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 3q45_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.199 0.000 1.302 2 I N 3.655 124.189 120.570 -0.060 0.000 2.692 2 I HA 0.265 4.441 4.170 0.010 0.000 0.284 2 I C 0.403 176.507 176.117 -0.021 0.000 1.159 2 I CA -0.137 61.141 61.300 -0.037 0.000 1.423 2 I CB 0.472 38.458 38.000 -0.023 0.000 1.380 2 I HN 0.773 nan 8.210 nan 0.000 0.580 3 I N 5.515 126.078 120.570 -0.011 0.000 2.352 3 I HA 0.068 4.244 4.170 0.010 0.000 0.290 3 I C 1.412 177.542 176.117 0.023 0.000 1.036 3 I CA -0.066 61.242 61.300 0.013 0.000 1.336 3 I CB 1.247 39.259 38.000 0.020 0.000 1.407 3 I HN 0.730 nan 8.210 nan 0.000 0.497 4 T N 1.813 116.393 114.554 0.042 0.000 3.046 4 T HA 0.103 4.459 4.350 0.010 0.000 0.242 4 T C 0.393 175.108 174.700 0.025 0.000 1.018 4 T CA 0.024 62.141 62.100 0.028 0.000 1.131 4 T CB 0.252 69.135 68.868 0.026 0.000 0.904 4 T HN 0.702 nan 8.240 nan 0.000 0.459 5 Q N -0.081 119.755 119.800 0.060 0.000 2.472 5 Q HA 0.677 5.023 4.340 0.010 0.000 0.281 5 Q C -1.883 174.194 176.000 0.129 0.000 0.997 5 Q CA -1.258 54.574 55.803 0.048 0.000 0.828 5 Q CB 2.400 31.114 28.738 -0.039 0.000 1.443 5 Q HN 0.223 nan 8.270 nan 0.000 0.390 6 V N 0.098 120.066 119.914 0.091 0.000 2.656 6 V HA 0.633 4.759 4.120 0.010 0.000 0.307 6 V C -1.402 174.704 176.094 0.019 0.000 1.051 6 V CA -0.237 62.118 62.300 0.091 0.000 0.893 6 V CB 2.009 33.902 31.823 0.117 0.000 0.999 6 V HN 0.939 nan 8.190 nan 0.000 0.426 7 E N 4.801 125.003 120.200 0.004 0.000 2.191 7 E HA 0.660 5.016 4.350 0.010 0.000 0.274 7 E C -1.316 175.147 176.600 -0.228 0.000 0.948 7 E CA -0.585 55.728 56.400 -0.144 0.000 0.802 7 E CB 2.233 31.865 29.700 -0.113 0.000 1.137 7 E HN 0.711 nan 8.360 nan 0.000 0.397 8 L N 3.165 124.160 121.223 -0.380 0.000 2.346 8 L HA 0.489 4.835 4.340 0.010 0.000 0.276 8 L C -1.209 175.523 176.870 -0.230 0.000 1.006 8 L CA -0.686 53.986 54.840 -0.281 0.000 0.817 8 L CB 0.851 42.646 42.059 -0.439 0.000 1.272 8 L HN 0.524 nan 8.230 nan 0.000 0.421 9 Y N 1.026 121.423 120.300 0.161 0.000 2.462 9 Y HA 0.438 4.994 4.550 0.010 0.000 0.346 9 Y C -0.280 175.717 175.900 0.162 0.000 0.976 9 Y CA -1.059 57.145 58.100 0.173 0.000 1.044 9 Y CB 1.780 40.229 38.460 -0.018 0.000 1.230 9 Y HN 0.337 nan 8.280 nan 0.000 0.455 10 K N 1.598 122.079 120.400 0.135 0.000 2.285 10 K HA 0.328 4.655 4.320 0.010 0.000 0.286 10 K C -0.266 176.321 176.600 -0.022 0.000 1.072 10 K CA -0.361 55.905 56.287 -0.035 0.000 0.913 10 K CB 1.158 33.477 32.500 -0.302 0.000 1.067 10 K HN 0.517 nan 8.250 nan 0.000 0.479 11 S N 5.069 120.780 115.700 0.018 0.000 2.328 11 S HA 0.308 4.784 4.470 0.010 0.000 0.204 11 S C -2.562 172.064 174.600 0.043 0.000 1.475 11 S CA -1.543 56.683 58.200 0.043 0.000 1.148 11 S CB 0.342 63.597 63.200 0.093 0.000 1.077 11 S HN 0.333 nan 8.310 nan 0.000 0.479 12 P HA 0.316 nan 4.420 nan 0.000 0.298 12 P C -0.613 176.680 177.300 -0.012 0.000 1.365 12 P CA -0.496 62.579 63.100 -0.042 0.000 0.835 12 P CB 1.429 33.051 31.700 -0.130 0.000 0.948 13 V N 3.903 123.780 119.914 -0.062 0.000 2.555 13 V HA 0.464 4.591 4.120 0.010 0.000 0.302 13 V C -0.118 175.911 176.094 -0.108 0.000 1.038 13 V CA -1.082 61.148 62.300 -0.117 0.000 0.887 13 V CB 1.742 33.389 31.823 -0.292 0.000 0.991 13 V HN 0.412 nan 8.190 nan 0.000 0.434 14 K N 5.400 125.808 120.400 0.013 0.000 2.270 14 K HA 0.504 4.830 4.320 0.010 0.000 0.276 14 K C -0.743 175.746 176.600 -0.185 0.000 1.023 14 K CA -0.542 55.683 56.287 -0.103 0.000 0.955 14 K CB 0.837 33.298 32.500 -0.064 0.000 0.975 14 K HN 0.821 nan 8.250 nan 0.000 0.471 15 L N 4.545 125.643 121.223 -0.208 0.000 2.375 15 L HA 0.200 4.546 4.340 0.010 0.000 0.271 15 L C 1.336 178.184 176.870 -0.037 0.000 1.107 15 L CA -0.532 54.260 54.840 -0.081 0.000 0.806 15 L CB 1.232 43.273 42.059 -0.030 0.000 1.146 15 L HN 0.769 nan 8.230 nan 0.000 0.447 16 K N 0.742 121.158 120.400 0.026 0.000 1.978 16 K HA -0.076 4.251 4.320 0.010 0.000 0.214 16 K C 0.135 176.753 176.600 0.030 0.000 1.049 16 K CA 1.166 57.473 56.287 0.033 0.000 0.939 16 K CB 0.049 32.586 32.500 0.061 0.000 0.721 16 K HN 0.486 nan 8.250 nan 0.000 0.441 17 E N 0.982 121.219 120.200 0.061 0.000 2.214 17 E HA 0.247 4.603 4.350 0.010 0.000 0.274 17 E C -2.447 174.202 176.600 0.082 0.000 0.977 17 E CA -2.561 53.879 56.400 0.066 0.000 0.827 17 E CB 1.019 30.773 29.700 0.091 0.000 1.130 17 E HN 0.066 nan 8.360 nan 0.000 0.394 18 P HA 0.031 nan 4.420 nan 0.000 0.266 18 P C -0.526 176.876 177.300 0.170 0.000 1.195 18 P CA -0.003 63.149 63.100 0.087 0.000 0.768 18 P CB 0.230 31.957 31.700 0.045 0.000 0.838 19 F N 3.732 123.705 119.950 0.038 0.000 2.405 19 F HA 0.368 4.901 4.527 0.010 0.000 0.355 19 F C 0.148 175.992 175.800 0.074 0.000 1.121 19 F CA -0.503 57.534 58.000 0.062 0.000 1.112 19 F CB 1.047 40.102 39.000 0.092 0.000 1.126 19 F HN 0.118 nan 8.300 nan 0.000 0.481 20 K N 8.599 128.724 120.400 -0.459 0.000 2.413 20 K HA 0.561 4.887 4.320 0.010 0.000 0.257 20 K C -0.896 175.442 176.600 -0.438 0.000 0.946 20 K CA -0.654 55.442 56.287 -0.318 0.000 0.823 20 K CB 2.038 34.449 32.500 -0.148 0.000 1.109 20 K HN 0.701 nan 8.250 nan 0.000 0.427 21 I N -1.785 118.616 120.570 -0.282 0.000 3.108 21 I HA 0.363 4.539 4.170 0.010 0.000 0.312 21 I C 1.339 177.397 176.117 -0.099 0.000 1.095 21 I CA -0.860 60.314 61.300 -0.210 0.000 1.000 21 I CB 2.060 39.959 38.000 -0.169 0.000 1.229 21 I HN 0.542 nan 8.210 nan 0.000 0.454 22 S N 1.779 117.417 115.700 -0.103 0.000 2.440 22 S HA -0.104 4.372 4.470 0.010 0.000 0.238 22 S C 1.453 176.037 174.600 -0.028 0.000 1.010 22 S CA 1.086 59.238 58.200 -0.080 0.000 0.972 22 S CB -0.620 62.499 63.200 -0.136 0.000 0.774 22 S HN 0.720 nan 8.310 nan 0.000 0.501 23 L N 0.587 121.817 121.223 0.012 0.000 2.375 23 L HA 0.380 4.727 4.340 0.010 0.000 0.215 23 L C 1.391 178.308 176.870 0.078 0.000 1.108 23 L CA 0.460 55.342 54.840 0.070 0.000 0.830 23 L CB -0.103 42.049 42.059 0.154 0.000 0.959 23 L HN 0.654 nan 8.230 nan 0.000 0.457 24 G N -0.627 108.213 108.800 0.067 0.000 2.324 24 G HA2 0.291 4.257 3.960 0.010 0.000 0.293 24 G HA3 0.291 4.257 3.960 0.010 0.000 0.293 24 G C -1.756 173.166 174.900 0.038 0.000 1.297 24 G CA -0.762 44.365 45.100 0.046 0.000 0.853 24 G HN -0.143 nan 8.290 nan 0.000 0.535 25 I N 0.130 120.717 120.570 0.029 0.000 2.509 25 I HA 0.572 4.748 4.170 0.010 0.000 0.293 25 I C -0.721 175.434 176.117 0.064 0.000 1.020 25 I CA -0.791 60.531 61.300 0.036 0.000 1.088 25 I CB 2.020 40.031 38.000 0.018 0.000 1.267 25 I HN 0.281 nan 8.210 nan 0.000 0.430 26 L N 4.552 125.855 121.223 0.132 0.000 2.365 26 L HA 0.464 4.810 4.340 0.010 0.000 0.273 26 L C 0.914 177.847 176.870 0.105 0.000 1.000 26 L CA -0.237 54.687 54.840 0.140 0.000 0.819 26 L CB 2.066 44.277 42.059 0.252 0.000 1.284 26 L HN 0.711 nan 8.230 nan 0.000 0.418 27 T N -3.373 111.200 114.554 0.032 0.000 3.015 27 T HA 0.256 4.612 4.350 0.010 0.000 0.250 27 T C 0.603 175.094 174.700 -0.348 0.000 1.057 27 T CA 0.288 62.310 62.100 -0.129 0.000 1.066 27 T CB 0.028 68.802 68.868 -0.156 0.000 0.959 27 T HN 0.397 nan 8.240 nan 0.000 0.488 28 H N 0.309 119.376 119.070 -0.005 0.000 2.821 28 H HA 0.683 5.246 4.556 0.010 0.000 0.373 28 H C -1.066 174.230 175.328 -0.053 0.000 1.165 28 H CA -0.919 55.094 56.048 -0.058 0.000 1.154 28 H CB 2.106 31.831 29.762 -0.061 0.000 1.765 28 H HN 0.293 nan 8.280 nan 0.000 0.549 29 A N 2.592 125.407 122.820 -0.010 0.000 2.366 29 A HA 0.168 4.495 4.320 0.010 0.000 0.322 29 A C -0.050 177.546 177.584 0.019 0.000 1.397 29 A CA -0.732 51.306 52.037 0.001 0.000 0.984 29 A CB -0.429 18.496 19.000 -0.125 0.000 1.149 29 A HN 0.550 nan 8.150 nan 0.000 0.540 30 N N 3.397 122.128 118.700 0.051 0.000 2.868 30 N HA 0.099 4.845 4.740 0.010 0.000 0.252 30 N C -0.714 174.822 175.510 0.044 0.000 1.130 30 N CA -0.058 53.003 53.050 0.018 0.000 1.026 30 N CB 0.526 39.002 38.487 -0.017 0.000 1.335 30 N HN 0.575 nan 8.380 nan 0.000 0.516 31 N N 0.049 118.792 118.700 0.071 0.000 2.458 31 N HA 0.373 5.119 4.740 0.010 0.000 0.271 31 N C -0.188 175.376 175.510 0.090 0.000 1.210 31 N CA -0.370 52.741 53.050 0.101 0.000 0.978 31 N CB 1.410 39.995 38.487 0.163 0.000 1.206 31 N HN -0.035 nan 8.380 nan 0.000 0.536 32 V N 1.305 121.280 119.914 0.102 0.000 2.487 32 V HA 0.458 4.584 4.120 0.010 0.000 0.298 32 V C 0.003 176.170 176.094 0.122 0.000 1.028 32 V CA -0.673 61.706 62.300 0.131 0.000 0.860 32 V CB 1.375 33.280 31.823 0.137 0.000 0.991 32 V HN 0.460 nan 8.190 nan 0.000 0.427 33 I N 4.605 125.265 120.570 0.150 0.000 2.437 33 I HA 0.574 4.751 4.170 0.010 0.000 0.298 33 I C -0.664 175.546 176.117 0.155 0.000 0.984 33 I CA -0.815 60.569 61.300 0.140 0.000 1.214 33 I CB 2.027 40.023 38.000 -0.007 0.000 1.365 33 I HN 0.246 nan 8.210 nan 0.000 0.469 34 V N 6.443 126.389 119.914 0.053 0.000 2.588 34 V HA 0.499 4.625 4.120 0.010 0.000 0.304 34 V C -0.260 175.771 176.094 -0.105 0.000 1.042 34 V CA -0.706 61.503 62.300 -0.150 0.000 0.877 34 V CB 2.084 33.576 31.823 -0.552 0.000 0.996 34 V HN 0.654 nan 8.190 nan 0.000 0.425 35 R N 4.664 125.093 120.500 -0.117 0.000 2.476 35 R HA 0.628 4.974 4.340 0.010 0.000 0.305 35 R C -1.287 174.870 176.300 -0.239 0.000 0.965 35 R CA -0.566 55.373 56.100 -0.268 0.000 0.867 35 R CB 2.251 32.423 30.300 -0.212 0.000 1.176 35 R HN 0.603 nan 8.270 nan 0.000 0.447 36 I N 3.136 123.532 120.570 -0.289 0.000 2.359 36 I HA 0.279 4.455 4.170 0.010 0.000 0.294 36 I C -0.240 175.724 176.117 -0.255 0.000 0.987 36 I CA -0.755 60.450 61.300 -0.159 0.000 1.225 36 I CB 1.305 39.258 38.000 -0.078 0.000 1.366 36 I HN 0.430 nan 8.210 nan 0.000 0.466 37 H N 2.620 121.665 119.070 -0.041 0.000 2.457 37 H HA 0.427 4.989 4.556 0.011 0.000 0.335 37 H C 0.032 175.358 175.328 -0.003 0.000 1.115 37 H CA -0.407 55.629 56.048 -0.020 0.000 1.219 37 H CB 1.622 31.375 29.762 -0.015 0.000 1.471 37 H HN 0.594 nan 8.280 nan 0.000 0.491 38 T N -0.859 113.767 114.554 0.119 0.000 2.952 38 T HA 0.533 4.890 4.350 0.010 0.000 0.286 38 T C 1.442 176.190 174.700 0.080 0.000 1.024 38 T CA -0.422 61.719 62.100 0.069 0.000 1.029 38 T CB 1.688 70.567 68.868 0.019 0.000 1.094 38 T HN 0.611 nan 8.240 nan 0.000 0.515 39 A N 1.459 124.303 122.820 0.040 0.000 1.908 39 A HA -0.064 4.262 4.320 0.010 0.000 0.218 39 A C 2.418 180.035 177.584 0.055 0.000 1.181 39 A CA 2.102 54.161 52.037 0.036 0.000 0.627 39 A CB -1.496 17.512 19.000 0.013 0.000 0.818 39 A HN 1.256 nan 8.150 nan 0.000 0.445 40 S N -1.548 114.187 115.700 0.058 0.000 2.595 40 S HA 0.312 4.788 4.470 0.010 0.000 0.235 40 S C 1.412 176.135 174.600 0.206 0.000 0.974 40 S CA 1.077 59.340 58.200 0.105 0.000 0.942 40 S CB -0.663 62.568 63.200 0.052 0.000 0.766 40 S HN 2.003 nan 8.310 nan 0.000 0.536 41 G N 0.746 109.653 108.800 0.177 0.000 2.143 41 G HA2 -0.231 3.735 3.960 0.010 0.000 0.249 41 G HA3 -0.231 3.735 3.960 0.010 0.000 0.249 41 G C -0.057 174.944 174.900 0.169 0.000 0.981 41 G CA 0.133 45.333 45.100 0.166 0.000 0.665 41 G HN 0.712 nan 8.290 nan 0.000 0.528 42 H N -0.662 118.422 119.070 0.023 0.000 2.562 42 H HA 0.552 5.114 4.556 0.010 0.000 0.352 42 H C 0.265 175.549 175.328 -0.073 0.000 1.125 42 H CA 0.165 56.206 56.048 -0.010 0.000 1.379 42 H CB 1.241 30.995 29.762 -0.012 0.000 1.464 42 H HN 0.184 nan 8.280 nan 0.000 0.563 43 I N 1.430 121.977 120.570 -0.038 0.000 2.466 43 I HA 0.255 4.431 4.170 0.010 0.000 0.289 43 I C 0.357 176.355 176.117 -0.198 0.000 1.026 43 I CA -0.575 60.575 61.300 -0.250 0.000 1.078 43 I CB 2.131 39.910 38.000 -0.367 0.000 1.249 43 I HN 0.565 nan 8.210 nan 0.000 0.429 44 G N 5.102 113.750 108.800 -0.253 0.000 2.379 44 G HA2 0.601 4.567 3.960 0.010 0.000 0.327 44 G HA3 0.601 4.567 3.960 0.010 0.000 0.327 44 G C -1.543 173.205 174.900 -0.254 0.000 1.145 44 G CA -0.244 44.769 45.100 -0.146 0.000 0.905 44 G HN 0.387 nan 8.290 nan 0.000 0.466 45 Y N 0.371 120.652 120.300 -0.033 0.000 2.387 45 Y HA 0.630 5.186 4.550 0.010 0.000 0.336 45 Y C 0.843 176.745 175.900 0.003 0.000 1.067 45 Y CA -0.151 57.952 58.100 0.005 0.000 1.114 45 Y CB 2.662 41.140 38.460 0.031 0.000 1.208 45 Y HN 0.731 nan 8.280 nan 0.000 0.458 46 G N 1.857 110.749 108.800 0.154 0.000 2.667 46 G HA2 0.559 4.526 3.960 0.010 0.000 0.298 46 G HA3 0.559 4.526 3.960 0.010 0.000 0.298 46 G C -1.992 172.982 174.900 0.124 0.000 1.377 46 G CA -0.701 44.451 45.100 0.086 0.000 0.964 46 G HN 0.529 nan 8.290 nan 0.000 0.493 47 E N -0.797 119.473 120.200 0.117 0.000 2.369 47 E HA 0.679 5.035 4.350 0.010 0.000 0.270 47 E C -0.751 175.893 176.600 0.075 0.000 0.909 47 E CA -0.895 55.589 56.400 0.140 0.000 0.775 47 E CB 2.471 32.304 29.700 0.222 0.000 1.270 47 E HN 0.896 nan 8.360 nan 0.000 0.445 48 C N 0.522 119.865 119.300 0.071 0.000 3.173 48 C HA 0.785 5.251 4.460 0.010 0.000 0.310 48 C C -0.701 174.314 174.990 0.041 0.000 1.306 48 