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 1yc2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEDEIRKAAE ILAKSKHAVV FTGAGISAES GIPTFRGEDG LWRKYDPEEV DATA SEQUENCE ASISGFKRNP RAFWEFSMEM KDKLFAEPNP AHYAIAELER MGIVKAVITQ DATA SEQUENCE NIDMLHQRAG SRRVLELHGS MDKLDCLDCH ETYDWSEFVE DFNKGEIPRC DATA SEQUENCE RKCGSYYVKP RVVLFGEPLP QRTLFEAIEE AKHCDAFMVV GSSLVVYPAA DATA SEQUENCE ELPYIAKKAG AKMIIVNAEP TMADPIFDVK IIGKAGEVLP KIVEEVKRLR DATA SEQUENCE SE 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 E N 1.477 121.672 120.200 -0.009 0.000 2.035 2 E HA -0.298 4.058 4.350 0.010 0.000 0.204 2 E C 1.398 177.995 176.600 -0.005 0.000 1.025 2 E CA 2.607 59.003 56.400 -0.007 0.000 0.835 2 E CB 0.144 29.840 29.700 -0.006 0.000 0.764 2 E HN 0.578 nan 8.360 nan 0.000 0.457 3 D N -0.484 119.914 120.400 -0.004 0.000 2.144 3 D HA -0.172 4.474 4.640 0.010 0.000 0.199 3 D C 1.689 177.989 176.300 -0.001 0.000 0.984 3 D CA 1.590 55.589 54.000 -0.001 0.000 0.834 3 D CB 0.038 40.838 40.800 -0.000 0.000 0.955 3 D HN 0.246 nan 8.370 nan 0.000 0.465 4 E N -0.167 120.032 120.200 -0.002 0.000 2.152 4 E HA -0.015 4.341 4.350 0.010 0.000 0.192 4 E C 2.178 178.776 176.600 -0.003 0.000 0.983 4 E CA 0.470 56.869 56.400 -0.002 0.000 0.818 4 E CB -0.119 29.577 29.700 -0.006 0.000 0.758 4 E HN 0.416 nan 8.360 nan 0.000 0.467 5 I N 0.623 121.189 120.570 -0.007 0.000 2.394 5 I HA -0.240 3.936 4.170 0.010 0.000 0.251 5 I C 2.440 178.554 176.117 -0.004 0.000 1.136 5 I CA 0.750 62.045 61.300 -0.008 0.000 1.425 5 I CB -0.073 37.920 38.000 -0.011 0.000 1.079 5 I HN 0.033 nan 8.210 nan 0.000 0.425 6 R N 1.747 122.245 120.500 -0.002 0.000 2.088 6 R HA -0.175 4.171 4.340 0.010 0.000 0.232 6 R C 2.189 178.491 176.300 0.003 0.000 1.136 6 R CA 1.762 57.862 56.100 0.000 0.000 0.926 6 R CB -0.188 30.112 30.300 0.001 0.000 0.837 6 R HN 0.165 nan 8.270 nan 0.000 0.429 7 K N -0.281 120.123 120.400 0.006 0.000 2.209 7 K HA -0.091 4.235 4.320 0.010 0.000 0.204 7 K C 2.012 178.620 176.600 0.013 0.000 1.048 7 K CA 1.212 57.505 56.287 0.010 0.000 0.940 7 K CB -0.127 32.381 32.500 0.013 0.000 0.729 7 K HN 0.300 nan 8.250 nan 0.000 0.451 8 A N 1.608 124.434 122.820 0.010 0.000 1.898 8 A HA -0.046 4.281 4.320 0.010 0.000 0.216 8 A C 2.388 179.977 177.584 0.008 0.000 1.181 8 A CA 1.624 53.668 52.037 0.011 0.000 0.620 8 A CB -0.531 18.470 19.000 0.002 0.000 0.819 8 A HN 0.306 nan 8.150 nan 0.000 0.442 9 A N -0.775 122.047 122.820 0.003 0.000 1.969 9 A HA 0.149 4.476 4.320 0.010 0.000 0.218 9 A C 2.105 179.692 177.584 0.005 0.000 1.169 9 A CA 2.061 54.099 52.037 0.002 0.000 0.635 9 A CB -0.895 18.105 19.000 -0.001 0.000 0.810 9 A HN 0.703 nan 8.150 nan 0.000 0.445 10 E N 0.183 120.386 120.200 0.006 0.000 2.072 10 E HA -0.097 4.259 4.350 0.010 0.000 0.191 10 E C 1.836 178.442 176.600 0.010 0.000 0.985 10 E CA 1.336 57.740 56.400 0.007 0.000 0.801 10 E CB -0.749 28.955 29.700 0.008 0.000 0.750 10 E HN 0.690 nan 8.360 nan 0.000 0.452 11 I N 0.006 