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 2qox_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.097 52.037 0.101 0.000 0.836 1 A CB 0.000 19.078 19.000 0.130 0.000 0.831 2 K N -0.058 120.348 120.400 0.011 0.000 2.144 2 K HA -0.125 4.195 4.320 0.000 0.000 0.209 2 K C 1.572 178.143 176.600 -0.049 0.000 1.047 2 K CA 2.001 58.278 56.287 -0.017 0.000 0.927 2 K CB -0.042 32.438 32.500 -0.033 0.000 0.716 2 K HN 0.466 nan 8.250 nan 0.000 0.454 3 L N -0.537 120.616 121.223 -0.117 0.000 2.470 3 L HA 0.041 4.381 4.340 0.000 0.000 0.219 3 L C 2.089 178.773 176.870 -0.310 0.000 1.071 3 L CA 1.129 55.854 54.840 -0.191 0.000 0.850 3 L CB -0.539 41.371 42.059 -0.248 0.000 1.040 3 L HN 0.267 nan 8.230 nan 0.000 0.475 4 H N 1.354 119.932 119.070 -0.820 0.000 2.252 4 H HA -0.237 4.319 4.556 0.000 0.000 0.292 4 H C 1.531 176.585 175.328 -0.456 0.000 1.082 4 H CA 2.748 58.030 56.048 -1.276 0.000 1.229 4 H CB -0.334 28.873 29.762 -0.926 0.000 1.353 4 H HN 0.388 nan 8.280 nan 0.000 0.488 5 D N -0.877 119.305 120.400 -0.363 0.000 2.117 5 D HA -0.189 4.451 4.640 0.000 0.000 0.197 5 D C 2.006 178.273 176.300 -0.055 0.000 0.987 5 D CA 1.334 55.166 54.000 -0.280 0.000 0.829 5 D CB -0.676 40.012 40.800 -0.186 0.000 0.961 5 D HN 0.444 nan 8.370 nan 0.000 0.460 6 Y N 0.257 120.513 120.300 -0.072 0.000 2.173 6 Y HA -0.398 4.152 4.550 0.000 0.000 0.282 6 Y C 2.132 178.133 175.900 0.168 0.000 1.192 6 Y CA 1.515 59.643 58.100 0.047 0.000 1.176 6 Y CB -0.485 38.025 38.460 0.083 0.000 0.969 6 Y HN 0.117 nan 8.280 nan 0.000 0.519 7 Y N 1.442 121.923 120.300 0.301 0.000 2.114 7 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 7 Y C 2.589 178.558 175.900 0.115 0.000 1.143 7 Y CA 2.425 60.732 58.100 0.345 0.000 1.135 7 Y CB -0.858 37.824 38.460 0.369 0.000 0.980 7 Y HN 0.084 nan 8.280 nan 0.000 0.499 8 K N 0.469 120.728 120.400 -0.235 0.000 2.002 8 K HA -0.182 4.138 4.320 0.000 0.000 0.209 8 K C 1.421 177.871 176.600 -0.250 0.000 1.048 8 K CA 2.197 58.273 56.287 -0.351 0.000 0.930 8 K CB -0.624 31.742 32.500 -0.223 0.000 0.714 8 K HN 0.384 nan 8.250 nan 0.000 0.438 9 D N 0.914 121.196 120.400 -0.196 0.000 2.088 9 D HA -0.163 4.477 4.640 0.000 0.000 0.196 9 D C 1.992 178.148 176.300 -0.240 0.000 0.983 9 D CA 1.132 55.016 54.000 -0.194 0.000 0.846 9 D CB -0.473 40.219 40.800 -0.180 0.000 0.992 9 D HN 0.292 nan 8.370 nan 0.000 0.448 10 E N 0.995 120.964 120.200 -0.385 0.000 2.001 10 E HA -0.091 4.259 4.350 0.000 0.000 0.195 10 E C 1.375 177.832 176.600 -0.238 0.000 1.002 10 E CA 0.563 56.703 56.400 -0.434 0.000 0.819 10 E CB -0.227 28.861 29.700 -1.020 0.000 0.769 10 E HN 0.019 nan 8.360 nan 0.000 0.454 11 V N 0.495 120.314 119.914 -0.158 0.000 4.031 11 V HA -0.119 4.001 4.120 0.000 0.000 0.263 11 V C 2.203 178.222 176.094 -0.125 0.000 0.872 11 V CA 0.550 62.829 62.300 -0.035 0.000 0.854 11 V CB -0.102 31.851 31.823 0.216 0.000 1.183 11 V HN 0.422 nan 8.190 nan 0.000 0.390 12 V N -0.846 118.992 119.914 -0.127 0.000 0.639 12 V HA -0.494 3.626 4.120 0.000 0.000 0.092 12 V C 2.207 178.288 176.094 -0.022 0.000 1.425 12 V CA 3.258 65.456 62.300 -0.170 0.000 3.259 12 V CB -2.002 29.598 31.823 -0.372 0.000 0.513 12 V HN 1.066 nan 8.190 nan 0.000 0.516 13 K N 1.446 121.810 120.400 -0.060 0.000 2.074 13 K HA -0.227 4.093 4.320 0.000 0.000 0.209 13 K C 1.903 178.509 176.600 0.010 0.000 1.048 13 K CA 2.258 58.532 56.287 -0.022 0.000 0.926 13 K CB -0.421 32.049 32.500 -0.051 0.000 0.713 13 K HN 0.586 nan 8.250 nan 0.000 0.444 14 K N 1.359 121.761 120.400 0.003 0.000 2.211 14 K HA -0.129 4.191 4.320 0.000 0.000 0.204 14 K C 1.750 178.397 176.600 0.078 0.000 1.047 14 K CA 1.385 57.685 56.287 0.022 0.000 0.935 14 K CB -0.017 32.491 32.500 0.014 0.000 0.728 14 K HN 0.370 nan 8.250 nan 0.000 0.452 15 L N -0.368 120.946 121.223 0.152 0.000 2.316 15 L HA -0.007 4.333 4.340 0.000 0.000 0.207 15 L C 2.426 179.439 176.870 0.237 0.000 1.070 15 L CA -0.124 54.893 54.840 0.295 0.000 0.820 15 L CB -0.373 41.968 42.059 0.471 0.000 0.992 15 L HN -0.028 nan 8.230 nan 0.000 0.466 16 M N 0.393 120.108 119.600 0.192 0.000 2.192 16 M HA -0.189 4.291 4.480 0.000 0.000 0.259 16 M C 2.225 178.567 176.300 0.070 0.000 1.071 16 M CA 2.406 57.796 55.300 0.150 0.000 1.082 16 M CB -1.547 31.104 32.600 0.084 0.000 1.373 16 M HN 0.472 nan 8.290 nan 0.000 0.408 17 T N -3.938 110.632 114.554 0.028 0.000 3.023 17 T HA 0.110 4.460 4.350 0.000 0.000 0.249 17 T C 1.679 176.335 174.700 -0.073 0.000 1.050 17 T CA -0.006 62.082 62.100 -0.020 0.000 1.088 17 T CB 0.399 69.252 68.868 -0.024 0.000 0.946 17 T HN 0.168 nan 8.240 nan 0.000 0.480 18 E N 1.499 121.653 120.200 -0.077 0.000 1.993 18 E HA -0.022 4.328 4.350 0.000 0.000 0.198 18 E C 1.023 177.398 176.600 -0.375 0.000 0.999 18 E CA 1.266 57.533 56.400 -0.221 0.000 0.850 18 E CB -0.331 29.277 29.700 -0.153 0.000 0.796 18 E HN 0.579 nan 8.360 nan 0.000 0.482 19 F N 0.821 120.559 119.950 -0.353 0.000 2.769 19 F HA 0.080 4.607 4.527 0.000 0.000 0.304 19 F C 0.917 176.408 175.800 -0.514 0.000 1.158 19 F CA 0.416 58.089 58.000 -0.546 0.000 1.398 19 F CB -0.745 37.625 39.000 -1.050 0.000 1.094 19 F HN 0.136 nan 8.300 nan 0.000 0.553 20 N N 0.054 118.649 118.700 -0.175 0.000 2.710 20 N HA -0.308 4.432 4.740 0.000 0.000 0.249 20 N C -0.850 174.663 175.510 0.006 0.000 1.059 20 N CA 0.171 53.181 53.050 -0.066 0.000 0.720 20 N CB -1.755 36.702 38.487 -0.050 0.000 0.983 20 N HN 0.211 nan 8.380 nan 0.000 0.544 21 Y N 0.811 121.184 120.300 0.122 0.000 2.828 21 Y HA -0.028 4.522 4.550 0.000 0.000 0.359 21 Y C 1.883 177.818 175.900 0.058 0.000 1.258 21 Y CA -0.024 58.130 58.100 0.091 0.000 1.652 21 Y CB -0.283 38.231 38.460 0.090 0.000 1.232 21 Y HN 0.279 nan 8.280 nan 0.000 0.513 22 N N 0.888 119.711 118.700 0.205 0.000 2.272 22 N HA -0.157 4.583 4.740 0.000 0.000 0.185 22 N C 0.484 176.056 175.510 0.104 0.000 1.014 22 N CA 0.969 54.091 53.050 0.120 0.000 0.870 22 N CB 0.220 38.762 38.487 0.093 0.000 0.975 22 N HN 0.353 nan 8.380 nan 0.000 0.433 23 S N -0.192 115.578 115.700 0.118 0.000 2.500 23 S HA 0.267 4.737 4.470 0.000 0.000 0.301 23 S C 0.770 175.406 174.600 0.060 0.000 1.092 23 S CA -0.769 