C CA -0.710 58.323 59.018 0.026 0.000 1.426 48 C CB 1.177 28.906 27.740 -0.018 0.000 1.800 48 C HN 0.517 nan 8.230 nan 0.000 0.470 49 S N 2.652 118.364 115.700 0.019 0.000 2.112 49 S HA 0.563 5.039 4.470 0.010 0.000 0.151 49 S C -2.722 171.885 174.600 0.012 0.000 1.723 49 S CA -0.600 57.655 58.200 0.093 0.000 1.263 49 S CB -0.205 63.137 63.200 0.237 0.000 1.194 49 S HN 0.757 nan 8.310 nan 0.000 0.419 50 P HA 0.061 nan 4.420 nan 0.000 0.263 50 P C -1.069 176.295 177.300 0.107 0.000 1.175 50 P CA 0.319 63.354 63.100 -0.108 0.000 0.761 50 P CB 0.018 31.679 31.700 -0.065 0.000 0.794 51 F N 3.734 123.754 119.950 0.117 0.000 2.513 51 F HA 0.323 4.856 4.527 0.011 0.000 0.358 51 F C 1.231 177.061 175.800 0.050 0.000 1.118 51 F CA -0.568 57.468 58.000 0.061 0.000 1.037 51 F CB 0.854 39.794 39.000 -0.100 0.000 1.276 51 F HN 0.245 nan 8.300 nan 0.000 0.446 52 M N 1.456 121.007 119.600 -0.081 0.000 2.082 52 M HA -0.188 4.299 4.480 0.010 0.000 0.258 52 M C 2.017 178.364 176.300 0.078 0.000 1.069 52 M CA 2.499 57.797 55.300 -0.004 0.000 1.102 52 M CB -0.377 32.182 32.600 -0.067 0.000 1.336 52 M HN 0.686 nan 8.290 nan 0.000 0.404 53 T N -2.187 112.438 114.554 0.119 0.000 3.160 53 T HA 0.136 4.492 4.350 0.010 0.000 0.257 53 T C 1.350 176.180 174.700 0.216 0.000 1.147 53 T CA 0.470 62.676 62.100 0.176 0.000 1.064 53 T CB -0.251 68.730 68.868 0.188 0.000 0.949 53 T HN 0.387 nan 8.240 nan 0.000 0.526 54 I N -0.865 119.855 120.570 0.250 0.000 3.739 54 I HA 0.199 4.375 4.170 0.010 0.000 0.272 54 I C 2.154 178.251 176.117 -0.033 0.000 1.167 54 I CA -0.075 61.273 61.300 0.080 0.000 1.386 54 I CB 0.010 38.024 38.000 0.024 0.000 1.490 54 I HN 0.142 nan 8.210 nan 0.000 0.452 55 H N 1.288 120.376 119.070 0.029 0.000 2.428 55 H HA 0.085 4.647 4.556 0.010 0.000 0.296 55 H C 1.486 176.814 175.328 0.001 0.000 1.062 55 H CA 1.150 57.177 56.048 -0.036 0.000 1.350 55 H CB -0.010 29.681 29.762 -0.119 0.000 1.403 55 H HN 0.489 nan 8.280 nan 0.000 0.533 56 G N 0.531 109.414 108.800 0.139 0.000 2.198 56 G HA2 -0.294 3.672 3.960 0.010 0.000 0.260 56 G HA3 -0.294 3.672 3.960 0.010 0.000 0.260 56 G C -0.299 174.646 174.900 0.074 0.000 1.025 56 G CA 0.496 45.650 45.100 0.090 0.000 0.769 56 G HN 0.500 nan 8.290 nan 0.000 0.507 57 E N -0.574 119.674 120.200 0.080 0.000 2.336 57 E HA 0.720 5.076 4.350 0.010 0.000 0.267 57 E C 0.025 176.632 176.600 0.011 0.000 0.906 57 E CA -0.320 56.097 56.400 0.027 0.000 0.781 57 E CB 2.011 31.698 29.700 -0.022 0.000 1.261 57 E HN 0.492 nan 8.360 nan 0.000 0.436 58 S N 0.445 116.143 115.700 -0.004 0.000 2.709 58 S HA 0.325 4.801 4.470 0.010 0.000 0.302 58 S C 0.739 175.335 174.600 -0.008 0.000 1.127 58 S CA -0.816 57.376 58.200 -0.014 0.000 0.905 58 S CB 1.331 64.520 63.200 -0.017 0.000 1.151 58 S HN 0.745 nan 8.310 nan 0.000 0.510 59 M N 0.735 120.328 119.600 -0.012 0.000 2.149 59 M HA -0.146 4.340 4.480 0.010 0.000 0.261 59 M C 0.813 177.127 176.300 0.023 0.000 1.064 59 M CA 2.032 57.334 55.300 0.004 0.000 1.102 59 M CB -0.580 32.005 32.600 -0.024 0.000 1.369 59 M HN 0.756 nan 8.290 nan 0.000 0.408 60 D N -0.077 120.319 120.400 -0.007 0.000 2.097 60 D HA -0.151 4.495 4.640 0.010 0.000 0.195 60 D C 2.043 178.374 176.300 0.053 0.000 0.989 60 D CA 2.307 56.311 54.000 0.007 0.000 0.827 60 D CB -0.648 40.139 40.800 -0.021 0.000 0.966 60 D HN 0.546 nan 8.370 nan 0.000 0.456 61 T N -0.793 113.778 114.554 0.028 0.000 2.857 61 T HA 0.041 4.398 4.350 0.010 0.000 0.266 61 T C 2.137 176.841 174.700 0.007 0.000 1.048 61 T CA 1.391 63.501 62.100 0.017 0.000 1.139 61 T CB -0.323 68.553 68.868 0.015 0.000 0.874 61 T HN 0.082 nan 8.240 nan 0.000 0.455 62 A N 1.003 123.839 122.820 0.027 0.000 1.908 62 A HA 0.047 4.373 4.320 0.010 0.000 0.218 62 A C 2.052 179.664 177.584 0.047 0.000 1.181 62 A CA 1.510 53.564 52.037 0.029 0.000 0.627 62 A CB -1.268 17.753 19.000 0.035 0.000 0.818 62 A HN 0.516 nan 8.150 nan 0.000 0.445 63 F N 0.781 120.693 119.950 -0.063 0.000 2.216 63 F HA -0.141 4.393 4.527 0.010 0.000 0.300 63 F C 1.993 177.719 175.800 -0.123 0.000 1.085 63 F CA 1.499 59.457 58.000 -0.070 0.000 1.326 63 F CB 0.012 38.972 39.000 -0.066 0.000 1.027 63 F HN 0.185 nan 8.300 nan 0.000 0.497 64 I N -1.330 119.198 120.570 -0.070 0.000 2.235 64 I HA -0.177 3.999 4.170 0.010 0.000 0.241 64 I C 2.291 178.013 176.117 -0.659 0.000 1.085 64 I CA 0.926 62.045 61.300 -0.301 0.000 1.378 64 I CB -1.272 36.604 38.000 -0.208 0.000 1.076 64 I HN -0.104 nan 8.210 nan 0.000 0.415 65 V N 1.958 121.564 119.914 -0.512 0.000 2.392 65 V HA -0.208 3.918 4.120 0.010 0.000 0.249 65 V C 2.780 178.665 176.094 -0.348 0.000 1.059 65 V CA 2.140 64.124 62.300 -0.526 0.000 1.051 65 V CB -1.566 30.177 31.823 -0.133 0.000 0.658 65 V HN 0.574 nan 8.190 nan 0.000 0.455 66 G N -0.870 107.817 108.800 -0.188 0.000 2.475 66 G HA2 -0.307 3.659 3.960 0.010 0.000 0.220 66 G HA3 -0.307 3.659 3.960 0.010 0.000 0.220 66 G C 1.487 176.348 174.900 -0.066 0.000 1.125 66 G CA 1.013 46.123 45.100 0.016 0.000 0.755 66 G HN 0.583 nan 8.290 nan 0.000 0.565 67 Q N -0.816 118.836 119.800 -0.247 0.000 2.049 67 Q HA -0.087 4.259 4.340 0.010 0.000 0.198 67 Q C 2.380 178.350 176.000 -0.049 0.000 0.971 67 Q CA 1.141 56.837 55.803 -0.179 0.000 0.833 67 Q CB -0.282 28.310 28.738 -0.243 0.000 0.896 67 Q HN 0.556 nan 8.270 nan 0.000 0.434 68 Y N 1.063 121.304 120.300 -0.098 0.000 2.102 68 Y HA -0.265 4.291 4.550 0.010 0.000 0.280 68 Y C 2.092 177.898 175.900 -0.157 0.000 1.178 68 Y CA 0.846 58.884 58.100 -0.102 0.000 1.146 68 Y CB -0.945 37.463 38.460 -0.087 0.000 0.968 68 Y HN 0.103 nan 8.280 nan 0.000 0.504 69 L N -0.899 120.260 121.223 -0.106 0.000 2.005 69 L HA -0.176 4.170 4.340 0.010 0.000 0.207 69 L C 2.740 179.396 176.870 -0.358 0.000 1.072 69 L CA 1.100 55.718 54.840 -0.371 0.000 0.744 69 L CB -1.043 40.520 42.059 -0.826 0.000 0.895 69 L HN 0.191 nan 8.230 nan 0.000 0.433 70 A N 0.354 123.030 122.820 -0.242 0.000 1.892 70 A HA -0.316 4.010 4.320 0.010 0.000 0.218 70 A C 2.297 179.874 177.584 -0.011 0.000 1.188 70 A CA 2.339 54.386 52.037 0.015 0.000 0.631 70 A CB -0.565 18.523 19.000 0.146 0.000 0.822 70 A HN 0.261 nan 8.150 nan 0.000 0.447 71 K N -0.788 119.601 120.400 -0.018 0.000 2.034 71 K HA -0.167 4.159 4.320 0.010 0.000 0.214 71 K C 1.931 178.516 176.600 -0.024 0.000 1.051 71 K CA 1.987 58.268 56.287 -0.009 0.000 0.931 71 K CB -0.809 31.696 32.500 0.008 0.000 0.715 71 K HN 0.415 nan 8.250 nan 0.000 0.446 72 G N -0.144 108.628 108.800 -0.046 0.000 2.471 72 G HA2 -0.167 3.799 3.960 0.010 0.000 0.219 72 G HA3 -0.167 3.799 3.960 0.010 0.000 0.219 72 G C 1.368 176.240 174.900 -0.047 0.000 1.125 72 G CA 0.646 45.716 45.100 -0.050 0.000 0.775 72 G HN 0.244 nan 8.290 nan 0.000 0.548 73 L N 0.639 121.832 121.223 -0.050 0.000 2.270 73 L HA 0.171 4.517 4.340 0.010 0.000 0.210 73 L C 0.659 177.528 176.870 -0.001 0.000 1.104 73 L CA -0.270 54.556 54.840 -0.024 0.000 0.804 73 L CB -0.158 41.901 42.059 0.000 0.000 0.937 73 L HN 0.057 nan 8.230 nan 0.000 0.450 74 I N 1.401 121.973 120.570 0.004 0.000 2.742 74 I HA -0.039 4.137 4.170 0.010 0.000 0.287 74 I C 1.435 177.550 176.117 -0.004 0.000 1.186 74 I CA 1.324 62.628 61.300 0.007 0.000 1.417 74 I CB -0.434 37.569 38.000 0.005 0.000 1.377 74 I HN 0.419 nan 8.210 nan 0.000 0.556 75 G N 4.429 113.227 108.800 -0.003 0.000 2.194 75 G HA2 -0.227 3.740 3.960 0.010 0.000 0.236 75 G HA3 -0.227 3.740 3.960 0.010 0.000 0.236 75 G C 0.377 175.267 174.900 -0.016 0.000 0.987 75 G CA 0.227 45.321 45.100 -0.010 0.000 0.635 75 G HN 0.835 nan 8.290 nan 0.000 0.520 76 T N -1.383 113.161 114.554 -0.017 0.000 2.881 76 T HA 0.665 5.021 4.350 0.010 0.000 0.278 76 T C 0.472 175.152 174.700 -0.035 0.000 0.982 76 T CA 0.521 62.606 62.100 -0.025 0.000 0.989 76 T CB 1.885 70.739 68.868 -0.024 0.000 1.058 76 T HN 1.015 nan 8.240 nan 0.000 0.529 77 S N -0.109 115.563 115.700 -0.047 0.000 2.465 77 S HA 0.175 4.651 4.470 0.010 0.000 0.279 77 S C 1.552 176.105 174.600 -0.079 0.000 1.201 77 S CA -0.734 57.424 58.200 -0.070 0.000 1.053 77 S CB -0.785 62.368 63.200 -0.078 0.000 0.953 77 S HN 0.971 nan 8.310 nan 0.000 0.488 78 C N 5.384 124.628 119.300 -0.093 0.000 2.485 78 C HA 0.208 4.674 4.460 0.010 0.000 0.283 78 C C 1.722 176.631 174.990 -0.135 0.000 1.478 78 C CA -0.166 58.795 59.018 -0.095 0.000 1.741 78 C CB -1.963 25.723 27.740 -0.091 0.000 1.675 78 C HN 0.856 nan 8.230 nan 0.000 0.573 79 L N 0.260 121.393 121.223 -0.151 0.000 2.416 79 L HA 0.144 4.490 4.340 0.010 0.000 0.216 79 L C 0.718 177.523 176.870 -0.109 0.000 1.098 79 L CA 0.576 55.322 54.840 -0.157 0.000 0.840 79 L CB -0.405 41.532 42.059 -0.202 0.000 0.981 79 L HN 0.179 nan 8.230 nan 0.000 0.462 80 D N 1.352 121.698 120.400 -0.089 0.000 2.767 80 D HA 0.076 4.722 4.640 0.010 0.000 0.231 80 D C 1.586 177.845 176.300 -0.069 0.000 1.105 80 D CA 0.249 54.210 54.000 -0.064 0.000 1.024 80 D CB 0.181 40.951 40.800 -0.049 0.000 1.123 80 D HN 0.255 nan 8.370 nan 0.000 0.470 81 I N -0.222 120.286 120.570 -0.104 0.000 2.151 81 I HA -0.301 3.875 4.170 0.010 0.000 0.243 81 I C 2.246 178.333 176.117 -0.049 0.000 1.080 81 I CA 0.902 62.125 61.300 -0.127 0.000 1.339 81 I CB -0.165 37.652 38.000 -0.305 0.000 1.039 81 I HN 0.109 nan 8.210 nan 0.000 0.409 82 V N 0.359 120.256 119.914 -0.027 0.000 2.295 82 V HA -0.309 3.817 4.120 0.010 0.000 0.246 82 V C 2.706 178.801 176.094 0.002 0.000 1.049 82 V CA 2.265 64.568 62.300 0.005 0.000 1.024 82 V CB -0.663 31.167 31.823 0.012 0.000 0.648 82 V HN 0.520 nan 8.190 nan 0.000 0.447 83 S N 0.641 116.335 115.700 -0.010 0.000 2.374 83 S HA -0.275 4.201 4.470 0.010 0.000 0.227 83 S C 1.886 176.479 174.600 -0.012 0.000 1.037 83 S CA 2.222 60.415 58.200 -0.010 0.000 1.024 83 S CB -0.503 62.686 63.200 -0.018 0.000 0.861 83 S HN 0.657 nan 8.310 nan 0.000 0.456 84 N N 1.029 119.718 118.700 -0.018 0.000 2.216 84 N HA 0.067 4.813 4.740 0.010 0.000 0.183 84 N C 1.935 177.438 175.510 -0.011 0.000 1.017 84 N CA 1.315 54.354 53.050 -0.018 0.000 0.861 84 N CB -0.770 37.706 38.487 -0.018 0.000 0.986 84 N HN 0.421 nan 8.380 nan 0.000 0.428 85 S N 0.826 116.530 115.700 0.007 0.000 2.399 85 S HA -0.016 4.461 4.470 0.010 0.000 0.231 85 S C 1.935 176.544 174.600 0.014 0.000 1.022 85 S CA 0.522 58.736 58.200 0.022 0.000 0.983 85 S CB -0.098 63.131 63.200 0.048 0.000 0.803 85 S HN 0.147 nan 8.310 nan 0.000 0.480 86 L N 0.904 122.135 121.223 0.013 0.000 2.072 86 L HA 0.027 4.373 4.340 0.010 0.000 0.205 86 L C 2.127 178.998 176.870 0.003 0.000 1.079 86 L CA 0.836 55.685 54.840 0.016 0.000 0.752 86 L CB -0.562 41.508 42.059 0.017 0.000 0.906 86 L HN 0.254 nan 8.230 nan 0.000 0.436 87 L N -0.737 120.479 121.223 -0.011 0.000 2.012 87 L HA -0.259 4.087 4.340 0.010 0.000 0.210 87 L C 2.382 179.230 176.870 -0.037 0.000 1.073 87 L CA 1.961 56.786 54.840 -0.024 0.000 0.748 87 L CB -0.557 41.482 42.059 -0.033 0.000 0.891 87 L HN 0.259 nan 8.230 nan 0.000 0.431 88 M N -0.976 118.592 119.600 -0.052 0.000 2.065 88 M HA -0.234 4.252 4.480 0.010 0.000 0.259 88 M C 1.894 178.174 176.300 -0.033 0.000 1.069 88 M CA 2.027 57.283 55.300 -0.075 0.000 1.110 88 M CB -0.874 31.665 32.600 -0.102 0.000 1.328 88 M HN 0.226 nan 8.290 nan 0.000 0.405 89 D N 0.688 121.084 120.400 -0.007 0.000 2.149 89 D HA -0.112 4.534 4.640 0.010 0.000 0.198 89 D C 1.921 178.242 176.300 0.035 0.000 0.990 89 D CA 1.654 55.667 54.000 0.023 0.000 0.839 89 D CB -0.190 40.635 40.800 0.041 0.000 0.948 89 D HN 0.386 nan 8.370 nan 0.000 0.460 90 A N 0.092 122.921 122.820 0.015 0.000 2.066 90 A HA -0.041 4.285 4.320 0.010 0.000 0.218 90 A C 2.289 179.871 177.584 -0.002 0.000 1.157 90 A CA 0.479 52.522 52.037 0.010 0.000 0.670 90 A CB -0.392 18.607 19.000 -0.002 0.000 0.804 90 A HN 0.192 nan 8.150 nan 0.000 0.453 91 I N -1.472 119.090 120.570 -0.013 0.000 2.333 91 I HA 0.156 4.332 4.170 0.010 0.000 0.246 91 I C 0.788 176.902 176.117 -0.005 0.000 1.106 91 I CA 0.997 62.281 61.300 -0.025 0.000 1.411 91 I CB 0.208 38.187 38.000 -0.036 0.000 1.082 91 I HN 0.289 nan 8.210 nan 0.000 0.420 92 I N -1.393 119.194 120.570 0.028 0.000 2.775 92 I HA 0.194 4.370 4.170 0.010 0.000 0.295 92 I C -1.244 174.936 176.117 0.104 0.000 1.287 92 I CA -0.811 60.531 61.300 0.070 0.000 1.029 92 I CB 2.265 40.320 38.000 0.092 0.000 1.282 92 I HN -0.120 nan 8.210 nan 0.000 0.426 93 Y N 6.837 127.142 120.300 0.008 0.000 2.314 93 Y HA 0.560 5.116 4.550 0.010 0.000 0.334 93 Y C 0.955 176.869 175.900 0.023 0.000 1.266 93 Y CA 1.511 59.617 58.100 0.011 0.000 1.391 93 Y CB 0.938 39.400 38.460 0.004 0.000 1.306 93 Y HN 0.903 nan 8.280 nan 0.000 0.558 94 G N 3.602 111.948 108.800 -0.757 0.000 2.596 94 G HA2 -0.383 3.583 3.960 0.010 0.000 0.295 94 G HA3 -0.383 3.583 3.960 0.010 0.000 0.295 94 G C 0.166 174.956 174.900 -0.184 0.000 1.240 94 G CA 0.258 45.053 45.100 -0.509 0.000 0.985 94 