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 2wrj_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII ARRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.564 177.584 -0.033 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 3 V N 1.388 121.271 119.914 -0.050 0.000 3.927 3 V HA -0.225 3.895 4.120 -0.000 0.000 0.495 3 V C 0.369 176.439 176.094 -0.040 0.000 0.682 3 V CA 1.559 63.828 62.300 -0.051 0.000 1.978 3 V CB -1.440 30.368 31.823 -0.024 0.000 2.375 3 V HN 0.677 nan 8.190 nan 0.000 0.506 4 K N 3.139 123.507 120.400 -0.054 0.000 2.295 4 K HA 0.492 4.812 4.320 -0.000 0.000 0.270 4 K C -0.005 176.619 176.600 0.040 0.000 1.011 4 K CA -0.519 55.738 56.287 -0.050 0.000 0.953 4 K CB 0.764 33.209 32.500 -0.092 0.000 0.956 4 K HN 0.529 nan 8.250 nan 0.000 0.477 5 K N 1.477 121.867 120.400 -0.017 0.000 2.221 5 K HA 0.503 4.823 4.320 -0.000 0.000 0.243 5 K C -1.472 175.136 176.600 0.014 0.000 0.968 5 K CA -0.514 55.823 56.287 0.084 0.000 0.846 5 K CB 0.798 33.316 32.500 0.031 0.000 1.141 5 K HN 0.282 nan 8.250 nan 0.000 0.434 6 F N 1.321 121.254 119.950 -0.027 0.000 2.540 6 F HA 0.459 4.986 4.527 -0.000 0.000 0.317 6 F C 0.412 176.161 175.800 -0.085 0.000 1.104 6 F CA -0.808 57.164 58.000 -0.047 0.000 0.913 6 F CB 1.811 40.741 39.000 -0.117 0.000 1.170 6 F HN 0.292 nan 8.300 nan 0.000 0.450 7 K N 3.332 123.797 120.400 0.108 0.000 2.234 7 K HA 0.118 4.437 4.320 -0.000 0.000 0.251 7 K C -1.948 174.606 176.600 -0.078 0.000 1.011 7 K CA -1.156 55.172 56.287 0.068 0.000 0.889 7 K CB 0.248 32.859 32.500 0.186 0.000 1.011 7 K HN 0.284 nan 8.250 nan 0.000 0.505 8 P HA 0.019 nan 4.420 nan 0.000 0.228 8 P C -0.584 176.660 177.300 -0.093 0.000 1.764 8 P CA 0.049 63.058 63.100 -0.151 0.000 0.929 8 P CB -0.608 31.024 31.700 -0.114 0.000 1.675 9 Y N -1.187 119.115 120.300 0.003 0.000 2.497 9 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 9 Y C 0.314 176.208 175.900 -0.010 0.000 1.204 9 Y CA -0.456 57.645 58.100 0.002 0.000 1.265 9 Y CB -0.696 37.779 38.460 0.026 0.000 1.121 9 Y HN 0.051 nan 8.280 nan 0.000 0.493 10 T N -0.211 114.302 114.554 -0.068 0.000 3.385 10 T HA 0.148 4.497 4.350 -0.000 0.000 0.417 10 T C -3.251 171.341 174.700 -0.181 0.000 1.688 10 T CA -1.196 60.861 62.100 -0.071 0.000 1.107 10 T CB 0.979 69.835 68.868 -0.019 0.000 1.591 10 T HN 0.028 nan 8.240 nan 0.000 0.468 11 P HA 0.164 nan 4.420 nan 0.000 0.278 11 P C 0.930 178.092 177.300 -0.229 0.000 1.270 11 P CA 1.414 64.378 63.100 -0.227 0.000 0.800 11 P CB 0.170 31.783 31.700 -0.145 0.000 1.142 12 S N -2.334 113.225 115.700 -0.236 0.000 2.754 12 S HA -0.317 4.153 4.470 -0.000 0.000 0.270 12 S C 1.413 175.901 174.600 -0.186 0.000 1.319 12 S CA 1.770 59.890 58.200 -0.133 0.000 1.426 12 S CB -2.069 61.076 63.200 -0.091 0.000 1.804 12 S HN 0.734 nan 8.310 nan 0.000 0.712 13 R N 1.526 121.859 120.500 -0.279 0.000 2.373 13 R HA 0.278 4.617 4.340 -0.000 0.000 0.221 13 R C 2.283 178.401 176.300 -0.304 0.000 0.893 13 R CA 0.345 56.246 56.100 -0.331 0.000 1.049 13 R CB 0.132 30.177 30.300 -0.426 0.000 1.119 13 R HN 0.778 nan 8.270 nan 0.000 0.535 14 R N -0.887 119.396 120.500 -0.363 0.000 2.090 14 R HA 0.000 4.340 4.340 -0.000 0.000 0.228 14 R C 1.418 177.657 176.300 -0.103 0.000 1.110 14 R CA 1.390 57.315 56.100 -0.292 0.000 0.973 14 R CB -0.704 29.324 30.300 -0.452 0.000 0.869 14 R HN 0.140 nan 8.270 nan 0.000 0.440 15 F N 1.313 121.213 119.950 -0.084 0.000 2.098 15 F HA 0.028 4.555 4.527 -0.000 0.000 0.294 15 F C 1.689 177.440 175.800 -0.081 0.000 1.107 15 F CA -0.296 57.660 58.000 -0.074 0.000 1.234 15 F CB -0.127 38.822 39.000 -0.085 0.000 1.002 15 F HN -0.003 nan 8.300 nan 0.000 0.472 16 M N 2.730 122.370 119.600 0.067 0.000 2.394 16 M HA -0.047 4.433 4.480 -0.000 0.000 0.394 16 M C -0.186 176.090 176.300 -0.040 0.000 1.611 16 M CA 0.596 55.851 55.300 -0.076 0.000 0.941 16 M CB 0.003 32.449 32.600 -0.256 0.000 2.094 16 M HN 0.113 nan 8.290 nan 0.000 0.485 17 T N 2.825 117.385 114.554 0.010 0.000 2.856 17 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 17 T C -0.701 174.034 174.700 0.059 0.000 1.008 17 T CA -0.990 61.168 62.100 0.097 0.000 0.997 17 T CB 2.002 70.906 68.868 0.060 0.000 0.992 17 T HN 0.563 nan 8.240 nan 0.000 0.454 18 V N 2.532 122.526 119.914 0.134 0.000 2.531 18 V HA 0.729 4.849 4.120 -0.000 0.000 0.301 18 V C 0.613 176.652 176.094 -0.090 0.000 1.034 18 V CA -0.664 61.674 62.300 0.064 0.000 0.865 18 V CB 0.981 32.901 31.823 0.162 0.000 0.995 18 V HN 1.488 nan 8.190 nan 0.000 0.424 19 A N 4.635 127.363 122.820 -0.153 0.000 2.653 19 A HA 0.018 4.338 4.320 -0.000 0.000 0.227 19 A C 0.229 177.429 177.584 -0.640 0.000 1.066 19 A CA 0.722 52.590 52.037 -0.282 0.000 0.771 19 A CB -0.076 18.854 19.000 -0.116 0.000 0.980 19 A HN 0.934 nan 8.150 nan 0.000 0.507 20 D N 0.365 120.529 120.400 -0.394 0.000 2.280 20 D HA 0.415 5.054 4.640 -0.000 0.000 0.243 20 D C -0.075 176.078 176.300 -0.245 0.000 1.129 20 D CA -0.141 53.658 54.000 -0.334 0.000 0.848 20 D CB 0.103 40.829 40.800 -0.122 0.000 1.107 20 D HN 0.361 nan 8.370 nan 0.000 0.471 21 F N 1.204 121.187 119.950 0.054 0.000 2.660 21 F HA 0.018 4.545 4.527 -0.000 0.000 0.302 21 F C 2.276 178.096 175.800 0.034 0.000 1.103 21 F CA -0.428 57.603 58.000 0.052 0.000 1.340 21 F CB 0.255 39.274 39.000 0.032 0.000 1.048 21 F HN 0.310 nan 8.300 nan 0.000 0.551 22 S N -1.013 114.777 115.700 0.150 0.000 2.547 22 S HA -0.129 4.340 4.470 -0.000 0.000 0.235 22 S C 1.696 176.351 174.600 0.092 0.000 0.980 22 S CA 0.599 58.858 58.200 0.097 0.000 0.941 22 S CB -0.149 63.081 63.200 0.049 0.000 0.763 22 S HN 0.294 nan 8.310 nan 0.000 0.532 23 E N 2.014 122.285 120.200 0.119 0.000 1.999 23 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 23 E C 2.064 178.718 176.600 0.090 0.000 0.995 23 E CA 0.948 57.406 56.400 0.096 0.000 0.825 23 E CB -0.688 29.079 29.700 0.111 0.000 0.777 23 E HN 0.528 nan 8.360 nan 0.000 0.459 24 I N 1.404 122.049 120.570 0.124 0.000 2.224 24 I HA -0.305 3.865 4.170 -0.000 0.000 0.223 24 I C 0.047 176.200 176.117 0.060 0.000 0.979 24 I CA 2.235 63.589 61.300 0.089 0.000 1.295 24 I CB -1.104 36.960 38.000 0.107 0.000 1.002 24 I HN 0.291 nan 8.210 nan 0.000 0.381 25 T N 1.102 115.692 114.554 0.060 0.000 0.541 25 T HA -0.224 4.126 4.350 -0.000 0.000 0.774 25 T C 0.105 174.819 174.700 0.023 0.000 0.992 25 T CA 0.872 62.996 62.100 0.040 0.000 4.077 25 T CB -0.685 68.210 68.868 0.044 0.000 2.303 25 T HN 0.693 nan 8.240 nan 0.000 0.398 26 K N 0.145 120.554 120.400 0.015 0.000 4.405 26 K HA 0.037 4.357 4.320 -0.000 0.000 0.287 26 K C 0.086 176.693 176.600 0.012 0.000 0.905 26 K CA 1.900 58.193 56.287 0.010 0.000 0.867 26 K CB -1.454 31.049 32.500 0.006 0.000 1.652 26 K HN 1.409 nan 8.250 nan 0.000 0.435 27 T N -1.001 113.560 114.554 0.011 0.000 2.956 27 T HA 0.048 4.398 4.350 -0.000 0.000 0.429 27 T C -0.083 174.624 174.700 0.011 0.000 0.980 27 T CA 0.315 62.425 62.100 0.018 0.000 1.407 27 T CB -0.161 68.727 68.868 0.033 0.000 1.520 27 T HN 0.396 nan 8.240 nan 0.000 0.425 28 E N 3.415 123.616 120.200 0.002 0.000 2.870 28 E HA 0.315 4.665 4.350 -0.000 0.000 0.185 28 E C -2.270 174.336 176.600 0.009 0.000 1.084 28 E CA 0.200 56.590 56.400 -0.017 0.000 1.246 28 E CB -0.318 29.348 29.700 -0.056 0.000 1.382 28 E HN 0.586 nan 8.360 nan 0.000 0.492 29 P HA -0.030 nan 4.420 nan 0.000 0.257 29 P C -0.316 177.015 177.300 0.053 0.000 1.189 29 P CA 0.388 63.503 63.100 0.026 0.000 0.780 29 P CB 0.465 32.176 31.700 0.018 0.000 0.772 30 E N 2.348 122.590 120.200 0.069 0.000 2.533 30 E HA -0.122 4.228 4.350 -0.000 0.000 0.269 30 E C 0.389 177.057 176.600 0.112 0.000 1.234 30 E CA 0.359 56.831 56.400 0.119 0.000 1.086 30 E CB 0.173 29.941 29.700 0.113 0.000 1.016 30 E HN 0.282 nan 8.360 nan 0.000 0.479 31 K N 1.083 121.572 120.400 0.147 0.000 2.183 31 K HA 0.037 4.357 4.320 -0.000 0.000 0.272 31 K C 0.875 177.483 176.600 0.014 0.000 1.113 31 K CA 0.219 56.530 56.287 0.039 0.000 0.949 31 K CB -0.127 32.329 32.500 -0.073 0.000 1.365 31 K HN 0.382 nan 8.250 nan 0.000 0.420 32 S N 4.198 119.911 115.700 0.021 0.000 2.444 32 S HA -0.213 4.256 4.470 -0.000 0.000 0.244 32 S C 1.432 176.030 174.600 -0.003 0.000 1.025 32 S CA 1.615 59.824 58.200 0.015 0.000 0.995 32 S CB -0.255 62.952 63.200 0.011 0.000 0.781 32 S HN 0.720 nan 8.310 nan 0.000 0.496 33 L N 1.042 122.248 121.223 -0.029 0.000 1.938 33 L HA -0.039 4.300 4.340 -0.000 0.000 0.212 33 L C 2.251 179.090 176.870 -0.050 0.000 1.085 33 L CA 2.031 56.843 54.840 -0.046 0.000 0.760 33 L CB -0.698 41.319 42.059 -0.071 0.000 0.888 33 L HN 0.398 nan 8.230 nan 0.000 0.433 34 V N -1.792 118.061 119.914 -0.100 0.000 2.277 34 V HA -0.197 3.923 4.120 -0.000 0.000 0.203 34 V C 2.393 178.482 176.094 -0.007 0.000 0.984 34 V CA 1.279 63.521 62.300 -0.097 0.000 1.076 34 V CB -1.332 30.340 31.823 -0.251 0.000 0.681 34 V HN 0.610 nan 8.190 nan 0.000 0.468 35 K N 1.568 121.995 120.400 0.045 0.000 2.170 35 K HA -0.231 4.089 4.320 -0.000 0.000 0.217 35 K C -1.340 175.325 176.600 0.108 0.000 0.877 35 K CA 2.867 59.230 56.287 0.127 0.000 0.997 35 K CB -2.844 29.779 32.500 0.206 0.000 0.964 35 K HN 0.745 nan 8.250 nan 0.000 0.519 36 P HA -0.150 nan 4.420 nan 0.000 0.251 36 P C -0.420 176.945 177.300 0.108 0.000 1.105 36 P CA 1.201 64.349 63.100 0.080 0.000 0.775 36 P CB -0.240 31.489 31.700 0.049 0.000 0.689 37 L N 2.238 123.541 121.223 0.134 0.000 2.949 37 L HA 0.186 4.526 4.340 -0.000 0.000 0.258 37 L C 0.300 177.244 176.870 0.123 0.000 0.941 37 L CA -0.795 54.129 54.840 0.139 0.000 1.053 37 L CB 1.656 43.856 42.059 