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 3m1v_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQYYPGTTKV AQNRRNFCNP EYELEKLREI SDEDVVKILG HRAPGEEYPS DATA SEQUENCE VHPPLEEMDE PEDAIREMVE PIDGAKAGDR VRYIQFTDSM YFAPAQPYVR DATA SEQUENCE SRAYLCRYRG ADAGTLSGRQ IIETRERDLE KISKELLETE FFDPARSGVR DATA SEQUENCE GKSVHGHSLR LDEDGMMFDM LRRQIYNKDT GRVEMVKNQI GDELDEPVDL DATA SEQUENCE GEPLDEETLM EKTTIYRVDG EAYRDDVEAV EIMQRIHVLR SQGGFN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.293 177.584 -0.484 0.000 1.274 2 A CA 0.000 51.787 52.037 -0.417 0.000 0.836 2 A CB 0.000 18.559 19.000 -0.736 0.000 0.831 3 Q N -0.304 119.240 119.800 -0.427 0.000 2.378 3 Q HA 0.294 4.626 4.340 -0.013 0.000 0.229 3 Q C 0.544 176.534 176.000 -0.016 0.000 0.882 3 Q CA 1.034 56.734 55.803 -0.172 0.000 0.936 3 Q CB 0.043 28.746 28.738 -0.057 0.000 1.092 3 Q HN 1.113 nan 8.270 nan 0.000 0.535 4 Y N -1.465 118.882 120.300 0.077 0.000 2.760 4 Y HA -0.378 4.164 4.550 -0.014 0.000 0.484 4 Y C 0.035 176.062 175.900 0.213 0.000 1.172 4 Y CA 1.852 60.025 58.100 0.122 0.000 2.808 4 Y CB -1.373 37.152 38.460 0.107 0.000 0.948 4 Y HN 0.460 nan 8.280 nan 0.000 0.551 5 Y N 1.438 121.842 120.300 0.173 0.000 2.521 5 Y HA 0.561 5.104 4.550 -0.012 0.000 0.328 5 Y C -2.792 173.172 175.900 0.106 0.000 1.151 5 Y CA -2.447 55.731 58.100 0.130 0.000 1.054 5 Y CB 1.744 40.285 38.460 0.135 0.000 1.338 5 Y HN -0.180 nan 8.280 nan 0.000 0.453 6 P HA 0.716 nan 4.420 nan 0.000 0.278 6 P C -0.512 176.774 177.300 -0.024 0.000 1.258 6 P CA 0.095 63.101 63.100 -0.156 0.000 0.811 6 P CB 1.847 33.413 31.700 -0.224 0.000 1.063 7 G N -0.443 108.392 108.800 0.057 0.000 2.362 7 G HA2 0.186 4.138 3.960 -0.013 0.000 0.656 7 G HA3 0.186 4.138 3.960 -0.013 0.000 0.656 7 G C -0.126 174.853 174.900 0.130 0.000 1.376 7 G CA -0.017 45.163 45.100 0.133 0.000 0.971 7 G HN 0.697 nan 8.290 nan 0.000 0.636 8 T N -2.637 111.994 114.554 0.127 0.000 3.145 8 T HA 0.514 4.856 4.350 -0.013 0.000 0.281 8 T C 1.023 175.783 174.700 0.100 0.000 1.003 8 T CA 1.098 63.252 62.100 0.090 0.000 0.901 8 T CB 0.017 68.921 68.868 0.059 0.000 1.112 8 T HN 1.561 nan 8.240 nan 0.000 0.535 9 T N -0.321 114.323 114.554 0.149 0.000 2.881 9 T HA 0.463 4.805 4.350 -0.013 0.000 0.278 9 T C 1.111 175.853 174.700 0.070 0.000 0.982 9 T CA -0.910 61.270 62.100 0.134 0.000 0.989 9 T CB 1.767 70.779 68.868 0.241 0.000 1.058 9 T HN 0.018 nan 8.240 nan 0.000 0.529 10 K N -0.036 120.384 120.400 0.034 0.000 2.097 10 K HA -0.065 4.247 4.320 -0.013 0.000 0.206 10 K C 2.223 178.789 176.600 -0.057 0.000 1.049 10 K CA 0.952 57.232 56.287 -0.013 0.000 0.933 10 K CB -0.624 31.864 32.500 -0.020 0.000 0.717 10 K HN 0.355 nan 8.250 nan 0.000 0.442 11 V N 1.576 121.433 119.914 -0.095 0.000 2.287 11 V HA -0.314 3.798 4.120 -0.013 0.000 0.248 11 V C 2.399 178.377 176.094 -0.193 0.000 1.053 11 V CA 2.204 64.352 62.300 -0.254 0.000 1.027 11 V CB -0.718 30.703 31.823 -0.670 0.000 0.646 11 V HN 0.402 nan 8.190 nan 0.000 0.447 12 A N -0.759 122.042 122.820 -0.031 0.000 1.902 12 A HA -0.288 4.025 4.320 -0.013 0.000 0.217 12 A C 2.158 179.783 177.584 0.068 0.000 1.181 12 A CA 2.115 54.234 52.037 0.135 0.000 0.623 12 A CB -0.546 18.655 19.000 0.335 0.000 0.818 12 A HN 0.548 nan 8.150 nan 0.000 0.443 13 Q N 0.461 120.269 119.800 0.014 0.000 2.119 13 Q HA -0.137 4.195 4.340 -0.013 0.000 0.201 13 Q C 1.660 177.565 176.000 -0.159 0.000 0.972 13 Q CA 1.980 57.756 55.803 -0.047 0.000 0.847 13 Q CB -0.352 28.356 28.738 -0.049 0.000 0.903 13 Q HN 0.652 nan 8.270 nan 0.000 0.433 14 N N -0.016 118.580 118.700 -0.173 0.000 2.166 14 N HA -0.108 4.624 4.740 -0.013 0.000 0.186 14 N C 1.543 176.941 175.510 -0.187 0.000 1.019 14 N CA 1.187 54.082 53.050 -0.258 0.000 0.856 14 N CB -0.184 38.204 38.487 -0.164 0.000 0.993 14 N HN 0.298 nan 8.380 nan 0.000 0.426 15 R N 0.703 121.130 120.500 -0.122 0.000 2.092 15 R HA 0.073 4.405 4.340 -0.013 0.000 0.231 15 R C 2.208 178.440 176.300 -0.114 0.000 1.119 15 R CA 0.846 56.878 56.100 -0.115 0.000 0.970 15 R CB -0.087 30.026 30.300 -0.311 0.000 0.864 15 R HN 0.256 nan 8.270 nan 0.000 0.440 16 R N 0.396 120.843 120.500 -0.089 0.000 2.081 16 R HA -0.063 4.269 4.340 -0.013 0.000 0.235 16 R C 1.899 178.014 176.300 -0.309 0.000 1.131 16 R CA 1.292 57.339 56.100 -0.090 0.000 0.960 16 R CB -0.298 30.030 30.300 0.046 0.000 0.856 16 R HN 0.238 nan 8.270 nan 0.000 0.436 17 N N 0.429 118.854 118.700 -0.458 0.000 2.120 17 N HA -0.140 4.592 4.740 -0.013 0.000 0.188 17 N C 1.548 176.666 175.510 -0.655 0.000 1.024 17 N CA 1.260 53.788 53.050 -0.869 0.000 0.852 17 N CB -0.355 37.116 38.487 -1.693 0.000 1.003 17 N HN 0.090 nan 8.380 nan 0.000 0.424 18 F N 0.806 120.472 119.950 -0.474 0.000 2.216 18 F HA -0.108 4.411 4.527 -0.014 0.000 0.300 18 F C 2.364 178.018 175.800 -0.245 0.000 1.085 18 F CA 0.470 58.262 58.000 -0.348 0.000 1.326 18 F CB -0.526 38.262 39.000 -0.354 0.000 1.027 18 F HN 0.065 nan 8.300 nan 0.000 0.497 19 C N -0.759 118.430 119.300 -0.185 0.000 2.464 19 C HA -0.010 4.442 4.460 -0.013 0.000 0.278 19 C C 1.226 175.870 174.990 -0.576 0.000 1.375 19 C CA -0.082 58.714 59.018 -0.370 0.000 1.761 19 C CB -1.301 26.079 27.740 -0.599 0.000 1.944 19 C HN 0.232 nan 8.230 nan 0.000 0.509 20 N N 1.372 119.720 118.700 -0.587 0.000 2.402 20 N HA 0.130 4.862 4.740 -0.013 0.000 0.252 20 N C -1.813 173.668 175.510 -0.048 0.000 1.118 20 N CA -1.818 51.017 53.050 -0.358 0.000 0.945 20 N CB 1.041 39.425 38.487 -0.172 0.000 1.147 20 N HN 0.151 nan 8.380 nan 0.000 0.495 21 P HA -0.071 nan 4.420 nan 0.000 0.225 21 P C 0.430 177.763 177.300 0.055 0.000 1.148 21 P CA 1.071 64.189 63.100 0.031 0.000 0.779 21 P CB 0.361 32.083 31.700 0.036 0.000 0.780 22 E N -1.838 118.410 120.200 0.081 0.000 2.204 22 E HA -0.143 4.200 4.350 -0.013 0.000 0.194 22 E C 0.395 177.038 176.600 0.072 0.000 0.989 22 E CA 0.255 56.700 56.400 0.075 0.000 0.824 22 E CB -0.306 29.449 29.700 0.091 0.000 0.756 22 E HN 0.315 nan 8.360 nan 0.000 0.477 23 Y N 2.229 122.503 120.300 -0.043 0.000 2.359 23 Y HA 0.050 4.593 4.550 -0.012 0.000 0.334 23 Y C -0.001 175.856 175.900 -0.071 0.000 1.058 23 Y CA -0.586 57.470 58.100 -0.073 0.000 1.244 23 Y CB 0.579 38.962 38.460 -0.129 0.000 1.187 23 Y HN -0.200 nan 8.280 nan 0.000 0.510 24 E N 7.312 127.117 120.200 -0.657 0.000 2.104 24 E HA 0.171 4.513 4.350 -0.013 0.000 0.278 24 E C -0.840 175.312 176.600 -0.748 0.000 1.127 24 E CA -0.433 55.655 56.400 -0.519 0.000 0.897 24 E CB 0.244 29.732 29.700 -0.354 0.000 1.043 24 E HN 0.779 nan 8.360 nan 0.000 0.410 25 L N 4.348 125.377 121.223 -0.324 0.000 2.601 25 L HA -0.040 4.292 4.340 -0.013 0.000 0.277 25 L C 0.896 177.685 176.870 -0.135 0.000 1.219 25 L CA 0.609 55.368 54.840 -0.136 0.000 0.915 25 L CB 0.099 42.211 42.059 0.089 0.000 1.160 25 L HN 0.612 nan 8.230 nan 0.000 0.494 26 E N 4.387 124.521 120.200 -0.109 0.000 2.351 26 E HA 0.006 4.348 4.350 -0.013 0.000 0.266 26 E C -0.249 176.357 176.600 0.011 0.000 1.031 26 E CA -0.392 55.970 56.400 -0.064 0.000 0.911 26 E CB 0.618 30.296 29.700 -0.036 0.000 0.986 26 E HN 0.336 nan 8.360 nan 0.000 0.446 27 K N 4.973 125.380 120.400 0.012 0.000 2.276 27 K HA 0.132 4.444 4.320 -0.013 0.000 0.285 27 K C 0.348 176.977 176.600 0.049 0.000 1.062 27 K CA -0.194 56.121 56.287 0.047 0.000 0.918 27 K CB 0.541 33.061 32.500 0.033 0.000 1.055 27 K HN 0.639 nan 8.250 nan 0.000 0.477 28 L N 4.379 125.648 121.223 0.078 0.000 2.575 28 L HA 0.210 4.542 4.340 -0.013 0.000 0.228 28 L C 0.611 177.528 176.870 0.079 0.000 1.075 28 L CA -0.152 54.735 54.840 0.078 0.000 0.867 28 L CB 0.086 42.206 42.059 0.102 0.000 1.097 28 L HN 0.659 nan 8.230 nan 0.000 0.485 29 R N -0.233 120.318 120.500 0.086 0.000 2.692 29 R HA 0.526 4.858 4.340 -0.013 0.000 0.269 29 R C -1.434 174.905 176.300 0.065 0.000 1.030 29 R CA -0.782 55.366 56.100 0.080 0.000 0.882 29 R CB 1.815 32.182 30.300 0.111 0.000 1.250 29 R HN -0.253 nan 8.270 nan 0.000 0.465 30 E N 2.029 122.258 120.200 0.049 0.000 2.151 30 E HA 0.518 4.860 4.350 -0.013 0.000 0.275 30 E C -1.274 175.343 176.600 0.029 0.000 0.936 30 E CA -0.655 55.765 56.400 0.034 0.000 0.777 30 E CB 1.329 31.044 29.700 0.024 0.000 1.108 30 E HN 0.557 nan 8.360 nan 0.000 0.401 31 I N 3.354 123.936 120.570 0.020 0.000 2.498 31 I HA 0.285 4.447 4.170 -0.013 0.000 0.290 31 I C -0.067 176.048 176.117 -0.002 0.000 1.032 31 I CA -1.011 60.294 61.300 0.008 0.000 1.073 31 I CB 2.083 40.083 38.000 -0.000 0.000 1.251 31 I HN 0.616 nan 8.210 nan 0.000 0.426 32 S N 2.691 118.386 115.700 -0.007 0.000 2.584 32 S HA 0.105 4.567 4.470 -0.013 0.000 0.270 32 S C 0.604 175.193 