G HN 1.283 nan 8.290 nan 0.000 0.555 95 N N -0.725 117.921 118.700 -0.091 0.000 2.727 95 N HA -0.215 4.531 4.740 0.010 0.000 0.249 95 N C 1.471 176.957 175.510 -0.040 0.000 1.048 95 N CA 1.175 54.202 53.050 -0.039 0.000 0.714 95 N CB -1.018 37.462 38.487 -0.012 0.000 0.959 95 N HN 0.711 nan 8.380 nan 0.000 0.544 96 S N -0.392 115.285 115.700 -0.038 0.000 2.382 96 S HA -0.155 4.321 4.470 0.010 0.000 0.228 96 S C 2.139 176.728 174.600 -0.017 0.000 1.027 96 S CA 1.036 59.230 58.200 -0.011 0.000 0.991 96 S CB -0.080 63.130 63.200 0.018 0.000 0.823 96 S HN 0.728 nan 8.310 nan 0.000 0.469 97 C N 1.394 120.635 119.300 -0.099 0.000 2.386 97 C HA -0.143 4.323 4.460 0.010 0.000 0.279 97 C C 2.463 177.396 174.990 -0.094 0.000 1.208 97 C CA 1.190 60.057 59.018 -0.250 0.000 1.747 97 C CB -1.215 26.153 27.740 -0.620 0.000 2.046 97 C HN 0.573 nan 8.230 nan 0.000 0.453 98 I N 1.121 121.665 120.570 -0.045 0.000 2.179 98 I HA -0.150 4.026 4.170 0.010 0.000 0.242 98 I C 2.423 178.648 176.117 0.180 0.000 1.088 98 I CA 1.809 63.149 61.300 0.067 0.000 1.357 98 I CB -0.714 37.330 38.000 0.074 0.000 1.051 98 I HN 0.331 nan 8.210 nan 0.000 0.409 99 K N 0.231 120.698 120.400 0.111 0.000 2.127 99 K HA -0.231 4.095 4.320 0.010 0.000 0.208 99 K C 2.289 178.993 176.600 0.173 0.000 1.047 99 K CA 1.920 58.284 56.287 0.130 0.000 0.927 99 K CB -0.438 32.087 32.500 0.042 0.000 0.716 99 K HN 0.597 nan 8.250 nan 0.000 0.450 100 S N 0.601 116.367 115.700 0.111 0.000 2.382 100 S HA -0.130 4.346 4.470 0.010 0.000 0.228 100 S C 2.193 176.861 174.600 0.114 0.000 1.027 100 S CA 1.021 59.281 58.200 0.101 0.000 0.991 100 S CB -0.204 63.032 63.200 0.061 0.000 0.823 100 S HN 0.308 nan 8.310 nan 0.000 0.469 101 A N 0.994 123.878 122.820 0.106 0.000 1.873 101 A HA 0.143 4.469 4.320 0.010 0.000 0.215 101 A C 1.916 179.509 177.584 0.015 0.000 1.186 101 A CA 1.314 53.376 52.037 0.042 0.000 0.616 101 A CB -1.174 17.817 19.000 -0.015 0.000 0.823 101 A HN 0.554 nan 8.150 nan 0.000 0.442 102 F N 0.164 120.135 119.950 0.035 0.000 2.095 102 F HA -0.225 4.308 4.527 0.010 0.000 0.298 102 F C 2.300 178.131 175.800 0.053 0.000 1.104 102 F CA 1.882 59.900 58.000 0.030 0.000 1.232 102 F CB -0.605 38.402 39.000 0.011 0.000 0.987 102 F HN 0.336 nan 8.300 nan 0.000 0.475 103 N N 0.777 119.633 118.700 0.260 0.000 2.043 103 N HA -0.197 4.549 4.740 0.010 0.000 0.193 103 N C 1.797 177.468 175.510 0.268 0.000 1.037 103 N CA 1.638 54.831 53.050 0.238 0.000 0.851 103 N CB -0.336 38.285 38.487 0.223 0.000 1.027 103 N HN 0.202 nan 8.380 nan 0.000 0.422 104 I N 0.258 120.943 120.570 0.193 0.000 2.151 104 I HA -0.320 3.856 4.170 0.010 0.000 0.243 104 I C 2.310 178.515 176.117 0.147 0.000 1.080 104 I CA 1.305 62.702 61.300 0.162 0.000 1.339 104 I CB -0.493 37.559 38.000 0.087 0.000 1.039 104 I HN 0.267 nan 8.210 nan 0.000 0.409 105 A N 0.934 123.806 122.820 0.086 0.000 1.902 105 A HA -0.159 4.167 4.320 0.010 0.000 0.217 105 A C 2.300 179.904 177.584 0.033 0.000 1.181 105 A CA 1.367 53.425 52.037 0.034 0.000 0.623 105 A CB -0.862 18.105 19.000 -0.055 0.000 0.818 105 A HN 0.385 nan 8.150 nan 0.000 0.443 106 L N -2.241 119.014 121.223 0.054 0.000 2.042 106 L HA -0.255 4.091 4.340 0.010 0.000 0.210 106 L C 2.597 179.423 176.870 -0.073 0.000 1.076 106 L CA 1.737 56.567 54.840 -0.016 0.000 0.749 106 L CB -0.767 41.275 42.059 -0.028 0.000 0.893 106 L HN 0.452 nan 8.230 nan 0.000 0.432 107 Y N 0.074 120.372 120.300 -0.003 0.000 2.224 107 Y HA -0.297 4.260 4.550 0.010 0.000 0.289 107 Y C 2.489 178.304 175.900 -0.141 0.000 1.146 107 Y CA 1.763 59.846 58.100 -0.028 0.000 1.182 107 Y CB -0.324 38.165 38.460 0.049 0.000 0.983 107 Y HN 0.255 nan 8.280 nan 0.000 0.524 108 D N -0.107 120.324 120.400 0.052 0.000 2.092 108 D HA -0.169 4.477 4.640 0.010 0.000 0.193 108 D C 2.034 178.288 176.300 -0.078 0.000 0.994 108 D CA 1.185 55.173 54.000 -0.020 0.000 0.828 108 D CB -0.181 40.635 40.800 0.026 0.000 0.963 108 D HN 0.094 nan 8.370 nan 0.000 0.450 109 L N 0.784 121.964 121.223 -0.072 0.000 2.042 109 L HA -0.047 4.299 4.340 0.010 0.000 0.210 109 L C 2.569 179.342 176.870 -0.161 0.000 1.076 109 L CA 1.693 56.486 54.840 -0.079 0.000 0.749 109 L CB -1.610 40.400 42.059 -0.081 0.000 0.893 109 L HN 0.072 nan 8.230 nan 0.000 0.432 110 A N -0.599 122.054 122.820 -0.279 0.000 1.883 110 A HA -0.176 4.151 4.320 0.010 0.000 0.217 110 A C 2.502 179.610 177.584 -0.793 0.000 1.186 110 A CA 2.053 53.805 52.037 -0.475 0.000 0.624 110 A CB -0.896 17.781 19.000 -0.539 0.000 0.822 110 A HN 0.403 nan 8.150 nan 0.000 0.444 111 A N -0.896 121.383 122.820 -0.902 0.000 1.902 111 A HA -0.234 4.092 4.320 0.010 0.000 0.217 111 A C 2.126 179.529 177.584 -0.300 0.000 1.181 111 A CA 1.757 53.349 52.037 -0.741 0.000 0.623 111 A CB -0.631 18.128 19.000 -0.402 0.000 0.818 111 A HN 0.668 nan 8.150 nan 0.000 0.443 112 Q N -1.633 118.066 119.800 -0.169 0.000 2.061 112 Q HA -0.273 4.073 4.340 0.010 0.000 0.204 112 Q C 2.080 178.094 176.000 0.023 0.000 0.984 112 Q CA 1.980 57.773 55.803 -0.016 0.000 0.846 112 Q CB -0.341 28.457 28.738 0.100 0.000 0.902 112 Q HN 0.936 nan 8.270 nan 0.000 0.421 113 H N -0.336 118.663 119.070 -0.117 0.000 2.421 113 H HA -0.017 4.545 4.556 0.010 0.000 0.298 113 H C 1.456 176.745 175.328 -0.065 0.000 1.087 113 H CA 1.529 57.511 56.048 -0.109 0.000 1.330 113 H CB 0.099 29.767 29.762 -0.158 0.000 1.388 113 H HN 0.253 nan 8.280 nan 0.000 0.526 114 A N -0.726 122.054 122.820 -0.068 0.000 2.238 114 A HA 0.325 4.651 4.320 0.010 0.000 0.210 114 A C 1.810 179.372 177.584 -0.036 0.000 1.179 114 A CA 0.640 52.661 52.037 -0.026 0.000 0.827 114 A CB -0.579 18.519 19.000 0.163 0.000 0.856 114 A HN 0.703 nan 8.150 nan 0.000 0.488 115 G N -0.875 107.892 108.800 -0.056 0.000 2.198 115 G HA2 -0.205 3.762 3.960 0.010 0.000 0.257 115 G HA3 -0.205 3.762 3.960 0.010 0.000 0.257 115 G C -0.143 174.741 174.900 -0.028 0.000 1.042 115 G CA 0.651 45.728 45.100 -0.038 0.000 0.791 115 G HN 0.504 nan 8.290 nan 0.000 0.502 116 L N 0.168 121.371 121.223 -0.033 0.000 2.354 116 L HA 0.620 4.966 4.340 0.010 0.000 0.264 116 L C -1.971 174.846 176.870 -0.088 0.000 1.008 116 L CA -2.771 52.042 54.840 -0.044 0.000 0.819 116 L CB 2.585 44.654 42.059 0.018 0.000 1.339 116 L HN -0.116 nan 8.230 nan 0.000 0.420 117 P HA 0.042 nan 4.420 nan 0.000 0.272 117 P C 0.822 177.992 177.300 -0.216 0.000 1.230 117 P CA -0.261 62.748 63.100 -0.152 0.000 0.788 117 P CB 1.260 32.885 31.700 -0.124 0.000 0.949 118 L N 2.170 123.191 121.223 -0.337 0.000 1.990 118 L HA -0.276 4.070 4.340 0.010 0.000 0.213 118 L C 2.746 179.645 176.870 0.048 0.000 1.072 118 L CA 2.165 56.855 54.840 -0.251 0.000 0.755 118 L CB -0.915 40.744 42.059 -0.668 0.000 0.889 118 L HN 0.445 nan 8.230 nan 0.000 0.432 119 Y N -0.938 119.530 120.300 0.280 0.000 2.165 119 Y HA -0.220 4.336 4.550 0.010 0.000 0.286 119 Y C 2.321 178.321 175.900 0.165 0.000 1.155 119 Y CA 1.116 59.378 58.100 0.269 0.000 1.164 119 Y CB -1.315 37.319 38.460 0.289 0.000 0.978 119 Y HN 0.104 nan 8.280 nan 0.000 0.513 120 A N 0.367 122.876 122.820 -0.518 0.000 1.969 120 A HA -0.117 4.209 4.320 0.010 0.000 0.218 120 A C 2.152 179.722 177.584 -0.023 0.000 1.169 120 A CA 1.248 53.127 52.037 -0.264 0.000 0.635 120 A CB -1.432 17.311 19.000 -0.428 0.000 0.810 120 A HN 0.646 nan 8.150 nan 0.000 0.445 121 F N 0.392 120.273 119.950 -0.115 0.000 2.293 121 F HA -0.002 4.532 4.527 0.011 0.000 0.300 121 F C 1.478 177.300 175.800 0.037 0.000 1.086 121 F CA 1.180 59.166 58.000 -0.023 0.000 1.375 121 F CB -0.066 38.933 39.000 -0.001 0.000 1.045 121 F HN 0.114 nan 8.300 nan 0.000 0.516 122 L N -0.290 120.944 121.223 0.017 0.000 2.591 122 L HA 0.249 4.595 4.340 0.010 0.000 0.228 122 L C 1.604 178.451 176.870 -0.039 0.000 1.133 122 L CA 0.617 55.431 54.840 -0.043 0.000 0.880 122 L CB -0.771 41.317 42.059 0.048 0.000 1.033 122 L HN 0.372 nan 8.230 nan 0.000 0.450 123 G N 0.081 108.869 108.800 -0.020 0.000 2.132 123 G HA2 -0.201 3.765 3.960 0.010 0.000 0.228 123 G HA3 -0.201 3.765 3.960 0.010 0.000 0.228 123 G C 0.456 175.396 174.900 0.066 0.000 1.000 123 G CA -0.132 44.969 45.100 0.002 0.000 0.693 123 G HN 0.496 nan 8.290 nan 0.000 0.515 124 G N -0.417 108.468 108.800 0.141 0.000 2.557 124 G HA2 0.788 4.755 3.960 0.010 0.000 0.292 124 G HA3 0.788 4.755 3.960 0.010 0.000 0.292 124 G C -0.076 174.992 174.900 0.280 0.000 1.237 124 G CA 0.017 45.243 45.100 0.209 0.000 0.978 124 G HN 1.039 nan 8.290 nan 0.000 0.498 125 K N -0.712 119.821 120.400 0.222 0.000 2.568 125 K HA 0.323 4.649 4.320 0.010 0.000 0.273 125 K C -1.260 175.345 176.600 0.009 0.000 0.951 125 K CA -0.977 55.427 56.287 0.196 0.000 0.854 125 K CB 2.001 34.576 32.500 0.126 0.000 1.424 125 K HN 0.315 nan 8.250 nan 0.000 0.427 126 K N 2.075 122.441 120.400 -0.056 0.000 2.278 126 K HA 0.028 4.355 4.320 0.010 0.000 0.237 126 K C -0.612 175.943 176.600 -0.076 0.000 1.229 126 K CA 0.060 56.250 56.287 -0.162 0.000 1.155 126 K CB -0.136 32.244 32.500 -0.200 0.000 1.590 126 K HN 0.569 nan 8.250 nan 0.000 0.290 127 D N 1.105 121.473 120.400 -0.053 0.000 2.501 127 D HA 0.015 4.661 4.640 0.010 0.000 0.226 127 D C -0.304 175.975 176.300 -0.034 0.000 1.198 127 D CA -0.377 53.605 54.000 -0.030 0.000 0.830 127 D CB 0.185 40.981 40.800 -0.006 0.000 1.014 127 D HN 0.316 nan 8.370 nan 0.000 0.496 128 K N -0.228 120.138 120.400 -0.057 0.000 2.575 128 K HA 0.457 4.783 4.320 0.010 0.000 0.279 128 K C -0.773 175.768 176.600 -0.098 0.000 0.969 128 K CA -1.163 55.093 56.287 -0.052 0.000 0.868 128 K CB 1.304 33.796 32.500 -0.014 0.000 1.457 128 K HN 0.042 nan 8.250 nan 0.000 0.426 129 I N -0.294 120.220 120.570 -0.093 0.000 2.342 129 I HA 0.422 4.598 4.170 0.010 0.000 0.291 129 I C -0.538 175.431 176.117 -0.246 0.000 1.010 129 I CA -0.828 60.387 61.300 -0.141 0.000 1.308 129 I CB 0.604 38.547 38.000 -0.094 0.000 1.400 129 I HN 0.485 nan 8.210 nan 0.000 0.488 130 I N 6.188 126.523 120.570 -0.391 0.000 2.301 130 I HA 0.232 4.408 4.170 0.010 0.000 0.292 130 I C -0.005 175.828 176.117 -0.474 0.000 1.046 130 I CA 0.086 60.920 61.300 -0.777 0.000 1.282 130 I CB 0.956 38.531 38.000 -0.707 0.000 1.409 130 I HN 0.716 nan 8.210 nan 0.000 0.484 131 Q N 5.178 124.766 119.800 -0.354 0.000 2.325 131 Q HA 0.319 4.665 4.340 0.010 0.000 0.270 131 Q C -0.661 175.373 176.000 0.056 0.000 1.020 131 Q CA -0.486 55.280 55.803 -0.062 0.000 0.785 131 Q CB 2.177 30.935 28.738 0.033 0.000 1.259 131 Q HN 0.610 nan 8.270 nan 0.000 0.452 132 T N 2.197 116.797 114.554 0.077 0.000 2.913 132 T HA 0.245 4.601 4.350 0.010 0.000 0.287 132 T C -0.280 174.515 174.700 0.159 0.000 1.008 132 T CA -0.484 61.668 62.100 0.087 0.000 1.067 132 T CB 0.604 69.552 68.868 0.134 0.000 0.996 132 T HN 0.769 nan 8.240 nan 0.000 0.513 133 D N 1.190 121.631 120.400 0.067 0.000 2.478 133 D HA 0.323 4.969 4.640 0.010 0.000 0.274 133 D C -0.973 175.284 176.300 -0.071 0.000 1.234 133 D CA -0.288 53.740 54.000 0.047 0.000 1.069 133 D CB 0.248 41.054 40.800 0.010 0.000 1.113 133 D HN 0.593 nan 8.370 nan 0.000 0.571 134 Y N -2.182 117.953 120.300 -0.274 0.000 2.534 134 Y HA 0.423 4.979 4.550 0.010 0.000 0.345 134 Y C -1.074 174.714 175.900 -0.186 0.000 1.031 134 Y CA -0.796 57.062 58.100 -0.404 0.000 1.022 134 Y CB 2.495 40.429 38.460 -0.877 0.000 1.292 134 Y HN 0.353 nan 8.280 nan 0.000 0.459 135 T N 4.560 119.005 114.554 -0.181 0.000 2.758 135 T HA 0.404 4.760 4.350 0.010 0.000 0.285 135 T C -1.010 173.768 174.700 0.129 0.000 0.981 135 T CA -0.525 61.574 62.100 -0.002 0.000 0.965 135 T CB 0.767 69.656 68.868 0.035 0.000 0.927 135 T HN 0.372 nan 8.240 nan 0.000 0.448 136 V N 4.120 124.088 119.914 0.090 0.000 2.432 136 V HA 0.217 4.343 4.120 0.010 0.000 0.271 136 V C 0.791 176.888 176.094 0.006 0.000 1.046 136 V CA -0.505 61.838 62.300 0.072 0.000 0.945 136 V CB 1.001 32.848 31.823 0.040 0.000 0.992 136 V HN 0.954 nan 8.190 nan 0.000 0.471 137 S N 4.596 120.295 115.700 -0.002 0.000 2.579 137 S HA 0.308 4.784 4.470 0.010 0.000 0.275 137 S C 0.139 174.687 174.600 -0.087 0.000 1.345 137 S CA -0.272 57.861 58.200 -0.111 0.000 1.031 137 S CB 0.625 63.767 63.200 -0.097 0.000 0.892 137 S HN 0.675 nan 8.310 nan 0.000 0.529 138 I N 2.772 123.267 120.570 -0.125 0.000 2.505 138 I HA 0.122 4.299 4.170 0.010 0.000 0.287 138 I C 0.047 176.135 176.117 -0.050 0.000 1.104 138 I CA 0.697 61.949 61.300 -0.080 0.000 1.387 138 I CB -0.062 37.883 38.000 -0.092 0.000 1.404 138 I HN 0.541 nan 8.210 nan 0.000 0.528 139 D N 5.642 126.029 120.400 -0.023 0.000 2.825 139 D HA 0.136 4.782 4.640 0.010 0.000 0.327 139 D C -1.101 175.205 176.300 0.011 0.000 1.277 139 D CA -0.491 53.507 54.000 -0.004 0.000 0.950 139 D CB 1.391 42.194 40.800 0.005 0.000 1.438 139 D HN 0.412 nan 8.370 nan 0.000 0.526 140 E N 0.983 121.199 120.200 0.026 0.000 2.452 140 E HA 0.028 4.384 4.350 0.010 0.000 