0.235 0.000 1.550 37 L HN 0.231 nan 8.230 nan 0.000 0.493 38 K N 4.570 125.009 120.400 0.066 0.000 2.466 38 K HA -0.028 4.292 4.320 -0.000 0.000 0.278 38 K C -0.389 176.238 176.600 0.045 0.000 1.048 38 K CA 0.382 56.699 56.287 0.050 0.000 1.088 38 K CB 0.499 33.014 32.500 0.025 0.000 0.884 38 K HN 0.445 nan 8.250 nan 0.000 0.478 39 K N 3.759 124.200 120.400 0.069 0.000 2.263 39 K HA 0.147 4.467 4.320 -0.000 0.000 0.272 39 K C -1.125 175.496 176.600 0.034 0.000 1.033 39 K CA -0.514 55.806 56.287 0.056 0.000 0.884 39 K CB 1.140 33.720 32.500 0.133 0.000 1.107 39 K HN 0.503 nan 8.250 nan 0.000 0.460 40 T N 2.815 117.375 114.554 0.009 0.000 2.806 40 T HA 0.231 4.581 4.350 -0.000 0.000 0.290 40 T C 0.958 175.668 174.700 0.017 0.000 0.966 40 T CA -0.678 61.429 62.100 0.011 0.000 1.060 40 T CB 1.650 70.518 68.868 -0.001 0.000 0.927 40 T HN 0.780 nan 8.240 nan 0.000 0.485 41 G N 1.618 110.431 108.800 0.023 0.000 2.781 41 G HA2 0.430 4.390 3.960 -0.000 0.000 0.157 41 G HA3 0.430 4.390 3.960 -0.000 0.000 0.157 41 G C 0.717 175.631 174.900 0.024 0.000 1.823 41 G CA 0.079 45.197 45.100 0.030 0.000 0.932 41 G HN 1.455 nan 8.290 nan 0.000 0.398 42 G N -1.113 107.701 108.800 0.023 0.000 3.413 42 G HA2 0.041 4.001 3.960 -0.000 0.000 0.556 42 G HA3 0.041 4.001 3.960 -0.000 0.000 0.556 42 G C 0.368 175.279 174.900 0.019 0.000 0.870 42 G CA 0.391 45.501 45.100 0.017 0.000 0.729 42 G HN 1.045 nan 8.290 nan 0.000 0.428 43 R N 1.191 121.701 120.500 0.018 0.000 2.363 43 R HA 0.253 4.593 4.340 -0.000 0.000 0.236 43 R C 0.887 177.189 176.300 0.003 0.000 0.966 43 R CA 0.318 56.428 56.100 0.016 0.000 1.100 43 R CB -0.311 29.999 30.300 0.017 0.000 1.125 43 R HN 0.825 nan 8.270 nan 0.000 0.514 44 N N -0.947 117.753 118.700 0.001 0.000 3.364 44 N HA 0.089 4.829 4.740 -0.000 0.000 0.294 44 N C -0.801 174.705 175.510 -0.006 0.000 1.562 44 N CA -0.644 52.402 53.050 -0.006 0.000 0.862 44 N CB 0.154 38.635 38.487 -0.010 0.000 1.691 44 N HN 0.023 nan 8.380 nan 0.000 0.572 45 N N 0.071 118.765 118.700 -0.009 0.000 1.785 45 N HA 0.074 4.814 4.740 -0.000 0.000 0.230 45 N C -0.311 175.194 175.510 -0.008 0.000 1.188 45 N CA 0.533 53.578 53.050 -0.010 0.000 0.977 45 N CB -0.786 37.692 38.487 -0.014 0.000 1.309 45 N HN 0.531 nan 8.380 nan 0.000 0.396 46 Q N 0.082 119.876 119.800 -0.009 0.000 3.006 46 Q HA 0.543 4.883 4.340 -0.000 0.000 0.260 46 Q C 0.290 176.287 176.000 -0.005 0.000 1.356 46 Q CA 0.208 56.007 55.803 -0.007 0.000 1.070 46 Q CB 0.160 28.894 28.738 -0.007 0.000 1.507 46 Q HN 0.857 nan 8.270 nan 0.000 0.568 47 G N 0.032 108.830 108.800 -0.004 0.000 3.405 47 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 47 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 47 G C -0.188 174.710 174.900 -0.004 0.000 1.852 47 G CA -0.867 44.231 45.100 -0.003 0.000 1.510 47 G HN 0.336 nan 8.290 nan 0.000 0.570 48 R N 1.858 122.356 120.500 -0.004 0.000 2.905 48 R HA 0.431 4.771 4.340 -0.000 0.000 0.273 48 R C 1.079 177.374 176.300 -0.009 0.000 1.033 48 R CA 0.228 56.326 56.100 -0.004 0.000 1.182 48 R CB -0.635 29.664 30.300 -0.001 0.000 1.097 48 R HN 1.014 nan 8.270 nan 0.000 0.504 49 I N -1.812 118.752 120.570 -0.012 0.000 2.396 49 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 49 I C 0.756 176.862 176.117 -0.019 0.000 0.999 49 I CA -0.441 60.846 61.300 -0.021 0.000 1.310 49 I CB 1.688 39.664 38.000 -0.041 0.000 1.404 49 I HN 0.620 nan 8.210 nan 0.000 0.496 50 T N 1.617 116.157 114.554 -0.022 0.000 2.985 50 T HA 0.293 4.643 4.350 -0.000 0.000 0.254 50 T C 0.388 175.076 174.700 -0.021 0.000 1.021 50 T CA -0.095 61.989 62.100 -0.027 0.000 0.957 50 T CB 0.186 69.035 68.868 -0.033 0.000 1.047 50 T HN 0.426 nan 8.240 nan 0.000 0.511 51 V N 2.802 122.705 119.914 -0.019 0.000 2.445 51 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 51 V C -0.290 175.758 176.094 -0.076 0.000 1.014 51 V CA -1.301 60.997 62.300 -0.004 0.000 0.852 51 V CB 1.242 33.081 31.823 0.027 0.000 1.021 51 V HN 0.334 nan 8.190 nan 0.000 0.435 52 R N 3.520 123.905 120.500 -0.191 0.000 2.756 52 R HA 0.270 4.610 4.340 -0.000 0.000 0.264 52 R C 0.119 176.094 176.300 -0.541 0.000 1.026 52 R CA -0.034 55.681 56.100 -0.643 0.000 1.121 52 R CB -0.089 29.464 30.300 -1.244 0.000 0.999 52 R HN 0.610 nan 8.270 nan 0.000 0.449 53 F N -2.031 117.901 119.950 -0.031 0.000 3.091 53 F HA -0.268 4.259 4.527 -0.000 0.000 0.288 53 F C 0.086 175.898 175.800 0.020 0.000 0.907 53 F CA 0.421 58.410 58.000 -0.018 0.000 1.028 53 F CB -1.433 37.534 39.000 -0.055 0.000 1.022 53 F HN 0.432 nan 8.300 nan 0.000 0.665 54 R N 0.420 120.986 120.500 0.110 0.000 2.902 54 R HA 0.912 5.252 4.340 -0.000 0.000 0.258 54 R C 0.679 177.030 176.300 0.086 0.000 1.071 54 R CA -0.424 55.738 56.100 0.104 0.000 1.024 54 R CB 1.559 31.903 30.300 0.073 0.000 1.184 54 R HN 0.653 nan 8.270 nan 0.000 0.492 55 G N -0.993 107.859 108.800 0.088 0.000 2.423 55 G HA2 0.343 4.303 3.960 -0.000 0.000 0.684 55 G HA3 0.343 4.303 3.960 -0.000 0.000 0.684 55 G C 0.008 174.964 174.900 0.094 0.000 1.309 55 G CA 0.042 45.188 45.100 0.078 0.000 0.950 55 G HN 1.001 nan 8.290 nan 0.000 0.587 56 G N -0.784 108.067 108.800 0.085 0.000 2.562 56 G HA2 0.442 4.402 3.960 -0.000 0.000 0.250 56 G HA3 0.442 4.402 3.960 -0.000 0.000 0.250 56 G C 1.585 176.557 174.900 0.120 0.000 1.269 56 G CA 1.676 46.836 45.100 0.100 0.000 0.919 56 G HN 3.277 nan 8.290 nan 0.000 0.574 57 G N -1.766 107.134 108.800 0.167 0.000 2.797 57 G HA2 0.228 4.187 3.960 -0.000 0.000 0.686 57 G HA3 0.228 4.187 3.960 -0.000 0.000 0.686 57 G C -0.006 174.999 174.900 0.174 0.000 1.452 57 G CA 0.972 46.197 45.100 0.208 0.000 0.986 57 G HN 2.259 nan 8.290 nan 0.000 0.595 58 H N 0.563 119.694 119.070 0.102 0.000 3.107 58 H HA 0.251 4.807 4.556 -0.000 0.000 0.342 58 H C 1.239 176.598 175.328 0.051 0.000 1.076 58 H CA 1.334 57.410 56.048 0.047 0.000 1.356 58 H CB 0.528 30.313 29.762 0.038 0.000 1.281 58 H HN 0.827 nan 8.280 nan 0.000 0.604 59 K N 2.193 122.400 120.400 -0.321 0.000 2.414 59 K HA 0.124 4.444 4.320 -0.000 0.000 0.272 59 K C -0.472 176.158 176.600 0.050 0.000 0.993 59 K CA 0.071 56.282 56.287 -0.127 0.000 0.964 59 K CB 0.493 32.877 32.500 -0.194 0.000 0.925 59 K HN 0.660 nan 8.250 nan 0.000 0.487 60 R N 4.181 124.727 120.500 0.076 0.000 2.538 60 R HA 0.330 4.669 4.340 -0.000 0.000 0.292 60 R C -1.530 174.833 176.300 0.106 0.000 1.008 60 R CA -0.783 55.390 56.100 0.121 0.000 0.896 60 R CB 0.753 31.131 30.300 0.130 0.000 1.187 60 R HN 0.451 nan 8.270 nan 0.000 0.440 61 L N 4.899 126.184 121.223 0.104 0.000 2.289 61 L HA 0.299 4.639 4.340 -0.000 0.000 0.285 61 L C -0.853 176.081 176.870 0.107 0.000 1.049 61 L CA -0.424 54.476 54.840 0.101 0.000 0.804 61 L CB 1.001 43.107 42.059 0.078 0.000 1.195 61 L HN 0.672 nan 8.230 nan 0.000 0.428 62 Y N 4.621 124.936 120.300 0.025 0.000 2.365 62 Y HA 0.319 4.869 4.550 -0.000 0.000 0.340 62 Y C 0.036 175.947 175.900 0.018 0.000 1.016 62 Y CA -0.420 57.688 58.100 0.013 0.000 1.196 62 Y CB 0.478 38.944 38.460 0.010 0.000 1.167 62 Y HN 0.527 nan 8.280 nan 0.000 0.509 63 R N 6.702 126.731 120.500 -0.785 0.000 2.254 63 R HA 0.372 4.712 4.340 -0.000 0.000 0.318 63 R C -0.757 174.979 176.300 -0.939 0.000 1.031 63 R CA -0.516 55.254 56.100 -0.550 0.000 0.905 63 R CB 1.006 31.039 30.300 -0.446 0.000 1.050 63 R HN 0.802 nan 8.270 nan 0.000 0.456 64 I N 5.125 125.551 120.570 -0.239 0.000 2.474 64 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 64 I C -0.394 175.716 176.117 -0.012 0.000 1.048 64 I CA -0.450 60.877 61.300 0.044 0.000 1.383 64 I CB 0.453 38.580 38.000 0.212 0.000 1.412 64 I HN 0.564 nan 8.210 nan 0.000 0.531 65 I N 4.024 124.503 120.570 -0.152 0.000 2.865 65 I HA 0.424 4.593 4.170 -0.000 0.000 0.302 65 I C -1.033 174.865 176.117 -0.365 0.000 1.140 65 I CA -0.843 60.302 61.300 -0.258 0.000 1.021 65 I CB 1.439 39.175 38.000 -0.440 0.000 1.233 65 I HN 0.435 nan 8.210 nan 0.000 0.427 66 D N 3.883 124.169 120.400 -0.191 0.000 2.342 66 D HA 0.226 4.866 4.640 -0.000 0.000 0.260 66 D C -0.245 176.035 176.300 -0.033 0.000 1.278 66 D CA 0.323 54.252 54.000 -0.119 0.000 0.910 66 D CB -0.153 40.626 40.800 -0.035 0.000 1.079 66 D HN 0.506 nan 8.370 nan 0.000 0.496 67 F N 3.064 122.954 119.950 -0.099 0.000 2.647 67 F HA 0.122 4.649 4.527 -0.000 0.000 0.300 67 F C 0.510 176.175 175.800 -0.224 0.000 1.106 67 F CA -0.509 57.431 58.000 -0.100 0.000 1.313 67 F CB 0.420 39.395 39.000 -0.041 0.000 1.007 67 F HN 0.233 nan 8.300 nan 0.000 0.536 68 K N -0.085 120.168 120.400 -0.245 0.000 2.793 68 K HA 0.256 4.576 4.320 -0.000 0.000 0.269 68 K C -0.111 175.964 176.600 -0.874 0.000 1.124 68 K CA -0.625 55.163 56.287 -0.830 0.000 1.074 68 K CB 0.911 32.583 32.500 -1.381 0.000 1.322 68 K HN -0.015 nan 8.250 nan 0.000 0.532 69 R N 1.330 121.538 120.500 -0.486 0.000 2.307 69 R HA -0.023 4.317 4.340 -0.000 0.000 0.199 69 R C 0.647 176.748 176.300 -0.333 0.000 1.000 69 R CA 0.948 56.872 56.100 -0.294 0.000 1.023 69 R CB -0.002 30.284 30.300 -0.025 0.000 0.908 69 R HN 0.794 nan 8.270 nan 0.000 0.473 70 W N 0.532 121.627 121.300 -0.342 0.000 2.747 70 W HA -0.045 4.615 4.660 -0.000 0.000 0.244 70 W C 0.550 176.924 176.519 -0.242 0.000 1.270 70 W CA -0.106 56.963 57.345 -0.460 0.000 1.333 70 W CB -0.374 28.688 29.460 -0.662 0.000 1.139 70 W HN -0.058 nan 8.180 nan 0.000 0.662 71 D N 1.421 121.715 120.400 -0.177 0.000 2.104 71 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 71 D C 0.563 176.823 176.300 -0.067 0.000 0.994 71 D CA 1.552 55.518 54.000 -0.057 0.000 0.830 71 D CB -0.258 40.426 40.800 -0.194 