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 1iz5_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFEIVFEGAK EFAQLIDTAS KLIDEAAFKV TEDGISMRAM DPSRVVLIDL DATA SEQUENCE NLPSSIFSKY EVVEPETIGV NLDHLKKILK RGKAKDTLIL KKGEENFLEI DATA SEQUENCE TIQGTATRTF RVPLIDVEEX XXXXPELPFT AKVVVLGEVL KAAVKAASLV DATA SEQUENCE SDSIKFIARE NEFIMKAEGE TQEVEIKLTL EDEGLLDIEV QEETKSAYGV DATA SEQUENCE SYLSDMVKGL GKADEVTIKF GNEMPMQMEY YIRDEGRLTF LLAPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.239 177.300 -0.102 0.000 1.155 2 P CA 0.000 62.966 63.100 -0.223 0.000 0.800 2 P CB 0.000 31.590 31.700 -0.184 0.000 0.726 3 F N -2.236 117.631 119.950 -0.138 0.000 2.741 3 F HA 0.742 5.269 4.527 -0.000 0.000 0.311 3 F C -1.525 174.163 175.800 -0.188 0.000 1.149 3 F CA -0.885 57.003 58.000 -0.187 0.000 0.930 3 F CB 1.814 40.662 39.000 -0.253 0.000 1.312 3 F HN 0.441 nan 8.300 nan 0.000 0.450 4 E N 2.041 122.313 120.200 0.120 0.000 2.283 4 E HA 0.643 4.993 4.350 -0.000 0.000 0.258 4 E C -1.971 174.597 176.600 -0.054 0.000 0.893 4 E CA -0.482 55.945 56.400 0.044 0.000 0.798 4 E CB 1.693 31.384 29.700 -0.015 0.000 1.242 4 E HN 0.729 nan 8.360 nan 0.000 0.414 5 I N 4.110 124.644 120.570 -0.061 0.000 2.465 5 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 5 I C -0.790 175.306 176.117 -0.035 0.000 1.014 5 I CA -1.090 60.072 61.300 -0.229 0.000 1.093 5 I CB 2.067 39.722 38.000 -0.574 0.000 1.267 5 I HN 0.240 nan 8.210 nan 0.000 0.431 6 V N 6.182 126.158 119.914 0.103 0.000 2.540 6 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 6 V C -0.968 175.361 176.094 0.392 0.000 1.035 6 V CA -0.720 61.691 62.300 0.185 0.000 0.873 6 V CB 2.026 33.919 31.823 0.117 0.000 0.992 6 V HN 0.478 nan 8.190 nan 0.000 0.428 7 F N 3.348 123.381 119.950 0.139 0.000 2.507 7 F HA 0.600 5.127 4.527 -0.000 0.000 0.325 7 F C 0.134 175.953 175.800 0.032 0.000 1.116 7 F CA -0.466 57.592 58.000 0.097 0.000 0.930 7 F CB 1.761 40.743 39.000 -0.030 0.000 1.146 7 F HN 0.450 nan 8.300 nan 0.000 0.447 8 E N 4.232 124.128 120.200 -0.507 0.000 2.089 8 E HA 0.474 4.824 4.350 -0.000 0.000 0.284 8 E C 0.114 176.493 176.600 -0.367 0.000 1.023 8 E CA -0.140 56.076 56.400 -0.306 0.000 0.819 8 E CB 1.008 30.558 29.700 -0.250 0.000 1.076 8 E HN 0.930 nan 8.360 nan 0.000 0.396 9 G N 2.296 111.095 108.800 -0.000 0.000 2.867 9 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.182 9 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.182 9 G C 0.756 175.905 174.900 0.415 0.000 1.029 9 G CA -0.162 45.034 45.100 0.160 0.000 1.093 9 G HN 0.520 nan 8.290 nan 0.000 0.585 10 A N 0.728 123.720 122.820 0.287 0.000 1.940 10 A HA -0.044 4.275 4.320 -0.000 0.000 0.219 10 A C 2.402 180.132 177.584 0.244 0.000 1.176 10 A CA 2.267 54.462 52.037 0.263 0.000 0.631 10 A CB -0.204 18.889 19.000 0.155 0.000 0.814 10 A HN 0.516 nan 8.150 nan 0.000 0.446 11 K N -0.108 120.405 120.400 0.190 0.000 2.026 11 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 11 K C 1.999 178.696 176.600 0.163 0.000 1.048 11 K CA 1.925 58.298 56.287 0.144 0.000 0.929 11 K CB -0.337 32.227 32.500 0.107 0.000 0.713 11 K HN 0.723 nan 8.250 nan 0.000 0.439 12 E N -0.886 119.449 120.200 0.225 0.000 2.110 12 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 12 E C 1.973 178.671 176.600 0.163 0.000 0.988 12 E CA 0.817 57.348 56.400 0.218 0.000 0.804 12 E CB -0.176 29.706 29.700 0.303 0.000 0.745 12 E HN 0.240 nan 8.360 nan 0.000 0.458 13 F N 0.808 120.771 119.950 0.020 0.000 2.146 13 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 13 F C 2.120 177.857 175.800 -0.105 0.000 1.096 13 F CA 1.413 59.268 58.000 -0.241 0.000 1.275 13 F CB -0.312 38.443 39.000 -0.409 0.000 1.008 13 F HN 0.099 nan 8.300 nan 0.000 0.480 14 A N -0.170 122.734 122.820 0.141 0.000 1.902 14 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 14 A C 2.106 179.684 177.584 -0.011 0.000 1.181 14 A CA 1.817 53.895 52.037 0.068 0.000 0.623 14 A CB -0.814 18.234 19.000 0.082 0.000 0.818 14 A HN 0.565 nan 8.150 nan 0.000 0.443 15 Q N -1.100 118.699 119.800 -0.001 0.000 2.124 15 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 15 Q C 2.105 178.069 176.000 -0.060 0.000 0.977 15 Q CA 1.425 57.218 55.803 -0.017 0.000 0.850 15 Q CB -0.361 28.383 28.738 0.010 0.000 0.901 15 Q HN 0.612 nan 8.270 nan 0.000 0.429 16 L N 0.726 121.880 121.223 -0.115 0.000 2.017 16 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 16 L C 2.016 178.784 176.870 -0.169 0.000 1.073 16 L CA 1.513 56.261 54.840 -0.154 0.000 0.745 16 L CB -0.399 41.485 42.059 -0.291 0.000 0.894 16 L HN 0.162 nan 8.230 nan 0.000 0.432 17 I N 0.209 120.639 120.570 -0.234 0.000 2.208 17 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 17 I C 2.406 178.505 176.117 -0.030 0.000 1.097 17 I CA 1.776 63.000 61.300 -0.126 0.000 1.363 17 I CB -1.548 36.394 38.000 -0.098 0.000 1.051 17 I HN 0.543 nan 8.210 nan 0.000 0.413 18 D N 0.628 121.010 120.400 -0.029 0.000 2.097 18 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 18 D C 1.817 178.123 176.300 0.009 0.000 0.989 18 D CA 2.003 56.002 54.000 -0.002 0.000 0.827 18 D CB 0.254 41.050 40.800 -0.008 0.000 0.966 18 D HN 0.237 nan 8.370 nan 0.000 0.456 19 T N 0.331 114.883 114.554 -0.005 0.000 2.833 19 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 19 T C 1.855 176.629 174.700 0.124 0.000 1.054 19 T CA 1.336 63.451 62.100 0.025 0.000 1.135 19 T CB -0.203 68.646 68.868 -0.032 0.000 0.869 19 T HN 0.292 nan 8.240 nan 0.000 0.466 20 A N 1.298 124.159 122.820 0.068 0.000 2.169 20 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 20 A C 2.061 179.713 177.584 0.113 0.000 1.153 20 A CA 1.080 53.157 52.037 0.068 0.000 0.756 20 A CB -0.174 18.794 19.000 -0.053 0.000 0.813 20 A HN 0.508 nan 8.150 nan 0.000 0.471 21 S N -1.710 114.048 115.700 0.095 0.000 2.754 21 S HA 0.231 4.701 4.470 -0.000 0.000 0.247 21 S C 0.944 175.587 174.600 0.071 0.000 1.031 21 S CA -0.459 57.792 58.200 0.086 0.000 1.014 21 S CB 0.180 63.425 63.200 0.075 0.000 0.918 21 S HN 0.251 nan 8.310 nan 0.000 0.519 22 K N 1.709 122.151 120.400 0.071 0.000 2.147 22 K HA 0.170 4.490 4.320 -0.000 0.000 0.205 22 K C 1.393 178.007 176.600 0.025 0.000 1.049 22 K CA 0.941 57.245 56.287 0.028 0.000 0.936 22 K CB -0.452 32.046 32.500 -0.003 0.000 0.722 22 K HN 0.486 nan 8.250 nan 0.000 0.446 23 L N 0.828 122.084 121.223 0.056 0.000 2.529 23 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 23 L C 1.120 178.026 176.870 0.062 0.000 1.113 23 L CA -0.073 54.801 54.840 0.057 0.000 0.861 23 L CB -0.044 42.072 42.059 0.095 0.000 1.012 23 L HN 0.061 nan 8.230 nan 0.000 0.461 24 I N -5.353 115.254 120.570 0.061 0.000 2.846 24 I HA 0.443 4.613 4.170 -0.000 0.000 0.307 24 I C -0.301 175.842 176.117 0.044 0.000 1.053 24 I CA -0.733 60.595 61.300 0.048 0.000 1.050 24 I CB 1.870 39.893 38.000 0.038 0.000 1.239 24 I HN -0.245 nan 8.210 nan 0.000 0.439 25 D N 0.854 121.278 120.400 0.040 0.000 2.388 25 D HA 0.157 4.797 4.640 -0.000 0.000 0.208 25 D C 0.245 176.578 176.300 0.055 0.000 1.035 25 D CA 0.933 54.961 54.000 0.046 0.000 0.875 25 D CB 0.760 41.583 40.800 0.039 0.000 0.984 25 D HN 0.600 nan 8.370 nan 0.000 0.508 26 E N 0.126 120.351 120.200 0.042 0.000 2.390 26 E HA 0.650 5.000 4.350 -0.000 0.000 0.277 26 E C -1.823 174.777 176.600 -0.000 0.000 0.939 26 E CA -0.835 55.592 56.400 0.045 0.000 0.769 26 E CB 2.755 32.480 29.700 0.041 0.000 1.251 26 E HN -0.077 nan 8.360 nan 0.000 0.450 27 A N 1.065 123.876 122.820 -0.016 0.000 2.604 27 A HA 0.759 5.079 4.320 -0.000 0.000 0.295 27 A C -1.548 175.918 177.584 -0.196 0.000 1.067 27 A CA -0.056 51.873 52.037 -0.181 0.000 0.683 27 A CB 1.537 20.298 19.000 -0.398 0.000 1.281 27 A HN 0.557 nan 8.150 nan 0.000 0.407 28 A N 1.113 123.789 122.820 -0.241 0.000 2.253 28 A HA 0.705 5.025 4.320 -0.000 0.000 0.316 28 A C -1.044 176.405 177.584 -0.224 0.000 1.327 28 A CA -0.252 51.715 52.037 -0.117 0.000 0.917 28 A CB -0.415 18.552 19.000 -0.055 0.000 1.162 28 A HN 0.683 nan 8.150 nan 0.000 0.535 29 F N 2.818 122.785 119.950 0.028 0.000 2.411 29 F HA 0.323 4.850 4.527 -0.000 0.000 0.355 29 F C 0.763 176.572 175.800 0.015 0.000 1.117 29 F CA -0.249 57.764 58.000 0.022 0.000 1.139 29 F CB 1.479 40.499 39.000 0.033 0.000 1.120 29 F HN 0.317 nan 8.300 nan 0.000 0.493 30 K N 3.942 124.422 120.400 0.134 0.000 2.267 30 K HA 0.376 4.696 4.320 -0.000 0.000 0.282 30 K C -0.786 175.857 176.600 0.070 0.000 1.078 30 K CA -0.372 55.965 56.287 