350 -0.001 0.000 0.261 315 T C 1.834 176.591 174.700 0.096 0.000 1.040 315 T CA 1.397 63.550 62.100 0.089 0.000 1.145 315 T CB -0.376 68.616 68.868 0.207 0.000 0.866 315 T HN 0.353 nan 8.240 nan 0.000 0.427 316 L N 0.810 122.078 121.223 0.076 0.000 2.083 316 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 316 L C 2.771 179.680 176.870 0.065 0.000 1.083 316 L CA 1.351 56.235 54.840 0.073 0.000 0.752 316 L CB -0.545 41.550 42.059 0.059 0.000 0.899 316 L HN 0.323 nan 8.230 nan 0.000 0.433 317 Q N -0.497 119.336 119.800 0.055 0.000 2.311 317 Q HA -0.032 4.308 4.340 -0.001 0.000 0.203 317 Q C 0.718 176.751 176.000 0.054 0.000 0.954 317 Q CA 0.627 56.460 55.803 0.050 0.000 0.885 317 Q CB 0.199 28.963 28.738 0.043 0.000 0.963 317 Q HN 0.472 nan 8.270 nan 0.000 0.471 318 N N 0.349 119.088 118.700 0.064 0.000 2.282 318 N HA 0.144 4.884 4.740 -0.001 0.000 0.240 318 N C -0.728 174.833 175.510 0.084 0.000 1.182 318 N CA 0.040 53.129 53.050 0.064 0.000 0.874 318 N CB 0.585 39.105 38.487 0.056 0.000 1.126 318 N HN 0.155 nan 8.380 nan 0.000 0.516 319 N N 0.477 119.237 118.700 0.100 0.000 2.459 319 N HA 0.374 5.113 4.740 -0.001 0.000 0.288 319 N C -0.290 175.279 175.510 0.099 0.000 1.186 319 N CA -0.496 52.632 53.050 0.130 0.000 0.917 319 N CB 2.063 40.671 38.487 0.201 0.000 1.219 319 N HN -0.023 nan 8.380 nan 0.000 0.525 320 L N 2.357 123.632 121.223 0.086 0.000 2.360 320 L HA 0.226 4.565 4.340 -0.001 0.000 0.276 320 L C -1.912 174.986 176.870 0.046 0.000 1.121 320 L CA -1.410 53.454 54.840 0.040 0.000 0.845 320 L CB 0.371 42.427 42.059 -0.006 0.000 1.143 320 L HN 0.254 nan 8.230 nan 0.000 0.452 321 P HA -0.052 nan 4.420 nan 0.000 0.260 321 P C -0.218 177.102 177.300 0.032 0.000 1.172 321 P CA 0.312 63.434 63.100 0.037 0.000 0.760 321 P CB 0.272 31.985 31.700 0.022 0.000 0.773 322 K N -0.877 119.554 120.400 0.052 0.000 3.500 322 K HA -0.239 4.081 4.320 -0.001 0.000 0.313 322 K C 0.418 177.047 176.600 0.048 0.000 1.338 322 K CA 0.744 57.060 56.287 0.049 0.000 0.963 322 K CB -1.223 31.293 32.500 0.027 0.000 1.267 322 K HN 0.502 nan 8.250 nan 0.000 0.448 323 E N 1.344 121.572 120.200 0.046 0.000 2.392 323 E HA 0.064 4.414 4.350 -0.001 0.000 0.264 323 E C 0.655 177.275 176.600 0.032 0.000 1.024 323 E CA 0.425 56.797 56.400 -0.046 0.000 0.903 323 E CB 0.681 30.275 29.700 -0.177 0.000 0.963 323 E HN 0.204 nan 8.360 nan 0.000 0.432 324 R N 2.748 123.217 120.500 -0.051 0.000 2.344 324 R HA 0.292 4.631 4.340 -0.001 0.000 0.209 324 R C 1.116 177.457 176.300 0.069 0.000 0.886 324 R CA -0.026 56.139 56.100 0.110 0.000 1.040 324 R CB 0.557 30.898 30.300 0.068 0.000 1.114 324 R HN 0.324 nan 8.270 nan 0.000 0.547 325 R N -1.222 119.070 120.500 -0.346 0.000 2.561 325 R HA 0.189 4.528 4.340 -0.001 0.000 0.213 325 R C -0.480 175.420 176.300 -0.666 0.000 0.885 325 R CA 0.161 56.092 56.100 -0.281 0.000 1.002 325 R CB 0.449 30.687 30.300 -0.103 0.000 1.432 325 R HN -0.015 nan 8.270 nan 0.000 0.651 326 F N 1.757 121.057 119.950 -1.083 0.000 2.361 326 F HA 0.508 5.035 4.527 -0.001 0.000 0.364 326 F C -1.161 174.065 175.800 -0.956 0.000 1.117 326 F CA -0.734 56.796 58.000 -0.783 0.000 1.071 326 F CB 0.465 39.200 