0.000 0.959 71 D HN 0.304 nan 8.370 nan 0.000 0.452 72 K N 1.308 121.625 120.400 -0.138 0.000 2.459 72 K HA 0.304 4.624 4.320 -0.000 0.000 0.218 72 K C -0.640 175.951 176.600 -0.016 0.000 1.067 72 K CA -0.298 55.906 56.287 -0.138 0.000 1.045 72 K CB 1.862 34.136 32.500 -0.377 0.000 1.623 72 K HN -0.139 nan 8.250 nan 0.000 0.509 73 V N 0.555 120.477 119.914 0.013 0.000 2.924 73 V HA 0.095 4.214 4.120 -0.000 0.000 0.305 73 V C 1.638 177.765 176.094 0.055 0.000 1.073 73 V CA 0.604 62.934 62.300 0.050 0.000 1.098 73 V CB 0.990 32.838 31.823 0.043 0.000 1.000 73 V HN 1.026 nan 8.190 nan 0.000 0.484 74 G N 3.379 112.223 108.800 0.073 0.000 2.230 74 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.270 74 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.270 74 G C 0.254 175.201 174.900 0.078 0.000 0.987 74 G CA 0.396 45.535 45.100 0.065 0.000 0.664 74 G HN 0.520 nan 8.290 nan 0.000 0.539 75 I N 2.923 123.553 120.570 0.100 0.000 2.308 75 I HA 0.250 4.420 4.170 -0.000 0.000 0.293 75 I C -1.562 174.696 176.117 0.236 0.000 1.078 75 I CA -3.006 58.378 61.300 0.140 0.000 1.292 75 I CB 0.331 38.394 38.000 0.104 0.000 1.423 75 I HN -0.007 nan 8.210 nan 0.000 0.493 76 P HA 0.352 nan 4.420 nan 0.000 0.275 76 P C -0.809 176.535 177.300 0.072 0.000 1.228 76 P CA -0.256 62.906 63.100 0.102 0.000 0.786 76 P CB 1.940 33.675 31.700 0.059 0.000 0.927 77 A N 1.995 124.749 122.820 -0.110 0.000 2.515 77 A HA 0.616 4.936 4.320 -0.000 0.000 0.296 77 A C -0.750 176.718 177.584 -0.195 0.000 1.094 77 A CA -0.781 51.078 52.037 -0.297 0.000 0.718 77 A CB 1.670 20.019 19.000 -1.084 0.000 1.307 77 A HN 0.542 nan 8.150 nan 0.000 0.408 78 K N 0.935 121.251 120.400 -0.139 0.000 2.156 78 K HA 0.603 4.923 4.320 -0.000 0.000 0.250 78 K C -1.090 175.416 176.600 -0.157 0.000 0.955 78 K CA -0.485 55.736 56.287 -0.109 0.000 0.855 78 K CB 1.579 34.042 32.500 -0.062 0.000 1.101 78 K HN 0.440 nan 8.250 nan 0.000 0.434 79 V N 4.354 124.189 119.914 -0.133 0.000 2.397 79 V HA 0.035 4.155 4.120 -0.000 0.000 0.262 79 V C 1.255 177.235 176.094 -0.190 0.000 1.047 79 V CA 0.228 62.450 62.300 -0.129 0.000 1.003 79 V CB 0.218 31.995 31.823 -0.077 0.000 1.037 79 V HN 0.983 nan 8.190 nan 0.000 0.480 80 A N 4.595 127.249 122.820 -0.276 0.000 1.855 80 A HA 0.522 4.842 4.320 -0.000 0.000 0.215 80 A C 1.098 178.574 177.584 -0.181 0.000 1.191 80 A CA 1.394 53.184 52.037 -0.411 0.000 0.613 80 A CB -0.029 18.654 19.000 -0.528 0.000 0.829 80 A HN 1.476 nan 8.150 nan 0.000 0.442 81 A N -2.310 120.457 122.820 -0.088 0.000 2.522 81 A HA 0.539 4.859 4.320 -0.000 0.000 0.294 81 A C -1.263 176.323 177.584 0.003 0.000 1.001 81 A CA -0.632 51.386 52.037 -0.032 0.000 0.642 81 A CB -0.116 18.875 19.000 -0.016 0.000 1.326 81 A HN 0.350 nan 8.150 nan 0.000 0.435 82 I N 1.127 121.702 120.570 0.007 0.000 2.392 82 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 82 I C 0.287 176.412 176.117 0.015 0.000 0.985 82 I CA -0.217 61.088 61.300 0.009 0.000 1.221 82 I CB 1.636 39.641 38.000 0.008 0.000 1.366 82 I HN 0.751 nan 8.210 nan 0.000 0.467 83 E N 3.656 123.851 120.200 -0.009 0.000 2.412 83 E HA 0.345 4.695 4.350 -0.000 0.000 0.255 83 E C -1.605 174.991 176.600 -0.007 0.000 0.933 83 E CA -0.901 55.498 56.400 -0.001 0.000 0.823 83 E CB 2.137 31.827 29.700 -0.016 0.000 1.352 83 E HN 0.471 nan 8.360 nan 0.000 0.406 84 Y N 1.375 121.598 120.300 -0.128 0.000 2.328 84 Y HA 0.238 4.788 4.550 -0.000 0.000 0.337 84 Y C -0.939 174.862 175.900 -0.166 0.000 1.008 84 Y CA -0.431 57.583 58.100 -0.143 0.000 1.129 84 Y CB 1.072 39.414 38.460 -0.197 0.000 1.185 84 Y HN 0.314 nan 8.280 nan 0.000 0.476 85 D N 8.054 128.048 120.400 -0.677 0.000 2.375 85 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 85 D C -2.296 173.553 176.300 -0.751 0.000 1.061 85 D CA -2.323 51.340 54.000 -0.561 0.000 0.834 85 D CB 2.732 43.274 40.800 -0.430 0.000 1.247 85 D HN 0.405 nan 8.370 nan 0.000 0.489 86 P HA 0.101 nan 4.420 nan 0.000 0.251 86 P C 0.000 177.242 177.300 -0.098 0.000 1.223 86 P CA 0.114 63.070 63.100 -0.240 0.000 0.796 86 P CB 0.552 32.284 31.700 0.053 0.000 1.068 87 N N 1.113 119.746 118.700 -0.112 0.000 2.238 87 N HA 0.088 4.828 4.740 -0.000 0.000 0.222 87 N C 0.449 175.940 175.510 -0.032 0.000 1.133 87 N CA -0.030 53.010 53.050 -0.016 0.000 0.854 87 N CB 0.717 39.235 38.487 0.052 0.000 1.041 87 N HN 0.400 nan 8.380 nan 0.000 0.510 88 R N -1.527 118.909 120.500 -0.107 0.000 2.629 88 R HA 0.337 4.677 4.340 -0.000 0.000 0.266 88 R C 0.403 176.599 176.300 -0.175 0.000 1.051 88 R CA -0.603 55.435 56.100 -0.102 0.000 0.895 88 R CB 0.467 30.716 30.300 -0.085 0.000 1.246 88 R HN -0.152 nan 8.270 nan 0.000 0.459 89 S N 1.193 116.766 115.700 -0.212 0.000 2.365 89 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 89 S C 1.450 175.826 174.600 -0.373 0.000 1.039 89 S CA 0.926 58.839 58.200 -0.479 0.000 1.033 89 S CB -0.588 62.279 63.200 -0.555 0.000 0.887 89 S HN 0.803 nan 8.310 nan 0.000 0.447 90 A N 2.557 125.237 122.820 -0.232 0.000 2.307 90 A HA 0.479 4.798 4.320 -0.000 0.000 0.271 90 A C 0.636 178.121 177.584 -0.164 0.000 1.188 90 A CA -0.164 51.774 52.037 -0.165 0.000 0.810 90 A CB 0.148 19.078 19.000 -0.117 0.000 1.123 90 A HN 0.494 nan 8.150 nan 0.000 0.509 91 R N -0.463 119.960 120.500 -0.127 0.000 2.686 91 R HA 0.437 4.777 4.340 -0.000 0.000 0.286 91 R C -0.694 175.526 176.300 -0.133 0.000 0.969 91 R CA -0.758 55.264 56.100 -0.130 0.000 0.898 91 R CB 1.686 31.955 30.300 -0.051 0.000 1.183 91 R HN 0.751 nan 8.270 nan 0.000 0.456 92 I N -0.659 119.797 120.570 -0.191 0.000 2.793 92 I HA 0.756 4.926 4.170 -0.000 0.000 0.313 92 I C -0.543 175.500 176.117 -0.123 0.000 0.998 92 I CA -0.831 60.348 61.300 -0.201 0.000 1.140 92 I CB 1.367 39.109 38.000 -0.430 0.000 1.327 92 I HN 0.641 nan 8.210 nan 0.000 0.491 93 A N 5.629 128.431 122.820 -0.030 0.000 2.365 93 A HA 0.693 5.013 4.320 -0.000 0.000 0.318 93 A C -0.967 176.733 177.584 0.192 0.000 1.091 93 A CA -0.721 51.344 52.037 0.048 0.000 0.763 93 A CB 1.383 20.398 19.000 0.026 0.000 1.248 93 A HN 0.893 nan 8.150 nan 0.000 0.442 94 L N 2.520 123.856 121.223 0.188 0.000 2.289 94 L HA 0.629 4.968 4.340 -0.000 0.000 0.285 94 L C -1.538 175.350 176.870 0.030 0.000 1.049 94 L CA -0.876 54.081 54.840 0.194 0.000 0.804 94 L CB 1.146 43.312 42.059 0.178 0.000 1.195 94 L HN 0.698 nan 8.230 nan 0.000 0.428 95 L N 3.054 124.289 121.223 0.020 0.000 2.362 95 L HA 0.462 4.801 4.340 -0.000 0.000 0.271 95 L C -0.773 176.157 176.870 0.100 0.000 1.002 95 L CA -0.719 54.081 54.840 -0.066 0.000 0.818 95 L CB 1.327 43.232 42.059 -0.257 0.000 1.298 95 L HN 0.339 nan 8.230 nan 0.000 0.420 96 H N 1.634 120.616 119.070 -0.148 0.000 2.746 96 H HA 0.383 4.938 4.556 -0.000 0.000 0.269 96 H C -1.003 174.272 175.328 -0.087 0.000 1.248 96 H CA -0.917 55.089 56.048 -0.071 0.000 1.258 96 H CB -0.170 29.566 29.762 -0.044 0.000 1.441 96 H HN 0.433 nan 8.280 nan 0.000 0.508 97 Y N 1.162 121.505 120.300 0.071 0.000 2.511 97 Y HA -0.109 4.441 4.550 -0.000 0.000 0.332 97 Y C 1.767 177.683 175.900 0.026 0.000 1.177 97 Y CA -0.031 58.091 58.100 0.035 0.000 1.422 97 Y CB 0.733 39.197 38.460 0.006 0.000 1.271 97 Y HN 0.348 nan 8.280 nan 0.000 0.550 98 V N 2.019 122.029 119.914 0.161 0.000 2.546 98 V HA -0.326 3.794 4.120 -0.000 0.000 0.254 98 V C 2.032 178.178 176.094 0.087 0.000 1.076 98 V CA 2.087 64.446 62.300 0.098 0.000 1.087 98 V CB -0.438 31.433 31.823 0.079 0.000 0.674 98 V HN 0.897 nan 8.190 nan 0.000 0.470 99 D N 0.419 120.890 120.400 0.119 0.000 2.088 99 D HA -0.103 4.537 4.640 -0.000 0.000 0.191 99 D C 1.779 178.100 176.300 0.036 0.000 0.992 99 D CA 2.496 56.533 54.000 0.063 0.000 0.831 99 D CB 0.039 40.864 40.800 0.041 0.000 0.973 99 D HN 0.500 nan 8.370 nan 0.000 0.447 100 G N 0.197 109.026 108.800 0.048 0.000 3.302 100 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 100 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 100 G C 0.142 175.032 174.900 -0.017 0.000 1.008 100 G CA 0.268 45.367 45.100 -0.003 0.000 0.852 100 G HN 0.471 nan 8.290 nan 0.000 0.485 101 E N 1.288 121.493 120.200 0.008 0.000 2.383 101 E HA 0.489 4.839 4.350 -0.000 0.000 0.264 101 E C -0.384 176.265 176.600 0.083 0.000 1.050 101 E CA -0.097 56.298 56.400 -0.008 0.000 0.896 101 E CB 0.471 30.128 29.700 -0.073 0.000 0.982 101 E HN 0.222 nan 8.360 nan 0.000 0.424 102 K N 3.565 123.976 120.400 0.019 0.000 2.221 102 K HA 0.491 4.811 4.320 -0.000 0.000 0.258 102 K C -0.330 176.274 176.600 0.007 0.000 0.944 102 K CA -0.693 55.616 56.287 0.037 0.000 0.823 102 K CB 1.799 34.255 32.500 -0.074 0.000 1.113 102 K HN 0.429 nan 8.250 nan 0.000 0.431 103 R N 1.412 121.950 120.500 0.063 0.000 2.817 103 R HA 0.364 4.704 4.340 -0.000 0.000 0.268 103 R C -1.126 175.163 176.300 -0.018 0.000 1.027 103 R CA -0.905 55.200 56.100 0.008 0.000 0.928 103 R CB 1.516 31.921 30.300 0.175 0.000 1.228 103 R HN 0.561 nan 8.270 nan 0.000 0.469 104 Y N 0.788 121.091 120.300 0.005 0.000 2.335 104 Y HA 0.453 5.003 4.550 -0.000 0.000 0.338 104 Y C -0.217 175.652 175.900 -0.052 0.000 0.977 104 Y CA -1.083 56.991 58.100 -0.044 0.000 1.114 104 Y CB 1.898 40.295 38.460 -0.105 0.000 1.182 104 Y HN 0.345 nan 8.280 nan 0.000 0.463 105 I N 5.419 126.090 120.570 0.169 0.000 2.608 105 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 105 I C -0.794 175.363 176.117 0.066 0.000 1.049 105 I CA -1.143 60.221 61.300 0.107 0.000 1.063 105 I CB 1.537 39.609 38.000 0.120 0.000 1.248 105 I HN 0.594 nan 8.210 nan 0.000 0.424 106 I N 7.710 128.339 120.570 0.098 0.000 2.578 106 