0.261 140 E C -1.751 174.882 176.600 0.055 0.000 0.987 140 E CA -0.897 55.532 56.400 0.048 0.000 0.926 140 E CB 1.242 30.979 29.700 0.060 0.000 0.934 140 E HN 0.041 nan 8.360 nan 0.000 0.452 141 P HA -0.163 nan 4.420 nan 0.000 0.216 141 P C 0.956 178.233 177.300 -0.038 0.000 1.150 141 P CA 1.320 64.409 63.100 -0.018 0.000 0.843 141 P CB 0.041 31.704 31.700 -0.061 0.000 0.787 142 H N -0.736 118.334 119.070 -0.001 0.000 2.321 142 H HA -0.090 4.472 4.556 0.011 0.000 0.300 142 H C 2.056 177.386 175.328 0.003 0.000 1.087 142 H CA 1.224 57.273 56.048 0.002 0.000 1.319 142 H CB -0.302 29.462 29.762 0.003 0.000 1.379 142 H HN 0.021 nan 8.280 nan 0.000 0.501 143 K N 1.222 121.701 120.400 0.132 0.000 2.044 143 K HA -0.139 4.187 4.320 0.010 0.000 0.210 143 K C 2.276 178.903 176.600 0.045 0.000 1.049 143 K CA 1.222 57.552 56.287 0.072 0.000 0.927 143 K CB -0.356 32.177 32.500 0.054 0.000 0.713 143 K HN 0.290 nan 8.250 nan 0.000 0.443 144 M N -0.262 119.355 119.600 0.028 0.000 2.117 144 M HA -0.172 4.314 4.480 0.010 0.000 0.262 144 M C 2.324 178.626 176.300 0.004 0.000 1.065 144 M CA 1.767 57.072 55.300 0.010 0.000 1.114 144 M CB -0.362 32.233 32.600 -0.008 0.000 1.361 144 M HN 0.146 nan 8.290 nan 0.000 0.408 145 A N 0.456 123.270 122.820 -0.010 0.000 1.902 145 A HA -0.049 4.277 4.320 0.010 0.000 0.217 145 A C 2.394 179.983 177.584 0.008 0.000 1.181 145 A CA 1.886 53.914 52.037 -0.015 0.000 0.623 145 A CB -0.947 18.025 19.000 -0.046 0.000 0.818 145 A HN 0.492 nan 8.150 nan 0.000 0.443 146 A N 0.370 123.204 122.820 0.024 0.000 1.865 146 A HA -0.243 4.083 4.320 0.010 0.000 0.217 146 A C 1.774 179.371 177.584 0.023 0.000 1.191 146 A CA 2.079 54.134 52.037 0.030 0.000 0.623 146 A CB -0.756 18.269 19.000 0.042 0.000 0.826 146 A HN 0.472 nan 8.150 nan 0.000 0.444 147 D N 0.077 120.492 120.400 0.026 0.000 2.104 147 D HA -0.090 4.556 4.640 0.010 0.000 0.194 147 D C 2.232 178.543 176.300 0.019 0.000 0.994 147 D CA 1.650 55.666 54.000 0.027 0.000 0.830 147 D CB -0.607 40.221 40.800 0.046 0.000 0.959 147 D HN 0.441 nan 8.370 nan 0.000 0.452 148 A N 0.667 123.500 122.820 0.021 0.000 1.908 148 A HA -0.177 4.149 4.320 0.010 0.000 0.218 148 A C 2.553 180.148 177.584 0.018 0.000 1.181 148 A CA 1.499 53.548 52.037 0.021 0.000 0.627 148 A CB -0.834 18.174 19.000 0.014 0.000 0.818 148 A HN 0.156 nan 8.150 nan 0.000 0.445 149 V N -0.308 119.615 119.914 0.014 0.000 2.237 149 V HA -0.321 3.805 4.120 0.010 0.000 0.245 149 V C 2.736 178.835 176.094 0.009 0.000 1.046 149 V CA 2.472 64.779 62.300 0.013 0.000 1.007 149 V CB -0.859 30.971 31.823 0.012 0.000 0.638 149 V HN 0.717 nan 8.190 nan 0.000 0.445 150 Q N 0.043 119.844 119.800 0.002 0.000 2.133 150 Q HA -0.238 4.108 4.340 0.010 0.000 0.208 150 Q C 1.894 177.883 176.000 -0.018 0.000 0.991 150 Q CA 2.278 58.074 55.803 -0.011 0.000 0.867 150 Q CB -0.555 28.173 28.738 -0.018 0.000 0.911 150 Q HN 0.680 nan 8.270 nan 0.000 0.417 151 I N -0.053 120.503 120.570 -0.025 0.000 2.226 151 I HA -0.295 3.881 4.170 0.010 0.000 0.245 151 I C 2.444 178.620 176.117 0.098 0.000 1.100 151 I CA 1.587 62.881 61.300 -0.010 0.000 1.374 151 I CB -0.380 37.593 38.000 -0.045 0.000 1.057 151 I HN 0.264 nan 8.210 nan 0.000 0.413 152 K N 1.371 121.807 120.400 0.060 0.000 2.057 152 K HA -0.218 4.108 4.320 0.010 0.000 0.207 152 K C 2.171 178.787 176.600 0.025 0.000 1.049 152 K CA 1.488 57.809 56.287 0.057 0.000 0.931 152 K CB 0.015 32.537 32.500 0.037 0.000 0.714 152 K HN 0.127 nan 8.250 nan 0.000 0.440 153 K N 0.310 120.716 120.400 0.010 0.000 2.057 153 K HA -0.088 4.238 4.320 0.010 0.000 0.207 153 K C 1.604 178.186 176.600 -0.032 0.000 1.049 153 K CA 1.528 57.809 56.287 -0.010 0.000 0.931 153 K CB -0.035 32.460 32.500 -0.010 0.000 0.714 153 K HN 0.181 nan 8.250 nan 0.000 0.440 154 N N -0.411 118.273 118.700 -0.026 0.000 2.573 154 N HA -0.064 4.683 4.740 0.010 0.000 0.187 154 N C 0.915 176.304 175.510 -0.203 0.000 1.107 154 N CA 1.244 54.247 53.050 -0.078 0.000 0.918 154 N CB 0.477 38.954 38.487 -0.018 0.000 0.966 154 N HN 0.455 nan 8.380 nan 0.000 0.448 155 G N -0.842 107.874 108.800 -0.140 0.000 2.176 155 G HA2 -0.247 3.720 3.960 0.010 0.000 0.232 155 G HA3 -0.247 3.720 3.960 0.010 0.000 0.232 155 G C -0.139 174.635 174.900 -0.209 0.000 0.986 155 G CA -0.548 44.441 45.100 -0.185 0.000 0.643 155 G HN 0.213 nan 8.290 nan 0.000 0.522 156 F N 1.523 121.461 119.950 -0.020 0.000 2.538 156 F HA 0.417 4.950 4.527 0.010 0.000 0.371 156 F C 1.587 177.398 175.800 0.018 0.000 1.087 156 F CA 0.422 58.430 58.000 0.013 0.000 1.250 156 F CB 0.776 39.793 39.000 0.029 0.000 1.110 156 F HN 0.150 nan 8.300 nan 0.000 0.570 157 E N 2.653 122.975 120.200 0.203 0.000 2.474 157 E HA 0.222 4.578 4.350 0.010 0.000 0.195 157 E C -0.304 176.368 176.600 0.120 0.000 1.039 157 E CA 0.281 56.754 56.400 0.121 0.000 0.881 157 E CB 0.418 30.164 29.700 0.076 0.000 0.970 157 E HN 0.430 nan 8.360 nan 0.000 0.486 158 I N 1.681 122.345 120.570 0.157 0.000 2.534 158 I HA 0.347 4.523 4.170 0.010 0.000 0.288 158 I C -0.662 175.507 176.117 0.087 0.000 1.077 158 I CA -0.658 60.703 61.300 0.101 0.000 1.051 158 I CB 2.032 40.092 38.000 0.098 0.000 1.234 158 I HN -0.146 nan 8.210 nan 0.000 0.425 159 I N 5.472 126.069 120.570 0.046 0.000 2.404 159 I HA 0.377 4.553 4.170 0.010 0.000 0.293 159 I C -0.190 175.925 176.117 -0.004 0.000 0.992 159 I CA -0.718 60.603 61.300 0.035 0.000 1.149 159 I CB 1.947 39.969 38.000 0.038 0.000 1.315 159 I HN 0.517 nan 8.210 nan 0.000 0.446 160 K N 6.258 126.655 120.400 -0.005 0.000 2.293 160 K HA 0.569 4.895 4.320 0.010 0.000 0.267 160 K C -1.462 175.128 176.600 -0.016 0.000 1.010 160 K CA -0.474 55.798 56.287 -0.026 0.000 0.875 160 K CB 1.394 33.877 32.500 -0.029 0.000 1.106 160 K HN 0.430 nan 8.250 nan 0.000 0.450 161 V N 4.883 124.780 119.914 -0.028 0.000 2.398 161 V HA 0.274 4.401 4.120 0.010 0.000 0.286 161 V C -0.195 175.868 176.094 -0.051 0.000 1.026 161 V CA -0.989 61.293 62.300 -0.029 0.000 0.868 161 V CB 1.366 33.173 31.823 -0.026 0.000 0.982 161 V HN 0.670 nan 8.190 nan 0.000 0.443 162 K N 4.632 124.990 120.400 -0.070 0.000 2.310 162 K HA 0.396 4.722 4.320 0.010 0.000 0.290 162 K C -0.108 176.434 176.600 -0.098 0.000 1.077 162 K CA 0.039 56.260 56.287 -0.110 0.000 0.922 162 K CB 1.337 33.741 32.500 -0.161 0.000 1.057 162 K HN 0.661 nan 8.250 nan 0.000 0.479 163 V N -1.110 118.733 119.914 -0.119 0.000 3.302 163 V HA 0.930 5.056 4.120 0.010 0.000 0.304 163 V C 0.864 176.812 176.094 -0.243 0.000 1.209 163 V CA -0.098 62.150 62.300 -0.086 0.000 1.032 163 V CB 1.408 33.267 31.823 0.060 0.000 1.219 163 V HN 0.795 nan 8.190 nan 0.000 0.469 164 G N -1.781 106.885 108.800 -0.223 0.000 2.370 164 G HA2 0.144 4.110 3.960 0.010 0.000 0.174 164 G HA3 0.144 4.110 3.960 0.010 0.000 0.174 164 G C 0.367 175.242 174.900 -0.043 0.000 1.002 164 G CA 0.147 44.985 45.100 -0.436 0.000 0.730 164 G HN 1.499 nan 8.290 nan 0.000 0.497 165 G N 0.651 109.538 108.800 0.146 0.000 2.531 165 G HA2 0.609 4.575 3.960 0.010 0.000 0.253 165 G HA3 0.609 4.575 3.960 0.010 0.000 0.253 165 G C 0.873 175.924 174.900 0.252 0.000 1.439 165 G CA 0.699 45.893 45.100 0.156 0.000 1.056 165 G HN 1.492 nan 8.290 nan 0.000 0.555 166 S N -0.951 114.837 115.700 0.147 0.000 2.573 166 S HA 0.072 4.549 4.470 0.010 0.000 0.277 166 S C 1.414 176.059 174.600 0.075 0.000 1.346 166 S CA 0.316 58.580 58.200 0.106 0.000 1.034 166 S CB 1.464 64.698 63.200 0.057 0.000 0.879 166 S HN 0.777 nan 8.310 nan 0.000 0.528 167 K N 1.376 121.767 120.400 -0.014 0.000 2.044 167 K HA -0.251 4.075 4.320 0.010 0.000 0.210 167 K C 1.995 178.561 176.600 -0.056 0.000 1.049 167 K CA 1.960 58.182 56.287 -0.108 0.000 0.927 167 K CB -0.375 32.031 32.500 -0.156 0.000 0.713 167 K HN 0.851 nan 8.250 nan 0.000 0.443 168 E N 0.210 120.394 120.200 -0.027 0.000 2.033 168 E HA -0.237 4.119 4.350 0.010 0.000 0.199 168 E C 2.095 178.691 176.600 -0.008 0.000 1.011 168 E CA 1.526 57.917 56.400 -0.015 0.000 0.815 168 E CB -0.121 29.577 29.700 -0.003 0.000 0.755 168 E HN 0.239 nan 8.360 nan 0.000 0.451 169 L N 1.457 122.688 121.223 0.013 0.000 2.046 169 L HA -0.177 4.169 4.340 0.010 0.000 0.208 169 L C 1.657 178.536 176.870 0.015 0.000 1.077 169 L CA 1.898 56.749 54.840 0.018 0.000 0.747 169 L CB -0.448 41.632 42.059 0.036 0.000 0.896 169 L HN 0.086 nan 8.230 nan 0.000 0.432 170 D N -1.362 119.067 120.400 0.047 0.000 2.219 170 D HA -0.114 4.533 4.640 0.010 0.000 0.205 170 D C 2.290 178.578 176.300 -0.021 0.000 0.970 170 D CA 1.128 55.169 54.000 0.068 0.000 0.851 170 D CB 0.052 40.984 40.800 0.220 0.000 0.943 170 D HN 0.227 nan 8.370 nan 0.000 0.488 171 V N 0.522 120.402 119.914 -0.057 0.000 2.407 171 V HA -0.142 3.984 4.120 0.010 0.000 0.245 171 V C 2.373 178.367 176.094 -0.166 0.000 1.041 171 V CA 1.267 63.489 62.300 -0.130 0.000 1.040 171 V CB -0.343 31.434 31.823 -0.078 0.000 0.671 171 V HN 0.178 nan 8.190 nan 0.000 0.455 172 E N 0.350 120.495 120.200 -0.091 0.000 2.085 172 E HA -0.260 4.096 4.350 0.010 0.000 0.194 172 E C 2.435 178.963 176.600 -0.120 0.000 0.994 172 E CA 1.396 57.743 56.400 -0.087 0.000 0.801 172 E CB -0.000 29.672 29.700 -0.046 0.000 0.743 172 E HN 0.515 nan 8.360 nan 0.000 0.453 173 R N 0.078 120.518 120.500 -0.099 0.000 2.082 173 R HA -0.155 4.191 4.340 0.010 0.000 0.234 173 R C 2.437 178.651 176.300 -0.143 0.000 1.136 173 R CA 1.657 57.700 56.100 -0.095 0.000 0.935 173 R CB -0.302 29.968 30.300 -0.050 0.000 0.842 173 R HN 0.249 nan 8.270 nan 0.000 0.430 174 I N 0.764 121.211 120.570 -0.204 0.000 2.226 174 I HA -0.257 3.919 4.170 0.010 0.000 0.245 174 I C 2.499 178.372 176.117 -0.405 0.000 1.100 174 I CA 1.364 62.490 61.300 -0.290 0.000 1.374 174 I CB -0.994 36.788 38.000 -0.364 0.000 1.057 174 I HN 0.248 nan 8.210 nan 0.000 0.413 175 R N 0.697 120.877 120.500 -0.533 0.000 2.070 175 R HA -0.163 4.183 4.340 0.010 0.000 0.232 175 R C 2.420 178.667 176.300 -0.089 0.000 1.138 175 R CA 1.534 57.443 56.100 -0.319 0.000 0.936 175 R CB -0.164 30.050 30.300 -0.144 0.000 0.839 175 R HN 0.170 nan 8.270 nan 0.000 0.429 176 M N 0.317 119.849 119.600 -0.113 0.000 2.144 176 M HA -0.236 4.250 4.480 0.010 0.000 0.260 176 M C 2.329 178.587 176.300 -0.070 0.000 1.067 176 M CA 1.688 56.928 55.300 -0.102 0.000 1.095 176 M CB -0.404 32.095 32.600 -0.169 0.000 1.365 176 M HN 0.302 nan 8.290 nan 0.000 0.406 177 I N -0.868 119.658 120.570 -0.073 0.000 2.163 177 I HA -0.268 3.908 4.170 0.010 0.000 0.240 177 I C 2.629 178.742 176.117 -0.007 0.000 1.081 177 I CA 1.014 62.290 61.300 -0.040 0.000 1.353 177 I CB -0.387 37.587 38.000 -0.044 0.000 1.054 177 I HN 0.201 nan 8.210 nan 0.000 0.407 178 R N 1.492 121.997 120.500 0.007 0.000 2.091 178 R HA -0.218 4.129 4.340 0.010 0.000 0.238 178 R C 2.045 178.385 176.300 0.066 0.000 1.136 178 R CA 1.897 58.041 56.100 0.073 0.000 0.959 178 R CB -0.510 29.913 30.300 0.205 0.000 0.856 178 R HN 0.608 nan 8.270 nan 0.000 0.437 179 E N -1.504 118.731 120.200 0.058 0.000 2.435 179 E HA 0.023 4.379 4.350 0.010 0.000 0.195 179 E C 0.865 177.477 176.600 0.020 0.000 1.029 179 E CA 0.847 57.273 56.400 0.043 0.000 0.865 179 E CB 0.155 29.883 29.700 0.046 0.000 0.833 179 E HN 0.265 nan 8.360 nan 0.000 0.510 180 A N 0.404 123.230 122.820 0.010 0.000 2.390 180 A HA 0.626 4.952 4.320 0.010 0.000 0.232 180 A C 1.607 179.198 177.584 0.011 0.000 1.233 180 A CA 0.395 52.436 52.037 0.005 0.000 0.907 180 A CB 0.447 19.442 19.000 -0.007 0.000 0.967 180 A HN 0.337 nan 8.150 nan 0.000 0.512 181 A N -1.928 120.902 122.820 0.016 0.000 2.480 181 A HA 0.566 4.892 4.320 0.010 0.000 0.191 181 A C 0.996 178.593 177.584 0.022 0.000 1.503 181 A CA 0.958 53.006 52.037 0.019 0.000 1.110 181 A CB 0.065 19.077 19.000 0.019 0.000 1.401 181 A HN 2.063 nan 8.150 nan 0.000 0.533 182 G N -0.577 108.238 108.800 0.026 0.000 2.423 182 G HA2 0.169 4.135 3.960 0.010 0.000 0.684 182 G HA3 0.169 4.135 3.960 0.010 0.000 0.684 182 G C -0.858 174.061 174.900 0.032 0.000 1.309 182 G CA 0.088 45.203 45.100 0.025 0.000 0.950 182 G HN -0.033 nan 8.290 nan 0.000 0.587 183 D N -0.569 119.847 120.400 0.026 0.000 2.433 183 D HA 0.180 4.826 4.640 0.010 0.000 0.211 183 D C 2.342 178.654 176.300 0.020 0.000 1.114 183 D CA 1.126 55.142 54.000 0.027 0.000 0.837 183 D CB 0.621 41.431 40.800 0.016 0.000 0.984 183 D HN 0.515 nan 8.370 nan 0.000 0.505 184 S N -0.080 115.631 115.700 0.019 0.000 2.441 184 S HA 0.081 4.557 4.470 0.010 0.000 0.224 184 S C 1.123 175.735 174.600 0.021 0.000 1.043 184 S CA -0.358 57.852 58.200 0.017 0.000 0.948 184 S CB 0.210 63.418 63.200 0.014 0.000 0.810 184 S HN 0.198 nan 8.310 nan 0.000 0.504 185 I N 3.931 124.516 120.570 0.025 0.000 2.662 185 I HA 0.037 4.213 4.170 0.010 0.000 0.285 185 I C 0.517 176.650 176.117 0.026 0.000 1.161 185 I CA 0.125 61.444 61.300 0.031 0.000 1.415 185 I CB 0.769 38.791 38.000 0.036 