174.600 -0.018 0.000 1.346 32 S CA -0.472 57.722 58.200 -0.011 0.000 1.018 32 S CB 1.039 64.231 63.200 -0.013 0.000 0.899 32 S HN 0.582 nan 8.310 nan 0.000 0.542 33 D N 0.926 121.316 120.400 -0.016 0.000 2.123 33 D HA -0.151 4.481 4.640 -0.013 0.000 0.196 33 D C 1.736 178.017 176.300 -0.031 0.000 0.992 33 D CA 1.802 55.790 54.000 -0.020 0.000 0.833 33 D CB -0.388 40.405 40.800 -0.012 0.000 0.954 33 D HN 0.894 nan 8.370 nan 0.000 0.455 34 E N 0.295 120.476 120.200 -0.033 0.000 2.110 34 E HA -0.181 4.161 4.350 -0.013 0.000 0.193 34 E C 1.187 177.758 176.600 -0.049 0.000 0.988 34 E CA 1.081 57.455 56.400 -0.042 0.000 0.804 34 E CB 0.193 29.870 29.700 -0.037 0.000 0.745 34 E HN 0.098 nan 8.360 nan 0.000 0.458 35 D N -0.171 120.204 120.400 -0.042 0.000 2.183 35 D HA -0.107 4.525 4.640 -0.013 0.000 0.203 35 D C 2.013 178.274 176.300 -0.066 0.000 0.969 35 D CA 0.632 54.603 54.000 -0.048 0.000 0.842 35 D CB -0.002 40.777 40.800 -0.034 0.000 0.957 35 D HN 0.095 nan 8.370 nan 0.000 0.484 36 V N 0.611 120.487 119.914 -0.062 0.000 2.343 36 V HA -0.201 3.912 4.120 -0.013 0.000 0.247 36 V C 2.625 178.659 176.094 -0.100 0.000 1.051 36 V CA 0.999 63.251 62.300 -0.081 0.000 1.036 36 V CB -0.404 31.380 31.823 -0.065 0.000 0.654 36 V HN 0.065 nan 8.190 nan 0.000 0.451 37 V N -0.314 119.551 119.914 -0.083 0.000 2.343 37 V HA -0.283 3.829 4.120 -0.013 0.000 0.247 37 V C 2.424 178.440 176.094 -0.129 0.000 1.051 37 V CA 2.057 64.301 62.300 -0.094 0.000 1.036 37 V CB -0.682 31.096 31.823 -0.076 0.000 0.654 37 V HN 0.545 nan 8.190 nan 0.000 0.451 38 K N -0.149 120.185 120.400 -0.110 0.000 2.026 38 K HA -0.111 4.202 4.320 -0.013 0.000 0.208 38 K C 2.030 178.543 176.600 -0.146 0.000 1.048 38 K CA 1.666 57.885 56.287 -0.113 0.000 0.929 38 K CB -0.317 32.135 32.500 -0.081 0.000 0.713 38 K HN 0.365 nan 8.250 nan 0.000 0.439 39 I N 1.063 121.544 120.570 -0.148 0.000 2.286 39 I HA -0.281 3.881 4.170 -0.013 0.000 0.248 39 I C 2.113 178.072 176.117 -0.264 0.000 1.115 39 I CA 1.114 62.310 61.300 -0.174 0.000 1.392 39 I CB -0.165 37.739 38.000 -0.160 0.000 1.065 39 I HN 0.138 nan 8.210 nan 0.000 0.418 40 L N 0.279 121.312 121.223 -0.317 0.000 2.056 40 L HA -0.075 4.257 4.340 -0.013 0.000 0.207 40 L C 1.790 178.188 176.870 -0.787 0.000 1.078 40 L CA 1.211 55.725 54.840 -0.544 0.000 0.749 40 L CB -0.794 40.995 42.059 -0.450 0.000 0.901 40 L HN 0.514 nan 8.230 nan 0.000 0.433 41 G N -1.202 107.297 108.800 -0.503 0.000 2.143 41 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.248 41 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.248 41 G C 0.566 175.256 174.900 -0.350 0.000 0.991 41 G CA 0.510 45.385 45.100 -0.375 0.000 0.689 41 G HN 0.454 nan 8.290 nan 0.000 0.522 42 H N -0.225 118.782 119.070 -0.105 0.000 2.520 42 H HA 0.161 4.710 4.556 -0.013 0.000 0.279 42 H C 1.686 176.982 175.328 -0.053 0.000 0.990 42 H CA 1.406 57.410 56.048 -0.073 0.000 1.288 42 H CB 0.516 30.229 29.762 -0.081 0.000 1.446 42 H HN 0.863 nan 8.280 nan 0.000 0.538 43 R N -0.193 120.316 120.500 0.015 0.000 2.739 43 R HA 0.716 5.048 4.340 -0.013 0.000 0.271 43 R C -1.192 175.068 176.300 -0.067 0.000 1.010 43 R CA -0.896 55.188 56.100 -0.027 0.000 0.897 43 R CB 1.612 31.883 30.300 -0.049 0.000 1.236 43 R HN -0.029 nan 8.270 nan 0.000 0.466 44 A N 2.298 125.076 122.820 -0.070 0.000 2.316 44 A HA 0.504 4.816 4.320 -0.013 0.000 0.284 44 A C -2.083 175.447 177.584 -0.090 0.000 1.115 44 A CA -1.832 50.161 52.037 -0.072 0.000 0.812 44 A CB 0.008 18.973 19.000 -0.058 0.000 1.064 44 A HN 0.675 nan 8.150 nan 0.000 0.489 45 P HA 0.122 nan 4.420 nan 0.000 0.262 45 P C 0.832 178.081 177.300 -0.085 0.000 1.182 45 P CA 1.593 64.642 63.100 -0.085 0.000 0.761 45 P CB 0.761 32.422 31.700 -0.065 0.000 0.795 46 G N 1.813 110.552 108.800 -0.103 0.000 2.195 46 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.246 46 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.246 46 G C 0.092 174.927 174.900 -0.108 0.000 0.984 46 G CA 0.208 45.252 45.100 -0.093 0.000 0.633 46 G HN 0.716 nan 8.290 nan 0.000 0.525 47 E N 1.232 121.353 120.200 -0.132 0.000 2.259 47 E HA 0.403 4.745 4.350 -0.013 0.000 0.281 47 E C 0.215 176.694 176.600 -0.203 0.000 1.027 47 E CA -0.649 55.673 56.400 -0.130 0.000 0.838 47 E CB 0.441 30.076 29.700 -0.108 0.000 1.066 47 E HN 0.302 nan 8.360 nan 0.000 0.401 48 E N 2.635 122.744 120.200 -0.152 0.000 2.404 48 E HA -0.035 4.307 4.350 -0.013 0.000 0.261 48 E C -0.638 175.859 176.600 -0.172 0.000 1.074 48 E CA 0.221 56.521 56.400 -0.166 0.000 0.917 48 E CB 0.205 29.872 29.700 -0.056 0.000 0.965 48 E HN 0.432 nan 8.360 nan 0.000 0.433 49 Y N 1.544 121.827 120.300 -0.027 0.000 2.650 49 Y HA 0.042 4.584 4.550 -0.013 0.000 0.331 49 Y C -1.549 174.328 175.900 -0.038 0.000 1.165 49 Y CA -1.104 56.975 58.100 -0.034 0.000 1.473 49 Y CB -0.616 37.819 38.460 -0.042 0.000 1.224 49 Y HN 0.235 nan 8.280 nan 0.000 0.533 50 P HA 0.157 nan 4.420 nan 0.000 0.271 50 P C -0.734 176.582 177.300 0.026 0.000 1.233 50 P CA -0.198 62.928 63.100 0.044 0.000 0.789 50 P CB 0.814 32.528 31.700 0.025 0.000 0.951 51 S N -0.200 115.495 115.700 -0.008 0.000 2.568 51 S HA 0.305 4.767 4.470 -0.013 0.000 0.302 51 S C 0.515 175.076 174.600 -0.066 0.000 1.082 51 S CA -0.615 57.550 58.200 -0.059 0.000 1.009 51 S CB 1.807 64.977 63.200 -0.050 0.000 1.069 51 S HN 0.296 nan 8.310 nan 0.000 0.500 52 V N 1.598 121.433 119.914 -0.131 0.000 3.263 52 V HA 0.235 4.347 4.120 -0.013 0.000 0.248 52 V C -0.241 175.852 176.094 -0.002 0.000 1.145 52 V CA 1.246 63.505 62.300 -0.068 0.000 1.107 52 V CB -0.302 31.487 31.823 -0.056 0.000 0.797 52 V HN 1.022 nan 8.190 nan 0.000 0.467 53 H N -2.022 117.047 119.070 -0.002 0.000 2.990 53 H HA 0.735 5.283 4.556 -0.013 0.000 0.343 53 H C -3.176 172.151 175.328 -0.001 0.000 1.270 53 H CA -2.588 53.460 56.048 -0.001 0.000 1.118 53 H CB 0.329 30.089 29.762 -0.004 0.000 1.861 53 H HN -0.168 nan 8.280 nan 0.000 0.544 54 P HA 0.197 nan 4.420 nan 0.000 0.273 54 P C -2.544 174.874 177.300 0.196 0.000 1.250 54 P CA -1.169 62.016 63.100 0.142 0.000 0.793 54 P CB -0.205 31.551 31.700 0.094 0.000 1.011 55 P HA 0.058 nan 4.420 nan 0.000 0.267 55 P C 0.919 178.275 177.300 0.093 0.000 1.200 55 P CA 0.277 63.428 63.100 0.086 0.000 0.772 55 P CB 0.259 31.983 31.700 0.041 0.000 0.855 56 L N 1.480 122.755 121.223 0.087 0.000 2.083 56 L HA -0.186 4.146 4.340 -0.013 0.000 0.209 56 L C 2.113 178.998 176.870 0.024 0.000 1.083 56 L CA 1.545 56.414 54.840 0.048 0.000 0.752 56 L CB -0.724 41.359 42.059 0.039 0.000 0.899 56 L HN 0.480 nan 8.230 nan 0.000 0.433 57 E N 0.404 120.619 120.200 0.025 0.000 2.267 57 E HA -0.224 4.118 4.350 -0.013 0.000 0.197 57 E C 1.543 178.152 176.600 0.015 0.000 0.998 57 E CA 1.120 57.529 56.400 0.016 0.000 0.830 57 E CB -0.020 29.689 29.700 0.015 0.000 0.751 57 E HN 0.633 nan 8.360 nan 0.000 0.491 58 E N -0.681 119.531 120.200 0.020 0.000 2.474 58 E HA 0.080 4.422 4.350 -0.013 0.000 0.195 58 E C 1.629 178.236 176.600 0.013 0.000 1.039 58 E CA -0.173 56.237 56.400 0.018 0.000 0.881 58 E CB 0.218 29.933 29.700 0.024 0.000 0.970 58 E HN 0.158 nan 8.360 nan 0.000 0.486 59 M N 0.273 119.877 119.600 0.008 0.000 2.216 59 M HA -0.057 4.415 4.480 -0.013 0.000 0.264 59 M C 0.145 176.440 176.300 -0.009 0.000 1.080 59 M CA 1.035 56.331 55.300 -0.007 0.000 1.153 59 M CB 0.308 32.892 32.600 -0.026 0.000 1.356 59 M HN -0.064 nan 8.290 nan 0.000 0.432 60 D N 1.750 122.146 120.400 -0.007 0.000 2.760 60 D HA -0.136 4.496 4.640 -0.013 0.000 0.244 60 D C -0.789 175.505 176.300 -0.011 0.000 1.123 60 D CA 0.420 54.417 54.000 -0.006 0.000 0.719 60 D CB -0.399 40.399 40.800 -0.003 0.000 1.045 60 D HN 0.573 nan 8.370 nan 0.000 0.426 61 E N 0.461 120.652 120.200 -0.015 0.000 2.373 61 E HA 0.507 4.850 4.350 -0.013 0.000 0.263 61 E C -1.727 174.867 176.600 -0.012 0.000 1.073 61 E CA -1.596 54.793 56.400 -0.017 0.000 0.894 61 E CB 0.287 29.973 29.700 -0.024 0.000 1.008 61 E HN 0.243 nan 8.360 nan 0.000 0.420 62 P HA -0.030 nan 4.420 nan 0.000 0.272 62 P C -0.398 176.898 177.300 -0.007 0.000 1.240 62 P CA -0.277 62.819 63.100 -0.007 0.000 0.791 62 P CB 0.447 32.143 31.700 -0.007 0.000 0.978 63 E N 0.574 120.771 120.200 -0.004 0.000 2.413 63 E HA 0.115 4.457 4.350 -0.013 0.000 0.263 63 E C -0.703 175.895 176.600 -0.003 0.000 1.015 63 E CA -0.160 56.238 56.400 -0.003 0.000 0.916 63 E CB 0.215 29.914 29.700 -0.002 0.000 0.947 63 E HN 0.320 nan 8.360 nan 0.000 0.440 64 D N 2.138 122.536 120.400 -0.002 0.000 2.591 64 D HA 0.196 4.828 4.640 -0.013 0.000 0.222 64 D C 0.105 176.405 176.300 0.000 0.000 1.360 64 D CA -0.092 53.907 