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 1x10_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MALEAVKVAI DATA SEQUENCE EVALEELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 2.132 122.567 120.400 0.057 0.000 2.378 2 K HA 0.868 5.189 4.320 0.001 0.000 0.252 2 K C -1.082 175.572 176.600 0.090 0.000 0.931 2 K CA -0.853 55.514 56.287 0.134 0.000 0.794 2 K CB 3.262 35.825 32.500 0.105 0.000 1.181 2 K HN 0.416 nan 8.250 nan 0.000 0.425 3 V N 3.522 123.528 119.914 0.153 0.000 2.540 3 V HA 0.372 4.492 4.120 0.001 0.000 0.302 3 V C -1.015 175.150 176.094 0.118 0.000 1.035 3 V CA -0.991 61.353 62.300 0.073 0.000 0.873 3 V CB 1.673 33.511 31.823 0.025 0.000 0.992 3 V HN 0.556 nan 8.190 nan 0.000 0.428 4 L N 6.569 127.791 121.223 -0.001 0.000 2.305 4 L HA 0.766 5.107 4.340 0.001 0.000 0.284 4 L C -0.679 176.117 176.870 -0.122 0.000 1.013 4 L CA 0.059 54.885 54.840 -0.024 0.000 0.819 4 L CB 1.676 43.683 42.059 -0.088 0.000 1.227 4 L HN 0.434 nan 8.230 nan 0.000 0.417 5 V N 3.876 123.739 119.914 -0.086 0.000 2.495 5 V HA 0.716 4.836 4.120 0.001 0.000 0.298 5 V C 0.130 176.148 176.094 -0.128 0.000 1.031 5 V CA -0.196 62.013 62.300 -0.151 0.000 0.871 5 V CB 1.899 33.659 31.823 -0.106 0.000 0.988 5 V HN 0.918 nan 8.190 nan 0.000 0.432 6 T N 1.373 115.822 114.554 -0.175 0.000 2.924 6 T HA 0.914 5.265 4.350 0.001 0.000 0.291 6 T C -0.060 174.512 174.700 -0.212 0.000 1.045 6 T CA -0.337 61.673 62.100 -0.150 0.000 1.015 6 T CB 2.148 70.962 68.868 -0.091 0.000 1.103 6 T HN 0.989 nan 8.240 nan 0.000 0.496 7 G N 0.086 108.758 108.800 -0.213 0.000 2.798 7 G HA2 0.726 4.687 3.960 0.001 0.000 0.286 7 G HA3 0.726 4.687 3.960 0.001 0.000 0.286 7 G C -1.841 172.918 174.900 -0.235 0.000 1.389 7 G CA -1.066 43.946 45.100 -0.147 0.000 0.894 7 G HN 0.639 nan 8.290 nan 0.000 0.488 8 F N -0.002 120.004 119.950 0.094 0.000 2.579 8 F HA 0.413 4.941 4.527 0.001 0.000 0.324 8 F C 0.825 176.704 175.800 0.133 0.000 1.058 8 F CA -0.806 57.251 58.000 0.096 0.000 0.944 8 F CB 2.170 41.223 39.000 0.089 0.000 1.245 8 F HN 0.681 nan 8.300 nan 0.000 0.477 9 E N 1.679 122.096 120.200 0.362 0.000 2.376 9 E HA 0.351 4.702 4.350 0.001 0.000 0.254 9 E C -2.733 174.063 176.600 0.326 0.000 1.213 9 E CA -1.885 54.670 56.400 0.258 0.000 0.945 9 E CB -0.055 29.757 29.700 0.188 0.000 1.057 9 E HN 0.139 nan 8.360 nan 0.000 0.479 10 P HA 0.094 nan 4.420 nan 0.000 0.269 10 P C -1.057 176.425 177.300 0.303 0.000 1.215 10 P CA 0.175 63.405 63.100 0.216 0.000 0.780 10 P CB 0.151 31.915 31.700 0.106 0.000 0.898 11 F N -3.026 116.973 119.950 0.082 0.000 2.741 11 F HA 0.636 5.164 4.527 0.002 0.000 0.313 11 F C 0.693 176.537 175.800 0.074 0.000 1.153 11 F CA -0.572 57.471 58.000 0.072 0.000 0.931 11 F CB 0.408 39.450 39.000 0.071 0.000 1.335 11 F HN 0.538 nan 8.300 nan 0.000 0.460 12 G N 0.276 109.158 108.800 0.136 0.000 2.258 12 G HA2 0.223 4.183 3.960 0.001 0.000 0.274 12 G HA3 0.223 4.183 3.960 0.001 0.000 0.274 12 G C 1.272 176.130 174.900 -0.069 0.000 1.021 12 G CA 1.253 46.356 45.100 0.004 0.000 0.798 12 G HN 2.763 nan 8.290 nan 0.000 0.507 13 G N -1.797 106.980 108.800 -0.039 0.000 2.217 13 G HA2 -0.244 3.716 3.960 0.001 0.000 0.246 13 G HA3 -0.244 3.716 3.960 0.001 0.000 0.246 13 G C 0.250 175.116 174.900 -0.058 0.000 0.990 13 G CA 0.703 45.782 45.100 -0.035 0.000 0.627 13 G HN 0.906 nan 8.290 nan 0.000 0.522 14 E N 0.465 120.598 120.200 -0.113 0.000 2.392 14 E HA 0.354 4.705 4.350 0.001 0.000 0.264 14 E C 1.141 177.715 176.600 -0.043 0.000 1.024 14 E CA -0.044 56.300 56.400 -0.093 0.000 0.903 14 E CB 0.896 30.506 29.700 -0.151 0.000 0.963 14 E HN 0.226 nan 8.360 nan 0.000 0.432 15 K N 1.145 121.531 120.400 -0.024 0.000 2.228 15 K HA 0.129 4.450 4.320 0.001 0.000 0.202 15 K C 0.921 177.529 176.600 0.013 0.000 1.051 15 K CA 0.529 56.814 56.287 -0.004 0.000 0.960 15 K CB -0.055 32.440 32.500 -0.009 0.000 0.743 15 K HN 0.549 nan 8.250 nan 0.000 0.458 16 I N -3.561 117.021 120.570 0.019 0.000 3.074 16 I HA 0.492 4.663 4.170 0.001 0.000 0.310 16 I C -1.381 174.787 176.117 0.084 0.000 1.153 16 I CA -1.143 60.186 61.300 0.049 0.000 0.993 16 I CB 2.354 40.376 38.000 0.037 0.000 1.237 16 I HN -0.281 nan 8.210 nan 0.000 0.443 17 N N 3.811 122.589 118.700 0.130 0.000 2.519 17 N HA 0.394 5.135 4.740 0.001 0.000 0.286 17 N C -2.213 173.416 175.510 0.200 0.000 1.079 17 N CA -2.069 51.103 53.050 0.203 0.000 0.878 17 N CB 2.519 41.182 38.487 0.293 0.000 1.375 17 N HN 0.465 nan 8.380 nan 0.000 0.514 18 P HA -0.141 nan 4.420 nan 0.000 0.221 18 P C 1.066 178.540 177.300 0.290 0.000 1.145 18 P CA 1.376 64.637 63.100 0.268 0.000 0.795 18 P CB 0.064 31.956 31.700 0.319 0.000 0.775 19 T N -2.768 111.933 114.554 0.244 0.000 2.995 19 T HA -0.119 4.232 4.350 0.001 0.000 0.269 19 T C 1.890 176.682 174.700 0.153 0.000 1.091 19 T CA 0.941 63.155 62.100 0.190 0.000 1.128 19 T CB -0.667 68.319 68.868 0.196 0.000 0.891 19 T HN 0.234 nan 8.240 nan 0.000 0.492 20 E N 1.146 121.446 120.200 0.168 0.000 2.072 20 E HA -0.139 4.212 4.350 0.001 0.000 0.191 20 E C 2.533 179.193 176.600 0.101 0.000 0.985 20 E CA 0.679 57.150 56.400 0.119 0.000 0.801 20 E CB -0.072 29.701 29.700 0.122 0.000 0.750 20 E HN 0.486 nan 8.360 nan 0.000 0.452 21 R N 0.166 120.739 120.500 0.122 0.000 2.075 21 R HA -0.071 4.270 4.340 0.001 0.000 0.232 21 R C 2.522 178.952 176.300 0.216 0.000 1.126 21 R CA 1.440 57.604 56.100 0.106 0.000 0.963 21 R CB -0.275 29.999 30.300 -0.043 0.000 0.858 21 R HN 0.316 nan 8.270 nan 0.000 0.435 22 I N 0.530 121.269 120.570 0.282 0.000 2.163 22 I HA -0.306 3.865 4.170 0.001 0.000 0.243 22 I C 2.614 178.778 176.117 0.078 0.000 1.085 22 I CA 1.383 62.790 61.300 0.178 0.000 1.347 22 I CB -0.472 37.574 38.000 0.076 0.000 1.044 22 I HN 0.214 nan 8.210 nan 0.000 0.408 23 A N 0.894 123.744 122.820 0.050 0.000 1.883 23 A HA -0.243 4.078 4.320 0.001 0.000 0.217 23 A C 2.322 179.919 177.584 0.021 0.000 1.186 23 A CA 1.807 53.850 52.037 0.011 0.000 0.624 23 A CB -0.506 18.490 19.000 -0.006 0.000 0.822 23 A HN 0.339 nan 8.150 nan 0.000 0.444 24 K N -0.682 119.741 120.400 0.038 0.000 2.097 24 K HA -0.129 4.192 4.320 0.001 0.000 0.205 24 K C 1.436 178.054 176.600 0.029 0.000 1.050 24 K CA 1.366 57.670 56.287 0.029 0.000 0.938 24 K CB -0.214 32.303 32.500 0.029 0.000 0.718 24 K HN 0.368 nan 8.250 nan 0.000 0.442 25 D N 0.844 121.279 120.400 0.058 0.000 2.178 25 D HA -0.071 4.570 4.640 0.001 0.000 0.202 25 D C 1.704 178.018 176.300 0.023 0.000 0.974 25 D CA 0.913 54.950 54.000 0.061 0.000 0.841 25 D CB 0.080 40.962 40.800 0.136 0.000 0.953 25 D HN 0.125 nan 8.370 nan 0.000 0.478 26 L N 0.163 121.392 121.223 0.010 0.000 2.446 26 L HA 0.042 4.382 4.340 0.001 0.000 0.219 26 L C 0.566 177.410 176.870 -0.042 0.000 1.116 26 L CA -0.160 54.668 54.840 -0.021 0.000 0.844 26 L CB -0.041 42.000 42.059 -0.030 0.000 0.970 26 L HN -0.142 nan 8.230 nan 0.000 0.457 27 D N 0.502 120.881 120.400 -0.034 0.000 2.458 27 D HA 0.215 4.856 4.640 0.001 0.000 0.243 27 D C 1.261 177.498 176.300 -0.105 0.000 1.146 27 D CA 1.364 55.328 54.000 -0.060 0.000 0.877 27 D CB 0.900 41.683 