0.000 1.385 185 I HN 0.281 nan 8.210 nan 0.000 0.552 186 T N 8.027 122.597 114.554 0.026 0.000 2.870 186 T HA 0.407 4.764 4.350 0.010 0.000 0.300 186 T C -0.542 174.152 174.700 -0.009 0.000 0.989 186 T CA -0.618 61.487 62.100 0.009 0.000 1.139 186 T CB 0.332 69.210 68.868 0.017 0.000 0.920 186 T HN 0.443 nan 8.240 nan 0.000 0.537 187 L N 2.963 124.164 121.223 -0.037 0.000 2.401 187 L HA 0.815 5.162 4.340 0.010 0.000 0.266 187 L C -0.428 176.364 176.870 -0.129 0.000 0.991 187 L CA -1.274 53.531 54.840 -0.058 0.000 0.818 187 L CB 1.801 43.847 42.059 -0.022 0.000 1.321 187 L HN 0.867 nan 8.230 nan 0.000 0.413 188 R N 3.095 123.497 120.500 -0.164 0.000 2.740 188 R HA 0.953 5.300 4.340 0.010 0.000 0.282 188 R C -0.829 175.405 176.300 -0.111 0.000 0.969 188 R CA -0.863 55.086 56.100 -0.252 0.000 0.918 188 R CB 2.240 32.254 30.300 -0.476 0.000 1.175 188 R HN 0.924 nan 8.270 nan 0.000 0.464 189 I N -1.552 118.982 120.570 -0.061 0.000 2.957 189 I HA 0.648 4.824 4.170 0.010 0.000 0.310 189 I C -1.287 174.817 176.117 -0.021 0.000 1.063 189 I CA -0.915 60.374 61.300 -0.020 0.000 1.033 189 I CB 2.521 40.539 38.000 0.029 0.000 1.230 189 I HN 0.586 nan 8.210 nan 0.000 0.447 190 D N 2.715 123.070 120.400 -0.076 0.000 2.890 190 D HA 0.555 5.201 4.640 0.010 0.000 0.233 190 D C -0.201 175.956 176.300 -0.239 0.000 1.306 190 D CA -0.350 53.574 54.000 -0.127 0.000 0.929 190 D CB 2.392 43.133 40.800 -0.098 0.000 1.512 190 D HN 0.765 nan 8.370 nan 0.000 0.568 191 A N 3.385 125.982 122.820 -0.371 0.000 2.252 191 A HA 0.158 4.484 4.320 0.010 0.000 0.213 191 A C 0.741 178.077 177.584 -0.414 0.000 1.188 191 A CA -0.058 51.607 52.037 -0.619 0.000 0.863 191 A CB -0.162 18.091 19.000 -1.245 0.000 0.893 191 A HN 0.660 nan 8.150 nan 0.000 0.495 192 N N 0.494 119.036 118.700 -0.263 0.000 2.699 192 N HA -0.242 4.504 4.740 0.010 0.000 0.256 192 N C -0.282 175.139 175.510 -0.149 0.000 0.993 192 N CA 1.343 54.291 53.050 -0.170 0.000 0.759 192 N CB -1.422 36.986 38.487 -0.131 0.000 0.906 192 N HN 0.771 nan 8.380 nan 0.000 0.541 193 Q N -4.053 115.651 119.800 -0.159 0.000 2.460 193 Q HA -0.238 4.108 4.340 0.010 0.000 0.248 193 Q C 1.374 177.303 176.000 -0.119 0.000 0.847 193 Q CA 1.089 56.835 55.803 -0.095 0.000 1.214 193 Q CB -1.770 26.951 28.738 -0.029 0.000 1.523 193 Q HN 0.668 nan 8.270 nan 0.000 0.602 194 G N -0.292 108.342 108.800 -0.278 0.000 2.418 194 G HA2 -0.158 3.808 3.960 0.010 0.000 0.217 194 G HA3 -0.158 3.808 3.960 0.010 0.000 0.217 194 G C 0.237 175.083 174.900 -0.091 0.000 1.158 194 G CA 0.490 45.427 45.100 -0.272 0.000 0.771 194 G HN 0.254 nan 8.290 nan 0.000 0.545 195 W N 1.159 122.467 121.300 0.013 0.000 2.359 195 W HA 0.588 5.254 4.660 0.009 0.000 0.344 195 W C 0.749 177.277 176.519 0.015 0.000 1.170 195 W CA -1.504 55.848 57.345 0.011 0.000 1.296 195 W CB 0.343 29.808 29.460 0.008 0.000 1.197 195 W HN 0.125 nan 8.180 nan 0.000 0.618 196 S N -0.287 115.566 115.700 0.255 0.000 2.614 196 S HA 0.191 4.667 4.470 0.010 0.000 0.265 196 S C 0.799 175.484 174.600 0.141 0.000 1.303 196 S CA -0.691 57.597 58.200 0.148 0.000 1.000 196 S CB 1.169 64.425 63.200 0.093 0.000 0.935 196 S HN 0.251 nan 8.310 nan 0.000 0.551 197 V N 1.149 121.119 119.914 0.094 0.000 2.324 197 V HA -0.184 3.943 4.120 0.010 0.000 0.250 197 V C 2.755 178.875 176.094 0.043 0.000 1.060 197 V CA 2.539 64.885 62.300 0.075 0.000 1.042 197 V CB -1.292 30.559 31.823 0.047 0.000 0.650 197 V HN 1.008 nan 8.190 nan 0.000 0.450 198 E N 0.293 120.507 120.200 0.024 0.000 2.006 198 E HA -0.184 4.172 4.350 0.010 0.000 0.192 198 E C 2.255 178.825 176.600 -0.051 0.000 0.993 198 E CA 1.932 58.326 56.400 -0.010 0.000 0.808 198 E CB -0.457 29.238 29.700 -0.009 0.000 0.764 198 E HN 0.548 nan 8.360 nan 0.000 0.449 199 T N 0.754 115.280 114.554 -0.046 0.000 2.760 199 T HA -0.253 4.103 4.350 0.010 0.000 0.269 199 T C 1.713 176.202 174.700 -0.351 0.000 1.047 199 T CA 1.252 63.260 62.100 -0.152 0.000 1.139 199 T CB -0.498 68.326 68.868 -0.074 0.000 0.855 199 T HN 0.361 nan 8.240 nan 0.000 0.471 200 A N 1.402 124.121 122.820 -0.168 0.000 1.845 200 A HA -0.034 4.292 4.320 0.010 0.000 0.215 200 A C 2.269 179.699 177.584 -0.257 0.000 1.195 200 A CA 1.392 53.313 52.037 -0.193 0.000 0.616 200 A CB -0.843 18.281 19.000 0.206 0.000 0.832 200 A HN 0.507 nan 8.150 nan 0.000 0.443 201 I N -0.279 120.224 120.570 -0.112 0.000 2.208 201 I HA -0.303 3.873 4.170 0.010 0.000 0.245 201 I C 2.525 178.560 176.117 -0.136 0.000 1.097 201 I CA 1.822 63.068 61.300 -0.090 0.000 1.363 201 I CB -0.459 37.514 38.000 -0.044 0.000 1.051 201 I HN 0.452 nan 8.210 nan 0.000 0.413 202 E N 0.147 120.245 120.200 -0.169 0.000 2.072 202 E HA -0.158 4.198 4.350 0.010 0.000 0.191 202 E C 2.180 178.651 176.600 -0.215 0.000 0.985 202 E CA 1.804 58.108 56.400 -0.160 0.000 0.801 202 E CB -0.103 29.511 29.700 -0.143 0.000 0.750 202 E HN 0.467 nan 8.360 nan 0.000 0.452 203 T N 1.426 115.753 114.554 -0.379 0.000 2.821 203 T HA -0.059 4.298 4.350 0.010 0.000 0.267 203 T C 1.924 176.428 174.700 -0.327 0.000 1.046 203 T CA 0.624 62.453 62.100 -0.452 0.000 1.139 203 T CB -0.066 68.256 68.868 -0.909 0.000 0.871 203 T HN 0.070 nan 8.240 nan 0.000 0.454 204 L N 1.349 122.386 121.223 -0.310 0.000 2.156 204 L HA -0.073 4.273 4.340 0.010 0.000 0.208 204 L C 2.984 179.820 176.870 -0.057 0.000 1.095 204 L CA 1.371 56.133 54.840 -0.131 0.000 0.770 204 L CB -0.797 41.224 42.059 -0.063 0.000 0.914 204 L HN 0.467 nan 8.230 nan 0.000 0.439 205 T N -2.821 111.692 114.554 -0.068 0.000 2.896 205 T HA -0.100 4.256 4.350 0.010 0.000 0.263 205 T C 1.815 176.506 174.700 -0.015 0.000 1.050 205 T CA 0.457 62.538 62.100 -0.033 0.000 1.140 205 T CB -0.425 68.421 68.868 -0.036 0.000 0.877 205 T HN 0.162 nan 8.240 nan 0.000 0.457 206 L N 0.064 121.268 121.223 -0.032 0.000 2.353 206 L HA 0.160 4.506 4.340 0.010 0.000 0.220 206 L C 2.175 179.104 176.870 0.099 0.000 1.133 206 L CA 0.864 55.710 54.840 0.010 0.000 0.798 206 L CB -0.262 41.780 42.059 -0.028 0.000 0.922 206 L HN 0.303 nan 8.230 nan 0.000 0.445 207 L N -1.631 119.641 121.223 0.080 0.000 2.556 207 L HA -0.013 4.333 4.340 0.010 0.000 0.226 207 L C 2.270 179.270 176.870 0.217 0.000 1.089 207 L CA 0.113 55.061 54.840 0.180 0.000 0.864 207 L CB -0.095 42.001 42.059 0.062 0.000 1.067 207 L HN 0.221 nan 8.230 nan 0.000 0.477 208 E N 1.648 121.907 120.200 0.099 0.000 2.114 208 E HA -0.234 4.122 4.350 0.010 0.000 0.199 208 E C -0.644 175.976 176.600 0.032 0.000 1.008 208 E CA 1.667 58.100 56.400 0.056 0.000 0.810 208 E CB -0.567 29.145 29.700 0.018 0.000 0.739 208 E HN 0.302 nan 8.360 nan 0.000 0.456 209 P HA -0.187 nan 4.420 nan 0.000 0.217 209 P C 0.465 177.626 177.300 -0.233 0.000 1.148 209 P CA 1.396 64.388 63.100 -0.179 0.000 0.828 209 P CB -0.336 31.165 31.700 -0.332 0.000 0.783 210 Y N -0.912 119.379 120.300 -0.014 0.000 2.553 210 Y HA 0.074 4.630 4.550 0.010 0.000 0.303 210 Y C 0.769 176.660 175.900 -0.014 0.000 1.194 210 Y CA 0.115 58.208 58.100 -0.013 0.000 1.305 210 Y CB -1.280 37.174 38.460 -0.011 0.000 1.045 210 Y HN -0.003 nan 8.280 nan 0.000 0.514 211 N N 1.148 119.895 118.700 0.080 0.000 2.610 211 N HA -0.222 4.524 4.740 0.010 0.000 0.271 211 N C -0.960 174.572 175.510 0.038 0.000 1.146 211 N CA 0.541 53.615 53.050 0.041 0.000 0.711 211 N CB -1.276 37.223 38.487 0.019 0.000 0.883 211 N HN 0.564 nan 8.380 nan 0.000 0.548 212 I N -1.173 119.416 120.570 0.032 0.000 2.460 212 I HA 0.401 4.577 4.170 0.010 0.000 0.298 212 I C 1.376 177.457 176.117 -0.059 0.000 0.989 212 I CA -0.625 60.669 61.300 -0.010 0.000 1.173 212 I CB 1.773 39.779 38.000 0.010 0.000 1.338 212 I HN 0.398 nan 8.210 nan 0.000 0.456 213 Q N 3.154 122.858 119.800 -0.160 0.000 2.046 213 Q HA -0.046 4.300 4.340 0.010 0.000 0.200 213 Q C -0.555 175.303 176.000 -0.236 0.000 0.975 213 Q CA 1.868 57.525 55.803 -0.244 0.000 0.836 213 Q CB 0.056 28.534 28.738 -0.432 0.000 0.896 213 Q HN 0.949 nan 8.270 nan 0.000 0.428 214 H N -3.796 115.201 119.070 -0.122 0.000 3.003 214 H HA 0.408 4.970 4.556 0.011 0.000 0.327 214 H C -1.856 173.431 175.328 -0.068 0.000 1.353 214 H CA -1.413 54.572 56.048 -0.106 0.000 1.142 214 H CB 0.688 30.340 29.762 -0.183 0.000 1.864 214 H HN 0.097 nan 8.280 nan 0.000 0.529 215 C N 1.748 121.155 119.300 0.178 0.000 2.345 215 C HA 0.529 4.995 4.460 0.010 0.000 0.323 215 C C -0.356 174.683 174.990 0.082 0.000 1.276 215 C CA -0.218 58.879 59.018 0.131 0.000 1.543 215 C CB -0.144 27.697 27.740 0.168 0.000 2.211 215 C HN 0.860 nan 8.230 nan 0.000 0.493 216 E N 2.568 122.786 120.200 0.031 0.000 2.259 216 E HA 0.255 4.611 4.350 0.010 0.000 0.281 216 E C -0.204 176.363 176.600 -0.055 0.000 1.027 216 E CA 0.154 56.538 56.400 -0.027 0.000 0.838 216 E CB 0.750 30.419 29.700 -0.052 0.000 1.066 216 E HN 0.762 nan 8.360 nan 0.000 0.401 217 E N 2.999 123.182 120.200 -0.029 0.000 2.359 217 E HA -0.193 4.164 4.350 0.010 0.000 0.157 217 E C -1.945 174.610 176.600 -0.075 0.000 1.718 217 E CA -0.038 56.343 56.400 -0.031 0.000 0.620 217 E CB -0.026 29.642 29.700 -0.053 0.000 1.057 217 E HN 0.321 nan 8.360 nan 0.000 0.322 218 P HA -0.051 nan 4.420 nan 0.000 0.220 218 P C 0.571 177.904 177.300 0.055 0.000 1.152 218 P CA 1.356 64.474 63.100 0.029 0.000 0.812 218 P CB 0.150 32.046 31.700 0.326 0.000 0.792 219 V N -4.277 115.684 119.914 0.078 0.000 3.155 219 V HA 0.605 4.731 4.120 0.010 0.000 0.313 219 V C 0.223 176.350 176.094 0.056 0.000 1.162 219 V CA -1.410 60.943 62.300 0.089 0.000 1.048 219 V CB 1.010 32.907 31.823 0.124 0.000 1.092 219 V HN -0.046 nan 8.190 nan 0.000 0.447 220 S N 0.926 116.662 115.700 0.061 0.000 2.642 220 S HA -0.005 4.471 4.470 0.010 0.000 0.308 220 S C 1.515 176.167 174.600 0.087 0.000 1.255 220 S CA 0.662 58.899 58.200 0.061 0.000 1.057 220 S CB 0.132 63.370 63.200 0.063 0.000 0.785 220 S HN 1.100 nan 8.310 nan 0.000 0.500 221 R N 4.052 124.602 120.500 0.084 0.000 2.193 221 R HA -0.097 4.249 4.340 0.010 0.000 0.229 221 R C 0.997 177.408 176.300 0.186 0.000 1.110 221 R CA 1.444 57.613 56.100 0.115 0.000 0.988 221 R CB -0.581 29.763 30.300 0.073 0.000 0.871 221 R HN 0.548 nan 8.270 nan 0.000 0.458 222 N N 1.092 119.879 118.700 0.145 0.000 2.396 222 N HA -0.010 4.737 4.740 0.010 0.000 0.180 222 N C 0.949 176.531 175.510 0.120 0.000 1.028 222 N CA 0.818 53.959 53.050 0.152 0.000 0.893 222 N CB 0.139 38.681 38.487 0.093 0.000 0.967 222 N HN 0.320 nan 8.380 nan 0.000 0.440 223 L N 1.346 122.625 121.223 0.094 0.000 2.984 223 L HA 0.175 4.521 4.340 0.010 0.000 0.246 223 L C 1.022 177.894 176.870 0.003 0.000 1.268 223 L CA -0.384 54.463 54.840 0.010 0.000 1.054 223 L CB -0.469 41.606 42.059 0.028 0.000 1.393 223 L HN 0.123 nan 8.230 nan 0.000 0.532 224 Y N -1.155 119.172 120.300 0.045 0.000 2.403 224 Y HA -0.192 4.363 4.550 0.008 0.000 0.291 224 Y C 2.393 178.324 175.900 0.051 0.000 1.143 224 Y CA 1.146 59.276 58.100 0.050 0.000 1.257 224 Y CB -1.209 37.282 38.460 0.051 0.000 0.984 224 Y HN 0.300 nan 8.280 nan 0.000 0.550 225 T N -2.258 111.937 114.554 -0.598 0.000 3.035 225 T HA 0.114 4.471 4.350 0.010 0.000 0.268 225 T C 1.747 176.366 174.700 -0.134 0.000 1.109 225 T CA 0.688 62.547 62.100 -0.402 0.000 1.119 225 T CB -0.469 68.130 68.868 -0.448 0.000 0.900 225 T HN 0.491 nan 8.240 nan 0.000 0.503 226 A N 0.482 123.254 122.820 -0.080 0.000 2.251 226 A HA 0.500 4.826 4.320 0.010 0.000 0.209 226 A C 2.120 179.720 177.584 0.027 0.000 1.187 226 A CA -0.126 51.902 52.037 -0.015 0.000 0.823 226 A CB -0.625 18.373 19.000 -0.003 0.000 0.846 226 A HN 0.513 nan 8.150 nan 0.000 0.486 227 L N -0.231 121.023 121.223 0.052 0.000 2.017 227 L HA -0.098 4.248 4.340 0.010 0.000 0.208 227 L C -0.532 176.378 176.870 0.067 0.000 1.073 227 L CA 1.384 56.274 54.840 0.083 0.000 0.745 227 L CB -1.288 40.848 42.059 0.128 0.000 0.894 227 L HN 0.208 nan 8.230 nan 0.000 0.432 228 P HA -0.226 nan 4.420 nan 0.000 0.215 228 P C 1.407 178.728 177.300 0.035 0.000 1.153 228 P CA 1.395 64.524 63.100 0.048 0.000 0.853 228 P CB -0.020 31.707 31.700 0.044 0.000 0.788 229 K N -0.011 120.406 120.400 0.028 0.000 2.063 229 K HA -0.138 4.188 4.320 0.010 0.000 0.208 229 K C 1.950 178.566 176.600 0.025 0.000 1.048 229 K CA 1.428 57.728 56.287 0.021 0.000 0.928 229 K CB -0.505 32.003 32.500 0.014 0.000 0.713 229 K HN 0.087 nan 8.250 nan 0.000 0.442 230 I N 0.421 121.013 120.570 0.037 0.000 2.286 230 I HA -0.218 3.959 4.170 0.010 0.000 0.245 230 I C 2.731 178.873 176.117 0.041 0.000 1.104 230 I CA 0.811 62.137 61.300 0.043 0.000 1.397 230 I CB -0.370 37.670 38.000 0.067 0.000 1.072 230 I HN 0.239 nan 8.210 nan 0.000 0.417 231 R N 1.215 121.741 120.500 0.044 0.000 2.105 231 R HA -0.224 4.122 4.340 0.010 0.000 0.239 231 R C 2.168 178.484 176.300 0.027 0.000 1.135 231 R CA 1.770 57.892 56.100 0.038 0.000 0.967 231 R CB -0.068 30.255 30.300 0.038 0.000 