57.473 58.200 0.070 0.000 1.030 23 S CB 2.202 65.429 63.200 0.045 0.000 1.031 23 S HN -0.021 nan 8.310 nan 0.000 0.483 24 V N 5.817 125.758 119.914 0.044 0.000 2.358 24 V HA 0.036 4.156 4.120 0.000 0.000 0.246 24 V C 1.591 177.699 176.094 0.023 0.000 1.047 24 V CA 1.801 64.120 62.300 0.032 0.000 1.035 24 V CB -0.400 31.435 31.823 0.020 0.000 0.658 24 V HN 0.909 nan 8.190 nan 0.000 0.452 25 M N 0.740 120.354 119.600 0.023 0.000 3.168 25 M HA 0.170 4.650 4.480 0.000 0.000 0.202 25 M C 0.938 177.232 176.300 -0.010 0.000 1.310 25 M CA 0.718 56.033 55.300 0.026 0.000 1.302 25 M CB -0.667 31.950 32.600 0.029 0.000 1.484 25 M HN 0.497 nan 8.290 nan 0.000 0.434 26 Q N -0.282 119.482 119.800 -0.060 0.000 2.534 26 Q HA 0.196 4.536 4.340 0.000 0.000 0.207 26 Q C -0.050 175.748 176.000 -0.335 0.000 0.735 26 Q CA 0.752 56.447 55.803 -0.179 0.000 0.904 26 Q CB 0.107 28.727 28.738 -0.196 0.000 1.294 26 Q HN 0.238 nan 8.270 nan 0.000 0.553 27 V N 2.879 122.561 119.914 -0.387 0.000 2.915 27 V HA -0.023 4.097 4.120 0.000 0.000 0.289 27 V C -2.299 173.735 176.094 -0.101 0.000 1.067 27 V CA -0.541 61.549 62.300 -0.349 0.000 1.238 27 V CB -1.284 30.576 31.823 0.062 0.000 0.809 27 V HN 0.130 nan 8.190 nan 0.000 0.449 28 P HA 0.035 nan 4.420 nan 0.000 0.242 28 P C 0.142 177.456 177.300 0.024 0.000 1.116 28 P CA 0.703 63.758 63.100 -0.074 0.000 0.954 28 P CB 0.102 31.753 31.700 -0.082 0.000 0.908 29 R N 1.775 122.276 120.500 0.001 0.000 2.580 29 R HA 0.405 4.745 4.340 0.000 0.000 0.267 29 R C 0.186 176.395 176.300 -0.153 0.000 1.125 29 R CA -0.895 55.115 56.100 -0.150 0.000 1.188 29 R CB 0.154 30.450 30.300 -0.006 0.000 1.155 29 R HN 0.130 nan 8.270 nan 0.000 0.586 30 V N 0.507 120.300 119.914 -0.202 0.000 3.051 30 V HA 0.204 4.324 4.120 0.000 0.000 0.306 30 V C -0.002 175.881 176.094 -0.351 0.000 1.083 30 V CA -0.111 62.032 62.300 -0.262 0.000 1.104 30 V CB 1.055 32.650 31.823 -0.379 0.000 1.027 30 V HN 0.730 nan 8.190 nan 0.000 0.483 31 E N 2.950 122.938 120.200 -0.354 0.000 2.378 31 E HA 0.310 4.660 4.350 0.000 0.000 0.282 31 E C -0.722 175.711 176.600 -0.279 0.000 0.910 31 E CA -0.861 55.359 56.400 -0.301 0.000 0.816 31 E CB 0.767 30.360 29.700 -0.179 0.000 1.359 31 E HN 0.757 nan 8.360 nan 0.000 0.397 32 K N 2.788 122.997 120.400 -0.318 0.000 4.845 32 K HA -0.238 4.082 4.320 0.000 0.000 0.562 32 K C -0.636 175.857 176.600 -0.179 0.000 1.537 32 K CA 0.629 56.775 56.287 -0.235 0.000 1.210 32 K CB -0.871 31.531 32.500 -0.162 0.000 1.864 32 K HN 0.345 nan 8.250 nan 0.000 0.275 33 I N 3.283 123.761 120.570 -0.154 0.000 3.138 33 I HA -0.008 4.162 4.170 0.000 0.000 0.288 33 I C 2.095 178.181 176.117 -0.052 0.000 1.148 33 I CA 0.704 61.965 61.300 -0.066 0.000 1.315 33 I CB 1.218 39.262 38.000 0.073 0.000 1.426 33 I HN 0.968 nan 8.210 nan 0.000 0.615 34 T N 0.759 115.300 114.554 -0.022 0.000 3.151 34 T HA 0.384 4.734 4.350 0.000 0.000 0.239 34 T C 0.638 175.309 174.700 -0.049 0.000 0.979 34 T CA -0.092 61.987 62.100 -0.035 0.000 1.194 34 T CB -0.463 68.396 68.868 -0.016 0.000 0.982 34 T HN 0.412 nan 8.240 nan 0.000 0.428 35 L N 1.232 122.440 121.223 -0.026 0.000 0.588 35 L HA -0.235 4.105 4.340 0.000 0.000 0.356 35 L C 0.451 177.300 176.870 -0.035 0.000 0.998 35 L CA 0.882 55.694 54.840 -0.046 0.000 1.223 35 L CB -0.228 41.743 42.059 -0.146 0.000 0.010 35 L HN 0.787 nan 8.230 nan 0.000 0.092 36 N N 1.287 119.973 118.700 -0.025 0.000 2.587 36 N HA 0.028 4.768 4.740 0.000 0.000 0.341 36 N C 0.516 176.019 175.510 -0.012 0.000 0.585 36 N CA 0.501 53.541 53.050 -0.017 0.000 1.401 36 N CB 0.049 38.533 38.487 -0.004 0.000 1.700 36 N HN 0.725 nan 8.380 nan 0.000 1.698 37 M N 0.803 120.403 119.600 -0.001 0.000 2.537 37 M HA -0.107 4.373 4.480 0.000 0.000 0.205 37 M C -0.578 175.720 176.300 -0.003 0.000 0.450 37 M CA 0.735 56.037 55.300 0.003 0.000 0.553 37 M CB -1.609 30.994 32.600 0.005 0.000 2.046 37 M HN 0.422 nan 8.290 nan 0.000 0.797 38 G N 0.992 109.790 108.800 -0.002 0.000 2.778 38 G HA2 0.336 4.296 3.960 0.000 0.000 0.287 38 G HA3 0.336 4.296 3.960 0.000 0.000 0.287 38 G C 0.580 175.475 174.900 -0.009 0.000 0.747 38 G CA 0.189 45.286 45.100 -0.005 0.000 1.961 38 G HN 0.507 nan 8.290 nan 0.000 0.539 39 V N 3.033 122.939 119.914 -0.013 0.000 2.667 39 V HA 0.242 4.362 4.120 0.000 0.000 0.252 39 V C 2.098 178.174 176.094 -0.031 0.000 1.065 39 V CA 2.557 64.844 62.300 -0.021 0.000 1.083 39 V CB -0.777 31.035 31.823 -0.018 0.000 0.692 39 V HN 1.258 nan 8.190 nan 0.000 0.468 40 G N -0.358 108.426 108.800 -0.025 0.000 2.536 40 G HA2 -0.352 3.608 3.960 0.000 0.000 0.277 40 G HA3 -0.352 3.608 3.960 0.000 0.000 0.277 40 G C 0.408 175.286 174.900 -0.037 0.000 1.155 40 G CA 0.828 45.914 45.100 -0.023 0.000 0.960 40 G HN 0.639 nan 8.290 nan 0.000 0.544 41 E N -1.930 118.250 120.200 -0.033 0.000 4.182 41 E HA -0.308 4.042 4.350 0.000 0.000 0.183 41 E C 2.376 178.942 176.600 -0.056 0.000 1.205 41 E CA 3.707 60.086 56.400 -0.034 0.000 2.410 41 E CB -1.929 27.746 29.700 -0.042 0.000 1.780 41 E HN 2.586 nan 8.360 nan 0.000 0.434 42 A N 0.346 123.091 122.820 -0.124 0.000 3.941 42 A HA -0.420 3.900 4.320 0.000 0.000 0.355 42 A C 1.722 179.180 177.584 -0.210 0.000 1.675 42 A CA 3.782 55.667 52.037 -0.254 0.000 0.874 42 A CB -1.994 16.653 19.000 -0.589 0.000 1.486 42 A HN 0.858 nan 8.150 nan 0.000 0.583 43 I N 0.525 120.960 120.570 -0.224 0.000 2.300 43 I HA -0.118 4.052 4.170 0.000 0.000 0.252 43 I C 2.593 178.698 176.117 -0.021 0.000 1.119 43 I CA 2.561 63.822 61.300 -0.064 0.000 1.384 43 I CB -0.651 37.420 38.000 0.120 0.000 1.062 43 I HN 0.850 nan 8.210 nan 0.000 0.426 44 A N -0.559 122.251 122.820 -0.018 0.000 1.834 44 A HA -0.287 4.033 4.320 0.000 0.000 0.216 44 A C 2.126 179.697 177.584 -0.021 0.000 1.203 44 A CA 2.525 54.555 52.037 -0.011 0.000 0.621 44 A CB -0.839 18.152 19.000 -0.015 0.000 0.841 44 A HN 0.560 nan 8.150 nan 0.000 0.446 45 D N -4.276 116.103 120.400 -0.036 0.000 2.401 45 D HA 0.176 4.816 4.640 0.000 0.000 0.269 45 D C 0.878 177.150 176.300 -0.045 0.000 1.117 45 D CA 0.477 54.458 54.000 -0.033 0.000 0.829 45 D CB 0.230 41.014 40.800 -0.025 0.000 1.350 45 D HN 0.355 nan 8.370 nan 0.000 0.529 46 