54.000 -0.002 0.000 0.967 64 D CB 1.370 42.168 40.800 -0.004 0.000 1.456 64 D HN 0.431 nan 8.370 nan 0.000 0.588 65 A N 4.375 127.196 122.820 0.001 0.000 1.978 65 A HA -0.125 4.187 4.320 -0.013 0.000 0.220 65 A C 1.976 179.563 177.584 0.004 0.000 1.170 65 A CA 0.996 53.034 52.037 0.003 0.000 0.636 65 A CB -0.330 18.672 19.000 0.003 0.000 0.810 65 A HN 0.662 nan 8.150 nan 0.000 0.448 66 I N -0.486 120.086 120.570 0.004 0.000 2.202 66 I HA -0.165 3.997 4.170 -0.013 0.000 0.242 66 I C 2.499 178.620 176.117 0.006 0.000 1.091 66 I CA 1.703 63.007 61.300 0.006 0.000 1.368 66 I CB -1.364 36.639 38.000 0.006 0.000 1.058 66 I HN 0.456 nan 8.210 nan 0.000 0.410 67 R N 1.340 121.841 120.500 0.003 0.000 2.105 67 R HA -0.196 4.136 4.340 -0.013 0.000 0.239 67 R C 2.078 178.380 176.300 0.004 0.000 1.135 67 R CA 1.651 57.752 56.100 0.002 0.000 0.967 67 R CB -0.047 30.252 30.300 -0.003 0.000 0.861 67 R HN 0.405 nan 8.270 nan 0.000 0.442 68 E N -0.278 119.924 120.200 0.003 0.000 2.150 68 E HA -0.156 4.186 4.350 -0.013 0.000 0.193 68 E C 1.889 178.493 176.600 0.007 0.000 0.985 68 E CA 1.356 57.758 56.400 0.004 0.000 0.814 68 E CB 0.038 29.740 29.700 0.004 0.000 0.752 68 E HN 0.434 nan 8.360 nan 0.000 0.466 69 M N 0.252 119.857 119.600 0.008 0.000 2.514 69 M HA 0.035 4.507 4.480 -0.013 0.000 0.258 69 M C 0.072 176.379 176.300 0.012 0.000 1.119 69 M CA 0.370 55.675 55.300 0.010 0.000 1.111 69 M CB 0.886 33.492 32.600 0.010 0.000 1.390 69 M HN -0.167 nan 8.290 nan 0.000 0.475 70 V N 1.639 121.560 119.914 0.012 0.000 2.333 70 V HA 0.147 4.259 4.120 -0.013 0.000 0.274 70 V C -0.192 175.911 176.094 0.014 0.000 1.028 70 V CA -0.739 61.570 62.300 0.015 0.000 0.851 70 V CB 1.072 32.905 31.823 0.016 0.000 1.000 70 V HN 0.159 nan 8.190 nan 0.000 0.456 71 E N 8.612 128.822 120.200 0.016 0.000 2.324 71 E HA 0.276 4.618 4.350 -0.013 0.000 0.271 71 E C -2.251 174.358 176.600 0.015 0.000 1.028 71 E CA -1.184 55.225 56.400 0.014 0.000 0.890 71 E CB 0.778 30.486 29.700 0.014 0.000 1.004 71 E HN 0.455 nan 8.360 nan 0.000 0.431 72 P HA 0.135 nan 4.420 nan 0.000 0.275 72 P C -0.015 177.289 177.300 0.006 0.000 1.228 72 P CA -0.296 62.812 63.100 0.013 0.000 0.786 72 P CB 0.378 32.087 31.700 0.016 0.000 0.927 73 I N -1.128 119.444 120.570 0.003 0.000 2.938 73 I HA 0.051 4.214 4.170 -0.013 0.000 0.285 73 I C 0.645 176.745 176.117 -0.029 0.000 1.182 73 I CA -0.107 61.187 61.300 -0.011 0.000 1.388 73 I CB 0.157 38.147 38.000 -0.017 0.000 1.390 73 I HN 0.119 nan 8.210 nan 0.000 0.600 74 D N 3.720 124.094 120.400 -0.045 0.000 2.178 74 D HA -0.094 4.538 4.640 -0.013 0.000 0.201 74 D C 2.112 178.354 176.300 -0.097 0.000 0.980 74 D CA 1.764 55.727 54.000 -0.062 0.000 0.842 74 D CB -0.325 40.434 40.800 -0.069 0.000 0.948 74 D HN 0.903 nan 8.370 nan 0.000 0.472 75 G N 0.415 109.137 108.800 -0.130 0.000 2.448 75 G HA2 -0.062 3.890 3.960 -0.013 0.000 0.218 75 G HA3 -0.062 3.890 3.960 -0.013 0.000 0.218 75 G C 1.663 176.491 174.900 -0.120 0.000 1.135 75 G CA 0.829 45.821 45.100 -0.179 0.000 0.784 75 G HN 0.379 nan 8.290 nan 0.000 0.543 76 A N 1.129 123.914 122.820 -0.059 0.000 1.898 76 A HA 0.059 4.371 4.320 -0.013 0.000 0.216 76 A C 2.268 179.874 177.584 0.036 0.000 1.181 76 A CA 1.708 53.747 52.037 0.002 0.000 0.620 76 A CB -0.296 18.722 19.000 0.030 0.000 0.819 76 A HN 0.343 nan 8.150 nan 0.000 0.442 77 K N -0.205 120.199 120.400 0.006 0.000 2.103 77 K HA -0.095 4.217 4.320 -0.013 0.000 0.207 77 K C 2.039 178.645 176.600 0.010 0.000 1.048 77 K CA 1.221 57.518 56.287 0.016 0.000 0.930 77 K CB -0.272 32.227 32.500 -0.003 0.000 0.716 77 K HN 0.448 nan 8.250 nan 0.000 0.444 78 A N 0.220 123.018 122.820 -0.037 0.000 2.123 78 A HA 0.160 4.472 4.320 -0.013 0.000 0.214 78 A C 1.490 179.022 177.584 -0.086 0.000 1.152 78 A CA 0.944 52.948 52.037 -0.055 0.000 0.728 78 A CB -0.187 18.757 19.000 -0.094 0.000 0.814 78 A HN 0.413 nan 8.150 nan 0.000 0.464 79 G N -0.057 108.652 108.800 -0.153 0.000 2.136 79 G HA2 -0.199 3.753 3.960 -0.013 0.000 0.242 79 G HA3 -0.199 3.753 3.960 -0.013 0.000 0.242 79 G C -0.429 174.228 174.900 -0.405 0.000 0.989 79 G CA 0.132 44.956 45.100 -0.459 0.000 0.682 79 G HN 0.455 nan 8.290 nan 0.000 0.522 80 D N 0.294 120.540 120.400 -0.255 0.000 2.419 80 D HA 0.237 4.869 4.640 -0.013 0.000 0.236 80 D C 1.405 177.599 176.300 -0.177 0.000 1.165 80 D CA 0.168 54.053 54.000 -0.192 0.000 0.882 80 D CB 0.436 41.102 40.800 -0.224 0.000 1.201 80 D HN 0.475 nan 8.370 nan 0.000 0.443 81 R N 0.135 120.569 120.500 -0.110 0.000 2.734 81 R HA 0.199 4.531 4.340 -0.013 0.000 0.266 81 R C -0.357 175.885 176.300 -0.096 0.000 1.044 81 R CA -0.427 55.620 56.100 -0.088 0.000 1.128 81 R CB 0.387 30.650 30.300 -0.061 0.000 1.010 81 R HN 0.156 nan 8.270 nan 0.000 0.461 82 V N 4.135 124.005 119.914 -0.074 0.000 2.461 82 V HA 0.249 4.362 4.120 -0.013 0.000 0.275 82 V C 0.424 176.460 176.094 -0.097 0.000 1.047 82 V CA -0.044 62.214 62.300 -0.069 0.000 0.955 82 V CB 0.874 32.680 31.823 -0.028 0.000 0.988 82 V HN 0.643 nan 8.190 nan 0.000 0.471 83 R N 3.123 123.531 120.500 -0.154 0.000 2.947 83 R HA 0.625 4.957 4.340 -0.013 0.000 0.253 83 R C -1.184 175.028 176.300 -0.146 0.000 1.208 83 R CA -0.776 55.149 56.100 -0.291 0.000 1.012 83 R CB 1.945 31.758 30.300 -0.810 0.000 1.267 83 R HN 0.706 nan 8.270 nan 0.000 0.473 84 Y N -1.657 118.526 120.300 -0.195 0.000 2.581 84 Y HA 0.805 5.347 4.550 -0.013 0.000 0.345 84 Y C -0.884 175.070 175.900 0.092 0.000 1.036 84 Y CA -1.272 56.820 58.100 -0.014 0.000 1.042 84 Y CB 1.563 40.020 38.460 -0.005 0.000 1.289 84 Y HN 0.514 nan 8.280 nan 0.000 0.471 85 I N 2.186 122.774 120.570 0.031 0.000 2.686 85 I HA 0.463 4.625 4.170 -0.013 0.000 0.295 85 I C -1.706 174.477 176.117 0.110 0.000 1.114 85 I CA -0.759 60.496 61.300 -0.075 0.000 1.038 85 I CB 2.246 40.156 38.000 -0.150 0.000 1.238 85 I HN 0.939 nan 8.210 nan 0.000 0.420 86 Q N 5.946 125.730 119.800 -0.027 0.000 2.347 86 Q HA 0.539 4.872 4.340 -0.013 0.000 0.271 86 Q C -2.180 173.670 176.000 -0.251 0.000 1.064 86 Q CA -0.527 55.291 55.803 0.025 0.000 0.800 86 Q CB 2.109 30.924 28.738 0.127 0.000 1.304 86 Q HN 0.594 nan 8.270 nan 0.000 0.438 87 F N 0.612 120.621 119.950 0.098 0.000 2.546 87 F HA 0.526 5.045 4.527 -0.013 0.000 0.320 87 F C -0.098 175.746 175.800 0.074 0.000 1.076 87 F CA -0.621 57.444 58.000 0.109 0.000 0.928 87 F CB 2.710 41.791 39.000 0.136 0.000 1.189 87 F HN 0.334 nan 8.300 nan 0.000 0.465 88 T N 1.760 116.480 114.554 0.277 0.000 2.823 88 T HA 0.381 4.723 4.350 -0.013 0.000 0.279 88 T C -1.285 173.527 174.700 0.187 0.000 0.998 88 T CA -0.793 61.414 62.100 0.178 0.000 0.994 88 T CB 1.026 69.989 68.868 0.158 0.000 0.960 88 T HN 0.341 nan 8.240 nan 0.000 0.448 89 D N 1.740 122.209 120.400 0.114 0.000 2.502 89 D HA 0.246 4.878 4.640 -0.013 0.000 0.249 89 D C -0.241 176.105 176.300 0.077 0.000 1.092 89 D CA -0.328 53.721 54.000 0.081 0.000 0.839 89 D CB 2.048 42.860 40.800 0.020 0.000 1.264 89 D HN 0.425 nan 8.370 nan 0.000 0.511 90 S N 1.761 117.505 115.700 0.074 0.000 2.549 90 S HA 0.032 4.494 4.470 -0.013 0.000 0.286 90 S C 1.542 176.114 174.600 -0.046 0.000 1.314 90 S CA -0.198 58.040 58.200 0.063 0.000 1.062 90 S CB 0.485 63.755 63.200 0.117 0.000 0.865 90 S HN 0.375 nan 8.310 nan 0.000 0.498 91 M N 3.953 123.455 119.600 -0.162 0.000 2.632 91 M HA -0.009 4.463 4.480 -0.013 0.000 0.256 91 M C -0.433 175.431 176.300 -0.726 0.000 1.080 91 M CA 0.831 55.887 55.300 -0.406 0.000 1.084 91 M CB -0.200 32.130 32.600 -0.451 0.000 1.439 91 M HN 0.667 nan 8.290 nan 0.000 0.509 92 Y N 0.151 120.324 120.300 -0.212 0.000 2.767 92 Y HA 0.169 4.712 4.550 -0.013 0.000 0.354 92 Y C -0.408 175.444 175.900 -0.079 0.000 1.292 92 Y CA -0.684 57.262 58.100 -0.257 0.000 1.749 92 Y CB -1.173 37.262 38.460 -0.043 0.000 1.841 92 Y HN 0.112 nan 8.280 nan 0.000 0.454 93 F N -1.467 118.501 119.950 0.029 0.000 3.043 93 F HA -0.268 4.250 4.527 -0.015 0.000 0.290 93 F C 1.145 176.954 175.800 0.016 0.000 0.844 93 F CA -0.302 57.711 58.000 0.021 0.000 1.184 93 F CB -1.794 37.232 39.000 0.043 0.000 1.246 93 F HN 0.330 nan 8.300 nan 0.000 0.536 94 A N 0.941 123.822 122.820 0.101 0.000 2.466 94 A HA 0.418 4.730 4.320 -0.013 0.000 0.238 94 A C -0.606 177.020 177.584 0.070 0.000 1.074 94 A CA -0.211 51.868 52.037 0.071 0.000 0.774 94 A CB 0.078 19.096 19.000 0.030 0.000 1.015 94 A HN 0.112 nan 8.150 nan 0.000 0.498 95 P HA -0.006 nan 4.420 nan 0.000 0.215 95 P C 0.639 177.981 177.300 0.071 0.000 1.157 95 P CA 1.831 65.007 63.100 0.127 0.000 0.859 95 P CB 0.048 31.853 31.700 0.176 0.000 0.786 96 A N -0.281 122.497 122.820 -0.070 