0.083 0.000 0.903 30 K CB 1.508 34.034 32.500 0.043 0.000 1.111 30 K HN 0.321 nan 8.250 nan 0.000 0.475 31 V N 3.818 123.751 119.914 0.032 0.000 2.333 31 V HA 0.262 4.382 4.120 -0.000 0.000 0.274 31 V C 0.672 176.763 176.094 -0.004 0.000 1.028 31 V CA -0.548 61.713 62.300 -0.065 0.000 0.851 31 V CB 0.942 32.569 31.823 -0.327 0.000 1.000 31 V HN 0.889 nan 8.190 nan 0.000 0.456 32 T N 0.499 115.083 114.554 0.050 0.000 2.807 32 T HA 0.461 4.811 4.350 -0.000 0.000 0.277 32 T C 0.793 175.587 174.700 0.157 0.000 1.006 32 T CA -0.414 61.732 62.100 0.076 0.000 1.006 32 T CB 1.915 70.818 68.868 0.057 0.000 1.274 32 T HN 0.387 nan 8.240 nan 0.000 0.569 33 E N 0.159 120.436 120.200 0.129 0.000 2.153 33 E HA -0.113 4.236 4.350 -0.000 0.000 0.194 33 E C 1.335 178.001 176.600 0.110 0.000 0.988 33 E CA 1.629 58.129 56.400 0.167 0.000 0.811 33 E CB -0.320 29.435 29.700 0.093 0.000 0.746 33 E HN 0.620 nan 8.360 nan 0.000 0.466 34 D N -0.803 119.615 120.400 0.029 0.000 2.249 34 D HA 0.143 4.783 4.640 -0.000 0.000 0.205 34 D C 0.924 177.120 176.300 -0.174 0.000 0.962 34 D CA 1.252 55.216 54.000 -0.061 0.000 0.860 34 D CB 0.669 41.456 40.800 -0.022 0.000 0.955 34 D HN 0.267 nan 8.370 nan 0.000 0.505 35 G N -0.297 108.446 108.800 -0.096 0.000 2.333 35 G HA2 0.274 4.234 3.960 -0.000 0.000 0.288 35 G HA3 0.274 4.234 3.960 -0.000 0.000 0.288 35 G C -1.705 173.254 174.900 0.099 0.000 1.286 35 G CA -0.911 44.130 45.100 -0.097 0.000 0.865 35 G HN 0.011 nan 8.290 nan 0.000 0.506 36 I N 1.545 122.200 120.570 0.142 0.000 2.412 36 I HA 0.590 4.760 4.170 -0.000 0.000 0.296 36 I C 0.344 176.551 176.117 0.149 0.000 0.987 36 I CA -0.709 60.679 61.300 0.147 0.000 1.180 36 I CB 1.955 40.064 38.000 0.182 0.000 1.340 36 I HN 0.715 nan 8.210 nan 0.000 0.455 37 S N 7.066 122.840 115.700 0.125 0.000 2.569 37 S HA 0.810 5.280 4.470 -0.000 0.000 0.280 37 S C -0.801 173.817 174.600 0.030 0.000 1.111 37 S CA -0.815 57.427 58.200 0.069 0.000 0.887 37 S CB 2.747 65.962 63.200 0.025 0.000 1.095 37 S HN 0.599 nan 8.310 nan 0.000 0.476 38 M N 1.876 121.439 119.600 -0.063 0.000 2.365 38 M HA 0.561 5.041 4.480 -0.000 0.000 0.287 38 M C -1.958 174.232 176.300 -0.183 0.000 1.154 38 M CA -0.228 54.936 55.300 -0.227 0.000 0.941 38 M CB 2.416 34.713 32.600 -0.506 0.000 1.704 38 M HN 1.076 nan 8.290 nan 0.000 0.479 39 R N 2.811 123.207 120.500 -0.173 0.000 2.628 39 R HA 0.953 5.293 4.340 -0.000 0.000 0.288 39 R C -1.977 174.252 176.300 -0.118 0.000 0.980 39 R CA -0.146 55.881 56.100 -0.122 0.000 0.891 39 R CB 2.134 32.386 30.300 -0.079 0.000 1.188 39 R HN 0.874 nan 8.270 nan 0.000 0.450 40 A N 3.740 126.508 122.820 -0.088 0.000 2.608 40 A HA 0.666 4.986 4.320 -0.000 0.000 0.292 40 A C -1.685 175.888 177.584 -0.018 0.000 1.066 40 A CA -0.809 51.192 52.037 -0.060 0.000 0.676 40 A CB 1.832 20.785 19.000 -0.078 0.000 1.277 40 A HN 0.512 nan 8.150 nan 0.000 0.413 41 M N 2.545 122.144 119.600 -0.003 0.000 2.456 41 M HA 0.297 4.777 4.480 -0.000 0.000 0.324 41 M C -0.388 175.933 176.300 0.035 0.000 1.124 41 M CA -0.569 54.742 55.300 0.019 0.000 0.959 41 M CB 1.598 34.204 32.600 0.010 0.000 1.692 41 M HN 1.004 nan 8.290 nan 0.000 0.444 42 D N 2.941 123.377 120.400 0.060 0.000 2.371 42 D HA 0.145 4.785 4.640 -0.000 0.000 0.242 42 D C -2.079 174.259 176.300 0.064 0.000 1.218 42 D CA -1.054 52.993 54.000 0.078 0.000 0.945 42 D CB 0.634 41.512 40.800 0.130 0.000 1.137 42 D HN 0.227 nan 8.370 nan 0.000 0.464 43 P HA -0.150 nan 4.420 nan 0.000 0.217 43 P C 1.440 178.775 177.300 0.057 0.000 1.148 43 P CA 1.991 65.122 63.100 0.052 0.000 0.828 43 P CB -0.016 31.712 31.700 0.048 0.000 0.783 44 S N -2.230 113.523 115.700 0.088 0.000 2.562 44 S HA 0.091 4.561 4.470 -0.000 0.000 0.221 44 S C 0.820 175.443 174.600 0.039 0.000 0.975 44 S CA -0.009 58.242 58.200 0.085 0.000 0.918 44 S CB -0.566 62.736 63.200 0.170 0.000 0.772 44 S HN -0.152 nan 8.310 nan 0.000 0.531 45 R N -0.666 119.850 120.500 0.026 0.000 3.656 45 R HA -0.083 4.257 4.340 -0.000 0.000 0.297 45 R C 0.322 176.595 176.300 -0.045 0.000 1.166 45 R CA 0.786 56.885 56.100 -0.003 0.000 0.799 45 R CB -2.720 27.579 30.300 -0.002 0.000 1.285 45 R HN 0.432 nan 8.270 nan 0.000 0.477 46 V N -1.673 118.183 119.914 -0.096 0.000 3.523 46 V HA 0.230 4.350 4.120 -0.000 0.000 0.255 46 V C 0.558 176.538 176.094 -0.190 0.000 1.226 46 V CA 1.063 63.221 62.300 -0.235 0.000 1.092 46 V CB 0.963 32.415 31.823 -0.618 0.000 0.817 46 V HN 0.055 nan 8.190 nan 0.000 0.458 47 V N 1.489 121.353 119.914 -0.084 0.000 2.656 47 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 47 V C -0.952 175.179 176.094 0.061 0.000 1.051 47 V CA -0.687 61.615 62.300 0.004 0.000 0.893 47 V CB 2.362 34.225 31.823 0.066 0.000 0.999 47 V HN 0.165 nan 8.190 nan 0.000 0.426 48 L N 5.781 127.050 121.223 0.078 0.000 2.307 48 L HA 0.706 5.046 4.340 -0.000 0.000 0.284 48 L C -0.697 176.223 176.870 0.082 0.000 1.023 48 L CA 0.132 55.007 54.840 0.059 0.000 0.810 48 L CB 1.236 43.314 42.059 0.033 0.000 1.231 48 L HN 0.563 nan 8.230 nan 0.000 0.423 49 I N 4.018 124.603 120.570 0.026 0.000 2.433 49 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 49 I C -1.045 174.983 176.117 -0.148 0.000 1.001 49 I CA -0.413 60.839 61.300 -0.080 0.000 1.119 49 I CB 1.883 39.860 38.000 -0.039 0.000 1.289 49 I HN 0.589 nan 8.210 nan 0.000 0.438 50 D N 5.762 126.026 120.400 -0.227 0.000 2.757 50 D HA 0.599 5.239 4.640 -0.000 0.000 0.249 50 D C -1.698 174.476 176.300 -0.210 0.000 1.168 50 D CA -0.395 53.499 54.000 -0.176 0.000 0.870 50 D CB 1.883 42.610 40.800 -0.122 0.000 1.411 50 D HN 0.281 nan 8.370 nan 0.000 0.525 51 L N 3.800 124.931 121.223 -0.152 0.000 2.381 51 L HA 0.658 4.998 4.340 -0.000 0.000 0.274 51 L C -1.614 175.226 176.870 -0.051 0.000 0.988 51 L CA -0.500 54.269 54.840 -0.118 0.000 0.824 51 L CB 1.683 43.694 42.059 -0.081 0.000 1.263 51 L HN 0.456 nan 8.230 nan 0.000 0.410 52 N N 4.577 123.249 118.700 -0.047 0.000 2.461 52 N HA 0.573 5.313 4.740 -0.000 0.000 0.284 52 N C -1.923 173.605 175.510 0.030 0.000 1.049 52 N CA -0.339 52.710 53.050 -0.000 0.000 0.889 52 N CB 1.113 39.589 38.487 -0.019 0.000 1.365 52 N HN 0.609 nan 8.380 nan 0.000 0.499 53 L N 4.464 125.752 121.223 0.109 0.000 2.366 53 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 53 L C -2.257 174.756 176.870 0.240 0.000 1.010 53 L CA -1.886 53.064 54.840 0.184 0.000 0.879 53 L CB 1.425 43.689 42.059 0.341 0.000 1.228 53 L HN 0.371 nan 8.230 nan 0.000 0.439 54 P HA 0.041 nan 4.420 nan 0.000 0.269 54 P C 0.870 178.200 177.300 0.049 0.000 1.215 54 P CA -0.217 62.901 63.100 0.031 0.000 0.780 54 P CB 0.870 32.573 31.700 0.005 0.000 0.898 55 S N 0.491 116.040 115.700 -0.252 0.000 2.440 55 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 55 S C 1.788 176.401 174.600 0.022 0.000 1.010 55 S CA 1.576 59.507 58.200 -0.448 0.000 0.972 55 S CB -1.570 61.171 63.200 -0.764 0.000 0.774 55 S HN 0.555 nan 8.310 nan 0.000 0.501 56 S N 2.922 118.624 115.700 0.003 0.000 2.419 56 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 56 S C 1.839 176.452 174.600 0.022 0.000 1.016 56 S CA 0.902 59.114 58.200 0.021 0.000 0.974 56 S CB -1.092 62.106 63.200 -0.004 0.000 0.786 56 S HN 0.911 nan 8.310 nan 0.000 0.492 57 I N -2.830 117.736 120.570 -0.007 0.000 3.684 57 I HA 0.418 4.588 4.170 -0.000 0.000 0.304 57 I C -0.534 175.449 176.117 -0.223 0.000 1.278 57 I CA -0.466 60.757 61.300 -0.128 0.000 1.272 57 I CB -0.263 37.648 38.000 -0.147 0.000 1.029 57 I HN 0.011 nan 8.210 nan 0.000 0.458 58 F N 1.398 121.442 119.950 0.156 0.000 2.422 58 F HA 0.343 4.870 4.527 -0.000 0.000 0.333 58 F C 1.806 177.658 175.800 0.087 0.000 1.095 58 F CA -0.489 57.623 58.000 0.187 0.000 1.038 58 F CB 1.780 40.975 39.000 0.325 0.000 1.156 58 F HN -0.043 nan 8.300 nan 0.000 0.483 59 S N 0.594 116.415 115.700 0.202 0.000 2.453 59 S HA -0.014 4.455 4.470 -0.000 0.000 0.231 59 S C 0.390 175.073 174.600 0.139 0.000 1.005 59 S CA 0.392 58.656 58.200 0.106 0.000 0.949 59 S CB -0.078 63.143 63.200 0.035 0.000 0.774 59 S HN 0.635 nan 8.310 nan 0.000 0.510 60 K N -0.668 119.851 120.400 0.199 0.000 2.553 60 K HA 0.395 4.715 4.320 -0.000 0.000 0.250 60 K C -2.466 174.248 176.600 0.190 0.000 0.953 60 K CA -0.743 55.636 56.287 0.153 0.000 0.800 60 K CB 1.626 34.178 32.500 0.087 0.000 1.243 60 K HN 0.203 nan 8.250 nan 0.000 0.435 61 Y N 3.019 123.342 120.300 0.038 0.000 2.400 61 Y HA 0.284 4.834 4.550 -0.000 0.000 0.335 61 Y C -1.559 174.332 