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 106 I C 0.215 176.352 176.117 0.034 0.000 1.126 106 I CA -0.129 61.205 61.300 0.056 0.000 1.380 106 I CB 0.330 38.422 38.000 0.153 0.000 1.408 106 I HN 0.828 nan 8.210 nan 0.000 0.532 107 A N 10.041 132.845 122.820 -0.026 0.000 2.491 107 A HA 0.420 4.740 4.320 -0.000 0.000 0.261 107 A C -2.287 175.242 177.584 -0.091 0.000 1.101 107 A CA -0.939 51.078 52.037 -0.033 0.000 0.772 107 A CB -0.450 18.530 19.000 -0.034 0.000 1.043 107 A HN 0.690 nan 8.150 nan 0.000 0.501 108 P HA 0.273 nan 4.420 nan 0.000 0.284 108 P C -0.639 176.622 177.300 -0.065 0.000 1.287 108 P CA -0.583 62.420 63.100 -0.162 0.000 0.824 108 P CB 0.753 32.396 31.700 -0.095 0.000 1.180 109 D N -1.397 118.969 120.400 -0.057 0.000 2.423 109 D HA 0.293 4.933 4.640 -0.000 0.000 0.238 109 D C 1.627 177.928 176.300 0.002 0.000 1.142 109 D CA 2.063 56.052 54.000 -0.020 0.000 0.884 109 D CB -0.192 40.601 40.800 -0.012 0.000 1.199 109 D HN 0.690 nan 8.370 nan 0.000 0.438 110 G N 2.614 111.417 108.800 0.005 0.000 2.530 110 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.247 110 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.247 110 G C 0.515 175.421 174.900 0.010 0.000 1.067 110 G CA 0.287 45.393 45.100 0.010 0.000 0.650 110 G HN 0.573 nan 8.290 nan 0.000 0.531 111 L N 1.604 122.834 121.223 0.012 0.000 2.628 111 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 111 L C 0.429 177.301 176.870 0.003 0.000 1.209 111 L CA 1.479 56.325 54.840 0.011 0.000 0.930 111 L CB 0.096 42.165 42.059 0.016 0.000 1.183 111 L HN 0.616 nan 8.230 nan 0.000 0.492 112 Q N 2.547 122.346 119.800 -0.001 0.000 2.433 112 Q HA 0.453 4.793 4.340 -0.000 0.000 0.279 112 Q C -0.769 175.221 176.000 -0.017 0.000 1.105 112 Q CA -0.911 54.888 55.803 -0.006 0.000 0.815 112 Q CB 2.697 31.433 28.738 -0.002 0.000 1.403 112 Q HN 0.460 nan 8.270 nan 0.000 0.435 113 V N 1.238 121.139 119.914 -0.022 0.000 2.585 113 V HA 0.315 4.434 4.120 -0.000 0.000 0.296 113 V C 1.174 177.247 176.094 -0.036 0.000 1.035 113 V CA 1.607 63.884 62.300 -0.038 0.000 1.084 113 V CB 0.440 32.239 31.823 -0.040 0.000 0.953 113 V HN 1.098 nan 8.190 nan 0.000 0.483 114 G N 3.245 112.016 108.800 -0.048 0.000 2.184 114 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.206 114 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.206 114 G C 0.075 174.957 174.900 -0.030 0.000 0.995 114 G CA 0.019 45.097 45.100 -0.037 0.000 0.651 114 G HN 0.614 nan 8.290 nan 0.000 0.511 115 Q N -0.404 119.376 119.800 -0.033 0.000 2.185 115 Q HA 0.672 5.012 4.340 -0.000 0.000 0.225 115 Q C -0.038 175.941 176.000 -0.035 0.000 0.983 115 Q CA -0.412 55.377 55.803 -0.024 0.000 0.950 115 Q CB 1.052 29.780 28.738 -0.016 0.000 1.176 115 Q HN 0.351 nan 8.270 nan 0.000 0.510 116 Q N 1.043 120.828 119.800 -0.026 0.000 2.269 116 Q HA 0.485 4.825 4.340 -0.000 0.000 0.263 116 Q C -1.931 174.056 176.000 -0.021 0.000 0.983 116 Q CA -0.417 55.366 55.803 -0.035 0.000 0.777 116 Q CB 2.047 30.772 28.738 -0.021 0.000 1.273 116 Q HN 0.510 nan 8.270 nan 0.000 0.440 117 V N 3.671 123.562 119.914 -0.037 0.000 2.975 117 V HA 0.933 5.053 4.120 -0.000 0.000 0.318 117 V C -1.348 174.752 176.094 0.010 0.000 1.077 117 V CA -0.237 62.059 62.300 -0.006 0.000 1.000 117 V CB 1.937 33.759 31.823 -0.001 0.000 1.066 117 V HN 0.672 nan 8.190 nan 0.000 0.452 118 V N 3.279 123.226 119.914 0.056 0.000 3.242 118 V HA 0.939 5.059 4.120 -0.000 0.000 0.298 118 V C -0.203 175.967 176.094 0.128 0.000 1.352 118 V CA 0.075 62.434 62.300 0.100 0.000 1.052 118 V CB 1.897 33.770 31.823 0.083 0.000 1.101 118 V HN 1.646 nan 8.190 nan 0.000 0.446 119 A N 2.021 124.938 122.820 0.161 0.000 2.624 119 A HA 1.066 5.386 4.320 -0.000 0.000 0.267 119 A C 0.480 178.181 177.584 0.196 0.000 1.282 119 A CA -0.176 51.989 52.037 0.214 0.000 0.934 119 A CB 0.809 19.936 19.000 0.212 0.000 1.510 119 A HN 2.849 nan 8.150 nan 0.000 0.477 120 G N -2.264 106.724 108.800 0.314 0.000 2.675 120 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 120 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 120 G C -2.381 172.523 174.900 0.007 0.000 1.215 120 G CA -0.209 45.003 45.100 0.186 0.000 0.777 120 G HN 0.487 nan 8.290 nan 0.000 0.638 121 P HA 0.042 nan 4.420 nan 0.000 0.228 121 P C 1.215 178.365 177.300 -0.250 0.000 1.151 121 P CA 1.731 64.501 63.100 -0.549 0.000 0.770 121 P CB -0.009 31.172 31.700 -0.866 0.000 0.786 122 D N -0.453 119.890 120.400 -0.096 0.000 2.183 122 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 122 D C 0.730 177.035 176.300 0.010 0.000 0.962 122 D CA -0.026 53.964 54.000 -0.016 0.000 0.849 122 D CB -1.190 39.613 40.800 0.004 0.000 0.978 122 D HN -0.020 nan 8.370 nan 0.000 0.488 123 A N 2.125 124.952 122.820 0.012 0.000 2.602 123 A HA 0.049 4.369 4.320 -0.000 0.000 0.257 123 A C -1.881 175.723 177.584 0.032 0.000 0.973 123 A CA -0.403 51.653 52.037 0.032 0.000 0.862 123 A CB -0.481 18.544 19.000 0.042 0.000 0.855 123 A HN 0.291 nan 8.150 nan 0.000 0.492 124 P HA 0.099 nan 4.420 nan 0.000 0.276 124 P C -0.139 177.181 177.300 0.033 0.000 1.243 124 P CA -0.291 62.830 63.100 0.034 0.000 0.768 124 P CB 0.554 32.273 31.700 0.031 0.000 0.856 125 I N 4.882 125.472 120.570 0.034 0.000 3.051 125 I HA -0.094 4.075 4.170 -0.000 0.000 0.290 125 I C 1.091 177.227 176.117 0.031 0.000 1.166 125 I CA 1.313 62.633 61.300 0.032 0.000 1.479 125 I CB -1.800 36.220 38.000 0.033 0.000 1.505 125 I HN 0.577 nan 8.210 nan 0.000 0.654 126 Q N 3.830 123.650 119.800 0.032 0.000 2.593 126 Q HA 0.241 4.581 4.340 -0.000 0.000 0.242 126 Q C -1.019 175.006 176.000 0.042 0.000 0.944 126 Q CA -0.835 54.988 55.803 0.034 0.000 1.041 126 Q CB 0.882 29.638 28.738 0.030 0.000 1.588 126 Q HN -0.000 nan 8.270 nan 0.000 0.464 127 V N 2.837 122.781 119.914 0.050 0.000 3.182 127 V HA -0.149 3.971 4.120 -0.000 0.000 0.271 127 V C 1.493 177.630 176.094 0.072 0.000 1.563 127 V CA 2.670 65.012 62.300 0.071 0.000 1.521 127 V CB -0.554 31.308 31.823 0.064 0.000 0.820 127 V HN 1.240 nan 8.190 nan 0.000 0.434 128 G N 4.270 113.131 108.800 0.101 0.000 3.642 128 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.205 128 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.205 128 G C 0.234 175.177 174.900 0.072 0.000 1.526 128 G CA 0.034 45.189 45.100 0.091 0.000 1.097 128 G HN 0.764 nan 8.290 nan 0.000 0.596 129 N N 2.140 120.874 118.700 0.056 0.000 2.206 129 N HA 0.408 5.148 4.740 -0.000 0.000 0.226 129 N C 0.249 175.794 175.510 0.058 0.000 1.272 129 N CA 1.353 54.439 53.050 0.060 0.000 0.863 129 N CB 0.449 38.966 38.487 0.050 0.000 1.092 129 N HN 1.481 nan 8.380 nan 0.000 0.440 130 A N 0.653 123.530 122.820 0.096 0.000 2.455 130 A HA 0.712 5.032 4.320 -0.000 0.000 0.300 130 A C -1.268 176.384 177.584 0.114 0.000 1.040 130 A CA -0.553 51.558 52.037 0.123 0.000 0.697 130 A CB 0.923 20.055 19.000 0.220 0.000 1.265 130 A HN 0.382 nan 8.150 nan 0.000 0.407 131 L N 0.372 121.498 121.223 -0.162 0.000 2.600 131 L HA 0.677 5.017 4.340 -0.000 0.000 0.257 131 L C -2.924 173.413 176.870 -0.889 0.000 1.048 131 L CA -2.124 52.350 54.840 -0.609 0.000 0.869 131 L CB 0.825 42.727 42.059 -0.262 0.000 1.482 131 L HN 0.295 nan 8.230 nan 0.000 0.408 132 P HA 0.311 nan 4.420 nan 0.000 0.276 132 P C 0.972 178.244 177.300 -0.048 0.000 1.230 132 P CA -0.281 62.564 63.100 -0.426 0.000 0.776 132 P CB 0.609 32.223 31.700 -0.143 0.000 0.888 133 L N 3.199 124.421 121.223 -0.002 0.000 2.030 133 L HA -0.317 4.023 4.340 -0.000 0.000 0.222 133 L C 2.412 179.320 176.870 0.065 0.000 1.082 133 L CA 2.068 56.928 54.840 0.033 0.000 0.785 133 L CB -0.929 41.154 42.059 0.041 0.000 0.895 133 L HN 0.498 nan 8.230 nan 0.000 0.439 134 R N -0.740 119.814 120.500 0.092 0.000 2.388 134 R HA -0.187 4.153 4.340 -0.000 0.000 0.233 134 R C 1.219 177.409 176.300 -0.183 0.000 1.156 134 R CA 1.609 57.693 56.100 -0.026 0.000 1.036 134 R CB -0.623 29.648 30.300 -0.047 0.000 0.847 134 R HN 0.301 nan 8.270 nan 0.000 0.483 135 F N -0.121 119.794 119.950 -0.058 0.000 2.706 135 F HA 0.359 4.886 4.527 -0.000 0.000 0.313 135 F C 0.200 175.973 175.800 -0.045 0.000 1.096 135 F CA -0.960 57.010 58.000 -0.050 0.000 1.219 135 F CB 0.535 39.497 39.000 -0.064 0.000 1.051 135 F HN -0.140 nan 8.300 nan 0.000 0.568 136 I N 2.682 123.308 120.570 0.095 0.000 2.337 136 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 136 I C -2.102 174.026 176.117 0.019 0.000 1.046 136 I CA -2.627 58.701 61.300 0.046 0.000 1.324 136 I CB 0.052 38.066 38.000 0.024 0.000 1.409 136 I HN -0.192 nan 8.210 nan 0.000 0.494 137 P HA -0.100 nan 4.420 nan 0.000 0.261 137 P C -0.256 177.046 177.300 0.003 0.000 1.165 137 P CA -0.007 63.097 63.100 0.007 0.000 0.759 137 P CB 0.248 31.955 31.700 0.013 0.000 0.772 138 V N 4.387 124.298 119.914 -0.005 0.000 2.557 138 V HA 0.254 4.374 4.120 -0.000 0.000 0.301 138 V C 1.376 177.472 176.094 0.002 0.000 1.026 138 V CA 1.990 64.287 62.300 -0.004 0.000 1.137 138 V CB -0.596 31.221 31.823 -0.009 0.000 0.917 138 V HN 0.990 nan 8.190 nan 0.000 0.484 139 G N 3.609 112.412 108.800 0.005 0.000 2.184 139 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.206 139 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.206 139 G C 0.231 175.138 174.900 0.012 0.000 0.995 139 G CA 0.226 45.331 45.100 0.008 0.000 0.651 139 G HN 1.604 nan 8.290 nan 0.000 0.511 140 T N -0.305 114.257 114.554 0.014 0.000 2.856 140 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 140 T C 0.797 175.511 174.700 0.023 0.000 0.980 140 T CA -0.097 62.015 62.100 0.019 0.000 1.091 140 T CB 2.173 71.053 68.868 0.020 0.000 