K N -0.467 119.894 120.400 -0.065 0.000 10.031 46 K HA -0.329 3.991 4.320 0.000 0.000 0.514 46 K C 0.655 177.221 176.600 -0.057 0.000 0.374 46 K CA 1.970 58.211 56.287 -0.077 0.000 1.951 46 K CB -1.112 31.343 32.500 -0.074 0.000 0.736 46 K HN -0.010 nan 8.250 nan 0.000 1.121 47 K N 1.975 122.349 120.400 -0.043 0.000 2.668 47 K HA 0.065 4.385 4.320 0.000 0.000 0.204 47 K C 1.406 177.988 176.600 -0.030 0.000 1.016 47 K CA 0.866 57.133 56.287 -0.034 0.000 1.131 47 K CB -0.222 32.261 32.500 -0.028 0.000 0.891 47 K HN 0.554 nan 8.250 nan 0.000 0.499 48 L N -3.672 117.531 121.223 -0.033 0.000 2.693 48 L HA 0.231 4.571 4.340 0.000 0.000 0.235 48 L C 1.136 177.990 176.870 -0.027 0.000 1.127 48 L CA 0.014 54.838 54.840 -0.027 0.000 0.914 48 L CB 0.068 42.111 42.059 -0.026 0.000 1.193 48 L HN 0.044 nan 8.230 nan 0.000 0.502 49 L N 1.349 122.551 121.223 -0.034 0.000 2.253 49 L HA 0.008 4.348 4.340 0.000 0.000 0.205 49 L C 2.159 179.012 176.870 -0.028 0.000 1.078 49 L CA 1.497 56.318 54.840 -0.033 0.000 0.805 49 L CB -0.487 41.547 42.059 -0.042 0.000 0.963 49 L HN 0.472 nan 8.230 nan 0.000 0.459 50 D N -0.567 119.816 120.400 -0.030 0.000 2.203 50 D HA -0.280 4.361 4.640 0.000 0.000 0.199 50 D C 1.379 177.665 176.300 -0.023 0.000 0.997 50 D CA 1.577 55.561 54.000 -0.027 0.000 0.863 50 D CB -0.620 40.164 40.800 -0.027 0.000 0.928 50 D HN 0.506 nan 8.370 nan 0.000 0.458 51 N N 1.265 119.953 118.700 -0.020 0.000 2.080 51 N HA -0.046 4.694 4.740 0.000 0.000 0.189 51 N C 2.096 177.599 175.510 -0.012 0.000 1.036 51 N CA 1.039 54.080 53.050 -0.015 0.000 0.846 51 N CB -0.218 38.263 38.487 -0.010 0.000 1.015 51 N HN 0.171 nan 8.380 nan 0.000 0.423 52 A N 0.874 123.687 122.820 -0.012 0.000 2.139 52 A HA -0.063 4.257 4.320 0.000 0.000 0.221 52 A C 2.107 179.681 177.584 -0.016 0.000 1.159 52 A CA 1.760 53.791 52.037 -0.009 0.000 0.662 52 A CB -0.507 18.485 19.000 -0.012 0.000 0.796 52 A HN 0.419 nan 8.150 nan 0.000 0.463 53 A N -0.649 122.158 122.820 -0.022 0.000 1.884 53 A HA 0.464 4.784 4.320 0.000 0.000 0.212 53 A C 2.473 180.039 177.584 -0.031 0.000 1.265 53 A CA 1.265 53.285 52.037 -0.028 0.000 0.626 53 A CB -1.201 17.782 19.000 -0.029 0.000 0.943 53 A HN 1.007 nan 8.150 nan 0.000 0.466 54 A N 0.659 123.462 122.820 -0.028 0.000 1.917 54 A HA -0.254 4.066 4.320 0.000 0.000 0.219 54 A C 1.629 179.194 177.584 -0.032 0.000 1.182 54 A CA 2.337 54.355 52.037 -0.031 0.000 0.633 54 A CB -0.886 18.097 19.000 -0.028 0.000 0.819 54 A HN 0.474 nan 8.150 nan 0.000 0.448 55 D N -0.463 119.925 120.400 -0.020 0.000 2.178 55 D HA -0.102 4.538 4.640 0.000 0.000 0.201 55 D C 1.800 178.091 176.300 -0.015 0.000 0.980 55 D CA 0.475 54.470 54.000 -0.009 0.000 0.842 55 D CB -0.193 40.617 40.800 0.016 0.000 0.948 55 D HN 0.267 nan 8.370 nan 0.000 0.472 56 L N 0.703 121.912 121.223 -0.024 0.000 1.988 56 L HA -0.025 4.315 4.340 0.000 0.000 0.207 56 L C 2.206 179.032 176.870 -0.073 0.000 1.071 56 L CA 1.484 56.297 54.840 -0.044 0.000 0.744 56 L CB -1.162 40.868 42.059 -0.048 0.000 0.893 56 L HN 0.007 nan 8.230 nan 0.000 0.433 57 A N -0.472 122.310 122.820 -0.064 0.000 2.076 57 A HA -0.112 4.208 4.320 0.000 0.000 0.220 57 A C 2.220 179.761 177.584 -0.072 0.000 1.160 57 A CA 1.384 53.381 52.037 -0.068 0.000 0.653 57 A CB -0.596 18.372 19.000 -0.052 0.000 0.801 57 A HN 0.487 nan 8.150 nan 0.000 0.455 58 A N -0.959 121.817 122.820 -0.073 0.000 2.239 58 A HA 0.244 4.564 4.320 0.000 0.000 0.209 58 A C 1.638 179.144 177.584 -0.130 0.000 1.171 58 A CA 1.273 53.256 52.037 -0.090 0.000 0.768 58 A CB -0.430 18.521 19.000 -0.082 0.000 0.790 58 A HN 0.565 nan 8.150 nan 0.000 0.478 59 I N -1.807 118.689 120.570 -0.123 0.000 4.398 59 I HA 0.055 4.225 4.170 0.000 0.000 0.310 59 I C 0.553 176.586 176.117 -0.140 0.000 1.232 59 I CA 0.517 61.738 61.300 -0.132 0.000 1.312 59 I CB 0.417 38.359 38.000 -0.097 0.000 1.347 59 I HN 0.213 nan 8.210 nan 0.000 0.454 60 S N 1.331 116.930 115.700 -0.168 0.000 2.422 60 S HA 0.484 4.954 4.470 0.000 0.000 0.308 60 S C 1.000 175.547 174.600 -0.087 0.000 1.097 60 S CA -0.141 57.962 58.200 -0.162 0.000 1.099 60 S CB 1.426 64.507 63.200 -0.198 0.000 0.976 60 S HN 0.321 nan 8.310 nan 0.000 0.471 61 G N 2.914 111.682 108.800 -0.053 0.000 2.491 61 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 61 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 61 G C 0.873 175.750 174.900 -0.037 0.000 1.180 61 G CA 0.738 45.818 45.100 -0.033 0.000 0.774 61 G HN 0.912 nan 8.290 nan 0.000 0.562 62 Q N 0.343 120.118 119.800 -0.041 0.000 2.726 62 Q HA 0.044 4.384 4.340 0.000 0.000 0.242 62 Q C -0.067 175.907 176.000 -0.044 0.000 1.130 62 Q CA 0.002 55.782 55.803 -0.039 0.000 1.031 62 Q CB 0.354 29.066 28.738 -0.043 0.000 1.326 62 Q HN 0.309 nan 8.270 nan 0.000 0.572 63 K N 1.214 121.592 120.400 -0.038 0.000 2.316 63 K HA 0.227 4.547 4.320 0.000 0.000 0.289 63 K C -2.261 174.315 176.600 -0.041 0.000 1.070 63 K CA -1.725 54.541 56.287 -0.036 0.000 0.928 63 K CB 0.321 32.804 32.500 -0.029 0.000 1.039 63 K HN 0.271 nan 8.250 nan 0.000 0.480 64 P HA -0.072 nan 4.420 nan 0.000 0.258 64 P C -0.903 176.374 177.300 -0.037 0.000 1.214 64 P CA -0.182 62.890 63.100 -0.046 0.000 0.872 64 P CB 0.214 31.886 31.700 -0.046 0.000 0.890 65 L N 5.432 126.633 121.223 -0.036 0.000 2.455 65 L HA 0.247 4.587 4.340 0.000 0.000 0.272 65 L C -0.076 176.779 176.870 -0.025 0.000 1.174 65 L CA -0.218 54.605 54.840 -0.029 0.000 0.869 65 L CB 0.137 42.179 42.059 -0.028 0.000 1.130 65 L HN 0.241 nan 8.230 nan 0.000 0.474 66 I N 4.527 125.084 120.570 -0.021 0.000 2.392 66 I HA 0.477 4.648 4.170 0.000 0.000 0.295 66 I C 0.316 176.427 176.117 -0.010 0.000 0.985 66 I CA 0.140 61.430 61.300 -0.017 0.000 1.221 66 I CB 1.516 39.504 38.000 -0.020 0.000 1.366 66 I HN 0.835 nan 8.210 nan 0.000 0.467 67 T N 3.472 118.024 114.554 -0.004 0.000 2.847 67 T HA 0.528 4.878 4.350 0.000 0.000 0.279 67 T C 0.530 175.240 174.700 0.018 0.000 0.984 67 T CA -0.421 61.683 62.100 0.007 0.000 0.988 67 T CB 1.691 70.566 68.868 0.012 0.000 1.040 67 T HN 0.638 nan 8.240 nan 0.000 0.528 68 K N 0.565 120.983 120.400 0.030 0.000 3.533 68 K HA 0.838 5.158 4.320 0.000 0.000 