0.861 231 R HN 0.480 nan 8.270 nan 0.000 0.442 232 Q N -0.927 118.887 119.800 0.023 0.000 2.163 232 Q HA 0.032 4.378 4.340 0.010 0.000 0.198 232 Q C 1.939 177.946 176.000 0.012 0.000 0.954 232 Q CA 1.100 56.912 55.803 0.016 0.000 0.851 232 Q CB 0.175 28.922 28.738 0.015 0.000 0.928 232 Q HN 0.390 nan 8.270 nan 0.000 0.459 233 A N -0.245 122.582 122.820 0.012 0.000 2.119 233 A HA -0.000 4.326 4.320 0.010 0.000 0.216 233 A C 0.681 178.267 177.584 0.003 0.000 1.152 233 A CA 0.280 52.320 52.037 0.005 0.000 0.708 233 A CB 0.075 19.076 19.000 0.002 0.000 0.805 233 A HN 0.343 nan 8.150 nan 0.000 0.460 234 C N -1.966 117.341 119.300 0.011 0.000 2.507 234 C HA 0.605 5.071 4.460 0.010 0.000 0.319 234 C C 1.482 176.483 174.990 0.017 0.000 1.208 234 C CA -0.744 58.281 59.018 0.012 0.000 1.619 234 C CB 1.531 29.283 27.740 0.020 0.000 2.230 234 C HN 0.675 nan 8.230 nan 0.000 0.492 235 R N 1.273 121.782 120.500 0.015 0.000 2.062 235 R HA 0.241 4.588 4.340 0.010 0.000 0.226 235 R C 0.518 176.833 176.300 0.025 0.000 1.125 235 R CA 0.780 56.890 56.100 0.016 0.000 0.966 235 R CB -0.152 30.154 30.300 0.010 0.000 0.861 235 R HN 0.763 nan 8.270 nan 0.000 0.433 236 I N 3.408 123.997 120.570 0.031 0.000 2.828 236 I HA -0.044 4.132 4.170 0.010 0.000 0.292 236 I C -1.952 174.197 176.117 0.053 0.000 1.206 236 I CA -1.263 60.063 61.300 0.043 0.000 1.420 236 I CB 0.310 38.343 38.000 0.056 0.000 1.368 236 I HN 0.070 nan 8.210 nan 0.000 0.556 237 P HA 0.152 nan 4.420 nan 0.000 0.271 237 P C -0.582 176.759 177.300 0.068 0.000 1.218 237 P CA -0.110 63.023 63.100 0.056 0.000 0.780 237 P CB 0.472 32.210 31.700 0.063 0.000 0.901 238 I N -0.422 120.174 120.570 0.044 0.000 2.441 238 I HA 0.636 4.812 4.170 0.010 0.000 0.295 238 I C -0.548 175.565 176.117 -0.006 0.000 0.994 238 I CA -1.196 60.131 61.300 0.046 0.000 1.144 238 I CB 1.902 39.944 38.000 0.071 0.000 1.314 238 I HN 0.228 nan 8.210 nan 0.000 0.445 239 M N 5.832 125.413 119.600 -0.032 0.000 2.227 239 M HA 0.682 5.168 4.480 0.010 0.000 0.335 239 M C -0.656 175.646 176.300 0.003 0.000 1.053 239 M CA -0.453 54.798 55.300 -0.081 0.000 0.973 239 M CB 1.592 34.035 32.600 -0.262 0.000 1.623 239 M HN 0.901 nan 8.290 nan 0.000 0.434 240 A N 3.793 126.668 122.820 0.091 0.000 2.354 240 A HA 0.266 4.593 4.320 0.010 0.000 0.281 240 A C -0.148 177.474 177.584 0.063 0.000 1.174 240 A CA -0.338 51.767 52.037 0.114 0.000 0.828 240 A CB 0.248 19.376 19.000 0.212 0.000 1.099 240 A HN 0.979 nan 8.150 nan 0.000 0.516 241 D N 1.429 121.830 120.400 0.003 0.000 3.013 241 D HA -0.004 4.642 4.640 0.010 0.000 0.256 241 D C 1.316 177.592 176.300 -0.039 0.000 1.573 241 D CA 0.556 54.533 54.000 -0.039 0.000 1.197 241 D CB -0.051 40.700 40.800 -0.081 0.000 1.041 241 D HN 0.501 nan 8.370 nan 0.000 0.304 242 E N 0.212 120.392 120.200 -0.034 0.000 2.209 242 E HA -0.056 4.301 4.350 0.010 0.000 0.196 242 E C 1.981 178.572 176.600 -0.015 0.000 0.993 242 E CA 0.944 57.335 56.400 -0.016 0.000 0.819 242 E CB -0.081 29.616 29.700 -0.005 0.000 0.745 242 E HN 0.038 nan 8.360 nan 0.000 0.477 243 S N -0.844 114.850 115.700 -0.010 0.000 2.522 243 S HA 0.000 4.476 4.470 0.010 0.000 0.227 243 S C 0.521 175.067 174.600 -0.090 0.000 0.986 243 S CA 0.154 58.342 58.200 -0.021 0.000 0.929 243 S CB 0.116 63.343 63.200 0.046 0.000 0.769 243 S HN 0.350 nan 8.310 nan 0.000 0.529 244 C N 1.039 120.279 119.300 -0.100 0.000 2.409 244 C HA 0.554 5.020 4.460 0.010 0.000 0.297 244 C C 1.318 176.207 174.990 -0.168 0.000 1.083 244 C CA -0.915 57.978 59.018 -0.208 0.000 1.515 244 C CB -1.530 25.994 27.740 -0.360 0.000 1.869 244 C HN 0.576 nan 8.230 nan 0.000 0.413 245 C N 3.360 122.587 119.300 -0.123 0.000 2.598 245 C HA 0.260 4.726 4.460 0.010 0.000 0.291 245 C C 1.180 176.131 174.990 -0.065 0.000 1.437 245 C CA 0.454 59.436 59.018 -0.060 0.000 1.864 245 C CB -0.915 26.813 27.740 -0.019 0.000 2.068 245 C HN 0.963 nan 8.230 nan 0.000 0.618 246 N N 0.303 118.969 118.700 -0.057 0.000 2.741 246 N HA 0.255 5.001 4.740 0.010 0.000 0.310 246 N C 0.656 176.103 175.510 -0.106 0.000 1.295 246 N CA 0.278 53.303 53.050 -0.042 0.000 0.893 246 N CB 0.148 38.669 38.487 0.057 0.000 1.247 246 N HN 0.189 nan 8.380 nan 0.000 0.596 247 S N -0.929 114.681 115.700 -0.151 0.000 2.382 247 S HA -0.135 4.341 4.470 0.010 0.000 0.228 247 S C 1.470 175.926 174.600 -0.241 0.000 1.027 247 S CA 0.691 58.743 58.200 -0.247 0.000 0.991 247 S CB -0.983 62.019 63.200 -0.330 0.000 0.823 247 S HN 0.454 nan 8.310 nan 0.000 0.469 248 F N 2.858 122.773 119.950 -0.058 0.000 2.095 248 F HA -0.057 4.476 4.527 0.010 0.000 0.298 248 F C 2.528 178.280 175.800 -0.081 0.000 1.104 248 F CA 1.487 59.458 58.000 -0.048 0.000 1.232 248 F CB -0.879 38.103 39.000 -0.028 0.000 0.987 248 F HN 0.163 nan 8.300 nan 0.000 0.475 249 D N 0.251 120.690 120.400 0.066 0.000 2.133 249 D HA -0.201 4.446 4.640 0.010 0.000 0.195 249 D C 2.345 178.568 176.300 -0.130 0.000 0.997 249 D CA 1.589 55.539 54.000 -0.084 0.000 0.840 249 D CB -0.700 40.019 40.800 -0.135 0.000 0.947 249 D HN 0.272 nan 8.370 nan 0.000 0.452 250 A N 0.870 123.572 122.820 -0.197 0.000 1.858 250 A HA -0.228 4.098 4.320 0.010 0.000 0.216 250 A C 2.160 179.760 177.584 0.026 0.000 1.190 250 A CA 1.920 53.804 52.037 -0.255 0.000 0.617 250 A CB -0.704 18.062 19.000 -0.389 0.000 0.827 250 A HN 0.265 nan 8.150 nan 0.000 0.443 251 E N -0.561 119.646 120.200 0.012 0.000 2.070 251 E HA -0.263 4.093 4.350 0.010 0.000 0.197 251 E C 2.300 178.953 176.600 0.088 0.000 1.004 251 E CA 1.498 57.934 56.400 0.059 0.000 0.805 251 E CB -0.143 29.580 29.700 0.037 0.000 0.744 251 E HN 0.558 nan 8.360 nan 0.000 0.451 252 R N -0.002 120.544 120.500 0.077 0.000 2.096 252 R HA -0.119 4.227 4.340 0.010 0.000 0.235 252 R C 2.445 178.818 176.300 0.122 0.000 1.127 252 R CA 1.148 57.303 56.100 0.092 0.000 0.968 252 R CB -0.123 30.205 30.300 0.047 0.000 0.861 252 R HN 0.254 nan 8.270 nan 0.000 0.440 253 L N 0.087 121.378 121.223 0.113 0.000 2.056 253 L HA -0.149 4.197 4.340 0.010 0.000 0.207 253 L C 2.324 179.307 176.870 0.188 0.000 1.078 253 L CA 1.060 56.009 54.840 0.182 0.000 0.749 253 L CB -0.276 41.921 42.059 0.230 0.000 0.901 253 L HN 0.238 nan 8.230 nan 0.000 0.433 254 I N -0.488 120.198 120.570 0.193 0.000 2.179 254 I HA -0.342 3.835 4.170 0.010 0.000 0.242 254 I C 2.661 178.839 176.117 0.101 0.000 1.088 254 I CA 1.270 62.652 61.300 0.138 0.000 1.357 254 I CB -0.235 37.848 38.000 0.138 0.000 1.051 254 I HN 0.324 nan 8.210 nan 0.000 0.409 255 Q N 1.116 120.978 119.800 0.104 0.000 2.112 255 Q HA -0.216 4.130 4.340 0.010 0.000 0.206 255 Q C 1.900 177.952 176.000 0.087 0.000 0.987 255 Q CA 2.014 57.870 55.803 0.089 0.000 0.858 255 Q CB -0.146 28.649 28.738 0.095 0.000 0.905 255 Q HN 0.762 nan 8.270 nan 0.000 0.420 256 I N -2.962 117.672 120.570 0.106 0.000 3.904 256 I HA 0.186 4.362 4.170 0.010 0.000 0.333 256 I C -0.625 175.543 176.117 0.085 0.000 1.361 256 I CA -0.233 61.125 61.300 0.096 0.000 1.116 256 I CB -0.035 38.037 38.000 0.119 0.000 1.028 256 I HN 0.114 nan 8.210 nan 0.000 0.398 257 Q N 1.285 121.133 119.800 0.080 0.000 2.443 257 Q HA -0.240 4.106 4.340 0.010 0.000 0.337 257 Q C 1.230 177.272 176.000 0.070 0.000 1.401 257 Q CA 0.408 56.248 55.803 0.062 0.000 0.943 257 Q CB -0.928 27.837 28.738 0.044 0.000 1.177 257 Q HN 0.816 nan 8.270 nan 0.000 0.394 258 A N -0.716 122.165 122.820 0.101 0.000 2.021 258 A HA 0.172 4.498 4.320 0.010 0.000 0.216 258 A C 0.911 178.550 177.584 0.091 0.000 1.163 258 A CA 1.230 53.337 52.037 0.118 0.000 0.676 258 A CB 0.252 19.365 19.000 0.187 0.000 0.818 258 A HN 0.991 nan 8.150 nan 0.000 0.453 259 C N -4.073 115.262 119.300 0.058 0.000 3.321 259 C HA 0.612 5.079 4.460 0.010 0.000 0.329 259 C C 0.089 175.044 174.990 -0.057 0.000 1.394 259 C CA -0.408 58.622 59.018 0.020 0.000 1.291 259 C CB 0.725 28.497 27.740 0.053 0.000 1.606 259 C HN 0.300 nan 8.230 nan 0.000 0.463 260 D N 0.886 121.244 120.400 -0.071 0.000 2.277 260 D HA 0.128 4.775 4.640 0.010 0.000 0.209 260 D C 0.853 177.042 176.300 -0.186 0.000 0.970 260 D CA 1.504 55.447 54.000 -0.095 0.000 0.874 260 D CB 0.533 41.311 40.800 -0.038 0.000 0.982 260 D HN 0.892 nan 8.370 nan 0.000 0.504 261 S N -0.644 114.919 115.700 -0.228 0.000 2.638 261 S HA 0.593 5.069 4.470 0.010 0.000 0.274 261 S C -1.047 173.400 174.600 -0.256 0.000 1.157 261 S CA -0.935 57.080 58.200 -0.308 0.000 0.826 261 S CB 1.641 64.724 63.200 -0.195 0.000 1.139 261 S HN -0.151 nan 8.310 nan 0.000 0.474 262 F N 1.490 121.395 119.950 -0.075 0.000 2.470 262 F HA 0.611 5.144 4.527 0.010 0.000 0.329 262 F C 0.490 176.228 175.800 -0.103 0.000 1.072 262 F CA -1.487 56.467 58.000 -0.076 0.000 0.989 262 F CB 1.265 40.236 39.000 -0.049 0.000 1.193 262 F HN 0.680 nan 8.300 nan 0.000 0.481 263 N N 2.606 121.377 118.700 0.120 0.000 2.558 263 N HA 0.249 4.996 4.740 0.010 0.000 0.242 263 N C -1.573 173.944 175.510 0.011 0.000 0.979 263 N CA -0.404 52.654 53.050 0.014 0.000 0.931 263 N CB 0.734 39.190 38.487 -0.052 0.000 1.122 263 N HN 0.561 nan 8.380 nan 0.000 0.508 264 L N 3.459 124.702 121.223 0.034 0.000 2.305 264 L HA 0.467 4.813 4.340 0.010 0.000 0.281 264 L C -0.522 176.370 176.870 0.036 0.000 1.085 264 L CA 0.222 55.076 54.840 0.024 0.000 0.813 264 L CB 0.321 42.409 42.059 0.048 0.000 1.157 264 L HN 0.381 nan 8.230 nan 0.000 0.436 265 K N 5.676 126.095 120.400 0.032 0.000 2.507 265 K HA 0.311 4.637 4.320 0.010 0.000 0.251 265 K C 0.516 177.171 176.600 0.092 0.000 0.943 265 K CA -0.679 55.644 56.287 0.061 0.000 0.794 265 K CB 2.057 34.589 32.500 0.054 0.000 1.188 265 K HN 0.593 nan 8.250 nan 0.000 0.428 266 L N 0.783 122.049 121.223 0.071 0.000 2.127 266 L HA -0.230 4.116 4.340 0.010 0.000 0.211 266 L C 2.048 178.979 176.870 0.101 0.000 1.089 266 L CA 1.536 56.411 54.840 0.060 0.000 0.757 266 L CB -0.634 41.437 42.059 0.020 0.000 0.899 266 L HN 0.687 nan 8.230 nan 0.000 0.434 267 S N 0.160 115.965 115.700 0.175 0.000 2.370 267 S HA -0.214 4.262 4.470 0.010 0.000 0.226 267 S C 1.865 176.605 174.600 0.232 0.000 1.033 267 S CA 1.192 59.517 58.200 0.208 0.000 1.011 267 S CB -0.320 63.105 63.200 0.376 0.000 0.852 267 S HN 0.443 nan 8.310 nan 0.000 0.457 268 K N 1.588 122.144 120.400 0.261 0.000 2.155 268 K HA 0.037 4.364 4.320 0.010 0.000 0.203 268 K C 2.155 178.805 176.600 0.083 0.000 1.052 268 K CA 1.319 57.711 56.287 0.174 0.000 0.948 268 K CB -0.201 32.377 32.500 0.130 0.000 0.728 268 K HN 0.581 nan 8.250 nan 0.000 0.448 269 S N -0.151 115.588 115.700 0.064 0.000 2.605 269 S HA 0.329 4.805 4.470 0.010 0.000 0.217 269 S C 0.876 175.501 174.600 0.041 0.000 0.958 269 S CA 0.154 58.372 58.200 0.031 0.000 0.919 269 S CB 0.495 63.700 63.200 0.009 0.000 0.780 269 S HN 0.270 nan 8.310 nan 0.000 0.507 270 A N -0.368 122.484 122.820 0.055 0.000 2.905 270 A HA 0.277 4.603 4.320 0.010 0.000 0.260 270 A C 1.178 178.807 177.584 0.075 0.000 1.398 270 A CA 0.631 52.700 52.037 0.054 0.000 0.840 270 A CB -1.902 17.120 19.000 0.036 0.000 1.059 270 A HN 2.327 nan 8.150 nan 0.000 0.647 271 G N -2.537 106.306 108.800 0.072 0.000 2.343 271 G HA2 0.242 4.208 3.960 0.010 0.000 0.562 271 G HA3 0.242 4.208 3.960 0.010 0.000 0.562 271 G C 0.382 175.308 174.900 0.043 0.000 1.269 271 G CA -0.208 44.942 45.100 0.083 0.000 1.011 271 G HN 0.898 nan 8.290 nan 0.000 0.498 272 I N 0.649 121.222 120.570 0.005 0.000 2.286 272 I HA -0.096 4.080 4.170 0.010 0.000 0.245 272 I C 3.062 179.143 176.117 -0.061 0.000 1.104 272 I CA 2.026 63.234 61.300 -0.153 0.000 1.397 272 I CB -0.512 37.131 38.000 -0.594 0.000 1.072 272 I HN 0.678 nan 8.210 nan 0.000 0.417 273 T N 0.515 115.147 114.554 0.130 0.000 2.624 273 T HA -0.280 4.076 4.350 0.010 0.000 0.268 273 T C 1.701 176.440 174.700 0.065 0.000 1.041 273 T CA 2.299 64.507 62.100 0.180 0.000 1.159 273 T CB -0.487 68.514 68.868 0.222 0.000 0.863 273 T HN 0.306 nan 8.240 nan 0.000 0.434 274 N N 0.700 119.425 118.700 0.042 0.000 2.354 274 N HA 0.118 4.865 4.740 0.010 0.000 0.179 274 N C 1.852 177.346 175.510 -0.026 0.000 1.021 274 N CA 0.861 53.908 53.050 -0.004 0.000 0.887 274 N CB -0.318 38.167 38.487 -0.003 0.000 0.974 274 N HN 0.354 nan 8.380 nan 0.000 0.437 275 A N 0.557 123.367 122.820 -0.016 0.000 1.940 275 A HA -0.102 4.224 4.320 0.010 0.000 0.219 275 A C 2.122 179.692 177.584 -0.024 0.000 1.176 275 A CA 0.972 52.996 52.037 -0.023 0.000 0.631 275 A CB -0.770 18.221 19.000 -0.015 0.000 0.814 275 A HN 0.367 nan 8.150 nan 0.000 0.446 276 L N -0.399 120.809 121.223 -0.024 0.000 2.083 276 L HA -0.217 4.129 4.340 0.010 0.000 0.209 276 L C 2.407 179.264 176.870 -0.022 0.000 1.083 276 L CA 1.224 56.053 54.840 -0.018 0.000 0.752 276 L CB -0.660 41.392 42.059 -0.011 0.000 0.899 276 L HN 0.411 nan 8.230 nan 0.000 0.433 277 N N 0.453 119.130 118.700 -0.038 0.000 2.084 277 N HA -0.151 4.595 4.740 0.010 0.000 0.190 277 N