0.936 140 T HN 1.673 nan 8.240 nan 0.000 0.503 141 V N 1.532 121.464 119.914 0.031 0.000 3.003 141 V HA 0.810 4.930 4.120 -0.000 0.000 0.305 141 V C 0.202 176.326 176.094 0.050 0.000 1.078 141 V CA -0.596 61.728 62.300 0.040 0.000 1.083 141 V CB 0.983 32.835 31.823 0.047 0.000 1.039 141 V HN 0.990 nan 8.190 nan 0.000 0.481 142 V N 3.618 123.567 119.914 0.058 0.000 3.204 142 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 142 V C -1.018 175.125 176.094 0.083 0.000 1.328 142 V CA -0.126 62.200 62.300 0.044 0.000 1.035 142 V CB 2.241 34.056 31.823 -0.012 0.000 1.095 142 V HN 1.539 nan 8.190 nan 0.000 0.442 143 H N 2.501 121.584 119.070 0.022 0.000 2.949 143 H HA 0.767 5.323 4.556 -0.000 0.000 0.310 143 H C 0.283 175.621 175.328 0.016 0.000 1.405 143 H CA -0.387 55.669 56.048 0.014 0.000 1.253 143 H CB 1.570 31.341 29.762 0.015 0.000 1.932 143 H HN 2.082 nan 8.280 nan 0.000 0.602 144 A N 0.379 123.260 122.820 0.101 0.000 2.415 144 A HA -0.116 4.204 4.320 -0.000 0.000 0.292 144 A C -0.118 177.430 177.584 -0.060 0.000 1.452 144 A CA 0.871 52.911 52.037 0.004 0.000 0.750 144 A CB -2.518 16.529 19.000 0.078 0.000 1.099 144 A HN 0.464 nan 8.150 nan 0.000 0.391 145 V N 0.311 120.201 119.914 -0.040 0.000 2.863 145 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 145 V C 0.862 176.956 176.094 -0.000 0.000 1.061 145 V CA -0.529 61.764 62.300 -0.010 0.000 1.024 145 V CB 1.625 33.446 31.823 -0.003 0.000 1.049 145 V HN 0.673 nan 8.190 nan 0.000 0.471 146 E N 0.610 120.843 120.200 0.055 0.000 2.250 146 E HA 0.293 4.643 4.350 -0.000 0.000 0.269 146 E C 0.097 176.728 176.600 0.051 0.000 1.018 146 E CA -0.685 55.760 56.400 0.074 0.000 0.873 146 E CB 1.719 31.523 29.700 0.173 0.000 1.134 146 E HN 0.423 nan 8.360 nan 0.000 0.403 147 L N 1.054 122.300 121.223 0.038 0.000 2.316 147 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 147 L C -0.008 176.875 176.870 0.022 0.000 1.070 147 L CA 1.420 56.268 54.840 0.013 0.000 0.820 147 L CB 0.368 42.429 42.059 0.003 0.000 0.992 147 L HN 0.474 nan 8.230 nan 0.000 0.466 148 E N 0.252 120.483 120.200 0.052 0.000 2.340 148 E HA 0.335 4.684 4.350 -0.000 0.000 0.273 148 E C -2.530 174.113 176.600 0.071 0.000 0.891 148 E CA -2.286 54.147 56.400 0.054 0.000 0.757 148 E CB 1.784 31.508 29.700 0.038 0.000 1.231 148 E HN -0.120 nan 8.360 nan 0.000 0.439 149 P HA -0.065 nan 4.420 nan 0.000 0.268 149 P C -0.365 176.911 177.300 -0.040 0.000 1.205 149 P CA 0.057 63.152 63.100 -0.009 0.000 0.771 149 P CB 0.559 32.175 31.700 -0.139 0.000 0.858 150 K N 0.934 121.290 120.400 -0.075 0.000 3.349 150 K HA -0.172 4.147 4.320 -0.000 0.000 0.310 150 K C 0.928 177.696 176.600 0.279 0.000 1.267 150 K CA 1.214 57.461 56.287 -0.067 0.000 0.920 150 K CB -1.795 30.530 32.500 -0.293 0.000 1.240 150 K HN 0.631 nan 8.250 nan 0.000 0.453 151 K N 0.013 120.568 120.400 0.258 0.000 2.214 151 K HA 0.184 4.504 4.320 -0.000 0.000 0.201 151 K C 1.098 177.818 176.600 0.200 0.000 1.049 151 K CA 0.990 57.386 56.287 0.182 0.000 0.978 151 K CB 0.666 33.230 32.500 0.107 0.000 0.842 151 K HN 0.344 nan 8.250 nan 0.000 0.474 152 G N 0.807 109.744 108.800 0.227 0.000 2.334 152 G HA2 0.215 4.175 3.960 -0.000 0.000 0.566 152 G HA3 0.215 4.175 3.960 -0.000 0.000 0.566 152 G C -1.343 173.579 174.900 0.038 0.000 1.413 152 G CA -0.580 44.591 45.100 0.119 0.000 0.993 152 G HN 0.277 nan 8.290 nan 0.000 0.642 153 A N -0.193 122.592 122.820 -0.059 0.000 2.386 153 A HA 0.786 5.106 4.320 -0.000 0.000 0.248 153 A C 0.999 178.414 177.584 -0.281 0.000 1.082 153 A CA 1.194 53.125 52.037 -0.177 0.000 0.789 153 A CB 0.568 19.394 19.000 -0.291 0.000 1.025 153 A HN 1.111 nan 8.150 nan 0.000 0.490 154 K N -0.178 120.090 120.400 -0.220 0.000 2.633 154 K HA 0.140 4.460 4.320 -0.000 0.000 0.166 154 K C -0.992 175.533 176.600 -0.125 0.000 1.858 154 K CA -0.226 55.951 56.287 -0.182 0.000 1.287 154 K CB -0.036 32.412 32.500 -0.087 0.000 1.944 154 K HN 0.449 nan 8.250 nan 0.000 0.583 155 L N 1.344 122.516 121.223 -0.084 0.000 2.325 155 L HA 0.557 4.897 4.340 -0.000 0.000 0.279 155 L C 0.101 176.958 176.870 -0.022 0.000 1.054 155 L CA -0.026 54.788 54.840 -0.042 0.000 0.804 155 L CB 1.215 43.262 42.059 -0.021 0.000 1.200 155 L HN 0.325 nan 8.230 nan 0.000 0.436 156 A N 2.995 125.817 122.820 0.002 0.000 2.546 156 A HA -0.182 4.137 4.320 -0.000 0.000 0.295 156 A C 0.898 178.511 177.584 0.049 0.000 1.455 156 A CA 0.976 53.036 52.037 0.039 0.000 0.730 156 A CB -1.555 17.495 19.000 0.083 0.000 1.111 156 A HN 0.827 nan 8.150 nan 0.000 0.411 157 R N -0.621 119.883 120.500 0.007 0.000 2.531 157 R HA 0.479 4.818 4.340 -0.000 0.000 0.316 157 R C 0.799 177.094 176.300 -0.009 0.000 0.955 157 R CA 0.404 56.507 56.100 0.006 0.000 1.120 157 R CB 0.639 30.912 30.300 -0.045 0.000 1.361 157 R HN 1.115 nan 8.270 nan 0.000 0.534 158 A N 1.575 124.386 122.820 -0.015 0.000 2.272 158 A HA 0.696 5.015 4.320 -0.000 0.000 0.275 158 A C 0.207 177.754 177.584 -0.061 0.000 1.096 158 A CA -0.384 51.632 52.037 -0.036 0.000 0.822 158 A CB 0.348 19.345 19.000 -0.005 0.000 1.088 158 A HN 0.289 nan 8.150 nan 0.000 0.495 159 A N -0.404 122.349 122.820 -0.110 0.000 2.488 159 A HA 0.482 4.802 4.320 -0.000 0.000 0.249 159 A C 1.519 179.084 177.584 -0.032 0.000 1.083 159 A CA 0.622 52.598 52.037 -0.103 0.000 0.768 159 A CB -0.983 17.912 19.000 -0.177 0.000 1.017 159 A HN 2.710 nan 8.150 nan 0.000 0.496 160 G N 2.095 110.871 108.800 -0.041 0.000 2.175 160 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.265 160 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.265 160 G C 0.612 175.509 174.900 -0.004 0.000 0.979 160 G CA 1.460 46.551 45.100 -0.016 0.000 0.663 160 G HN 2.035 nan 8.290 nan 0.000 0.533 161 T N -1.836 112.714 114.554 -0.006 0.000 2.881 161 T HA 0.842 5.192 4.350 -0.000 0.000 0.278 161 T C 0.203 174.920 174.700 0.028 0.000 0.982 161 T CA 0.770 62.878 62.100 0.014 0.000 0.989 161 T CB 2.231 71.109 68.868 0.016 0.000 1.058 161 T HN 2.083 nan 8.240 nan 0.000 0.529 162 S N -0.804 114.920 115.700 0.041 0.000 2.688 162 S HA 0.638 5.108 4.470 -0.000 0.000 0.266 162 S C -1.164 173.464 174.600 0.047 0.000 1.061 162 S CA -0.756 57.483 58.200 0.064 0.000 0.844 162 S CB 0.448 63.695 63.200 0.077 0.000 1.103 162 S HN 1.789 nan 8.310 nan 0.000 0.471 163 A N 0.273 123.122 122.820 0.048 0.000 2.430 163 A HA 0.904 5.223 4.320 -0.000 0.000 0.300 163 A C -0.940 176.661 177.584 0.028 0.000 1.124 163 A CA -0.734 51.322 52.037 0.030 0.000 0.766 163 A CB 1.907 20.920 19.000 0.021 0.000 1.328 163 A HN 0.927 nan 8.150 nan 0.000 0.424 164 Q N 0.906 120.718 119.800 0.019 0.000 2.356 164 Q HA 0.465 4.805 4.340 -0.000 0.000 0.270 164 Q C -1.297 174.709 176.000 0.011 0.000 1.058 164 Q CA -0.804 55.009 55.803 0.017 0.000 0.802 164 Q CB 1.319 30.067 28.738 0.017 0.000 1.303 164 Q HN 0.657 nan 8.270 nan 0.000 0.444 165 I N 3.927 124.503 120.570 0.010 0.000 2.587 165 I HA -0.081 4.089 4.170 -0.000 0.000 0.284 165 I C 0.821 176.941 176.117 0.004 0.000 1.134 165 I CA 0.779 62.082 61.300 0.005 0.000 1.410 165 I CB 1.151 39.153 38.000 0.004 0.000 1.392 165 I HN 0.850 nan 8.210 nan 0.000 0.545 166 Q N 5.199 125.000 119.800 0.002 0.000 2.159 166 Q HA 0.297 4.637 4.340 -0.000 0.000 0.194 166 Q C 0.625 176.625 176.000 -0.000 0.000 0.968 166 Q CA 0.986 56.791 55.803 0.002 0.000 0.837 166 Q CB 0.505 29.245 28.738 0.002 0.000 0.920 166 Q HN 0.875 nan 8.270 nan 0.000 0.485 167 G N -1.110 107.689 108.800 -0.001 0.000 2.606 167 G HA2 0.579 4.539 3.960 -0.000 0.000 0.300 167 G HA3 0.579 4.539 3.960 -0.000 0.000 0.300 167 G C -1.499 173.398 174.900 -0.004 0.000 1.360 167 G CA -0.944 44.154 45.100 -0.004 0.000 0.783 167 G HN 0.019 nan 8.290 nan 0.000 0.484 168 R N -0.214 120.281 120.500 -0.008 0.000 2.778 168 R HA 0.653 4.993 4.340 -0.000 0.000 0.277 168 R C -1.140 175.159 176.300 -0.001 0.000 0.977 168 R CA -0.744 55.350 56.100 -0.010 0.000 0.950 168 R CB 2.330 32.610 30.300 -0.032 0.000 1.165 168 R HN 0.522 nan 8.270 nan 0.000 0.474 169 E N 0.941 121.146 120.200 0.009 0.000 2.649 169 E HA 0.192 4.542 4.350 -0.000 0.000 0.310 169 E C -0.206 176.392 176.600 -0.003 0.000 1.036 169 E CA -0.147 56.263 56.400 0.018 0.000 0.772 169 E CB 1.653 31.387 29.700 0.057 0.000 1.513 169 E HN 0.920 nan 8.360 nan 0.000 0.384 170 G N 3.523 112.297 108.800 -0.043 0.000 2.596 170 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.295 170 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.295 170 G C 0.552 175.358 174.900 -0.156 0.000 1.240 170 G CA 0.756 45.801 45.100 -0.091 0.000 0.985 170 G HN 0.603 nan 8.290 nan 0.000 0.555 171 D N -0.417 119.811 120.400 -0.287 0.000 2.309 171 D HA 0.126 4.766 4.640 -0.000 0.000 0.212 171 D C 0.722 176.679 176.300 -0.571 0.000 0.968 171 D CA 1.123 54.834 54.000 -0.480 0.000 0.882 171 D CB -0.004 40.368 40.800 -0.714 0.000 0.918 171 D HN 0.274 nan 8.370 nan 0.000 0.503 172 Y N -0.159 119.960 120.300 -0.301 0.000 2.387 172 Y HA 0.474 5.024 4.550 -0.000 0.000 0.330 172 Y C 0.211 176.028 175.900 -0.139 0.000 1.133 172 Y CA -1.763 56.188 58.100 -0.248 0.000 1.152 172 Y CB 1.118 39.464 38.460 -0.190 0.000 1.215 172 Y HN -0.334 nan 8.280 nan 0.000 0.466 173 V N 5.012 124.981 119.914 0.092 0.000 2.628 173 V HA 0.550 4.669 4.120 -0.000 0.000 0.306 173 V C -0.638 175.455 176.094 -0.002 0.000 1.045 173 V CA -0.928 61.388 62.300 0.026 0.000 0.905 173 V CB 1.517 33.351 31.823 0.017 0.000 0.997 173 V HN 0.645 nan 8.190 nan 0.000 0.436 174 I N 7.136 127.705 120.570 -0.003 0.000 2.325 174 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 174 I C -0.171 