175.900 -0.015 0.000 1.066 61 Y CA -0.364 57.719 58.100 -0.029 0.000 1.285 61 Y CB 1.396 39.850 38.460 -0.009 0.000 1.103 61 Y HN 0.562 nan 8.280 nan 0.000 0.490 62 E N 4.838 124.911 120.200 -0.212 0.000 2.182 62 E HA 0.489 4.839 4.350 -0.000 0.000 0.258 62 E C -1.357 175.163 176.600 -0.133 0.000 0.879 62 E CA -0.792 55.553 56.400 -0.092 0.000 0.754 62 E CB 2.286 31.967 29.700 -0.032 0.000 1.162 62 E HN 0.250 nan 8.360 nan 0.000 0.419 63 V N 4.486 124.355 119.914 -0.075 0.000 2.326 63 V HA 0.058 4.178 4.120 -0.000 0.000 0.281 63 V C 1.033 177.145 176.094 0.030 0.000 1.015 63 V CA -0.331 61.957 62.300 -0.019 0.000 0.823 63 V CB 1.144 32.950 31.823 -0.028 0.000 1.009 63 V HN 0.608 nan 8.190 nan 0.000 0.436 64 V N 2.885 122.817 119.914 0.031 0.000 2.270 64 V HA 0.009 4.129 4.120 -0.000 0.000 0.245 64 V C 0.823 176.931 176.094 0.024 0.000 1.043 64 V CA 1.483 63.792 62.300 0.016 0.000 1.014 64 V CB -0.111 31.708 31.823 -0.007 0.000 0.645 64 V HN 0.802 nan 8.190 nan 0.000 0.447 65 E N -0.133 120.089 120.200 0.036 0.000 2.275 65 E HA 0.368 4.718 4.350 -0.000 0.000 0.270 65 E C -2.737 173.903 176.600 0.067 0.000 0.882 65 E CA -2.112 54.310 56.400 0.038 0.000 0.758 65 E CB 2.009 31.719 29.700 0.017 0.000 1.195 65 E HN 0.164 nan 8.360 nan 0.000 0.419 66 P HA 0.080 nan 4.420 nan 0.000 0.268 66 P C -0.500 176.850 177.300 0.083 0.000 1.208 66 P CA 0.290 63.432 63.100 0.071 0.000 0.777 66 P CB 1.306 33.037 31.700 0.051 0.000 0.875 67 E N -1.059 119.204 120.200 0.106 0.000 2.423 67 E HA 0.390 4.740 4.350 -0.000 0.000 0.280 67 E C -1.180 175.488 176.600 0.114 0.000 1.030 67 E CA -0.723 55.746 56.400 0.115 0.000 0.812 67 E CB 1.991 31.792 29.700 0.169 0.000 1.313 67 E HN 0.333 nan 8.360 nan 0.000 0.456 68 T N 1.549 116.164 114.554 0.101 0.000 2.892 68 T HA 0.537 4.887 4.350 -0.000 0.000 0.311 68 T C -0.717 174.055 174.700 0.121 0.000 1.033 68 T CA -0.651 61.511 62.100 0.103 0.000 0.991 68 T CB -0.197 68.710 68.868 0.064 0.000 0.981 68 T HN 0.425 nan 8.240 nan 0.000 0.457 69 I N 2.536 123.213 120.570 0.178 0.000 2.321 69 I HA 0.818 4.988 4.170 -0.000 0.000 0.291 69 I C 0.495 176.741 176.117 0.214 0.000 0.998 69 I CA -1.090 60.318 61.300 0.180 0.000 1.227 69 I CB 1.246 39.369 38.000 0.204 0.000 1.368 69 I HN 0.635 nan 8.210 nan 0.000 0.466 70 G N 6.041 114.927 108.800 0.144 0.000 2.356 70 G HA2 0.596 4.556 3.960 -0.000 0.000 0.298 70 G HA3 0.596 4.556 3.960 -0.000 0.000 0.298 70 G C -0.412 174.574 174.900 0.143 0.000 1.145 70 G CA -0.478 44.702 45.100 0.134 0.000 0.850 70 G HN 0.917 nan 8.290 nan 0.000 0.487 71 V N 0.015 120.037 119.914 0.179 0.000 3.114 71 V HA 0.584 4.703 4.120 -0.000 0.000 0.308 71 V C -0.556 175.620 176.094 0.135 0.000 1.168 71 V CA -1.618 60.769 62.300 0.144 0.000 1.015 71 V CB 2.077 33.998 31.823 0.164 0.000 1.050 71 V HN 0.686 nan 8.190 nan 0.000 0.433 72 N N 1.867 120.626 118.700 0.098 0.000 2.408 72 N HA 0.326 5.065 4.740 -0.000 0.000 0.257 72 N C 0.750 176.345 175.510 0.142 0.000 1.064 72 N CA -0.308 52.808 53.050 0.111 0.000 0.952 72 N CB 1.503 40.058 38.487 0.113 0.000 1.093 72 N HN 0.848 nan 8.380 nan 0.000 0.490 73 L N 2.589 123.895 121.223 0.138 0.000 2.083 73 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 73 L C 1.527 178.469 176.870 0.120 0.000 1.083 73 L CA 0.934 55.859 54.840 0.143 0.000 0.752 73 L CB -0.243 41.893 42.059 0.128 0.000 0.899 73 L HN 0.500 nan 8.230 nan 0.000 0.433 74 D N -1.103 119.360 120.400 0.105 0.000 2.117 74 D HA -0.221 4.418 4.640 -0.000 0.000 0.197 74 D C 2.103 178.460 176.300 0.096 0.000 0.987 74 D CA 1.148 55.195 54.000 0.079 0.000 0.829 74 D CB -0.186 40.650 40.800 0.060 0.000 0.961 74 D HN 0.308 nan 8.370 nan 0.000 0.460 75 H N 0.561 119.649 119.070 0.031 0.000 2.321 75 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 75 H C 2.211 177.545 175.328 0.010 0.000 1.087 75 H CA 0.959 57.020 56.048 0.022 0.000 1.319 75 H CB -0.501 29.283 29.762 0.036 0.000 1.379 75 H HN 0.121 nan 8.280 nan 0.000 0.501 76 L N 1.495 122.879 121.223 0.267 0.000 2.012 76 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 76 L C 2.342 179.264 176.870 0.088 0.000 1.073 76 L CA 1.865 56.803 54.840 0.163 0.000 0.748 76 L CB -0.536 41.590 42.059 0.111 0.000 0.891 76 L HN 0.071 nan 8.230 nan 0.000 0.431 77 K N -0.519 119.924 120.400 0.072 0.000 2.209 77 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 77 K C 2.158 178.751 176.600 -0.012 0.000 1.048 77 K CA 1.372 57.678 56.287 0.031 0.000 0.940 77 K CB -0.150 32.369 32.500 0.033 0.000 0.729 77 K HN 0.343 nan 8.250 nan 0.000 0.451 78 K N 1.236 121.618 120.400 -0.030 0.000 2.097 78 K HA -0.117 4.202 4.320 -0.000 0.000 0.206 78 K C 1.864 178.374 176.600 -0.149 0.000 1.049 78 K CA 1.108 57.343 56.287 -0.087 0.000 0.933 78 K CB 0.055 32.474 32.500 -0.134 0.000 0.717 78 K HN 0.066 nan 8.250 nan 0.000 0.442 79 I N 0.852 121.318 120.570 -0.173 0.000 2.235 79 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 79 I C 2.073 178.020 176.117 -0.283 0.000 1.085 79 I CA 0.760 61.833 61.300 -0.377 0.000 1.378 79 I CB -0.165 37.626 38.000 -0.349 0.000 1.076 79 I HN 0.114 nan 8.210 nan 0.000 0.415 80 L N 0.900 122.054 121.223 -0.114 0.000 2.261 80 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 80 L C 2.505 179.362 176.870 -0.022 0.000 1.114 80 L CA 1.179 56.001 54.840 -0.029 0.000 0.777 80 L CB -0.641 41.454 42.059 0.060 0.000 0.910 80 L HN 0.278 nan 8.230 nan 0.000 0.440 81 K N 0.753 121.126 120.400 -0.046 0.000 2.280 81 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 81 K C 2.100 178.684 176.600 -0.026 0.000 1.047 81 K CA 1.073 57.344 56.287 -0.027 0.000 0.942 81 K CB 0.093 32.572 32.500 -0.035 0.000 0.739 81 K HN 0.258 nan 8.250 nan 0.000 0.457 82 R N -0.018 120.446 120.500 -0.061 0.000 2.236 82 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 82 R C 0.883 177.193 176.300 0.016 0.000 1.036 82 R CA 0.419 56.501 56.100 -0.029 0.000 1.001 82 R CB 0.029 30.290 30.300 -0.065 0.000 0.896 82 R HN 0.115 nan 8.270 nan 0.000 0.464 83 G N 1.378 110.191 108.800 0.022 0.000 2.380 83 G HA2 0.050 4.010 3.960 -0.000 0.000 0.242 83 G HA3 0.050 4.010 3.960 -0.000 0.000 0.242 83 G C -0.542 174.396 174.900 0.064 0.000 1.298 83 G CA -0.261 44.874 45.100 0.059 0.000 0.878 83 G HN 0.131 nan 8.290 nan 0.000 0.542 84 K N 1.301 121.742 120.400 0.068 0.000 2.168 84 K HA 0.523 4.843 4.320 -0.000 0.000 0.239 84 K C 1.526 178.169 176.600 0.072 0.000 0.999 84 K CA -0.231 56.092 56.287 0.061 0.000 0.900 84 K CB 1.636 34.167 32.500 0.052 0.000 1.111 84 K HN 0.394 nan 8.250 nan 0.000 0.452 85 A N 1.721 124.578 122.820 0.063 0.000 1.884 85 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 85 A C 1.412 179.034 177.584 0.064 0.000 1.197 85 A CA 1.823 53.900 52.037 0.067 0.000 0.637 85 A CB -0.355 18.675 19.000 0.051 0.000 0.827 85 A HN 0.679 nan 8.150 nan 0.000 0.450 86 K N -0.097 120.333 120.400 0.049 0.000 2.417 86 K HA 0.083 4.403 4.320 -0.000 0.000 0.196 86 K C -0.717 175.908 176.600 0.043 0.000 1.023 86 K CA -0.153 56.157 56.287 0.038 0.000 1.122 86 K CB 0.109 32.625 32.500 0.026 0.000 0.850 86 K HN 0.425 nan 8.250 nan 0.000 0.521 87 D N 1.583 122.020 120.400 0.061 0.000 2.382 87 D HA 0.027 4.667 4.640 -0.000 0.000 0.240 87 D C -0.016 176.329 176.300 0.074 0.000 1.146 87 D CA 0.584 54.624 54.000 0.067 0.000 0.897 87 D CB 1.080 41.927 40.800 0.080 0.000 1.197 87 D HN -0.134 nan 8.370 nan 0.000 0.432 88 T N 1.546 116.139 114.554 0.066 0.000 2.795 88 T HA 0.392 4.742 4.350 -0.000 0.000 0.282 88 T C -0.156 174.595 174.700 0.086 0.000 0.980 88 T CA -0.579 61.561 62.100 0.067 0.000 1.012 88 T CB 0.873 69.768 68.868 0.046 0.000 0.936 88 T HN 0.093 nan 8.240 nan 0.000 0.457 89 L N 4.940 126.225 121.223 0.104 0.000 2.296 89 L HA 0.633 4.973 4.340 -0.000 0.000 0.286 89 L C -1.125 175.773 176.870 0.047 0.000 1.023 89 L CA -0.398 54.480 54.840 0.062 0.000 0.812 89 L CB 0.550 42.606 42.059 -0.005 0.000 1.223 89 L HN 0.606 nan 8.230 nan 0.000 0.421 90 I N 6.432 127.027 120.570 0.042 0.000 2.382 90 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 90 I C -0.863 175.274 176.117 0.033 0.000 1.002 90 I CA -0.467 60.857 61.300 0.040 0.000 1.135 90 I CB 1.359 39.388 38.000 0.047 0.000 1.288 90 I HN 0.425 nan 8.210 nan 0.000 0.448 91 L N 7.253 128.491 121.223 0.025 0.000 2.287 91 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 91 L C -0.358 176.593 176.870 0.136 0.000 1.022 91 L CA -0.586 54.299 54.840 0.075 0.000 0.814 91 L