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 3knk_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 0.000 177.546 177.584 -0.063 0.000 1.274 2 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 3 V N 0.782 120.643 119.914 -0.088 0.000 3.224 3 V HA -0.055 4.065 4.120 0.000 0.000 0.465 3 V C -0.843 175.182 176.094 -0.115 0.000 0.682 3 V CA 0.507 62.748 62.300 -0.099 0.000 2.005 3 V CB -0.596 31.188 31.823 -0.066 0.000 2.469 3 V HN 0.808 nan 8.190 nan 0.000 0.497 4 K N 3.761 124.069 120.400 -0.154 0.000 2.234 4 K HA 0.578 4.898 4.320 0.000 0.000 0.277 4 K C -0.070 176.300 176.600 -0.384 0.000 1.038 4 K CA -0.716 55.415 56.287 -0.260 0.000 0.888 4 K CB 2.083 34.403 32.500 -0.301 0.000 1.091 4 K HN 0.595 nan 8.250 nan 0.000 0.467 5 K N 2.018 122.224 120.400 -0.324 0.000 2.318 5 K HA 0.433 4.753 4.320 0.000 0.000 0.243 5 K C -0.999 175.327 176.600 -0.456 0.000 1.047 5 K CA -0.239 55.906 56.287 -0.236 0.000 0.937 5 K CB 0.544 32.994 32.500 -0.084 0.000 1.225 5 K HN 0.390 nan 8.250 nan 0.000 0.506 6 F N 0.029 119.993 119.950 0.024 0.000 2.619 6 F HA 0.327 4.854 4.527 0.000 0.000 0.308 6 F C -0.321 175.478 175.800 -0.001 0.000 1.097 6 F CA -1.073 56.941 58.000 0.023 0.000 0.953 6 F CB 2.034 41.019 39.000 -0.025 0.000 1.287 6 F HN 0.279 nan 8.300 nan 0.000 0.446 7 K N 2.452 123.045 120.400 0.322 0.000 2.258 7 K HA 0.214 4.534 4.320 0.000 0.000 0.264 7 K C -2.052 174.572 176.600 0.040 0.000 1.007 7 K CA -1.361 55.048 56.287 0.202 0.000 0.941 7 K CB 0.554 33.235 32.500 0.302 0.000 0.966 7 K HN 0.183 nan 8.250 nan 0.000 0.480 8 P HA 0.024 nan 4.420 nan 0.000 0.244 8 P C -0.114 177.085 177.300 -0.167 0.000 1.632 8 P CA -0.077 62.916 63.100 -0.180 0.000 0.944 8 P CB -0.480 31.129 31.700 -0.152 0.000 1.569 9 Y N -1.802 118.478 120.300 -0.034 0.000 2.639 9 Y HA 0.007 4.557 4.550 0.000 0.000 0.289 9 Y C 0.734 176.603 175.900 -0.052 0.000 1.155 9 Y CA 0.489 58.568 58.100 -0.035 0.000 1.379 9 Y CB -1.162 37.286 38.460 -0.020 0.000 0.967 9 Y HN 0.050 nan 8.280 nan 0.000 0.569 10 T N -1.487 112.892 114.554 -0.292 0.000 2.843 10 T HA 0.548 4.898 4.350 0.000 0.000 0.302 10 T C -2.841 171.703 174.700 -0.259 0.000 1.232 10 T CA -2.070 59.909 62.100 -0.202 0.000 1.009 10 T CB 2.016 70.757 68.868 -0.211 0.000 1.254 10 T HN -0.197 nan 8.240 nan 0.000 0.504 11 P HA 0.225 nan 4.420 nan 0.000 0.343 11 P C 0.114 177.271 177.300 -0.238 0.000 1.358 11 P CA 0.629 63.598 63.100 -0.220 0.000 0.802 11 P CB -0.008 31.612 31.700 -0.132 0.000 1.886 12 S N -1.774 113.819 115.700 -0.179 0.000 3.201 12 S HA -0.284 4.186 4.470 0.000 0.000 0.396 12 S C 0.862 175.357 174.600 -0.175 0.000 0.902 12 S CA 1.758 59.889 58.200 -0.115 0.000 1.213 12 S CB -1.652 61.503 63.200 -0.076 0.000 0.852 12 S HN 0.636 nan 8.310 nan 0.000 0.447 13 R N 0.125 120.464 120.500 -0.268 0.000 2.424 13 R HA 0.176 4.516 4.340 0.000 0.000 0.175 13 R C 1.774 177.898 176.300 -0.294 0.000 0.929 13 R CA 0.214 56.117 56.100 -0.328 0.000 1.790 13 R CB -0.203 29.781 30.300 -0.526 0.000 1.653 13 R HN 0.477 nan 8.270 nan 0.000 0.487 14 R N 0.069 120.332 120.500 -0.394 0.000 2.096 14 R HA -0.035 4.305 4.340 0.000 0.000 0.235 14 R C 0.812 176.955 176.300 -0.263 0.000 1.127 14 R CA 1.847 57.714 56.100 -0.387 0.000 0.968 14 R CB -0.465 29.489 30.300 -0.578 0.000 0.861 14 R HN 0.219 nan 8.270 nan 0.000 0.440 15 F N 1.275 121.219 119.950 -0.011 0.000 2.123 15 F HA 0.115 4.642 4.527 0.000 0.000 0.289 15 F C 1.613 177.444 175.800 0.052 0.000 1.099 15 F CA -0.220 57.786 58.000 0.009 0.000 1.234 15 F CB -0.306 38.685 39.000 -0.015 0.000 1.034 15 F HN -0.028 nan 8.300 nan 0.000 0.479 16 M N 2.438 122.182 119.600 0.240 0.000 2.166 16 M HA -0.124 4.356 4.480 0.000 0.000 0.425 16 M C -0.461 176.053 176.300 0.357 0.000 1.230 16 M CA 0.969 56.396 55.300 0.211 0.000 0.740 16 M CB 0.010 32.657 32.600 0.077 0.000 1.892 16 M HN 0.310 nan 8.290 nan 0.000 0.526 17 T N 3.802 118.520 114.554 0.273 0.000 3.105 17 T HA 0.691 5.041 4.350 0.000 0.000 0.321 17 T C -0.530 174.267 174.700 0.162 0.000 1.135 17 T CA -0.843 61.374 62.100 0.194 0.000 1.053 17 T CB 1.204 70.113 68.868 0.069 0.000 1.133 17 T HN 0.662 nan 8.240 nan 0.000 0.463 18 V N 1.116 121.113 119.914 0.139 0.000 3.284 18 V HA 0.989 5.109 4.120 0.000 0.000 0.309 18 V C 1.061 177.129 176.094 -0.044 0.000 1.190 18 V CA -1.245 61.134 62.300 0.131 0.000 1.038 18 V CB 0.815 32.818 31.823 0.300 0.000 1.198 18 V HN 1.333 nan 8.190 nan 0.000 0.465 19 A N 0.478 123.190 122.820 -0.181 0.000 2.371 19 A HA 0.415 4.735 4.320 0.000 0.000 0.257 19 A C 0.007 177.115 177.584 -0.795 0.000 1.089 19 A CA -0.070 51.679 52.037 -0.480 0.000 0.794 19 A CB 0.089 18.766 19.000 -0.538 0.000 1.029 19 A HN 0.924 nan 8.150 nan 0.000 0.488 20 D N 1.260 121.373 120.400 -0.479 0.000 2.339 20 D HA 0.176 4.816 4.640 0.000 0.000 0.256 20 D C -0.388 175.691 176.300 -0.368 0.000 1.214 20 D CA 0.090 53.908 54.000 -0.303 0.000 0.877 20 D CB -0.014 40.699 40.800 -0.144 0.000 1.111 20 D HN 0.345 nan 8.370 nan 0.000 0.478 21 F N 1.665 121.642 119.950 0.044 0.000 2.641 21 F HA 0.028 4.555 4.527 0.000 0.000 0.302 21 F C 2.442 178.264 175.800 0.036 0.000 1.098 21 F CA -0.208 57.824 58.000 0.052 0.000 1.318 21 F CB 0.175 39.206 39.000 0.051 0.000 1.035 21 F HN 0.370 nan 8.300 nan 0.000 0.551 22 S N -0.418 115.367 115.700 0.140 0.000 2.402 22 S HA -0.149 4.321 4.470 0.000 0.000 0.229 22 S C 1.799 176.443 174.600 0.074 0.000 1.021 22 S CA 0.845 59.102 58.200 0.094 0.000 0.974 22 S CB -0.225 63.007 63.200 0.053 0.000 0.800 22 S HN 0.340 nan 8.310 nan 0.000 0.484 23 E N 2.242 122.478 120.200 0.059 0.000 2.021 23 E HA -0.158 4.192 4.350 0.000 0.000 0.200 23 E C 2.093 178.732 176.600 0.065 0.000 1.015 23 E CA 1.664 58.090 56.400 0.044 0.000 0.824 23 E CB -0.799 28.915 29.700 0.023 0.000 0.762 23 E HN 0.845 nan 8.360 nan 0.000 0.454 24 I N -0.446 120.187 120.570 0.106 0.000 2.473 24 I HA -0.137 4.033 4.170 0.000 0.000 0.167 24 I C 0.979 177.151 176.117 0.092 0.000 1.039 24 I CA 0.764 62.132 61.300 0.113 0.000 1.354 24 I CB -1.100 37.009 38.000 0.182 0.000 1.170 24 I HN 0.069 nan 8.210 nan 0.000 0.421 25 T N 0.175 114.789 114.554 0.100 0.000 0.541 25 T HA -0.170 4.180 4.350 0.000 0.000 0.774 25 T C -0.094 174.634 174.700 0.047 0.000 0.992 25 T CA 0.741 62.880 62.100 0.066 0.000 4.077 25 T CB -0.967 67.938 68.868 0.062 0.000 2.303 25 T HN 1.262 nan 8.240 nan 0.000 0.398 26 K N 0.326 120.746 120.400 0.033 0.000 3.903 26 K HA -0.143 4.177 4.320 0.000 0.000 0.275 26 K C -0.229 176.388 176.600 0.029 0.000 0.825 26 K CA 1.793 58.096 56.287 0.026 0.000 0.684 26 K CB -2.416 30.099 32.500 0.024 0.000 1.707 26 K HN 1.913 nan 8.250 nan 0.000 0.435 27 T N -0.477 114.093 114.554 0.027 0.000 3.518 27 T HA 0.093 4.443 4.350 0.000 0.000 0.330 27 T C -0.005 174.712 174.700 0.028 0.000 0.777 27 T CA 0.223 62.342 62.100 0.032 0.000 0.996 27 T CB -0.135 68.761 68.868 0.046 0.000 1.353 27 T HN 0.505 nan 8.240 nan 0.000 0.447 28 E N 3.037 123.242 120.200 0.009 0.000 2.256 28 E HA 0.286 4.636 4.350 0.000 0.000 0.198 28 E C -1.768 174.827 176.600 -0.009 0.000 0.908 28 E CA 0.065 56.454 56.400 -0.018 0.000 0.915 28 E CB 0.137 29.810 29.700 -0.045 0.000 0.890 28 E HN 0.572 nan 8.360 nan 0.000 0.484 29 P HA 0.233 nan 4.420 nan 0.000 0.301 29 P C -0.548 176.778 177.300 0.045 0.000 1.337 29 P CA -0.315 62.795 63.100 0.016 0.000 0.889 29 P CB 1.759 33.463 31.700 0.007 0.000 1.050 30 E N 1.700 121.938 120.200 0.064 0.000 2.410 30 E HA 0.040 4.390 4.350 0.000 0.000 0.255 30 E C -0.058 176.596 176.600 0.091 0.000 1.194 30 E CA -0.303 56.164 56.400 0.112 0.000 0.955 30 E CB 0.587 30.354 29.700 0.112 0.000 0.988 30 E HN 0.303 nan 8.360 nan 0.000 0.461 31 K N 1.434 121.901 120.400 0.113 0.000 2.243 31 K HA -0.021 4.299 4.320 0.000 0.000 0.232 31 K C 1.116 177.724 176.600 0.012 0.000 1.237 31 K CA 0.191 56.486 56.287 0.013 0.000 1.161 31 K CB -0.768 31.651 32.500 -0.134 0.000 1.505 31 K HN 0.527 nan 8.250 nan 0.000 0.271 32 S N 2.749 118.463 115.700 0.023 0.000 2.425 32 S HA -0.254 4.216 4.470 0.000 0.000 0.256 32 S C 0.825 175.428 174.600 0.005 0.000 1.101 32 S CA 1.329 59.541 58.200 0.018 0.000 1.188 32 S CB -0.392 62.816 63.200 0.013 0.000 1.085 32 S HN 0.551 nan 8.310 nan 0.000 0.439 33 L N 2.322 123.540 121.223 -0.009 0.000 7.694 33 L HA -0.074 4.266 4.340 0.000 0.000 0.343 33 L C 1.102 177.959 176.870 -0.021 0.000 1.775 33 L CA 1.459 56.288 54.840 -0.019 0.000 0.619 33 L CB -2.156 39.883 42.059 -0.033 0.000 1.429 33 L HN 0.494 nan 8.230 nan 0.000 0.228 34 V N 0.254 120.166 119.914 -0.004 0.000 5.325 34 V HA -0.400 3.720 4.120 0.000 0.000 0.291 34 V C 1.599 177.696 176.094 0.005 0.000 0.541 34 V CA 1.743 64.046 62.300 0.005 0.000 0.687 34 V CB -0.700 31.123 31.823 0.001 0.000 0.491 34 V HN 0.844 nan 8.190 nan 0.000 1.145 35 K N -0.159 120.248 120.400 0.011 0.000 2.353 35 K HA 0.358 4.678 4.320 0.000 0.000 0.206 35 K C -1.920 174.706 176.600 0.043 0.000 1.191 35 K CA 0.852 57.157 56.287 0.031 0.000 0.897 35 K CB -0.068 32.448 32.500 0.026 0.000 1.283 35 K HN 0.502 nan 8.250 nan 0.000 0.477 36 P HA 0.431 nan 4.420 nan 0.000 0.289 36 P C -0.967 176.376 177.300 0.072 0.000 1.293 36 P CA -0.609 62.510 63.100 0.031 0.000 0.897 36 P CB 1.384 33.103 31.700 0.032 0.000 1.166 37 L N -2.496 118.799 121.223 0.120 0.000 2.622 37 L HA 