0.215 68 K C 0.766 177.415 176.600 0.080 0.000 1.143 68 K CA 0.424 56.741 56.287 0.050 0.000 1.479 68 K CB -0.371 32.154 32.500 0.042 0.000 2.075 68 K HN 0.912 nan 8.250 nan 0.000 0.476 69 A N -1.247 121.615 122.820 0.070 0.000 5.810 69 A HA 0.691 5.011 4.320 0.000 0.000 0.151 69 A C -0.305 177.307 177.584 0.046 0.000 0.903 69 A CA 0.379 52.461 52.037 0.074 0.000 1.207 69 A CB 0.665 19.726 19.000 0.101 0.000 2.339 69 A HN 0.237 nan 8.150 nan 0.000 1.102 70 R N -2.034 118.487 120.500 0.035 0.000 5.383 70 R HA 0.065 4.405 4.340 0.000 0.000 0.041 70 R C 1.493 177.798 176.300 0.009 0.000 0.786 70 R CA 0.492 56.604 56.100 0.021 0.000 1.796 70 R CB -0.782 29.529 30.300 0.019 0.000 1.039 70 R HN 0.564 nan 8.270 nan 0.000 0.437 71 K N 1.416 121.819 120.400 0.005 0.000 2.228 71 K HA -0.176 4.144 4.320 0.000 0.000 0.205 71 K C 0.904 177.490 176.600 -0.024 0.000 1.045 71 K CA 2.420 58.701 56.287 -0.010 0.000 0.931 71 K CB -0.135 32.358 32.500 -0.012 0.000 0.727 71 K HN 0.388 nan 8.250 nan 0.000 0.458 72 S N -1.589 114.095 115.700 -0.026 0.000 1.694 72 S HA -0.214 4.256 4.470 0.000 0.000 0.236 72 S C 0.358 174.904 174.600 -0.091 0.000 0.821 72 S CA 1.432 59.599 58.200 -0.056 0.000 1.530 72 S CB -1.639 61.539 63.200 -0.038 0.000 1.703 72 S HN 0.175 nan 8.310 nan 0.000 0.517 73 V N 3.129 122.996 119.914 -0.077 0.000 3.032 73 V HA 0.540 4.660 4.120 0.000 0.000 0.307 73 V C 0.743 176.755 176.094 -0.136 0.000 1.097 73 V CA 0.782 63.021 62.300 -0.101 0.000 1.191 73 V CB 0.375 32.148 31.823 -0.083 0.000 0.964 73 V HN 1.642 nan 8.190 nan 0.000 0.494 74 A N 2.374 125.068 122.820 -0.210 0.000 2.489 74 A HA 0.602 4.922 4.320 0.000 0.000 0.293 74 A C 0.700 177.945 177.584 -0.566 0.000 1.004 74 A CA -0.092 51.706 52.037 -0.398 0.000 0.626 74 A CB 0.093 18.886 19.000 -0.344 0.000 1.345 74 A HN 1.190 nan 8.150 nan 0.000 0.447 75 G N -0.731 107.490 108.800 -0.964 0.000 2.708 75 G HA2 0.337 4.297 3.960 0.000 0.000 0.210 75 G HA3 0.337 4.297 3.960 0.000 0.000 0.210 75 G C 0.404 174.962 174.900 -0.569 0.000 1.141 75 G CA 1.600 46.275 45.100 -0.708 0.000 0.788 75 G HN 0.584 nan 8.290 nan 0.000 0.531 76 F N -0.954 118.968 119.950 -0.046 0.000 3.084 76 F HA 0.723 5.250 4.527 0.000 0.000 0.232 76 F C 1.285 177.033 175.800 -0.086 0.000 1.511 76 F CA -0.984 56.990 58.000 -0.044 0.000 0.942 76 F CB -0.052 38.929 39.000 -0.032 0.000 1.935 76 F HN -0.242 nan 8.300 nan 0.000 0.403 77 K N -0.022 120.459 120.400 0.135 0.000 3.257 77 K HA 0.484 4.804 4.320 0.000 0.000 0.185 77 K C -0.798 175.570 176.600 -0.386 0.000 1.120 77 K CA 0.185 56.417 56.287 -0.093 0.000 1.419 77 K CB -0.374 32.131 32.500 0.009 0.000 1.952 77 K HN 0.384 nan 8.250 nan 0.000 0.477 78 I N 0.798 120.638 120.570 -1.218 0.000 8.714 78 I HA -0.242 3.928 4.170 0.000 0.000 0.126 78 I C -1.178 174.594 176.117 -0.575 0.000 1.854 78 I CA 1.155 61.607 61.300 -1.413 0.000 2.050 78 I CB -0.554 37.149 38.000 -0.495 0.000 3.870 78 I HN 0.484 nan 8.210 nan 0.000 0.173 79 R N 4.287 124.614 120.500 -0.289 0.000 2.518 79 R HA 0.535 4.875 4.340 0.000 0.000 0.296 79 R C 0.391 176.738 176.300 0.079 0.000 1.080 79 R CA -0.875 55.213 56.100 -0.020 0.000 0.922 79 R CB 1.650 31.985 30.300 0.057 0.000 1.184 79 R HN 0.554 nan 8.270 nan 0.000 0.445 80 Q N 1.450 121.273 119.800 0.039 0.000 2.568 80 Q HA -0.360 3.980 4.340 0.000 0.000 0.445 80 Q C 1.415 177.467 176.000 0.087 0.000 0.761 80 Q CA 2.797 58.630 55.803 0.051 0.000 1.001 80 Q CB -1.524 27.238 28.738 0.040 0.000 1.716 80 Q HN 0.833 nan 8.270 nan 0.000 1.044 81 G N -1.264 107.592 108.800 0.094 0.000 2.771 81 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 81 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 81 G C -0.052 174.947 174.900 0.165 0.000 1.331 81 G CA 0.840 45.997 45.100 0.095 0.000 0.812 81 G HN 0.905 nan 8.290 nan 0.000 0.628 82 Y N 1.617 121.924 120.300 0.012 0.000 2.929 82 Y HA -0.144 4.406 4.550 0.000 0.000 0.184 82 Y C -1.803 174.102 175.900 0.010 0.000 1.541 82 Y CA -0.374 57.735 58.100 0.014 0.000 0.948 82 Y CB -1.104 37.372 38.460 0.026 0.000 1.494 82 Y HN 0.176 nan 8.280 nan 0.000 0.342 83 P HA 0.047 nan 4.420 nan 0.000 0.269 83 P C 0.502 177.792 177.300 -0.017 0.000 1.211 83 P CA 0.744 63.824 63.100 -0.034 0.000 0.781 83 P CB 0.858 32.509 31.700 -0.082 0.000 0.877 84 I N -0.382 120.195 120.570 0.012 0.000 3.231 84 I HA 0.449 4.619 4.170 0.000 0.000 0.271 84 I C 0.493 176.610 176.117 -0.000 0.000 1.035 84 I CA 0.649 61.964 61.300 0.026 0.000 1.757 84 I CB 0.154 38.198 38.000 0.074 0.000 1.803 84 I HN 0.433 nan 8.210 nan 0.000 0.392 85 G N -0.321 108.482 108.800 0.004 0.000 3.015 85 G HA2 0.534 4.494 3.960 0.000 0.000 0.281 85 G HA3 0.534 4.494 3.960 0.000 0.000 0.281 85 G C -1.455 173.439 174.900 -0.010 0.000 1.386 85 G CA -0.022 45.075 45.100 -0.006 0.000 0.959 85 G HN 0.609 nan 8.290 nan 0.000 0.522 86 C N 0.431 119.722 119.300 -0.015 0.000 2.814 86 C HA 0.560 5.020 4.460 0.000 0.000 0.269 86 C C 1.136 176.111 174.990 -0.026 0.000 1.090 86 C CA -1.360 57.645 59.018 -0.021 0.000 1.492 86 C CB -0.175 27.549 27.740 -0.026 0.000 1.825 86 C HN 1.016 nan 8.230 nan 0.000 0.442 87 K N 2.102 122.489 120.400 -0.023 0.000 1.972 87 K HA -0.038 4.282 4.320 0.000 0.000 0.227 87 K C 0.512 177.084 176.600 -0.046 0.000 1.046 87 K CA 1.721 57.992 56.287 -0.028 0.000 1.013 87 K CB -0.915 31.571 32.500 -0.023 0.000 0.741 87 K HN 1.203 nan 8.250 nan 0.000 0.446 88 V N 1.447 121.331 119.914 -0.049 0.000 5.534 88 V HA -0.211 3.909 4.120 0.000 0.000 0.325 88 V C 0.227 176.271 176.094 -0.083 0.000 0.622 88 V CA 0.562 62.823 62.300 -0.066 0.000 1.198 88 V CB -3.008 28.768 31.823 -0.078 0.000 1.407 88 V HN 0.824 nan 8.190 nan 0.000 0.477 89 T N 2.220 116.731 114.554 -0.071 0.000 2.667 89 T HA 0.657 5.007 4.350 0.000 0.000 0.305 89 T C -0.062 174.583 174.700 -0.092 0.000 1.022 89 T CA -0.697 61.357 62.100 -0.077 0.000 0.995 89 T CB 1.407 70.236 68.868 -0.065 0.000 1.026 89 T HN 0.416 nan 8.240 nan 0.000 0.527 90 L N 1.257 122.424 121.223 -0.092 0.000 2.342 90 L HA 0.575 4.915 4.340 0.000 0.000 0.271 90 L C 0.193 177.003 176.870 -0.101 0.000 1.008 90 L CA -0.785 54.002 54.840 -0.088 0.000 0.818 90 L CB 