175.940 176.117 -0.011 0.000 1.019 174 I CA -0.100 61.193 61.300 -0.012 0.000 1.302 174 I CB 1.108 39.107 38.000 -0.001 0.000 1.401 174 I HN 0.407 nan 8.210 nan 0.000 0.485 175 L N 6.325 127.538 121.223 -0.018 0.000 2.313 175 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 175 L C 0.046 176.914 176.870 -0.004 0.000 1.010 175 L CA -0.938 53.897 54.840 -0.009 0.000 0.814 175 L CB 1.945 43.997 42.059 -0.013 0.000 1.304 175 L HN 0.541 nan 8.230 nan 0.000 0.441 176 R N 2.077 122.578 120.500 0.002 0.000 2.415 176 R HA 0.433 4.773 4.340 -0.000 0.000 0.292 176 R C -0.978 175.327 176.300 0.009 0.000 1.295 176 R CA -0.530 55.573 56.100 0.005 0.000 1.137 176 R CB 0.449 30.753 30.300 0.007 0.000 1.135 176 R HN 0.507 nan 8.270 nan 0.000 0.560 177 L N 4.469 125.696 121.223 0.007 0.000 2.499 177 L HA 0.133 4.473 4.340 -0.000 0.000 0.281 177 L C -1.257 175.621 176.870 0.014 0.000 1.234 177 L CA -1.519 53.327 54.840 0.010 0.000 0.839 177 L CB 0.198 42.261 42.059 0.006 0.000 1.104 177 L HN 0.358 nan 8.230 nan 0.000 0.500 178 P HA -0.170 nan 4.420 nan 0.000 0.219 178 P C 0.734 178.045 177.300 0.018 0.000 1.145 178 P CA 1.276 64.387 63.100 0.019 0.000 0.813 178 P CB 0.169 31.882 31.700 0.021 0.000 0.771 179 S N -1.857 113.852 115.700 0.016 0.000 2.618 179 S HA 0.367 4.837 4.470 -0.000 0.000 0.242 179 S C 1.615 176.223 174.600 0.014 0.000 0.972 179 S CA 0.332 58.542 58.200 0.016 0.000 1.004 179 S CB -0.636 62.574 63.200 0.016 0.000 0.778 179 S HN 0.331 nan 8.310 nan 0.000 0.459 180 G N 2.148 110.955 108.800 0.013 0.000 2.412 180 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 180 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 180 G C 0.092 174.997 174.900 0.009 0.000 1.038 180 G CA 0.524 45.631 45.100 0.011 0.000 0.628 180 G HN 0.591 nan 8.290 nan 0.000 0.531 181 E N 0.630 120.836 120.200 0.009 0.000 2.502 181 E HA 0.316 4.666 4.350 -0.000 0.000 0.261 181 E C 0.224 176.828 176.600 0.006 0.000 0.974 181 E CA -0.131 56.274 56.400 0.008 0.000 0.936 181 E CB 0.067 29.772 29.700 0.008 0.000 0.926 181 E HN 0.405 nan 8.360 nan 0.000 0.459 182 L N 4.733 125.960 121.223 0.006 0.000 2.295 182 L HA 0.508 4.848 4.340 -0.000 0.000 0.285 182 L C 0.094 176.966 176.870 0.003 0.000 1.035 182 L CA -0.511 54.331 54.840 0.004 0.000 0.806 182 L CB 1.498 43.560 42.059 0.005 0.000 1.214 182 L HN 0.551 nan 8.230 nan 0.000 0.426 183 R N 2.436 122.932 120.500 -0.007 0.000 2.698 183 R HA 0.412 4.752 4.340 -0.000 0.000 0.275 183 R C -1.273 174.991 176.300 -0.060 0.000 1.001 183 R CA -0.744 55.346 56.100 -0.018 0.000 0.896 183 R CB 1.891 32.177 30.300 -0.023 0.000 1.218 183 R HN 0.400 nan 8.270 nan 0.000 0.462 184 K N 2.106 122.447 120.400 -0.098 0.000 2.205 184 K HA 0.462 4.782 4.320 -0.000 0.000 0.279 184 K C -0.995 175.301 176.600 -0.506 0.000 1.027 184 K CA -0.607 55.530 56.287 -0.250 0.000 0.932 184 K CB 1.765 34.123 32.500 -0.237 0.000 1.032 184 K HN 0.232 nan 8.250 nan 0.000 0.466 185 V N 1.853 121.512 119.914 -0.424 0.000 2.925 185 V HA 0.111 4.231 4.120 -0.000 0.000 0.311 185 V C -0.541 175.542 176.094 -0.018 0.000 1.104 185 V CA -1.047 61.059 62.300 -0.323 0.000 0.954 185 V CB 1.739 33.496 31.823 -0.110 0.000 1.022 185 V HN 0.794 nan 8.190 nan 0.000 0.427 186 H N 1.682 120.840 119.070 0.147 0.000 2.928 186 H HA 0.246 4.802 4.556 -0.000 0.000 0.338 186 H C 1.356 176.786 175.328 0.171 0.000 1.047 186 H CA 1.301 57.574 56.048 0.376 0.000 1.435 186 H CB 1.541 31.445 29.762 0.236 0.000 1.428 186 H HN 0.845 nan 8.280 nan 0.000 0.590 187 G N 3.260 112.170 108.800 0.182 0.000 2.432 187 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 187 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 187 G C 1.308 176.361 174.900 0.256 0.000 1.135 187 G CA 0.266 45.465 45.100 0.166 0.000 0.767 187 G HN 0.613 nan 8.290 nan 0.000 0.550 188 E N -0.125 120.324 120.200 0.417 0.000 2.401 188 E HA -0.036 4.314 4.350 -0.000 0.000 0.199 188 E C 1.040 177.759 176.600 0.199 0.000 1.023 188 E CA -0.053 56.490 56.400 0.239 0.000 0.859 188 E CB -0.454 29.285 29.700 0.065 0.000 0.780 188 E HN 0.318 nan 8.360 nan 0.000 0.523 189 C N 1.598 121.024 119.300 0.211 0.000 2.653 189 C HA 0.076 4.536 4.460 -0.000 0.000 0.421 189 C C 0.755 175.888 174.990 0.238 0.000 1.334 189 C CA -0.658 58.494 59.018 0.223 0.000 1.885 189 C CB -1.168 26.675 27.740 0.172 0.000 2.645 189 C HN 0.161 nan 8.230 nan 0.000 0.601 190 Y N 1.132 121.548 120.300 0.194 0.000 2.307 190 Y HA 0.529 5.079 4.550 -0.000 0.000 0.324 190 Y C 0.561 176.523 175.900 0.104 0.000 1.238 190 Y CA 0.393 58.598 58.100 0.176 0.000 1.280 190 Y CB 0.845 39.475 38.460 0.282 0.000 1.248 190 Y HN 0.864 nan 8.280 nan 0.000 0.508 191 A N 1.312 124.194 122.820 0.102 0.000 2.574 191 A HA 0.556 4.876 4.320 -0.000 0.000 0.297 191 A C -1.033 176.529 177.584 -0.036 0.000 1.062 191 A CA -0.607 51.444 52.037 0.023 0.000 0.686 191 A CB 1.333 20.328 19.000 -0.009 0.000 1.285 191 A HN 0.572 nan 8.150 nan 0.000 0.403 192 T N 0.559 115.017 114.554 -0.159 0.000 2.771 192 T HA 0.506 4.856 4.350 -0.000 0.000 0.281 192 T C 0.028 174.526 174.700 -0.337 0.000 0.982 192 T CA -0.197 61.769 62.100 -0.224 0.000 0.978 192 T CB 0.682 69.418 68.868 -0.219 0.000 0.930 192 T HN 1.862 nan 8.240 nan 0.000 0.447 193 V N 5.603 125.448 119.914 -0.114 0.000 2.953 193 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 193 V C 1.045 177.194 176.094 0.092 0.000 1.138 193 V CA 2.034 64.324 62.300 -0.016 0.000 1.266 193 V CB -0.455 31.380 31.823 0.019 0.000 0.923 193 V HN 1.732 nan 8.190 nan 0.000 0.505 194 G N 3.658 112.541 108.800 0.138 0.000 2.712 194 G HA2 0.376 4.336 3.960 -0.000 0.000 0.683 194 G HA3 0.376 4.336 3.960 -0.000 0.000 0.683 194 G C -0.340 174.751 174.900 0.320 0.000 1.320 194 G CA -0.284 44.936 45.100 0.200 0.000 0.847 194 G HN 2.139 nan 8.290 nan 0.000 0.553 195 A N -0.977 121.929 122.820 0.142 0.000 2.294 195 A HA 0.798 5.118 4.320 -0.000 0.000 0.330 195 A C 1.552 179.033 177.584 -0.172 0.000 1.133 195 A CA 0.387 52.456 52.037 0.052 0.000 0.836 195 A CB 1.488 20.503 19.000 0.025 0.000 1.190 195 A HN 1.891 nan 8.150 nan 0.000 0.492 196 V N 1.323 121.104 119.914 -0.222 0.000 2.828 196 V HA 0.038 4.158 4.120 -0.000 0.000 0.260 196 V C 1.536 177.502 176.094 -0.213 0.000 1.101 196 V CA 1.459 63.553 62.300 -0.343 0.000 1.123 196 V CB -2.241 29.476 31.823 -0.177 0.000 0.704 196 V HN 1.918 nan 8.190 nan 0.000 0.493 197 G N 0.731 109.460 108.800 -0.119 0.000 2.880 197 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.686 197 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.686 197 G C 0.167 175.038 174.900 -0.048 0.000 1.505 197 G CA 0.383 45.441 45.100 -0.070 0.000 1.057 197 G HN 1.044 nan 8.290 nan 0.000 0.599 198 N N -1.170 117.523 118.700 -0.011 0.000 3.022 198 N HA -0.033 4.707 4.740 -0.000 0.000 0.246 198 N C 1.444 176.981 175.510 0.045 0.000 1.119 198 N CA 1.090 54.153 53.050 0.020 0.000 0.681 198 N CB -1.309 37.185 38.487 0.011 0.000 1.037 198 N HN 2.045 nan 8.380 nan 0.000 0.561 199 A N 0.005 122.846 122.820 0.034 0.000 2.076 199 A HA -0.177 4.142 4.320 -0.000 0.000 0.220 199 A C 1.729 179.351 177.584 0.064 0.000 1.160 199 A CA 1.731 53.795 52.037 0.044 0.000 0.653 199 A CB -0.191 18.825 19.000 0.026 0.000 0.801 199 A HN 0.657 nan 8.150 nan 0.000 0.455 200 D N -1.380 119.056 120.400 0.060 0.000 2.178 200 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 200 D C 1.545 177.889 176.300 0.072 0.000 0.980 200 D CA 1.530 55.560 54.000 0.049 0.000 0.842 200 D CB -0.232 40.587 40.800 0.032 0.000 0.948 200 D HN 0.720 nan 8.370 nan 0.000 0.472 201 H N 2.317 121.395 119.070 0.013 0.000 2.304 201 H HA -0.217 4.339 4.556 -0.000 0.000 0.287 201 H C 1.090 176.427 175.328 0.015 0.000 1.112 201 H CA 2.424 58.486 56.048 0.022 0.000 1.200 201 H CB -0.168 29.608 29.762 0.023 0.000 1.349 201 H HN 0.136 nan 8.280 nan 0.000 0.477 202 K N -0.457 119.932 120.400 -0.018 0.000 3.025 202 K HA 0.036 4.356 4.320 -0.000 0.000 0.260 202 K C 0.161 176.716 176.600 -0.075 0.000 1.023 202 K CA 0.588 56.821 56.287 -0.089 0.000 1.194 202 K CB 0.175 32.676 32.500 0.002 0.000 1.094 202 K HN 0.310 nan 8.250 nan 0.000 0.460 203 N N 0.876 119.524 118.700 -0.086 0.000 2.129 203 N HA 0.114 4.854 4.740 -0.000 0.000 0.222 203 N C 0.255 175.725 175.510 -0.066 0.000 1.303 203 N CA -0.237 52.778 53.050 -0.058 0.000 0.897 203 N CB 0.498 38.967 38.487 -0.030 0.000 1.093 203 N HN 0.419 nan 8.380 nan 0.000 0.501 204 I N 0.142 120.655 120.570 -0.095 0.000 2.618 204 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 204 I C 0.040 176.108 176.117 -0.080 0.000 1.146 204 I CA -0.262 60.992 61.300 -0.077 0.000 1.425 204 I CB 0.506 38.455 38.000 -0.085 0.000 1.383 204 I HN -0.396 nan 8.210 nan 0.000 0.562 205 V N 7.820 127.700 119.914 -0.056 0.000 2.334 205 V HA 0.132 4.252 4.120 -0.000 0.000 0.267 205 V C 1.124 177.175 176.094 -0.071 0.000 1.040 205 V CA -0.263 61.998 62.300 -0.065 0.000 0.866 205 V CB 0.957 32.753 31.823 -0.045 0.000 1.019 205 V HN 0.854 nan 8.190 nan 0.000 0.468 206 L N 4.200 125.371 121.223 -0.087 0.000 1.980 206 L HA -0.224 4.116 4.340 -0.000 0.000 0.232 206 L C 1.931 178.721 176.870 -0.134 0.000 1.092 206 L CA 2.718 57.493 54.840 -0.108 0.000 0.808 206 L CB -0.400 41.591 42.059 -0.113 0.000 0.908 206 L HN 0.930 nan 8.230 nan 0.000 0.442 207 G N -1.670 107.063 108.800 -0.113 0.000 2.793 207 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.197 207 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.197 207 G C 0.122 174.964 174.900 -0.097 0.000 2.112 207 G CA 0.130 45.172 45.100 -0.096 0.000 