40.800 -0.028 0.000 1.176 27 D HN 0.269 nan 8.370 nan 0.000 0.461 28 G N 2.937 111.618 108.800 -0.198 0.000 2.205 28 G HA2 -0.280 3.681 3.960 0.001 0.000 0.261 28 G HA3 -0.280 3.681 3.960 0.001 0.000 0.261 28 G C 0.785 175.581 174.900 -0.173 0.000 0.980 28 G CA 0.466 45.434 45.100 -0.220 0.000 0.632 28 G HN 0.811 nan 8.290 nan 0.000 0.533 29 I N -1.856 118.634 120.570 -0.134 0.000 3.079 29 I HA 0.759 4.930 4.170 0.001 0.000 0.295 29 I C 0.071 176.123 176.117 -0.109 0.000 1.094 29 I CA -0.646 60.595 61.300 -0.098 0.000 1.295 29 I CB 0.838 38.798 38.000 -0.067 0.000 1.443 29 I HN -0.001 nan 8.210 nan 0.000 0.607 30 K N 4.396 124.748 120.400 -0.079 0.000 2.427 30 K HA 0.604 4.925 4.320 0.001 0.000 0.252 30 K C -1.357 175.214 176.600 -0.048 0.000 0.931 30 K CA -0.545 55.701 56.287 -0.069 0.000 0.793 30 K CB 2.591 35.051 32.500 -0.066 0.000 1.211 30 K HN 0.541 nan 8.250 nan 0.000 0.426 31 I N 2.914 123.460 120.570 -0.041 0.000 2.359 31 I HA 0.262 4.433 4.170 0.001 0.000 0.284 31 I C 0.845 176.947 176.117 -0.026 0.000 1.018 31 I CA 0.042 61.323 61.300 -0.032 0.000 1.173 31 I CB 1.080 39.062 38.000 -0.031 0.000 1.326 31 I HN 0.991 nan 8.210 nan 0.000 0.462 32 G N 5.989 114.775 108.800 -0.023 0.000 2.556 32 G HA2 -0.270 3.691 3.960 0.001 0.000 0.283 32 G HA3 -0.270 3.691 3.960 0.001 0.000 0.283 32 G C 0.335 175.222 174.900 -0.021 0.000 1.177 32 G CA 0.237 45.325 45.100 -0.019 0.000 0.978 32 G HN 0.591 nan 8.290 nan 0.000 0.554 33 D N 2.012 122.401 120.400 -0.017 0.000 2.402 33 D HA 0.486 5.127 4.640 0.001 0.000 0.216 33 D C 1.122 177.413 176.300 -0.014 0.000 1.128 33 D CA 0.774 54.764 54.000 -0.017 0.000 0.833 33 D CB 0.310 41.102 40.800 -0.012 0.000 0.971 33 D HN 0.784 nan 8.370 nan 0.000 0.503 34 A N 0.847 123.659 122.820 -0.014 0.000 2.363 34 A HA 0.340 4.661 4.320 0.001 0.000 0.270 34 A C 0.222 177.794 177.584 -0.019 0.000 1.121 34 A CA -0.260 51.774 52.037 -0.005 0.000 0.800 34 A CB 0.926 19.923 19.000 -0.004 0.000 1.052 34 A HN -0.039 nan 8.150 nan 0.000 0.493 35 Q N 1.611 121.413 119.800 0.003 0.000 2.257 35 Q HA 0.534 4.875 4.340 0.001 0.000 0.255 35 Q C -1.131 174.834 176.000 -0.059 0.000 0.920 35 Q CA -0.107 55.650 55.803 -0.077 0.000 0.927 35 Q CB 1.388 30.077 28.738 -0.082 0.000 1.229 35 Q HN 0.482 nan 8.270 nan 0.000 0.433 36 V N 5.370 125.170 119.914 -0.190 0.000 2.435 36 V HA 0.520 4.640 4.120 0.001 0.000 0.290 36 V C -0.800 175.138 176.094 -0.261 0.000 1.030 36 V CA -0.547 61.695 62.300 -0.096 0.000 0.881 36 V CB 0.822 32.599 31.823 -0.076 0.000 0.983 36 V HN 0.652 nan 8.190 nan 0.000 0.445 37 F N 2.183 122.102 119.950 -0.053 0.000 2.482 37 F HA 0.755 5.282 4.527 0.001 0.000 0.331 37 F C 0.739 176.505 175.800 -0.058 0.000 1.115 37 F CA -0.693 57.278 58.000 -0.049 0.000 0.955 37 F CB 2.032 41.004 39.000 -0.047 0.000 1.136 37 F HN 0.548 nan 8.300 nan 0.000 0.452 38 G N 3.648 112.502 108.800 0.090 0.000 2.478 38 G HA2 0.713 4.674 3.960 0.001 0.000 0.317 38 G HA3 0.713 4.674 3.960 0.001 0.000 0.317 38 G C -0.870 174.051 174.900 0.035 0.000 1.259 38 G CA -0.716 44.405 45.100 0.034 0.000 0.933 38 G HN 0.373 nan 8.290 nan 0.000 0.478 39 R N 1.293 121.797 120.500 0.006 0.000 2.744 39 R HA 0.528 4.869 4.340 0.001 0.000 0.279 39 R C -1.094 175.181 176.300 -0.041 0.000 0.977 39 R CA -0.799 55.298 56.100 -0.004 0.000 0.906 39 R CB 2.280 32.578 30.300 -0.003 0.000 1.197 39 R HN 0.348 nan 8.270 nan 0.000 0.463 40 V N 3.834 123.731 119.914 -0.028 0.000 2.472 40 V HA 0.486 4.607 4.120 0.001 0.000 0.290 40 V C 0.321 176.383 176.094 -0.053 0.000 1.037 40 V CA -0.734 61.543 62.300 -0.038 0.000 0.908 40 V CB 1.623 33.455 31.823 0.015 0.000 0.985 40 V HN 0.455 nan 8.190 nan 0.000 0.454 41 L N 6.609 127.758 121.223 -0.123 0.000 2.331 41 L HA 0.586 4.926 4.340 0.001 0.000 0.275 41 L C -2.296 174.646 176.870 0.120 0.000 1.022 41 L CA -1.881 52.912 54.840 -0.079 0.000 0.812 41 L CB 2.478 44.359 42.059 -0.296 0.000 1.257 41 L HN 0.422 nan 8.230 nan 0.000 0.435 42 P HA 0.077 nan 4.420 nan 0.000 0.277 42 P C -0.490 176.897 177.300 0.144 0.000 1.240 42 P CA -0.324 62.855 63.100 0.133 0.000 0.798 42 P CB 1.595 33.335 31.700 0.066 0.000 0.979 43 V N 3.361 123.290 119.914 0.025 0.000 2.056 43 V HA 0.125 4.246 4.120 0.001 0.000 0.267 43 V C 0.275 176.158 176.094 -0.351 0.000 1.535 43 V CA 0.065 62.194 62.300 -0.286 0.000 1.475 43 V CB -0.185 31.440 31.823 -0.329 0.000 1.441 43 V HN 0.274 nan 8.190 nan 0.000 0.500 44 V N 2.552 122.267 119.914 -0.332 0.000 2.655 44 V HA 0.443 4.564 4.120 0.001 0.000 0.301 44 V C -0.338 175.557 176.094 -0.330 0.000 1.082 44 V CA -0.892 61.235 62.300 -0.289 0.000 0.899 44 V CB 1.969 33.742 31.823 -0.082 0.000 1.014 44 V HN 0.438 nan 8.190 nan 0.000 0.429 45 F N 3.237 123.007 119.950 -0.300 0.000 2.563 45 F HA 0.476 5.004 4.527 0.001 0.000 0.363 45 F C 1.641 177.362 175.800 -0.130 0.000 1.123 45 F CA 2.171 59.909 58.000 -0.437 0.000 1.307 45 F CB 0.786 39.498 39.000 -0.481 0.000 1.115 45 F HN 0.857 nan 8.300 nan 0.000 0.592 46 G N 1.960 110.910 108.800 0.250 0.000 4.526 46 G HA2 -0.438 3.523 3.960 0.001 0.000 0.217 46 G HA3 -0.438 3.523 3.960 0.001 0.000 0.217 46 G C 1.335 176.345 174.900 0.183 0.000 1.428 46 G CA 0.482 45.721 45.100 0.232 0.000 0.928 46 G HN 0.651 nan 8.290 nan 0.000 0.639 47 K N 1.360 121.829 120.400 0.116 0.000 2.063 47 K HA 0.142 4.463 4.320 0.001 0.000 0.208 47 K C 2.931 179.593 176.600 0.103 0.000 1.048 47 K CA 2.309 58.648 56.287 0.086 0.000 0.928 47 K CB -0.458 32.074 32.500 0.053 0.000 0.713 47 K HN 0.809 nan 8.250 nan 0.000 0.442 48 A N 1.342 124.244 122.820 0.136 0.000 1.933 48 A HA -0.219 4.102 4.320 0.001 0.000 0.218 48 A C 2.031 179.714 177.584 0.165 0.000 1.175 48 A CA 1.873 54.011 52.037 0.168 0.000 0.628 48 A CB -0.478 18.665 19.000 0.239 0.000 0.814 48 A HN 0.398 nan 8.150 nan 0.000 0.444 49 K N -0.160 120.383 120.400 0.238 0.000 2.057 49 K HA -0.178 4.143 4.320 0.001 0.000 0.206 49 K C 1.914 178.543 176.600 0.048 0.000 1.050 49 K CA 1.595 57.932 56.287 0.085 0.000 0.935 49 K CB -0.192 32.370 32.500 0.103 0.000 0.715 49 K HN 0.633 nan 8.250 nan 0.000 0.439 50 E N 0.076 120.320 120.200 0.073 0.000 2.038 50 E HA -0.199 4.152 4.350 0.001 0.000 0.195 50 E C 2.013 178.629 176.600 0.025 0.000 1.000 50 E CA 1.720 58.149 56.400 0.048 0.000 0.803 50 E CB -0.080 29.652 29.700 0.053 0.000 0.750 50 E HN 0.103 nan 8.360 nan 0.000 0.448 51 V N 1.961 121.891 119.914 0.027 0.000 2.343 51 V HA -0.258 3.863 4.120 0.001 0.000 0.247 51 V C 2.364 178.447 176.094 -0.019 0.000 1.051 51 V CA 1.428 63.733 62.300 0.007 0.000 1.036 51 V CB -0.519 31.311 31.823 0.012 0.000 0.654 51 V HN 0.326 nan 8.190 nan 0.000 0.451 52 L N -0.117 121.087 121.223 -0.032 0.000 1.989 52 L HA -0.184 4.157 4.340 0.001 0.000 0.211 52 L C 2.899 179.708 176.870 -0.101 0.000 1.071 52 L CA 1.930 56.723 54.840 -0.078 0.000 0.749 52 L CB -0.433 41.558 42.059 -0.113 0.000 0.890 52 L HN 0.374 nan 8.230 nan 0.000 0.431 53 E N 0.434 120.589 120.200 -0.074 0.000 2.058 53 E HA -0.259 4.092 4.350 0.001 0.000 0.194 53 E C 2.073 178.648 176.600 -0.042 0.000 0.997 53 E CA 1.434 57.795 56.400 -0.066 0.000 0.801 53 E CB -0.254 29.452 29.700 0.011 0.000 0.746 53 E HN 0.553 nan 8.360 nan 0.000 0.450 54 K N 0.178 120.568 120.400 -0.018 0.000 2.063 54 K HA -0.084 4.236 4.320 0.001 0.000 0.208 54 K C 2.319 178.902 176.600 -0.029 0.000 1.048 54 K CA 1.678 57.960 56.287 -0.008 0.000 0.928 54 K CB -0.288 32.211 32.500 -0.001 0.000 0.713 54 K HN 0.062 nan 8.250 nan 0.000 0.442 55 T N 2.080 116.606 114.554 -0.047 0.000 2.708 55 T HA -0.102 4.249 4.350 0.001 0.000 0.266 55 T C 1.900 176.547 174.700 -0.089 0.000 1.037 55 T CA 1.063 63.124 62.100 -0.065 0.000 1.146 55 T CB -0.219 68.614 68.868 -0.058 0.000 0.865 55 T HN 0.103 nan 8.240 nan 0.000 0.435 56 L N 0.636 121.793 121.223 -0.110 0.000 2.046 56 L HA -0.113 4.227 4.340 0.001 0.000 0.208 56 L C 2.809 179.717 176.870 0.063 0.000 1.077 56 L CA 1.544 56.319 54.840 -0.108 0.000 0.747 56 L CB -0.478 41.318 42.059 -0.438 0.000 0.896 56 L HN 0.364 nan 8.230 nan 0.000 0.432 57 E N 0.102 120.338 120.200 0.061 0.000 2.107 57 E HA -0.254 4.097 4.350 0.001 0.000 0.191 57 E C 2.082 178.686 176.600 0.006 0.000 0.982 57 E CA 0.956 57.436 56.400 0.133 0.000 0.809 57 E CB 0.117 29.887 29.700 0.117 0.000 0.756 57 E HN 0.438 nan 8.360 nan 0.000 0.459 58 E N 0.360 120.536 120.200 -0.040 0.000 2.028 58 E HA -0.176 4.175 4.350 0.001 0.000 0.191 58 E C 2.053 178.556 176.600 -0.161 0.000 0.988 58 E CA 1.319 57.671 56.400 -0.081 0.000 0.799 58 E CB -0.012 29.645 29.700 -0.072 0.000 0.755 58 E HN 0.368 nan 8.360 nan 0.000 0.447 59 I N 0.188 120.617 120.570 -0.235 0.000 2.585 59 I HA -0.066 4.105 4.170 0.001 0.000 0.254 59 I C 0.388 176.294 176.117 -0.351 0.000 1.129 59 I CA 0.285 61.333 61.300 -0.420 0.000 1.455 59 I CB 0.063 37.681 38.000 -0.635 0.000 1.111 59 I HN -0.013 nan 8.210 nan 0.000 0.433 60 K N 0.466 120.718 120.400 -0.247 0.000 3.653 60 K HA -0.151 4.170 4.320 0.001 0.000 0.275 60 K C -2.375 174.075 176.600 -0.251 0.000 0.962 60 K CA -0.305 55.755 56.287 -0.378 0.000 0.773 60 K CB -1.633 30.483 32.500 -0.641 0.000 1.463 60 K HN 0.244 nan 8.250 nan 0.000 0.450 61 P HA 0.020 nan 4.420 nan 0.000 0.272 61 P C 0.305 177.609 177.300 0.006 0.000 1.223 61 P CA -0.226 62.828 63.100 -0.076 0.000 0.784 61 P CB 0.587 32.244 31.700 -0.072 0.000 0.923 62 D N 0.719 121.115 120.400 -0.006 0.000 2.240 62 D HA 0.083 4.724 4.640 0.001 0.000 0.206 62 D C 0.633 176.939 176.300 0.011 0.000 0.963 62 D CA 1.256 55.264 54.000 0.013 0.000 0.863 62 D CB 0.420 41.220 40.800 0.000 0.000 0.973 62 D HN 0.322 nan 8.370 nan 0.000 0.501 63 I N 0.453 121.017 120.570 -0.010 0.000 2.533 63 I HA 0.418 4.589 4.170 0.001 0.000 0.290 63 I C -0.931 175.138 176.117 -0.080 0.000 1.056 63 I CA -0.884 60.394 61.300 -0.037 0.000 1.057 63 I CB 2.456 40.433 38.000 -0.039 0.000 1.240 63 I HN -0.249 nan 8.210 nan 0.000 0.423 64 A N 7.553 130.296 122.820 -0.128 0.000 2.335 64 A HA 0.828 5.149 4.320 0.001 0.000 0.304 64 A C -0.860 176.476 177.584 -0.413 0.000 1.118 64 A CA -0.364 51.505 52.037 -0.281 0.000 0.757 64 A CB 0.767 19.628 19.000 -0.231 0.000 1.188 64 A HN 0.667 nan 8.150 nan 0.000 0.460 65 I N 4.369 124.645 120.570 -0.490 0.000 2.420 65 I HA 0.267 4.437 4.170 0.001 0.000 0.282 65 I C -0.667 175.088 176.117 -0.603 0.000 1.019 65 I CA -0.513 60.525 61.300 -0.437 0.000 1.130 65 I CB 1.141 38.986 38.000 -0.258 0.000 1.262 65 I HN 0.626 nan 8.210 nan 0.000 0.454 66 H N 5.781 124.638 119.070 -0.356 0.000 2.517 66 H HA 0.466 5.023 4.556 0.001 0.000 0.317 66 H C -0.453 174.180 175.328 -1.158 0.000 1.080 66 H CA -0.467 55.237 56.048 -0.575 0.000 1.301 66 H CB 2.017 31.576 29.762 -0.338 0.000 1.425 66 H HN 0.191 nan 8.280 nan 0.000 0.471 67 V N 2.192 121.663 119.914 -0.738 0.000 2.628 67 V HA 0.712 4.833 4.120 0.001 0.000 0.306 67 V C 0.675 176.628 176.094 -0.235 0.000 1.045 67 V CA -0.752 61.169 62.300 -0.632 0.000 0.905 67 V CB 2.013 33.678 31.823 -0.263 0.000 0.997 67 V HN 0.960 nan 8.190 nan 0.000 0.436 68 G N 2.033 110.868 108.800 0.059 0.000 2.690 68 G HA2 0.607 4.568 3.960 0.001 0.000 0.291 68 G HA3 0.607 4.568 3.960 0.001 0.000 0.291 68 G C -1.747 173.468 174.900 0.525 0.000 1.403 68 G CA -0.747 44.687 45.100 0.556 0.000 0.864 68 G HN 0.657 nan 8.290 nan 0.000 0.480 69 L N 0.884 122.427 121.223 0.532 0.000 2.326 69 L HA 0.670 5.011 4.340 0.001 0.000 0.278 69 L C 0.124 177.218 176.870 0.373 0.000 1.092 69 L CA -0.711 54.371 54.840 0.403 0.000 0.810 69 L CB 1.422 43.706 42.059 0.375 0.000 1.153 69 L HN 0.633 nan 8.230 nan 0.000 0.439 70 A N 6.857 129.769 122.820 0.154 0.000 2.664 70 A HA 0.566 4.887 4.320 0.001 0.000 0.338 70 A C -2.471 174.987 177.584 -0.210 0.000 1.280 70 A CA -1.432 50.561 52.037 -0.074 0.000 0.809 70 A CB 0.266 19.151 19.000 -0.191 0.000 1.114 70 A HN 0.516 nan 8.150 nan 0.000 0.479 71 P HA 0.237 nan 4.420 nan 0.000 0.261 71 P C 1.253 178.398 177.300 -0.259 0.000 1.183 71 P CA 2.195 64.877 63.100 -0.696 0.000 0.761 71 P CB 0.785 32.213 31.700 -0.453 0.000 0.785 72 G N 2.645 111.367 108.800 -0.131 0.000 2.284 72 G HA2 -0.251 3.709 3.960 0.001 0.000 0.230 72 G HA3 -0.251 3.709 3.960 0.001 0.000 0.230 72 G C 0.352 175.279 174.900 0.045 0.000 1.021 72 G CA -0.446 44.676 45.100 0.037 0.000 0.619 72 G HN 0.533 nan 8.290 nan 0.000 0.510 73 R N 1.100 121.615 120.500 0.024 0.000 2.543 73 R HA 0.481 4.822 4.340 0.001 0.000 0.277 73 R C 1.819 178.194 176.300 0.124 0.000 1.074 73 R CA 0.622 56.781 56.100 0.099 0.000 1.076 73 R CB 0.881 31.256 30.300 0.125 0.000 0.993 73 R HN 0.428 nan 8.270 nan 0.000 0.459 74 S N 0.587 116.376 115.700 0.148 0.000 2.548 74 S HA 0.290 4.761 4.470 0.001 0.000 0.215 74 S C 0.486 175.181 174.600 0.159 0.000 0.976 74 S CA 0.089 58.368 58.200 0.131 0.000 0.908 74 S CB 0.575 63.826 63.200 0.085 0.000 0.781 74 S HN 0.612 nan 8.310 nan 0.000 0.519 75 A N 0.759 123.724 122.820 0.241 0.000 2.583 75 A HA 0.670 4.991 4.320 0.001 0.000 0.289 75 A C -0.724 176.969 177.584 0.182 0.000 1.151 75 A CA -0.891 51.285 52.037 0.232 0.000 0.695 75 A CB 0.473 19.657 19.000 0.306 0.000 1.290 75 A HN 0.188 nan 8.150 nan 0.000 0.419 76 I N 2.162 122.799 120.570 0.110 0.000 2.710 76 I HA 0.224 4.395 4.170 0.001 0.000 0.286 76 I C 0.688 176.724 176.117 -0.135 0.000 1.181 76 I CA 0.824 62.140 61.300 0.027 0.000 1.430 76 I CB 0.295 38.311 38.000 0.027 0.000 1.367 76 I HN 0.688 nan 8.210 nan 0.000 0.577 77 S N 6.785 122.371 115.700 -0.189 0.000 2.532 77 S HA 0.725 5.196 4.470 0.001 0.000 0.299 77 S C -0.682 173.837 174.600 -0.135 0.000 1.105 77 S CA -0.869 57.061 58.200 -0.451 0.000 1.018 77 S CB 1.815 64.653 63.200 -0.604 0.000 1.021 77 S HN 0.366 nan 8.310 nan 0.000 0.483 78 I N 2.648 123.137 120.570 -0.136 0.000 2.330 78 I HA 0.304 4.475 4.170 0.001 0.000 0.289 78 I C -0.044 176.105 176.117 0.054 0.000 1.001 78 I CA -0.624 60.673 61.300 -0.006 0.000 1.193 78 I CB 1.167 39.153 38.000 -0.024 0.000 1.345 78 I HN 0.569 nan 8.210 nan 0.000 0.461 79 E N 6.139 126.428 120.200 0.150 0.000 2.324 79 E HA 0.065 4.415 4.350 0.001 0.000 0.271 79 E C 0.723 177.423 176.600 0.166 0.000 1.028 79 E CA 0.008 56.516 56.400 0.180 0.000 0.890 79 E CB 1.336 31.183 29.700 0.245 