1.895 43.922 42.059 -0.054 0.000 1.296 90 L HN 0.813 nan 8.230 nan 0.000 0.427 91 R N 1.028 121.477 120.500 -0.085 0.000 2.778 91 R HA 0.481 4.821 4.340 0.000 0.000 0.277 91 R C 0.937 177.172 176.300 -0.108 0.000 0.977 91 R CA -0.227 55.814 56.100 -0.098 0.000 0.950 91 R CB 0.161 30.424 30.300 -0.062 0.000 1.165 91 R HN 0.729 nan 8.270 nan 0.000 0.474 92 G N 1.791 110.498 108.800 -0.154 0.000 3.135 92 G HA2 -0.440 3.520 3.960 0.000 0.000 0.315 92 G HA3 -0.440 3.520 3.960 0.000 0.000 0.315 92 G C 1.118 176.015 174.900 -0.005 0.000 1.187 92 G CA 1.515 46.525 45.100 -0.149 0.000 1.089 92 G HN 0.667 nan 8.290 nan 0.000 0.972 93 E N 0.143 120.375 120.200 0.054 0.000 2.002 93 E HA -0.142 4.208 4.350 0.000 0.000 0.205 93 E C 2.715 179.390 176.600 0.124 0.000 1.020 93 E CA 1.400 57.867 56.400 0.113 0.000 0.856 93 E CB -0.487 29.261 29.700 0.079 0.000 0.788 93 E HN 0.248 nan 8.360 nan 0.000 0.477 94 R N 0.397 120.945 120.500 0.081 0.000 2.139 94 R HA -0.108 4.232 4.340 0.000 0.000 0.243 94 R C 2.383 178.773 176.300 0.149 0.000 1.145 94 R CA 1.431 57.596 56.100 0.109 0.000 0.976 94 R CB -0.688 29.641 30.300 0.048 0.000 0.866 94 R HN 0.350 nan 8.270 nan 0.000 0.449 95 M N -1.522 118.101 119.600 0.037 0.000 2.115 95 M HA -0.271 4.209 4.480 0.000 0.000 0.258 95 M C 1.152 177.464 176.300 0.019 0.000 1.071 95 M CA 1.848 57.102 55.300 -0.078 0.000 1.100 95 M CB -0.273 32.116 32.600 -0.352 0.000 1.292 95 M HN 0.243 nan 8.290 nan 0.000 0.415 96 W N 0.187 121.533 121.300 0.078 0.000 2.905 96 W HA -0.001 4.659 4.660 0.000 0.000 0.251 96 W C 2.284 178.873 176.519 0.117 0.000 1.305 96 W CA 0.552 57.979 57.345 0.137 0.000 1.465 96 W CB -0.525 28.987 29.460 0.086 0.000 1.122 96 W HN 0.448 nan 8.180 nan 0.000 0.659 97 E N 0.325 120.709 120.200 0.308 0.000 2.030 97 E HA -0.154 4.196 4.350 0.000 0.000 0.189 97 E C 2.025 178.748 176.600 0.205 0.000 0.974 97 E CA 0.834 57.359 56.400 0.208 0.000 0.807 97 E CB -0.798 29.005 29.700 0.172 0.000 0.771 97 E HN 0.135 nan 8.360 nan 0.000 0.451 98 F N 1.383 121.401 119.950 0.113 0.000 2.134 98 F HA -0.186 4.341 4.527 0.000 0.000 0.299 98 F C 2.100 178.001 175.800 0.168 0.000 1.097 98 F CA 1.121 59.187 58.000 0.111 0.000 1.264 98 F CB -0.739 38.314 39.000 0.088 0.000 1.001 98 F HN 0.050 nan 8.300 nan 0.000 0.479 99 F N 1.678 121.502 119.950 -0.210 0.000 2.236 99 F HA -0.170 4.357 4.527 0.000 0.000 0.302 99 F C 2.087 177.711 175.800 -0.293 0.000 1.073 99 F CA 1.835 59.643 58.000 -0.320 0.000 1.336 99 F CB -0.849 38.083 39.000 -0.113 0.000 1.040 99 F HN 0.064 nan 8.300 nan 0.000 0.507 100 E N 0.367 120.462 120.200 -0.175 0.000 2.006 100 E HA -0.142 4.208 4.350 0.000 0.000 0.192 100 E C 2.393 178.837 176.600 -0.260 0.000 0.993 100 E CA 1.503 57.751 56.400 -0.253 0.000 0.808 100 E CB -0.354 29.286 29.700 -0.100 0.000 0.764 100 E HN 0.295 nan 8.360 nan 0.000 0.449 101 R N -0.261 120.141 120.500 -0.163 0.000 2.211 101 R HA -0.098 4.242 4.340 0.000 0.000 0.240 101 R C 0.575 176.749 176.300 -0.210 0.000 1.144 101 R CA 0.201 56.242 56.100 -0.099 0.000 0.992 101 R CB -0.310 30.028 30.300 0.063 0.000 0.869 101 R HN 0.145 nan 8.270 nan 0.000 0.462 102 L N 1.253 122.220 121.223 -0.427 0.000 2.371 102 L HA 0.013 4.353 4.340 0.000 0.000 0.272 102 L C 1.286 177.894 176.870 -0.436 0.000 1.124 102 L CA 0.699 55.253 54.840 -0.476 0.000 0.816 102 L CB 0.672 42.398 42.059 -0.555 0.000 1.129 102 L HN 0.297 nan 8.230 nan 0.000 0.448 103 I N 1.223 121.540 120.570 -0.422 0.000 4.172 103 I HA -0.496 3.674 4.170 0.000 0.000 0.099 103 I C 1.590 177.494 176.117 -0.355 0.000 0.511 103 I CA 1.716 62.751 61.300 -0.440 0.000 1.179 103 I CB -0.957 36.770 38.000 -0.455 0.000 1.046 103 I HN 0.706 nan 8.210 nan 0.000 0.184 104 T N 0.453 114.814 114.554 -0.323 0.000 2.857 104 T HA 0.125 4.475 4.350 0.000 0.000 0.266 104 T C 1.530 176.118 174.700 -0.187 0.000 1.048 104 T CA 1.972 63.930 62.100 -0.237 0.000 1.139 104 T CB 0.065 68.803 68.868 -0.217 0.000 0.874 104 T HN 0.531 nan 8.240 nan 0.000 0.455 105 I N -1.003 119.458 120.570 -0.182 0.000 5.046 105 I HA 0.302 4.472 4.170 0.000 0.000 0.341 105 I C 2.285 178.303 176.117 -0.165 0.000 1.257 105 I CA 0.091 61.317 61.300 -0.124 0.000 1.421 105 I CB -0.168 37.818 38.000 -0.023 0.000 1.495 105 I HN 0.046 nan 8.210 nan 0.000 0.518 106 A N 1.742 124.423 122.820 -0.232 0.000 1.836 106 A HA -0.162 4.158 4.320 0.000 0.000 0.215 106 A C 2.270 179.599 177.584 -0.423 0.000 1.214 106 A CA 2.390 54.202 52.037 -0.376 0.000 0.636 106 A CB -1.080 17.689 19.000 -0.385 0.000 0.847 106 A HN 0.091 nan 8.150 nan 0.000 0.451 107 V N 0.918 120.536 119.914 -0.493 0.000 2.324 107 V HA -0.189 3.931 4.120 0.000 0.000 0.250 107 V C -0.186 175.573 176.094 -0.559 0.000 1.060 107 V CA 2.609 64.507 62.300 -0.670 0.000 1.042 107 V CB -1.703 29.540 31.823 -0.966 0.000 0.650 107 V HN 0.409 nan 8.190 nan 0.000 0.450 108 P HA -0.142 nan 4.420 nan 0.000 0.217 108 P C 1.148 178.334 177.300 -0.191 0.000 1.148 108 P CA 1.050 63.995 63.100 -0.258 0.000 0.828 108 P CB -0.109 31.471 31.700 -0.201 0.000 0.783 109 R N 0.616 120.991 120.500 -0.208 0.000 3.385 109 R HA 0.090 4.430 4.340 0.000 0.000 0.236 109 R C 0.780 176.992 176.300 -0.147 0.000 1.663 109 R CA -0.459 55.547 56.100 -0.158 0.000 1.444 109 R CB -1.945 28.257 30.300 -0.163 0.000 1.218 109 R HN 0.401 nan 8.270 nan 0.000 0.575 110 I N -1.205 119.290 120.570 -0.126 0.000 3.185 110 I HA -0.206 3.964 4.170 0.000 0.000 0.300 110 I C 0.361 176.470 176.117 -0.014 0.000 1.245 110 I CA 0.458 61.733 61.300 -0.040 0.000 1.413 110 I CB 0.621 38.660 38.000 0.065 0.000 1.324 110 I HN -0.031 nan 8.210 nan 0.000 0.588 111 R N 1.125 121.639 120.500 0.024 0.000 2.437 111 R HA 0.251 4.591 4.340 0.000 0.000 0.257 111 R C -0.165 176.153 176.300 0.030 0.000 0.927 111 R CA 0.478 56.587 56.100 0.015 0.000 1.078 111 R CB 0.106 30.412 30.300 0.011 0.000 1.161 111 R HN 0.907 nan 8.270 nan 0.000 0.529 112 D N -1.972 118.463 120.400 0.058 0.000 4.435 112 D HA -0.128 4.512 4.640 0.000 0.000 0.099 112 D C -0.847 175.493 176.300 0.066 0.000 0.397 112 D CA -0.302 53.725 54.000 0.045 0.000 0.575 112 D CB -1.024 39.787 40.800 0.017 0.000 1.641 112 D HN 0.037 