CB 1.125 43.212 42.059 0.046 0.000 1.217 91 L HN 0.532 nan 8.230 nan 0.000 0.420 92 K N 3.342 123.767 120.400 0.041 0.000 2.422 92 K HA 0.591 4.911 4.320 -0.000 0.000 0.251 92 K C -1.067 175.295 176.600 -0.397 0.000 0.933 92 K CA -1.095 55.106 56.287 -0.145 0.000 0.798 92 K CB 2.846 35.297 32.500 -0.082 0.000 1.238 92 K HN 0.191 nan 8.250 nan 0.000 0.428 93 K N 1.315 121.231 120.400 -0.807 0.000 2.541 93 K HA 0.424 4.743 4.320 -0.000 0.000 0.250 93 K C -0.642 175.595 176.600 -0.604 0.000 0.950 93 K CA -0.357 55.434 56.287 -0.827 0.000 0.805 93 K CB 1.991 33.686 32.500 -1.341 0.000 1.166 93 K HN 0.913 nan 8.250 nan 0.000 0.430 94 G N 1.690 110.199 108.800 -0.485 0.000 3.019 94 G HA2 0.194 4.154 3.960 -0.000 0.000 0.152 94 G HA3 0.194 4.154 3.960 -0.000 0.000 0.152 94 G C 0.377 175.081 174.900 -0.327 0.000 1.320 94 G CA -0.063 44.824 45.100 -0.355 0.000 1.013 94 G HN 0.574 nan 8.290 nan 0.000 0.593 95 E N 0.163 120.205 120.200 -0.264 0.000 2.170 95 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 95 E C 0.382 176.839 176.600 -0.238 0.000 0.981 95 E CA 0.187 56.465 56.400 -0.203 0.000 0.830 95 E CB 0.164 29.784 29.700 -0.133 0.000 0.775 95 E HN 0.461 nan 8.360 nan 0.000 0.470 96 E N 1.517 121.510 120.200 -0.345 0.000 2.418 96 E HA -0.025 4.325 4.350 -0.000 0.000 0.261 96 E C -0.019 176.330 176.600 -0.419 0.000 1.070 96 E CA -0.124 56.058 56.400 -0.364 0.000 0.931 96 E CB 0.283 29.707 29.700 -0.461 0.000 0.954 96 E HN -0.040 nan 8.360 nan 0.000 0.439 97 N N 2.061 120.658 118.700 -0.172 0.000 3.115 97 N HA 0.069 4.808 4.740 -0.000 0.000 0.305 97 N C -1.666 173.867 175.510 0.038 0.000 1.305 97 N CA -0.011 52.994 53.050 -0.074 0.000 1.154 97 N CB -0.500 37.991 38.487 0.006 0.000 1.454 97 N HN 0.336 nan 8.380 nan 0.000 0.551 98 F N -1.464 118.458 119.950 -0.047 0.000 2.668 98 F HA 0.509 5.036 4.527 -0.000 0.000 0.309 98 F C -1.700 174.062 175.800 -0.063 0.000 1.117 98 F CA -1.721 56.251 58.000 -0.047 0.000 0.951 98 F CB 0.499 39.477 39.000 -0.036 0.000 1.323 98 F HN -0.186 nan 8.300 nan 0.000 0.451 99 L N 2.348 123.744 121.223 0.288 0.000 2.282 99 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 99 L C -0.334 176.709 176.870 0.289 0.000 1.033 99 L CA -0.140 54.803 54.840 0.171 0.000 0.807 99 L CB 1.262 43.384 42.059 0.104 0.000 1.209 99 L HN 0.853 nan 8.230 nan 0.000 0.423 100 E N 5.614 125.961 120.200 0.244 0.000 2.146 100 E HA 0.390 4.740 4.350 -0.000 0.000 0.282 100 E C -1.213 175.473 176.600 0.144 0.000 0.989 100 E CA -0.383 56.155 56.400 0.230 0.000 0.799 100 E CB 0.736 30.582 29.700 0.244 0.000 1.088 100 E HN 0.637 nan 8.360 nan 0.000 0.397 101 I N 3.911 124.583 120.570 0.170 0.000 2.389 101 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 101 I C -0.388 175.870 176.117 0.236 0.000 0.999 101 I CA -0.585 60.816 61.300 0.168 0.000 1.129 101 I CB 2.089 40.181 38.000 0.153 0.000 1.288 101 I HN 0.397 nan 8.210 nan 0.000 0.444 102 T N 7.028 121.679 114.554 0.162 0.000 2.792 102 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 102 T C -0.183 174.609 174.700 0.154 0.000 0.990 102 T CA -0.349 61.847 62.100 0.159 0.000 0.960 102 T CB 1.370 70.286 68.868 0.081 0.000 0.939 102 T HN 0.276 nan 8.240 nan 0.000 0.439 103 I N 3.290 123.983 120.570 0.205 0.000 2.330 103 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 103 I C 0.114 176.303 176.117 0.121 0.000 1.001 103 I CA -0.585 60.812 61.300 0.162 0.000 1.193 103 I CB 1.527 39.647 38.000 0.200 0.000 1.345 103 I HN 0.437 nan 8.210 nan 0.000 0.461 104 Q N 5.806 125.658 119.800 0.086 0.000 2.357 104 Q HA 0.596 4.936 4.340 -0.000 0.000 0.266 104 Q C -0.586 175.448 176.000 0.055 0.000 1.021 104 Q CA -0.396 55.444 55.803 0.062 0.000 0.784 104 Q CB 1.857 30.624 28.738 0.048 0.000 1.243 104 Q HN 0.910 nan 8.270 nan 0.000 0.465 105 G N 0.866 109.696 108.800 0.051 0.000 3.341 105 G HA2 0.027 3.987 3.960 -0.000 0.000 0.186 105 G HA3 0.027 3.987 3.960 -0.000 0.000 0.186 105 G C 0.557 175.478 174.900 0.034 0.000 1.430 105 G CA 0.436 45.562 45.100 0.043 0.000 0.961 105 G HN 0.566 nan 8.290 nan 0.000 0.767 106 T N -1.067 113.507 114.554 0.033 0.000 3.118 106 T HA 0.544 4.894 4.350 -0.000 0.000 0.260 106 T C 0.642 175.357 174.700 0.024 0.000 1.139 106 T CA 1.293 63.409 62.100 0.026 0.000 1.085 106 T CB -0.012 68.871 68.868 0.025 0.000 0.934 106 T HN 1.426 nan 8.240 nan 0.000 0.518 107 A N 1.143 123.981 122.820 0.030 0.000 2.604 107 A HA 0.642 4.962 4.320 -0.000 0.000 0.295 107 A C -0.269 177.334 177.584 0.031 0.000 1.067 107 A CA -0.774 51.278 52.037 0.025 0.000 0.683 107 A CB 1.149 20.163 19.000 0.024 0.000 1.281 107 A HN 0.429 nan 8.150 nan 0.000 0.407 108 T N 0.348 114.912 114.554 0.016 0.000 2.758 108 T HA 0.745 5.095 4.350 -0.000 0.000 0.285 108 T C -0.462 174.231 174.700 -0.012 0.000 0.981 108 T CA -0.713 61.397 62.100 0.016 0.000 0.965 108 T CB 0.755 69.626 68.868 0.006 0.000 0.927 108 T HN 0.571 nan 8.240 nan 0.000 0.448 109 R N 2.723 123.226 120.500 0.005 0.000 2.561 109 R HA 0.564 4.903 4.340 -0.000 0.000 0.297 109 R C -0.744 175.442 176.300 -0.189 0.000 0.969 109 R CA -0.648 55.377 56.100 -0.125 0.000 0.879 109 R CB 2.339 32.624 30.300 -0.025 0.000 1.178 109 R HN 0.729 nan 8.270 nan 0.000 0.445 110 T N 3.455 117.754 114.554 -0.425 0.000 2.856 110 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 110 T C -0.718 173.622 174.700 -0.600 0.000 1.008 110 T CA -0.289 61.640 62.100 -0.286 0.000 0.997 110 T CB 0.759 69.544 68.868 -0.138 0.000 0.992 110 T HN 0.240 nan 8.240 nan 0.000 0.454 111 F N 0.757 120.707 119.950 0.001 0.000 2.620 111 F HA 0.663 5.190 4.527 -0.000 0.000 0.320 111 F C 0.408 176.195 175.800 -0.021 0.000 1.069 111 F CA -1.312 56.687 58.000 -0.002 0.000 0.953 111 F CB 1.776 40.798 39.000 0.037 0.000 1.322 111 F HN 0.151 nan 8.300 nan 0.000 0.479 112 R N 0.713 121.294 120.500 0.135 0.000 2.534 112 R HA 0.763 5.103 4.340 -0.000 0.000 0.301 112 R C -1.821 174.506 176.300 0.044 0.000 0.961 112 R CA -0.967 55.119 56.100 -0.024 0.000 0.871 112 R CB 2.525 32.587 30.300 -0.397 0.000 1.170 112 R HN 0.416 nan 8.270 nan 0.000 0.446 113 V N 4.829 124.757 119.914 0.023 0.000 2.378 113 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 113 V C -1.969 174.078 176.094 -0.078 0.000 1.016 113 V CA -2.034 60.163 62.300 -0.172 0.000 0.840 113 V CB 1.611 33.343 31.823 -0.151 0.000 0.994 113 V HN 0.676 nan 8.190 nan 0.000 0.431 114 P HA 0.213 nan 4.420 nan 0.000 0.271 114 P C -0.715 176.585 177.300 0.001 0.000 1.216 114 P CA -0.081 63.022 63.100 0.005 0.000 0.776 114 P CB 1.164 32.864 31.700 -0.001 0.000 0.881 115 L N 3.827 125.081 121.223 0.051 0.000 2.357 115 L HA 0.536 4.875 4.340 -0.000 0.000 0.273 115 L C 0.936 177.832 176.870 0.042 0.000 1.080 115 L CA -0.856 54.013 54.840 0.047 0.000 0.803 115 L CB 0.629 42.718 42.059 0.051 0.000 1.174 115 L HN 0.390 nan 8.230 nan 0.000 0.443 116 I N -2.819 117.779 120.570 0.047 0.000 3.206 116 I HA 0.509 4.679 4.170 -0.000 0.000 0.313 116 I C -0.389 175.754 176.117 0.043 0.000 1.103 116 I CA -0.855 60.470 61.300 0.042 0.000 0.985 116 I CB 2.134 40.159 38.000 0.042 0.000 1.240 116 I HN 0.432 nan 8.210 nan 0.000 0.464 117 D N 1.118 121.538 120.400 0.034 0.000 2.296 117 D HA 0.171 4.811 4.640 -0.000 0.000 0.248 117 D C 0.051 176.366 176.300 0.026 0.000 1.162 117 D CA 1.130 55.147 54.000 0.029 0.000 0.956 117 D CB 0.073 40.886 40.800 0.022 0.000 1.011 117 D HN 0.418 nan 8.370 nan 0.000 0.404 118 V N 1.718 121.644 119.914 0.021 0.000 3.541 118 V HA -0.203 3.917 4.120 -0.000 0.000 0.501 118 V C 0.149 176.248 176.094 0.008 0.000 0.682 118 V CA 0.139 62.448 62.300 0.016 0.000 2.045 118 V CB -0.855 30.978 31.823 0.018 0.000 2.474 118 V HN 0.335 nan 8.190 nan 0.000 0.507 119 E N 4.084 124.288 120.200 0.006 0.000 2.409 119 E HA 0.416 4.765 4.350 -0.000 0.000 0.257 119 E C 0.362 176.959 176.600 -0.006 0.000 1.150 119 E CA 0.192 56.593 56.400 0.002 0.000 0.942 119 E CB 0.678 30.379 29.700 0.003 0.000 0.979 119 E HN 0.723 nan 8.360 nan 0.000 0.447 127 E N 1.105 121.264 120.200 -0.068 0.000 2.392 127 E HA 0.321 4.671 4.350 -0.000 0.000 0.264 127 E C -0.305 176.199 176.600 -0.160 0.000 1.024 127 E CA -0.117 56.222 56.400 -0.100 0.000 0.903 127 E CB 0.280 29.931 29.700 -0.083 0.000 0.963 127 E HN 0.432 nan 8.360 nan 0.000 0.432 128 L N 3.188 124.250 121.223 -0.269 0.000 2.445 128 L HA 0.465 4.805 4.340 -0.000 0.000 0.252 128 L C -2.297 174.163 176.870 -0.683 0.000 1.105 128 L CA -1.803 52.725 54.840 -0.520 0.000 0.943 128 L CB 0.968 42.594 42.059 -0.723 0.000 1.277 128 L HN 0.274 nan 8.230 nan 0.000 0.465 129 P HA 0.158 nan 4.420 nan 0.000 0.244 129 P C -0.329 176.891 177.300 -0.134 0.000 1.769 129 P CA 0.033 63.001 63.100 -0.221 0.000 1.102 129 P CB -0.236 31.398 31.700 -0.110 0.000 1.937 130 F N 1.306 121.257 119.950 0.001 0.000 2.506 130 F HA 0.057 4.584 4.527 -0.000 0.000 0.351 130 F C 2.063 177.831 175.800 -0.052 0.000 1.136 130 F CA 0.107 58.098 58.000 -0.015 0.000 1.298 130 F CB 0.688 39.693 39.000 0.008 0.000 1.145 130 F HN 0.195 nan 8.300 nan 0.000 0.593 131 T N -1.125 113.488 114.554 0.099 0.000 3.043 131 T HA 0.589 4.938 4.350 -0.000 0.000 0.272 131 T C -0.058 174.588 174.700 -0.091 0.000 0.990 131 T CA -0.018 62.075 62.100 -0.012 0.000 0.897 131 T CB 0.310 69.152 68.868 -0.042 0.000 1.111 131 T HN 0.649 nan 8.240 nan 0.000 0.529 132 A N 1.000 123.716 122.820 -0.174 0.000 2.486 132 A HA 0.773 5.092 4.320 -0.000 0.000 0.300 132 A C -1.072 176.444 177.584 -0.112 0.000 1.048 132 A CA -0.916 50.996 52.037 -0.209 0.000 0.696 132 A CB 1.890 20.610 19.000 -0.466 0.000 1.278 132 A HN 0.261 nan 8.150 nan 0.000 0.405 133 K N 1.494 121.868 120.400 -0.044 0.000 2.471 133 K HA 0.673 4.992 4.320 -0.000 0.000 0.252 133 K C -2.124 174.449 176.600 -0.045 0.000 0.938 133 K CA -0.464 55.806 56.287 -0.028 0.000 0.796 133 K CB 2.219 34.710 32.500 -0.014 0.000 1.161 133 K HN 0.783 nan 8.250 nan 0.000 0.425 134 V N 4.653 124.515 119.914 -0.088 0.000 2.760 134 V HA 0.564 4.684 4.120 -0.000 0.000 0.309 134 V C -1.610 174.390 176.094 -0.156 0.000 1.077 134 V CA -0.581 61.605 62.300 -0.190 0.000 0.910 134 V CB 2.133 33.651 31.823 -0.509 0.000 1.008 134 V HN 0.548 nan 8.190 nan 0.000 0.424 135 V N 6.994 126.840 119.914 -0.114 0.000 2.448 135 V HA 0.774 4.894 4.120 -0.000 0.000 0.295 135 V C -0.195 175.865 176.094 -0.057 0.000 1.025 135 V CA -0.180 62.086 62.300 -0.057 0.000 0.859 135 V CB 1.529 33.340 31.823 -0.020 0.000 0.988 135 V HN 1.002 nan 8.190 nan 0.000 0.431 136 V N 2.845 122.739 119.914 -0.034 0.000 3.181 136 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 136 V C -0.903 175.207 176.094 0.027 0.000 1.214 136 V CA -1.190 61.104 62.300 -0.009 0.000 1.053 136 V CB 2.036 33.849 31.823 -0.017 0.000 1.069 136 V HN 0.486 nan 8.190 nan 0.000 0.441 137 L N 2.044 123.286 121.223 0.031 0.000 2.395 137 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 137 L C 1.830 178.721 176.870 0.035 0.000 1.133 137 L CA 1.397 56.261 54.840 0.040 0.000 0.812 137 L CB 0.964 43.042 42.059 0.032 0.000 1.125 137 L HN 0.984 nan 8.230 nan 0.000 0.452 138 G N 0.780 109.600 108.800 0.033 0.000 2.469 138 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 138 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 138 G C 1.311 176.214 174.900 0.006 0.000 1.136 138 G CA 0.915 46.022 45.100 0.011 0.000 0.759 138 G HN 0.814 nan 8.290 nan 0.000 0.562 139 E N -0.242 119.963 120.200 0.009 0.000 2.130 139 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 139 E C 2.637 179.242 176.600 0.008 0.000 0.998 139 E CA 1.201 57.604 56.400 0.005 0.000 0.806 139 E CB -0.103 29.602 29.700 0.008 0.000 0.738 139 E HN 0.296 nan 8.360 nan 0.000 0.459 140 V N 0.670 120.595 119.914 0.018 0.000 2.261 140 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 140 V C 2.313 178.419 176.094 0.020 0.000 1.047 140 V CA 1.407 63.721 62.300 0.023 0.000 1.015 140 V CB -0.423 31.428 31.823 0.046 0.000 0.642 140 V HN 0.303 nan 8.190 nan 0.000 0.446 141 L N -0.248 120.993 121.223 0.031 0.000 2.046 141 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 141 L C 2.348 179.228 176.870 0.016 0.000 1.077 141 L CA 1.785 56.647 54.840 0.037 0.000 0.747 141 L CB -1.145 40.944 42.059 0.050 0.000 0.896 141 L HN 0.319 nan 8.230 nan 0.000 0.432 142 K N -0.690 119.711 120.400 0.002 0.000 2.032 142 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 142 K C 2.130 178.725 176.600 -0.009 0.000 1.048 142 K CA 1.537 57.819 56.287 -0.010 0.000 0.927 142 K CB -0.398 32.092 32.500 -0.016 0.000 0.712 142 K HN 0.311 nan 8.250 nan 0.000 0.441 143 A N 1.455 124.270 122.820 -0.007 0.000 1.898 143 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 143 A C 2.392 179.967 177.584 -0.015 0.000 1.181 143 A CA 1.676 53.706 52.037 -0.011 0.000 0.620 143 A CB -0.712 18.282 19.000 -0.011 0.000 0.819 143 A HN 0.327 nan 8.150 nan 0.000 0.442 144 A N -0.435 122.375 122.820 -0.017 0.000 1.902 144 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 144 A C 2.223 179.802 177.584 -0.009 0.000 1.181 144 A CA 1.859 53.878 52.037 -0.031 0.000 0.623 144 A CB -0.963 18.002 19.000 -0.060 0.000 0.818 144 A HN 0.399 nan 8.150 nan 0.000 0.443 145 V N 0.135 120.055 119.914 0.011 0.000 2.343 145 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 145 V C 2.443 178.539 176.094 0.003 0.000 1.051 145 V CA 2.341 64.653 62.300 0.021 0.000 1.036 145 V CB -0.712 31.123 31.823 0.019 0.000 0.654 145 V HN 0.533 nan 8.190 nan 0.000 0.451 146 K N 0.231 120.627 120.400 -0.007 0.000 2.057 146 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 146 K C 2.326 178.919 176.600 -0.011 0.000 1.049 146 K CA 1.522 57.802 56.287 -0.012 0.000 0.931 146 K CB -0.420 32.072 32.500 -0.014 0.000 0.714 146 K HN 0.479 nan 8.250 nan 0.000 0.440 147 A N 1.445 124.257 122.820 -0.013 0.000 1.898 147 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 147 A C 2.366 179.943 177.584 -0.011 0.000 1.181 147 A CA 1.795 53.823 52.037 -0.015 0.000 0.620 147 A CB -0.666 18.322 19.000 -0.022 0.000 0.819 147 A HN 0.336 nan 8.150 nan 0.000 0.442 148 A N 0.476 123.293 122.820 -0.006 0.000 1.902 148 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 148 A C 2.454 180.041 177.584 0.004 0.000 1.181 148 A CA 2.320 54.359 52.037 0.003 0.000 0.623 148 A CB -1.078 17.936 19.000 0.022 0.000 0.818 148 A HN 1.103 nan 8.150 nan 0.000 0.443 149 S N -0.042 115.659 115.700 0.002 0.000 2.465 149 S HA -0.070 4.400 4.470 -0.000 0.000 0.241 149 S C 1.685 176.281 174.600 -0.007 0.000 1.000 149 S CA 1.323 59.521 58.200 -0.003 0.000 0.964 149 S CB -0.714 62.480 63.200 -0.010 0.000 0.763 149 S HN 0.473 nan 8.310 nan 0.000 0.512 150 L N 1.007 122.226 121.223 -0.007 0.000 2.217 150 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 150 L C 2.382 179.248 176.870 -0.007 0.000 1.107 150 L CA 1.173 56.008 54.840 -0.008 0.000 0.783 150 L CB -0.316 41.737 42.059 -0.010 0.000 0.919 150 L HN 0.536 nan 8.230 nan 0.000 0.442 151 V N -7.008 112.903 119.914 -0.005 0.000 3.502 151 V HA 0.341 4.461 4.120 -0.000 0.000 0.288 151 V C 0.399 176.492 176.094 -0.001 0.000 1.461 151 V CA -0.081 62.217 62.300 -0.004 0.000 1.029 151 V CB 0.689 32.509 31.823 -0.005 0.000 0.843 151 V HN 0.178 nan 8.190 nan 0.000 0.438 152 S N -0.468 115.233 115.700 0.002 0.000 2.615 152 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 152 S C -0.528 174.078 174.600 0.010 0.000 1.161 152 S CA 0.365 58.569 58.200 0.006 0.000 0.817 152 S CB 1.900 65.106 63.200 0.010 0.000 1.131 152 S HN 0.346 nan 8.310 nan 0.000 0.467 153 D N 1.018 121.426 120.400 0.013 0.000 2.349 153 D HA 0.261 4.901 4.640 -0.000 0.000 0.214 153 D C 0.232 176.554 176.300 0.036 0.000 1.063 153 D CA 0.497 54.508 54.000 0.018 0.000 0.847 153 D CB 0.309 41.119 40.800 0.016 0.000 0.933 153 D HN 0.502 nan 8.370 nan 0.000 0.513 154 S N -0.458 115.262 115.700 0.034 0.000 2.570 154 S HA 0.630 5.100 4.470 -0.000 0.000 0.286 154 S C -0.902 173.733 174.600 0.058 0.000 1.099 154 S CA -1.011 57.216 58.200 0.045 0.000 0.913 154 S CB 2.017 65.228 63.200 0.018 0.000 1.085 154 S HN 0.066 nan 8.310 nan 0.000 0.480 155 I N 1.185 121.814 120.570 0.098 0.000 2.498 155 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 155 I C -0.735 175.507 176.117 0.208 0.000 1.032 155 I CA -0.792 60.600 61.300 0.154 0.000 1.073 155 I CB 1.851 39.990 38.000 0.232 0.000 1.251 155 I HN 0.894 nan 8.210 nan 0.000 0.426 156 K N 6.291 126.801 120.400 0.183 0.000 2.183 156 K HA 0.467 4.787 4.320 -0.000 0.000 0.274 156 K C -1.687 175.115 176.600 0.335 0.000 1.009 156 K CA -0.439 55.964 56.287 0.193 0.000 0.888 156 K CB 0.673 33.222 32.500 0.082 0.000 1.078 156 K HN 0.433 nan 8.250 nan 0.000 0.459 157 F N 4.839 124.781 119.950 -0.014 0.000 2.436 157 F HA 0.479 5.006 4.527 -0.000 0.000 0.340 157 F C 0.064 175.956 175.800 0.153 0.000 1.113 157 F CA -0.941 57.021 58.000 -0.064 0.000 1.022 157 F CB 1.075 39.896 39.000 -0.299 0.000 1.128 157 F HN 0.285 nan 