0.000 1.004 79 E HN 0.511 nan 8.360 nan 0.000 0.431 80 R N 3.258 123.858 120.500 0.166 0.000 2.127 80 R HA 0.187 4.528 4.340 0.001 0.000 0.217 80 R C 0.626 177.111 176.300 0.307 0.000 1.074 80 R CA 0.541 56.757 56.100 0.192 0.000 0.991 80 R CB 0.464 30.864 30.300 0.167 0.000 0.895 80 R HN 0.583 nan 8.270 nan 0.000 0.450 81 I N 0.079 120.809 120.570 0.266 0.000 2.722 81 I HA 0.448 4.618 4.170 0.001 0.000 0.295 81 I C -1.791 174.439 176.117 0.189 0.000 1.161 81 I CA -1.009 60.444 61.300 0.255 0.000 1.032 81 I CB 2.237 40.374 38.000 0.227 0.000 1.244 81 I HN 0.066 nan 8.210 nan 0.000 0.421 82 A N 6.797 129.740 122.820 0.205 0.000 2.318 82 A HA 0.720 5.040 4.320 0.001 0.000 0.324 82 A C -0.951 176.811 177.584 0.296 0.000 1.170 82 A CA -0.512 51.676 52.037 0.253 0.000 0.810 82 A CB 1.308 20.492 19.000 0.307 0.000 1.198 82 A HN 0.689 nan 8.150 nan 0.000 0.484 83 V N 0.707 120.740 119.914 0.198 0.000 2.513 83 V HA 0.505 4.625 4.120 0.001 0.000 0.299 83 V C 0.164 176.155 176.094 -0.172 0.000 1.035 83 V CA -0.975 61.361 62.300 0.061 0.000 0.889 83 V CB 1.652 33.478 31.823 0.006 0.000 0.988 83 V HN 0.770 nan 8.190 nan 0.000 0.440 84 N N 3.141 121.611 118.700 -0.383 0.000 3.103 84 N HA 0.528 5.269 4.740 0.001 0.000 0.305 84 N C -0.276 175.001 175.510 -0.388 0.000 1.232 84 N CA 0.754 53.332 53.050 -0.786 0.000 1.190 84 N CB -0.360 37.746 38.487 -0.636 0.000 1.461 84 N HN 1.226 nan 8.380 nan 0.000 0.538 85 A N 1.350 124.009 122.820 -0.268 0.000 2.605 85 A HA 0.626 4.946 4.320 0.001 0.000 0.294 85 A C -1.261 176.273 177.584 -0.085 0.000 1.062 85 A CA -0.670 51.276 52.037 -0.152 0.000 0.682 85 A CB 0.966 19.901 19.000 -0.110 0.000 1.278 85 A HN 0.266 nan 8.150 nan 0.000 0.410 86 I N 1.311 121.822 120.570 -0.099 0.000 2.447 86 I HA 0.492 4.663 4.170 0.001 0.000 0.287 86 I C -1.232 174.814 176.117 -0.119 0.000 1.023 86 I CA -0.221 61.009 61.300 -0.117 0.000 1.083 86 I CB 2.225 40.042 38.000 -0.305 0.000 1.245 86 I HN 0.606 nan 8.210 nan 0.000 0.434 87 D N 5.558 125.929 120.400 -0.047 0.000 2.527 87 D HA 0.354 4.994 4.640 0.001 0.000 0.242 87 D C -0.411 175.906 176.300 0.028 0.000 1.285 87 D CA -0.164 53.815 54.000 -0.035 0.000 0.886 87 D CB 1.260 42.043 40.800 -0.029 0.000 1.402 87 D HN 0.573 nan 8.370 nan 0.000 0.528 88 A N 2.486 125.344 122.820 0.064 0.000 2.492 88 A HA 0.224 4.545 4.320 0.001 0.000 0.254 88 A C 1.478 179.082 177.584 0.033 0.000 1.091 88 A CA -0.177 51.963 52.037 0.171 0.000 0.768 88 A CB 0.581 19.797 19.000 0.360 0.000 1.028 88 A HN 0.533 nan 8.150 nan 0.000 0.498 89 R N 1.681 122.148 120.500 -0.056 0.000 2.153 89 R HA 0.082 4.423 4.340 0.001 0.000 0.218 89 R C 0.375 176.624 176.300 -0.085 0.000 1.072 89 R CA 1.250 57.303 56.100 -0.079 0.000 0.990 89 R CB -0.226 30.009 30.300 -0.109 0.000 0.889 89 R HN 0.870 nan 8.270 nan 0.000 0.452 90 I N -2.546 117.940 120.570 -0.140 0.000 2.969 90 I HA 0.577 4.748 4.170 0.001 0.000 0.307 90 I C -2.817 173.341 176.117 0.068 0.000 1.149 90 I CA -3.083 58.174 61.300 -0.073 0.000 1.008 90 I CB 2.580 40.503 38.000 -0.128 0.000 1.232 90 I HN -0.223 nan 8.210 nan 0.000 0.435 91 P HA 0.153 nan 4.420 nan 0.000 0.276 91 P C -1.172 176.313 177.300 0.308 0.000 1.252 91 P CA -0.012 63.216 63.100 0.214 0.000 0.802 91 P CB 0.686 32.463 31.700 0.127 0.000 1.035 92 D N -0.391 120.169 120.400 0.267 0.000 2.414 92 D HA -0.004 4.637 4.640 0.001 0.000 0.259 92 D C 0.757 177.108 176.300 0.084 0.000 1.269 92 D CA -0.359 53.688 54.000 0.077 0.000 1.028 92 D CB -0.753 39.925 40.800 -0.204 0.000 1.093 92 D HN 0.323 nan 8.370 nan 0.000 0.545 93 N N -0.991 117.723 118.700 0.024 0.000 2.585 93 N HA -0.106 4.635 4.740 0.001 0.000 0.188 93 N C 0.260 175.801 175.510 0.051 0.000 1.102 93 N CA 0.465 53.552 53.050 0.062 0.000 0.920 93 N CB 0.112 38.632 38.487 0.055 0.000 0.963 93 N HN 0.456 nan 8.380 nan 0.000 0.447 94 E N -0.594 119.632 120.200 0.043 0.000 2.558 94 E HA 0.139 4.490 4.350 0.001 0.000 0.205 94 E C 0.701 177.334 176.600 0.055 0.000 1.006 94 E CA -0.207 56.220 56.400 0.045 0.000 0.961 94 E CB 0.906 30.629 29.700 0.038 0.000 1.044 94 E HN 0.315 nan 8.360 nan 0.000 0.465 95 G N 2.450 111.292 108.800 0.069 0.000 2.162 95 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 95 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 95 G C 0.134 175.081 174.900 0.078 0.000 0.976 95 G CA 0.080 45.222 45.100 0.070 0.000 0.655 95 G HN 0.149 nan 8.290 nan 0.000 0.533 96 K N 0.484 120.945 120.400 0.103 0.000 2.285 96 K HA 0.358 4.678 4.320 0.001 0.000 0.286 96 K C 0.155 176.846 176.600 0.152 0.000 1.072 96 K CA -0.297 56.055 56.287 0.107 0.000 0.913 96 K CB 1.094 33.667 32.500 0.122 0.000 1.067 96 K HN 0.168 nan 8.250 nan 0.000 0.479 97 K N 5.633 126.077 120.400 0.075 0.000 2.499 97 K HA 0.245 4.566 4.320 0.001 0.000 0.215 97 K C -0.587 175.989 176.600 -0.040 0.000 1.041 97 K CA -0.359 55.969 56.287 0.068 0.000 1.031 97 K CB 0.249 32.781 32.500 0.054 0.000 1.479 97 K HN 0.532 nan 8.250 nan 0.000 0.518 98 I N 2.996 123.463 120.570 -0.172 0.000 2.496 98 I HA 0.062 4.233 4.170 0.001 0.000 0.285 98 I C 0.109 176.102 176.117 -0.207 0.000 1.080 98 I CA 0.239 61.370 61.300 -0.281 0.000 1.404 98 I CB 0.852 38.499 38.000 -0.588 0.000 1.403 98 I HN 0.458 nan 8.210 nan 0.000 0.539 99 E N 5.043 125.156 120.200 -0.145 0.000 2.266 99 E HA 0.219 4.569 4.350 0.001 0.000 0.268 99 E C -1.233 175.308 176.600 -0.099 0.000 0.879 99 E CA -0.871 55.467 56.400 -0.102 0.000 0.762 99 E CB 1.515 31.176 29.700 -0.065 0.000 1.199 99 E HN 0.485 nan 8.360 nan 0.000 0.422 100 D N 2.396 122.744 120.400 -0.086 0.000 2.890 100 D HA -0.216 4.424 4.640 0.001 0.000 0.226 100 D C -0.552 175.694 176.300 -0.090 0.000 1.207 100 D CA 1.358 55.312 54.000 -0.078 0.000 0.764 100 D CB -0.472 40.292 40.800 -0.060 0.000 0.948 100 D HN 0.503 nan 8.370 nan 0.000 0.404 101 E N 0.417 120.550 120.200 -0.111 0.000 2.321 101 E HA 0.353 4.704 4.350 0.001 0.000 0.278 101 E C -2.695 173.832 176.600 -0.122 0.000 0.902 101 E CA -1.816 54.515 56.400 -0.114 0.000 0.758 101 E CB 2.599 32.216 29.700 -0.138 0.000 1.213 101 E HN -0.137 nan 8.360 nan 0.000 0.426 102 P HA 0.143 nan 4.420 nan 0.000 0.274 102 P C 0.402 177.621 177.300 -0.135 0.000 1.237 102 P CA -0.033 62.980 63.100 -0.145 0.000 0.793 102 P CB 1.267 32.890 31.700 -0.128 0.000 0.977 103 I N 0.199 120.646 120.570 -0.204 0.000 2.400 103 I HA -0.034 4.137 4.170 0.001 0.000 0.248 103 I C 0.644 176.704 176.117 -0.095 0.000 1.109 103 I CA 1.163 62.392 61.300 -0.117 0.000 1.425 103 I CB 0.112 37.971 38.000 -0.235 0.000 1.094 103 I HN 0.029 nan 8.210 nan 0.000 0.425 104 V N 2.309 122.127 119.914 -0.161 0.000 2.398 104 V HA 0.296 4.417 4.120 0.001 0.000 0.282 104 V C -2.486 173.554 176.094 -0.090 0.000 1.014 104 V CA -1.547 60.693 62.300 -0.100 0.000 0.838 104 V CB 1.018 32.744 31.823 -0.161 0.000 1.018 104 V HN -0.020 nan 8.190 nan 0.000 0.432 105 P HA 0.192 nan 4.420 nan 0.000 0.262 105 P C 1.149 178.433 177.300 -0.026 0.000 1.182 105 P CA 1.680 64.753 63.100 -0.045 0.000 0.761 105 P CB 0.669 32.352 31.700 -0.029 0.000 0.795 106 G N 1.817 110.600 108.800 -0.028 0.000 