nan 8.370 nan 0.000 0.017 113 F N 1.946 121.868 119.950 -0.046 0.000 2.594 113 F HA 0.164 4.691 4.527 0.000 0.000 0.384 113 F C 0.992 176.769 175.800 -0.038 0.000 1.060 113 F CA 1.036 59.007 58.000 -0.050 0.000 1.278 113 F CB 0.590 39.544 39.000 -0.076 0.000 0.977 113 F HN 0.016 nan 8.300 nan 0.000 0.576 114 R N 3.242 123.226 120.500 -0.860 0.000 2.522 114 R HA 0.409 4.750 4.340 0.000 0.000 0.373 114 R C -0.879 174.976 176.300 -0.742 0.000 1.062 114 R CA 0.261 56.014 56.100 -0.579 0.000 1.167 114 R CB 0.489 30.632 30.300 -0.261 0.000 1.378 114 R HN 1.144 nan 8.270 nan 0.000 0.662 115 G N 0.837 108.724 108.800 -1.522 0.000 2.931 115 G HA2 0.052 4.012 3.960 0.000 0.000 0.675 115 G HA3 0.052 4.012 3.960 0.000 0.000 0.675 115 G C -1.637 172.927 174.900 -0.560 0.000 1.339 115 G CA -0.590 44.077 45.100 -0.722 0.000 0.866 115 G HN 0.152 nan 8.290 nan 0.000 0.616 116 L N 1.087 122.373 121.223 0.105 0.000 2.855 116 L HA 0.911 5.251 4.340 0.000 0.000 0.204 116 L C 1.217 178.229 176.870 0.237 0.000 1.206 116 L CA -0.153 54.877 54.840 0.318 0.000 0.942 116 L CB 1.286 43.548 42.059 0.338 0.000 1.832 116 L HN 0.869 nan 8.230 nan 0.000 0.522 117 S N -1.398 114.479 115.700 0.296 0.000 2.617 117 S HA 0.659 5.129 4.470 0.000 0.000 0.283 117 S C 0.377 175.208 174.600 0.385 0.000 1.189 117 S CA -0.044 58.310 58.200 0.257 0.000 1.036 117 S CB 1.287 64.603 63.200 0.193 0.000 1.014 117 S HN 0.714 nan 8.310 nan 0.000 0.522 118 A N 3.045 125.988 122.820 0.205 0.000 2.390 118 A HA 0.400 4.720 4.320 0.000 0.000 0.232 118 A C 0.617 178.049 177.584 -0.254 0.000 1.233 118 A CA -0.094 52.019 52.037 0.127 0.000 0.907 118 A CB 0.091 19.117 19.000 0.044 0.000 0.967 118 A HN 0.755 nan 8.150 nan 0.000 0.512 119 K N 0.109 120.327 120.400 -0.304 0.000 2.972 119 K HA 0.103 4.423 4.320 0.000 0.000 0.209 119 K C 0.725 177.106 176.600 -0.364 0.000 1.128 119 K CA 0.584 56.509 56.287 -0.604 0.000 1.024 119 K CB 0.693 33.158 32.500 -0.059 0.000 0.754 119 K HN 0.301 nan 8.250 nan 0.000 0.454 120 S N 0.194 115.686 115.700 -0.347 0.000 2.603 120 S HA 0.045 4.515 4.470 0.000 0.000 0.220 120 S C 1.009 175.563 174.600 -0.077 0.000 0.967 120 S CA -0.501 57.674 58.200 -0.042 0.000 0.920 120 S CB -0.629 62.699 63.200 0.212 0.000 0.773 120 S HN 0.408 nan 8.310 nan 0.000 0.529 121 F N 2.031 121.684 119.950 -0.495 0.000 2.407 121 F HA 0.545 5.072 4.527 0.000 0.000 0.181 121 F C 1.003 176.672 175.800 -0.218 0.000 0.769 121 F CA -0.560 57.143 58.000 -0.494 0.000 1.031 121 F CB -0.179 38.286 39.000 -0.892 0.000 2.270 121 F HN 0.269 nan 8.300 nan 0.000 0.702 122 D N -1.150 119.221 120.400 -0.048 0.000 4.846 122 D HA 0.182 4.822 4.640 0.000 0.000 0.335 122 D C 0.949 176.996 176.300 -0.422 0.000 1.773 122 D CA 0.241 54.143 54.000 -0.163 0.000 0.986 122 D CB 0.538 41.298 40.800 -0.067 0.000 1.526 122 D HN 0.516 nan 8.370 nan 0.000 0.688 123 G N -0.353 108.296 108.800 -0.251 0.000 2.570 123 G HA2 -0.069 3.891 3.960 0.000 0.000 0.209 123 G HA3 -0.069 3.891 3.960 0.000 0.000 0.209 123 G C 1.575 176.344 174.900 -0.219 0.000 1.168 123 G CA 0.369 45.324 45.100 -0.242 0.000 0.831 123 G HN 0.303 nan 8.290 nan 0.000 0.564 124 R N 0.558 120.970 120.500 -0.147 0.000 2.328 124 R HA 0.198 4.538 4.340 0.000 0.000 0.207 124 R C 1.057 177.292 176.300 -0.107 0.000 1.056 124 R CA 0.584 56.621 56.100 -0.104 0.000 1.016 124 R CB -0.551 29.709 30.300 -0.066 0.000 0.872 124 R HN 0.520 nan 8.270 nan 0.000 0.471 125 G N 0.755 109.453 108.800 -0.169 0.000 2.799 125 G HA2 -0.237 3.723 3.960 0.000 0.000 0.271 125 G HA3 -0.237 3.723 3.960 0.000 0.000 0.271 125 G C -1.147 173.782 174.900 0.048 0.000 1.067 125 G CA -0.028 45.011 45.100 -0.102 0.000 1.251 125 G HN 0.441 nan 8.290 nan 0.000 0.560 126 N N 0.160 118.905 118.700 0.074 0.000 2.722 126 N HA 0.325 5.065 4.740 0.000 0.000 0.242 126 N C -0.212 175.411 175.510 0.189 0.000 1.398 126 N CA -0.753 52.376 53.050 0.131 0.000 0.755 126 N CB 0.504 39.021 38.487 0.050 0.000 1.268 126 N HN 0.436 nan 8.380 nan 0.000 0.522 127 Y N 1.381 121.786 120.300 0.175 0.000 2.993 127 Y HA 0.034 4.584 4.550 0.000 0.000 0.340 127 Y C 0.933 176.901 175.900 0.113 0.000 1.273 127 Y CA 0.510 58.702 58.100 0.154 0.000 1.545 127 Y CB 0.329 38.819 38.460 0.050 0.000 1.275 127 Y HN 0.404 nan 8.280 nan 0.000 0.617 128 S N 2.424 118.269 115.700 0.242 0.000 2.583 128 S HA 0.741 5.211 4.470 0.000 0.000 0.294 128 S C -1.374 173.315 174.600 0.148 0.000 1.121 128 S CA -1.196 57.106 58.200 0.171 0.000 0.910 128 S CB 1.053 64.321 63.200 0.113 0.000 1.102 128 S HN 0.553 nan 8.310 nan 0.000 0.451 129 M N 0.889 120.570 119.600 0.136 0.000 2.732 129 M HA 0.874 5.354 4.480 0.000 0.000 0.272 129 M C -0.290 176.059 176.300 0.082 0.000 1.203 129 M CA -0.623 54.742 55.300 0.108 0.000 0.841 129 M CB 0.231 32.908 32.600 0.128 0.000 1.685 129 M HN 0.896 nan 8.290 nan 0.000 0.492 130 G N -0.102 108.734 108.800 0.061 0.000 2.434 130 G HA2 0.616 4.576 3.960 0.000 0.000 0.330 130 G HA3 0.616 4.576 3.960 0.000 0.000 0.330 130 G C 0.281 175.198 174.900 0.027 0.000 1.155 130 G CA -0.551 44.574 45.100 0.041 0.000 0.917 130 G HN 1.485 nan 8.290 nan 0.000 0.493 131 V N -1.003 118.913 119.914 0.004 0.000 3.620 131 V HA 0.202 4.322 4.120 0.000 0.000 0.286 131 V C 1.668 177.759 176.094 -0.005 0.000 1.288 131 V CA 0.073 62.361 62.300 -0.019 0.000 1.178 131 V CB -0.761 31.015 31.823 -0.078 0.000 0.986 131 V HN 0.805 nan 8.190 nan 0.000 0.431 132 R N -0.491 120.015 120.500 0.010 0.000 4.021 132 R HA -0.212 4.128 4.340 0.000 0.000 0.448 132 R C 0.426 176.731 176.300 0.008 0.000 0.916 132 R CA 1.955 58.062 56.100 0.012 0.000 1.618 132 R CB -1.358 28.951 30.300 0.016 0.000 2.271 132 R HN 0.801 nan 8.270 nan 0.000 0.507 133 E N 0.696 120.896 120.200 0.000 0.000 2.879 133 E HA -0.008 4.342 4.350 0.000 0.000 0.345 133 E C -1.082 175.514 176.600 -0.007 0.000 0.955 133 E CA -0.154 56.249 56.400 0.005 0.000 0.801 133 E CB 0.804 30.509 29.700 0.009 0.000 1.324 133 E HN 0.184 nan 8.360 nan 0.000 0.417 134 Q N 5.774 125.584 119.800 0.015 0.000 2.478 134 Q HA -0.063 4.277 4.340 0.000 0.000 0.323 134 Q C 1.225 177.231 176.000 0.010 0.000 1.087 134 Q CA 0.408 56.227 55.803 0.027 0.000 