0.597 4.937 4.340 0.000 0.000 0.258 37 L C -0.505 176.453 176.870 0.146 0.000 0.996 37 L CA -1.345 53.572 54.840 0.128 0.000 0.858 37 L CB 1.532 43.675 42.059 0.141 0.000 1.449 37 L HN 0.094 nan 8.230 nan 0.000 0.411 38 K N 1.781 122.237 120.400 0.094 0.000 2.550 38 K HA 0.022 4.342 4.320 0.000 0.000 0.280 38 K C -0.677 175.973 176.600 0.085 0.000 0.987 38 K CA 0.278 56.611 56.287 0.076 0.000 1.048 38 K CB 0.491 33.017 32.500 0.044 0.000 0.879 38 K HN 0.601 nan 8.250 nan 0.000 0.491 39 K N 3.007 123.459 120.400 0.087 0.000 2.213 39 K HA 0.148 4.468 4.320 0.000 0.000 0.270 39 K C -1.064 175.561 176.600 0.041 0.000 1.002 39 K CA -0.412 55.921 56.287 0.076 0.000 0.868 39 K CB 1.232 33.803 32.500 0.117 0.000 1.093 39 K HN 0.495 nan 8.250 nan 0.000 0.454 40 T N 2.553 117.118 114.554 0.017 0.000 2.747 40 T HA 0.188 4.538 4.350 0.000 0.000 0.301 40 T C 0.479 175.190 174.700 0.017 0.000 0.952 40 T CA -0.637 61.469 62.100 0.011 0.000 0.983 40 T CB 0.991 69.857 68.868 -0.002 0.000 0.930 40 T HN 0.673 nan 8.240 nan 0.000 0.494 41 G N 1.568 110.382 108.800 0.023 0.000 2.414 41 G HA2 0.462 4.422 3.960 0.000 0.000 0.236 41 G HA3 0.462 4.422 3.960 0.000 0.000 0.236 41 G C 0.273 175.184 174.900 0.018 0.000 1.293 41 G CA -0.523 44.594 45.100 0.029 0.000 0.869 41 G HN 1.003 nan 8.290 nan 0.000 0.556 42 G N 1.646 110.456 108.800 0.018 0.000 2.718 42 G HA2 0.413 4.373 3.960 0.000 0.000 0.302 42 G HA3 0.413 4.373 3.960 0.000 0.000 0.302 42 G C 0.254 175.160 174.900 0.009 0.000 2.393 42 G CA -0.679 44.426 45.100 0.009 0.000 0.854 42 G HN 0.844 nan 8.290 nan 0.000 0.388 43 R N 1.129 121.635 120.500 0.010 0.000 2.363 43 R HA 0.274 4.614 4.340 0.000 0.000 0.236 43 R C 0.350 176.643 176.300 -0.011 0.000 0.966 43 R CA -0.104 56.000 56.100 0.006 0.000 1.100 43 R CB -0.265 30.043 30.300 0.013 0.000 1.125 43 R HN 0.457 nan 8.270 nan 0.000 0.514 44 N N -0.700 117.992 118.700 -0.013 0.000 4.526 44 N HA -0.074 4.666 4.740 0.000 0.000 0.186 44 N C -0.973 174.526 175.510 -0.018 0.000 1.053 44 N CA -0.478 52.559 53.050 -0.022 0.000 1.091 44 N CB -0.138 38.334 38.487 -0.025 0.000 1.605 44 N HN 0.097 nan 8.380 nan 0.000 0.717 45 N N 2.163 120.850 118.700 -0.023 0.000 1.981 45 N HA -0.257 4.483 4.740 0.000 0.000 0.175 45 N C -0.237 175.263 175.510 -0.016 0.000 1.109 45 N CA 1.419 54.456 53.050 -0.021 0.000 0.960 45 N CB -0.551 37.921 38.487 -0.026 0.000 0.989 45 N HN 0.741 nan 8.380 nan 0.000 0.534 46 Q N -0.163 119.627 119.800 -0.016 0.000 2.673 46 Q HA 0.508 4.848 4.340 0.000 0.000 0.224 46 Q C 0.749 176.743 176.000 -0.011 0.000 1.226 46 Q CA 0.285 56.080 55.803 -0.012 0.000 1.019 46 Q CB 0.570 29.301 28.738 -0.012 0.000 1.312 46 Q HN 0.795 nan 8.270 nan 0.000 0.566 47 G N 1.174 109.969 108.800 -0.009 0.000 3.909 47 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 47 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 47 G C 0.194 175.090 174.900 -0.008 0.000 1.404 47 G CA -0.499 44.597 45.100 -0.006 0.000 0.905 47 G HN 0.397 nan 8.290 nan 0.000 0.589 48 R N 1.132 121.626 120.500 -0.011 0.000 2.594 48 R HA 0.481 4.821 4.340 0.000 0.000 0.272 48 R C 0.470 176.758 176.300 -0.020 0.000 1.074 48 R CA -0.738 55.354 56.100 -0.013 0.000 1.105 48 R CB 0.398 30.690 30.300 -0.014 0.000 1.008 48 R HN 0.660 nan 8.270 nan 0.000 0.472 49 I N 2.416 122.972 120.570 -0.024 0.000 2.301 49 I HA 0.030 4.200 4.170 0.000 0.000 0.292 49 I C 0.809 176.899 176.117 -0.045 0.000 1.046 49 I CA 0.045 61.323 61.300 -0.038 0.000 1.282 49 I CB 0.949 38.919 38.000 -0.050 0.000 1.409 49 I HN 0.689 nan 8.210 nan 0.000 0.484 50 T N 3.321 117.845 114.554 -0.050 0.000 3.086 50 T HA 0.262 4.612 4.350 0.000 0.000 0.250 50 T C 0.239 174.901 174.700 -0.063 0.000 1.074 50 T CA -0.178 61.885 62.100 -0.062 0.000 0.988 50 T CB -0.154 68.676 68.868 -0.063 0.000 0.988 50 T HN 0.300 nan 8.240 nan 0.000 0.530 51 V N 1.870 121.740 119.914 -0.074 0.000 2.624 51 V HA 0.366 4.486 4.120 0.000 0.000 0.294 51 V C -0.574 175.401 176.094 -0.199 0.000 1.077 51 V CA -1.359 60.888 62.300 -0.088 0.000 0.905 51 V CB 1.739 33.537 31.823 -0.042 0.000 1.025 51 V HN 0.325 nan 8.190 nan 0.000 0.440 52 R N 4.081 124.348 120.500 -0.389 0.000 2.590 52 R HA 0.443 4.783 4.340 0.000 0.000 0.274 52 R C 0.014 175.749 176.300 -0.940 0.000 1.061 52 R CA -0.185 55.329 56.100 -0.977 0.000 1.081 52 R CB -0.043 29.235 30.300 -1.703 0.000 0.984 52 R HN 0.645 nan 8.270 nan 0.000 0.448 53 F N -1.829 118.096 119.950 -0.042 0.000 3.018 53 F HA -0.247 4.280 4.527 0.000 0.000 0.287 53 F C 0.010 175.807 175.800 -0.005 0.000 0.813 53 F CA 0.221 58.200 58.000 -0.035 0.000 1.209 53 F CB -1.520 37.423 39.000 -0.095 0.000 1.321 53 F HN 0.503 nan 8.300 nan 0.000 0.477 54 R N 1.120 121.647 120.500 0.046 0.000 2.312 54 R HA 0.790 5.130 4.340 0.000 0.000 0.311 54 R C 0.632 176.971 176.300 0.065 0.000 1.004 54 R CA 0.306 56.438 56.100 0.055 0.000 0.902 54 R CB 1.467 31.775 30.300 0.014 0.000 1.073 54 R HN 0.528 nan 8.270 nan 0.000 0.457 55 G N -0.096 108.754 108.800 0.083 0.000 2.352 55 G HA2 0.369 4.329 3.960 0.000 0.000 0.305 55 G HA3 0.369 4.329 3.960 0.000 0.000 0.305 55 G C -0.104 174.855 174.900 0.099 0.000 1.537 55 G CA 0.316 45.464 45.100 0.080 0.000 0.959 55 G HN 0.806 nan 8.290 nan 0.000 0.668 56 G N -0.124 108.731 108.800 0.091 0.000 2.848 56 G HA2 0.495 4.455 3.960 0.000 0.000 0.246 56 G HA3 0.495 4.455 3.960 0.000 0.000 0.246 56 G C 1.639 176.610 174.900 0.118 0.000 1.374 56 G CA 1.715 46.881 45.100 0.110 0.000 0.982 56 G HN 3.123 nan 8.290 nan 0.000 0.563 57 G N 0.033 108.929 108.800 0.161 0.000 3.129 57 G HA2 0.233 4.193 3.960 0.000 0.000 0.304 57 G HA3 0.233 4.193 3.960 0.000 0.000 0.304 57 G C 0.082 175.088 174.900 0.175 0.000 0.679 57 G CA 1.287 46.495 45.100 0.180 0.000 0.812 57 G HN 2.355 nan 8.290 nan 0.000 0.409 58 H N 1.774 120.891 119.070 0.078 0.000 2.929 58 H HA 0.355 4.911 4.556 0.000 0.000 0.358 58 H C 1.046 176.391 175.328 0.028 0.000 1.111 58 H CA 0.408 56.466 56.048 0.017 0.000 1.409 58 H CB 0.623 30.363 29.762 -0.037 0.000 1.373 58 H HN 0.649 nan 8.280 nan 0.000 0.610 59 K N 3.168 123.205 120.400 -0.605 0.000 2.405 59 K HA -0.038 4.282 4.320 0.000 0.000 0.276 59 K C -0.294 176.262 176.600 -0.073 0.000 1.099 59 K CA 0.335 56.408 56.287 -0.357 0.000 1.120 59 K CB 0.008 32.261 32.500 -0.412 0.000 0.877 59 K HN 0.663 nan 8.250 nan 0.000 0.472 60 R N 4.208 124.773 120.500 0.107 0.000 2.720 60 R HA 0.464 4.804 4.340 0.000 0.000 0.272 60 R C -1.141 175.239 176.300 0.134 0.000 0.991 60 R CA -0.849 55.367 56.100 0.193 0.000 1.010 60 R CB 0.783 31.203 30.300 0.200 0.000 1.141 60 R HN 0.463 nan 8.270 nan 0.000 0.494 61 L N 4.069 125.376 121.223 0.140 0.000 2.376 61 L HA 0.300 4.640 4.340 0.000 0.000 0.275 61 L C -1.221 175.713 176.870 0.108 0.000 0.987 61 L CA -0.690 54.219 54.840 0.114 0.000 0.828 61 L CB 1.453 43.562 42.059 0.083 0.000 1.249 61 L HN 0.746 nan 8.230 nan 0.000 0.409 62 Y N 4.366 124.684 120.300 0.031 0.000 2.436 62 Y HA 0.259 4.809 4.550 0.000 0.000 0.336 62 Y C 0.062 175.963 175.900 0.002 0.000 1.049 62 Y CA -0.301 57.806 58.100 0.011 0.000 1.294 62 Y CB 0.466 38.933 38.460 0.011 0.000 1.179 62 Y HN 0.471 nan 8.280 nan 0.000 0.520 63 R N 6.934 126.879 120.500 -0.924 0.000 2.229 63 R HA 0.320 4.660 4.340 0.000 0.000 0.328 63 R C -0.676 174.953 176.300 -1.119 0.000 1.009 63 R CA -0.686 54.971 56.100 -0.739 0.000 0.864 63 R CB 0.639 30.563 30.300 -0.627 0.000 1.085 63 R HN 0.835 nan 8.270 nan 0.000 0.453 64 I N 5.043 125.279 120.570 -0.557 0.000 2.496 64 I HA 0.240 4.410 4.170 0.000 0.000 0.285 64 I C -0.270 175.753 176.117 -0.156 0.000 1.080 64 I CA -0.433 60.728 61.300 -0.232 0.000 1.404 64 I CB 0.368 38.404 38.000 0.060 0.000 1.403 64 I HN 0.525 nan 8.210 nan 0.000 0.539 65 I N 4.252 124.685 120.570 -0.229 0.000 2.689 65 I HA 0.426 4.596 4.170 0.000 0.000 0.299 65 I C -0.798 175.066 176.117 -0.423 0.000 1.059 65 I CA -0.835 60.258 61.300 -0.345 0.000 1.055 65 I CB 1.353 38.989 38.000 -0.607 0.000 1.243 65 I HN 0.452 nan 8.210 nan 0.000 0.425 66 D N 3.976 124.195 120.400 -0.301 0.000 2.367 66 D HA 0.237 4.877 4.640 0.000 0.000 0.255 66 D C 0.166 176.350 176.300 -0.193 0.000 1.300 66 D CA 0.404 54.275 54.000 -0.216 0.000 0.959 66 D CB -0.390 40.344 40.800 -0.110 0.000 1.064 66 D HN 0.480 nan 8.370 nan 0.000 0.509 67 F N 2.295 122.171 119.950 -0.123 0.000 2.695 67 F HA 0.093 4.620 4.527 0.000 0.000 0.303 67 F C 0.787 176.422 175.800 -0.275 0.000 1.091 67 F CA -0.457 57.465 58.000 -0.130 0.000 1.300 67 F CB 0.440 39.412 39.000 -0.046 0.000 1.071 67 F HN 0.137 nan 8.300 nan 0.000 0.578 68 K N 0.302 120.491 120.400 -0.351 0.000 2.535 68 K HA 0.393 4.713 4.320 0.000 0.000 0.253 68 K C -0.153 175.764 176.600 -1.138 0.000 0.953 68 K CA -0.723 54.831 56.287 -1.221 0.000 0.863 68 K CB 1.772 33.616 32.500 -1.094 0.000 1.111 68 K HN -0.056 nan 8.250 nan 0.000 0.431 69 R N 2.548 122.427 120.500 -1.034 0.000 2.552 69 R HA 0.130 4.470 4.340 0.000 0.000 0.314 69 R C -0.454 175.543 176.300 -0.506 0.000 1.041 69 R CA -0.243 55.531 56.100 -0.544 0.000 1.076 69 R CB 0.192 30.369 30.300 -0.206 0.000 1.290 69 R HN 0.901 nan 8.270 nan 0.000 0.563 70 W N -1.641 119.446 121.300 -0.355 0.000 3.278 70 W HA 0.321 4.981 4.660 0.000 0.000 0.308 70 W C 0.327 176.725 176.519 -0.202 0.000 1.253 70 W CA -0.315 56.791 57.345 -0.398 0.000 1.759 70 W CB 0.027 29.257 29.460 -0.382 0.000 1.093 70 W HN -0.065 nan 8.180 nan 0.000 0.648 71 D N 2.274 122.549 120.400 -0.208 0.000 2.120 71 D HA -0.195 4.445 4.640 0.000 0.000 0.191 71 D C 1.061 177.305 176.300 -0.093 0.000 0.994 71 D CA 1.752 55.697 54.000 -0.093 0.000 0.838 71 D CB -0.369 40.343 40.800 -0.148 0.000 0.976 71 D HN 0.101 nan 8.370 nan 0.000 0.447 72 K N 1.254 121.535 120.400 -0.198 0.000 3.006 72 K HA 0.169 4.489 4.320 0.000 0.000 0.262 72 K C -0.681 175.796 176.600 -0.204 0.000 1.289 72 K CA -0.176 55.949 56.287 -0.270 0.000 1.245 72 K CB 0.278 32.421 32.500 -0.595 0.000 1.614 72 K HN 0.043 nan 8.250 nan 0.000 0.322 73 V N 0.966 120.828 119.914 -0.088 0.000 2.452 73 V HA 0.004 4.124 4.120 0.000 0.000 0.286 73 V C 1.439 177.516 176.094 -0.029 0.000 0.995 73 V CA 0.693 62.979 62.300 -0.024 0.000 1.116 73 V CB -0.407 31.444 31.823 0.046 0.000 0.954 73 V HN 0.930 nan 8.190 nan 0.000 0.473 74 G N 4.486 113.276 108.800 -0.018 0.000 2.136 74 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 74 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 74 G C -0.112 174.765 174.900 -0.038 0.000 0.989 74 G CA 0.040 45.135 45.100 -0.008 0.000 0.682 74 G HN 0.786 nan 8.290 nan 0.000 0.522 75 I N 1.759 122.264 120.570 -0.109 0.000 2.388 75 I HA 0.274 4.444 4.170 0.000 0.000 0.281 75 I C -1.693 174.407 176.117 -0.028 0.000 1.046 75 I CA -2.301 58.935 61.300 -0.106 0.000 1.187 75 I CB 0.906 38.787 38.000 -0.200 0.000 1.351 75 I HN -0.149 nan 8.210 nan 0.000 0.472 76 P HA -0.161 nan 4.420 nan 0.000 0.275 76 P C -0.454 177.012 177.300 0.278 0.000 1.195 76 P CA 0.277 63.457 63.100 0.134 0.000 0.779 76 P CB 0.606 32.360 31.700 0.090 0.000 0.793 77 A N 1.230 124.189 122.820 0.233 0.000 2.499 77 A HA 0.326 4.646 4.320 0.000 0.000 0.280 77 A C -0.152 177.454 177.584 0.036 0.000 1.135 77 A CA -0.716 51.427 52.037 0.177 0.000 0.744 77 A CB 0.776 19.860 19.000 0.140 0.000 1.213 77 A HN 0.419 nan 8.150 nan 0.000 0.434 78 K N 2.249 122.664 120.400 0.024 0.000 2.298 78 K HA 0.414 4.734 4.320 0.000 0.000 0.280 78 K C -0.832 175.729 176.600 -0.065 0.000 1.032 78 K CA -0.055 56.238 56.287 0.009 0.000 0.958 78 K CB 0.949 33.478 32.500 0.049 0.000 0.978 78 K HN 0.418 nan 8.250 nan 0.000 0.472 79 V N 4.130 124.008 119.914 -0.061 0.000 2.383 79 V HA 0.196 4.316 4.120 0.000 0.000 0.275 79 V C 0.778 176.810 176.094 -0.104 0.000 1.036 79 V CA 0.092 62.328 62.300 -0.107 0.000 0.889 79 V CB 1.083 32.871 31.823 -0.057 0.000 0.985 79 V HN 0.983 nan 8.190 nan 0.000 0.459 80 A N 4.584 127.284 122.820 -0.201 0.000 2.085 80 A HA 0.835 5.155 4.320 0.000 0.000 0.208 80 A C 0.825 178.360 177.584 -0.082 0.000 1.191 80 A CA 0.823 52.775 52.037 -0.141 0.000 0.799 80 A CB 0.273 19.117 19.000 -0.259 0.000 0.877 80 A HN 1.213 nan 8.150 nan 0.000 0.473 81 A N -1.199 121.566 122.820 -0.090 0.000 2.540 81 A HA 0.670 4.990 4.320 0.000 0.000 0.291 81 A C -1.720 175.866 177.584 0.004 0.000 1.083 81 A CA -0.424 51.598 52.037 -0.025 0.000 0.650 81 A CB 0.344 19.339 19.000 -0.008 0.000 1.292 81 A HN 0.262 nan 8.150 nan 0.000 0.435 82 I N 1.474 122.063 120.570 0.031 0.000 2.468 82 I HA 0.318 4.488 4.170 0.000 0.000 0.284 82 I C -0.376 175.779 176.117 0.063 0.000 1.038 82 I CA -0.147 61.178 61.300 0.042 0.000 1.083 82 I CB 1.739 39.757 38.000 0.030 0.000 1.223 82 I HN 0.731 nan 8.210 nan 0.000 0.443 83 E N 4.470 124.710 120.200 0.068 0.000 2.243 83 E HA 0.323 4.673 4.350 0.000 0.000 0.260 83 E C -1.326 175.315 176.600 0.068 0.000 0.985 83 E CA -0.883 55.565 56.400 0.080 0.000 0.858 83 E CB 2.361 32.117 29.700 0.094 0.000 1.210 83 E HN 0.451 nan 8.360 nan 0.000 0.411 84 Y N 1.108 121.397 120.300 -0.017 0.000 2.308 84 Y HA 0.191 4.741 4.550 0.000 0.000 0.329 84 Y C -0.753 175.105 175.900 -0.070 0.000 1.111 84 Y CA -0.303 57.792 58.100 -0.008 0.000 1.179 84 Y CB 1.054 39.532 38.460 0.030 0.000 1.201 84 Y HN 0.347 nan 8.280 nan 0.000 0.483 85 D N 8.401 128.491 120.400 -0.516 0.000 2.440 85 D HA 0.322 4.962 4.640 0.000 0.000 0.252 85 D C -2.109 173.970 176.300 -0.368 0.000 1.180 85 D CA -2.572 51.218 54.000 -0.350 0.000 0.894 85 D CB 1.916 42.512 40.800 -0.341 0.000 1.111 85 D HN 0.313 nan 8.370 nan 0.000 0.544 86 P HA -0.199 nan 4.420 nan 0.000 0.222 86 P C 0.325 177.632 177.300 0.012 0.000 1.155 86 P CA 1.249 64.388 63.100 0.064 0.000 0.890 86 P CB 0.156 31.950 31.700 0.157 0.000 0.790 87 N N -0.133 118.567 118.700 -0.001 0.000 2.375 87 N HA 0.048 4.788 4.740 0.000 0.000 0.220 87 N C 0.623 176.143 175.510 0.015 0.000 1.170 87 N CA 0.286 53.369 53.050 0.056 0.000 0.833 87 N CB 0.088 38.681 38.487 0.177 0.000 1.069 87 N HN 0.405 nan 8.380 nan 0.000 0.479 88 R N -2.393 118.067 120.500 -0.066 0.000 2.979 88 R HA 0.125 4.465 4.340 0.000 0.000 0.286 88 R C 0.166 176.363 176.300 -0.171 0.000 0.972 88 R CA -0.556 55.500 56.100 -0.074 0.000 0.828 88 R CB -0.102 30.176 30.300 -0.037 0.000 1.368 88 R HN -0.076 nan 8.270 nan 0.000 0.511 89 S N 0.236 115.839 115.700 -0.160 0.000 2.387 89 S HA 0.235 4.705 4.470 0.000 0.000 0.221 89 S C 1.135 175.596 174.600 -0.231 0.000 1.041 89 S CA 0.281 58.308 58.200 -0.288 0.000 0.959 89 S CB -0.215 62.865 63.200 -0.199 0.000 0.843 89 S HN 0.810 nan 8.310 nan 0.000 0.488 90 A N 3.071 125.818 122.820 -0.121 0.000 2.462 90 A HA 0.466 4.786 4.320 0.000 0.000 0.243 90 A C 0.472 177.980 177.584 -0.128 0.000 1.076 90 A CA -0.443 51.542 52.037 -0.086 0.000 0.773 90 A CB 0.138 19.135 19.000 -0.005 0.000 1.010 90 A HN 0.395 nan 8.150 nan 0.000 0.493 91 R N 0.913 121.349 120.500 -0.107 0.000 2.531 91 R HA 0.320 4.660 4.340 0.000 0.000 0.273 91 R C 0.080 176.317 176.300 -0.105 0.000 1.070 91 R CA -0.455 55.576 56.100 -0.114 0.000 1.112 91 R CB 0.835 31.100 30.300 -0.059 0.000 1.049 91 R HN 0.752 nan 8.270 nan 0.000 0.508 92 I N -1.276 119.205 120.570 -0.148 0.000 2.493 92 I HA 0.561 4.731 4.170 0.000 0.000 0.298 92 I C -0.578 175.509 176.117 -0.051 0.000 0.998 92 I CA -1.012 60.189 61.300 -0.164 0.000 1.137 92 I CB 1.461 39.200 38.000 -0.435 0.000 1.310 92 I HN 0.487 nan 8.210 nan 0.000 0.445 93 A N 7.478 130.313 122.820 0.026 0.000 2.288 93 A HA 0.609 4.929 4.320 0.000 0.000 0.320 93 A C -0.561 177.105 177.584 0.137 0.000 1.217 93 A CA -0.683 51.389 52.037 0.059 0.000 0.840 93 A CB 0.923 19.933 19.000 0.016 0.000 1.179 93 A HN 0.909 nan 8.150 nan 0.000 0.504 94 L N 3.903 125.187 121.223 0.102 0.000 2.312 94 L HA 0.724 5.064 4.340 0.000 0.000 0.281 94 L C -1.380 175.297 176.870 -0.321 0.000 1.070 94 L CA -0.778 53.969 54.840 -0.156 0.000 0.805 94 L CB 1.175 43.049 42.059 -0.307 0.000 1.174 94 L HN 0.751 nan 8.230 nan 0.000 0.434 95 L N 1.984 122.939 121.223 -0.447 0.000 2.445 95 L HA 0.539 4.879 4.340 0.000 0.000 0.262 95 L C -0.980 175.549 176.870 -0.567 0.000 0.974 95 L CA -0.698 53.840 54.840 -0.503 0.000 0.822 95 L CB 1.745 43.576 42.059 -0.381 0.000 1.339 95 L HN 0.372 nan 8.230 nan 0.000 0.409 96 H N 1.525 120.442 119.070 -0.256 0.000 2.556 96 H HA 0.388 4.944 4.556 0.000 0.000 0.310 96 H C -1.146 174.083 175.328 -0.166 0.000 1.057 96 H CA -0.359 55.571 56.048 -0.197 0.000 1.264 96 H CB 0.752 30.451 29.762 -0.104 0.000 1.404 96 H HN 0.631 nan 8.280 nan 0.000 0.462 97 Y N 1.017 121.358 120.300 0.068 0.000 2.336 97 Y HA -0.065 4.485 4.550 0.000 0.000 0.331 97 Y C 1.838 177.757 175.900 0.032 0.000 1.211 97 Y CA -0.709 57.409 58.100 0.031 0.000 1.346 97 Y CB 1.096 39.559 38.460 0.005 0.000 1.271 97 Y HN 0.369 nan 8.280 nan 0.000 0.538 98 V N 0.110 120.155 119.914 0.219 0.000 2.828 98 V HA -0.260 3.860 4.120 0.000 0.000 0.260 98 V C 1.548 177.693 176.094 0.085 0.000 1.101 98 V CA 1.819 64.187 62.300 0.114 0.000 1.123 98 V CB -0.474 31.400 31.823 0.086 0.000 0.704 98 V HN 0.818 nan 8.190 nan 0.000 0.493 99 D N 0.492 120.957 120.400 0.109 0.000 2.149 99 D HA 0.083 4.723 4.640 0.000 0.000 0.201 99 D C 1.848 178.182 176.300 0.056 0.000 0.972 99 D CA 1.891 55.926 54.000 0.058 0.000 0.835 99 D CB 0.419 41.237 40.800 0.030 0.000 0.966 99 D HN 0.504 nan 8.370 nan 0.000 0.476 100 G N 0.252 109.104 108.800 0.088 0.000 3.031 100 G HA2 -0.223 3.737 3.960 0.000 0.000 0.198 100 G HA3 -0.223 3.737 3.960 0.000 0.000 0.198 100 G C 0.116 175.057 174.900 0.067 0.000 1.242 100 G CA 0.173 45.301 45.100 0.047 0.000 0.878 100 G HN 0.464 nan 8.290 nan 0.000 0.493 101 E N 2.162 122.418 120.200 0.093 0.000 2.708 101 E HA 0.245 4.595 4.350 0.000 0.000 0.260 101 E C -0.057 176.613 176.600 0.115 0.000 0.937 101 E CA 0.567 57.028 56.400 0.102 0.000 0.953 101 E CB 0.203 29.976 29.700 0.122 0.000 0.915 101 E HN 0.430 nan 8.360 nan 0.000 0.487 102 K N 4.577 124.998 120.400 0.036 0.000 2.182 102 K HA 0.490 4.810 4.320 0.000 0.000 0.262 102 K C -0.284 176.243 176.600 -0.122 0.000 0.957 102 K CA -0.773 55.488 56.287 -0.044 0.000 0.842 102 K CB 1.600 34.090 32.500 -0.017 0.000 1.099 102 K HN 0.440 nan 8.250 nan 0.000 0.438 103 R N 1.774 122.131 120.500 -0.239 0.000 2.774 103 R HA 0.309 4.649 4.340 0.000 0.000 0.272 103 R C -1.169 174.973 176.300 -0.262 0.000 1.000 103 R CA -0.876 55.104 56.100 -0.201 0.000 0.906 103 R CB 1.397 31.660 30.300 -0.061 0.000 1.227 103 R HN 0.584 nan 8.270 nan 0.000 0.468 104 Y N 0.761 120.955 120.300 -0.178 0.000 2.342 104 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 104 Y C -0.036 175.745 175.900 -0.198 0.000 1.067 104 Y