2.267 106 G HA2 -0.238 3.723 3.960 0.001 0.000 0.257 106 G HA3 -0.238 3.723 3.960 0.001 0.000 0.257 106 G C 0.537 175.441 174.900 0.007 0.000 0.998 106 G CA 0.116 45.211 45.100 -0.008 0.000 0.620 106 G HN 0.857 nan 8.290 nan 0.000 0.529 107 A N 0.808 123.632 122.820 0.007 0.000 2.296 107 A HA 0.718 5.039 4.320 0.001 0.000 0.264 107 A C -1.433 176.162 177.584 0.018 0.000 1.097 107 A CA -0.547 51.523 52.037 0.056 0.000 0.811 107 A CB 0.000 19.013 19.000 0.021 0.000 1.072 107 A HN 0.223 nan 8.150 nan 0.000 0.495 108 P HA 0.082 nan 4.420 nan 0.000 0.266 108 P C 0.766 177.994 177.300 -0.120 0.000 1.193 108 P CA 0.304 63.302 63.100 -0.169 0.000 0.770 108 P CB 0.325 31.745 31.700 -0.466 0.000 0.836 109 T N 0.314 114.788 114.554 -0.134 0.000 2.849 109 T HA 0.057 4.408 4.350 0.001 0.000 0.270 109 T C 0.721 175.370 174.700 -0.086 0.000 1.066 109 T CA 1.715 63.747 62.100 -0.114 0.000 1.130 109 T CB -0.145 68.659 68.868 -0.107 0.000 0.864 109 T HN 0.670 nan 8.240 nan 0.000 0.481 110 A N -0.627 122.104 122.820 -0.149 0.000 2.601 110 A HA 0.700 5.021 4.320 0.001 0.000 0.291 110 A C -2.193 175.188 177.584 -0.338 0.000 1.075 110 A CA -0.878 51.101 52.037 -0.096 0.000 0.671 110 A CB 0.955 19.872 19.000 -0.139 0.000 1.277 110 A HN 0.239 nan 8.150 nan 0.000 0.417 111 Y N -0.625 119.636 120.300 -0.065 0.000 2.442 111 Y HA 0.582 5.133 4.550 0.001 0.000 0.344 111 Y C -0.416 175.439 175.900 -0.074 0.000 0.976 111 Y CA -0.372 57.654 58.100 -0.123 0.000 1.040 111 Y CB 2.110 40.490 38.460 -0.133 0.000 1.228 111 Y HN 0.646 nan 8.280 nan 0.000 0.451 112 F N 1.251 121.322 119.950 0.202 0.000 2.389 112 F HA 0.223 4.750 4.527 0.001 0.000 0.337 112 F C 0.990 176.861 175.800 0.117 0.000 1.112 112 F CA -0.462 57.617 58.000 0.132 0.000 1.192 112 F CB 1.118 40.174 39.000 0.094 0.000 1.185 112 F HN 0.377 nan 8.300 nan 0.000 0.552 113 S N 0.792 116.686 115.700 0.322 0.000 2.568 113 S HA 0.020 4.491 4.470 0.001 0.000 0.282 113 S C 0.871 175.557 174.600 0.142 0.000 1.338 113 S CA -0.222 58.092 58.200 0.190 0.000 1.045 113 S CB 0.520 63.815 63.200 0.159 0.000 0.873 113 S HN 0.786 nan 8.310 nan 0.000 0.516 114 T N 3.177 117.784 114.554 0.088 0.000 3.134 114 T HA 0.342 4.693 4.350 0.001 0.000 0.260 114 T C 0.481 175.198 174.700 0.027 0.000 1.027 114 T CA -0.342 61.791 62.100 0.057 0.000 0.913 114 T CB -0.434 68.457 68.868 0.038 0.000 1.046 114 T HN 0.454 nan 8.240 nan 0.000 0.553 115 L N 2.581 123.820 121.223 0.027 0.000 2.418 115 L HA 0.379 4.719 4.340 0.001 0.000 0.265 115 L C -1.845 175.024 176.870 -0.001 0.000 1.143 115 L CA -2.504 52.338 54.840 0.003 0.000 0.809 115 L CB 0.610 42.668 42.059 -0.002 0.000 1.124 115 L HN -0.047 nan 8.230 nan 0.000 0.456 116 P HA 0.062 nan 4.420 nan 0.000 0.244 116 P C 0.977 178.261 177.300 -0.026 0.000 1.769 116 P CA -0.102 62.986 63.100 -0.020 0.000 1.102 116 P CB -0.204 31.483 31.700 -0.022 0.000 1.937 117 I N -0.474 120.083 120.570 -0.021 0.000 2.208 117 I HA -0.240 3.931 4.170 0.001 0.000 0.245 117 I C 1.551 177.644 176.117 -0.041 0.000 1.097 117 I CA 1.442 62.728 61.300 -0.023 0.000 1.363 117 I CB -0.717 37.280 38.000 -0.004 0.000 1.051 117 I HN -0.070 nan 8.210 nan 0.000 0.413 118 K N 1.825 122.201 120.400 -0.041 0.000 2.057 118 K HA -0.069 4.252 4.320 0.001 0.000 0.206 118 K C 2.077 178.638 176.600 -0.064 0.000 1.050 118 K CA 1.443 57.700 56.287 -0.050 0.000 0.935 118 K CB -0.350 32.127 32.500 -0.038 0.000 0.715 118 K HN 0.504 nan 8.250 nan 0.000 0.439 119 K N 0.517 120.887 120.400 -0.051 0.000 2.097 119 K HA 0.000 4.321 4.320 0.001 0.000 0.205 119 K C 2.262 178.824 176.600 -0.064 0.000 1.050 119 K CA 0.885 57.142 56.287 -0.050 0.000 0.938 119 K CB -0.130 32.349 32.500 -0.036 0.000 0.718 119 K HN 0.062 nan 8.250 nan 0.000 0.442 120 I N 1.115 121.647 120.570 -0.064 0.000 2.179 120 I HA -0.303 3.868 4.170 0.001 0.000 0.242 120 I C 2.675 178.727 176.117 -0.108 0.000 1.088 120 I CA 1.169 62.427 61.300 -0.069 0.000 1.357 120 I CB -0.173 37.793 38.000 -0.057 0.000 1.051 120 I HN 0.227 nan 8.210 nan 0.000 0.409 121 M N 0.727 120.239 119.600 -0.147 0.000 2.108 121 M HA -0.254 4.226 4.480 0.001 0.000 0.261 121 M C 2.392 178.410 176.300 -0.469 0.000 1.066 121 M CA 1.810 56.937 55.300 -0.287 0.000 1.107 121 M CB -0.179 32.266 32.600 -0.258 0.000 1.356 121 M HN 0.012 nan 8.290 nan 0.000 0.406 122 K N 0.739 120.973 120.400 -0.277 0.000 2.057 122 K HA -0.226 4.095 4.320 0.001 0.000 0.207 122 K C 1.926 178.474 176.600 -0.087 0.000 1.049 122 K CA 1.810 57.989 56.287 -0.181 0.000 0.931 122 K CB -0.281 32.171 32.500 -0.079 0.000 0.714 122 K HN 0.213 nan 8.250 nan 0.000 0.440 123 K N 1.101 121.459 120.400 -0.070 0.000 2.057 123 K HA -0.003 4.318 4.320 0.001 0.000 0.206 123 K C 2.241 178.840 176.600 -0.002 0.000 1.050 123 K CA 1.050 57.322 56.287 -0.026 0.000 0.935 123 K CB -0.357 32.126 32.500 -0.029 0.000 0.715 123 K HN 0.153 nan 8.250 nan 0.000 0.439 124 L N -0.295 120.915 121.223 -0.022 0.000 2.042 124 L HA -0.243 4.098 4.340 0.001 0.000 0.210 124 L C 2.324 179.279 176.870 0.142 0.000 1.076 124 L CA 1.782 56.643 54.840 0.036 0.000 0.749 124 L CB -0.602 41.472 42.059 0.026 0.000 0.893 124 L HN 0.435 nan 8.230 nan 0.000 0.432 125 H N -0.433 118.647 119.070 0.017 0.000 2.387 125 H HA -0.165 4.393 4.556 0.003 0.000 0.299 125 H C 2.097 177.434 175.328 0.015 0.000 1.090 125 H CA 1.103 57.164 56.048 0.022 0.000 1.332 125 H CB 0.175 29.953 29.762 0.026 0.000 1.386 125 H HN 0.437 nan 8.280 nan 0.000 0.516 126 E N 0.454 120.737 120.200 0.138 0.000 2.204 126 E HA -0.097 4.254 4.350 0.001 0.000 0.194 126 E C 1.774 178.406 176.600 0.053 0.000 0.989 126 E CA 0.275 56.720 56.400 0.074 0.000 0.824 126 E CB 0.227 29.955 29.700 0.046 0.000 0.756 126 E HN 0.264 nan 8.360 nan 0.000 0.477 127 R N -0.327 120.207 120.500 0.055 0.000 2.310 127 R HA 0.057 4.398 4.340 0.001 0.000 0.202 127 R C 0.976 177.299 176.300 0.039 0.000 0.933 127 R CA 0.670 56.792 56.100 0.037 0.000 1.054 127 R CB 0.415 30.731 30.300 0.027 0.000 0.985 127 R HN 0.282 nan 8.270 nan 0.000 0.489 128 G N 1.606 110.437 108.800 0.052 0.000 2.147 128 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 128 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 128 G C 0.104 175.030 174.900 0.044 0.000 1.005 128 G CA -0.043 45.080 45.100 0.037 0.000 0.713 128 G HN 0.301 nan 8.290 nan 0.000 0.515 129 I N 2.366 122.981 120.570 0.074 0.000 2.328 129 I HA 0.269 4.440 4.170 0.001 0.000 0.287 129 I C -1.781 174.416 176.117 0.134 0.000 1.012 129 I CA -2.418 58.931 61.300 0.082 0.000 1.195 129 I CB 1.603 39.644 38.000 0.068 0.000 1.350 129 I HN -0.100 nan 8.210 nan 0.000 0.464 130 P HA 0.194 nan 4.420 nan 0.000 0.267 130 P C -0.807 176.619 177.300 0.210 0.000 1.205 130 P CA 0.087 63.255 63.100 0.115 0.000 0.765 130 P CB 1.164 32.911 31.700 0.079 0.000 0.828 131 A N 3.699 126.725 122.820 0.343 0.000 2.604 131 A HA 0.761 5.081 4.320 0.001 0.000 0.295 131 A C -1.650 176.190 177.584 0.427 0.000 1.067 131 A CA -0.629 51.584 52.037 0.293 0.000 0.683 131 A CB 1.302 20.391 19.000 0.149 0.000 1.281 131 A HN 0.616 nan 8.150 nan 0.000 0.407 132 Y N -0.831 119.559 