39.000 -0.441 0.000 1.188 326 F HN -0.255 nan 8.300 nan 0.000 0.464 327 F N 4.425 123.994 119.950 -0.635 0.000 2.599 327 F HA 0.453 4.980 4.527 -0.001 0.000 0.311 327 F C -0.631 175.029 175.800 -0.233 0.000 1.076 327 F CA -1.143 56.638 58.000 -0.365 0.000 0.937 327 F CB 1.993 40.767 39.000 -0.375 0.000 1.282 327 F HN 0.228 nan 8.300 nan 0.000 0.460 328 K N 2.958 123.459 120.400 0.169 0.000 2.244 328 K HA 0.752 5.072 4.320 -0.001 0.000 0.260 328 K C -1.637 175.078 176.600 0.192 0.000 0.951 328 K CA -0.333 56.041 56.287 0.144 0.000 0.826 328 K CB 1.233 33.788 32.500 0.092 0.000 1.108 328 K HN 0.736 nan 8.250 nan 0.000 0.433 329 I N 4.149 124.821 120.570 0.171 0.000 2.436 329 I HA 0.254 4.423 4.170 -0.001 0.000 0.289 329 I C -0.758 175.418 176.117 0.098 0.000 1.010 329 I CA -1.268 60.128 61.300 0.159 0.000 1.098 329 I CB 2.149 40.202 38.000 0.088 0.000 1.266 329 I HN 0.285 nan 8.210 nan 0.000 0.434 330 V N 4.758 124.738 119.914 0.109 0.000 2.398 330 V HA 0.500 4.619 4.120 -0.001 0.000 0.286 330 V C -0.065 176.020 176.094 -0.016 0.000 1.026 330 V CA -0.244 62.036 62.300 -0.034 0.000 0.868 330 V CB 1.525 33.293 31.823 -0.093 0.000 0.982 330 V HN 0.773 nan 8.190 nan 0.000 0.443 331 S N 3.817 119.439 115.700 -0.131 0.000 2.546 331 S HA 0.663 5.133 4.470 -0.001 0.000 0.272 331 S C -1.492 172.999 174.600 -0.181 0.000 1.140 331 S CA -0.594 57.571 58.200 -0.059 0.000 0.920 331 S CB 0.908 64.151 63.200 0.073 0.000 1.083 331 S HN 0.553 nan 8.310 nan 0.000 0.476 332 W N 3.440 124.640 121.300 -0.167 0.000 2.415 332 W HA 0.686 5.345 4.660 -0.001 0.000 0.355 332 W C -0.630 175.878 176.519 -0.018 0.000 1.161 332 W CA -0.266 56.890 57.345 -0.315 0.000 1.315 332 W CB 0.882 29.618 29.460 -1.206 0.000 1.261 332 W HN 0.657 nan 8.180 nan 0.000 0.636 333 Y N -0.801 119.520 120.300 0.035 0.000 2.480 333 Y HA 0.254 4.804 4.550 -0.001 0.000 0.329 333 Y C -1.119 174.842 175.900 0.102 0.000 1.127 333 Y CA -2.421 55.718 58.100 0.064 0.000 1.037 333 Y CB 0.385 38.870 38.460 0.041 0.000 1.320 333 Y HN 0.344 nan 8.280 nan 0.000 0.446 334 D N 3.828 124.352 120.400 0.207 0.000 2.359 334 D HA 0.032 4.672 4.640 -0.001 0.000 0.250 334 D C 0.660 177.072 176.300 0.186 0.000 1.264 334 D CA 0.170 54.270 54.000 0.168 0.000 0.911 334 D CB 0.590 41.569 40.800 0.298 0.000 1.056 334 D HN 0.833 nan 8.370 nan 0.000 0.499 335 N N 3.401 122.089 118.700 -0.021 0.000 2.289 335 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 335 N C 0.837 176.473 175.510 0.209 0.000 1.016 335 N CA 0.858 53.948 53.050 0.068 0.000 0.872 335 N CB 0.075 38.430 38.487 -0.221 0.000 0.973 335 N HN 0.546 nan 8.380 nan 0.000 0.433 336 E N -0.232 120.120 120.200 0.254 0.000 2.060 336 E HA -0.004 4.346 4.350 -0.001 0.000 0.189 336 E C 1.596 178.413 176.600 0.363 0.000 0.974 336 E CA 0.363 56.954 56.400 0.319 0.000 0.808 336 E CB -0.095 29.853 29.700 0.413 0.000 0.768 336 E HN 0.395 nan 8.360 nan 0.000 0.453 337 W N 0.983 122.361 121.300 0.131 0.000 2.480 337 W HA 0.004 4.663 4.660 -0.001 0.000 0.299 337 W C 2.147 178.785 176.519 0.199 0.000 1.187 337 W CA 1.251 58.650 57.345 0.090 0.000 1.347 337 W CB -0.025 29.462 29.460 0.044 0.000 1.121 337 W HN 