0.000 2.269 96 A HA 0.578 4.890 4.320 -0.013 0.000 0.319 96 A C 0.057 177.539 177.584 -0.170 0.000 1.110 96 A CA -0.230 51.612 52.037 -0.326 0.000 0.847 96 A CB 0.809 19.613 19.000 -0.327 0.000 1.161 96 A HN -0.015 nan 8.150 nan 0.000 0.497 97 Q N -0.919 118.753 119.800 -0.214 0.000 2.565 97 Q HA 0.326 4.658 4.340 -0.013 0.000 0.294 97 Q C -2.346 173.534 176.000 -0.200 0.000 1.005 97 Q CA -1.573 54.135 55.803 -0.159 0.000 0.771 97 Q CB 1.084 29.741 28.738 -0.136 0.000 1.486 97 Q HN 0.322 nan 8.270 nan 0.000 0.422 98 P HA -0.115 nan 4.420 nan 0.000 0.214 98 P C 0.933 177.995 177.300 -0.397 0.000 1.163 98 P CA 1.629 64.529 63.100 -0.333 0.000 0.883 98 P CB 0.056 31.507 31.700 -0.414 0.000 0.788 99 Y N -1.184 119.026 120.300 -0.151 0.000 2.314 99 Y HA -0.107 4.435 4.550 -0.012 0.000 0.293 99 Y C 2.360 178.157 175.900 -0.170 0.000 1.129 99 Y CA 0.540 58.556 58.100 -0.140 0.000 1.201 99 Y CB -1.462 36.938 38.460 -0.100 0.000 0.999 99 Y HN -0.270 nan 8.280 nan 0.000 0.541 100 V N 0.307 120.167 119.914 -0.091 0.000 2.282 100 V HA -0.380 3.732 4.120 -0.013 0.000 0.249 100 V C 2.347 178.322 176.094 -0.198 0.000 1.057 100 V CA 2.116 64.316 62.300 -0.167 0.000 1.032 100 V CB -0.467 31.200 31.823 -0.260 0.000 0.645 100 V HN 0.373 nan 8.190 nan 0.000 0.447 101 R N -0.446 119.875 120.500 -0.298 0.000 2.070 101 R HA -0.129 4.203 4.340 -0.013 0.000 0.233 101 R C 2.579 178.449 176.300 -0.717 0.000 1.137 101 R CA 1.810 57.592 56.100 -0.531 0.000 0.945 101 R CB -0.580 29.326 30.300 -0.657 0.000 0.845 101 R HN 0.431 nan 8.270 nan 0.000 0.430 102 S N 0.359 115.788 115.700 -0.452 0.000 2.383 102 S HA -0.069 4.394 4.470 -0.013 0.000 0.227 102 S C 1.833 176.403 174.600 -0.051 0.000 1.026 102 S CA 1.006 59.043 58.200 -0.271 0.000 0.981 102 S CB -0.088 63.053 63.200 -0.098 0.000 0.818 102 S HN 0.280 nan 8.310 nan 0.000 0.472 103 R N 1.215 121.711 120.500 -0.008 0.000 2.073 103 R HA -0.049 4.284 4.340 -0.013 0.000 0.234 103 R C 2.601 178.947 176.300 0.076 0.000 1.134 103 R CA 1.410 57.546 56.100 0.062 0.000 0.952 103 R CB -0.535 29.802 30.300 0.061 0.000 0.850 103 R HN 0.397 nan 8.270 nan 0.000 0.433 104 A N 0.522 123.380 122.820 0.064 0.000 1.902 104 A HA -0.171 4.141 4.320 -0.013 0.000 0.217 104 A C 1.810 179.529 177.584 0.224 0.000 1.181 104 A CA 1.179 53.309 52.037 0.156 0.000 0.623 104 A CB -0.636 18.564 19.000 0.333 0.000 0.818 104 A HN 0.279 nan 8.150 nan 0.000 0.443 105 Y N -0.947 119.402 120.300 0.081 0.000 2.224 105 Y HA -0.075 4.468 4.550 -0.012 0.000 0.289 105 Y C 1.980 177.924 175.900 0.074 0.000 1.146 105 Y CA 0.693 58.866 58.100 0.120 0.000 1.182 105 Y CB -0.871 37.718 38.460 0.214 0.000 0.983 105 Y HN 0.193 nan 8.280 nan 0.000 0.524 106 L N -1.779 119.586 121.223 0.236 0.000 2.558 106 L HA -0.023 4.309 4.340 -0.013 0.000 0.225 106 L C 1.955 178.894 176.870 0.114 0.000 1.128 106 L CA 0.631 55.571 54.840 0.167 0.000 0.868 106 L CB -0.504 41.642 42.059 0.146 0.000 1.006 106 L HN 0.197 nan 8.230 nan 0.000 0.454 107 C N -1.322 118.033 119.300 0.091 0.000 2.507 107 C HA 0.031 4.483 4.460 -0.013 0.000 0.280 107 C C 2.703 177.688 174.990 -0.010 0.000 1.345 107 C CA 0.153 59.215 59.018 0.073 0.000 1.736 107 C CB -0.412 27.378 27.740 0.084 0.000 2.060 107 C HN 0.453 nan 8.230 nan 0.000 0.498 108 R N -1.452 118.950 120.500 -0.163 0.000 2.206 108 R HA 0.136 4.468 4.340 -0.013 0.000 0.198 108 R C -0.490 175.594 176.300 -0.360 0.000 0.986 108 R CA 0.690 56.565 56.100 -0.376 0.000 1.029 108 R CB 0.178 29.997 30.300 -0.801 0.000 0.966 108 R HN 0.443 nan 8.270 nan 0.000 0.487 109 Y N 0.348 120.694 120.300 0.075 0.000 2.446 109 Y HA 0.416 4.959 4.550 -0.013 0.000 0.345 109 Y C 0.130 176.051 175.900 0.035 0.000 0.984 109 Y CA -1.386 56.730 58.100 0.026 0.000 1.058 109 Y CB 1.035 39.472 38.460 -0.039 0.000 1.220 109 Y HN -0.296 nan 8.280 nan 0.000 0.455 110 R N 0.282 120.895 120.500 0.188 0.000 2.500 110 R HA 0.494 4.827 4.340 -0.013 0.000 0.275 110 R C 0.557 176.910 176.300 0.089 0.000 1.051 110 R CA -0.168 55.998 56.100 0.110 0.000 1.088 110 R CB 0.699 31.044 30.300 0.076 0.000 1.063 110 R HN 0.985 nan 8.270 nan 0.000 0.511 111 G N 0.363 109.206 108.800 0.071 0.000 2.323 111 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.292 111 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.292 111 G C -0.249 174.683 174.900 0.054 0.000 1.040 111 G CA 0.399 45.529 45.100 0.051 0.000 0.942 111 G HN 0.764 nan 8.290 nan 0.000 0.506 112 A N -0.160 122.709 122.820 0.083 0.000 2.318 112 A HA 0.674 4.986 4.320 -0.013 0.000 0.324 112 A C -0.294 177.352 177.584 0.103 0.000 1.170 112 A CA -0.189 51.908 52.037 0.100 0.000 0.810 112 A CB 1.348 20.451 19.000 0.171 0.000 1.198 112 A HN 0.417 nan 8.150 nan 0.000 0.484 113 D N 2.195 122.651 120.400 0.094 0.000 2.460 113 D HA 0.554 5.186 4.640 -0.013 0.000 0.232 113 D C -0.209 176.162 176.300 0.119 0.000 1.079 113 D CA 0.048 54.103 54.000 0.091 0.000 0.864 113 D CB 1.153 41.990 40.800 0.063 0.000 1.048 113 D HN 0.648 nan 8.370 nan 0.000 0.523 114 A N 2.675 125.577 122.820 0.137 0.000 2.317 114 A HA 0.773 5.085 4.320 -0.013 0.000 0.327 114 A C 0.308 177.934 177.584 0.070 0.000 1.178 114 A CA -0.471 51.653 52.037 0.146 0.000 0.817 114 A CB 1.339 20.448 19.000 0.181 0.000 1.189 114 A HN 0.535 nan 8.150 nan 0.000 0.489 115 G N 0.748 109.570 108.800 0.037 0.000 2.530 115 G HA2 0.563 4.515 3.960 -0.013 0.000 0.316 115 G HA3 0.563 4.515 3.960 -0.013 0.000 0.316 115 G C -0.658 174.194 174.900 -0.079 0.000 1.298 115 G CA -0.315 44.779 45.100 -0.009 0.000 0.948 115 G HN 0.650 nan 8.290 nan 0.000 0.486 116 T N 1.850 116.323 114.554 -0.134 0.000 2.797 116 T HA 0.675 5.017 4.350 -0.013 0.000 0.279 116 T C -0.400 174.135 174.700 -0.276 0.000 0.991 116 T CA -0.165 61.747 62.100 -0.313 0.000 0.979 116 T CB 1.311 69.776 68.868 -0.672 0.000 0.943 116 T HN 0.301 nan 8.240 nan 0.000 0.444 117 L N 1.150 122.203 121.223 -0.283 0.000 2.397 117 L HA 0.520 4.853 4.340 -0.013 0.000 0.251 117 L C 1.573 178.273 176.870 -0.284 0.000 1.064 117 L CA -0.818 53.893 54.840 -0.215 0.000 0.859 117 L CB 1.049 43.030 42.059 -0.130 0.000 1.468 117 L HN 0.640 nan 8.230 nan 0.000 0.411 118 S N -1.020 114.523 115.700 -0.263 0.000 2.387 118 S HA -0.018 4.445 4.470 -0.013 0.000 0.226 118 S C 1.269 175.404 174.600 -0.776 0.000 1.026 118 S CA 0.845 58.783 58.200 -0.436 0.000 0.972 118 S CB -0.506 62.514 63.200 -0.300 0.000 0.814 118 S HN 0.836 nan 8.310 nan 0.000 0.477 119 G N 1.484 109.991 108.800 -0.488 0.000 3.277 119 G HA2 0.486 4.439 3.960 -0.013 0.000 0.243 119 G HA3 0.486 4.439 3.960 -0.013 0.000 0.243 119 G C 0.168 175.008 174.900 -0.100 0.000 1.107 119 G CA -0.751 44.163 45.100 -0.311 0.000 0.771 119 G HN 0.686 nan 8.290 nan 0.000 0.544 120 R N -1.158 119.269 120.500 -0.122 0.000 2.687 120 R HA 0.634 4.967 4.340 -0.013 0.000 0.265 120 R C -2.032 174.225 176.300 -0.072 0.000 1.048 120 R CA -0.965 55.110 56.100 -0.042 0.000 0.884 120 R CB 0.987 31.277 30.300 -0.018 0.000 1.258 120 R HN -0.025 nan 8.270 nan 0.000 0.469 121 Q N 2.424 122.219 119.800 -0.007 0.000 2.309 121 Q HA 0.528 4.860 4.340 -0.013 0.000 0.273 121 Q C -1.773 174.280 176.000 0.087 0.000 1.040 121 Q CA -0.752 55.033 55.803 -0.030 0.000 0.834 121 Q CB 2.745 31.422 28.738 -0.101 0.000 1.345 121 Q HN 0.803 nan 8.270 nan 0.000 0.414 122 I N 4.088 124.709 120.570 0.085 0.000 2.647 122 I HA 0.576 4.738 4.170 -0.013 0.000 0.295 122 I C -1.370 174.882 176.117 0.225 0.000 1.078 122 I CA -1.050 60.347 61.300 0.161 0.000 1.048 122 I CB 2.018 40.067 38.000 0.082 0.000 1.239 122 I HN 0.771 nan 8.210 nan 0.000 0.421 123 I N 6.326 127.057 120.570 0.267 0.000 2.509 123 I HA 0.450 4.612 4.170 -0.013 0.000 0.293 123 I C -1.145 175.053 176.117 0.134 0.000 1.020 123 I CA -0.279 61.147 61.300 0.210 0.000 1.088 123 I CB 1.518 39.617 38.000 0.164 0.000 1.267 123 I HN 0.615 nan 8.210 nan 0.000 0.430 124 E N 5.211 125.470 120.200 0.098 0.000 2.187 124 E HA 0.516 4.859 4.350 -0.013 0.000 0.268 124 E C -1.035 175.577 176.600 0.021 0.000 0.896 124 E CA -0.599 55.841 56.400 0.067 0.000 0.766 124 E CB 2.515 32.255 29.700 0.066 0.000 1.142 124 E HN 0.564 nan 8.360 nan 0.000 0.408 125 T N 0.679 115.220 114.554 -0.021 0.000 2.693 125 T HA 0.226 4.568 4.350 -0.013 0.000 0.304 125 T C -1.191 173.467 174.700 -0.071 0.000 1.471 125 T CA -0.865 61.212 62.100 -0.039 0.000 0.993 125 T CB 1.005 69.841 68.868 -0.053 0.000 1.554 125 T HN 0.263 nan 8.240 nan 0.000 0.496 126 R N 1.968 122.422 120.500 -0.077 0.000 2.640 126 R HA 0.104 4.437 4.340 -0.013 0.000 0.270 126 R C 1.394 177.608 176.300 -0.144 0.000 1.024 126 R CA 0.178 56.212 