120.300 0.150 0.000 2.655 132 Y HA 0.825 5.376 4.550 0.002 0.000 0.336 132 Y C -1.308 174.646 175.900 0.089 0.000 1.154 132 Y CA -1.632 56.542 58.100 0.124 0.000 1.055 132 Y CB 0.664 39.191 38.460 0.112 0.000 1.295 132 Y HN 0.402 nan 8.280 nan 0.000 0.465 133 I N 2.300 122.981 120.570 0.185 0.000 2.342 133 I HA 0.357 4.527 4.170 0.001 0.000 0.291 133 I C 0.246 176.470 176.117 0.177 0.000 1.010 133 I CA -0.038 61.315 61.300 0.088 0.000 1.308 133 I CB 1.155 39.212 38.000 0.095 0.000 1.400 133 I HN 0.664 nan 8.210 nan 0.000 0.488 134 S N 4.640 120.382 115.700 0.071 0.000 2.541 134 S HA 0.385 4.856 4.470 0.001 0.000 0.283 134 S C 0.635 175.327 174.600 0.153 0.000 1.196 134 S CA -0.463 57.833 58.200 0.159 0.000 1.062 134 S CB 0.301 63.559 63.200 0.097 0.000 1.009 134 S HN 0.666 nan 8.310 nan 0.000 0.502 135 N N 1.901 120.695 118.700 0.157 0.000 2.230 135 N HA 0.183 4.924 4.740 0.001 0.000 0.202 135 N C -0.895 174.690 175.510 0.124 0.000 1.119 135 N CA -0.188 52.948 53.050 0.142 0.000 0.851 135 N CB 0.734 39.299 38.487 0.130 0.000 0.990 135 N HN 0.385 nan 8.380 nan 0.000 0.497 136 S N -0.270 115.498 115.700 0.113 0.000 2.626 136 S HA 0.519 4.990 4.470 0.001 0.000 0.275 136 S C -0.551 174.093 174.600 0.074 0.000 1.175 136 S CA -0.654 57.597 58.200 0.085 0.000 0.982 136 S CB 1.097 64.334 63.200 0.061 0.000 1.093 136 S HN 0.142 nan 8.310 nan 0.000 0.472 137 A N 3.157 126.020 122.820 0.071 0.000 2.370 137 A HA 0.679 4.999 4.320 0.001 0.000 0.238 137 A C 1.322 178.919 177.584 0.022 0.000 1.289 137 A CA 0.499 52.578 52.037 0.069 0.000 0.885 137 A CB -1.215 17.786 19.000 0.002 0.000 0.961 137 A HN 2.183 nan 8.150 nan 0.000 0.499 138 G N -1.079 107.729 108.800 0.014 0.000 2.725 138 G HA2 -0.132 3.829 3.960 0.001 0.000 0.220 138 G HA3 -0.132 3.829 3.960 0.001 0.000 0.220 138 G C -0.106 174.822 174.900 0.046 0.000 1.357 138 G CA -0.196 44.912 45.100 0.014 0.000 0.866 138 G HN 0.647 nan 8.290 nan 0.000 0.548 139 L N 0.154 121.422 121.223 0.075 0.000 3.288 139 L HA 0.371 4.712 4.340 0.001 0.000 0.293 139 L C 0.464 177.461 176.870 0.211 0.000 1.294 139 L CA -0.407 54.492 54.840 0.099 0.000 1.006 139 L CB 0.119 42.208 42.059 0.050 0.000 1.407 139 L HN 0.571 nan 8.230 nan 0.000 0.592 140 Y N -0.227 120.093 120.300 0.034 0.000 3.052 140 Y HA 0.314 4.865 4.550 0.002 0.000 0.361 140 Y C 1.314 177.185 175.900 -0.050 0.000 1.255 140 Y CA -0.211 57.910 58.100 0.035 0.000 1.111 140 Y CB 0.371 38.763 38.460 -0.113 0.000 1.361 140 Y HN -0.106 nan 8.280 nan 0.000 0.810 141 L N -0.227 120.496 121.223 -0.833 0.000 2.217 141 L HA -0.124 4.216 4.340 0.001 0.000 0.211 141 L C 2.213 178.923 176.870 -0.267 0.000 1.107 141 L CA 1.381 55.758 54.840 -0.773 0.000 0.783 141 L CB -0.487 40.764 42.059 -1.347 0.000 0.919 141 L HN 0.472 nan 8.230 nan 0.000 0.442 142 S N -0.120 115.405 115.700 -0.292 0.000 2.356 142 S HA -0.213 4.257 4.470 0.001 0.000 0.223 142 S C 1.748 176.162 174.600 -0.310 0.000 1.032 142 S CA 1.810 59.844 58.200 -0.276 0.000 1.005 142 S CB -0.415 62.507 63.200 -0.464 0.000 0.867 142 S HN 0.494 nan 8.310 nan 0.000 0.449 143 N N 0.260 118.878 118.700 -0.137 0.000 2.166 143 N HA -0.154 4.587 4.740 0.001 0.000 0.186 143 N C 1.604 177.202 175.510 0.146 0.000 1.019 143 N CA 1.181 54.226 53.050 -0.007 0.000 0.856 143 N CB -0.381 38.139 38.487 0.055 0.000 0.993 143 N HN 0.442 nan 8.380 nan 0.000 0.426 144 Y N 0.935 121.258 120.300 0.039 0.000 2.097 144 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 144 Y C 2.255 178.222 175.900 0.113 0.000 1.152 144 Y CA 2.305 60.467 58.100 0.103 0.000 1.136 144 Y CB -0.738 37.791 38.460 0.116 0.000 0.975 144 Y HN 0.090 nan 8.280 nan 0.000 0.498 145 V N -1.205 118.810 119.914 0.169 0.000 2.427 145 V HA -0.274 3.847 4.120 0.001 0.000 0.248 145 V C 2.368 178.414 176.094 -0.081 0.000 1.051 145 V CA 1.978 64.266 62.300 -0.020 0.000 1.048 145 V CB -1.024 30.843 31.823 0.074 0.000 0.666 145 V HN 0.605 nan 8.190 nan 0.000 0.456 146 M N -0.636 119.022 119.600 0.096 0.000 2.108 146 M HA -0.186 4.294 4.480 0.001 0.000 0.261 146 M C 2.288 178.650 176.300 0.104 0.000 1.066 146 M CA 2.518 57.920 55.300 0.170 0.000 1.107 146 M CB -0.372 32.344 32.600 0.193 0.000 1.356 146 M HN 0.517 nan 8.290 nan 0.000 0.406 147 Y N 0.897 121.211 120.300 0.024 0.000 2.163 147 Y HA -0.198 4.352 4.550 0.001 0.000 0.288 147 Y C 1.868 177.764 175.900 -0.008 0.000 1.136 147 Y CA 1.889 60.020 58.100 0.052 0.000 1.147 147 Y CB -0.292 38.199 38.460 0.052 0.000 0.987 147 Y HN 0.189 nan 8.280 nan 0.000 0.509 148 L N -1.042 120.195 121.223 0.024 0.000 2.083 148 L HA -0.245 4.096 4.340 0.001 0.000 0.209 148 L C 2.795 179.604 176.870 -0.102 0.000 1.083 148 L CA 1.618 56.425 54.840 -0.055 0.000 0.752 148 L CB -0.764 41.187 42.059 -0.179 0.000 0.899 148 L HN 0.215 nan 8.230 nan 0.000 0.433 149 S N -0.018 115.597 115.700 -0.141 0.000 2.355 149 S HA -0.110 4.361 4.470 0.001 0.000 0.222 149 S C 1.977 176.497 174.600 -0.133 0.000 1.031 149 S CA 1.068 59.210 58.200 -0.095 0.000 0.993 149 S CB -0.146 63.070 63.200 0.027 0.000 0.859 149 S HN 0.292 nan 8.310 nan 0.000 0.453 150 L N 0.369 121.452 121.223 -0.233 0.000 2.141 150 L HA -0.069 4.272 4.340 0.001 0.000 0.209 150 L C 2.525 178.909 176.870 -0.810 0.000 1.094 150 L CA 1.623 56.195 54.840 -0.445 0.000 0.763 150 L CB -0.547 41.251 42.059 -0.435 0.000 0.908 150 L HN 0.450 nan 8.230 nan 0.000 0.437 151 H N -1.128 117.410 119.070 -0.888 0.000 2.389 151 H HA -0.214 4.343 4.556 0.001 0.000 0.299 151 H C 2.268 177.360 175.328 -0.393 0.000 1.081 151 H CA 1.938 57.538 56.048 -0.746 0.000 1.345 151 H CB 0.030 29.556 29.762 -0.394 0.000 1.393 151 H HN 0.324 nan 8.280 nan 0.000 0.520 152 H N -0.990 117.845 119.070 -0.391 0.000 2.353 152 H HA -0.090 4.467 4.556 0.001 0.000 0.300 152 H C 2.567 177.622 175.328 -0.455 0.000 1.090 152 H CA 1.770 57.579 56.048 -0.398 0.000 1.327 152 H CB -0.160 29.413 29.762 -0.315 0.000 1.383 152 H HN 0.312 nan 8.280 nan 0.000 0.508 153 S N -0.609 114.931 115.700 -0.267 0.000 2.356 153 S HA -0.155 4.316 4.470 0.001 0.000 0.223 153 S C 2.362 176.791 174.600 -0.285 0.000 1.032 153 S CA 1.112 59.163 58.200 -0.249 0.000 1.005 153 S CB -0.653 62.438 63.200 -0.182 0.000 0.867 153 S HN 0.599 nan 8.310 nan 0.000 0.449 154 A N -0.066 122.538 122.820 -0.360 0.000 1.969 154 A HA -0.007 4.313 4.320 0.001 0.000 0.218 154 A C 2.311 179.734 177.584 -0.267 0.000 1.169 154 A CA 2.068 53.948 52.037 -0.261 0.000 0.635 154 A CB -1.093 17.774 19.000 -0.221 0.000 0.810 154 A HN 0.583 nan 8.150 nan 0.000 0.445 155 T N -1.031 113.269 114.554 -0.424 0.000 3.031 155 T HA 0.052 4.403 4.350 0.001 0.000 0.254 155 T C 1.653 176.132 174.700 -0.368 0.000 1.060 155 T CA 0.938 62.794 62.100 -0.408 0.000 1.135 155 T CB 0.059 68.579 68.868 -0.581 0.000 0.896 155 T HN 0.269 nan 8.240 nan 0.000 0.472 156 K N 0.077 120.183 120.400 -0.490 0.000 2.360 156 K HA 0.332 4.653 4.320 0.001 0.000 0.196 156 K C 1.537 177.999 176.600 -0.230 0.000 1.049 156 K CA 0.605 56.619 56.287 -0.455 0.000 1.049 156 K CB 0.858 32.805 32.500 -0.921 0.000 0.881 156 K HN 0.390 nan 8.250 nan 0.000 0.542 