1.556 207 G HN 0.437 nan 8.290 nan 0.000 0.534 208 K N -0.026 120.265 120.400 -0.183 0.000 2.270 208 K HA 0.912 5.232 4.320 -0.000 0.000 0.248 208 K C 1.577 178.069 176.600 -0.180 0.000 1.076 208 K CA 0.128 56.317 56.287 -0.164 0.000 0.957 208 K CB 1.190 33.577 32.500 -0.189 0.000 1.400 208 K HN 0.755 nan 8.250 nan 0.000 0.573 209 A N 0.746 123.474 122.820 -0.154 0.000 1.874 209 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 209 A C 1.440 178.906 177.584 -0.196 0.000 1.189 209 A CA 1.341 53.299 52.037 -0.132 0.000 0.615 209 A CB -1.405 17.548 19.000 -0.078 0.000 0.830 209 A HN 0.727 nan 8.150 nan 0.000 0.443 210 G N -2.629 106.015 108.800 -0.259 0.000 2.466 210 G HA2 0.278 4.238 3.960 -0.000 0.000 0.279 210 G HA3 0.278 4.238 3.960 -0.000 0.000 0.279 210 G C 0.675 175.081 174.900 -0.824 0.000 1.410 210 G CA 0.777 45.614 45.100 -0.437 0.000 1.065 210 G HN 0.701 nan 8.290 nan 0.000 0.547 211 R N -2.853 116.583 120.500 -1.772 0.000 1.196 211 R HA -0.265 4.075 4.340 -0.000 0.000 0.018 211 R C 2.330 178.381 176.300 -0.415 0.000 0.961 211 R CA 2.478 57.838 56.100 -1.234 0.000 1.985 211 R CB -1.764 28.032 30.300 -0.840 0.000 0.134 211 R HN 0.420 nan 8.270 nan 0.000 0.731 212 S N -0.111 115.409 115.700 -0.300 0.000 2.442 212 S HA -0.023 4.447 4.470 -0.000 0.000 0.236 212 S C 1.411 175.991 174.600 -0.033 0.000 1.007 212 S CA 1.209 59.342 58.200 -0.112 0.000 0.965 212 S CB -0.135 63.007 63.200 -0.098 0.000 0.773 212 S HN 0.263 nan 8.310 nan 0.000 0.504 213 R N 0.303 120.762 120.500 -0.068 0.000 2.066 213 R HA 0.070 4.410 4.340 -0.000 0.000 0.224 213 R C 1.655 178.106 176.300 0.251 0.000 1.122 213 R CA 0.719 56.871 56.100 0.087 0.000 0.974 213 R CB -1.002 29.361 30.300 0.106 0.000 0.871 213 R HN 0.484 nan 8.270 nan 0.000 0.435 214 W N 1.237 122.581 121.300 0.074 0.000 2.504 214 W HA -0.043 4.617 4.660 -0.000 0.000 0.257 214 W C 1.327 177.911 176.519 0.108 0.000 1.225 214 W CA 0.394 57.798 57.345 0.098 0.000 1.205 214 W CB -0.812 28.697 29.460 0.081 0.000 1.137 214 W HN 0.047 nan 8.180 nan 0.000 0.612 215 L N -0.159 121.233 121.223 0.282 0.000 2.728 215 L HA 0.345 4.685 4.340 -0.000 0.000 0.238 215 L C 1.554 178.525 176.870 0.168 0.000 1.143 215 L CA 0.438 55.402 54.840 0.206 0.000 0.937 215 L CB -0.547 41.601 42.059 0.149 0.000 1.225 215 L HN 0.073 nan 8.230 nan 0.000 0.507 216 G N 1.682 110.584 108.800 0.171 0.000 2.225 216 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.264 216 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.264 216 G C 0.054 175.030 174.900 0.128 0.000 1.060 216 G CA -0.197 44.988 45.100 0.142 0.000 0.833 216 G HN 0.415 nan 8.290 nan 0.000 0.498 217 R N 0.484 121.054 120.500 0.118 0.000 2.358 217 R HA 0.352 4.692 4.340 -0.000 0.000 0.309 217 R C 0.483 176.847 176.300 0.106 0.000 1.026 217 R CA -0.964 55.205 56.100 0.115 0.000 0.909 217 R CB 1.205 31.558 30.300 0.089 0.000 1.153 217 R HN 0.167 nan 8.270 nan 0.000 0.515 218 R N 2.503 123.094 120.500 0.152 0.000 2.707 218 R HA 0.198 4.538 4.340 -0.000 0.000 0.270 218 R C -1.987 174.374 176.300 0.101 0.000 1.083 218 R CA -1.748 54.445 56.100 0.155 0.000 1.182 218 R CB 0.037 30.474 30.300 0.229 0.000 1.084 218 R HN 0.389 nan 8.270 nan 0.000 0.528 219 P HA -0.030 nan 4.420 nan 0.000 0.264 219 P C -0.781 176.357 177.300 -0.269 0.000 1.193 219 P CA 0.470 63.542 63.100 -0.048 0.000 0.763 219 P CB 0.262 31.962 31.700 -0.001 0.000 0.810 220 H N 2.314 121.027 119.070 -0.594 0.000 2.685 220 H HA 0.352 4.908 4.556 -0.000 0.000 0.286 220 H C -0.197 174.779 175.328 -0.587 0.000 1.102 220 H CA -1.016 54.337 56.048 -1.159 0.000 1.254 220 H CB 0.796 29.997 29.762 -0.934 0.000 1.397 220 H HN 0.201 nan 8.280 nan 0.000 0.473 221 V N 6.330 126.153 119.914 -0.153 0.000 2.583 221 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 221 V C 0.007 176.149 176.094 0.079 0.000 1.051 221 V CA -0.435 61.873 62.300 0.014 0.000 1.010 221 V CB 0.657 32.516 31.823 0.061 0.000 0.988 221 V HN 0.832 nan 8.190 nan 0.000 0.478 222 R N 4.538 125.012 120.500 -0.044 0.000 2.582 222 R HA 0.388 4.728 4.340 -0.000 0.000 0.271 222 R C 1.543 177.700 176.300 -0.238 0.000 1.078 222 R CA 0.258 56.285 56.100 -0.121 0.000 1.127 222 R CB 0.563 30.784 30.300 -0.132 0.000 1.038 222 R HN 0.948 nan 8.270 nan 0.000 0.500 223 G N 1.568 110.068 108.800 -0.500 0.000 2.639 223 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 223 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 223 G C 0.271 174.876 174.900 -0.492 0.000 1.267 223 G CA 0.741 45.128 45.100 -1.188 0.000 0.801 223 G HN 0.719 nan 8.290 nan 0.000 0.592 224 A N -0.260 122.437 122.820 -0.205 0.000 2.496 224 A HA 0.563 4.882 4.320 -0.000 0.000 0.278 224 A C 1.042 178.575 177.584 -0.085 0.000 1.137 224 A CA 1.322 53.320 52.037 -0.066 0.000 0.805 224 A CB -0.394 18.599 19.000 -0.012 0.000 1.077 224 A HN 1.876 nan 8.150 nan 0.000 0.513 225 A N 2.357 125.134 122.820 -0.072 0.000 2.973 225 A HA 0.111 4.431 4.320 -0.000 0.000 0.215 225 A C 0.552 178.112 177.584 -0.040 0.000 2.234 225 A CA 0.514 52.519 52.037 -0.053 0.000 1.408 225 A CB -1.161 17.802 19.000 -0.061 0.000 0.698 225 A HN 0.622 nan 8.150 nan 0.000 0.460 226 M N 0.875 120.443 119.600 -0.054 0.000 2.116 226 M HA 0.464 4.944 4.480 -0.000 0.000 0.235 226 M C 0.047 176.342 176.300 -0.008 0.000 1.193 226 M CA -0.285 55.000 55.300 -0.026 0.000 0.959 226 M CB 0.113 32.697 32.600 -0.027 0.000 1.313 226 M HN 0.461 nan 8.290 nan 0.000 0.530 227 N N -0.894 117.810 118.700 0.006 0.000 2.402 227 N HA 0.383 5.122 4.740 -0.000 0.000 0.294 227 N C -2.389 173.134 175.510 0.022 0.000 1.203 227 N CA -1.446 51.611 53.050 0.012 0.000 0.838 227 N CB 0.280 38.771 38.487 0.007 0.000 1.306 227 N HN 0.183 nan 8.380 nan 0.000 0.510 228 P HA -0.326 nan 4.420 nan 0.000 0.226 228 P C 1.415 178.723 177.300 0.013 0.000 1.154 228 P CA 1.754 64.867 63.100 0.022 0.000 0.918 228 P CB 0.033 31.741 31.700 0.014 0.000 0.790 229 V N -3.145 116.774 119.914 0.008 0.000 2.427 229 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 229 V C 1.721 177.812 176.094 -0.005 0.000 1.051 229 V CA 2.348 64.649 62.300 0.001 0.000 1.048 229 V CB -1.342 30.483 31.823 0.003 0.000 0.666 229 V HN 0.041 nan 8.190 nan 0.000 0.456 230 D N -0.919 119.484 120.400 0.005 0.000 2.249 230 D HA 0.091 4.730 4.640 -0.000 0.000 0.205 230 D C 0.691 177.006 176.300 0.025 0.000 0.962 230 D CA 1.201 55.204 54.000 0.004 0.000 0.860 230 D CB 0.128 40.934 40.800 0.011 0.000 0.955 230 D HN 0.694 nan 8.370 nan 0.000 0.505 231 H N -1.070 117.933 119.070 -0.110 0.000 3.121 231 H HA 0.068 4.624 4.556 -0.000 0.000 0.337 231 H C -2.220 173.042 175.328 -0.111 0.000 1.198 231 H CA -0.933 55.014 56.048 -0.169 0.000 1.274 231 H CB 2.142 31.786 29.762 -0.195 0.000 1.954 231 H HN -0.316 nan 8.280 nan 0.000 0.531 232 P HA -0.197 nan 4.420 nan 0.000 0.215 232 P C 1.173 178.641 177.300 0.280 0.000 1.163 232 P CA 1.651 64.756 63.100 0.008 0.000 0.894 232 P CB 0.153 31.776 31.700 -0.128 0.000 0.791 233 H N -0.152 119.122 119.070 0.341 0.000 2.426 233 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 233 H C 1.437 176.794 175.328 0.048 0.000 1.107 233 H CA -0.093 56.036 56.048 0.136 0.000 1.298 233 H CB -0.687 29.101 29.762 0.043 0.000 1.377 233 H HN 0.219 nan 8.280 nan 0.000 0.519 234 G N 0.262 109.182 108.800 0.199 0.000 2.765 234 G HA2 0.208 4.168 3.960 -0.000 0.000 0.230 234 G HA3 0.208 4.168 3.960 -0.000 0.000 0.230 234 G C 0.641 175.570 174.900 0.048 0.000 1.238 234 G CA 0.413 45.557 45.100 0.073 0.000 0.854 234 G HN 0.706 nan 8.290 nan 0.000 0.579 235 G N -0.643 108.169 108.800 0.020 0.000 2.451 235 G HA2 0.537 4.497 3.960 -0.000 0.000 0.208 235 G HA3 0.537 4.497 3.960 -0.000 0.000 0.208 235 G C 0.697 175.598 174.900 0.002 0.000 1.248 235 G CA 0.629 45.736 45.100 0.011 0.000 0.989 235 G HN 2.957 nan 8.290 nan 0.000 0.559 236 G N -0.869 107.931 108.800 -0.001 0.000 3.276 236 G HA2 0.205 4.165 3.960 -0.000 0.000 0.679 236 G HA3 0.205 4.165 3.960 -0.000 0.000 0.679 236 G C -0.102 174.793 174.900 -0.008 0.000 0.911 236 G CA 0.707 45.803 45.100 -0.007 0.000 0.797 236 G HN 1.144 nan 8.290 nan 0.000 0.503 237 E N 1.453 121.649 120.200 -0.007 0.000 1.795 237 E HA 0.425 4.775 4.350 -0.000 0.000 0.261 237 E C 1.073 177.667 176.600 -0.010 0.000 1.238 237 E CA 1.229 57.624 56.400 -0.007 0.000 1.001 237 E CB -0.023 29.673 29.700 -0.006 0.000 1.065 237 E HN 2.051 nan 8.360 nan 0.000 0.418 238 G N 3.234 112.028 108.800 -0.011 0.000 3.439 238 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.684 238 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.684 238 G C -0.177 174.714 174.900 -0.016 0.000 1.005 238 G CA -0.316 44.777 45.100 -0.013 0.000 0.837 238 G HN 0.610 nan 8.290 nan 0.000 0.470 239 R N -0.534 119.955 120.500 -0.019 0.000 2.429 239 R HA 0.184 4.523 4.340 -0.000 0.000 0.228 239 R C 0.497 176.782 176.300 -0.025 0.000 1.244 239 R CA 2.536 58.622 56.100 -0.023 0.000 1.199 239 R CB -0.765 29.521 30.300 -0.023 0.000 3.185 239 R HN 2.428 nan 8.270 nan 0.000 0.346 240 A N 5.595 128.396 122.820 -0.031 0.000 2.609 240 A HA 0.622 4.941 4.320 -0.000 0.000 0.291 240 A C -2.328 175.226 177.584 -0.051 0.000 1.096 240 A CA -0.757 51.259 52.037 -0.035 0.000 0.684 240 A CB 1.502 20.484 19.000 -0.030 0.000 1.282 240 A HN 0.604 nan 8.150 nan 0.000 0.412 241 P HA 0.170 nan 4.420 nan 0.000 0.269 241 P C 0.483 177.711 177.300 -0.118 0.000 1.601 241 P CA 0.026 63.079 63.100 -0.079 0.000 0.831 241 P CB -0.231 31.433 31.700 -0.061 0.000 1.688 242 R N -1.304 119.118 120.500 -0.130 0.000 1.639 242 R HA -0.196 4.143 