CA -0.930 57.053 58.100 -0.195 0.000 1.128 104 Y CB 1.570 39.904 38.460 -0.209 0.000 1.200 104 Y HN 0.291 nan 8.280 nan 0.000 0.464 105 I N 4.592 125.212 120.570 0.084 0.000 2.647 105 I HA 0.287 4.457 4.170 0.000 0.000 0.295 105 I C -0.659 175.467 176.117 0.015 0.000 1.078 105 I CA -1.418 59.888 61.300 0.009 0.000 1.048 105 I CB 1.899 39.915 38.000 0.026 0.000 1.239 105 I HN 0.520 nan 8.210 nan 0.000 0.421 106 I N 7.110 127.706 120.570 0.044 0.000 2.574 106 I HA 0.252 4.422 4.170 0.000 0.000 0.291 106 I C 0.429 176.615 176.117 0.114 0.000 1.131 106 I CA -0.181 61.170 61.300 0.086 0.000 1.352 106 I CB 0.103 38.249 38.000 0.244 0.000 1.431 106 I HN 0.753 nan 8.210 nan 0.000 0.543 107 A N 9.163 132.005 122.820 0.037 0.000 2.526 107 A HA 0.277 4.597 4.320 0.000 0.000 0.267 107 A C -2.179 175.387 177.584 -0.031 0.000 1.095 107 A CA -0.812 51.234 52.037 0.016 0.000 0.775 107 A CB -0.684 18.312 19.000 -0.007 0.000 1.036 107 A HN 0.627 nan 8.150 nan 0.000 0.510 108 P HA 0.052 nan 4.420 nan 0.000 0.291 108 P C -0.355 176.858 177.300 -0.146 0.000 1.287 108 P CA -0.280 62.673 63.100 -0.245 0.000 0.767 108 P CB 0.456 32.027 31.700 -0.215 0.000 1.290 109 D N -0.938 119.371 120.400 -0.153 0.000 2.349 109 D HA 0.366 5.006 4.640 0.000 0.000 0.232 109 D C 0.837 177.109 176.300 -0.047 0.000 1.071 109 D CA 0.141 54.092 54.000 -0.082 0.000 0.832 109 D CB 0.014 40.767 40.800 -0.077 0.000 1.086 109 D HN 0.611 nan 8.370 nan 0.000 0.504 110 G N 3.447 112.230 108.800 -0.028 0.000 2.179 110 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 110 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 110 G C 0.150 175.048 174.900 -0.004 0.000 0.990 110 G CA -0.129 44.963 45.100 -0.012 0.000 0.646 110 G HN 0.495 nan 8.290 nan 0.000 0.517 111 L N 1.110 122.328 121.223 -0.007 0.000 2.380 111 L HA 0.659 4.999 4.340 0.000 0.000 0.273 111 L C 0.145 177.016 176.870 0.003 0.000 1.138 111 L CA 0.494 55.336 54.840 0.003 0.000 0.832 111 L CB 0.931 42.993 42.059 0.006 0.000 1.124 111 L HN 0.458 nan 8.230 nan 0.000 0.454 112 Q N 2.406 122.210 119.800 0.006 0.000 2.451 112 Q HA 0.425 4.765 4.340 0.000 0.000 0.281 112 Q C -0.773 175.229 176.000 0.004 0.000 1.099 112 Q CA -0.913 54.894 55.803 0.006 0.000 0.806 112 Q CB 2.779 31.521 28.738 0.008 0.000 1.419 112 Q HN 0.578 nan 8.270 nan 0.000 0.427 113 V N -0.629 119.286 119.914 0.002 0.000 2.673 113 V HA 0.506 4.626 4.120 0.000 0.000 0.303 113 V C 0.949 177.045 176.094 0.003 0.000 1.046 113 V CA 1.132 63.431 62.300 -0.002 0.000 1.126 113 V CB -0.041 31.782 31.823 -0.000 0.000 0.934 113 V HN 1.091 nan 8.190 nan 0.000 0.487 114 G N 2.575 111.376 108.800 0.001 0.000 2.493 114 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 114 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 114 G C 0.273 175.181 174.900 0.013 0.000 1.109 114 G CA 0.075 45.181 45.100 0.010 0.000 0.689 114 G HN 0.980 nan 8.290 nan 0.000 0.516 115 Q N 1.521 121.329 119.800 0.013 0.000 2.348 115 Q HA 0.181 4.521 4.340 0.000 0.000 0.331 115 Q C 0.491 176.505 176.000 0.023 0.000 1.099 115 Q CA 0.956 56.770 55.803 0.019 0.000 1.021 115 Q CB 0.348 29.098 28.738 0.020 0.000 1.166 115 Q HN 0.705 nan 8.270 nan 0.000 0.393 116 Q N 1.979 121.799 119.800 0.034 0.000 2.235 116 Q HA 0.513 4.853 4.340 0.000 0.000 0.250 116 Q C -0.835 175.199 176.000 0.057 0.000 0.909 116 Q CA -0.581 55.249 55.803 0.046 0.000 0.910 116 Q CB 1.325 30.093 28.738 0.049 0.000 1.223 116 Q HN 0.527 nan 8.270 nan 0.000 0.432 117 V N 1.032 120.992 119.914 0.076 0.000 3.084 117 V HA 0.933 5.053 4.120 0.000 0.000 0.311 117 V C -1.015 175.160 176.094 0.134 0.000 1.311 117 V CA -0.051 62.306 62.300 0.096 0.000 1.062 117 V CB 1.375 33.251 31.823 0.088 0.000 1.113 117 V HN 0.805 nan 8.190 nan 0.000 0.468 118 V N -1.400 118.603 119.914 0.148 0.000 3.427 118 V HA 0.945 5.065 4.120 0.000 0.000 0.317 118 V C -0.898 175.289 176.094 0.155 0.000 1.808 118 V CA 0.341 62.735 62.300 0.157 0.000 0.935 118 V CB 1.113 33.004 31.823 0.113 0.000 0.937 118 V HN 2.885 nan 8.190 nan 0.000 0.484 119 A N -1.354 121.549 122.820 0.139 0.000 2.544 119 A HA 0.973 5.293 4.320 0.000 0.000 0.291 119 A C -0.012 177.703 177.584 0.219 0.000 1.055 119 A CA 0.492 52.652 52.037 0.205 0.000 0.651 119 A CB 0.619 19.694 19.000 0.125 0.000 1.296 119 A HN 2.905 nan 8.150 nan 0.000 0.431 120 G N -1.113 107.929 108.800 0.404 0.000 2.353 120 G HA2 0.318 4.278 3.960 0.000 0.000 0.615 120 G HA3 0.318 4.278 3.960 0.000 0.000 0.615 120 G C -2.933 172.124 174.900 0.262 0.000 1.280 120 G CA 0.130 45.439 45.100 0.347 0.000 1.000 120 G HN 0.660 nan 8.290 nan 0.000 0.516 121 P HA 0.145 nan 4.420 nan 0.000 0.228 121 P C 1.261 178.506 177.300 -0.092 0.000 1.166 121 P CA 1.516 64.596 63.100 -0.034 0.000 0.812 121 P CB 0.060 31.610 31.700 -0.249 0.000 0.857 122 D N 0.033 120.403 120.400 -0.050 0.000 2.348 122 D HA -0.017 4.623 4.640 0.000 0.000 0.216 122 D C 0.636 176.939 176.300 0.005 0.000 0.970 122 D CA 0.067 54.041 54.000 -0.044 0.000 0.889 122 D CB -1.098 39.686 40.800 -0.027 0.000 0.912 122 D HN 0.007 nan 8.370 nan 0.000 0.524 123 A N 1.755 124.602 122.820 0.046 0.000 2.598 123 A HA 0.184 4.504 4.320 0.000 0.000 0.239 123 A C -1.874 175.746 177.584 0.061 0.000 1.032 123 A CA -0.602 51.479 52.037 0.074 0.000 0.760 123 A CB -0.344 18.732 19.000 0.127 0.000 0.946 123 A HN 0.263 nan 8.150 nan 0.000 0.512 124 P HA 0.160 nan 4.420 nan 0.000 0.280 124 P C -0.262 177.076 177.300 0.062 0.000 1.244 124 P CA -0.322 62.809 63.100 0.051 0.000 0.784 124 P CB 0.681 32.408 31.700 0.045 0.000 0.913 125 I N 3.733 124.337 120.570 0.057 0.000 2.593 125 I HA 0.012 4.182 4.170 0.000 0.000 0.304 125 I C 1.061 177.213 176.117 0.059 0.000 1.176 125 I CA 0.828 62.165 61.300 0.062 0.000 1.533 125 I CB -1.901 36.132 38.000 0.054 0.000 1.492 125 I HN 0.525 nan 8.210 nan 0.000 0.704 126 Q N 3.621 123.463 119.800 0.069 0.000 2.435 126 Q HA 0.455 4.795 4.340 0.000 0.000 0.282 126 Q C -1.100 174.947 176.000 0.079 0.000 1.020 126 Q CA -0.953 54.888 55.803 0.064 0.000 0.820 126 Q CB 2.087 30.858 28.738 0.055 0.000 1.436 126 Q HN 0.058 nan 8.270 nan 0.000 0.395 127 V N 2.133 122.090 119.914 0.071 0.000 2.839 127 V HA -0.008 4.112 4.120 0.000 0.000 0.296 127 V C 1.619 177.775 176.094 0.103 0.000 1.239 127 V CA 2.339 64.687 62.300 0.080 0.000 1.349 127 V CB -0.483 31.370 31.823 0.050 0.000 0.852 127 V HN 1.175 nan 8.190 nan 0.000 0.504 128 G N 3.924 112.816 108.800 0.154 0.000 2.417 128 G HA2 -0.295 3.665 3.960 0.000 0.000 0.233 128 G HA3 -0.295 3.665 3.960 0.000 0.000 0.233 128 G C 0.349 175.352 174.900 0.172 0.000 1.103 128 G CA 0.237 45.443 45.100 0.177 0.000 0.647 128 G HN 0.715 nan 8.290 nan 0.000 0.512 129 N N 1.964 120.751 118.700 0.146 0.000 2.292 129 N HA 0.445 5.185 4.740 0.000 0.000 0.242 129 N C 0.409 176.024 175.510 0.175 0.000 1.243 129 N CA 1.078 54.219 53.050 0.151 0.000 0.851 129 N CB 0.748 39.313 38.487 0.131 0.000 1.093 129 N HN 1.098 nan 8.380 nan 0.000 0.450 130 A N 1.843 124.795 122.820 0.220 0.000 2.317 130 A HA 0.769 5.089 4.320 0.000 0.000 0.327 130 A C -0.742 177.120 177.584 0.463 0.000 1.178 130 A CA -0.361 51.873 52.037 0.329 0.000 0.817 130 A CB 0.444 19.632 19.000 0.313 0.000 1.189 130 A HN 0.504 nan 8.150 nan 0.000 0.489 131 L N 1.961 123.369 121.223 0.309 0.000 2.582 131 L HA 0.472 4.812 4.340 0.000 0.000 0.257 131 L C -2.761 173.714 176.870 -0.659 0.000 0.974 131 L CA -1.179 53.565 54.840 -0.161 0.000 0.851 131 L CB 2.653 44.726 42.059 0.024 0.000 1.424 131 L HN 0.371 nan 8.230 nan 0.000 0.412 132 P HA 0.237 nan 4.420 nan 0.000 0.271 132 P C 0.886 177.971 177.300 -0.359 0.000 1.216 132 P CA -0.190 62.524 63.100 -0.643 0.000 0.771 132 P CB 0.631 32.046 31.700 -0.474 0.000 0.864 133 L N 3.394 124.461 121.223 -0.259 0.000 1.997 133 L HA -0.279 4.061 4.340 0.000 0.000 0.216 133 L C 2.517 179.236 176.870 -0.252 0.000 1.074 133 L CA 1.964 56.695 54.840 -0.181 0.000 0.763 133 L CB -0.752 41.234 42.059 -0.121 0.000 0.890 133 L HN 0.531 nan 8.230 nan 0.000 0.434 134 R N 0.269 120.506 120.500 -0.437 0.000 2.332 134 R HA -0.206 4.134 4.340 0.000 0.000 0.239 134 R C 1.017 177.007 176.300 -0.516 0.000 1.160 134 R CA 1.694 57.461 56.100 -0.555 0.000 1.020 134 R CB -0.666 29.158 30.300 -0.794 0.000 0.859 134 R HN 0.365 nan 8.270 nan 0.000 0.478 135 F N 1.006 120.908 119.950 -0.080 0.000 2.772 135 F HA 0.452 4.979 4.527 0.000 0.000 0.302 135 F C -0.037 175.738 175.800 -0.043 0.000 1.136 135 F CA -0.981 56.982 58.000 -0.061 0.000 1.322 135 F CB 0.676 39.632 39.000 -0.073 0.000 0.967 135 F HN -0.126 nan 8.300 nan 0.000 0.513 136 I N 0.842 121.454 120.570 0.069 0.000 2.466 136 I HA 0.377 4.547 4.170 0.000 0.000 0.289 136 I C -2.477 173.661 176.117 0.034 0.000 1.026 136 I CA -2.486 58.845 61.300 0.051 0.000 1.078 136 I CB 1.532 39.547 38.000 0.026 0.000 1.249 136 I HN -0.192 nan 8.210 nan 0.000 0.429 137 P HA -0.107 nan 4.420 nan 0.000 0.268 137 P C -0.366 176.946 177.300 0.020 0.000 1.189 137 P CA -0.156 62.963 63.100 0.030 0.000 0.771 137 P CB 0.404 32.123 31.700 0.032 0.000 0.822 138 V N 1.240 121.163 119.914 0.014 0.000 2.530 138 V HA 0.606 4.726 4.120 0.000 0.000 0.282 138 V C 0.875 176.978 176.094 0.014 0.000 1.048 138 V CA 1.164 63.470 62.300 0.010 0.000 0.997 138 V CB 0.019 31.845 31.823 0.006 0.000 0.987 138 V HN 0.948 nan 8.190 