157 G N 1.817 110.501 108.800 -0.194 0.000 2.176 157 G HA2 -0.298 3.663 3.960 0.001 0.000 0.253 157 G HA3 -0.298 3.663 3.960 0.001 0.000 0.253 157 G C -0.123 174.818 174.900 0.068 0.000 0.979 157 G CA 0.854 45.930 45.100 -0.039 0.000 0.641 157 G HN 0.395 nan 8.290 nan 0.000 0.530 158 Y N -1.438 118.842 120.300 -0.033 0.000 2.552 158 Y HA 0.761 5.311 4.550 0.001 0.000 0.337 158 Y C -2.944 173.011 175.900 0.091 0.000 1.094 158 Y CA -2.644 55.461 58.100 0.008 0.000 1.028 158 Y CB 0.989 39.452 38.460 0.005 0.000 1.321 158 Y HN 0.089 nan 8.280 nan 0.000 0.456 159 P HA 0.165 nan 4.420 nan 0.000 0.272 159 P C -0.449 176.888 177.300 0.062 0.000 1.230 159 P CA -0.200 62.988 63.100 0.146 0.000 0.788 159 P CB 1.874 33.615 31.700 0.067 0.000 0.949 160 K N 0.670 121.103 120.400 0.056 0.000 2.097 160 K HA 0.019 4.339 4.320 0.001 0.000 0.205 160 K C 0.969 177.572 176.600 0.005 0.000 1.050 160 K CA 1.380 57.682 56.287 0.025 0.000 0.938 160 K CB -0.135 32.378 32.500 0.022 0.000 0.718 160 K HN 0.502 nan 8.250 nan 0.000 0.442 161 M N -0.013 119.587 119.600 0.001 0.000 2.395 161 M HA 0.237 4.717 4.480 0.001 0.000 0.307 161 M C -0.991 175.299 176.300 -0.018 0.000 1.091 161 M CA -0.520 54.775 55.300 -0.008 0.000 0.919 161 M CB 2.565 35.158 32.600 -0.012 0.000 1.662 161 M HN -0.179 nan 8.290 nan 0.000 0.440 162 S N 1.225 116.920 115.700 -0.008 0.000 2.536 162 S HA 0.958 5.429 4.470 0.001 0.000 0.271 162 S C -0.981 173.646 174.600 0.044 0.000 1.134 162 S CA -0.327 57.874 58.200 0.002 0.000 0.897 162 S CB 1.986 65.198 63.200 0.020 0.000 1.094 162 S HN 1.004 nan 8.310 nan 0.000 0.473 163 G N 1.828 110.664 108.800 0.060 0.000 2.550 163 G HA2 0.648 4.608 3.960 0.001 0.000 0.293 163 G HA3 0.648 4.608 3.960 0.001 0.000 0.293 163 G C -2.370 172.626 174.900 0.159 0.000 1.402 163 G CA -0.527 44.644 45.100 0.118 0.000 0.784 163 G HN 0.648 nan 8.290 nan 0.000 0.482 164 F N -0.129 119.851 119.950 0.051 0.000 2.565 164 F HA 0.808 5.336 4.527 0.001 0.000 0.313 164 F C -0.704 175.079 175.800 -0.028 0.000 1.091 164 F CA -1.090 56.925 58.000 0.025 0.000 0.915 164 F CB 1.990 41.012 39.000 0.038 0.000 1.208 164 F HN 0.333 nan 8.300 nan 0.000 0.453 165 I N 4.802 125.225 120.570 -0.244 0.000 2.466 165 I HA 0.283 4.454 4.170 0.001 0.000 0.289 165 I C -1.085 175.027 176.117 -0.009 0.000 1.026 165 I CA -0.601 60.667 61.300 -0.052 0.000 1.078 165 I CB 1.987 39.911 38.000 -0.127 0.000 1.249 165 I HN 0.597 nan 8.210 nan 0.000 0.429 166 H N 4.137 123.346 119.070 0.232 0.000 2.463 166 H HA 0.613 5.169 4.556 0.001 0.000 0.332 166 H C -0.527 174.866 175.328 0.108 0.000 1.127 166 H CA -0.458 55.739 56.048 0.248 0.000 1.238 166 H CB 1.960 31.855 29.762 0.221 0.000 1.478 166 H HN 0.379 nan 8.280 nan 0.000 0.499 167 V N 1.733 121.802 119.914 0.259 0.000 2.815 167 V HA 0.645 4.766 4.120 0.001 0.000 0.314 167 V C -2.840 173.340 176.094 0.142 0.000 1.064 167 V CA -2.715 59.678 62.300 0.155 0.000 0.952 167 V CB 2.034 33.926 31.823 0.116 0.000 1.020 167 V HN 0.579 nan 8.190 nan 0.000 0.439 168 P HA 0.331 nan 4.420 nan 0.000 0.277 168 P C -1.040 176.335 177.300 0.126 0.000 1.276 168 P CA -0.222 62.932 63.100 0.090 0.000 0.788 168 P CB 0.163 31.938 31.700 0.124 0.000 1.114 169 Y N -0.164 120.197 120.300 0.102 0.000 2.550 169 Y HA 0.065 4.616 4.550 0.001 0.000 0.343 169 Y C 1.212 177.166 175.900 0.091 0.000 1.245 169 Y CA 0.244 58.396 58.100 0.087 0.000 1.462 169 Y CB -0.483 38.010 38.460 0.055 0.000 1.340 169 Y HN 0.136 nan 8.280 nan 0.000 0.604 170 I N 0.623 121.363 120.570 0.283 0.000 2.677 170 I HA 0.356 4.527 4.170 0.001 0.000 0.305 170 I C -2.112 174.086 176.117 0.135 0.000 0.988 170 I CA -2.464 58.955 61.300 0.198 0.000 1.260 170 I CB 1.236 39.363 38.000 0.211 0.000 1.410 170 I HN 0.323 nan 8.210 nan 0.000 0.523 171 P HA -0.278 nan 4.420 nan 0.000 0.217 171 P C 1.206 178.513 177.300 0.012 0.000 1.158 171 P CA 2.245 65.375 63.100 0.050 0.000 0.887 171 P CB -0.103 31.627 31.700 0.051 0.000 0.792 172 E N -0.106 120.105 120.200 0.019 0.000 2.267 172 E HA -0.243 4.108 4.350 0.001 0.000 0.197 172 E C 1.722 178.297 176.600 -0.042 0.000 0.998 172 E CA 0.972 57.367 56.400 -0.008 0.000 0.830 172 E CB -0.919 28.780 29.700 -0.001 0.000 0.751 172 E HN 0.411 nan 8.360 nan 0.000 0.491 173 Q N -0.066 119.703 119.800 -0.051 0.000 2.435 173 Q HA 0.001 4.341 4.340 0.001 0.000 0.207 173 Q C 1.854 177.678 176.000 -0.292 0.000 0.956 173 Q CA 0.360 56.077 55.803 -0.144 0.000 0.917 173 Q CB 0.228 28.908 28.738 -0.096 0.000 0.997 173 Q HN 0.401 nan 8.270 nan 0.000 0.497 174 I N 0.377 120.816 120.570 -0.219 0.000 2.716 174 I HA -0.161 4.010 4.170 0.001 0.000 0.259 174 I C 2.035 178.067 176.117 -0.141 0.000 1.172 174 I CA 0.565 61.733 61.300 -0.220 0.000 1.478 174 I CB -0.778 37.150 38.000 -0.121 0.000 1.104 174 I HN 0.170 nan 8.210 nan 0.000 0.439 175 I N 2.467 122.978 120.570 -0.098 0.000 2.091 175 I HA -0.330 3.841 4.170 0.001 0.000 0.240 175 I C 2.059 178.135 176.117 -0.070 0.000 1.046 175 I CA 2.243 63.503 61.300 -0.068 0.000 1.306 175 I CB -1.727 36.243 38.000 -0.050 0.000 1.018 175 I HN 0.351 nan 8.210 nan 0.000 0.404 176 D N 0.247 120.598 120.400 -0.081 0.000 2.363 176 D HA -0.120 4.521 4.640 0.001 0.000 0.226 176 D C 1.606 177.860 176.300 -0.077 0.000 1.020 176 D CA 0.567 54.526 54.000 -0.069 0.000 0.892 176 D CB -0.188 40.574 40.800 -0.064 0.000 0.900 176 D HN 0.262 nan 8.370 nan 0.000 0.531 177 K N 0.395 120.733 120.400 -0.102 0.000 2.211 177 K HA 0.124 4.445 4.320 0.001 0.000 0.201 177 K C 2.102 178.665 176.600 -0.062 0.000 1.052 177 K CA 0.153 56.382 56.287 -0.097 0.000 0.973 177 K CB -0.031 32.381 32.500 -0.147 0.000 0.766 177 K HN 0.311 nan 8.250 nan 0.000 0.466 178 I N 1.116 121.652 120.570 -0.057 0.000 2.118 178 I HA -0.252 3.919 4.170 0.001 0.000 0.241 178 I C 2.334 178.434 176.117 -0.028 0.000 1.070 178 I CA 1.829 63.107 61.300 -0.037 0.000 1.327 178 I CB -0.704 37.276 38.000 -0.033 0.000 1.034 178 I HN 0.219 nan 8.210 nan 0.000 0.405 179 G N 0.229 109.012 108.800 -0.029 0.000 2.598 179 G HA2 -0.123 3.838 3.960 0.001 0.000 0.215 179 G HA3 -0.123 3.838 3.960 0.001 0.000 0.215 179 G C 1.571 176.459 174.900 -0.021 0.000 1.131 179 G CA 0.164 45.251 45.100 -0.022 0.000 0.785 179 G HN 0.166 nan 8.290 nan 0.000 0.539 180 K N 0.128 120.513 120.400 -0.026 0.000 2.418 180 K HA 0.186 4.506 4.320 0.001 0.000 0.195 180 K C 1.734 178.324 176.600 -0.016 0.000 1.035 180 K CA 0.793 57.066 56.287 -0.022 0.000 1.003 180 K CB 0.612 33.095 32.500 -0.028 0.000 0.793 180 K HN 0.386 nan 8.250 nan 0.000 0.494 181 G N 0.068 108.859 108.800 -0.015 0.000 3.898 181 G HA2 -0.183 3.778 3.960 0.001 0.000 0.196 181 G HA3 -0.183 3.778 3.960 0.001 0.000 0.196 181 G C -0.201 174.695 174.900 -0.007 0.000 1.322 181 G CA -0.208 44.886 45.100 -0.010 0.000 0.942 181 G HN 0.287 nan 8.290 nan 0.000 0.400 182 Q N 0.120 119.916 119.800 -0.007 0.000 2.458 182 Q HA 0.719 5.059 4.340 0.001 0.000 0.282 182 Q C -1.173 174.823 176.000 -0.006 0.000 1.106 182 Q CA -0.643 55.160 55.803 -0.001 0.000 0.814 182 Q CB 2.529 31.272 28.738 0.009 0.000 1.425 182 Q HN 0.546 nan 8.270 nan 0.000 