8.300 nan 0.000 0.466 158 I N 2.965 123.675 120.570 0.233 0.000 2.499 158 I HA 0.651 4.820 4.170 -0.000 0.000 0.288 158 I C -0.786 175.566 176.117 0.392 0.000 1.048 158 I CA -0.822 60.663 61.300 0.309 0.000 1.062 158 I CB 1.932 40.001 38.000 0.115 0.000 1.238 158 I HN 0.626 nan 8.210 nan 0.000 0.426 159 A N 6.252 129.347 122.820 0.460 0.000 2.356 159 A HA 0.922 5.242 4.320 -0.000 0.000 0.310 159 A C -0.708 176.985 177.584 0.182 0.000 1.075 159 A CA -0.545 51.727 52.037 0.392 0.000 0.746 159 A CB 1.490 20.745 19.000 0.425 0.000 1.221 159 A HN 0.780 nan 8.150 nan 0.000 0.443 160 R N 0.346 120.934 120.500 0.147 0.000 2.855 160 R HA 0.486 4.826 4.340 -0.000 0.000 0.266 160 R C -0.795 175.548 176.300 0.072 0.000 1.034 160 R CA -0.839 55.312 56.100 0.085 0.000 0.944 160 R CB 1.257 31.600 30.300 0.071 0.000 1.219 160 R HN 0.782 nan 8.270 nan 0.000 0.474 161 E N 1.993 122.221 120.200 0.047 0.000 2.868 161 E HA -0.156 4.194 4.350 -0.000 0.000 0.246 161 E C -0.501 176.126 176.600 0.044 0.000 0.962 161 E CA 0.977 57.400 56.400 0.038 0.000 0.955 161 E CB -0.154 29.562 29.700 0.027 0.000 0.903 161 E HN 0.534 nan 8.360 nan 0.000 0.524 162 N N 2.596 121.323 118.700 0.045 0.000 2.708 162 N HA -0.276 4.464 4.740 -0.000 0.000 0.251 162 N C -0.718 174.832 175.510 0.066 0.000 1.123 162 N CA 1.472 54.550 53.050 0.046 0.000 0.739 162 N CB -0.915 37.592 38.487 0.033 0.000 1.113 162 N HN 0.739 nan 8.380 nan 0.000 0.561 163 E N -0.414 119.843 120.200 0.095 0.000 2.308 163 E HA 0.454 4.804 4.350 -0.000 0.000 0.275 163 E C -1.751 174.978 176.600 0.215 0.000 0.890 163 E CA -0.656 55.815 56.400 0.118 0.000 0.754 163 E CB 1.278 31.024 29.700 0.076 0.000 1.207 163 E HN 0.007 nan 8.360 nan 0.000 0.426 164 F N 5.794 125.752 119.950 0.013 0.000 2.507 164 F HA 0.573 5.100 4.527 -0.000 0.000 0.328 164 F C -1.596 174.180 175.800 -0.039 0.000 1.136 164 F CA -0.790 57.213 58.000 0.005 0.000 0.930 164 F CB 0.865 39.858 39.000 -0.012 0.000 1.166 164 F HN 0.388 nan 8.300 nan 0.000 0.436 165 I N 6.859 127.108 120.570 -0.534 0.000 2.509 165 I HA 0.470 4.639 4.170 -0.000 0.000 0.293 165 I C -0.882 174.781 176.117 -0.757 0.000 1.020 165 I CA -0.750 60.236 61.300 -0.522 0.000 1.088 165 I CB 2.213 40.087 38.000 -0.210 0.000 1.267 165 I HN 0.525 nan 8.210 nan 0.000 0.430 166 M N 6.903 126.127 119.600 -0.626 0.000 2.197 166 M HA 0.448 4.928 4.480 -0.000 0.000 0.301 166 M C -0.966 175.191 176.300 -0.239 0.000 0.987 166 M CA -0.568 54.418 55.300 -0.523 0.000 0.921 166 M CB 2.082 34.313 32.600 -0.614 0.000 1.569 166 M HN 0.486 nan 8.290 nan 0.000 0.431 167 K N 1.939 122.266 120.400 -0.122 0.000 2.477 167 K HA 0.989 5.308 4.320 -0.000 0.000 0.255 167 K C -1.809 174.784 176.600 -0.013 0.000 0.952 167 K CA -1.021 55.228 56.287 -0.062 0.000 0.826 167 K CB 2.647 35.116 32.500 -0.052 0.000 1.331 167 K HN 0.640 nan 8.250 nan 0.000 0.437 168 A N 1.400 124.213 122.820 -0.011 0.000 2.515 168 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 168 A C -1.644 175.939 177.584 -0.003 0.000 1.059 168 A CA -0.699 51.340 52.037 0.004 0.000 0.698 168 A CB 1.584 20.589 19.000 0.009 0.000 1.289 168 A HN 0.941 nan 8.150 nan 0.000 0.404 169 E N 0.773 120.973 120.200 0.000 0.000 2.390 169 E HA 0.678 5.028 4.350 -0.000 0.000 0.280 169 E C -0.086 176.514 176.600 -0.001 0.000 0.992 169 E CA -0.667 55.731 56.400 -0.002 0.000 0.790 169 E CB 1.465 31.163 29.700 -0.003 0.000 1.248 169 E HN 0.980 nan 8.360 nan 0.000 0.447 170 G N 0.430 109.228 108.800 -0.002 0.000 3.212 170 G HA2 0.165 4.125 3.960 -0.000 0.000 0.188 170 G HA3 0.165 4.125 3.960 -0.000 0.000 0.188 170 G C 0.263 175.161 174.900 -0.002 0.000 1.254 170 G CA -0.362 44.737 45.100 -0.002 0.000 0.957 170 G HN 0.512 nan 8.290 nan 0.000 0.596 171 E N -0.571 119.627 120.200 -0.002 0.000 2.038 171 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 171 E C 2.379 178.977 176.600 -0.003 0.000 1.000 171 E CA 2.223 58.621 56.400 -0.003 0.000 0.803 171 E CB -0.077 29.622 29.700 -0.002 0.000 0.750 171 E HN 0.533 nan 8.360 nan 0.000 0.448 172 T N -3.194 111.358 114.554 -0.003 0.000 3.016 172 T HA 0.200 4.550 4.350 -0.000 0.000 0.271 172 T C 0.725 175.422 174.700 -0.005 0.000 0.968 172 T CA -0.379 61.719 62.100 -0.004 0.000 0.891 172 T CB 0.534 69.399 68.868 -0.004 0.000 1.149 172 T HN -0.086 nan 8.240 nan 0.000 0.524 173 Q N 0.649 120.446 119.800 -0.005 0.000 2.215 173 Q HA 0.726 5.066 4.340 -0.000 0.000 0.256 173 Q C -0.894 175.101 176.000 -0.007 0.000 0.972 173 Q CA -0.654 55.145 55.803 -0.006 0.000 0.889 173 Q CB 1.768 30.502 28.738 -0.006 0.000 1.281 173 Q HN 0.408 nan 8.270 nan 0.000 0.456 174 E N 0.298 120.492 120.200 -0.009 0.000 2.392 174 E HA 0.542 4.892 4.350 -0.000 0.000 0.279 174 E C -1.703 174.887 176.600 -0.016 0.000 0.964 174 E CA -0.595 55.798 56.400 -0.012 0.000 0.777 174 E CB 2.657 32.350 29.700 -0.012 0.000 1.249 174 E HN 0.197 nan 8.360 nan 0.000 0.449 175 V N 2.007 121.909 119.914 -0.020 0.000 2.686 175 V HA 0.378 4.498 4.120 -0.000 0.000 0.306 175 V C -1.101 174.969 176.094 -0.040 0.000 1.065 175 V CA -0.627 61.657 62.300 -0.027 0.000 0.894 175 V CB 1.918 33.726 31.823 -0.024 0.000 1.004 175 V HN 0.743 nan 8.190 nan 0.000 0.424 176 E N 5.446 125.617 120.200 -0.049 0.000 2.304 176 E HA 0.705 5.055 4.350 -0.000 0.000 0.277 176 E C -1.880 174.672 176.600 -0.080 0.000 0.898 176 E CA -0.831 55.527 56.400 -0.070 0.000 0.764 176 E CB 2.720 32.385 29.700 -0.057 0.000 1.216 176 E HN 0.539 nan 8.360 nan 0.000 0.419 177 I N 2.614 123.112 120.570 -0.120 0.000 2.439 177 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 177 I C -0.650 175.375 176.117 -0.154 0.000 1.021 177 I CA -0.797 60.431 61.300 -0.121 0.000 1.091 177 I CB 1.954 39.876 38.000 -0.131 0.000 1.242 177 I HN 0.476 nan 8.210 nan 0.000 0.439 178 K N 7.774 128.115 120.400 -0.098 0.000 2.394 178 K HA 0.693 5.013 4.320 -0.000 0.000 0.260 178 K C -1.544 175.034 176.600 -0.036 0.000 0.967 178 K CA -0.453 55.784 56.287 -0.083 0.000 0.855 178 K CB 1.217 33.686 32.500 -0.052 0.000 1.101 178 K HN 0.571 nan 8.250 nan 0.000 0.433 179 L N 2.711 123.931 121.223 -0.006 0.000 2.319 179 L HA 0.608 4.947 4.340 -0.000 0.000 0.267 179 L C 0.018 176.932 176.870 0.073 0.000 1.011 179 L CA -0.935 53.934 54.840 0.047 0.000 0.818 179 L CB 2.154 44.270 42.059 0.095 0.000 1.316 179 L HN 0.800 nan 8.230 nan 0.000 0.432 180 T N -2.107 112.482 114.554 0.058 0.000 2.883 180 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 180 T C 0.171 174.898 174.700 0.044 0.000 1.117 180 T CA -0.715 61.417 62.100 0.055 0.000 1.006 180 T CB 1.824 70.714 68.868 0.036 0.000 1.191 180 T HN 0.376 nan 8.240 nan 0.000 0.508 181 L N 0.694 121.940 121.223 0.039 0.000 2.131 181 L HA 0.228 4.568 4.340 -0.000 0.000 0.206 181 L C 2.319 179.201 176.870 0.020 0.000 1.087 181 L CA 1.802 56.658 54.840 0.026 0.000 0.767 181 L CB -1.042 41.031 42.059 0.022 0.000 0.917 181 L HN 0.809 nan 8.230 nan 0.000 0.441 182 E N -0.064 120.148 120.200 0.020 0.000 2.077 182 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 182 E C 1.444 178.053 176.600 0.014 0.000 0.989 182 E CA 1.599 58.008 56.400 0.015 0.000 0.800 182 E CB -0.243 29.465 29.700 0.015 0.000 0.746 182 E HN 0.459 nan 8.360 nan 0.000 0.452 183 D N -0.373 120.037 120.400 0.016 0.000 2.328 183 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 183 D C -0.469 175.840 176.300 0.015 0.000 1.072 183 D CA 0.117 54.125 54.000 0.014 0.000 0.850 183 D CB 0.156 40.964 40.800 0.013 0.000 0.922 183 D HN 0.131 nan 8.370 nan 0.000 0.516 184 E N -1.582 118.628 120.200 0.017 0.000 2.637 184 E HA -0.197 4.152 4.350 -0.000 0.000 0.265 184 E C 1.175 177.787 176.600 0.021 0.000 1.073 184 E CA 0.298 56.708 56.400 0.016 0.000 0.778 184 E CB -1.374 28.334 29.700 0.012 0.000 1.362 184 E HN 0.440 nan 8.360 nan 0.000 0.413 185 G N -0.275 108.541 108.800 0.028 0.000 2.623 185 G HA2 0.201 4.161 3.960 -0.000 0.000 0.214 185 G HA3 0.201 4.161 3.960 -0.000 0.000 0.214 185 G C 0.600 175.526 174.900 0.044 0.000 1.138 185 G CA 0.129 45.250 45.100 0.035 0.000 0.794 185 G HN 0.098 nan 8.290 nan 0.000 0.535 186 L N -0.145 121.101 121.223 0.038 0.000 2.342 186 L HA 0.457 4.796 4.340 -0.000 0.000 0.271 186 L C 0.903 177.778 176.870 0.009 0.000 1.008 186 L CA -0.846 54.007 54.840 0.022 0.000 0.818 186 L CB 2.245 44.319 42.059 0.025 0.000 1.296 186 L HN -0.090 nan 8.230 nan 0.000 0.427 187 L N 0.048 121.270 121.223 -0.003 0.000 2.307 187 L HA 0.230 4.569 4.340 -0.000 0.000 