nan 0.000 0.477 139 G N 4.115 112.925 108.800 0.015 0.000 2.475 139 G HA2 -0.160 3.800 3.960 0.000 0.000 0.198 139 G HA3 -0.160 3.800 3.960 0.000 0.000 0.198 139 G C 0.652 175.566 174.900 0.023 0.000 2.226 139 G CA 0.387 45.498 45.100 0.017 0.000 1.626 139 G HN 2.134 nan 8.290 nan 0.000 0.534 140 T N 1.642 116.212 114.554 0.027 0.000 2.870 140 T HA 0.383 4.733 4.350 0.000 0.000 0.311 140 T C 1.242 175.966 174.700 0.039 0.000 1.052 140 T CA 1.344 63.465 62.100 0.035 0.000 1.131 140 T CB 0.444 69.337 68.868 0.041 0.000 1.082 140 T HN 2.053 nan 8.240 nan 0.000 0.511 141 V N 2.337 122.279 119.914 0.047 0.000 3.653 141 V HA 0.910 5.030 4.120 0.000 0.000 0.282 141 V C 0.534 176.680 176.094 0.086 0.000 0.993 141 V CA -0.084 62.250 62.300 0.057 0.000 0.986 141 V CB 1.002 32.855 31.823 0.051 0.000 1.249 141 V HN 1.497 nan 8.190 nan 0.000 0.423 142 V N 0.486 120.469 119.914 0.114 0.000 3.216 142 V HA 0.557 4.677 4.120 0.000 0.000 0.273 142 V C -1.682 174.545 176.094 0.222 0.000 1.664 142 V CA -0.013 62.392 62.300 0.175 0.000 1.021 142 V CB 1.892 33.771 31.823 0.094 0.000 1.250 142 V HN 1.762 nan 8.190 nan 0.000 0.463 143 H N 2.981 122.078 119.070 0.046 0.000 2.941 143 H HA 0.839 5.395 4.556 0.000 0.000 0.344 143 H C 0.295 175.654 175.328 0.051 0.000 1.235 143 H CA -0.409 55.663 56.048 0.039 0.000 1.149 143 H CB 1.500 31.288 29.762 0.043 0.000 1.885 143 H HN 2.420 nan 8.280 nan 0.000 0.558 144 A N 0.095 122.860 122.820 -0.093 0.000 2.872 144 A HA -0.149 4.171 4.320 0.000 0.000 0.273 144 A C -0.057 177.476 177.584 -0.084 0.000 1.442 144 A CA 0.746 52.691 52.037 -0.154 0.000 0.801 144 A CB -2.728 16.133 19.000 -0.232 0.000 1.031 144 A HN 0.601 nan 8.150 nan 0.000 0.582 145 V N 0.777 120.664 119.914 -0.044 0.000 2.508 145 V HA 0.417 4.537 4.120 0.000 0.000 0.281 145 V C 0.646 176.739 176.094 -0.001 0.000 1.041 145 V CA 0.336 62.635 62.300 -0.001 0.000 1.016 145 V CB 0.705 32.531 31.823 0.005 0.000 0.984 145 V HN 0.711 nan 8.190 nan 0.000 0.478 146 E N 4.944 125.175 120.200 0.052 0.000 2.242 146 E HA 0.433 4.783 4.350 0.000 0.000 0.275 146 E C 0.208 176.833 176.600 0.041 0.000 1.002 146 E CA -0.924 55.513 56.400 0.061 0.000 0.841 146 E CB 1.344 31.148 29.700 0.174 0.000 1.109 146 E HN 0.224 nan 8.360 nan 0.000 0.394 147 L N 1.146 122.379 121.223 0.018 0.000 1.899 147 L HA -0.017 4.323 4.340 0.000 0.000 0.220 147 L C 0.738 177.601 176.870 -0.012 0.000 1.091 147 L CA 1.772 56.607 54.840 -0.007 0.000 0.781 147 L CB -1.108 40.939 42.059 -0.020 0.000 0.886 147 L HN 0.770 nan 8.230 nan 0.000 0.430 148 E N 0.162 120.348 120.200 -0.022 0.000 2.250 148 E HA 0.232 4.582 4.350 0.000 0.000 0.269 148 E C -2.184 174.371 176.600 -0.076 0.000 1.018 148 E CA -1.987 54.379 56.400 -0.056 0.000 0.873 148 E CB 0.713 30.372 29.700 -0.069 0.000 1.134 148 E HN 0.228 nan 8.360 nan 0.000 0.403 149 P HA -0.144 nan 4.420 nan 0.000 0.267 149 P C -0.520 176.631 177.300 -0.248 0.000 1.201 149 P CA 0.168 63.123 63.100 -0.243 0.000 0.775 149 P CB 0.432 31.942 31.700 -0.316 0.000 0.854 150 K N 0.435 120.540 120.400 -0.490 0.000 2.938 150 K HA -0.212 4.108 4.320 0.000 0.000 0.250 150 K C 0.635 177.292 176.600 0.095 0.000 0.939 150 K CA 1.101 57.169 56.287 -0.365 0.000 0.694 150 K CB -1.297 31.015 32.500 -0.313 0.000 1.267 150 K HN 0.602 nan 8.250 nan 0.000 0.483 151 K N -0.079 120.401 120.400 0.133 0.000 2.374 151 K HA 0.106 4.426 4.320 0.000 0.000 0.202 151 K C 0.704 177.442 176.600 0.231 0.000 1.040 151 K CA 0.515 56.892 56.287 0.151 0.000 1.085 151 K CB 0.905 33.439 32.500 0.057 0.000 0.873 151 K HN 0.486 nan 8.250 nan 0.000 0.539 152 G N 1.330 110.392 108.800 0.436 0.000 2.781 152 G HA2 -0.194 3.766 3.960 0.000 0.000 0.683 152 G HA3 -0.194 3.766 3.960 0.000 0.000 0.683 152 G C -0.293 174.721 174.900 0.189 0.000 1.390 152 G CA -0.615 44.691 45.100 0.345 0.000 0.850 152 G HN 0.289 nan 8.290 nan 0.000 0.557 153 A N 0.174 123.038 122.820 0.073 0.000 2.507 153 A HA 0.597 4.917 4.320 0.000 0.000 0.235 153 A C 1.292 178.726 177.584 -0.250 0.000 1.070 153 A CA 1.622 53.565 52.037 -0.156 0.000 0.768 153 A CB 0.244 18.954 19.000 -0.484 0.000 1.011 153 A HN 1.280 nan 8.150 nan 0.000 0.502 154 K N 0.460 120.719 120.400 -0.236 0.000 3.130 154 K HA 0.147 4.467 4.320 0.000 0.000 0.201 154 K C -0.775 175.735 176.600 -0.150 0.000 1.858 154 K CA -0.412 55.768 56.287 -0.179 0.000 1.442 154 K CB -0.270 32.184 32.500 -0.077 0.000 2.171 154 K HN 0.421 nan 8.250 nan 0.000 0.617 155 L N 1.606 122.768 121.223 -0.101 0.000 2.399 155 L HA 0.517 4.857 4.340 0.000 0.000 0.265 155 L C 0.328 177.172 176.870 -0.044 0.000 1.089 155 L CA -0.079 54.727 54.840 -0.056 0.000 0.802 155 L CB 0.614 42.658 42.059 -0.024 0.000 1.180 155 L HN 0.466 nan 8.230 nan 0.000 0.454 156 A N 2.170 124.987 122.820 -0.004 0.000 2.183 156 A HA -0.185 4.135 4.320 0.000 0.000 0.278 156 A C 1.136 178.753 177.584 0.055 0.000 1.404 156 A CA 0.880 52.943 52.037 0.043 0.000 0.737 156 A CB -1.059 17.991 19.000 0.084 0.000 1.172 156 A HN 0.741 nan 8.150 nan 0.000 0.338 157 R N -0.056 120.458 120.500 0.024 0.000 2.383 157 R HA 0.365 4.705 4.340 0.000 0.000 0.205 157 R C 1.127 177.461 176.300 0.056 0.000 0.875 157 R CA 0.610 56.732 56.100 0.037 0.000 1.039 157 R CB -0.299 29.974 30.300 -0.046 0.000 1.267 157 R HN 1.290 nan 8.270 nan 0.000 0.635 158 A N 2.045 124.887 122.820 0.038 0.000 2.507 158 A HA 0.404 4.724 4.320 0.000 0.000 0.235 158 A C 0.347 177.948 177.584 0.028 0.000 1.070 158 A CA 0.295 52.353 52.037 0.035 0.000 0.768 158 A CB 0.054 19.081 19.000 0.044 0.000 1.011 158 A HN 0.363 nan 8.150 nan 0.000 0.502 159 A N 0.900 123.728 122.820 0.013 0.000 2.548 159 A HA 0.468 4.788 4.320 0.000 0.000 0.247 159 A C 1.672 179.275 177.584 0.031 0.000 1.067 159 A CA 0.750 52.788 52.037 0.002 0.000 0.757 159 A CB -1.015 17.970 19.000 -0.026 0.000 0.996 159 A HN 2.780 nan 8.150 nan 0.000 0.504 160 G N 2.496 111.300 108.800 0.007 0.000 2.187 160 G HA2 -0.224 3.736 3.960 0.000 0.000 0.261 160 G HA3 -0.224 3.736 3.960 0.000 0.000 0.261 160 G C 0.473 175.380 174.900 0.013 0.000 1.000 160 G CA 1.209 46.313 45.100 0.007 0.000 0.718 160 G HN 1.916 nan 8.290 nan 0.000 0.519 161 T N -1.629 112.937 114.554 0.020 0.000 2.902 161 T HA 0.808 5.158 4.350 0.000 0.000 0.280 161 T C 0.066 174.787 174.700 0.035 0.000 0.992 161 T CA 0.310 62.428 62.100 0.030 0.000 1.015 161 T CB 2.230 71.121 68.868 0.038 0.000 1.044 161 T HN 1.739 nan 8.240 nan 0.000 0.520 162 S N -0.878 114.847 115.700 0.041 0.000 2.580 162 S HA 0.690 5.160 4.470 0.000 0.000 0.281 162 S C -0.839 173.791 174.600 0.049 0.000 1.129 162 S CA -0.962 57.272 58.200 0.056 0.000 0.862 162 S CB 0.808 64.032 63.200 0.040 0.000 1.090 162 S HN 1.380 nan 8.310 nan 0.000 0.451 163 A N 1.107 123.963 122.820 0.059 0.000 2.288 163 A HA 0.904 5.224 4.320 0.000 0.000 0.328 163 A C -0.508 177.100 177.584 0.041 0.000 1.123 163 A CA -0.842 51.221 52.037 0.042 0.000 0.861 163 A CB 1.650 20.672 19.000 0.037 0.000 1.272 163 A HN 0.979 nan 8.150 nan 0.000 0.490 164 Q N 1.060 120.878 119.800 0.029 0.000 2.274 164 Q HA 0.494 4.834 4.340 0.000 0.000 0.268 164 Q C -1.307 174.704 176.000 0.018 0.000 1.015 164 Q CA -0.629 55.189 55.803 0.026 0.000 0.775 164 Q CB 1.111 29.862 28.738 0.022 0.000 1.256 164 Q HN 0.703 nan 8.270 nan 0.000 0.442 165 I N 3.529 124.108 120.570 0.017 0.000 2.683 165 I HA -0.089 4.081 4.170 0.000 0.000 0.286 165 I C 0.667 176.788 176.117 0.007 0.000 1.175 165 I CA 0.313 61.618 61.300 0.007 0.000 1.429 165 I CB 0.867 38.869 38.000 0.003 0.000 1.371 165 I HN 0.841 nan 8.210 nan 0.000 0.569 166 Q N 4.501 124.303 119.800 0.003 0.000 2.263 166 Q HA 0.302 4.642 4.340 0.000 0.000 0.196 166 Q C 0.375 176.376 176.000 0.002 0.000 0.965 166 Q CA 0.869 56.674 55.803 0.004 0.000 0.851 166 Q CB 0.719 29.459 28.738 0.004 0.000 0.948 166 Q HN 0.909 nan 8.270 nan 0.000 0.516 167 G N 0.679 109.478 108.800 -0.001 0.000 2.405 167 G HA2 0.359 4.319 3.960 0.000 0.000 0.312 167 G HA3 0.359 4.319 3.960 0.000 0.000 0.312 167 G C -1.382 173.515 174.900 -0.005 0.000 1.579 167 G CA -1.045 44.054 45.100 -0.002 0.000 0.933 167 G HN 0.055 nan 8.290 nan 0.000 0.628 168 R N 1.569 122.061 120.500 -0.013 0.000 2.811 168 R HA 0.352 4.692 4.340 0.000 0.000 0.265 168 R C -0.231 176.066 176.300 -0.005 0.000 1.026 168 R CA -0.027 56.061 56.100 -0.020 0.000 1.142 168 R CB 0.502 30.780 30.300 -0.038 0.000 1.027 168 R HN 0.636 nan 8.270 nan 0.000 0.465 169 E N -0.145 120.058 120.200 0.005 0.000 2.404 169 E HA 0.257 4.607 4.350 0.000 0.000 0.298 169 E C 0.001 176.621 176.600 0.034 0.000 0.908 169 E CA 0.304 56.718 56.400 0.024 0.000 0.808 169 E CB 1.044 30.768 29.700 0.040 0.000 1.380 169 E HN 0.798 nan 8.360 nan 0.000 0.392 170 G N 4.730 113.534 108.800 0.007 0.000 2.582 170 G HA2 -0.380 3.580 3.960 0.000 0.000 0.300 170 G HA3 -0.380 3.580 3.960 0.000 0.000 0.300 170 G C 0.744 175.593 174.900 -0.084 0.000 1.300 170 G CA 0.477 45.570 45.100 -0.012 0.000 0.959 170 G HN 0.706 nan 8.290 nan 0.000 0.548 171 D N -0.730 119.580 120.400 -0.150 0.000 2.228 171 D HA -0.033 4.607 4.640 0.000 0.000 0.203 171 D C 1.082 176.984 176.300 -0.665 0.000 0.988 171 D CA 1.464 55.221 54.000 -0.405 0.000 0.864 171 D CB 0.021 40.550 40.800 -0.453 0.000 0.928 171 D HN 0.348 nan 8.370 nan 0.000 0.469 172 Y N -1.094 119.040 120.300 -0.277 0.000 