4.340 -0.000 0.000 0.043 242 R C 1.272 177.515 176.300 -0.096 0.000 0.951 242 R CA 1.248 57.236 56.100 -0.187 0.000 1.908 242 R CB -2.332 27.738 30.300 -0.384 0.000 0.286 242 R HN 0.398 nan 8.270 nan 0.000 0.722 243 G N 0.685 109.425 108.800 -0.099 0.000 3.509 243 G HA2 0.004 3.963 3.960 -0.000 0.000 0.220 243 G HA3 0.004 3.963 3.960 -0.000 0.000 0.220 243 G C -0.409 174.459 174.900 -0.053 0.000 0.951 243 G CA 0.495 45.564 45.100 -0.052 0.000 0.844 243 G HN 0.578 nan 8.290 nan 0.000 0.568 244 R N 0.147 120.594 120.500 -0.088 0.000 0.959 244 R HA -0.087 4.253 4.340 -0.000 0.000 0.432 244 R C -3.400 172.886 176.300 -0.024 0.000 1.366 244 R CA 0.841 56.903 56.100 -0.064 0.000 1.194 244 R CB -1.788 28.488 30.300 -0.039 0.000 3.435 244 R HN 0.401 nan 8.270 nan 0.000 0.516 245 P HA 0.476 nan 4.420 nan 0.000 0.306 245 P C -2.665 174.655 177.300 0.034 0.000 1.399 245 P CA -1.515 61.584 63.100 -0.001 0.000 0.992 245 P CB 1.406 33.117 31.700 0.019 0.000 1.148 246 P HA 0.030 nan 4.420 nan 0.000 0.266 246 P C -0.810 176.630 177.300 0.233 0.000 1.118 246 P CA 1.338 64.541 63.100 0.171 0.000 0.749 246 P CB -0.177 31.588 31.700 0.109 0.000 0.708 247 A N 2.098 125.141 122.820 0.371 0.000 2.594 247 A HA 0.611 4.931 4.320 -0.000 0.000 0.296 247 A C -0.154 177.173 177.584 -0.429 0.000 1.061 247 A CA -0.210 51.796 52.037 -0.051 0.000 0.689 247 A CB 1.064 20.046 19.000 -0.030 0.000 1.280 247 A HN 0.481 nan 8.150 nan 0.000 0.406 248 S N 1.712 116.990 115.700 -0.703 0.000 2.617 248 S HA 0.575 5.045 4.470 -0.000 0.000 0.269 248 S C -1.374 172.568 174.600 -1.097 0.000 1.292 248 S CA -0.615 57.016 58.200 -0.948 0.000 1.010 248 S CB 0.835 63.155 63.200 -1.466 0.000 0.944 248 S HN 0.544 nan 8.310 nan 0.000 0.536 249 P HA -0.139 nan 4.420 nan 0.000 0.219 249 P C 0.592 177.250 177.300 -1.071 0.000 1.144 249 P CA 1.455 63.740 63.100 -1.358 0.000 0.806 249 P CB -0.085 30.870 31.700 -1.241 0.000 0.771 250 W N -1.105 119.986 121.300 -0.349 0.000 3.197 250 W HA 0.308 4.968 4.660 -0.000 0.000 0.274 250 W C 1.558 178.019 176.519 -0.096 0.000 1.297 250 W CA 0.895 58.163 57.345 -0.128 0.000 1.662 250 W CB -0.574 28.948 29.460 0.103 0.000 1.106 250 W HN 0.218 nan 8.180 nan 0.000 0.663 251 G N -0.181 108.519 108.800 -0.165 0.000 2.307 251 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.210 251 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.210 251 G C 0.104 175.032 174.900 0.047 0.000 1.005 251 G CA -0.203 44.869 45.100 -0.046 0.000 0.634 251 G HN 0.139 nan 8.290 nan 0.000 0.496 252 W N 2.487 123.840 121.300 0.087 0.000 2.190 252 W HA 0.693 5.353 4.660 -0.000 0.000 0.330 252 W C 0.293 176.857 176.519 0.076 0.000 1.299 252 W CA -0.870 56.525 57.345 0.084 0.000 1.215 252 W CB 0.036 29.558 29.460 0.104 0.000 1.147 252 W HN 0.221 nan 8.180 nan 0.000 0.563 253 Q N 1.310 121.305 119.800 0.326 0.000 2.428 253 Q HA -0.033 4.307 4.340 -0.000 0.000 0.276 253 Q C 0.599 176.783 176.000 0.306 0.000 1.059 253 Q CA 0.895 56.832 55.803 0.223 0.000 0.923 253 Q CB 0.752 29.600 28.738 0.184 0.000 1.283 253 Q HN 0.631 nan 8.270 nan 0.000 0.447 254 T N 0.472 115.138 114.554 0.188 0.000 3.332 254 T HA 0.109 4.459 4.350 -0.000 0.000 0.304 254 T C -0.637 174.161 174.700 0.163 0.000 0.971 254 T CA -0.237 61.988 62.100 0.210 0.000 0.954 254 T CB 0.269 69.173 68.868 0.060 0.000 1.175 254 T HN 0.194 nan 8.240 nan 0.000 0.519 255 K N 1.576 122.057 120.400 0.135 0.000 2.624 255 K HA 0.527 4.846 4.320 -0.000 0.000 0.200 255 K C 0.402 177.056 176.600 0.090 0.000 1.036 255 K CA -0.203 56.143 56.287 0.098 0.000 1.029 255 K CB 0.729 33.273 32.500 0.073 0.000 1.317 255 K HN 0.399 nan 8.250 nan 0.000 0.555 256 G N 2.242 111.098 108.800 0.095 0.000 2.452 256 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.275 256 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.275 256 G C -0.471 174.477 174.900 0.081 0.000 1.131 256 G CA -0.371 44.775 45.100 0.076 0.000 1.031 256 G HN 0.491 nan 8.290 nan 0.000 0.511 257 L N 0.748 122.032 121.223 0.101 0.000 2.366 257 L HA 0.416 4.756 4.340 -0.000 0.000 0.266 257 L C 0.722 177.624 176.870 0.053 0.000 1.010 257 L CA -0.892 54.001 54.840 0.088 0.000 0.879 257 L CB 0.543 42.684 42.059 0.137 0.000 1.228 257 L HN 0.222 nan 8.230 nan 0.000 0.439 258 K N 1.846 122.263 120.400 0.029 0.000 2.485 258 K HA 0.056 4.375 4.320 -0.000 0.000 0.277 258 K C 0.484 177.071 176.600 -0.021 0.000 0.990 258 K CA 0.267 56.558 56.287 0.007 0.000 0.994 258 K CB 1.112 33.614 32.500 0.004 0.000 0.906 258 K HN 0.551 nan 8.250 nan 0.000 0.488 259 T N 1.531 116.059 114.554 -0.043 0.000 3.138 259 T HA -0.018 4.331 4.350 -0.000 0.000 0.245 259 T C -0.132 174.524 174.700 -0.073 0.000 0.982 259 T CA -0.222 61.826 62.100 -0.086 0.000 1.134 259 T CB -0.011 68.776 68.868 -0.136 0.000 1.032 259 T HN 0.699 nan 8.240 nan 0.000 0.442 260 R N 3.111 123.578 120.500 -0.055 0.000 2.465 260 R HA -0.087 4.253 4.340 -0.000 0.000 0.273 260 R C -0.315 175.958 176.300 -0.044 0.000 0.952 260 R CA 0.416 56.489 56.100 -0.045 0.000 1.103 260 R CB -0.182 30.101 30.300 -0.028 0.000 0.861 260 R HN 0.144 nan 8.270 nan 0.000 0.425 261 K N 2.812 123.186 120.400 -0.043 0.000 2.447 261 K HA -0.070 4.250 4.320 -0.000 0.000 0.281 261 K C 0.965 177.546 176.600 -0.033 0.000 1.031 261 K CA 0.204 56.467 56.287 -0.040 0.000 1.019 261 K CB 0.492 32.969 32.500 -0.038 0.000 0.918 261 K HN 0.673 nan 8.250 nan 0.000 0.476 262 R N 2.828 123.309 120.500 -0.032 0.000 2.113 262 R HA -0.182 4.158 4.340 -0.000 0.000 0.244 262 R C 1.052 177.335 176.300 -0.029 0.000 1.142 262 R CA 1.968 58.051 56.100 -0.028 0.000 0.953 262 R CB 0.091 30.377 30.300 -0.025 0.000 0.860 262 R HN 0.559 nan 8.270 nan 0.000 0.438 263 R N 0.232 120.715 120.500 -0.029 0.000 2.359 263 R HA 0.087 4.427 4.340 -0.000 0.000 0.231 263 R C -0.017 176.264 176.300 -0.031 0.000 0.913 263 R CA -0.197 55.885 56.100 -0.030 0.000 1.075 263 R CB 0.313 30.598 30.300 -0.025 0.000 1.087 263 R HN 0.016 nan 8.270 nan 0.000 0.515 264 K N 3.010 123.392 120.400 -0.029 0.000 2.466 264 K HA -0.019 4.301 4.320 -0.000 0.000 0.278 264 K C -1.365 175.217 176.600 -0.031 0.000 1.048 264 K CA -0.906 55.368 56.287 -0.022 0.000 1.088 264 K CB 0.738 33.228 32.500 -0.017 0.000 0.884 264 K HN -0.087 nan 8.250 nan 0.000 0.478 265 P HA -0.185 nan 4.420 nan 0.000 0.219 265 P C 1.077 178.340 177.300 -0.061 0.000 1.146 265 P CA 1.098 64.173 63.100 -0.041 0.000 0.808 265 P CB 0.138 31.837 31.700 -0.001 0.000 0.779 266 S N -0.893 114.814 115.700 0.012 0.000 2.520 266 S HA -0.073 4.397 4.470 -0.000 0.000 0.249 266 S C 1.273 175.869 174.600 -0.006 0.000 0.983 266 S CA 0.600 58.849 58.200 0.081 0.000 0.958 266 S CB -0.853 62.402 63.200 0.091 0.000 0.750 266 S HN 0.145 nan 8.310 nan 0.000 0.527 267 S N 0.878 116.517 115.700 -0.101 0.000 2.375 267 S HA 0.279 4.748 4.470 -0.000 0.000 0.231 267 S C 1.058 175.478 174.600 -0.301 0.000 1.319 267 S CA 0.031 58.155 58.200 -0.127 0.000 0.983 267 S CB -0.214 62.922 63.200 -0.108 0.000 0.889 267 S HN 0.632 nan 8.310 nan 0.000 0.489 268 R N -1.212 119.121 120.500 -0.278 0.000 4.059 268 R HA -0.233 4.106 4.340 -0.000 0.000 0.421 268 R C 0.811 176.873 176.300 -0.398 0.000 1.034 268 R CA 1.960 57.822 56.100 -0.397 0.000 1.621 268 R CB -1.526 28.399 30.300 -0.625 0.000 2.247 268 R HN 0.458 nan 8.270 nan 0.000 0.540 269 F N 0.002 119.918 119.950 -0.057 0.000 2.712 269 F HA 0.260 4.787 4.527 -0.000 0.000 0.297 269 F C 0.846 176.589 175.800 -0.094 0.000 1.114 269 F CA -0.591 57.341 58.000 -0.114 0.000 1.305 269 F CB 0.253 39.146 39.000 -0.179 0.000 1.086 269 F HN -0.139 nan 8.300 nan 0.000 0.599 270 I N 0.219 120.837 120.570 0.079 0.000 2.395 270 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 270 I C 0.475 176.600 176.117 0.013 0.000 1.023 270 I CA -0.367 60.955 61.300 0.036 0.000 1.350 270 I CB 0.121 38.132 38.000 0.019 0.000 1.409 270 I HN 0.088 nan 8.210 nan 0.000 0.507 271 I N 3.299 123.876 120.570 0.012 0.000 4.327 271 I HA 0.595 4.764 4.170 -0.000 0.000 0.331 271 I C 0.657 176.776 176.117 0.004 0.000 1.348 271 I CA 0.103 61.407 61.300 0.006 0.000 1.152 271 I CB 0.272 38.278 38.000 0.011 0.000 1.151 271 I HN 0.702 nan 8.210 nan 0.000 0.410 272 A N 0.831 123.654 122.820 0.005 0.000 2.488 272 A HA 0.590 4.910 4.320 -0.000 0.000 0.298 272 A C 0.383 177.970 177.584 0.005 0.000 1.044 272 A CA -0.571 51.469 52.037 0.004 0.000 0.693 272 A CB 1.814 20.818 19.000 0.005 0.000 1.272 272 A HN 0.071 nan 8.150 nan 0.000 0.402 273 R N 0.624 121.127 120.500 0.005 0.000 2.104 273 R HA 0.103 4.443 4.340 -0.000 0.000 0.219 273 R C 0.857 177.162 176.300 0.008 0.000 1.150 273 R CA 2.196 58.299 56.100 0.006 0.000 0.900 273 R CB 0.010 30.314 30.300 0.006 0.000 0.804 273 R HN 0.872 nan 8.270 nan 0.000 0.448 274 R N -1.968 118.538 120.500 0.010 0.000 3.972 274 R HA 0.259 4.599 4.340 -0.000 0.000 0.228 274 R C -1.427 174.879 176.300 0.011 0.000 0.975 274 R CA -0.829 55.277 56.100 0.011 0.000 0.768 274 R CB 0.336 30.645 30.300 0.014 0.000 1.640 274 R HN 0.065 nan 8.270 nan 0.000 0.384 275 K N 0.536 120.943 120.400 0.012 0.000 2.527 275 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 275 K C -1.195 175.412 176.600 0.012 0.000 0.937 275 K CA -0.990 55.303 56.287 0.011 0.000 0.826 275 K CB 2.583 35.089 32.500 0.010 0.000 1.359 275 K HN 0.342 nan 8.250 nan 0.000 0.434 276 K N 0.000 120.406 120.400 0.011 0.000 2.780 276 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 276 K CA 0.000 56.294 56.287 0.011 0.000 0.838 276 K CB 0.000 32.508 32.500 0.013 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543