0.211 187 L C -0.149 176.716 176.870 -0.008 0.000 1.099 187 L CA 0.743 55.581 54.840 -0.002 0.000 0.816 187 L CB 0.129 42.188 42.059 -0.000 0.000 0.952 187 L HN 0.664 nan 8.230 nan 0.000 0.455 188 D N -1.251 119.139 120.400 -0.017 0.000 2.683 188 D HA 0.478 5.118 4.640 -0.000 0.000 0.246 188 D C -1.615 174.668 176.300 -0.029 0.000 1.238 188 D CA -0.414 53.576 54.000 -0.017 0.000 0.759 188 D CB 2.269 43.059 40.800 -0.018 0.000 1.349 188 D HN -0.077 nan 8.370 nan 0.000 0.426 189 I N 1.099 121.659 120.570 -0.017 0.000 2.710 189 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 189 I C -1.845 174.270 176.117 -0.003 0.000 1.318 189 I CA -0.370 60.920 61.300 -0.017 0.000 1.045 189 I CB 1.582 39.583 38.000 0.002 0.000 1.307 189 I HN 0.203 nan 8.210 nan 0.000 0.424 190 E N 7.293 127.489 120.200 -0.006 0.000 2.260 190 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 190 E C -1.274 175.322 176.600 -0.006 0.000 0.887 190 E CA -0.498 55.901 56.400 -0.001 0.000 0.777 190 E CB 2.706 32.406 29.700 -0.001 0.000 1.205 190 E HN 0.466 nan 8.360 nan 0.000 0.414 191 V N 0.073 119.986 119.914 -0.002 0.000 2.789 191 V HA 0.398 4.518 4.120 -0.000 0.000 0.311 191 V C 0.601 176.691 176.094 -0.007 0.000 1.073 191 V CA -0.677 61.615 62.300 -0.013 0.000 0.921 191 V CB 2.181 34.002 31.823 -0.004 0.000 1.009 191 V HN 0.556 nan 8.190 nan 0.000 0.426 192 Q N 1.871 121.663 119.800 -0.014 0.000 2.297 192 Q HA 0.248 4.587 4.340 -0.000 0.000 0.203 192 Q C 0.292 176.289 176.000 -0.005 0.000 0.931 192 Q CA 1.265 57.065 55.803 -0.005 0.000 0.885 192 Q CB 0.524 29.259 28.738 -0.004 0.000 0.991 192 Q HN 0.983 nan 8.270 nan 0.000 0.498 193 E N -0.142 120.051 120.200 -0.011 0.000 2.423 193 E HA 0.234 4.584 4.350 -0.000 0.000 0.280 193 E C -1.400 175.196 176.600 -0.007 0.000 1.030 193 E CA -0.777 55.620 56.400 -0.004 0.000 0.812 193 E CB 0.909 30.607 29.700 -0.003 0.000 1.313 193 E HN -0.012 nan 8.360 nan 0.000 0.456 194 E N 0.964 121.170 120.200 0.011 0.000 2.529 194 E HA 0.044 4.394 4.350 -0.000 0.000 0.259 194 E C -0.979 175.631 176.600 0.017 0.000 0.966 194 E CA 0.680 57.096 56.400 0.027 0.000 0.937 194 E CB 0.548 30.271 29.700 0.038 0.000 0.923 194 E HN 0.439 nan 8.360 nan 0.000 0.468 195 T N 5.731 120.295 114.554 0.017 0.000 2.841 195 T HA 0.412 4.762 4.350 -0.000 0.000 0.285 195 T C -0.906 173.908 174.700 0.189 0.000 0.991 195 T CA -0.846 61.241 62.100 -0.022 0.000 0.966 195 T CB 1.193 69.858 68.868 -0.338 0.000 0.962 195 T HN 0.361 nan 8.240 nan 0.000 0.438 196 K N 1.694 122.239 120.400 0.242 0.000 2.427 196 K HA 0.803 5.123 4.320 -0.000 0.000 0.252 196 K C -0.843 175.951 176.600 0.322 0.000 0.931 196 K CA -0.817 55.674 56.287 0.340 0.000 0.793 196 K CB 2.393 35.002 32.500 0.181 0.000 1.211 196 K HN 0.527 nan 8.250 nan 0.000 0.426 197 S N 0.518 116.416 115.700 0.330 0.000 2.587 197 S HA 0.790 5.260 4.470 -0.000 0.000 0.269 197 S C -1.946 172.543 174.600 -0.185 0.000 1.154 197 S CA -0.594 57.637 58.200 0.052 0.000 0.824 197 S CB 1.642 64.932 63.200 0.150 0.000 1.118 197 S HN 0.695 nan 8.310 nan 0.000 0.462 198 A N 1.626 124.130 122.820 -0.527 0.000 2.413 198 A HA 0.943 5.263 4.320 -0.000 0.000 0.307 198 A C -2.040 174.985 177.584 -0.932 0.000 1.087 198 A CA -0.451 51.305 52.037 -0.468 0.000 0.750 198 A CB 0.967 19.854 19.000 -0.189 0.000 1.296 198 A HN 0.750 nan 8.150 nan 0.000 0.423 199 Y N -0.624 119.592 120.300 -0.139 0.000 2.615 199 Y HA 0.570 5.119 4.550 -0.000 0.000 0.341 199 Y C 0.850 176.722 175.900 -0.047 0.000 1.089 199 Y CA -0.543 57.471 58.100 -0.143 0.000 1.049 199 Y CB 1.722 40.013 38.460 -0.282 0.000 1.296 199 Y HN 0.902 nan 8.280 nan 0.000 0.470 200 G N 0.458 109.363 108.800 0.175 0.000 2.361 200 G HA2 0.332 4.292 3.960 -0.000 0.000 0.260 200 G HA3 0.332 4.292 3.960 -0.000 0.000 0.260 200 G C 0.598 175.613 174.900 0.191 0.000 1.261 200 G CA -0.333 44.895 45.100 0.215 0.000 0.897 200 G HN 0.590 nan 8.290 nan 0.000 0.499 201 V N 2.853 122.832 119.914 0.107 0.000 2.332 201 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 201 V C 3.000 179.095 176.094 0.002 0.000 1.055 201 V CA 2.449 64.784 62.300 0.058 0.000 1.038 201 V CB -0.527 31.316 31.823 0.033 0.000 0.651 201 V HN 0.723 nan 8.190 nan 0.000 0.450 202 S N -1.043 114.624 115.700 -0.055 0.000 2.365 202 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 202 S C 1.816 176.242 174.600 -0.290 0.000 1.039 202 S CA 2.092 60.164 58.200 -0.213 0.000 1.033 202 S CB -0.466 62.515 63.200 -0.364 0.000 0.887 202 S HN 0.672 nan 8.310 nan 0.000 0.447 203 Y N 1.283 121.546 120.300 -0.062 0.000 2.200 203 Y HA 0.035 4.584 4.550 -0.000 0.000 0.290 203 Y C 2.213 178.015 175.900 -0.164 0.000 1.137 203 Y CA 0.661 58.698 58.100 -0.105 0.000 1.163 203 Y CB -0.470 37.938 38.460 -0.087 0.000 0.988 203 Y HN 0.130 nan 8.280 nan 0.000 0.518 204 L N -1.110 120.120 121.223 0.012 0.000 2.083 204 L HA -0.255 4.084 4.340 -0.000 0.000 0.209 204 L C 2.721 179.534 176.870 -0.095 0.000 1.083 204 L CA 1.495 56.292 54.840 -0.071 0.000 0.752 204 L CB -0.595 41.458 42.059 -0.011 0.000 0.899 204 L HN 0.215 nan 8.230 nan 0.000 0.433 205 S N -0.247 115.408 115.700 -0.076 0.000 2.359 205 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 205 S C 1.647 176.179 174.600 -0.113 0.000 1.035 205 S CA 1.765 59.915 58.200 -0.082 0.000 1.018 205 S CB -0.204 62.950 63.200 -0.077 0.000 0.876 205 S HN 0.417 nan 8.310 nan 0.000 0.448 206 D N 0.638 120.953 120.400 -0.142 0.000 2.219 206 D HA -0.028 4.611 4.640 -0.000 0.000 0.205 206 D C 1.882 178.058 176.300 -0.207 0.000 0.970 206 D CA 0.953 54.865 54.000 -0.147 0.000 0.851 206 D CB -0.232 40.482 40.800 -0.143 0.000 0.943 206 D HN 0.494 nan 8.370 nan 0.000 0.488 207 M N 0.034 119.439 119.600 -0.324 0.000 2.200 207 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 207 M C 2.079 178.209 176.300 -0.283 0.000 1.066 207 M CA 0.888 55.841 55.300 -0.579 0.000 1.127 207 M CB 0.267 32.409 32.600 -0.764 0.000 1.379 207 M HN -0.041 nan 8.290 nan 0.000 0.420 208 V N -3.333 116.479 119.914 -0.170 0.000 3.621 208 V HA 0.143 4.262 4.120 -0.000 0.000 0.285 208 V C 1.827 177.872 176.094 -0.082 0.000 1.346 208 V CA 0.301 62.542 62.300 -0.098 0.000 1.104 208 V CB -0.372 31.414 31.823 -0.062 0.000 0.913 208 V HN 0.197 nan 8.190 nan 0.000 0.432 209 K N 2.894 123.244 120.400 -0.083 0.000 2.044 209 K HA -0.046 4.274 4.320 -0.000 0.000 0.210 209 K C 1.943 178.507 176.600 -0.060 0.000 1.049 209 K CA 2.353 58.601 56.287 -0.064 0.000 0.927 209 K CB -1.204 31.259 32.500 -0.062 0.000 0.713 209 K HN 0.519 nan 8.250 nan 0.000 0.443 210 G N -0.360 108.403 108.800 -0.063 0.000 2.744 210 G HA2 0.051 4.011 3.960 -0.000 0.000 0.211 210 G HA3 0.051 4.011 3.960 -0.000 0.000 0.211 210 G C -0.048 174.785 174.900 -0.111 0.000 1.143 210 G CA -0.121 44.939 45.100 -0.067 0.000 0.788 210 G HN 0.112 nan 8.290 nan 0.000 0.534 211 L N 0.923 122.065 121.223 -0.136 0.000 2.452 211 L HA 0.498 4.838 4.340 -0.000 0.000 0.267 211 L C 1.201 177.995 176.870 -0.127 0.000 1.188 211 L CA -0.232 54.486 54.840 -0.203 0.000 0.821 211 L CB 0.611 42.562 42.059 -0.180 0.000 1.102 211 L HN 0.030 nan 8.230 nan 0.000 0.470 212 G N 0.661 109.386 108.800 -0.125 0.000 2.476 212 G HA2 0.317 4.276 3.960 -0.000 0.000 0.286 212 G HA3 0.317 4.276 3.960 -0.000 0.000 0.286 212 G C 0.570 175.455 174.900 -0.026 0.000 1.177 212 G CA -0.540 44.531 45.100 -0.049 0.000 0.870 212 G HN 0.726 nan 8.290 nan 0.000 0.528 213 K N 0.797 121.191 120.400 -0.009 0.000 2.152 213 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 213 K C 2.149 178.759 176.600 0.015 0.000 1.048 213 K CA 1.481 57.768 56.287 0.001 0.000 0.933 213 K CB 0.064 32.566 32.500 0.003 0.000 0.721 213 K HN 0.408 nan 8.250 nan 0.000 0.447 214 A N 1.056 123.892 122.820 0.026 0.000 2.387 214 A HA 0.045 4.365 4.320 -0.000 0.000 0.234 214 A C -0.326 177.300 177.584 0.070 0.000 1.253 214 A CA -0.233 51.828 52.037 0.041 0.000 0.894 214 A CB 0.162 19.185 19.000 0.039 0.000 0.963 214 A HN 0.052 nan 8.150 nan 0.000 0.508 215 D N 0.960 121.408 120.400 0.080 0.000 2.372 215 D HA 0.265 4.905 4.640 -0.000 0.000 0.243 215 D C -0.184 176.221 176.300 0.174 0.000 1.121 215 D CA 0.386 54.488 54.000 0.170 0.000 0.898 215 D CB 0.758 41.626 40.800 0.113 0.000 1.202 215 D HN 0.274 nan 8.370 nan 0.000 0.428 216 E N 0.372 120.714 120.200 0.237 0.000 2.229 216 E HA 0.361 4.711 4.350 -0.000 0.000 0.283 216 E C -1.011 175.736 176.600 0.245 0.000 1.030 216 E CA -0.451 56.055 56.400 