0.437 183 V N 4.230 124.146 119.914 0.002 0.000 2.284 183 V HA 0.462 4.582 4.120 0.001 0.000 0.274 183 V C -2.053 174.055 176.094 0.024 0.000 1.023 183 V CA -1.277 61.022 62.300 -0.001 0.000 0.808 183 V CB 0.664 32.486 31.823 -0.001 0.000 1.035 183 V HN 0.779 nan 8.190 nan 0.000 0.445 184 P HA 0.382 nan 4.420 nan 0.000 0.274 184 P C -2.731 174.640 177.300 0.119 0.000 1.237 184 P CA -1.451 61.715 63.100 0.110 0.000 0.793 184 P CB 0.317 32.148 31.700 0.219 0.000 0.977 185 P HA 0.160 nan 4.420 nan 0.000 0.272 185 P C -0.321 177.083 177.300 0.174 0.000 1.240 185 P CA 0.099 63.273 63.100 0.124 0.000 0.791 185 P CB 0.363 32.127 31.700 0.108 0.000 0.978 186 S N 0.385 116.167 115.700 0.137 0.000 2.607 186 S HA 0.821 5.291 4.470 0.001 0.000 0.273 186 S C -1.135 173.538 174.600 0.121 0.000 1.148 186 S CA -0.839 57.455 58.200 0.157 0.000 0.833 186 S CB 1.517 64.794 63.200 0.129 0.000 1.130 186 S HN 0.473 nan 8.310 nan 0.000 0.470 187 M N 2.529 122.204 119.600 0.126 0.000 2.371 187 M HA 0.468 4.949 4.480 0.001 0.000 0.287 187 M C -0.395 175.966 176.300 0.101 0.000 1.149 187 M CA -0.358 55.001 55.300 0.098 0.000 0.929 187 M CB 2.253 34.908 32.600 0.092 0.000 1.683 187 M HN 1.099 nan 8.290 nan 0.000 0.470 188 S N 3.009 118.759 115.700 0.083 0.000 2.558 188 S HA -0.054 4.417 4.470 0.001 0.000 0.287 188 S C 0.654 175.315 174.600 0.102 0.000 1.321 188 S CA 0.024 58.282 58.200 0.097 0.000 1.048 188 S CB 0.335 63.579 63.200 0.073 0.000 0.844 188 S HN 0.832 nan 8.310 nan 0.000 0.512 189 Y N 2.429 122.758 120.300 0.049 0.000 2.181 189 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 189 Y C 2.039 177.962 175.900 0.037 0.000 1.146 189 Y CA 2.302 60.430 58.100 0.048 0.000 1.164 189 Y CB -0.597 37.889 38.460 0.043 0.000 0.982 189 Y HN 0.834 nan 8.280 nan 0.000 0.515 190 E N -0.025 120.165 120.200 -0.017 0.000 2.085 190 E HA -0.262 4.088 4.350 0.001 0.000 0.194 190 E C 2.333 178.856 176.600 -0.128 0.000 0.994 190 E CA 1.879 58.232 56.400 -0.078 0.000 0.801 190 E CB -0.457 29.264 29.700 0.034 0.000 0.743 190 E HN 0.647 nan 8.360 nan 0.000 0.453 191 M N -0.271 119.285 119.600 -0.074 0.000 2.200 191 M HA -0.043 4.437 4.480 0.001 0.000 0.265 191 M C 2.045 178.291 176.300 -0.091 0.000 1.066 191 M CA 1.543 56.810 55.300 -0.055 0.000 1.127 191 M CB 0.053 32.649 32.600 -0.006 0.000 1.379 191 M HN 0.176 nan 8.290 nan 0.000 0.420 192 A N 0.537 123.277 122.820 -0.133 0.000 1.902 192 A HA -0.165 4.156 4.320 0.001 0.000 0.217 192 A C 1.983 179.441 177.584 -0.210 0.000 1.181 192 A CA 1.574 53.529 52.037 -0.137 0.000 0.623 192 A CB -1.002 17.929 19.000 -0.115 0.000 0.818 192 A HN 0.579 nan 8.150 nan 0.000 0.443 193 L N -0.045 120.948 121.223 -0.383 0.000 2.017 193 L HA -0.139 4.202 4.340 0.001 0.000 0.208 193 L C 2.262 179.026 176.870 -0.176 0.000 1.073 193 L CA 2.830 57.466 54.840 -0.340 0.000 0.745 193 L CB -0.676 41.088 42.059 -0.492 0.000 0.894 193 L HN 0.477 nan 8.230 nan 0.000 0.432 194 E N -0.139 119.975 120.200 -0.143 0.000 2.110 194 E HA -0.171 4.180 4.350 0.001 0.000 0.193 194 E C 2.083 178.644 176.600 -0.067 0.000 0.988 194 E CA 1.448 57.798 56.400 -0.082 0.000 0.804 194 E CB -0.363 29.303 29.700 -0.057 0.000 0.745 194 E HN 0.561 nan 8.360 nan 0.000 0.458 195 A N 0.013 122.792 122.820 -0.068 0.000 1.908 195 A HA -0.162 4.159 4.320 0.001 0.000 0.218 195 A C 2.486 180.033 177.584 -0.062 0.000 1.181 195 A CA 1.773 53.780 52.037 -0.049 0.000 0.627 195 A CB -0.808 18.169 19.000 -0.037 0.000 0.818 195 A HN 0.207 nan 8.150 nan 0.000 0.445 196 V N 0.077 119.942 119.914 -0.081 0.000 2.427 196 V HA -0.255 3.866 4.120 0.001 0.000 0.248 196 V C 2.420 178.467 176.094 -0.078 0.000 1.051 196 V CA 2.270 64.516 62.300 -0.089 0.000 1.048 196 V CB -0.683 31.079 31.823 -0.103 0.000 0.666 196 V HN 0.536 nan 8.190 nan 0.000 0.456 197 K N -0.188 120.169 120.400 -0.072 0.000 2.057 197 K HA -0.134 4.186 4.320 0.001 0.000 0.207 197 K C 2.099 178.668 176.600 -0.050 0.000 1.049 197 K CA 1.408 57.660 56.287 -0.058 0.000 0.931 197 K CB -0.419 32.050 32.500 -0.052 0.000 0.714 197 K HN 0.329 nan 8.250 nan 0.000 0.440 198 V N 1.453 121.339 119.914 -0.047 0.000 2.343 198 V HA -0.272 3.849 4.120 0.001 0.000 0.247 198 V C 2.374 178.441 176.094 -0.044 0.000 1.051 198 V CA 2.051 64.328 62.300 -0.039 0.000 1.036 198 V CB -0.702 31.102 31.823 -0.032 0.000 0.654 198 V HN 0.369 nan 8.190 nan 0.000 0.451 199 A N -0.076 122.713 122.820 -0.053 0.000 1.908 199 A HA -0.197 4.124 4.320 0.001 0.000 0.218 199 A C 2.176 179.726 177.584 -0.057 0.000 1.181 199 A CA 2.037 54.040 52.037 -0.057 0.000 0.627 199 A CB -0.553 18.405 19.000 -0.070 0.000 0.818 199 A HN 0.523 nan 8.150 nan 0.000 0.445 200 I N -0.482 120.052 120.570 -0.060 0.000 2.179 200 I HA -0.275 3.896 4.170 0.001 0.000 0.242 200 I C 2.516 178.608 176.117 -0.042 0.000 1.088 200 I CA 1.729 62.996 61.300 -0.055 0.000 1.357 200 I CB -0.546 37.420 38.000 -0.056 0.000 1.051 200 I HN 0.433 nan 8.210 nan 0.000 0.409 201 E N 0.417 120.595 120.200 -0.038 0.000 2.058 201 E HA -0.195 4.155 4.350 0.001 0.000 0.194 201 E C 2.303 178.886 176.600 -0.028 0.000 0.997 201 E CA 1.517 57.898 56.400 -0.031 0.000 0.801 201 E CB -0.163 29.520 29.700 -0.028 0.000 0.746 201 E HN 0.293 nan 8.360 nan 0.000 0.450 202 V N 1.343 121.239 119.914 -0.031 0.000 2.343 202 V HA -0.263 3.857 4.120 0.001 0.000 0.247 202 V C 2.300 178.377 176.094 -0.028 0.000 1.051 202 V CA 1.766 64.049 62.300 -0.029 0.000 1.036 202 V CB -0.734 31.068 31.823 -0.034 0.000 0.654 202 V HN 0.327 nan 8.190 nan 0.000 0.451 203 A N -0.093 122.708 122.820 -0.032 0.000 1.877 203 A HA -0.156 4.165 4.320 0.001 0.000 0.216 203 A C 2.232 179.802 177.584 -0.023 0.000 1.186 203 A CA 1.806 53.825 52.037 -0.030 0.000 0.620 203 A CB -0.575 18.402 19.000 -0.038 0.000 0.822 203 A HN 0.477 nan 8.150 nan 0.000 0.443 204 L N -0.638 120.571 121.223 -0.024 0.000 2.012 204 L HA -0.251 4.089 4.340 0.001 0.000 0.210 204 L C 2.619 179.480 176.870 -0.015 0.000 1.073 204 L CA 1.923 56.752 54.840 -0.018 0.000 0.748 204 L CB -0.651 41.398 42.059 -0.018 0.000 0.891 204 L HN 0.482 nan 8.230 nan 0.000 0.431 205 E N -0.480 119.710 120.200 -0.017 0.000 2.204 205 E HA -0.269 4.082 4.350 0.001 0.000 0.195 205 E C 2.006 178.599 176.600 -0.013 0.000 0.990 205 E CA 1.024 57.416 56.400 -0.014 0.000 0.821 205 E CB 0.021 29.712 29.700 -0.015 0.000 0.750 205 E HN 0.338 nan 8.360 nan 0.000 0.477 206 E N 0.865 121.057 120.200 -0.014 0.000 2.106 206 E HA -0.074 4.277 4.350 0.001 0.000 0.192 206 E C 0.776 177.370 176.600 -0.009 0.000 0.984 206 E CA 0.543 56.936 56.400 -0.013 0.000 0.806 206 E CB 0.050 29.742 29.700 -0.014 0.000 0.750 206 E HN 0.153 nan 8.360 nan 0.000 0.458 207 L N 2.160 123.377 121.223 -0.009 0.000 2.697 207 L HA 0.109 4.449 4.340 0.001 0.000 0.239 207 L C -0.087 176.779 176.870 -0.006 0.000 1.430 207 L CA -0.277 54.559 54.840 -0.007 0.000 1.193 207 L CB -1.081 40.974 42.059 -0.006 0.000 1.516 207 L HN 0.226 nan 8.230 nan 0.000 0.439 208 L N 0.000 121.219 121.223 -0.006 0.000 2.949 208 L HA 0.000 4.341 4.340 0.001 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502