2.612 172 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 172 Y C 0.512 176.304 175.900 -0.180 0.000 1.227 172 Y CA -0.918 57.028 58.100 -0.257 0.000 1.356 172 Y CB 0.895 39.290 38.460 -0.109 0.000 1.534 172 Y HN -0.323 nan 8.280 nan 0.000 0.576 173 V N 0.292 120.250 119.914 0.074 0.000 3.181 173 V HA 0.639 4.759 4.120 0.000 0.000 0.308 173 V C -1.527 174.580 176.094 0.022 0.000 1.214 173 V CA -1.016 61.287 62.300 0.005 0.000 1.053 173 V CB 2.141 33.933 31.823 -0.052 0.000 1.069 173 V HN 0.607 nan 8.190 nan 0.000 0.441 174 I N 3.435 124.009 120.570 0.006 0.000 2.493 174 I HA 0.628 4.798 4.170 0.000 0.000 0.298 174 I C -0.831 175.287 176.117 0.002 0.000 0.998 174 I CA -0.673 60.631 61.300 0.006 0.000 1.137 174 I CB 1.778 39.781 38.000 0.004 0.000 1.310 174 I HN 0.506 nan 8.210 nan 0.000 0.445 175 L N 4.774 125.999 121.223 0.004 0.000 2.434 175 L HA 0.600 4.940 4.340 0.000 0.000 0.260 175 L C -0.469 176.406 176.870 0.007 0.000 0.983 175 L CA -0.786 54.057 54.840 0.006 0.000 0.820 175 L CB 2.240 44.302 42.059 0.006 0.000 1.361 175 L HN 0.584 nan 8.230 nan 0.000 0.410 176 R N 1.584 122.090 120.500 0.010 0.000 2.549 176 R HA 0.884 5.224 4.340 0.000 0.000 0.259 176 R C -1.325 174.982 176.300 0.013 0.000 1.095 176 R CA -0.420 55.686 56.100 0.010 0.000 1.148 176 R CB 1.191 31.497 30.300 0.011 0.000 1.181 176 R HN 0.633 nan 8.270 nan 0.000 0.571 177 L N 0.744 121.975 121.223 0.013 0.000 2.303 177 L HA 0.457 4.797 4.340 0.000 0.000 0.256 177 L C -1.895 174.985 176.870 0.017 0.000 1.034 177 L CA -2.452 52.398 54.840 0.015 0.000 0.832 177 L CB 2.112 44.178 42.059 0.012 0.000 1.403 177 L HN 0.497 nan 8.230 nan 0.000 0.419 178 P HA -0.220 nan 4.420 nan 0.000 0.219 178 P C 1.076 178.387 177.300 0.018 0.000 1.151 178 P CA 1.655 64.767 63.100 0.021 0.000 0.850 178 P CB 0.118 31.832 31.700 0.023 0.000 0.784 179 S N -2.426 113.284 115.700 0.016 0.000 2.614 179 S HA 0.345 4.815 4.470 0.000 0.000 0.230 179 S C 1.213 175.821 174.600 0.012 0.000 0.952 179 S CA 0.094 58.303 58.200 0.015 0.000 0.949 179 S CB -1.096 62.113 63.200 0.015 0.000 0.786 179 S HN 0.287 nan 8.310 nan 0.000 0.478 180 G N 1.185 109.993 108.800 0.012 0.000 2.338 180 G HA2 -0.278 3.682 3.960 0.000 0.000 0.296 180 G HA3 -0.278 3.682 3.960 0.000 0.000 0.296 180 G C -0.309 174.596 174.900 0.008 0.000 1.040 180 G CA 0.543 45.649 45.100 0.010 0.000 1.004 180 G HN 0.813 nan 8.290 nan 0.000 0.509 181 E N -1.000 119.205 120.200 0.009 0.000 2.235 181 E HA 0.736 5.086 4.350 0.000 0.000 0.265 181 E C -0.203 176.401 176.600 0.007 0.000 0.940 181 E CA -1.190 55.214 56.400 0.007 0.000 0.819 181 E CB 0.995 30.700 29.700 0.008 0.000 1.206 181 E HN 0.207 nan 8.360 nan 0.000 0.409 182 L N 3.192 124.418 121.223 0.005 0.000 2.305 182 L HA 0.557 4.897 4.340 0.000 0.000 0.284 182 L C -0.206 176.668 176.870 0.006 0.000 1.013 182 L CA -0.430 54.413 54.840 0.004 0.000 0.819 182 L CB 1.456 43.516 42.059 0.000 0.000 1.227 182 L HN 0.482 nan 8.230 nan 0.000 0.417 183 R N 3.149 123.654 120.500 0.008 0.000 2.673 183 R HA 0.484 4.824 4.340 0.000 0.000 0.281 183 R C -1.162 175.141 176.300 0.005 0.000 0.991 183 R CA -0.829 55.280 56.100 0.015 0.000 0.896 183 R CB 1.771 32.080 30.300 0.015 0.000 1.201 183 R HN 0.438 nan 8.270 nan 0.000 0.457 184 K N 2.248 122.650 120.400 0.004 0.000 2.185 184 K HA 0.445 4.765 4.320 0.000 0.000 0.271 184 K C -0.870 175.672 176.600 -0.096 0.000 1.013 184 K CA -0.724 55.533 56.287 -0.050 0.000 0.943 184 K CB 1.816 34.244 32.500 -0.121 0.000 0.998 184 K HN 0.215 nan 8.250 nan 0.000 0.468 185 V N 1.821 121.739 119.914 0.006 0.000 2.697 185 V HA 0.008 4.128 4.120 0.000 0.000 0.296 185 V C -0.655 175.568 176.094 0.215 0.000 1.140 185 V CA -0.938 61.401 62.300 0.065 0.000 0.921 185 V CB 1.160 32.992 31.823 0.015 0.000 1.036 185 V HN 0.862 nan 8.190 nan 0.000 0.438 186 H N 2.952 122.178 119.070 0.260 0.000 3.219 186 H HA -0.005 4.551 4.556 0.000 0.000 0.283 186 H C 1.535 176.795 175.328 -0.113 0.000 0.894 186 H CA 1.695 57.720 56.048 -0.038 0.000 1.406 186 H CB 1.030 30.679 29.762 -0.189 0.000 1.349 186 H HN 0.896 nan 8.280 nan 0.000 0.550 187 G N 4.225 112.823 108.800 -0.337 0.000 2.499 187 G HA2 -0.269 3.691 3.960 0.000 0.000 0.221 187 G HA3 -0.269 3.691 3.960 0.000 0.000 0.221 187 G C 1.366 176.122 174.900 -0.240 0.000 1.109 187 G CA 0.577 45.507 45.100 -0.282 0.000 0.749 187 G HN 0.644 nan 8.290 nan 0.000 0.568 188 E N -0.513 119.672 120.200 -0.025 0.000 2.427 188 E HA -0.006 4.344 4.350 0.000 0.000 0.196 188 E C 0.611 177.165 176.600 -0.076 0.000 1.028 188 E CA -0.116 56.257 56.400 -0.045 0.000 0.864 188 E CB -0.207 29.529 29.700 0.060 0.000 0.813 188 E HN 0.239 nan 8.360 nan 0.000 0.514 189 C N 2.273 121.555 119.300 -0.030 0.000 2.663 189 C HA 0.062 4.522 4.460 0.000 0.000 0.398 189 C C 0.844 175.860 174.990 0.043 0.000 1.356 189 C CA -0.626 58.394 59.018 0.003 0.000 1.629 189 C CB -1.828 25.930 27.740 0.030 0.000 2.402 189 C HN 0.202 nan 8.230 nan 0.000 0.598 190 Y N 1.643 121.991 120.300 0.080 0.000 2.379 190 Y HA 0.309 4.859 4.550 0.000 0.000 0.354 190 Y C 0.808 176.796 175.900 0.146 0.000 1.269 190 Y CA 1.385 59.598 58.100 0.188 0.000 1.532 190 Y CB 0.418 39.143 38.460 0.442 0.000 1.371 190 Y HN 0.786 nan 8.280 nan 0.000 0.666 191 A N 1.282 124.268 122.820 0.276 0.000 2.104 191 A HA 0.282 4.602 4.320 0.000 0.000 0.294 191 A C -0.486 177.137 177.584 0.065 0.000 0.988 191 A CA -0.326 51.780 52.037 0.116 0.000 0.992 191 A CB -0.484 18.544 19.000 0.046 0.000 1.198 191 A HN 0.666 nan 8.150 nan 0.000 0.345 192 T N 1.294 115.836 114.554 -0.020 0.000 2.940 192 T HA 0.400 4.750 4.350 0.000 0.000 0.309 192 T C 0.546 175.237 174.700 -0.015 0.000 1.056 192 T CA 0.744 62.824 62.100 -0.033 0.000 1.137 192 T CB 0.417 69.230 68.868 -0.092 0.000 0.976 192 T HN 1.851 nan 8.240 nan 0.000 0.547 193 V N 4.830 124.833 119.914 0.149 0.000 2.881 193 V HA 0.702 4.822 4.120 0.000 0.000 0.303 193 V C 0.793 177.075 176.094 0.314 0.000 1.070 193 V CA 1.216 63.638 62.300 0.202 0.000 1.074 193 V CB 0.282 32.186 31.823 0.135 0.000 1.012 193 V HN 1.647 nan 8.190 nan 0.000 0.482 194 G N 3.293 112.227 108.800 0.223 0.000 2.570 194 G HA2 0.444 4.404 3.960 0.000 0.000 0.686 194 G HA3 0.444 4.404 3.960 0.000 0.000 0.686 194 G C -0.402 174.511 174.900 0.022 0.000 1.257 194 G CA -0.149 45.004 45.100 0.089 0.000 0.846 194 G HN 1.771 nan 8.290 nan 0.000 0.627 195 A N -0.778 121.984 122.820 -0.097 0.000 2.388 195 A HA 0.857 5.177 4.320 0.000 0.000 0.280 195 A C 1.678 179.073 177.584 -0.314 0.000 1.377 195 A CA 0.674 52.646 52.037 -0.107 0.000 0.863 195 A CB 0.517 19.487 19.000 -0.050 0.000 1.416 195 A HN 1.720 nan 8.150 nan 0.000 0.517 196 V N -0.412 119.396 119.914 -0.176 0.000 2.599 196 V HA 0.371 4.491 4.120 0.000 0.000 0.245 196 V C 1.370 177.383 176.094 -0.135 0.000 1.046 196 V CA 1.539 63.727 62.300 -0.186 0.000 1.065 196 V CB -1.116 30.680 31.823 -0.045 0.000 0.703 196 V HN 1.943 nan 8.190 nan 0.000 0.464 197 G N 0.356 109.105 108.800 -0.085 0.000 2.756 197 G HA2 -0.237 3.723 3.960 0.000 0.000 0.678 197 G HA3 -0.237 3.723 3.960 0.000 0.000 0.678 197 G C 0.207 175.084 174.900 -0.037 0.000 1.349 197 G CA 0.150 45.215 45.100 -0.059 0.000 0.847 197 G HN 0.755 nan 8.290 nan 0.000 0.548 198 N N -1.610 117.073 118.700 -0.029 0.000 2.741 198 N HA -0.209 4.531 4.740 0.000 0.000 0.250 198 N C 1.703 177.218 175.510 0.008 0.000 1.115 198 N CA 1.519 54.557 53.050 -0.020 0.000 0.724 198 N CB -1.102 37.363 38.487 -0.037 0.000 1.090 198 N HN 2.198 nan 8.380 nan 0.000 0.558 199 A N 0.445 123.268 122.820 0.005 0.000 2.054 199 A HA -0.216 4.104 4.320 0.000 0.000 0.223 199 A C 1.575 179.177 177.584 0.030 0.000 1.169 199 A CA 1.906 53.954 52.037 0.018 0.000 0.655 199 A CB -0.350 18.652 19.000 0.003 0.000 0.812 199 A HN 0.633 nan 8.150 nan 0.000 0.462 200 D N -1.621 118.789 120.400 0.017 0.000 2.411 200 D HA -0.158 4.482 4.640 0.000 0.000 0.226 200 D C 1.326 177.649 176.300 0.038 0.000 0.988 200 D CA 1.178 55.183 54.000 0.008 0.000 0.938 200 D CB -0.220 40.569 40.800 -0.018 0.000 0.883 200 D HN 0.742 nan 8.370 nan 0.000 0.525 201 H N 1.875 120.926 119.070 -0.032 0.000 2.456 201 H HA -0.070 4.486 4.556 0.000 0.000 0.296 201 H C 1.757 177.079 175.328 -0.010 0.000 1.079 201 H CA 1.422 57.457 56.048 -0.023 0.000 1.322 201 H CB 0.269 30.021 29.762 -0.017 0.000 1.388 201 H HN 0.188 nan 8.280 nan 0.000 0.538 202 K N -1.039 119.266 120.400 -0.158 0.000 2.426 202 K HA 0.041 4.361 4.320 0.000 0.000 0.193 202 K C 1.125 177.642 176.600 -0.137 0.000 1.028 202 K CA 0.607 56.775 56.287 -0.198 0.000 1.047 202 K CB 0.434 32.878 32.500 -0.093 0.000 0.821 202 K HN 0.125 nan 8.250 nan 0.000 0.513 203 N N 1.867 120.510 118.700 -0.094 0.000 2.424 203 N HA 0.042 4.782 4.740 0.000 0.000 0.178 203 N C 0.875 176.352 175.510 -0.055 0.000 1.060 203 N CA 0.171 53.184 53.050 -0.062 0.000 0.901 203 N CB 0.108 38.571 38.487 -0.041 0.000 0.979 203 N HN 0.436 nan 8.380 nan 0.000 0.451 204 I N 0.129 120.660 120.570 -0.065 0.000 2.692 204 I HA 0.116 4.286 4.170 0.000 0.000 0.284 204 I C -0.628 175.476 176.117 -0.022 0.000 1.159 204 I CA -0.255 61.030 61.300 -0.025 0.000 1.423 204 I CB 0.768 38.773 38.000 0.008 0.000 1.380 204 I HN -0.358 nan 8.210 nan 0.000 0.580 205 V N 7.549 127.476 119.914 0.021 0.000 2.376 205 V HA 0.217 4.337 4.120 0.000 