56.100 -0.111 0.000 1.085 126 R CB 0.196 30.428 30.300 -0.114 0.000 0.963 126 R HN 0.871 nan 8.270 nan 0.000 0.426 127 E N 3.230 123.335 120.200 -0.159 0.000 2.049 127 E HA -0.270 4.072 4.350 -0.013 0.000 0.198 127 E C 1.808 178.310 176.600 -0.162 0.000 1.007 127 E CA 1.850 58.176 56.400 -0.122 0.000 0.809 127 E CB 0.122 29.810 29.700 -0.019 0.000 0.749 127 E HN 0.555 nan 8.360 nan 0.000 0.450 128 R N 0.186 120.434 120.500 -0.421 0.000 2.115 128 R HA -0.111 4.221 4.340 -0.013 0.000 0.230 128 R C 1.377 177.565 176.300 -0.186 0.000 1.111 128 R CA 1.675 57.529 56.100 -0.410 0.000 0.976 128 R CB -0.224 29.611 30.300 -0.775 0.000 0.870 128 R HN 0.177 nan 8.270 nan 0.000 0.445 129 D N 1.235 121.529 120.400 -0.177 0.000 2.194 129 D HA -0.096 4.536 4.640 -0.013 0.000 0.204 129 D C 1.975 178.186 176.300 -0.149 0.000 0.964 129 D CA 0.673 54.591 54.000 -0.136 0.000 0.846 129 D CB -0.027 40.702 40.800 -0.117 0.000 0.962 129 D HN 0.179 nan 8.370 nan 0.000 0.490 130 L N 1.736 122.875 121.223 -0.141 0.000 2.042 130 L HA -0.170 4.162 4.340 -0.013 0.000 0.210 130 L C 1.926 178.721 176.870 -0.126 0.000 1.076 130 L CA 1.761 56.513 54.840 -0.146 0.000 0.749 130 L CB -0.359 41.633 42.059 -0.111 0.000 0.893 130 L HN -0.095 nan 8.230 nan 0.000 0.432 131 E N -0.489 119.668 120.200 -0.071 0.000 2.077 131 E HA -0.230 4.112 4.350 -0.013 0.000 0.193 131 E C 2.100 178.656 176.600 -0.073 0.000 0.989 131 E CA 1.448 57.822 56.400 -0.044 0.000 0.800 131 E CB -0.105 29.612 29.700 0.029 0.000 0.746 131 E HN 0.547 nan 8.360 nan 0.000 0.452 132 K N 0.471 120.820 120.400 -0.085 0.000 2.057 132 K HA -0.083 4.229 4.320 -0.013 0.000 0.206 132 K C 2.188 178.701 176.600 -0.145 0.000 1.050 132 K CA 0.892 57.126 56.287 -0.088 0.000 0.935 132 K CB -0.098 32.360 32.500 -0.070 0.000 0.715 132 K HN 0.115 nan 8.250 nan 0.000 0.439 133 I N 1.148 121.564 120.570 -0.257 0.000 2.179 133 I HA -0.290 3.872 4.170 -0.013 0.000 0.242 133 I C 2.228 178.140 176.117 -0.341 0.000 1.088 133 I CA 1.168 62.189 61.300 -0.465 0.000 1.357 133 I CB -0.181 37.384 38.000 -0.724 0.000 1.051 133 I HN 0.060 nan 8.210 nan 0.000 0.409 134 S N 0.363 115.923 115.700 -0.234 0.000 2.382 134 S HA -0.243 4.219 4.470 -0.013 0.000 0.228 134 S C 1.926 176.470 174.600 -0.094 0.000 1.027 134 S CA 1.544 59.658 58.200 -0.142 0.000 0.991 134 S CB -0.236 62.895 63.200 -0.114 0.000 0.823 134 S HN 0.288 nan 8.310 nan 0.000 0.469 135 K N 1.883 122.233 120.400 -0.085 0.000 2.032 135 K HA -0.138 4.174 4.320 -0.013 0.000 0.209 135 K C 2.024 178.613 176.600 -0.018 0.000 1.048 135 K CA 1.857 58.117 56.287 -0.044 0.000 0.927 135 K CB -0.335 32.146 32.500 -0.033 0.000 0.712 135 K HN 0.444 nan 8.250 nan 0.000 0.441 136 E N 0.043 120.231 120.200 -0.021 0.000 2.077 136 E HA -0.160 4.182 4.350 -0.013 0.000 0.193 136 E C 1.905 178.555 176.600 0.083 0.000 0.989 136 E CA 1.230 57.666 56.400 0.059 0.000 0.800 136 E CB -0.109 29.651 29.700 0.100 0.000 0.746 136 E HN 0.368 nan 8.360 nan 0.000 0.452 137 L N 0.404 121.588 121.223 -0.064 0.000 2.131 137 L HA -0.176 4.157 4.340 -0.013 0.000 0.210 137 L C 2.411 179.237 176.870 -0.074 0.000 1.092 137 L CA 0.791 55.536 54.840 -0.159 0.000 0.759 137 L CB -0.258 41.594 42.059 -0.344 0.000 0.903 137 L HN 0.259 nan 8.230 nan 0.000 0.435 138 L N -1.158 120.036 121.223 -0.048 0.000 2.249 138 L HA -0.049 4.283 4.340 -0.013 0.000 0.207 138 L C 2.289 179.188 176.870 0.049 0.000 1.090 138 L CA 0.707 55.465 54.840 -0.135 0.000 0.802 138 L CB -0.151 41.810 42.059 -0.162 0.000 0.947 138 L HN 0.197 nan 8.230 nan 0.000 0.453 139 E N -0.585 119.666 120.200 0.085 0.000 2.318 139 E HA -0.034 4.308 4.350 -0.013 0.000 0.193 139 E C 0.921 177.620 176.600 0.166 0.000 0.998 139 E CA 0.740 57.212 56.400 0.120 0.000 0.859 139 E CB 0.327 30.074 29.700 0.079 0.000 0.812 139 E HN 0.481 nan 8.360 nan 0.000 0.492 140 T N -1.340 113.342 114.554 0.213 0.000 2.893 140 T HA 0.092 4.434 4.350 -0.013 0.000 0.279 140 T C 1.035 175.901 174.700 0.278 0.000 0.991 140 T CA -0.669 61.567 62.100 0.226 0.000 0.950 140 T CB 1.170 70.196 68.868 0.262 0.000 1.223 140 T HN 0.070 nan 8.240 nan 0.000 0.585 141 E N -0.344 119.986 120.200 0.216 0.000 2.515 141 E HA -0.054 4.288 4.350 -0.013 0.000 0.201 141 E C 0.889 177.703 176.600 0.356 0.000 1.071 141 E CA 0.382 56.908 56.400 0.210 0.000 0.880 141 E CB -0.637 29.113 29.700 0.083 0.000 0.828 141 E HN 0.589 nan 8.360 nan 0.000 0.540 142 F N 0.760 120.929 119.950 0.365 0.000 2.333 142 F HA 0.062 4.581 4.527 -0.013 0.000 0.300 142 F C 0.654 176.520 175.800 0.111 0.000 1.083 142 F CA 0.839 58.957 58.000 0.198 0.000 1.395 142 F CB 0.103 39.142 39.000 0.065 0.000 1.056 142 F HN 0.062 nan 8.300 nan 0.000 0.529 143 F N -0.032 120.018 119.950 0.167 0.000 2.547 143 F HA 0.367 4.886 4.527 -0.013 0.000 0.316 143 F C -0.878 174.992 175.800 0.116 0.000 1.121 143 F CA -1.450 56.602 58.000 0.087 0.000 0.911 143 F CB 1.141 40.182 39.000 0.068 0.000 1.179 143 F HN -0.253 nan 8.300 nan 0.000 0.443 144 D N 6.926 127.020 120.400 -0.511 0.000 2.362 144 D HA 0.484 5.116 4.640 -0.013 0.000 0.247 144 D C -2.258 173.546 176.300 -0.825 0.000 1.050 144 D CA -2.308 51.431 54.000 -0.434 0.000 0.839 144 D CB 2.800 43.498 40.800 -0.171 0.000 1.283 144 D HN 0.219 nan 8.370 nan 0.000 0.477 145 P HA 0.124 nan 4.420 nan 0.000 0.255 145 P C 0.322 177.542 177.300 -0.133 0.000 1.248 145 P CA 0.204 63.098 63.100 -0.343 0.000 0.807 145 P CB 0.652 32.379 31.700 0.045 0.000 1.150 146 A N 0.591 123.344 122.820 -0.111 0.000 1.942 146 A HA 0.084 4.396 4.320 -0.013 0.000 0.209 146 A C 2.092 179.650 177.584 -0.044 0.000 1.214 146 A CA 0.536 52.545 52.037 -0.047 0.000 0.686 146 A CB -0.203 18.770 19.000 -0.044 0.000 0.871 146 A HN -0.074 nan 8.150 nan 0.000 0.460 147 R N 0.421 120.880 120.500 -0.069 0.000 2.334 147 R HA 0.296 4.628 4.340 -0.013 0.000 0.216 147 R C -0.428 175.863 176.300 -0.015 0.000 0.905 147 R CA 0.265 56.361 56.100 -0.008 0.000 1.064 147 R CB -0.025 30.293 30.300 0.029 0.000 1.046 147 R HN 0.421 nan 8.270 nan 0.000 0.508 148 S N -0.805 114.834 115.700 -0.103 0.000 2.599 148 S HA 0.803 5.265 4.470 -0.013 0.000 0.294 148 S C -0.169 174.523 174.600 0.152 0.000 1.094 148 S CA -0.773 57.438 58.200 0.018 0.000 0.931 148 S CB 2.758 65.920 63.200 -0.064 0.000 1.093 148 S HN 0.267 nan 8.310 nan 0.000 0.488 149 G N 0.234 109.267 108.800 0.390 0.000 2.682 149 G HA2 0.558 4.510 3.960 -0.013 0.000 0.300 149 G HA3 0.558 4.510 3.960 -0.013 0.000 0.300 149 G C -1.368 173.750 174.900 0.363 0.000 1.391 149 G CA -0.621 44.710 45.100 0.385 0.000 0.990 149 G HN 0.634 nan 8.290 nan 0.000 0.501 150 V N 1.662 121.680 119.914 0.174 0.000 2.368 150 V HA 0.576 4.688 4.120 -0.013 0.000 0.266 150 V C 0.155 176.172 176.094 -0.127 0.000 1.045 150 V CA -0.543 61.602 62.300 -0.258 0.000 0.899 150 V CB 0.243 31.842 31.823 -0.374 0.000 1.006 150 V HN 0.704 nan 8.190 nan 0.000 0.470 151 R N 3.170 123.600 120.500 -0.116 0.000 2.531 151 R HA 0.440 4.772 4.340 -0.013 0.000 0.293 151 R C 0.891 177.209 176.300 0.030 0.000 1.124 151 R CA -0.410 55.683 56.100 -0.012 0.000 0.945 151 R CB 1.917 32.239 30.300 0.036 0.000 1.195 151 R HN 0.777 nan 8.270 nan 0.000 0.433 152 G N 2.301 111.153 108.800 0.086 0.000 2.838 152 G HA2 -0.050 3.902 3.960 -0.013 0.000 0.210 152 G HA3 -0.050 3.902 3.960 -0.013 0.000 0.210 152 G C 0.193 175.100 174.900 0.011 0.000 1.153 152 G CA 0.392 45.581 45.100 0.148 0.000 0.778 152 G HN 0.502 nan 8.290 nan 0.000 0.539 153 K N -2.184 118.230 120.400 0.023 0.000 2.579 153 K HA 0.517 4.829 4.320 -0.013 0.000 0.284 153 K C -0.505 176.116 176.600 0.034 0.000 0.990 153 K CA -0.423 55.870 56.287 0.011 0.000 0.880 153 K CB 0.830 33.332 32.500 0.005 0.000 1.488 153 K HN -0.008 nan 8.250 nan 0.000 0.425 154 S N -0.346 115.382 115.700 0.046 0.000 3.667 154 S HA -0.131 4.331 4.470 -0.013 0.000 0.405 154 S C 0.520 175.194 174.600 0.124 0.000 0.913 154 S CA 0.591 58.838 58.200 0.079 0.000 1.288 154 S CB -2.065 61.169 63.200 0.057 0.000 0.905 154 S HN 1.031 nan 8.310 nan 0.000 0.550 155 V N -1.942 118.057 119.914 0.143 0.000 3.506 155 V HA 0.225 4.337 4.120 -0.013 0.000 0.263 155 V C 0.939 177.184 176.094 0.253 0.000 1.203 155 V CA 0.836 63.231 62.300 0.159 0.000 1.133 155 V CB -0.510 31.377 31.823 0.107 0.000 0.802 155 V HN 0.722 nan 8.190 nan 0.000 0.459 156 H N 1.591 120.780 119.070 0.197 0.000 3.177 156 H HA 0.358 4.906 4.556 -0.013 0.000 0.313 156 H C 1.258 176.796 175.328 0.351 0.000 0.983 156 H CA 1.917 58.110 56.048 0.241 0.000 1.358 156 H CB 0.409 30.324 29.762 0.254 0.000 1.294 156 H HN 0.558 nan 8.280 nan 0.000 0.587 157 G N 3.332 112.093 108.800 -0.063 0.000 2.977 157 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.211 157 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.211 157 G C 1.302 176.192 174.900 -0.018 0.000 0.994 157 G CA 0.278 45.408 45.100 0.050 0.000 0.795 157 G HN 0.863 nan 8.290 nan 0.000 0.518 158 H N 1.797 120.841 119.070 -0.042 0.000 2.422 158 H HA -0.001 4.547 4.556 -0.014 0.000 0.298 158 H C 1.988 177.272 175.328 -0.073 0.000 1.098 158 H CA 2.097 58.122 56.048 -0.038 0.000 1.315 158 H CB -0.363 29.369 29.762 -0.049 0.000 1.382 158 H HN 0.628 nan 8.280 nan 0.000 0.523 159 S N -0.021 115.204 115.700 -0.790 0.000 2.554 159 S HA 0.279 4.741 4.470 -0.013 0.000 0.226 159 S C 0.409 174.851 174.600 -0.263 0.000 0.980 159 S CA -0.693 57.138 58.200 -0.615 0.000 0.939 159 S CB 0.062 62.761 63.200 -0.835 0.000 0.832 159 S HN 0.023 nan 8.310 nan 0.000 0.486 160 L N 2.356 123.463 121.223 -0.194 0.000 2.421 160 L HA 0.464 4.796 4.340 -0.013 0.000 0.263 160 L C 0.742 177.646 176.870 0.057 0.000 1.122 160 L CA -0.375 54.398 54.840 -0.111 0.000 0.804 160 L CB 0.481 42.413 42.059 -0.211 0.000 1.150 160 L HN 0.115 nan 8.230 nan 0.000 0.457 161 R N 1.344 121.830 120.500 -0.023 0.000 2.679 161 R HA 0.238 4.570 4.340 -0.013 0.000 0.268 161 R C -0.598 175.636 176.300 -0.110 0.000 1.044 161 R CA -0.271 55.750 56.100 -0.132 0.000 1.105 161 R CB 0.114 30.342 30.300 -0.120 0.000 0.989 161 R HN 0.429 nan 8.270 nan 0.000 0.447 162 L N 2.247 123.337 121.223 -0.221 0.000 2.464 162 L HA 0.051 4.383 4.340 -0.013 0.000 0.264 162 L C 0.713 177.539 176.870 -0.072 0.000 1.199 162 L CA -0.431 54.342 54.840 -0.111 0.000 0.818 162 L CB 0.274 42.241 42.059 -0.154 0.000 1.102 162 L HN 0.717 nan 8.230 nan 0.000 0.473 163 D N 0.565 120.948 120.400 -0.029 0.000 2.398 163 D HA -0.063 4.569 4.640 -0.013 0.000 0.247 163 D C 1.014 177.278 176.300 -0.061 0.000 1.227 163 D CA -0.430 53.557 54.000 -0.022 0.000 0.980 163 D CB 0.390 41.199 40.800 0.015 0.000 1.106 163 D HN 0.639 nan 8.370 nan 0.000 0.493 164 E N 0.383 120.556 120.200 -0.044 0.000 2.187 164 E HA -0.285 4.057 4.350 -0.013 0.000 0.199 164 E C 0.251 176.793 176.600 -0.096 0.000 1.004 164 E CA 1.480 57.848 56.400 -0.052 0.000 0.813 164 E CB -0.480 29.207 29.700 -0.021 0.000 0.736 164 E HN 0.567 nan 8.360 nan 0.000 0.468 165 D N 0.320 120.632 120.400 -0.145 0.000 2.340 165 D HA 0.123 4.755 4.640 -0.013 0.000 0.220 165 D C 1.059 177.127 176.300 -0.387 0.000 1.039 165 D CA 0.932 54.733 54.000 -0.332 0.000 0.866 165 D CB 0.420 40.932 40.800 -0.480 0.000 0.913 165 D HN 0.472 nan 8.370 nan 0.000 0.523 166 G N 0.918 109.589 108.800 -0.215 0.000 2.143 166 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.249 166 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.249 166 G C 0.346 175.168 174.900 -0.131 0.000 0.981 166 G CA -0.076 44.926 45.100 -0.164 0.000 0.665 166 G HN 0.131 nan 8.290 nan 0.000 0.528 167 M N 0.407 119.931 119.600 -0.128 0.000 2.233 167 M HA 0.489 4.961 4.480 -0.013 0.000 0.355 167 M C 0.877 177.181 176.300 0.006 0.000 1.191 167 M CA -0.771 54.497 55.300 -0.053 0.000 1.101 167 M CB 1.244 33.823 32.600 -0.035 0.000 1.592 167 M HN 0.368 nan 8.290 nan 0.000 0.461 168 M N 2.377 122.002 119.600 0.040 0.000 2.252 168 M HA 0.095 4.567 4.480 -0.013 0.000 0.333 168 M C -0.506 175.873 176.300 0.131 0.000 1.111 168 M CA 0.002 55.361 55.300 0.099 0.000 1.140 168 M CB 0.454 33.117 32.600 0.105 0.000 1.538 168 M HN 0.520 nan 8.290 nan 0.000 0.448 169 F N 4.059 124.020 119.950 0.017 0.000 2.602 169 F HA 0.092 4.611 4.527 -0.013 0.000 0.367 169 F C -0.319 175.515 175.800 0.057 0.000 1.126 169 F CA 0.640 58.660 58.000 0.034 0.000 1.321 169 F CB 0.323 39.341 39.000 0.030 0.000 1.094 169 F HN 0.557 nan 8.300 nan 0.000 0.594 170 D N 6.655 126.597 120.400 -0.764 0.000 2.736 170 D HA 0.086 4.719 4.640 -0.013 0.000 0.243 170 D C 0.587 176.366 176.300 -0.868 0.000 1.304 170 D CA -0.482 53.172 54.000 -0.577 0.000 0.934 170 D CB 1.452 42.126 40.800 -0.210 0.000 1.382 170 D HN 0.806 nan 8.370 nan 0.000 0.571 171 M N 3.301 122.481 119.600 -0.699 0.000 2.195 171 M HA -0.109 4.363 4.480 -0.013 0.000 0.260 171 M C 0.551 176.738 176.300 -0.188 0.000 1.066 171 M CA 1.586 56.685 55.300 -0.335 0.000 1.089 171 M CB 0.240 32.867 32.600 0.046 0.000 1.377 171 M HN 0.488 nan 8.290 nan 0.000 0.411 172 L N -0.832 120.304 121.223 -0.146 0.000 2.640 172 L HA 0.193 4.525 4.340 -0.013 0.000 0.230 172 L C 0.276 177.095 176.870 -0.085 0.000 1.123 172 L CA -0.246 54.545 54.840 -0.081 0.000 0.900 172 L CB -0.108 41.927 42.059 -0.040 0.000 1.146 172 L HN 0.228 nan 8.230 nan 0.000 0.484 173 R N 0.992 121.413 120.500 -0.131 0.000 3.158 173 R HA -0.229 4.103 4.340 -0.013 0.000 0.244 173 R C 1.064 177.340 176.300 -0.039 0.000 0.900 173 R CA 0.191 56.238 56.100 -0.088 0.000 0.618 173 R CB -1.278 28.976 30.300 -0.076 0.000 1.061 173 R HN 0.433 nan 8.270 nan 0.000 0.471 174 R N 0.532 121.016 120.500 -0.026 0.000 2.115 174 R HA -0.042 4.291 4.340 -0.013 0.000 0.226 174 R C 0.426 176.742 176.300 0.026 0.000 1.100 174 R CA 1.158 57.257 56.100 -0.002 0.000 0.980 174 R CB 0.183 30.485 30.300 0.002 0.000 0.875 174 R HN 0.401 nan 8.270 nan 0.000 0.445 175 Q N 0.655 120.480 119.800 0.043 0.000 2.341 175 Q HA 0.333 4.665 4.340 -0.013 0.000 0.268 175 Q C -1.195 174.848 176.000 0.072 0.000 1.013 175 Q CA -0.464 55.386 55.803 0.079 0.000 0.798 175 Q CB 2.287 31.101 28.738 0.127 0.000 1.253 175 Q HN 0.013 nan 8.270 nan 0.000 0.457 176 I N 2.828 123.440 120.570 0.071 0.000 2.339 176 I HA 0.187 4.349 4.170 -0.013 0.000 0.290 176 I C -0.496 175.687 176.117 0.110 0.000 0.994 176 I CA -0.862 60.483 61.300 0.076 0.000 1.191 176 I CB 0.648 38.671 38.000 0.038 0.000 1.343 176 I HN 0.633 nan 8.210 nan 0.000 0.458 177 Y N 7.181 127.489 120.300 0.013 0.000 2.402 177 Y HA 0.184 4.727 4.550 -0.013 0.000 0.333 177 Y C 0.478 176.384 175.900 0.011 0.000 1.076 177 Y CA 0.103 58.211 58.100 0.014 0.000 1.299 177 Y CB 0.504 38.971 38.460 0.012 0.000 1.197 177 Y HN 0.551 nan 8.280 nan 0.000 0.517 178 N N 5.768 124.161 118.700 -0.512 0.000 2.457 178 N HA 0.120 4.852 4.740 -0.013 0.000 0.250 178 N C 0.130 175.323 175.510 -0.529 0.000 0.982 178 N CA -0.192 52.646 53.050 -0.353 0.000 0.941 178 N CB 1.027 39.375 38.487 -0.232 0.000 1.120 178 N HN 0.797 nan 8.380 nan 0.000 0.505 179 K N 1.763 122.046 120.400 -0.195 0.000 2.209 179 K HA -0.071 4.242 4.320 -0.013 0.000 0.204 179 K C 0.156 176.722 176.600 -0.056 0.000 1.048 179 K CA 0.980 57.253 56.287 -0.023 0.000 0.940 179 K CB 0.360 32.919 32.500 0.099 0.000 0.729 179 K HN 0.494 nan 8.250 nan 0.000 0.451 180 D N -0.035 120.316 120.400 -0.081 0.000 2.347 180 D HA -0.066 4.566 4.640 -0.013 0.000 0.215 180 D C 1.679 177.932 176.300 -0.078 0.000 0.976 180 D CA 1.247 55.213 54.000 -0.058 0.000 0.884 180 D CB 0.356 41.129 40.800 -0.045 0.000 0.915 180 D HN 0.379 nan 8.370 nan 0.000 0.526 181 T N -5.000 109.469 114.554 -0.141 0.000 2.954 181 T HA 0.331 4.674 4.350 -0.013 0.000 0.252 181 T C 1.662 176.272 174.700 -0.150 0.000 0.983 181 T CA 0.657 62.682 62.100 -0.124 0.000 0.941 181 T CB 0.873 69.670 68.868 -0.117 0.000 1.141 181 T HN 0.077 nan 8.240 nan 0.000 0.500 182 G N 2.094 110.714 108.800 -0.299 0.000 2.148 182 G HA2 -0.245 3.707 3.960 -0.013 0.000 0.254 182 G HA3 -0.245 3.707 3.960 -0.013 0.000 0.254 182 G C 0.044 174.837 174.900 -0.178 0.000 0.981 182 G CA 0.185 45.154 45.100 -0.218 0.000 0.670 182 G HN 0.753 nan 8.290 nan 0.000 0.528 183 R N -0.935 119.409 120.500 -0.260 0.000 2.732 183 R HA 0.679 5.011 4.340 -0.013 0.000 0.278 183 R C -0.448 175.785 176.300 -0.112 0.000 0.976 183 R CA -0.870 55.169 56.100 -0.102 0.000 0.963 183 R CB 2.261 32.527 30.300 -0.057 0.000 1.150 183 R HN 0.061 nan 8.270 nan 0.000 0.478 184 V N 1.800 121.734 119.914 0.033 0.000 2.483 184 V HA 0.270 4.382 4.120 -0.013 0.000 0.295 184 V C -0.156 175.978 176.094 0.065 0.000 1.035 184 V CA -0.541 61.808 62.300 0.083 0.000 0.896 184 V CB 1.662 33.581 31.823 0.160 0.000 0.986 184 V HN 0.703 nan 8.190 nan 0.000 0.447 185 E N 3.079 123.309 120.200 0.051 0.000 2.222 185 E HA 0.436 4.779 4.350 -0.013 0.000 0.267 185 E C -0.942 175.691 176.600 0.055 0.000 0.884 185 E CA -1.109 55.318 56.400 0.044 0.000 0.764 185 E CB 2.333 32.042 29.700 0.014 0.000 1.169 185 E HN 0.555 nan 8.360 nan 0.000 0.413 186 M N 3.722 123.355 119.600 0.055 0.000 2.156 186 M HA 0.033 4.506 4.480 -0.013 0.000 0.345 186 M C 0.084 176.392 176.300 0.014 0.000 1.398 186 M CA 0.052 55.378 55.300 0.043 0.000 1.148 186 M CB 0.667 33.287 32.600 0.034 0.000 1.663 186 M HN 0.447 nan 8.290 nan 0.000 0.464 187 V N 1.535 121.454 