1.056 134 Q CB 0.073 28.886 28.738 0.125 0.000 1.018 134 Q HN 0.692 nan 8.270 nan 0.000 0.387 135 I N 2.627 123.117 120.570 -0.134 0.000 3.185 135 I HA -0.279 3.891 4.170 0.000 0.000 0.286 135 I C 0.624 176.776 176.117 0.059 0.000 1.323 135 I CA 0.102 61.327 61.300 -0.127 0.000 1.392 135 I CB -0.638 37.157 38.000 -0.342 0.000 1.063 135 I HN 0.672 nan 8.210 nan 0.000 0.525 136 I N -0.651 120.045 120.570 0.211 0.000 3.659 136 I HA -0.348 3.822 4.170 0.000 0.000 0.208 136 I C 1.132 177.493 176.117 0.405 0.000 0.806 136 I CA 0.892 62.362 61.300 0.283 0.000 1.314 136 I CB -3.105 34.999 38.000 0.173 0.000 1.343 136 I HN 0.656 nan 8.210 nan 0.000 0.303 137 F N 2.420 122.368 119.950 -0.004 0.000 2.682 137 F HA 0.166 4.693 4.527 0.000 0.000 0.328 137 F C -1.217 174.658 175.800 0.125 0.000 1.207 137 F CA -1.364 56.604 58.000 -0.054 0.000 1.379 137 F CB -1.169 37.803 39.000 -0.047 0.000 1.100 137 F HN -0.143 nan 8.300 nan 0.000 0.621 138 P HA -0.217 nan 4.420 nan 0.000 0.039 138 P C -0.596 176.599 177.300 -0.174 0.000 0.533 138 P CA 1.146 64.264 63.100 0.031 0.000 1.039 138 P CB -0.275 31.352 31.700 -0.122 0.000 1.802 139 E N 0.747 120.961 120.200 0.024 0.000 2.639 139 E HA 0.310 4.660 4.350 0.000 0.000 0.219 139 E C 0.350 176.912 176.600 -0.063 0.000 0.800 139 E CA -1.062 55.311 56.400 -0.045 0.000 1.002 139 E CB 0.795 30.531 29.700 0.061 0.000 1.621 139 E HN -0.010 nan 8.360 nan 0.000 0.396 140 I N 2.671 123.208 120.570 -0.055 0.000 2.553 140 I HA -0.017 4.153 4.170 0.000 0.000 0.295 140 I C -0.598 175.442 176.117 -0.127 0.000 1.128 140 I CA 0.426 61.676 61.300 -0.083 0.000 2.128 140 I CB -0.892 37.077 38.000 -0.052 0.000 1.543 140 I HN 0.370 nan 8.210 nan 0.000 0.970 141 D N 2.873 123.120 120.400 -0.255 0.000 4.733 141 D HA -0.218 4.422 4.640 0.000 0.000 0.239 141 D C 0.756 176.874 176.300 -0.303 0.000 1.075 141 D CA 0.614 54.350 54.000 -0.439 0.000 1.258 141 D CB -0.063 40.577 40.800 -0.267 0.000 0.761 141 D HN 0.535 nan 8.370 nan 0.000 0.378 142 Y N 0.864 121.168 120.300 0.005 0.000 2.425 142 Y HA -0.212 4.338 4.550 0.000 0.000 0.285 142 Y C 2.048 177.958 175.900 0.017 0.000 1.170 142 Y CA 1.331 59.444 58.100 0.022 0.000 1.304 142 Y CB -0.173 38.306 38.460 0.032 0.000 0.972 142 Y HN 0.316 nan 8.280 nan 0.000 0.558 143 D N -0.461 119.954 120.400 0.026 0.000 2.433 143 D HA 0.067 4.707 4.640 0.000 0.000 0.211 143 D C 0.666 176.959 176.300 -0.012 0.000 1.114 143 D CA 0.036 54.052 54.000 0.027 0.000 0.837 143 D CB 0.046 40.862 40.800 0.027 0.000 0.984 143 D HN 0.377 nan 8.370 nan 0.000 0.505 144 K N 1.192 121.566 120.400 -0.042 0.000 2.536 144 K HA 0.167 4.487 4.320 0.000 0.000 0.203 144 K C 0.950 177.533 176.600 -0.029 0.000 1.063 144 K CA -0.128 56.134 56.287 -0.042 0.000 1.063 144 K CB 2.023 34.482 32.500 -0.069 0.000 0.843 144 K HN 0.040 nan 8.250 nan 0.000 0.521 145 V N -2.027 117.882 119.914 -0.007 0.000 3.894 145 V HA 0.361 4.481 4.120 0.000 0.000 0.268 145 V C 0.235 176.335 176.094 0.009 0.000 0.956 145 V CA -0.290 62.014 62.300 0.007 0.000 0.843 145 V CB 0.596 32.443 31.823 0.039 0.000 1.198 145 V HN -0.060 nan 8.190 nan 0.000 0.393 146 D N -1.242 119.168 120.400 0.017 0.000 2.531 146 D HA 0.276 4.916 4.640 0.000 0.000 0.244 146 D C -0.453 175.859 176.300 0.019 0.000 1.090 146 D CA -0.704 53.303 54.000 0.012 0.000 0.989 146 D CB 1.903 42.706 40.800 0.005 0.000 1.433 146 D HN 0.818 nan 8.370 nan 0.000 0.492 147 R N 1.361 121.869 120.500 0.014 0.000 2.652 147 R HA -0.114 4.226 4.340 0.000 0.000 0.266 147 R C 1.037 177.349 176.300 0.020 0.000 0.866 147 R CA 0.741 56.850 56.100 0.015 0.000 1.107 147 R CB -0.901 29.404 30.300 0.008 0.000 0.884 147 R HN 0.394 nan 8.270 nan 0.000 0.421 148 V N 1.995 121.924 119.914 0.024 0.000 1.289 148 V HA -0.429 3.691 4.120 0.000 0.000 0.113 148 V C 1.283 177.399 176.094 0.035 0.000 0.793 148 V CA 2.084 64.401 62.300 0.029 0.000 2.768 148 V CB -0.857 30.978 31.823 0.020 0.000 0.473 148 V HN 1.085 nan 8.190 nan 0.000 0.255 149 R N 0.385 120.903 120.500 0.030 0.000 4.554 149 R HA 0.310 4.650 4.340 0.000 0.000 0.032 149 R C 0.800 177.116 176.300 0.026 0.000 0.812 149 R CA 1.754 57.874 56.100 0.034 0.000 2.528 149 R CB -1.315 29.020 30.300 0.057 0.000 0.891 149 R HN 2.927 nan 8.270 nan 0.000 0.493 150 G N 1.763 110.581 108.800 0.030 0.000 2.778 150 G HA2 0.103 4.064 3.960 0.000 0.000 0.686 150 G HA3 0.103 4.064 3.960 0.000 0.000 0.686 150 G C -0.710 174.203 174.900 0.023 0.000 1.309 150 G CA 0.070 45.182 45.100 0.020 0.000 0.904 150 G HN 1.007 nan 8.290 nan 0.000 0.593 151 L N -1.701 119.535 121.223 0.022 0.000 2.671 151 L HA 0.952 5.292 4.340 0.000 0.000 0.259 151 L C -1.221 175.665 176.870 0.026 0.000 1.021 151 L CA -1.330 53.524 54.840 0.024 0.000 0.871 151 L CB 1.822 43.902 42.059 0.034 0.000 1.472 151 L HN 0.388 nan 8.230 nan 0.000 0.410 152 D N 1.626 122.041 120.400 0.026 0.000 2.308 152 D HA 0.738 5.378 4.640 0.000 0.000 0.242 152 D C -0.718 175.606 176.300 0.040 0.000 1.059 152 D CA 0.289 54.310 54.000 0.034 0.000 0.830 152 D CB 2.285 43.102 40.800 0.028 0.000 1.161 152 D HN 0.606 nan 8.370 nan 0.000 0.494 153 I N 1.025 121.633 120.570 0.063 0.000 2.608 153 I HA 0.344 4.514 4.170 0.000 0.000 0.295 153 I C -0.175 175.993 176.117 0.086 0.000 1.049 153 I CA -0.474 60.875 61.300 0.081 0.000 1.063 153 I CB 2.397 40.483 38.000 0.143 0.000 1.248 153 I HN 0.085 nan 8.210 nan 0.000 0.424 154 T N 5.163 119.758 114.554 0.069 0.000 2.893 154 T HA 0.401 4.751 4.350 0.000 0.000 0.291 154 T C 0.656 175.382 174.700 0.044 0.000 1.028 154 T CA -0.324 61.815 62.100 0.065 0.000 0.995 154 T CB 2.321 71.213 68.868 0.039 0.000 1.051 154 T HN 0.244 nan 8.240 nan 0.000 0.470 155 I N 1.846 122.448 120.570 0.054 0.000 2.188 155 I HA -0.008 4.162 4.170 0.000 0.000 0.237 155 I C 1.416 177.504 176.117 -0.049 0.000 1.073 155 I CA 1.469 62.764 61.300 -0.008 0.000 1.359 155 I CB -0.550 37.474 38.000 0.041 0.000 1.083 155 I HN 0.980 nan 8.210 nan 0.000 0.412 156 T N 0.211 114.758 114.554 -0.012 0.000 4.221 156 T HA -0.183 4.167 4.350 0.000 0.000 0.343 156 T C 0.429 175.091 174.700 -0.064 0.000 0.755 156 T CA 0.758 62.838 62.100 -0.035 0.000 1.949 156 T CB -2.495 