0.000 0.287 205 V C 1.011 177.135 176.094 0.050 0.000 1.015 205 V CA -0.636 61.676 62.300 0.021 0.000 0.834 205 V CB 0.968 32.809 31.823 0.030 0.000 1.001 205 V HN 0.925 nan 8.190 nan 0.000 0.428 206 L N 3.465 124.697 121.223 0.015 0.000 1.976 206 L HA -0.189 4.151 4.340 0.000 0.000 0.223 206 L C 2.327 179.191 176.870 -0.010 0.000 1.081 206 L CA 2.454 57.288 54.840 -0.011 0.000 0.784 206 L CB -0.707 41.324 42.059 -0.047 0.000 0.896 206 L HN 1.003 nan 8.230 nan 0.000 0.438 207 G N -0.115 108.694 108.800 0.016 0.000 2.284 207 G HA2 -0.361 3.599 3.960 0.000 0.000 0.261 207 G HA3 -0.361 3.599 3.960 0.000 0.000 0.261 207 G C 0.357 175.259 174.900 0.003 0.000 0.997 207 G CA 0.803 45.949 45.100 0.077 0.000 0.621 207 G HN 0.550 nan 8.290 nan 0.000 0.534 208 K N -0.469 119.872 120.400 -0.097 0.000 2.328 208 K HA 0.862 5.182 4.320 0.000 0.000 0.246 208 K C 1.447 177.954 176.600 -0.154 0.000 0.955 208 K CA 0.141 56.342 56.287 -0.142 0.000 0.817 208 K CB 1.616 33.974 32.500 -0.237 0.000 1.208 208 K HN 0.553 nan 8.250 nan 0.000 0.432 209 A N 3.057 125.807 122.820 -0.117 0.000 1.851 209 A HA -0.012 4.308 4.320 0.000 0.000 0.216 209 A C 1.276 178.773 177.584 -0.145 0.000 1.195 209 A CA 1.844 53.823 52.037 -0.096 0.000 0.622 209 A CB -1.490 17.474 19.000 -0.060 0.000 0.831 209 A HN 0.898 nan 8.150 nan 0.000 0.444 210 G N -3.231 105.452 108.800 -0.195 0.000 2.479 210 G HA2 0.282 4.242 3.960 0.000 0.000 0.275 210 G HA3 0.282 4.242 3.960 0.000 0.000 0.275 210 G C 0.659 175.173 174.900 -0.643 0.000 1.421 210 G CA 0.877 45.793 45.100 -0.306 0.000 1.059 210 G HN 1.058 nan 8.290 nan 0.000 0.535 211 R N -3.009 116.643 120.500 -1.415 0.000 3.872 211 R HA -0.239 4.101 4.340 0.000 0.000 0.377 211 R C 1.979 178.048 176.300 -0.384 0.000 0.628 211 R CA 2.501 57.747 56.100 -1.425 0.000 1.612 211 R CB -1.784 27.888 30.300 -1.046 0.000 2.008 211 R HN 0.387 nan 8.270 nan 0.000 0.414 212 S N -0.293 115.255 115.700 -0.254 0.000 2.336 212 S HA 0.101 4.571 4.470 0.000 0.000 0.216 212 S C 1.415 176.034 174.600 0.031 0.000 1.032 212 S CA 0.787 58.952 58.200 -0.058 0.000 0.973 212 S CB -0.156 63.017 63.200 -0.046 0.000 0.888 212 S HN 0.307 nan 8.310 nan 0.000 0.455 213 R N 0.756 121.265 120.500 0.015 0.000 2.113 213 R HA -0.129 4.211 4.340 0.000 0.000 0.244 213 R C 1.919 178.395 176.300 0.293 0.000 1.142 213 R CA 1.361 57.544 56.100 0.137 0.000 0.953 213 R CB -1.088 29.296 30.300 0.140 0.000 0.860 213 R HN 0.483 nan 8.270 nan 0.000 0.438 214 W N 0.944 122.293 121.300 0.081 0.000 2.304 214 W HA -0.156 4.504 4.660 0.000 0.000 0.315 214 W C 1.942 178.527 176.519 0.109 0.000 1.233 214 W CA 0.645 58.048 57.345 0.096 0.000 1.261 214 W CB -1.150 28.358 29.460 0.079 0.000 1.150 214 W HN 0.060 nan 8.180 nan 0.000 0.494 215 L N 0.681 122.110 121.223 0.343 0.000 2.737 215 L HA 0.137 4.477 4.340 0.000 0.000 0.246 215 L C 1.809 178.794 176.870 0.191 0.000 1.153 215 L CA 0.781 55.766 54.840 0.241 0.000 0.920 215 L CB -1.258 40.919 42.059 0.196 0.000 1.090 215 L HN 0.294 nan 8.230 nan 0.000 0.430 216 G N 0.475 109.392 108.800 0.196 0.000 2.155 216 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 216 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 216 G C 0.297 175.278 174.900 0.136 0.000 0.983 216 G CA -0.088 45.105 45.100 0.155 0.000 0.676 216 G HN 0.466 nan 8.290 nan 0.000 0.528 217 R N 0.500 121.082 120.500 0.137 0.000 2.393 217 R HA 0.498 4.838 4.340 0.000 0.000 0.315 217 R C 0.685 177.058 176.300 0.123 0.000 0.952 217 R CA -0.871 55.306 56.100 0.129 0.000 0.842 217 R CB 1.389 31.761 30.300 0.119 0.000 1.163 217 R HN 0.302 nan 8.270 nan 0.000 0.450 218 R N 2.452 123.042 120.500 0.151 0.000 2.517 218 R HA 0.374 4.714 4.340 0.000 0.000 0.250 218 R C -2.043 174.302 176.300 0.074 0.000 1.213 218 R CA -1.751 54.431 56.100 0.138 0.000 1.146 218 R CB -0.123 30.294 30.300 0.195 0.000 1.279 218 R HN 0.398 nan 8.270 nan 0.000 0.597 219 P HA 0.022 nan 4.420 nan 0.000 0.271 219 P C -1.121 175.859 177.300 -0.533 0.000 1.216 219 P CA 0.324 63.340 63.100 -0.139 0.000 0.771 219 P CB 0.504 32.154 31.700 -0.083 0.000 0.864 220 H N 1.787 120.447 119.070 -0.683 0.000 2.541 220 H HA 0.396 4.952 4.556 0.000 0.000 0.316 220 H C -0.073 174.843 175.328 -0.686 0.000 1.043 220 H CA -1.060 54.294 56.048 -1.157 0.000 1.232 220 H CB 1.094 30.548 29.762 -0.513 0.000 1.406 220 H HN 0.244 nan 8.280 nan 0.000 0.469 221 V N 3.572 123.236 119.914 -0.417 0.000 2.439 221 V HA 0.488 4.608 4.120 0.000 0.000 0.282 221 V C 0.176 176.271 176.094 0.001 0.000 1.039 221 V CA -0.984 61.250 62.300 -0.110 0.000 0.913 221 V CB 1.312 33.117 31.823 -0.030 0.000 0.983 221 V HN 0.777 nan 8.190 nan 0.000 0.460 222 R N 3.507 123.958 120.500 -0.081 0.000 2.774 222 R HA 0.397 4.737 4.340 0.000 0.000 0.269 222 R C 1.558 177.768 176.300 -0.150 0.000 1.068 222 R CA 0.156 56.184 56.100 -0.120 0.000 1.180 222 R CB 0.274 30.496 30.300 -0.129 0.000 1.077 222 R HN 0.941 nan 8.270 nan 0.000 0.513 223 G N 0.968 109.570 108.800 -0.330 0.000 2.575 223 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 223 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 223 G C 0.526 175.257 174.900 -0.281 0.000 1.262 223 G CA 0.536 45.212 45.100 -0.707 0.000 0.807 223 G HN 0.696 nan 8.290 nan 0.000 0.567 224 A N 0.246 122.973 122.820 -0.155 0.000 3.196 224 A HA 0.539 4.859 4.320 0.000 0.000 0.275 224 A C 1.195 178.736 177.584 -0.072 0.000 2.036 224 A CA 1.468 53.452 52.037 -0.089 0.000 1.503 224 A CB -0.924 18.027 19.000 -0.082 0.000 0.918 224 A HN 1.478 nan 8.150 nan 0.000 0.599 225 A N 0.944 123.729 122.820 -0.058 0.000 1.583 225 A HA 0.268 4.588 4.320 0.000 0.000 0.191 225 A C 0.874 178.450 177.584 -0.013 0.000 2.021 225 A CA 0.252 52.268 52.037 -0.036 0.000 1.623 225 A CB -0.437 18.539 19.000 -0.040 0.000 1.582 225 A HN 0.478 nan 8.150 nan 0.000 0.283 226 M N 0.845 120.442 119.600 -0.006 0.000 1.738 226 M HA 0.236 4.716 4.480 0.000 0.000 0.184 226 M C -0.078 176.239 176.300 0.028 0.000 1.265 226 M CA 0.478 55.797 55.300 0.031 0.000 0.834 226 M CB -0.276 32.373 32.600 0.083 0.000 1.163 226 M HN 0.502 nan 8.290 nan 0.000 0.436 227 N N -1.072 117.653 118.700 0.041 0.000 2.453 227 N HA 0.316 5.056 4.740 0.000 0.000 0.290 227 N C -2.321 173.214 175.510 0.041 0.000 1.250 227 N CA -1.345 51.723 53.050 0.031 0.000 0.815 227 N CB 0.789 39.289 38.487 0.021 0.000 1.381 227 N HN 0.182 nan 8.380 nan 0.000 0.510 228 P HA -0.255 nan 4.420 nan 0.000 0.220 228 P C 1.048 178.360 177.300 0.020 0.000 1.155 228 P CA 1.243 64.360 63.100 0.028 0.000 0.880 228 P CB 0.166 31.877 31.700 0.018 0.000 0.790 229 V N 0.029 119.951 119.914 0.014 0.000 2.307 229 V HA -0.201 3.919 4.120 0.000 0.000 0.245 229 V C 1.811 177.897 176.094 -0.012 0.000 1.045 229 V CA 2.226 64.527 62.300 0.002 0.000 1.024 229 V CB -1.372 30.454 31.823 0.005 0.000 0.651 229 V HN 0.127 nan 8.190 nan 0.000 0.449 230 D N -1.843 118.557 120.400 0.001 0.000 2.269 230 D HA 0.004 4.644 4.640 0.000 0.000 0.208 230 D C 0.910 177.176 176.300 -0.057 0.000 0.963 230 D CA 1.057 55.048 54.000 -0.015 0.000 0.864 230 D CB 0.122 40.941 40.800 0.032 0.000 0.936 230 D HN 0.488 nan 8.370 nan 0.000 0.505 231 H N -1.968 117.052 119.070 -0.084 0.000 2.932 231 H HA 0.148 4.704 4.556 0.000 0.000 0.307 231 H C -2.095 173.190 175.328 -0.071 0.000 1.391 231 H CA -0.873 55.101 56.048 -0.123 0.000 1.130 231 H CB 2.388 32.077 29.762 -0.122 0.000 1.836 231 H HN -0.292 nan 8.280 nan 0.000 0.522 232 P HA 0.089 nan 4.420 nan 0.000 0.236 232 P C 0.735 178.183 177.300 0.247 0.000 1.174 232 P CA 0.882 64.093 63.100 0.185 0.000 0.840 232 P CB 1.085 32.881 31.700 0.160 0.000 0.947 233 H N -0.205 118.875 119.070 0.017 0.000 2.547 233 H HA 0.119 4.675 4.556 0.000 0.000 0.272 233 H C 1.557 176.806 175.328 -0.131 0.000 0.989 233 H CA -0.171 55.783 56.048 -0.156 0.000 1.214 233 H CB 0.150 29.688 29.762 -0.374 0.000 1.389 233 H HN 0.158 nan 8.280 nan 0.000 0.577 234 G N 0.064 108.896 108.800 0.052 0.000 2.527 234 G HA2 0.306 4.266 3.960 0.000 0.000 0.279 234 G HA3 0.306 4.266 3.960 0.000 0.000 0.279 234 G C 0.556 175.463 174.900 0.012 0.000 1.374 234 G CA 0.158 45.272 45.100 0.024 0.000 1.053 234 G HN 0.567 nan 8.290 nan 0.000 0.539 235 G N -1.827 106.977 108.800 0.007 0.000 2.593 235 G HA2 0.435 4.395 3.960 0.000 0.000 0.237 235 G HA3 0.435 4.395 3.960 0.000 0.000 0.237 235 G C 0.852 175.746 174.900 -0.011 0.000 1.312 235 G CA 0.702 45.802 45.100 0.000 0.000 0.896 235 G HN 2.840 nan 8.290 nan 0.000 0.574 236 G N -1.257 107.535 108.800 -0.013 0.000 3.276 236 G HA2 0.190 4.150 3.960 0.000 0.000 0.679 236 G HA3 0.190 4.150 3.960 0.000 0.000 0.679 236 G C -0.057 174.832 174.900 -0.018 0.000 0.911 236 G CA 0.755 45.843 45.100 -0.019 0.000 0.797 236 G HN 1.188 nan 8.290 nan 0.000 0.503 237 E N 1.503 121.693 120.200 -0.016 0.000 1.999 237 E HA 0.425 4.775 4.350 0.000 0.000 0.296 237 E C 1.065 177.655 176.600 -0.017 0.000 1.187 237 E CA 0.974 57.366 56.400 -0.014 0.000 1.229 237 E CB -0.012 29.681 29.700 -0.011 0.000 1.131 237 E HN 1.960 nan 8.360 nan 0.000 0.478 238 G N 2.708 111.497 108.800 -0.019 0.000 2.604 238 G HA2 -0.094 3.866 3.960 0.000 0.000 0.225 238 G HA3 -0.094 3.866 3.960 0.000 0.000 0.225 238 G C -0.253 174.632 174.900 -0.026 0.000 1.059 238 G CA -0.681 44.406 45.100 -0.021 0.000 1.203 238 G HN 0.376 nan 8.290 