120.585 120.570 0.014 0.000 2.252 11 I HA -0.177 4.000 4.170 0.010 0.000 0.245 11 I C 2.700 178.827 176.117 0.017 0.000 1.102 11 I CA 1.036 62.348 61.300 0.019 0.000 1.385 11 I CB -0.055 37.963 38.000 0.029 0.000 1.064 11 I HN 0.238 nan 8.210 nan 0.000 0.414 12 L N 0.250 121.481 121.223 0.013 0.000 2.141 12 L HA -0.143 4.204 4.340 0.010 0.000 0.209 12 L C 2.810 179.683 176.870 0.006 0.000 1.094 12 L CA 1.029 55.874 54.840 0.008 0.000 0.763 12 L CB -0.698 41.361 42.059 0.001 0.000 0.908 12 L HN 0.222 nan 8.230 nan 0.000 0.437 13 A N 1.125 123.948 122.820 0.006 0.000 1.978 13 A HA -0.195 4.132 4.320 0.010 0.000 0.220 13 A C 1.781 179.369 177.584 0.006 0.000 1.170 13 A CA 1.639 53.679 52.037 0.005 0.000 0.636 13 A CB -0.362 18.641 19.000 0.004 0.000 0.810 13 A HN 0.542 nan 8.150 nan 0.000 0.448 14 K N -0.353 120.052 120.400 0.008 0.000 2.814 14 K HA 0.423 4.750 4.320 0.010 0.000 0.213 14 K C -0.665 175.943 176.600 0.012 0.000 1.113 14 K CA -0.096 56.196 56.287 0.009 0.000 1.145 14 K CB 0.421 32.925 32.500 0.008 0.000 0.948 14 K HN 0.111 nan 8.250 nan 0.000 0.464 15 S N 1.583 117.292 115.700 0.014 0.000 2.503 15 S HA 0.249 4.725 4.470 0.010 0.000 0.301 15 S C 0.146 174.761 174.600 0.024 0.000 1.087 15 S CA -0.966 57.247 58.200 0.022 0.000 1.042 15 S CB 1.609 64.823 63.200 0.024 0.000 1.043 15 S HN 0.515 nan 8.310 nan 0.000 0.489 16 K N 0.336 120.759 120.400 0.039 0.000 2.438 16 K HA 0.289 4.615 4.320 0.010 0.000 0.206 16 K C -0.098 176.568 176.600 0.110 0.000 1.081 16 K CA -0.048 56.270 56.287 0.052 0.000 1.053 16 K CB 0.264 32.787 32.500 0.039 0.000 0.908 16 K HN 0.569 nan 8.250 nan 0.000 0.556 17 H N 1.058 120.108 119.070 -0.033 0.000 2.823 17 H HA 0.417 4.979 4.556 0.011 0.000 0.222 17 H C -1.214 174.114 175.328 -0.001 0.000 1.414 17 H CA -0.533 55.490 56.048 -0.041 0.000 1.289 17 H CB 0.685 30.378 29.762 -0.115 0.000 1.970 17 H HN 0.373 nan 8.280 nan 0.000 0.517 18 A N 0.946 123.737 122.820 -0.048 0.000 2.388 18 A HA 0.548 4.874 4.320 0.010 0.000 0.257 18 A C -0.410 177.125 177.584 -0.082 0.000 1.095 18 A CA -0.258 51.761 52.037 -0.030 0.000 0.791 18 A CB 0.515 19.498 19.000 -0.029 0.000 1.029 18 A HN 0.270 nan 8.150 nan 0.000 0.489 19 V N 2.856 122.745 119.914 -0.042 0.000 2.604 19 V HA 0.477 4.603 4.120 0.010 0.000 0.305 19 V C -0.388 175.553 176.094 -0.255 0.000 1.043 19 V CA -0.463 61.781 62.300 -0.094 0.000 0.888 19 V CB 1.801 33.659 31.823 0.058 0.000 0.995 19 V HN 0.674 nan 8.190 nan 0.000 0.429 20 V N 4.688 124.446 119.914 -0.260 0.000 2.495 20 V HA 0.514 4.641 4.120 0.010 0.000 0.298 20 V C -0.837 175.081 176.094 -0.293 0.000 1.031 20 V CA -0.616 61.502 62.300 -0.303 0.000 0.871 20 V CB 1.730 33.424 31.823 -0.215 0.000 0.988 20 V HN 0.711 nan 8.190 nan 0.000 0.432 21 F N 4.197 123.862 119.950 -0.475 0.000 2.467 21 F HA 0.745 5.279 4.527 0.011 0.000 0.336 21 F C 0.231 175.908 175.800 -0.206 0.000 1.123 21 F CA -0.092 57.713 58.000 -0.325 0.000 0.964 21 F CB 1.826 40.643 39.000 -0.305 