C 1.921 177.395 175.510 -0.060 0.000 1.030 277 N CA 1.408 54.421 53.050 -0.061 0.000 0.849 277 N CB -0.187 38.238 38.487 -0.103 0.000 1.012 277 N HN 0.310 nan 8.380 nan 0.000 0.423 278 I N 1.070 121.599 120.570 -0.068 0.000 2.208 278 I HA -0.259 3.917 4.170 0.010 0.000 0.245 278 I C 2.048 178.178 176.117 0.022 0.000 1.097 278 I CA 0.949 62.210 61.300 -0.065 0.000 1.363 278 I CB -0.217 37.711 38.000 -0.119 0.000 1.051 278 I HN 0.069 nan 8.210 nan 0.000 0.413 279 I N 0.267 120.848 120.570 0.018 0.000 2.226 279 I HA -0.300 3.877 4.170 0.010 0.000 0.245 279 I C 2.753 178.883 176.117 0.022 0.000 1.100 279 I CA 1.174 62.497 61.300 0.038 0.000 1.374 279 I CB -0.319 37.696 38.000 0.024 0.000 1.057 279 I HN 0.156 nan 8.210 nan 0.000 0.413 280 R N 1.399 121.899 120.500 0.000 0.000 2.080 280 R HA -0.174 4.172 4.340 0.010 0.000 0.236 280 R C 2.198 178.490 176.300 -0.014 0.000 1.137 280 R CA 1.750 57.841 56.100 -0.015 0.000 0.943 280 R CB -0.623 29.663 30.300 -0.023 0.000 0.846 280 R HN 0.254 nan 8.270 nan 0.000 0.431 281 L N -0.121 121.106 121.223 0.007 0.000 2.012 281 L HA -0.192 4.154 4.340 0.010 0.000 0.210 281 L C 2.610 179.509 176.870 0.050 0.000 1.073 281 L CA 1.557 56.416 54.840 0.032 0.000 0.748 281 L CB -0.760 41.334 42.059 0.059 0.000 0.891 281 L HN 0.402 nan 8.230 nan 0.000 0.431 282 A N -0.332 122.553 122.820 0.109 0.000 1.940 282 A HA -0.246 4.081 4.320 0.010 0.000 0.219 282 A C 2.156 179.701 177.584 -0.064 0.000 1.176 282 A CA 1.868 53.937 52.037 0.052 0.000 0.631 282 A CB -0.460 18.614 19.000 0.124 0.000 0.814 282 A HN 0.486 nan 8.150 nan 0.000 0.446 283 E N -0.526 119.633 120.200 -0.068 0.000 2.017 283 E HA -0.233 4.123 4.350 0.010 0.000 0.193 283 E C 2.269 178.692 176.600 -0.297 0.000 0.997 283 E CA 1.431 57.748 56.400 -0.137 0.000 0.804 283 E CB -0.240 29.409 29.700 -0.086 0.000 0.757 283 E HN 0.724 nan 8.360 nan 0.000 0.448 284 Q N -0.434 119.238 119.800 -0.214 0.000 2.308 284 Q HA -0.128 4.218 4.340 0.010 0.000 0.209 284 Q C 1.354 177.158 176.000 -0.326 0.000 0.985 284 Q CA 1.207 56.864 55.803 -0.243 0.000 0.881 284 Q CB 0.043 28.721 28.738 -0.100 0.000 0.917 284 Q HN 0.168 nan 8.270 nan 0.000 0.443 285 A N -0.600 122.071 122.820 -0.248 0.000 2.535 285 A HA 0.079 4.405 4.320 0.010 0.000 0.273 285 A C -0.586 176.960 177.584 -0.064 0.000 1.267 285 A CA -0.406 51.564 52.037 -0.111 0.000 0.940 285 A CB -0.012 18.965 19.000 -0.038 0.000 1.101 285 A HN 0.394 nan 8.150 nan 0.000 0.521 286 H N -1.201 117.848 119.070 -0.035 0.000 2.655 286 H HA -0.163 4.397 4.556 0.007 0.000 0.313 286 H C -0.188 175.100 175.328 -0.068 0.000 1.141 286 H CA 1.274 57.297 56.048 -0.041 0.000 1.138 286 H CB -1.615 28.129 29.762 -0.030 0.000 1.446 286 H HN 0.571 nan 8.280 nan 0.000 0.415 287 M N 2.063 121.627 119.600 -0.060 0.000 2.149 287 M HA 0.253 4.739 4.480 0.010 0.000 0.342 287 M C -2.030 174.201 176.300 -0.115 0.000 1.068 287 M CA -1.507 53.710 55.300 -0.139 0.000 0.991 287 M CB 1.907 34.310 32.600 -0.329 0.000 1.596 287 M HN -0.135 nan 8.290 nan 0.000 0.439 288 P HA 0.105 nan 4.420 nan 0.000 0.268 288 P C -1.004 176.276 177.300 -0.033 0.000 1.205 288 P CA -0.172 62.906 63.100 -0.037 0.000 0.771 288 P CB 0.730 32.480 31.700 0.082 0.000 0.858 289 V N 3.747 123.644 119.914 -0.029 0.000 2.555 289 V HA 0.319 4.445 4.120 0.010 0.000 0.302 289 V C 0.281 176.369 176.094 -0.009 0.000 1.038 289 V CA -0.538 61.771 62.300 0.015 0.000 0.887 289 V CB 1.641 33.488 31.823 0.041 0.000 0.991 289 V HN 0.543 nan 8.190 nan 0.000 0.434 290 Q N 3.138 122.946 119.800 0.014 0.000 2.307 290 Q HA 0.604 4.950 4.340 0.010 0.000 0.262 290 Q C -1.461 174.517 176.000 -0.036 0.000 0.961 290 Q CA -0.485 55.293 55.803 -0.042 0.000 0.882 290 Q CB 1.982 30.698 28.738 -0.038 0.000 1.264 290 Q HN 0.590 nan 8.270 nan 0.000 0.446 291 V N 3.945 123.825 119.914 -0.057 0.000 2.465 291 V HA 0.672 4.798 4.120 0.010 0.000 0.279 291 V C 0.621 176.838 176.094 0.205 0.000 1.045 291 V CA 0.219 62.596 62.300 0.128 0.000 0.938 291 V CB 0.925 32.934 31.823 0.309 0.000 0.986 291 V HN 0.952 nan 8.190 nan 0.000 0.467 292 G N 2.472 111.417 108.800 0.242 0.000 3.107 292 G HA2 0.911 4.877 3.960 0.010 0.000 0.233 292 G HA3 0.911 4.877 3.960 0.010 0.000 0.233 292 G C -0.288 174.757 174.900 0.242 0.000 1.168 292 G CA -0.109 45.172 45.100 0.302 0.000 0.801 292 G HN 1.173 nan 8.290 nan 0.000 0.605 293 G N -2.217 106.631 108.800 0.080 0.000 2.348 293 G HA2 0.501 4.467 3.960 0.010 0.000 0.296 293 G HA3 0.501 4.467 3.960 0.010 0.000 0.296 293 G C -1.029 173.720 174.900 -0.250 0.000 1.258 293 G CA -0.389 44.643 45.100 -0.113 0.000 0.868 293 G HN 0.427 nan 8.290 nan 0.000 0.488 294 F N -1.317 118.705 119.950 0.119 0.000 2.186 294 F HA 0.601 5.134 4.527 0.010 0.000 0.195 294 F C 1.225 177.182 175.800 0.262 0.000 1.284 294 F CA -0.259 57.844 58.000 0.172 0.000 1.259 294 F CB 0.020 39.155 39.000 0.226 0.000 1.795 294 F HN 0.157 nan 8.300 nan 0.000 0.270 295 L N 0.695 122.229 121.223 0.519 0.000 3.154 295 L HA 0.309 4.656 4.340 0.010 0.000 0.266 295 L C -0.673 176.506 176.870 0.515 0.000 1.300 295 L CA -0.000 55.105 54.840 0.442 0.000 1.028 295 L CB -0.586 41.679 42.059 0.344 0.000 1.412 295 L HN 0.123 nan 8.230 nan 0.000 0.564 296 E N -0.244 120.223 120.200 0.446 0.000 2.436 296 E HA 0.186 4.543 4.350 0.010 0.000 0.262 296 E C 0.864 177.748 176.600 0.473 0.000 1.063 296 E CA 0.228 56.829 56.400 0.334 0.000 0.944 296 E CB 0.468 30.132 29.700 -0.061 0.000 0.950 296 E HN 0.351 nan 8.360 nan 0.000 0.444 297 S N 1.835 117.757 115.700 0.370 0.000 2.640 297 S HA 0.163 4.639 4.470 0.010 0.000 0.262 297 S C 0.957 175.616 174.600 0.097 0.000 1.232 297 S CA -0.482 57.785 58.200 0.113 0.000 0.988 297 S CB 0.695 64.065 63.200 0.285 0.000 1.034 297 S HN 0.520 nan 8.310 nan 0.000 0.569 298 R N -0.563 119.904 120.500 -0.055 0.000 2.249 298 R HA -0.019 4.328 4.340 0.010 0.000 0.230 298 R C 2.044 178.336 176.300 -0.013 0.000 1.121 298 R CA 0.946 57.052 56.100 0.011 0.000 0.997 298 R CB -0.794 29.492 30.300 -0.023 0.000 0.867 298 R HN 0.651 nan 8.270 nan 0.000 0.465 299 L N -0.218 120.967 121.223 -0.062 0.000 2.044 299 L HA -0.018 4.328 4.340 0.010 0.000 0.205 299 L C 2.261 179.112 176.870 -0.032 0.000 1.075 299 L CA 1.746 56.511 54.840 -0.124 0.000 0.747 299 L CB -0.569 41.330 42.059 -0.268 0.000 0.903 299 L HN 0.156 nan 8.230 nan 0.000 0.435 300 G N -0.697 108.108 108.800 0.009 0.000 2.421 300 G HA2 -0.296 3.670 3.960 0.010 0.000 0.216 300 G HA3 -0.296 3.670 3.960 0.010 0.000 0.216 300 G C 1.301 176.073 174.900 -0.213 0.000 1.171 300 G CA 0.883 45.933 45.100 -0.084 0.000 0.775 300 G HN 0.390 nan 8.290 nan 0.000 0.543 301 F N 1.306 121.170 119.950 -0.144 0.000 2.451 301 F HA 0.044 4.577 4.527 0.010 0.000 0.299 301 F C 2.936 178.490 175.800 -0.410 0.000 1.101 301 F CA 1.279 59.066 58.000 -0.355 0.000 1.436 301 F CB -0.257 38.514 39.000 -0.383 0.000 1.074 301 F HN 0.032 nan 8.300 nan 0.000 0.553 302 T N -0.363 114.144 114.554 -0.078 0.000 2.777 302 T HA -0.147 4.209 4.350 0.010 0.000 0.266 302 T C 2.374 177.097 174.700 0.038 0.000 1.040 302 T CA 1.193 63.251 62.100 -0.069 0.000 1.141 302 T CB -0.509 68.352 68.868 -0.011 0.000 0.868 302 T HN 0.288 nan 8.240 nan 0.000 0.444 303 A N 1.751 124.593 122.820 0.038 0.000 1.865 303 A HA 0.026 4.352 4.320 0.010 0.000 0.217 303 A C 2.671 180.270 177.584 0.025 0.000 1.191 303 A CA 2.119 54.196 52.037 0.066 0.000 0.623 303 A CB -1.321 17.682 19.000 0.004 0.000 0.826 303 A HN 0.508 nan 8.150 nan 0.000 0.444 304 A N -0.205 122.556 122.820 -0.098 0.000 1.892 304 A HA 0.023 4.350 4.320 0.010 0.000 0.218 304 A C 2.543 180.132 177.584 0.008 0.000 1.188 304 A CA 2.717 54.708 52.037 -0.077 0.000 0.631 304 A CB -1.178 17.690 19.000 -0.221 0.000 0.822 304 A HN 1.235 nan 8.150 nan 0.000 0.447 305 A N -1.620 121.091 122.820 -0.183 0.000 1.933 305 A HA -0.184 4.142 4.320 0.010 0.000 0.218 305 A C 2.051 179.623 177.584 -0.020 0.000 1.175 305 A CA 1.564 53.568 52.037 -0.055 0.000 0.628 305 A CB -0.915 17.949 19.000 -0.226 0.000 0.814 305 A HN 0.689 nan 8.150 nan 0.000 0.444 306 H N -0.692 118.398 119.070 0.034 0.000 2.353 306 H HA -0.097 4.465 4.556 0.010 0.000 0.300 306 H C 2.303 177.700 175.328 0.115 0.000 1.090 306 H CA 1.888 58.002 56.048 0.110 0.000 1.327 306 H CB -0.352 29.482 29.762 0.120 0.000 1.383 306 H HN 0.296 nan 8.280 nan 0.000 0.508 307 V N 1.130 121.164 119.914 0.200 0.000 2.427 307 V HA -0.207 3.919 4.120 0.010 0.000 0.248 307 V C 2.762 178.946 176.094 0.151 0.000 1.051 307 V CA 1.312 63.692 62.300 0.133 0.000 1.048 307 V CB -0.945 30.923 31.823 0.075 0.000 0.666 307 V HN 0.450 nan 8.190 nan 0.000 0.456 308 A N -0.398 122.543 122.820 0.202 0.000 2.076 308 A HA -0.114 4.212 4.320 0.010 0.000 0.220 308 A C 1.957 179.652 177.584 0.185 0.000 1.160 308 A CA 1.408 53.602 52.037 0.261 0.000 0.653 308 A CB -0.481 18.791 19.000 0.454 0.000 0.801 308 A HN 0.563 nan 8.150 nan 0.000 0.455 309 L N -0.611 120.682 121.223 0.116 0.000 2.629 309 L HA 0.072 4.418 4.340 0.010 0.000 0.230 309 L C 1.487 178.414 176.870 0.095 0.000 1.151 309 L CA -0.225 54.650 54.840 0.059 0.000 0.924 309 L CB 0.318 42.342 42.059 -0.057 0.000 1.137 309 L HN 0.170 nan 8.230 nan 0.000 0.457 310 V N -1.694 118.282 119.914 0.104 0.000 3.052 310 V HA 0.023 4.149 4.120 0.010 0.000 0.254 310 V C 0.904 177.032 176.094 0.057 0.000 1.100 310 V CA 0.728 63.080 62.300 0.087 0.000 1.112 310 V CB 0.489 32.355 31.823 0.072 0.000 0.738 310 V HN 0.433 nan 8.190 nan 0.000 0.469 311 S N -1.373 114.358 115.700 0.052 0.000 2.535 311 S HA 0.391 4.867 4.470 0.010 0.000 0.272 311 S C -0.023 174.592 174.600 0.024 0.000 1.149 311 S CA -0.697 57.522 58.200 0.031 0.000 0.888 311 S CB 1.903 65.115 63.200 0.020 0.000 1.110 311 S HN 0.096 nan 8.310 nan 0.000 0.463 312 K N 1.718 122.125 120.400 0.011 0.000 2.504 312 K HA 0.089 4.415 4.320 0.010 0.000 0.195 312 K C 1.702 178.288 176.600 -0.023 0.000 1.036 312 K CA 1.020 57.308 56.287 0.001 0.000 0.984 312 K CB -0.143 32.358 32.500 0.002 0.000 0.788 312 K HN 0.616 nan 8.250 nan 0.000 0.488 313 T N 0.051 114.591 114.554 -0.024 0.000 3.023 313 T HA 0.117 4.474 4.350 0.010 0.000 0.266 313 T C 0.409 175.063 174.700 -0.078 0.000 1.093 313 T CA 0.203 62.277 62.100 -0.044 0.000 1.129 313 T CB 0.001 68.849 68.868 -0.033 0.000 0.899 313 T HN 0.037 nan 8.240 nan 0.000 0.491 314 I N 1.858 122.391 120.570 -0.062 0.000 2.396 314 I HA 0.167 4.343 4.170 0.010 0.000 0.289 314 I C 1.138 177.124 176.117 -0.219 0.000 1.056 314 I CA -0.461 60.770 61.300 -0.115 0.000 1.365 314 I CB 0.875 38.864 38.000 -0.018 0.000 1.407 314 I HN 0.378 nan 8.210 nan 0.000 0.509 315 C N 3.381 122.387 119.300 -0.490 0.000 4.150 315 C HA 0.351 4.818 4.460 0.010 0.000 0.330 315 C C -0.331 174.067 174.990 -0.987 0.000 1.905 315 C CA -0.585 58.064 59.018 -0.614 0.000 1.724 315 C CB -1.224 26.182 27.740 -0.556 0.000 3.096 315 C HN 0.565 nan 8.230 nan 0.000 0.601 316 Y N 0.476 120.301 120.300 -0.791 0.000 2.485 316 Y HA 0.726 5.281 4.550 0.009 0.000 0.345 316 Y C -0.552 174.717 175.900 -1.051 0.000 0.998 316 Y CA -1.053 56.656 58.100 -0.652 0.000 1.059 316 Y CB 1.026 39.363 38.460 -0.205 0.000 1.234 316 Y HN 0.209 nan 8.280 nan 0.000 0.461 317 Y N 0.454 120.710 120.300 -0.073 0.000 2.421 317 Y HA 0.407 4.963 4.550 0.011 0.000 0.339 317 Y C -0.896 174.739 175.900 -0.441 0.000 0.996 317 Y CA -1.352 56.466 58.100 -0.469 0.000 1.046 317 Y CB 1.982 40.021 38.460 -0.701 0.000 1.226 317 Y HN 0.490 nan 8.280 nan 0.000 0.445 318 D N 2.611 122.791 120.400 -0.367 0.000 2.412 318 D HA 0.326 4.972 4.640 0.010 0.000 0.276 318 D C -1.267 175.078 176.300 0.075 0.000 1.196 318 D CA -0.321 53.606 54.000 -0.121 0.000 0.905 318 D CB 0.065 40.852 40.800 -0.021 0.000 1.081 318 D HN 0.315 nan 8.370 nan 0.000 0.502 319 F N 1.468 121.385 119.950 -0.055 0.000 2.908 319 F HA 0.187 4.721 4.527 0.010 0.000 0.328 319 F C 1.315 176.783 175.800 -0.554 0.000 1.211 319 F CA -0.832 56.940 58.000 -0.381 0.000 1.291 319 F CB 0.265 39.177 39.000 -0.146 0.000 0.962 319 F HN 0.268 nan 8.300 nan 0.000 0.505 320 D N -1.455 118.745 120.400 -0.333 0.000 2.216 320 D HA -0.121 4.525 4.640 0.010 0.000 0.208 320 D C 1.766 177.728 176.300 -0.564 0.000 0.960 320 D CA 1.368 55.105 54.000 -0.438 0.000 0.861 320 D CB -1.055 39.332 40.800 -0.689 0.000 0.985 320 D HN 0.259 nan 8.370 nan 0.000 0.493 321 T N -0.543 113.684 114.554 -0.545 0.000 2.760 321 T HA -0.139 4.217 4.350 0.010 0.000 0.269 321 T C -0.787 173.697 174.700 -0.361 0.000 1.047 321 T CA 1.269 63.128 62.100 -0.402 0.000 1.139 321 T CB -1.672 67.062 68.868 -0.223 0.000 0.855 321 T HN 0.138 nan 8.240 nan 0.000 0.471 322 P HA 0.050 nan 4.420 nan 0.000 0.218 322 P C 1.501 178.415 177.300 -0.645 0.000 1.148 322 P CA 0.766 63.306 63.100 -0.933 0.000 0.822 322 P CB -0.359 30.938 31.700 -0.671 0.000 0.784 323 L N -2.156 