nan 0.000 0.630 239 R N -1.559 118.923 120.500 -0.030 0.000 1.602 239 R HA 0.174 4.514 4.340 0.000 0.000 0.389 239 R C 0.019 176.293 176.300 -0.043 0.000 1.286 239 R CA 1.842 57.920 56.100 -0.037 0.000 1.170 239 R CB -1.131 29.148 30.300 -0.034 0.000 3.387 239 R HN 2.288 nan 8.270 nan 0.000 0.484 240 A N 6.029 128.817 122.820 -0.053 0.000 2.435 240 A HA 0.865 5.186 4.320 0.000 0.000 0.304 240 A C -2.490 175.041 177.584 -0.089 0.000 1.064 240 A CA -1.219 50.780 52.037 -0.064 0.000 0.727 240 A CB 1.468 20.432 19.000 -0.060 0.000 1.284 240 A HN 0.511 nan 8.150 nan 0.000 0.415 241 P HA 0.548 nan 4.420 nan 0.000 0.290 241 P C 0.463 177.659 177.300 -0.173 0.000 1.276 241 P CA -0.584 62.445 63.100 -0.118 0.000 0.808 241 P CB 1.107 32.754 31.700 -0.087 0.000 0.966 242 R N 2.505 122.845 120.500 -0.267 0.000 2.690 242 R HA -0.140 4.200 4.340 0.000 0.000 0.207 242 R C 1.564 177.688 176.300 -0.294 0.000 0.819 242 R CA 2.744 58.572 56.100 -0.454 0.000 0.477 242 R CB -1.788 28.266 30.300 -0.410 0.000 0.681 242 R HN 0.880 nan 8.270 nan 0.000 0.305 243 G N -2.409 106.277 108.800 -0.190 0.000 2.507 243 G HA2 -0.095 3.865 3.960 0.000 0.000 0.205 243 G HA3 -0.095 3.865 3.960 0.000 0.000 0.205 243 G C -0.784 174.074 174.900 -0.069 0.000 0.996 243 G CA -0.069 44.967 45.100 -0.108 0.000 0.776 243 G HN 0.477 nan 8.290 nan 0.000 0.532 244 R N -0.362 120.093 120.500 -0.074 0.000 1.924 244 R HA -0.061 4.279 4.340 0.000 0.000 0.385 244 R C -3.277 173.027 176.300 0.006 0.000 1.107 244 R CA 0.790 56.873 56.100 -0.028 0.000 0.712 244 R CB -1.507 28.784 30.300 -0.016 0.000 2.408 244 R HN 0.402 nan 8.270 nan 0.000 0.483 245 P HA 0.456 nan 4.420 nan 0.000 0.349 245 P C -2.820 174.543 177.300 0.104 0.000 1.533 245 P CA -1.495 61.622 63.100 0.029 0.000 1.373 245 P CB 1.652 33.373 31.700 0.035 0.000 2.166 246 P HA 0.108 nan 4.420 nan 0.000 0.254 246 P C -0.890 176.528 177.300 0.196 0.000 1.094 246 P CA 1.399 64.661 63.100 0.270 0.000 0.763 246 P CB -0.282 31.503 31.700 0.142 0.000 0.670 247 A N 2.786 125.671 122.820 0.109 0.000 2.572 247 A HA 0.678 4.998 4.320 0.000 0.000 0.295 247 A C -0.017 177.303 177.584 -0.440 0.000 1.072 247 A CA -0.297 51.649 52.037 -0.151 0.000 0.691 247 A CB 1.271 20.235 19.000 -0.060 0.000 1.291 247 A HN 0.442 nan 8.150 nan 0.000 0.404 248 S N 1.127 116.407 115.700 -0.700 0.000 2.614 248 S HA 0.463 4.933 4.470 0.000 0.000 0.265 248 S C -1.898 172.070 174.600 -1.053 0.000 1.303 248 S CA -0.662 56.939 58.200 -0.998 0.000 1.000 248 S CB 0.585 62.715 63.200 -1.782 0.000 0.935 248 S HN 0.375 nan 8.310 nan 0.000 0.551 249 P HA -0.131 nan 4.420 nan 0.000 0.216 249 P C 0.825 177.474 177.300 -1.086 0.000 1.157 249 P CA 1.466 63.633 63.100 -1.556 0.000 0.880 249 P CB -0.104 30.573 31.700 -1.704 0.000 0.791 250 W N -1.608 119.475 121.300 -0.362 0.000 3.204 250 W HA 0.310 4.970 4.660 0.000 0.000 0.249 250 W C 1.267 177.736 176.519 -0.083 0.000 1.322 250 W CA 0.914 58.172 57.345 -0.147 0.000 1.593 250 W CB -1.292 28.215 29.460 0.079 0.000 1.122 250 W HN 0.206 nan 8.180 nan 0.000 0.710 251 G N -0.333 108.379 108.800 -0.147 0.000 2.213 251 G HA2 -0.223 3.737 3.960 0.000 0.000 0.226 251 G HA3 -0.223 3.737 3.960 0.000 0.000 0.226 251 G C -0.047 174.910 174.900 0.095 0.000 0.992 251 G CA -0.098 45.001 45.100 -0.002 0.000 0.632 251 G HN 0.230 nan 8.290 nan 0.000 0.511 252 W N 1.463 122.822 121.300 0.100 0.000 2.496 252 W HA 0.798 5.458 4.660 0.000 0.000 0.327 252 W C 0.198 176.767 176.519 0.085 0.000 1.086 252 W CA -1.481 55.921 57.345 0.095 0.000 1.222 252 W CB 0.311 29.841 29.460 0.115 0.000 1.304 252 W HN 0.177 nan 8.180 nan 0.000 0.547 253 Q N 1.079 121.086 119.800 0.346 0.000 2.479 253 Q HA 0.045 4.385 4.340 0.000 0.000 0.267 253 Q C 0.698 176.896 176.000 0.330 0.000 1.071 253 Q CA 0.865 56.809 55.803 0.234 0.000 0.935 253 Q CB 0.741 29.592 28.738 0.189 0.000 1.295 253 Q HN 0.600 nan 8.270 nan 0.000 0.476 254 T N -0.667 114.002 114.554 0.190 0.000 3.399 254 T HA 0.140 4.490 4.350 0.000 0.000 0.305 254 T C -0.438 174.352 174.700 0.149 0.000 0.983 254 T CA -0.334 61.894 62.100 0.214 0.000 0.967 254 T CB 0.319 69.246 68.868 0.099 0.000 1.186 254 T HN 0.267 nan 8.240 nan 0.000 0.504 255 K N 1.170 121.645 120.400 0.126 0.000 3.163 255 K HA 0.543 4.863 4.320 0.000 0.000 0.186 255 K C 0.842 177.490 176.600 0.081 0.000 1.111 255 K CA 0.168 56.508 56.287 0.089 0.000 0.918 255 K CB 0.671 33.211 32.500 0.067 0.000 1.059 255 K HN 0.462 nan 8.250 nan 0.000 0.558 256 G N 0.280 109.134 108.800 0.090 0.000 3.465 256 G HA2 -0.182 3.778 3.960 0.000 0.000 0.196 256 G HA3 -0.182 3.778 3.960 0.000 0.000 0.196 256 G C -0.103 174.841 174.900 0.072 0.000 1.170 256 G CA -0.729 44.413 45.100 0.070 0.000 0.887 256 G HN 0.315 nan 8.290 nan 0.000 0.444 257 L N 2.763 124.041 121.223 0.092 0.000 2.706 257 L HA 0.118 4.458 4.340 0.000 0.000 0.282 257 L C 0.899 177.804 176.870 0.058 0.000 1.219 257 L CA 0.405 55.296 54.840 0.084 0.000 0.935 257 L CB 0.244 42.380 42.059 0.129 0.000 1.204 257 L HN 0.272 nan 8.230 nan 0.000 0.491 258 K N 2.780 123.197 120.400 0.030 0.000 2.149 258 K HA 0.116 4.436 4.320 0.000 0.000 0.245 258 K C 0.490 177.077 176.600 -0.021 0.000 1.024 258 K CA -0.162 56.130 56.287 0.008 0.000 0.899 258 K CB 0.990 33.491 32.500 0.003 0.000 1.038 258 K HN 0.588 nan 8.250 nan 0.000 0.496 259 T N -0.066 114.465 114.554 -0.038 0.000 3.046 259 T HA 0.042 4.392 4.350 0.000 0.000 0.270 259 T C -0.438 174.216 174.700 -0.076 0.000 0.920 259 T CA -0.242 61.811 62.100 -0.079 0.000 0.874 259 T CB 0.348 69.141 68.868 -0.125 0.000 1.214 259 T HN 0.590 nan 8.240 nan 0.000 0.536 260 R N 2.621 123.091 120.500 -0.049 0.000 2.490 260 R HA 0.415 4.755 4.340 0.000 0.000 0.280 260 R C 0.196 176.469 176.300 -0.044 0.000 1.077 260 R CA -0.679 55.393 56.100 -0.046 0.000 1.065 260 R CB 0.213 30.496 30.300 -0.029 0.000 1.003 260 R HN 0.137 nan 8.270 nan 0.000 0.470 261 K N 3.344 123.717 120.400 -0.046 0.000 2.451 261 K HA -0.026 4.294 4.320 0.000 0.000 0.280 261 K C -0.001 176.581 176.600 -0.030 0.000 1.020 261 K CA -0.091 56.172 56.287 -0.040 0.000 1.008 261 K CB 0.796 33.273 32.500 -0.038 0.000 0.917 261 K HN 0.694 nan 8.250 nan 0.000 0.478 262 R N 2.698 123.182 120.500 -0.028 0.000 2.115 262 R HA -0.187 4.153 4.340 0.000 0.000 0.239 262 R C 2.201 178.487 176.300 -0.024 0.000 1.133 262 R CA 2.371 58.456 56.100 -0.025 0.000 0.935 262 R CB -0.320 29.967 30.300 -0.022 0.000 0.853 262 R HN 0.673 nan 8.270 nan 0.000 0.433 263 R N 1.180 121.667 120.500 -0.023 0.000 2.200 263 R HA -0.070 4.270 4.340 0.000 0.000 0.234 263 R C 0.629 176.919 176.300 -0.016 0.000 1.127 263 R CA 0.478 56.565 56.100 -0.021 0.000 0.989 263 R CB -0.218 30.071 30.300 -0.018 0.000 0.869 263 R HN 0.116 nan 8.270 nan 0.000 0.459 264 K N 1.650 122.041 120.400 -0.014 0.000 2.477 264 K HA -0.086 4.234 4.320 0.000 0.000 0.275 264 K C -1.860 174.743 176.600 0.007 0.000 1.054 264 K CA -0.777 55.509 56.287 -0.002 0.000 1.135 264 K CB 0.701 33.200 32.500 -0.002 0.000 0.854 264 K HN -0.163 nan 8.250 nan 0.000 0.484 265 P HA -0.255 nan 4.420 nan 0.000 0.217 265 P C 1.133 178.487 177.300 0.091 0.000 1.151 265 P CA 1.751 64.877 63.100 0.042 0.000 0.849 265 P CB 0.086 31.824 31.700 0.063 0.000 0.787 266 S N -1.792 113.984 115.700 0.128 0.000 2.488 266 S HA -0.113 4.357 4.470 0.000 0.000 0.246 266 S C 1.108 175.805 174.600 0.161 0.000 0.992 266 S CA 0.643 58.983 58.200 0.233 0.000 0.963 266 S CB -1.343 61.936 63.200 0.131 0.000 0.754 266 S HN 0.052 nan 8.310 nan 0.000 0.519 267 S N 1.408 117.116 115.700 0.014 0.000 2.580 267 S HA 0.359 4.829 4.470 0.000 0.000 0.261 267 S C 1.062 175.513 174.600 -0.249 0.000 1.366 267 S CA 0.182 58.337 58.200 -0.075 0.000 0.996 267 S CB 0.245 63.398 63.200 -0.079 0.000 0.902 267 S HN 0.730 nan 8.310 nan 0.000 0.566 268 R N -1.146 119.189 120.500 -0.274 0.000 1.187 268 R HA -0.193 4.147 4.340 0.000 0.000 0.020 268 R C 1.261 177.297 176.300 -0.440 0.000 0.960 268 R CA 1.625 57.453 56.100 -0.452 0.000 1.987 268 R CB -1.722 28.105 30.300 -0.788 0.000 0.137 268 R HN 0.541 nan 8.270 nan 0.000 0.732 269 F N 2.409 122.278 119.950 -0.134 0.000 2.449 269 F HA 0.035 4.562 4.527 0.000 0.000 0.299 269 F C 1.454 177.181 175.800 -0.121 0.000 1.092 269 F CA 0.813 58.705 58.000 -0.180 0.000 1.446 269 F CB -0.573 38.303 39.000 -0.206 0.000 1.084 269 F HN 0.154 nan 8.300 nan 0.000 0.567 270 I N -0.716 119.866 120.570 0.019 0.000 2.934 270 I HA 0.433 4.603 4.170 0.000 0.000 0.315 270 I C 0.093 176.199 176.117 -0.019 0.000 0.997 270 I CA -1.701 59.604 61.300 0.008 0.000 1.184 270 I CB 0.870 38.874 38.000 0.006 0.000 1.400 270 I HN 0.108 nan 8.210 nan 0.000 0.549 271 I N 0.093 120.656 120.570 -0.011 0.000 2.523 271 I HA 0.697 4.867 4.170 0.000 0.000 0.254 271 I C -0.759 175.354 176.117 -0.008 0.000 1.705 271 I CA -0.355 60.936 61.300 -0.015 0.000 0.914 271 I CB -0.232 37.757 38.000 -0.019 0.000 1.615 271 I HN 1.067 nan 8.210 nan 0.000 0.458 272 A N 1.365 124.181 122.820 -0.005 0.000 2.588 272 A HA 0.935 5.255 4.320 0.000 0.000 0.305 272 A C -0.505 177.080 177.584 0.001 0.000 0.991 272 A CA 0.099 52.135 52.037 -0.002 0.000 0.784 272 A CB 1.096 20.096 19.000 0.001 0.000 1.189 272 A HN 1.842 nan 8.150 nan 0.000 0.390 273 R N 0.000 120.501 120.500 0.002 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535