0.178 0.000 0.836 216 E CB 1.085 30.860 29.700 0.126 0.000 1.068 216 E HN 0.033 nan 8.360 nan 0.000 0.401 217 V N 3.546 123.557 119.914 0.162 0.000 2.588 217 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 217 V C -0.280 175.871 176.094 0.095 0.000 1.042 217 V CA -0.856 61.539 62.300 0.158 0.000 0.877 217 V CB 2.194 34.084 31.823 0.111 0.000 0.996 217 V HN 0.668 nan 8.190 nan 0.000 0.425 218 T N 6.200 120.818 114.554 0.107 0.000 2.771 218 T HA 0.681 5.031 4.350 -0.000 0.000 0.281 218 T C -0.317 174.390 174.700 0.012 0.000 0.982 218 T CA -0.073 62.063 62.100 0.060 0.000 0.978 218 T CB 0.702 69.640 68.868 0.117 0.000 0.930 218 T HN 0.398 nan 8.240 nan 0.000 0.447 219 I N 3.431 123.981 120.570 -0.034 0.000 2.433 219 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 219 I C -0.075 176.010 176.117 -0.053 0.000 1.001 219 I CA -0.868 60.402 61.300 -0.050 0.000 1.119 219 I CB 1.795 39.776 38.000 -0.032 0.000 1.289 219 I HN 0.321 nan 8.210 nan 0.000 0.438 220 K N 6.969 127.259 120.400 -0.183 0.000 2.378 220 K HA 0.714 5.034 4.320 -0.000 0.000 0.252 220 K C -1.171 175.119 176.600 -0.516 0.000 0.931 220 K CA -0.573 55.483 56.287 -0.385 0.000 0.794 220 K CB 2.583 34.657 32.500 -0.711 0.000 1.181 220 K HN 0.539 nan 8.250 nan 0.000 0.425 221 F N -1.488 118.204 119.950 -0.430 0.000 2.985 221 F HA 0.824 5.351 4.527 -0.000 0.000 0.322 221 F C -0.641 175.316 175.800 0.261 0.000 1.187 221 F CA -1.028 56.927 58.000 -0.076 0.000 0.910 221 F CB 1.292 40.338 39.000 0.076 0.000 1.411 221 F HN 0.552 nan 8.300 nan 0.000 0.492 222 G N -0.005 108.980 108.800 0.308 0.000 2.687 222 G HA2 0.397 4.357 3.960 -0.000 0.000 0.291 222 G HA3 0.397 4.357 3.960 -0.000 0.000 0.291 222 G C -2.286 172.726 174.900 0.187 0.000 1.420 222 G CA -1.419 43.754 45.100 0.122 0.000 0.796 222 G HN 0.813 nan 8.290 nan 0.000 0.485 223 N N 1.825 120.585 118.700 0.100 0.000 2.434 223 N HA 0.272 5.012 4.740 -0.000 0.000 0.268 223 N C -0.203 175.367 175.510 0.100 0.000 1.256 223 N CA 0.174 53.288 53.050 0.107 0.000 0.914 223 N CB 0.404 38.927 38.487 0.059 0.000 1.088 223 N HN 0.511 nan 8.380 nan 0.000 0.478 224 E N -0.164 120.090 120.200 0.091 0.000 2.722 224 E HA -0.275 4.075 4.350 -0.000 0.000 0.265 224 E C -0.506 176.126 176.600 0.053 0.000 1.081 224 E CA 1.023 57.441 56.400 0.029 0.000 0.781 224 E CB -1.321 28.387 29.700 0.013 0.000 1.372 224 E HN 0.678 nan 8.360 nan 0.000 0.423 225 M N -0.730 118.956 119.600 0.143 0.000 2.762 225 M HA 0.436 4.915 4.480 -0.000 0.000 0.306 225 M C -2.339 174.146 176.300 0.308 0.000 1.223 225 M CA -2.132 53.288 55.300 0.201 0.000 0.896 225 M CB 1.617 34.373 32.600 0.259 0.000 1.684 225 M HN -0.306 nan 8.290 nan 0.000 0.491 226 P HA 0.212 nan 4.420 nan 0.000 0.274 226 P C -1.412 176.131 177.300 0.406 0.000 1.246 226 P CA -0.387 62.933 63.100 0.367 0.000 0.795 226 P CB 0.443 32.287 31.700 0.239 0.000 1.006 227 M N -0.315 119.359 119.600 0.123 0.000 2.436 227 M HA 0.522 5.002 4.480 -0.000 0.000 0.331 227 M C -0.663 175.550 176.300 -0.144 0.000 1.135 227 M CA -0.444 54.763 55.300 -0.155 0.000 0.987 227 M CB 2.358 34.502 32.600 -0.760 0.000 1.687 227 M HN 0.119 nan 8.290 nan 0.000 0.445 228 Q N 3.594 123.259 119.800 -0.224 0.000 2.333 228 Q HA 0.585 4.924 4.340 -0.000 0.000 0.265 228 Q C -1.807 174.127 176.000 -0.111 0.000 0.989 228 Q CA -0.536 55.201 55.803 -0.110 0.000 0.842 228 Q CB 1.869 30.556 28.738 -0.086 0.000 1.262 228 Q HN 0.994 nan 8.270 nan 0.000 0.451 229 M N 3.799 123.395 119.600 -0.006 0.000 2.311 229 M HA 0.426 4.906 4.480 -0.000 0.000 0.325 229 M C -1.552 174.788 176.300 0.068 0.000 1.061 229 M CA -0.244 55.078 55.300 0.038 0.000 0.957 229 M CB 1.490 34.138 32.600 0.080 0.000 1.646 229 M HN 0.593 nan 8.290 nan 0.000 0.434 230 E N 3.260 123.477 120.200 0.029 0.000 2.238 230 E HA 0.388 4.738 4.350 -0.000 0.000 0.267 230 E C -2.085 174.512 176.600 -0.005 0.000 0.887 230 E CA -0.732 55.627 56.400 -0.069 0.000 0.769 230 E CB 2.802 32.409 29.700 -0.154 0.000 1.187 230 E HN 0.588 nan 8.360 nan 0.000 0.416 231 Y N 2.000 122.147 120.300 -0.254 0.000 2.406 231 Y HA 0.391 4.941 4.550 -0.000 0.000 0.340 231 Y C -1.905 173.812 175.900 -0.306 0.000 0.975 231 Y CA -1.028 56.988 58.100 -0.140 0.000 1.056 231 Y CB 0.957 39.388 38.460 -0.048 0.000 1.210 231 Y HN 0.464 nan 8.280 nan 0.000 0.448 232 Y N 6.686 126.509 120.300 -0.795 0.000 2.361 232 Y HA 0.541 5.091 4.550 -0.000 0.000 0.332 232 Y C -0.240 175.168 175.900 -0.820 0.000 1.101 232 Y CA -0.910 56.825 58.100 -0.609 0.000 1.137 232 Y CB 1.664 39.931 38.460 -0.321 0.000 1.207 232 Y HN 0.632 nan 8.280 nan 0.000 0.463 233 I N 4.305 124.700 120.570 -0.292 0.000 2.406 233 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 233 I C -0.360 175.739 176.117 -0.029 0.000 0.999 233 I CA -0.757 60.453 61.300 -0.150 0.000 1.124 233 I CB 0.588 38.553 38.000 -0.059 0.000 1.289 233 I HN 0.683 nan 8.210 nan 0.000 0.441 234 R N 5.473 125.975 120.500 0.002 0.000 3.516 234 R HA -0.238 4.102 4.340 -0.000 0.000 0.271 234 R C 0.378 176.671 176.300 -0.013 0.000 1.098 234 R CA 1.092 57.195 56.100 0.006 0.000 0.732 234 R CB -2.211 28.105 30.300 0.026 0.000 1.152 234 R HN 1.040 nan 8.270 nan 0.000 0.455 235 D N -1.084 119.303 120.400 -0.021 0.000 3.324 235 D HA -0.254 4.385 4.640 -0.000 0.000 0.183 235 D C 1.091 177.404 176.300 0.020 0.000 1.646 235 D CA 2.288 56.266 54.000 -0.037 0.000 2.139 235 D CB -0.635 40.124 40.800 -0.067 0.000 1.346 235 D HN 0.480 nan 8.370 nan 0.000 0.405 236 E N 0.958 121.172 120.200 0.023 0.000 2.250 236 E HA 0.147 4.496 4.350 -0.000 0.000 0.192 236 E C 1.439 178.077 176.600 0.063 0.000 0.986 236 E CA 0.831 57.255 56.400 0.041 0.000 0.849 236 E CB 0.055 29.761 29.700 0.009 0.000 0.797 236 E HN 0.399 nan 8.360 nan 0.000 0.482 237 G N 1.678 110.498 108.800 0.034 0.000 2.448 237 G HA2 0.424 4.384 3.960 -0.000 0.000 0.285 237 G HA3 0.424 4.384 3.960 -0.000 0.000 0.285 237 G C -0.260 174.596 174.900 -0.074 0.000 1.176 237 G CA -0.556 44.538 45.100 -0.010 0.000 0.852 237 G HN 0.075 nan 8.290 nan 0.000 0.530 238 R N 0.193 120.604 120.500 -0.149 0.000 2.584 238 R HA 0.573 4.913 4.340 -0.000 0.000 0.276 238 R C -1.948 174.194 176.300 -0.263 0.000 1.046 238 R CA -1.042 54.859 56.100 -0.331 0.000 0.906 238 R CB 1.645 31.687 30.300 -0.431 0.000 1.215 238 R HN 0.454 nan 8.270 nan 0.000 0.449 239 L N 1.654 122.708 121.223 -0.282 0.000 2.305 239 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 239 L C -1.252 175.412 176.870 -0.344 0.000 1.013 239 L CA 0.286 54.959 54.840 -0.279 0.000 0.819 239 L CB 2.223 44.178 42.059 -0.172 0.000 1.227 239 L HN 0.839 nan 8.230 nan 0.000 0.417 240 T N 5.172 119.484 114.554 -0.403 0.000 2.861 240 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 240 T C -0.865 173.603 174.700 -0.387 0.000 1.003 240 T CA -0.091 61.828 62.100 -0.301 0.000 0.977 240 T CB 0.843 69.611 68.868 -0.168 0.000 0.996 240 T HN 0.292 nan 8.240 nan 0.000 0.448 241 F N 1.956 121.877 119.950 -0.048 0.000 2.532 241 F HA 0.697 5.223 4.527 -0.000 0.000 0.321 241 F C -0.468 175.306 175.800 -0.044 0.000 1.089 241 F CA -1.169 56.804 58.000 -0.044 0.000 0.926 241 F CB 1.721 40.690 39.000 -0.052 0.000 1.168 241 F HN 0.265 nan 8.300 nan 0.000 0.459 242 L N 4.885 126.209 121.223 0.169 0.000 2.342 242 L HA 0.599 4.939 4.340 -0.000 0.000 0.276 242 L C -1.651 175.255 176.870 0.061 0.000 0.997 242 L CA -0.689 54.212 54.840 0.101 0.000 0.838 242 L CB 1.282 43.400 42.059 0.099 0.000 1.224 242 L HN 0.555 nan 8.230 nan 0.000 0.416 243 L N 5.254 126.477 121.223 -0.001 0.000 2.296 243 L HA 0.863 5.202 4.340 -0.000 0.000 0.286 243 L C 0.127 177.022 176.870 0.042 0.000 1.023 243 L CA -0.151 54.658 54.840 -0.050 0.000 0.812 243 L CB 1.413 43.370 42.059 -0.170 0.000 1.223 243 L HN 0.752 nan 8.230 nan 0.000 0.421 244 A N 7.430 130.250 122.820 -0.001 0.000 2.445 244 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 244 A C -2.335 175.302 177.584 0.087 0.000 1.075 244 A CA -0.808 51.247 52.037 0.031 0.000 0.777 244 A CB -0.750 18.217 19.000 -0.054 0.000 1.013 244 A HN 0.666 nan 8.150 nan 0.000 0.493 245 P HA 0.280 nan 4.420 nan 0.000 0.274 245 P C -0.379 176.816 177.300 -0.176 0.000 1.237 245 P CA -0.325 62.655 63.100 -0.200 0.000 0.793 245 P CB 0.937 32.516 31.700 -0.203 0.000 0.977 246 R N 0.000 120.351 120.500 -0.249 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 246 R CB 0.000 30.242 30.300 -0.097 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535