118.782 121.223 -0.476 0.000 2.456 323 L HA -0.037 4.309 4.340 0.010 0.000 0.224 323 L C 2.055 178.913 176.870 -0.021 0.000 1.148 323 L CA 1.040 55.731 54.840 -0.248 0.000 0.825 323 L CB -0.834 41.159 42.059 -0.109 0.000 0.937 323 L HN 0.049 nan 8.230 nan 0.000 0.450 324 M N -1.431 118.173 119.600 0.008 0.000 2.495 324 M HA 0.115 4.602 4.480 0.010 0.000 0.237 324 M C -0.136 176.322 176.300 0.265 0.000 1.131 324 M CA 0.023 55.405 55.300 0.137 0.000 1.032 324 M CB 0.244 32.885 32.600 0.068 0.000 1.513 324 M HN -0.070 nan 8.290 nan 0.000 0.488 325 F N 1.491 121.414 119.950 -0.045 0.000 2.518 325 F HA 0.040 4.574 4.527 0.010 0.000 0.359 325 F C 1.618 177.411 175.800 -0.011 0.000 1.118 325 F CA -0.278 57.709 58.000 -0.022 0.000 1.287 325 F CB 0.238 39.224 39.000 -0.024 0.000 1.132 325 F HN 0.083 nan 8.300 nan 0.000 0.587 326 E N 1.095 121.366 120.200 0.119 0.000 2.204 326 E HA 0.113 4.470 4.350 0.010 0.000 0.194 326 E C -0.184 176.470 176.600 0.090 0.000 0.989 326 E CA 0.809 57.254 56.400 0.075 0.000 0.824 326 E CB 0.243 29.962 29.700 0.032 0.000 0.756 326 E HN 0.556 nan 8.360 nan 0.000 0.477 327 A N 0.660 123.558 122.820 0.131 0.000 2.517 327 A HA 0.226 4.552 4.320 0.010 0.000 0.297 327 A C -1.705 175.966 177.584 0.145 0.000 1.050 327 A CA -0.785 51.314 52.037 0.103 0.000 0.694 327 A CB 1.496 20.537 19.000 0.067 0.000 1.277 327 A HN -0.013 nan 8.150 nan 0.000 0.400 328 D N 3.573 124.011 120.400 0.062 0.000 2.428 328 D HA 0.410 5.056 4.640 0.010 0.000 0.221 328 D C -1.456 174.805 176.300 -0.066 0.000 1.123 328 D CA -1.477 52.532 54.000 0.015 0.000 0.869 328 D CB 1.259 42.034 40.800 -0.041 0.000 1.032 328 D HN 0.265 nan 8.370 nan 0.000 0.506 329 P HA 0.057 nan 4.420 nan 0.000 0.255 329 P C 0.119 177.305 177.300 -0.191 0.000 1.248 329 P CA -0.158 62.714 63.100 -0.381 0.000 0.807 329 P CB 0.488 31.526 31.700 -1.104 0.000 1.150 330 V N 1.470 121.296 119.914 -0.147 0.000 2.546 330 V HA 0.235 4.362 4.120 0.010 0.000 0.284 330 V C 0.806 176.780 176.094 -0.200 0.000 1.050 330 V CA -0.529 61.623 62.300 -0.246 0.000 0.981 330 V CB 1.236 32.906 31.823 -0.255 0.000 0.990 330 V HN 0.029 nan 8.190 nan 0.000 0.474 331 R N 2.918 123.267 120.500 -0.252 0.000 2.338 331 R HA 0.601 4.947 4.340 0.010 0.000 0.317 331 R C 0.673 176.863 176.300 -0.183 0.000 0.968 331 R CA 0.760 56.756 56.100 -0.173 0.000 0.849 331 R CB 0.959 31.172 30.300 -0.145 0.000 1.128 331 R HN 1.067 nan 8.270 nan 0.000 0.448 332 G N 2.689 111.418 108.800 -0.118 0.000 2.527 332 G HA2 0.004 3.970 3.960 0.010 0.000 0.268 332 G HA3 0.004 3.970 3.960 0.010 0.000 0.268 332 G C 0.383 175.224 174.900 -0.098 0.000 1.175 332 G CA -0.328 44.714 45.100 -0.096 0.000 0.962 332 G HN 1.530 nan 8.290 nan 0.000 0.560 333 G N -1.037 107.712 108.800 -0.086 0.000 2.804 333 G HA2 0.242 4.209 3.960 0.010 0.000 0.230 333 G HA3 0.242 4.209 3.960 0.010 0.000 0.230 333 G C 0.566 175.422 174.900 -0.073 0.000 1.386 333 G CA 0.775 45.830 45.100 -0.076 0.000 0.875 333 G HN 2.470 nan 8.290 nan 0.000 0.557 334 I N -1.874 118.636 120.570 -0.101 0.000 2.872 334 I HA 0.497 4.673 4.170 0.010 0.000 0.291 334 I C 0.861 176.912 176.117 -0.110 0.000 1.216 334 I CA -0.402 60.804 61.300 -0.157 0.000 1.424 334 I CB 0.830 38.676 38.000 -0.257 0.000 1.351 334 I HN 1.166 nan 8.210 nan 0.000 0.592 335 V N 6.735 126.571 119.914 -0.130 0.000 2.495 335 V HA 0.453 4.579 4.120 0.010 0.000 0.298 335 V C -0.956 175.090 176.094 -0.080 0.000 1.031 335 V CA -0.561 61.722 62.300 -0.028 0.000 0.871 335 V CB 1.399 33.211 31.823 -0.018 0.000 0.988 335 V HN 0.655 nan 8.190 nan 0.000 0.432 336 Y N 5.359 125.638 120.300 -0.034 0.000 2.365 336 Y HA 0.477 5.033 4.550 0.011 0.000 0.340 336 Y C 0.881 176.761 175.900 -0.033 0.000 1.016 336 Y CA 0.005 58.099 58.100 -0.011 0.000 1.196 336 Y CB 1.072 39.548 38.460 0.027 0.000 1.167 336 Y HN 0.687 nan 8.280 nan 0.000 0.509 337 Q N 1.862 121.690 119.800 0.046 0.000 2.364 337 Q HA 0.311 4.657 4.340 0.010 0.000 0.204 337 Q C -0.613 175.361 176.000 -0.044 0.000 1.002 337 Q CA -1.235 54.563 55.803 -0.008 0.000 1.012 337 Q CB 0.947 29.659 28.738 -0.043 0.000 1.188 337 Q HN 0.583 nan 8.270 nan 0.000 0.522 338 Q N 0.260 120.012 119.800 -0.080 0.000 2.394 338 Q HA 0.218 4.564 4.340 0.010 0.000 0.248 338 Q C -0.547 175.361 176.000 -0.154 0.000 0.992 338 Q CA -0.115 55.604 55.803 -0.140 0.000 0.888 338 Q CB 0.593 29.263 28.738 -0.114 0.000 1.257 338 Q HN 0.545 nan 8.270 nan 0.000 0.462 339 R N 0.068 120.423 120.500 -0.243 0.000 3.954 339 R HA -0.204 4.142 4.340 0.010 0.000 0.422 339 R C 0.732 176.964 176.300 -0.114 0.000 1.091 339 R CA 0.427 56.418 56.100 -0.182 0.000 1.168 339 R CB -2.334 27.915 30.300 -0.084 0.000 1.752 339 R HN 1.240 nan 8.270 nan 0.000 0.547 340 G N 0.418 109.123 108.800 -0.159 0.000 2.160 340 G HA2 -0.312 3.654 3.960 0.010 0.000 0.251 340 G HA3 -0.312 3.654 3.960 0.010 0.000 0.251 340 G C 0.232 175.193 174.900 0.102 0.000 1.008 340 G CA 0.347 45.550 45.100 0.173 0.000 0.724 340 G HN 0.393 nan 8.290 nan 0.000 0.514 341 I N 1.360 121.926 120.570 -0.007 0.000 2.496 341 I HA 0.250 4.426 4.170 0.010 0.000 0.285 341 I C 0.665 176.713 176.117 -0.115 0.000 1.080 341 I CA -0.437 60.823 61.300 -0.067 0.000 1.404 341 I CB 0.668 38.622 38.000 -0.076 0.000 1.403 341 I HN -0.059 nan 8.210 nan 0.000 0.539 342 I N 6.034 126.494 120.570 -0.184 0.000 2.412 342 I HA 0.335 4.511 4.170 0.010 0.000 0.296 342 I C 0.047 176.028 176.117 -0.227 0.000 0.987 342 I CA -0.388 60.754 61.300 -0.263 0.000 1.180 342 I CB 1.507 39.346 38.000 -0.268 0.000 1.340 342 I HN 0.643 nan 8.210 nan 0.000 0.455 343 E N 4.560 124.630 120.200 -0.216 0.000 2.171 343 E HA 0.500 4.856 4.350 0.010 0.000 0.271 343 E C -1.405 175.077 176.600 -0.197 0.000 0.916 343 E CA -0.601 55.690 56.400 -0.182 0.000 0.774 343 E CB 2.167 31.790 29.700 -0.128 0.000 1.128 343 E HN 0.341 nan 8.360 nan 0.000 0.403 344 V N 5.835 125.615 119.914 -0.223 0.000 2.509 344 V HA 0.281 4.407 4.120 0.010 0.000 0.284 344 V C -2.091 173.928 176.094 -0.124 0.000 1.047 344 V CA -1.865 60.279 62.300 -0.260 0.000 0.952 344 V CB 1.083 32.655 31.823 -0.418 0.000 0.988 344 V HN 0.755 nan 8.190 nan 0.000 0.469 345 P HA 0.027 nan 4.420 nan 0.000 0.266 345 P C 0.228 177.645 177.300 0.194 0.000 1.186 345 P CA 0.316 63.454 63.100 0.064 0.000 0.767 345 P CB 0.713 32.480 31.700 0.112 0.000 0.820 346 E N -0.122 120.171 120.200 0.154 0.000 2.526 346 E HA 0.029 4.385 4.350 0.010 0.000 0.208 346 E C 0.222 176.885 176.600 0.106 0.000 0.997 346 E CA -0.041 56.474 56.400 0.191 0.000 0.961 346 E CB 0.176 29.960 29.700 0.141 0.000 1.030 346 E HN 0.563 nan 8.360 nan 0.000 0.483 347 T N -1.603 113.001 114.554 0.082 0.000 2.849 347 T HA 0.556 4.912 4.350 0.010 0.000 0.284 347 T C 0.586 175.298 174.700 0.019 0.000 1.004 347 T CA -0.465 61.657 62.100 0.037 0.000 1.021 347 T CB 1.498 70.379 68.868 0.022 0.000 1.013 347 T HN 0.091 nan 8.240 nan 0.000 0.527 348 A N 1.342 124.157 122.820 -0.008 0.000 2.531 348 A HA 0.575 4.901 4.320 0.010 0.000 0.236 348 A C 1.355 178.914 177.584 -0.042 0.000 1.062 348 A CA 0.394 52.412 52.037 -0.032 0.000 0.760 348 A CB -1.367 17.616 19.000 -0.027 0.000 0.995 348 A HN 2.370 nan 8.150 nan 0.000 0.501 349 G N 0.093 108.841 108.800 -0.087 0.000 2.584 349 G HA2 -0.165 3.802 3.960 0.010 0.000 0.229 349 G HA3 -0.165 3.802 3.960 0.010 0.000 0.229 349 G C 0.789 175.600 174.900 -0.148 0.000 1.320 349 G CA 0.045 45.080 45.100 -0.108 0.000 0.891 349 G HN 1.495 nan 8.290 nan 0.000 0.573 350 L N 1.084 122.242 121.223 -0.109 0.000 2.081 350 L HA 0.135 4.482 4.340 0.010 0.000 0.212 350 L C 2.407 179.286 176.870 0.016 0.000 1.080 350 L CA 2.460 57.236 54.840 -0.107 0.000 0.754 350 L CB -0.748 41.305 42.059 -0.010 0.000 0.893 350 L HN 2.580 nan 8.230 nan 0.000 0.433 351 G N -0.649 108.159 108.800 0.014 0.000 2.160 351 G HA2 -0.153 3.813 3.960 0.010 0.000 0.244 351 G HA3 -0.153 3.813 3.960 0.010 0.000 0.244 351 G C 0.022 174.914 174.900 -0.015 0.000 1.022 351 G CA 0.345 45.469 45.100 0.040 0.000 0.741 351 G HN 0.918 nan 8.290 nan 0.000 0.508 352 A N -1.776 120.993 122.820 -0.086 0.000 2.606 352 A HA 1.107 5.433 4.320 0.010 0.000 0.293 352 A C 0.264 177.598 177.584 -0.416 0.000 1.082 352 A CA 0.208 52.118 52.037 -0.213 0.000 0.685 352 A CB 1.367 20.246 19.000 -0.201 0.000 1.284 352 A HN 2.058 nan 8.150 nan 0.000 0.408 353 G N -0.928 107.502 108.800 -0.617 0.000 2.619 353 G HA2 0.585 4.551 3.960 0.010 0.000 0.305 353 G HA3 0.585 4.551 3.960 0.010 0.000 0.305 353 G C -1.982 172.368 174.900 -0.917 0.000 1.330 353 G CA -0.478 43.970 45.100 -1.086 0.000 0.789 353 G HN 0.628 nan 8.290 nan 0.000 0.487 354 Y N 0.055 120.060 120.300 -0.493 0.000 2.420 354 Y HA 0.591 5.148 4.550 0.010 0.000 0.334 354 Y C 0.815 176.664 175.900 -0.085 0.000 1.094 354 Y CA -0.576 57.411 58.100 -0.189 0.000 1.126 354 Y CB 1.827 40.272 38.460 -0.025 0.000 1.217 354 Y HN 0.493 nan 8.280 nan 0.000 0.462 355 Q N 2.546 122.398 119.800 0.087 0.000 2.394 355 Q HA -0.031 4.315 4.340 0.010 0.000 0.303 355 Q C -0.494 175.592 176.000 0.143 0.000 1.117 355 Q CA 0.113 55.961 55.803 0.076 0.000 0.966 355 Q CB 0.401 29.170 28.738 0.052 0.000 1.275 355 Q HN 0.557 nan 8.270 nan 0.000 0.429 356 K N 1.632 122.091 120.400 0.098 0.000 2.451 356 K HA 0.037 4.364 4.320 0.010 0.000 0.280 356 K C -0.235 176.435 176.600 0.116 0.000 1.020 356 K CA 0.459 56.806 56.287 0.100 0.000 1.008 356 K CB 0.197 32.738 32.500 0.069 0.000 0.917 356 K HN 0.770 nan 8.250 nan 0.000 0.478 357 D N -0.168 120.296 120.400 0.106 0.000 2.997 357 D HA -0.367 4.279 4.640 0.010 0.000 0.226 357 D C 0.278 176.634 176.300 0.095 0.000 1.189 357 D CA 1.644 55.694 54.000 0.083 0.000 0.834 357 D CB -1.799 39.038 40.800 0.062 0.000 1.105 357 D HN 0.800 nan 8.370 nan 0.000 0.415 358 Y N 0.577 120.893 120.300 0.025 0.000 2.184 358 Y HA 0.052 4.608 4.550 0.010 0.000 0.290 358 Y C 1.982 177.864 175.900 -0.030 0.000 1.129 358 Y CA 1.664 59.770 58.100 0.010 0.000 1.144 358 Y CB -0.364 38.114 38.460 0.031 0.000 0.995 358 Y HN 0.210 nan 8.280 nan 0.000 0.513 359 L N 0.157 121.286 121.223 -0.157 0.000 2.079 359 L HA -0.234 4.112 4.340 0.010 0.000 0.210 359 L C 2.693 179.490 176.870 -0.123 0.000 1.081 359 L CA 1.762 56.400 54.840 -0.337 0.000 0.752 359 L CB -0.919 40.951 42.059 -0.315 0.000 0.896 359 L HN 0.415 nan 8.230 nan 0.000 0.433 360 S N -0.476 115.209 115.700 -0.025 0.000 2.447 360 S HA -0.089 4.387 4.470 0.010 0.000 0.233 360 S C 1.828 176.418 174.600 -0.017 0.000 1.006 360 S CA 0.851 59.069 58.200 0.030 0.000 0.957 360 S CB -0.630 62.595 63.200 0.041 0.000 0.773 360 S HN 0.442 nan 8.310 nan 0.000 0.507 361 G N 0.477 109.221 108.800 -0.094 0.000 2.985 361 G HA2 0.364 4.331 3.960 0.010 0.000 0.209 361 G HA3 0.364 4.331 3.960 0.010 0.000 0.209 361 G C 0.102 174.920 174.900 -0.135 0.000 1.165 361 G CA -0.188 44.851 45.100 -0.103 0.000 0.776 361 G HN 0.359 nan 8.290 nan 0.000 0.541 362 L N 0.431 121.569 121.223 -0.142 0.000 2.343 362 L HA 0.347 4.693 4.340 0.010 0.000 0.275 362 L C 0.433 177.284 176.870 -0.031 0.000 1.056 362 L CA -1.339 53.430 54.840 -0.118 0.000 0.804 362 L CB 1.733 43.715 42.059 -0.129 0.000 1.203 362 L HN 0.183 nan 8.230 nan 0.000 0.440 363 E N 4.198 124.349 120.200 -0.081 0.000 2.417 363 E HA 0.162 4.519 4.350 0.010 0.000 0.261 363 E C -0.675 175.895 176.600 -0.051 0.000 1.000 363 E CA 0.015 56.351 56.400 -0.106 0.000 0.919 363 E CB 0.454 30.021 29.700 -0.220 0.000 0.955 363 E HN 0.557 nan 8.360 nan 0.000 0.455 364 K N 4.659 125.060 120.400 0.002 0.000 2.509 364 K HA 0.543 4.869 4.320 0.010 0.000 0.266 364 K C -1.431 175.226 176.600 0.094 0.000 0.987 364 K CA -0.895 55.400 56.287 0.013 0.000 0.868 364 K CB 1.609 33.949 32.500 -0.267 0.000 1.421 364 K HN 0.572 nan 8.250 nan 0.000 0.444 365 I N 0.188 120.763 120.570 0.007 0.000 3.239 365 I HA 0.564 4.740 4.170 0.010 0.000 0.314 365 I C -1.693 174.306 176.117 -0.197 0.000 1.126 365 I CA -0.946 60.307 61.300 -0.077 0.000 0.973 365 I CB 2.382 40.316 38.000 -0.110 0.000 1.252 365 I HN 0.898 nan 8.210 nan 0.000 0.463 366 C N 6.319 125.534 119.300 -0.142 0.000 2.607 366 C HA 0.551 5.017 4.460 0.010 0.000 0.350 366 C C -1.216 173.722 174.990 -0.087 0.000 1.101 366 C CA -0.625 58.318 59.018 -0.125 0.000 1.282 366 C CB 0.523 28.201 27.740 -0.105 0.000 1.825 366 C HN 0.468 nan 8.230 nan 0.000 0.460 367 I N 6.439 126.968 120.570 -0.068 0.000 2.307 367 I HA 0.447 4.623 4.170 0.010 0.000 0.289 367 I C 0.407 176.509 176.117 -0.026 0.000 1.021 367 I CA 0.457 61.733 61.300 -0.040 0.000 1.224 367 I CB -0.096 37.891 38.000 -0.022 0.000 1.376 367 I HN 0.950 nan 8.210 nan 0.000 0.470 368 N N 0.000 118.683 118.700 -0.029 0.000 1.763 368 N HA 0.000 4.746 4.740 0.010 0.000 0.220 368 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 368 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667