0.000 1.136 21 F HN 0.617 nan 8.300 nan 0.000 0.447 22 T N 2.248 116.352 114.554 -0.750 0.000 2.893 22 T HA 0.882 5.238 4.350 0.010 0.000 0.291 22 T C -0.298 174.090 174.700 -0.521 0.000 1.028 22 T CA -0.527 61.311 62.100 -0.437 0.000 0.995 22 T CB 1.552 70.335 68.868 -0.141 0.000 1.051 22 T HN 0.863 nan 8.240 nan 0.000 0.470 23 G N -0.053 108.590 108.800 -0.261 0.000 3.175 23 G HA2 0.629 4.595 3.960 0.010 0.000 0.255 23 G HA3 0.629 4.595 3.960 0.010 0.000 0.255 23 G C 1.079 175.893 174.900 -0.143 0.000 1.352 23 G CA -0.451 44.536 45.100 -0.188 0.000 1.037 23 G HN 1.085 nan 8.290 nan 0.000 0.556 24 A N -0.828 121.914 122.820 -0.130 0.000 2.042 24 A HA 0.011 4.337 4.320 0.010 0.000 0.222 24 A C 2.535 180.052 177.584 -0.112 0.000 1.167 24 A CA 2.642 54.595 52.037 -0.141 0.000 0.649 24 A CB -1.112 17.781 19.000 -0.178 0.000 0.809 24 A HN 1.282 nan 8.150 nan 0.000 0.457 25 G N -0.217 108.527 108.800 -0.093 0.000 2.469 25 G HA2 -0.262 3.704 3.960 0.010 0.000 0.219 25 G HA3 -0.262 3.704 3.960 0.010 0.000 0.219 25 G C 1.494 176.325 174.900 -0.115 0.000 1.150 25 G CA 1.050 46.097 45.100 -0.088 0.000 0.763 25 G HN 0.574 nan 8.290 nan 0.000 0.561 26 I N 0.470 120.950 120.570 -0.151 0.000 3.001 26 I HA 0.001 4.177 4.170 0.010 0.000 0.268 26 I C 1.574 177.554 176.117 -0.228 0.000 1.267 26 I CA 0.625 61.784 61.300 -0.234 0.000 1.472 26 I CB 0.235 38.041 38.000 -0.322 0.000 1.089 26 I HN 0.066 nan 8.210 nan 0.000 0.468 27 S N 0.147 115.781 115.700 -0.110 0.000 2.539 27 S HA 0.308 4.785 4.470 0.010 0.000 0.221 27 S C 1.755 176.322 174.600 -0.056 0.000 0.987 27 S CA 0.406 58.597 58.200 -0.015 0.000 0.929 27 S CB 0.615 63.799 63.200 -0.028 0.000 0.832 27 S HN 0.520 nan 8.310 nan 0.000 0.492 28 A N 2.216 124.987 122.820 -0.082 0.000 1.898 28 A HA -0.074 4.252 4.320 0.010 0.000 0.216 28 A C 1.660 179.191 177.584 -0.088 0.000 1.181 28 A CA 1.096 53.076 52.037 -0.096 0.000 0.620 28 A CB -0.357 18.587 19.000 -0.094 0.000 0.819 28 A HN 0.496 nan 8.150 nan 0.000 0.442 29 E N 0.142 120.303 120.200 -0.065 0.000 2.526 29 E HA 0.042 4.398 4.350 0.010 0.000 0.198 29 E C 0.962 177.547 176.600 -0.026 0.000 1.091 29 E CA 0.402 56.773 56.400 -0.048 0.000 0.880 29 E CB 0.009 29.686 29.700 -0.037 0.000 0.873 29 E HN 0.489 nan 8.360 nan 0.000 0.527 30 S N -1.041 114.642 115.700 -0.029 0.000 2.523 30 S HA 0.201 4.678 4.470 0.010 0.000 0.217 30 S C 1.257 175.822 174.600 -0.058 0.000 0.996 30 S CA 0.381 58.565 58.200 -0.027 0.000 0.921 30 S CB 1.207 64.390 63.200 -0.029 0.000 0.829 30 S HN 0.484 nan 8.310 nan 0.000 0.495 31 G N 1.610 110.357 108.800 -0.087 0.000 2.184 31 G HA2 -0.167 3.799 3.960 0.010 0.000 0.206 31 G HA3 -0.167 3.799 3.960 0.010 0.000 0.206 31 G C -0.015 174.792 174.900 -0.156 0.000 0.995 31 G CA -0.494 44.535 45.100 -0.120 0.000 0.651 31 G HN 0.457 nan 8.290 nan 0.000 0.511 32 I N 3.578 124.066 120.570 -0.136 0.000 2.291 32 I HA 0.300 4.476 4.170 0.010 0.000 0.290 32 I C -1.758 174.267 176.117 -0.153 0.000 1.050 