119.914 0.009 0.000 3.643 187 V HA 0.446 4.558 4.120 -0.013 0.000 0.280 187 V C 0.300 176.386 176.094 -0.014 0.000 1.351 187 V CA 0.277 62.575 62.300 -0.004 0.000 1.073 187 V CB -0.648 31.174 31.823 -0.002 0.000 0.863 187 V HN 0.722 nan 8.190 nan 0.000 0.436 188 K N 1.747 122.137 120.400 -0.017 0.000 2.444 188 K HA 0.481 4.793 4.320 -0.013 0.000 0.252 188 K C -0.565 176.010 176.600 -0.043 0.000 0.993 188 K CA -0.642 55.628 56.287 -0.028 0.000 0.847 188 K CB 1.669 34.155 32.500 -0.024 0.000 1.340 188 K HN 0.379 nan 8.250 nan 0.000 0.446 189 N N 0.095 118.759 118.700 -0.059 0.000 2.327 189 N HA -0.087 4.645 4.740 -0.013 0.000 0.257 189 N C 0.670 176.130 175.510 -0.084 0.000 1.281 189 N CA -0.009 52.985 53.050 -0.093 0.000 0.942 189 N CB 0.192 38.606 38.487 -0.121 0.000 1.199 189 N HN 0.672 nan 8.380 nan 0.000 0.532 190 Q N -1.605 118.120 119.800 -0.126 0.000 2.291 190 Q HA -0.049 4.283 4.340 -0.013 0.000 0.205 190 Q C 0.953 176.943 176.000 -0.016 0.000 0.970 190 Q CA 0.938 56.685 55.803 -0.092 0.000 0.876 190 Q CB -0.255 28.389 28.738 -0.157 0.000 0.935 190 Q HN 0.586 nan 8.270 nan 0.000 0.455 191 I N 0.495 121.062 120.570 -0.006 0.000 3.684 191 I HA 0.223 4.385 4.170 -0.013 0.000 0.304 191 I C 0.994 177.114 176.117 0.006 0.000 1.278 191 I CA 1.084 62.403 61.300 0.032 0.000 1.272 191 I CB 0.238 38.275 38.000 0.063 0.000 1.029 191 I HN 0.478 nan 8.210 nan 0.000 0.458 192 G N 0.203 108.995 108.800 -0.014 0.000 2.163 192 G HA2 -0.198 3.755 3.960 -0.013 0.000 0.213 192 G HA3 -0.198 3.755 3.960 -0.013 0.000 0.213 192 G C -0.084 174.806 174.900 -0.018 0.000 0.991 192 G CA -0.008 45.083 45.100 -0.015 0.000 0.653 192 G HN 0.342 nan 8.290 nan 0.000 0.518 193 D N 1.285 121.671 120.400 -0.023 0.000 2.302 193 D HA 0.393 5.025 4.640 -0.013 0.000 0.248 193 D C 0.743 177.026 176.300 -0.028 0.000 1.094 193 D CA -0.090 53.896 54.000 -0.024 0.000 0.897 193 D CB 0.816 41.601 40.800 -0.025 0.000 1.200 193 D HN 0.475 nan 8.370 nan 0.000 0.429 194 E N 0.975 121.161 120.200 -0.023 0.000 2.384 194 E HA 0.128 4.470 4.350 -0.013 0.000 0.266 194 E C -0.025 176.558 176.600 -0.028 0.000 1.012 194 E CA -0.090 56.297 56.400 -0.023 0.000 0.901 194 E CB 0.910 30.599 29.700 -0.018 0.000 0.967 194 E HN 0.241 nan 8.360 nan 0.000 0.435 195 L N 3.071 124.277 121.223 -0.029 0.000 2.375 195 L HA 0.025 4.357 4.340 -0.013 0.000 0.271 195 L C 1.546 178.400 176.870 -0.027 0.000 1.107 195 L CA -0.593 54.227 54.840 -0.033 0.000 0.806 195 L CB 0.685 42.724 42.059 -0.034 0.000 1.146 195 L HN 0.677 nan 8.230 nan 0.000 0.447 196 D N 0.748 121.131 120.400 -0.028 0.000 2.144 196 D HA -0.147 4.485 4.640 -0.013 0.000 0.199 196 D C 0.036 176.324 176.300 -0.021 0.000 0.984 196 D CA 1.306 55.291 54.000 -0.024 0.000 0.834 196 D CB 0.128 40.913 40.800 -0.026 0.000 0.955 196 D HN 0.567 nan 8.370 nan 0.000 0.465 197 E N 0.148 120.334 120.200 -0.022 0.000 2.308 197 E HA 0.358 4.700 4.350 -0.013 0.000 0.275 197 E C -2.624 173.965 176.600 -0.018 0.000 0.890 197 E CA -2.071 54.317 56.400 -0.019 0.000 0.754 197 E CB 2.926 32.615 29.700 -0.019 0.000 1.207 197 E HN 0.031 nan 8.360 nan 0.000 0.426 198 P HA 0.067 nan 4.420 nan 0.000 0.272 198 P C -0.532 176.764 177.300 -0.007 0.000 1.223 198 P CA -0.316 62.779 63.100 -0.009 0.000 0.784 198 P CB 0.812 32.509 31.700 -0.005 0.000 0.923 199 V N 2.314 122.227 119.914 -0.002 0.000 2.370 199 V HA 0.133 4.245 4.120 -0.013 0.000 0.283 199 V C 0.487 176.595 176.094 0.023 0.000 1.023 199 V CA -0.392 61.910 62.300 0.004 0.000 0.857 199 V CB 0.860 32.679 31.823 -0.006 0.000 0.985 199 V HN 0.577 nan 8.190 nan 0.000 0.443 200 D N 3.797 124.211 120.400 0.024 0.000 2.417 200 D HA 0.193 4.825 4.640 -0.013 0.000 0.250 200 D C 0.581 176.922 176.300 0.068 0.000 1.166 200 D CA 0.148 54.171 54.000 0.038 0.000 0.881 200 D CB 0.829 41.644 40.800 0.025 0.000 1.164 200 D HN 0.488 nan 8.370 nan 0.000 0.467 201 L N 3.461 124.746 121.223 0.104 0.000 2.857 201 L HA 0.410 4.742 4.340 -0.013 0.000 0.249 201 L C 1.133 178.099 176.870 0.160 0.000 1.172 201 L CA -0.009 54.933 54.840 0.170 0.000 0.980 201 L CB -0.550 41.675 42.059 0.275 0.000 1.299 201 L HN 0.777 nan 8.230 nan 0.000 0.535 202 G N 0.751 109.613 108.800 0.103 0.000 2.685 202 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.387 202 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.387 202 G C -0.623 174.328 174.900 0.085 0.000 1.324 202 G CA -0.810 44.343 45.100 0.088 0.000 0.878 202 G HN 0.204 nan 8.290 nan 0.000 0.527 203 E N 1.121 121.366 120.200 0.076 0.000 2.301 203 E HA 0.412 4.755 4.350 -0.013 0.000 0.275 203 E C -2.068 174.586 176.600 0.091 0.000 1.030 203 E CA -1.380 55.074 56.400 0.089 0.000 0.852 203 E CB 0.839 30.583 29.700 0.073 0.000 1.060 203 E HN 0.307 nan 8.360 nan 0.000 0.401 204 P HA -0.073 nan 4.420 nan 0.000 0.266 204 P C -0.510 176.815 177.300 0.042 0.000 1.193 204 P CA 0.267 63.403 63.100 0.059 0.000 0.770 204 P CB 0.430 32.164 31.700 0.056 0.000 0.836 205 L N 2.393 123.629 121.223 0.021 0.000 2.461 205 L HA 0.091 4.423 4.340 -0.013 0.000 0.272 205 L C 1.145 178.023 176.870 0.015 0.000 1.197 205 L CA -0.267 54.586 54.840 0.020 0.000 0.836 205 L CB -0.094 41.976 42.059 0.018 0.000 1.105 205 L HN 0.495 nan 8.230 nan 0.000 0.477 206 D N 0.635 121.042 120.400 0.011 0.000 2.398 206 D HA 0.022 4.655 4.640 -0.013 0.000 0.247 206 D C 0.624 176.917 176.300 -0.013 0.000 1.227 206 D CA -0.420 53.581 54.000 0.001 0.000 0.980 206 D CB 0.633 41.434 40.800 0.002 0.000 1.106 206 D HN 0.493 nan 8.370 nan 0.000 0.493 207 E N -0.725 119.460 120.200 -0.024 0.000 2.072 207 E HA -0.212 4.130 4.350 -0.013 0.000 0.191 207 E C 1.696 178.248 176.600 -0.080 0.000 0.985 207 E CA 1.266 57.635 56.400 -0.051 0.000 0.801 207 E CB -0.064 29.604 29.700 -0.053 0.000 0.750 207 E HN 0.747 nan 8.360 nan 0.000 0.452 208 E N 0.274 120.438 120.200 -0.061 0.000 2.070 208 E HA -0.223 4.119 4.350 -0.013 0.000 0.197 208 E C 1.669 178.236 176.600 -0.054 0.000 1.004 208 E CA 1.905 58.268 56.400 -0.062 0.000 0.805 208 E CB 0.014 29.690 29.700 -0.039 0.000 0.744 208 E HN 0.139 nan 8.360 nan 0.000 0.451 209 T N 1.188 115.722 114.554 -0.033 0.000 2.857 209 T HA -0.046 4.296 4.350 -0.013 0.000 0.266 209 T C 1.904 176.593 174.700 -0.018 0.000 1.048 209 T CA 0.975 63.063 62.100 -0.020 0.000 1.139 209 T CB -0.135 68.730 68.868 -0.004 0.000 0.874 209 T HN 0.141 nan 8.240 nan 0.000 0.455 210 L N 0.391 121.603 121.223 -0.019 0.000 2.046 210 L HA -0.070 4.262 4.340 -0.013 0.000 0.208 210 L C 2.632 179.483 176.870 -0.032 0.000 1.077 210 L CA 0.842 55.685 54.840 0.006 0.000 0.747 210 L CB -0.497 41.582 42.059 0.033 0.000 0.896 210 L HN 0.239 nan 8.230 nan 0.000 0.432 211 M N -0.698 118.825 119.600 -0.128 0.000 2.229 211 M HA -0.173 4.299 4.480 -0.013 0.000 0.264 211 M C 2.043 178.292 176.300 -0.084 0.000 1.063 211 M CA 1.476 56.668 55.300 -0.180 0.000 1.114 211 M CB -1.011 31.441 32.600 -0.247 0.000 1.387 211 M HN 0.264 nan 8.290 nan 0.000 0.420 212 E N 0.086 120.250 120.200 -0.059 0.000 2.106 212 E HA -0.150 4.192 4.350 -0.013 0.000 0.192 212 E C 1.675 178.252 176.600 -0.038 0.000 0.984 212 E CA 0.949 57.324 56.400 -0.043 0.000 0.806 212 E CB 0.090 29.770 29.700 -0.033 0.000 0.750 212 E HN 0.494 nan 8.360 nan 0.000 0.458 213 K N -0.065 120.324 120.400 -0.020 0.000 2.355 213 K HA 0.087 4.399 4.320 -0.013 0.000 0.198 213 K C 0.682 177.302 176.600 0.033 0.000 1.039 213 K CA -0.009 56.270 56.287 -0.014 0.000 1.075 213 K CB 0.852 33.360 32.500 0.013 0.000 0.870 213 K HN -0.082 nan 8.250 nan 0.000 0.540 214 T N 0.800 115.383 114.554 0.048 0.000 2.899 214 T HA 0.037 4.379 4.350 -0.013 0.000 0.295 214 T C 1.069 175.781 174.700 0.019 0.000 1.033 214 T CA 0.067 62.221 62.100 0.090 0.000 1.084 214 T CB 0.977 69.966 68.868 0.201 0.000 0.979 214 T HN 0.281 nan 8.240 nan 0.000 0.532 215 T N 2.267 116.819 114.554 -0.004 0.000 3.129 215 T HA 0.350 4.692 4.350 -0.013 0.000 0.267 215 T C 0.542 175.128 174.700 -0.189 0.000 1.018 215 T CA -0.391 61.640 62.100 -0.114 0.000 0.903 215 T CB -0.301 68.518 68.868 -0.082 0.000 1.067 215 T HN 0.543 nan 8.240 nan 0.000 0.549 216 I N 1.716 122.217 120.570 -0.115 0.000 2.385 216 I HA 0.476 4.638 4.170 -0.013 0.000 0.294 216 I C -1.002 175.072 176.117 -0.071 0.000 0.988 216 I CA -1.571 59.661 61.300 -0.112 0.000 1.265 216 I CB 1.155 39.079 38.000 -0.126 0.000 1.388 216 I HN 0.105 nan 8.210 nan 0.000 0.480 217 Y N 7.053 127.356 120.300 0.005 0.000 2.319 217 Y HA 0.501 5.046 4.550 -0.009 0.000 0.328 217 Y C 0.181 176.101 175.900 0.034 0.000 1.133 217 Y CA -0.105 58.035 58.100 0.066 0.000 1.265 217 Y CB 0.754 39.278 38.460 0.106 