0.132 nan 8.180 nan 0.000 0.533 338 G N -0.339 108.657 108.800 0.325 0.000 2.446 338 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.217 338 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.217 338 G C 1.257 176.242 174.900 0.141 0.000 1.168 338 G CA 1.208 46.428 45.100 0.199 0.000 0.771 338 G HN 0.378 nan 8.290 nan 0.000 0.551 339 Y N 1.911 122.253 120.300 0.069 0.000 2.165 339 Y HA -0.172 4.378 4.550 -0.001 0.000 0.286 339 Y C 3.173 179.031 175.900 -0.070 0.000 1.155 339 Y CA 1.907 60.014 58.100 0.013 0.000 1.164 339 Y CB -0.063 38.430 38.460 0.055 0.000 0.978 339 Y HN 0.241 nan 8.280 nan 0.000 0.513 340 S N -0.577 115.066 115.700 -0.094 0.000 2.370 340 S HA -0.240 4.230 4.470 -0.001 0.000 0.226 340 S C 1.728 176.053 174.600 -0.459 0.000 1.033 340 S CA 1.488 59.489 58.200 -0.331 0.000 1.011 340 S CB -0.580 62.322 63.200 -0.497 0.000 0.852 340 S HN 0.620 nan 8.310 nan 0.000 0.457 341 H N 0.787 119.600 119.070 -0.429 0.000 2.423 341 H HA 0.074 4.629 4.556 -0.001 0.000 0.297 341 H C 2.279 177.423 175.328 -0.307 0.000 1.075 341 H CA 0.975 56.809 56.048 -0.357 0.000 1.342 341 H CB 0.054 29.636 29.762 -0.300 0.000 1.395 341 H HN 0.163 nan 8.280 nan 0.000 0.530 342 R N 0.589 120.962 120.500 -0.213 0.000 2.092 342 R HA -0.068 4.272 4.340 -0.001 0.000 0.231 342 R C 2.521 178.604 176.300 -0.362 0.000 1.119 342 R CA 0.443 56.373 56.100 -0.283 0.000 0.970 342 R CB -0.974 29.150 30.300 -0.293 0.000 0.864 342 R HN 0.167 nan 8.270 nan 0.000 0.440 343 V N 0.779 120.412 119.914 -0.469 0.000 2.287 343 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 343 V C 2.556 178.470 176.094 -0.300 0.000 1.053 343 V CA 1.720 63.779 62.300 -0.401 0.000 1.027 343 V CB -0.523 31.064 31.823 -0.393 0.000 0.646 343 V HN 0.023 nan 8.190 nan 0.000 0.447 344 V N 0.040 119.774 119.914 -0.301 0.000 2.358 344 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 344 V C 2.277 178.229 176.094 -0.236 0.000 1.047 344 V CA 2.094 64.233 62.300 -0.268 0.000 1.035 344 V CB -0.725 30.918 31.823 -0.300 0.000 0.658 344 V HN 0.540 nan 8.190 nan 0.000 0.452 345 D N -0.033 120.232 120.400 -0.226 0.000 2.123 345 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 345 D C 1.966 178.135 176.300 -0.218 0.000 0.992 345 D CA 1.177 55.051 54.000 -0.210 0.000 0.833 345 D CB -0.330 40.336 40.800 -0.223 0.000 0.954 345 D HN 0.329 nan 8.370 nan 0.000 0.455 346 L N 0.673 121.750 121.223 -0.242 0.000 2.017 346 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 346 L C 2.286 179.027 176.870 -0.216 0.000 1.073 346 L CA 1.309 56.019 54.840 -0.217 0.000 0.745 346 L CB -0.580 41.345 42.059 -0.224 0.000 0.894 346 L HN -0.115 nan 8.230 nan 0.000 0.432 347 V N 0.239 120.003 119.914 -0.250 0.000 2.282 347 V HA -0.346 3.774 4.120 -0.001 0.000 0.249 347 V C 2.776 178.641 176.094 -0.381 0.000 1.057 347 V CA 2.243 64.347 62.300 -0.327 0.000 1.032 347 V CB -0.790 30.846 31.823 -0.312 0.000 0.645 347 V HN 0.475 nan 8.190 nan 0.000 0.447 348 R N -0.733 119.603 120.500 -0.274 0.000 2.081 348 R HA -0.208 4.131 4.340 -0.001 0.000 0.235 348 R C 2.302 178.508 176.300 -0.157 0.000 1.131 348 R CA 1.989 57.957 56.100 -0.220 0.000 0.960 348 R CB -0.676 