66.342 68.868 -0.052 0.000 1.874 156 T HN 0.532 nan 8.240 nan 0.000 0.890 157 T N 0.772 115.299 114.554 -0.044 0.000 2.766 157 T HA 0.421 4.771 4.350 0.000 0.000 0.295 157 T C 1.913 176.583 174.700 -0.050 0.000 1.024 157 T CA 0.451 62.513 62.100 -0.063 0.000 1.018 157 T CB 0.945 69.799 68.868 -0.022 0.000 1.002 157 T HN 0.659 nan 8.240 nan 0.000 0.532 158 T N 0.432 114.950 114.554 -0.060 0.000 3.113 158 T HA 0.278 4.628 4.350 0.000 0.000 0.263 158 T C 0.895 175.566 174.700 -0.048 0.000 1.143 158 T CA 0.292 62.360 62.100 -0.054 0.000 1.090 158 T CB -0.567 68.268 68.868 -0.056 0.000 0.922 158 T HN 0.818 nan 8.240 nan 0.000 0.521 159 A N 2.279 125.080 122.820 -0.031 0.000 2.566 159 A HA 0.257 4.577 4.320 0.000 0.000 0.245 159 A C 1.227 178.790 177.584 -0.036 0.000 1.056 159 A CA 0.020 52.040 52.037 -0.028 0.000 0.757 159 A CB 0.019 19.034 19.000 0.024 0.000 0.979 159 A HN 0.767 nan 8.150 nan 0.000 0.508 160 K N 1.165 121.536 120.400 -0.048 0.000 2.358 160 K HA 0.327 4.647 4.320 0.000 0.000 0.197 160 K C 0.133 176.705 176.600 -0.047 0.000 1.025 160 K CA 0.464 56.724 56.287 -0.044 0.000 1.104 160 K CB 0.388 32.865 32.500 -0.038 0.000 0.855 160 K HN 0.380 nan 8.250 nan 0.000 0.531 161 S N 1.774 117.444 115.700 -0.050 0.000 2.626 161 S HA 0.038 4.508 4.470 0.000 0.000 0.275 161 S C 0.081 174.645 174.600 -0.061 0.000 1.175 161 S CA -0.713 57.452 58.200 -0.059 0.000 0.982 161 S CB 1.142 64.327 63.200 -0.024 0.000 1.093 161 S HN 0.405 nan 8.310 nan 0.000 0.472 162 D N 3.670 123.967 120.400 -0.171 0.000 2.191 162 D HA -0.297 4.343 4.640 0.000 0.000 0.190 162 D C 1.306 177.652 176.300 0.078 0.000 1.007 162 D CA 1.923 55.765 54.000 -0.264 0.000 0.865 162 D CB -0.420 39.844 40.800 -0.892 0.000 0.929 162 D HN 0.839 nan 8.370 nan 0.000 0.447 163 E N 1.381 121.624 120.200 0.072 0.000 2.033 163 E HA -0.269 4.081 4.350 0.000 0.000 0.199 163 E C 2.035 178.788 176.600 0.254 0.000 1.011 163 E CA 1.591 58.111 56.400 0.199 0.000 0.815 163 E CB -0.089 29.723 29.700 0.187 0.000 0.755 163 E HN 0.460 nan 8.360 nan 0.000 0.451 164 E N -0.590 119.655 120.200 0.075 0.000 2.265 164 E HA -0.121 4.229 4.350 0.000 0.000 0.196 164 E C 1.890 178.486 176.600 -0.007 0.000 0.996 164 E CA 0.642 56.889 56.400 -0.255 0.000 0.832 164 E CB -0.149 29.329 29.700 -0.369 0.000 0.756 164 E HN 0.454 nan 8.360 nan 0.000 0.491 165 G N 0.765 109.654 108.800 0.148 0.000 2.650 165 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 165 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 165 G C 1.507 176.679 174.900 0.453 0.000 1.136 165 G CA -0.087 45.191 45.100 0.296 0.000 0.789 165 G HN 0.062 nan 8.290 nan 0.000 0.536 166 R N 0.327 121.062 120.500 0.391 0.000 2.075 166 R HA 0.201 4.541 4.340 0.000 0.000 0.226 166 R C 2.993 179.360 176.300 0.112 0.000 1.114 166 R CA 1.069 57.322 56.100 0.255 0.000 0.972 166 R CB -0.252 30.172 30.300 0.207 0.000 0.869 166 R HN 0.262 nan 8.270 nan 0.000 0.437 167 A N 1.373 124.331 122.820 0.231 0.000 1.908 167 A HA -0.089 4.231 4.320 0.000 0.000 0.218 167 A C 0.834 178.501 177.584 0.138 0.000 1.181 167 A CA 0.796 52.969 52.037 0.227 0.000 0.627 167 A CB -0.532 18.752 19.000 0.473 0.000 0.818 167 A HN 0.075 nan 8.150 nan 0.000 0.445 168 L N -0.054 121.253 121.223 0.140 0.000 2.506 168 L HA 0.023 4.364 4.340 0.000 0.000 0.281 168 L C 1.428 178.360 176.870 0.103 0.000 1.228 168 L CA 1.336 56.245 54.840 0.115 0.000 0.850 168 L CB 0.353 42.497 42.059 0.142 0.000 1.110 168 L HN 0.655 nan 8.230 nan 0.000 0.496 169 L N 1.082 122.452 121.223 0.244 0.000 3.737 169 L HA -0.399 3.941 4.340 0.000 0.000 0.370 169 L C 1.853 178.945 176.870 0.370 0.000 0.709 169 L CA 1.372 56.450 54.840 0.397 0.000 2.983 169 L CB -1.580 40.188 42.059 -0.486 0.000 0.704 169 L HN 0.722 nan 8.230 nan 0.000 0.728 170 A N -0.254 122.786 122.820 0.368 0.000 1.933 170 A HA 0.114 4.434 4.320 0.000 0.000 0.218 170 A C 2.284 179.973 177.584 0.175 0.000 1.175 170 A CA 2.441 54.719 52.037 0.403 0.000 0.628 170 A CB -0.558 18.535 19.000 0.155 0.000 0.814 170 A HN 0.700 nan 8.150 nan 0.000 0.444 171 A N -1.505 121.286 122.820 -0.047 0.000 2.172 171 A HA 0.301 4.621 4.320 0.000 0.000 0.216 171 A C 0.593 178.121 177.584 -0.093 0.000 1.154 171 A CA 0.522 52.466 52.037 -0.156 0.000 0.701 171 A CB -0.437 18.356 19.000 -0.345 0.000 0.789 171 A HN 0.360 nan 8.150 nan 0.000 0.465 172 F N -0.958 119.182 119.950 0.318 0.000 2.525 172 F HA 0.400 4.927 4.527 0.000 0.000 0.346 172 F C 0.484 176.372 175.800 0.146 0.000 1.072 172 F CA -1.588 56.533 58.000 0.202 0.000 1.033 172 F CB 0.203 39.306 39.000 0.173 0.000 1.324 172 F HN -0.049 nan 8.300 nan 0.000 0.491 173 D N 0.040 120.567 120.400 0.212 0.000 2.396 173 D HA -0.040 4.600 4.640 0.000 0.000 0.255 173 D C -0.315 176.020 176.300 0.059 0.000 1.224 173 D CA 0.237 54.288 54.000 0.084 0.000 0.894 173 D CB -1.005 39.760 40.800 -0.058 0.000 0.939 173 D HN 0.169 nan 8.370 nan 0.000 0.506 174 F N 2.203 122.160 119.950 0.012 0.000 2.557 174 F HA 0.043 4.570 4.527 0.000 0.000 0.384 174 F C -0.839 174.885 175.800 -0.126 0.000 1.057 174 F CA -1.974 55.916 58.000 -0.184 0.000 1.169 174 F CB 0.779 39.519 39.000 -0.434 0.000 1.070 174 F HN 0.014 nan 8.300 nan 0.000 0.554 175 P HA -0.246 nan 4.420 nan 0.000 0.214 175 P C 0.741 178.224 177.300 0.304 0.000 1.163 175 P CA 1.374 64.481 63.100 0.012 0.000 0.889 175 P CB 0.055 31.719 31.700 -0.060 0.000 0.790 176 F N -1.881 118.267 119.950 0.331 0.000 2.120 176 F HA -0.297 4.230 4.527 0.000 0.000 0.303 176 F C 1.312 177.235 175.800 0.205 0.000 0.129 176 F CA 0.946 59.163 58.000 0.361 0.000 0.873 176 F CB -1.117 38.065 39.000 0.304 0.000 3.943 176 F HN 0.101 nan 8.300 nan 0.000 0.241 177 R N 0.599 121.345 120.500 0.410 0.000 2.747 177 R HA 0.562 4.902 4.340 0.000 0.000 0.272 177 R C -1.532 174.836 176.300 0.114 0.000 1.032 177 R CA -0.823 55.390 56.100 0.188 0.000 0.896 177 R CB 1.723 32.102 30.300 0.132 0.000 1.253 177 R HN 0.529 nan 8.270 nan 0.000 0.461 178 K N 0.000 120.437 120.400 0.062 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.307 56.287 0.034 0.000 0.838 178 K CB 0.000 32.519 32.500 0.032 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543