0.000 1.218 217 Y HN 0.445 nan 8.280 nan 0.000 0.508 218 R N 0.716 121.370 120.500 0.257 0.000 2.739 218 R HA 0.299 4.631 4.340 -0.013 0.000 0.271 218 R C 0.159 176.572 176.300 0.188 0.000 1.010 218 R CA -0.829 55.357 56.100 0.143 0.000 0.897 218 R CB 1.829 32.142 30.300 0.021 0.000 1.236 218 R HN 0.536 nan 8.270 nan 0.000 0.466 219 V N 1.268 121.261 119.914 0.132 0.000 2.469 219 V HA -0.200 3.912 4.120 -0.013 0.000 0.251 219 V C 0.972 177.155 176.094 0.147 0.000 1.064 219 V CA 2.673 65.046 62.300 0.121 0.000 1.066 219 V CB -0.278 31.593 31.823 0.081 0.000 0.667 219 V HN 0.879 nan 8.190 nan 0.000 0.461 220 D N -1.327 119.193 120.400 0.200 0.000 2.325 220 D HA 0.217 4.849 4.640 -0.013 0.000 0.225 220 D C 0.906 177.373 176.300 0.277 0.000 1.096 220 D CA 0.881 55.018 54.000 0.228 0.000 0.844 220 D CB 0.266 41.216 40.800 0.251 0.000 0.925 220 D HN 0.465 nan 8.370 nan 0.000 0.513 221 G N -0.288 108.701 108.800 0.314 0.000 3.244 221 G HA2 0.285 4.237 3.960 -0.013 0.000 0.197 221 G HA3 0.285 4.237 3.960 -0.013 0.000 0.197 221 G C -0.760 174.250 174.900 0.183 0.000 1.531 221 G CA -0.612 44.630 45.100 0.237 0.000 0.747 221 G HN 0.106 nan 8.290 nan 0.000 0.763 222 E N 0.618 120.954 120.200 0.227 0.000 2.151 222 E HA 0.573 4.915 4.350 -0.013 0.000 0.275 222 E C -0.434 176.375 176.600 0.348 0.000 0.936 222 E CA -0.580 55.965 56.400 0.243 0.000 0.777 222 E CB 1.973 31.819 29.700 0.244 0.000 1.108 222 E HN 0.516 nan 8.360 nan 0.000 0.401 223 A N 2.663 125.631 122.820 0.246 0.000 2.327 223 A HA 0.080 4.392 4.320 -0.013 0.000 0.283 223 A C 0.228 177.879 177.584 0.111 0.000 1.127 223 A CA -0.310 51.844 52.037 0.196 0.000 0.810 223 A CB 0.232 19.293 19.000 0.102 0.000 1.066 223 A HN 0.865 nan 8.150 nan 0.000 0.492 224 Y N 2.809 122.958 120.300 -0.252 0.000 2.165 224 Y HA -0.275 4.272 4.550 -0.006 0.000 0.286 224 Y C 2.475 178.163 175.900 -0.354 0.000 1.155 224 Y CA 2.595 60.257 58.100 -0.730 0.000 1.164 224 Y CB -0.152 37.886 38.460 -0.704 0.000 0.978 224 Y HN 0.822 nan 8.280 nan 0.000 0.513 225 R N -0.456 119.902 120.500 -0.238 0.000 2.200 225 R HA -0.144 4.188 4.340 -0.013 0.000 0.234 225 R C 0.928 177.104 176.300 -0.207 0.000 1.127 225 R CA 1.852 57.794 56.100 -0.263 0.000 0.989 225 R CB -0.582 29.642 30.300 -0.126 0.000 0.869 225 R HN 0.253 nan 8.270 nan 0.000 0.459 226 D N 0.577 120.900 120.400 -0.129 0.000 2.350 226 D HA -0.034 4.598 4.640 -0.013 0.000 0.213 226 D C -0.273 175.987 176.300 -0.067 0.000 1.031 226 D CA 0.571 54.530 54.000 -0.070 0.000 0.861 226 D CB -0.030 40.770 40.800 -0.001 0.000 0.926 226 D HN 0.182 nan 8.370 nan 0.000 0.520 227 D N 1.040 121.368 120.400 -0.120 0.000 2.563 227 D HA -0.003 4.629 4.640 -0.013 0.000 0.222 227 D C 1.707 177.917 176.300 -0.150 0.000 1.145 227 D CA -0.234 53.733 54.000 -0.056 0.000 1.001 227 D CB 0.463 41.311 40.800 0.081 0.000 1.049 227 D HN -0.106 nan 8.370 nan 0.000 0.515 228 V N 0.575 120.418 119.914 -0.118 0.000 2.626 228 V HA -0.137 3.975 4.120 -0.013 0.000 0.252 228 V C 1.640 177.664 176.094 -0.118 0.000 1.067 228 V CA 1.170 63.385 62.300 -0.142 0.000 1.081 228 V CB -0.498 31.269 31.823 -0.094 0.000 0.686 228 V HN 0.267 nan 8.190 nan 0.000 0.468 229 E N 1.333 121.490 120.200 -0.072 0.000 2.152 229 E HA 0.005 4.347 4.350 -0.013 0.000 0.192 229 E C 2.395 178.949 176.600 -0.077 0.000 0.983 229 E CA 1.150 57.514 56.400 -0.060 0.000 0.818 229 E CB -0.294 29.388 29.700 -0.029 0.000 0.758 229 E HN 0.718 nan 8.360 nan 0.000 0.467 230 A N 1.167 123.950 122.820 -0.061 0.000 1.873 230 A HA -0.120 4.192 4.320 -0.013 0.000 0.215 230 A C 2.524 180.058 177.584 -0.082 0.000 1.186 230 A CA 0.980 52.993 52.037 -0.041 0.000 0.616 230 A CB -0.679 18.431 19.000 0.182 0.000 0.823 230 A HN 0.096 nan 8.150 nan 0.000 0.442 231 V N 0.331 120.078 119.914 -0.278 0.000 2.287 231 V HA -0.332 3.780 4.120 -0.013 0.000 0.248 231 V C 2.550 178.558 176.094 -0.142 0.000 1.053 231 V CA 2.489 64.589 62.300 -0.332 0.000 1.027 231 V CB -0.844 30.688 31.823 -0.486 0.000 0.646 231 V HN 0.811 nan 8.190 nan 0.000 0.447 232 E N 0.011 120.139 120.200 -0.120 0.000 2.070 232 E HA -0.245 4.097 4.350 -0.013 0.000 0.197 232 E C 2.205 178.774 176.600 -0.051 0.000 1.004 232 E CA 1.840 58.195 56.400 -0.074 0.000 0.805 232 E CB -0.078 29.583 29.700 -0.066 0.000 0.744 232 E HN 0.468 nan 8.360 nan 0.000 0.451 233 I N 0.633 121.166 120.570 -0.060 0.000 2.286 233 I HA -0.224 3.938 4.170 -0.013 0.000 0.248 233 I C 2.510 178.616 176.117 -0.019 0.000 1.115 233 I CA 1.098 62.367 61.300 -0.052 0.000 1.392 233 I CB -0.968 36.974 38.000 -0.097 0.000 1.065 233 I HN 0.359 nan 8.210 nan 0.000 0.418 234 M N 0.814 120.416 119.600 0.002 0.000 2.117 234 M HA -0.204 4.268 4.480 -0.013 0.000 0.262 234 M C 2.245 178.576 176.300 0.052 0.000 1.065 234 M CA 1.793 57.123 55.300 0.050 0.000 1.114 234 M CB -0.441 32.230 32.600 0.119 0.000 1.361 234 M HN 0.180 nan 8.290 nan 0.000 0.408 235 Q N -0.994 118.822 119.800 0.026 0.000 2.119 235 Q HA -0.186 4.146 4.340 -0.013 0.000 0.201 235 Q C 2.247 178.290 176.000 0.073 0.000 0.972 235 Q CA 1.486 57.316 55.803 0.045 0.000 0.847 235 Q CB -0.316 28.421 28.738 -0.001 0.000 0.903 235 Q HN 0.567 nan 8.270 nan 0.000 0.433 236 R N 0.731 121.251 120.500 0.032 0.000 2.073 236 R HA -0.150 4.182 4.340 -0.013 0.000 0.234 236 R C 2.098 178.417 176.300 0.032 0.000 1.134 236 R CA 1.184 57.299 56.100 0.024 0.000 0.952 236 R CB -0.080 30.220 30.300 -0.000 0.000 0.850 236 R HN 0.177 nan 8.270 nan 0.000 0.433 237 I N 0.642 121.234 120.570 0.037 0.000 2.226 237 I HA -0.258 3.904 4.170 -0.013 0.000 0.245 237 I C 2.323 178.470 176.117 0.050 0.000 1.100 237 I CA 1.675 62.996 61.300 0.035 0.000 1.374 237 I CB -1.451 36.569 38.000 0.035 0.000 1.057 237 I HN 0.381 nan 8.210 nan 0.000 0.413 238 H N 0.990 120.060 119.070 -0.001 0.000 2.319 238 H HA -0.132 4.416 4.556 -0.014 0.000 0.299 238 H C 2.183 177.512 175.328 0.002 0.000 1.092 238 H CA 2.128 58.176 56.048 0.000 0.000 1.302 238 H CB -0.073 29.689 29.762 -0.000 0.000 1.373 238 H HN 0.036 nan 8.280 nan 0.000 0.497 239 V N 0.340 120.247 119.914 -0.011 0.000 2.379 239 V HA -0.191 3.921 4.120 -0.013 0.000 0.245 239 V C 2.633 178.685 176.094 -0.069 0.000 1.044 239 V CA 1.649 63.915 62.300 -0.057 0.000 1.036 239 V CB -0.484 31.353 31.823 0.023 0.000 0.664 239 V HN 0.406 nan 8.190 nan 0.000 0.453 240 L N -0.654 120.548 121.223 -0.035 0.000 2.093 240 L HA -0.148 4.184 4.340 -0.013 0.000 0.208 240 L C 2.747 179.594 176.870 -0.037 0.000 1.085 240 L CA 1.514 56.339 54.840 -0.025 0.000 0.755 240 L CB -0.577 41.475 42.059 -0.011 0.000 0.904 240 L HN 0.237 nan 8.230 nan 0.000 0.435 241 R N -0.504 119.960 120.500 -0.061 0.000 2.075 241 R HA -0.099 4.233 4.340 -0.013 0.000 0.232 241 R C 2.554 178.806 176.300 -0.080 0.000 1.126 241 R CA 1.506 57.570 56.100 -0.061 0.000 0.963 241 R CB -0.300 29.959 30.300 -0.068 0.000 0.858 241 R HN 0.255 nan 8.270 nan 0.000 0.435 242 S N 1.111 116.718 115.700 -0.155 0.000 2.359 242 S HA -0.210 4.252 4.470 -0.013 0.000 0.224 242 S C 1.901 176.490 174.600 -0.018 0.000 1.035 242 S CA 1.348 59.465 58.200 -0.138 0.000 1.018 242 S CB -0.178 62.877 63.200 -0.242 0.000 0.876 242 S HN 0.383 nan 8.310 nan 0.000 0.448 243 Q N 0.208 120.008 119.800 -0.000 0.000 2.123 243 Q HA 0.000 4.332 4.340 -0.013 0.000 0.199 243 Q C 2.531 178.583 176.000 0.087 0.000 0.966 243 Q CA 1.120 56.972 55.803 0.081 0.000 0.845 243 Q CB -0.462 28.307 28.738 0.051 0.000 0.907 243 Q HN 0.628 nan 8.270 nan 0.000 0.439 244 G N 0.338 109.156 108.800 0.030 0.000 2.422 244 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.218 244 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.218 244 G C 1.317 176.231 174.900 0.022 0.000 1.146 244 G CA 0.751 45.859 45.100 0.014 0.000 0.769 244 G HN 0.472 nan 8.290 nan 0.000 0.547 245 G N -0.053 108.770 108.800 0.039 0.000 2.471 245 G HA2 -0.069 3.883 3.960 -0.013 0.000 0.219 245 G HA3 -0.069 3.883 3.960 -0.013 0.000 0.219 245 G C 1.465 176.429 174.900 0.107 0.000 1.125 245 G CA 0.803 45.933 45.100 0.050 0.000 0.775 245 G HN 0.362 nan 8.290 nan 0.000 0.548 246 F N 2.459 122.392 119.950 -0.029 0.000 2.123 246 F HA 0.179 4.698 4.527 -0.013 0.000 0.289 246 F C 0.940 176.730 175.800 -0.018 0.000 1.099 246 F CA 0.912 58.899 58.000 -0.022 0.000 1.234 246 F CB -0.048 38.938 39.000 -0.024 0.000 1.034 246 F HN 0.323 nan 8.300 nan 0.000 0.479 247 N N 0.000 118.523 118.700 -0.296 0.000 1.763 247 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 247 N CA 0.000 52.794 53.050 -0.427 0.000 0.885 247 N CB 0.000 38.016 38.487 -0.784 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667