29.531 30.300 -0.156 0.000 0.856 348 R HN 0.709 nan 8.270 nan 0.000 0.436 349 H N 0.877 119.822 119.070 -0.208 0.000 2.326 349 H HA -0.015 4.541 4.556 -0.001 0.000 0.301 349 H C 2.120 177.368 175.328 -0.133 0.000 1.081 349 H CA 1.929 57.896 56.048 -0.135 0.000 1.334 349 H CB -0.122 29.559 29.762 -0.135 0.000 1.385 349 H HN 0.008 nan 8.280 nan 0.000 0.504 350 M N -0.108 119.254 119.600 -0.397 0.000 2.117 350 M HA -0.134 4.346 4.480 -0.001 0.000 0.262 350 M C 2.664 178.873 176.300 -0.151 0.000 1.065 350 M CA 1.484 56.490 55.300 -0.490 0.000 1.114 350 M CB -0.274 31.992 32.600 -0.555 0.000 1.361 350 M HN 0.474 nan 8.290 nan 0.000 0.408 351 A N 0.577 123.227 122.820 -0.282 0.000 1.859 351 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 351 A C 2.313 179.867 177.584 -0.050 0.000 1.198 351 A CA 2.711 54.628 52.037 -0.200 0.000 0.629 351 A CB -1.274 17.495 19.000 -0.386 0.000 0.830 351 A HN 0.578 nan 8.150 nan 0.000 0.446 352 S N -0.868 114.777 115.700 -0.092 0.000 2.399 352 S HA -0.161 4.308 4.470 -0.001 0.000 0.231 352 S C 1.942 176.533 174.600 -0.014 0.000 1.022 352 S CA 1.513 59.689 58.200 -0.039 0.000 0.983 352 S CB -0.258 62.925 63.200 -0.027 0.000 0.803 352 S HN 0.434 nan 8.310 nan 0.000 0.480 353 K N 1.323 121.694 120.400 -0.048 0.000 2.057 353 K HA -0.017 4.303 4.320 -0.001 0.000 0.206 353 K C 1.775 178.431 176.600 0.092 0.000 1.050 353 K CA 1.421 57.723 56.287 0.025 0.000 0.935 353 K CB -0.818 31.714 32.500 0.053 0.000 0.715 353 K HN 0.438 nan 8.250 nan 0.000 0.439 354 D N 0.625 121.118 120.400 0.156 0.000 2.123 354 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 354 D C 2.103 178.461 176.300 0.096 0.000 0.992 354 D CA 1.060 55.157 54.000 0.162 0.000 0.833 354 D CB -0.116 40.835 40.800 0.251 0.000 0.954 354 D HN 0.139 nan 8.370 nan 0.000 0.455 355 R N 0.362 120.910 120.500 0.080 0.000 2.083 355 R HA -0.056 4.283 4.340 -0.001 0.000 0.237 355 R C 2.497 178.820 176.300 0.037 0.000 1.137 355 R CA 1.474 57.605 56.100 0.052 0.000 0.951 355 R CB -0.280 30.042 30.300 0.037 0.000 0.851 355 R HN 0.031 nan 8.270 nan 0.000 0.434 356 S N 0.307 116.028 115.700 0.034 0.000 2.383 356 S HA -0.082 4.388 4.470 -0.001 0.000 0.227 356 S C 1.996 176.608 174.600 0.021 0.000 1.026 356 S CA 1.103 59.318 58.200 0.025 0.000 0.981 356 S CB -0.079 63.137 63.200 0.026 0.000 0.818 356 S HN 0.486 nan 8.310 nan 0.000 0.472 357 A N 1.514 124.349 122.820 0.024 0.000 2.014 357 A HA 0.039 4.358 4.320 -0.001 0.000 0.218 357 A C 2.261 179.853 177.584 0.013 0.000 1.163 357 A CA 1.551 53.596 52.037 0.013 0.000 0.652 357 A CB -0.791 18.213 19.000 0.006 0.000 0.808 357 A HN 0.496 nan 8.150 nan 0.000 0.449 358 R N -0.695 119.818 120.500 0.022 0.000 2.119 358 R HA 0.466 4.806 4.340 -0.001 0.000 0.222 358 R C 1.470 177.777 176.300 0.012 0.000 1.088 358 R CA 1.298 57.409 56.100 0.017 0.000 0.984 358 R CB -2.054 28.260 30.300 0.024 0.000 0.884 358 R HN 0.979 nan 8.270 nan 0.000 0.447 359 L N 0.000 121.231 121.223 0.014 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 359 L CA 0.000 54.846 54.840 0.010 0.000 0.813 359 L CB 0.000 42.066 42.059 0.012 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502