32 I CA -2.179 59.036 61.300 -0.142 0.000 1.245 32 I CB 1.253 39.182 38.000 -0.119 0.000 1.405 32 I HN -0.068 nan 8.210 nan 0.000 0.478 33 P HA 0.066 nan 4.420 nan 0.000 0.271 33 P C 0.230 177.521 177.300 -0.016 0.000 1.216 33 P CA -0.094 62.908 63.100 -0.163 0.000 0.771 33 P CB 0.840 32.372 31.700 -0.280 0.000 0.864 34 T N -0.133 114.422 114.554 0.002 0.000 2.773 34 T HA 0.182 4.538 4.350 0.010 0.000 0.337 34 T C 0.872 175.773 174.700 0.335 0.000 1.086 34 T CA -0.033 62.093 62.100 0.043 0.000 0.998 34 T CB -0.050 68.830 68.868 0.020 0.000 1.281 34 T HN 0.370 nan 8.240 nan 0.000 0.525 35 F N -0.181 119.824 119.950 0.092 0.000 2.653 35 F HA 0.313 4.846 4.527 0.010 0.000 0.304 35 F C 1.400 177.270 175.800 0.118 0.000 1.092 35 F CA -1.057 57.028 58.000 0.142 0.000 1.279 35 F CB 0.433 39.547 39.000 0.190 0.000 1.044 35 F HN 0.104 nan 8.300 nan 0.000 0.564 36 R N 0.249 120.906 120.500 0.261 0.000 2.758 36 R HA 0.499 4.846 4.340 0.010 0.000 0.265 36 R C 0.823 177.198 176.300 0.124 0.000 1.016 36 R CA 0.222 56.423 56.100 0.169 0.000 1.040 36 R CB 0.564 30.939 30.300 0.126 0.000 1.152 36 R HN 0.265 nan 8.270 nan 0.000 0.503 37 G N 0.570 109.430 108.800 0.099 0.000 2.661 37 G HA2 -0.520 3.447 3.960 0.010 0.000 0.327 37 G HA3 -0.520 3.447 3.960 0.010 0.000 0.327 37 G C 1.135 176.089 174.900 0.089 0.000 1.320 37 G CA 1.675 46.822 45.100 0.078 0.000 0.997 37 G HN 0.715 nan 8.290 nan 0.000 0.543 38 E N -0.621 119.624 120.200 0.075 0.000 2.085 38 E HA -0.181 4.175 4.350 0.010 0.000 0.194 38 E C 2.198 178.883 176.600 0.142 0.000 0.994 38 E CA 2.274 58.730 56.400 0.093 0.000 0.801 38 E CB -0.816 28.920 29.700 0.060 0.000 0.743 38 E HN 0.677 nan 8.360 nan 0.000 0.453 39 D N -0.057 120.406 120.400 0.105 0.000 2.144 39 D HA -0.062 4.585 4.640 0.010 0.000 0.199 39 D C 2.202 178.651 176.300 0.249 0.000 0.984 39 D CA 1.410 55.492 54.000 0.137 0.000 0.834 39 D CB -0.781 40.052 40.800 0.055 0.000 0.955 39 D HN 0.475 nan 8.370 nan 0.000 0.465 40 G N 0.370 109.293 108.800 0.205 0.000 2.422 40 G HA2 -0.170 3.796 3.960 0.010 0.000 0.218 40 G HA3 -0.170 3.796 3.960 0.010 0.000 0.218 40 G C 1.589 176.585 174.900 0.161 0.000 1.140 40 G CA 0.147 45.361 45.100 0.189 0.000 0.775 40 G HN 0.180 nan 8.290 nan 0.000 0.545 41 L N -0.894 120.426 121.223 0.161 0.000 2.109 41 L HA 0.216 4.562 4.340 0.010 0.000 0.207 41 L C 2.353 179.317 176.870 0.156 0.000 1.086 41 L CA 1.079 55.997 54.840 0.129 0.000 0.760 41 L CB -0.549 41.579 42.059 0.115 0.000 0.910 41 L HN 0.444 nan 8.230 nan 0.000 0.437 42 W N 1.151 122.461 121.300 0.017 0.000 2.333 42 W HA -0.151 4.515 4.660 0.010 0.000 0.316 42 W C 1.147 177.660 176.519 -0.010 0.000 1.215 42 W CA 1.019 58.364 57.345 0.001 0.000 1.278 42 W CB -0.088 29.372 29.460 -0.001 0.000 1.154 42 W HN -0.124 nan 8.180 nan 0.000 0.486 43 R N 0.787 121.454 120.500 0.278 0.000 2.570 43 R HA 0.149 4.495 4.340 0.010 0.000 0.277 43 R C 1.610 177.893 176.300 -0.030 0.000 1.039 43 R CA 0.595 56.751 56.100 0.093 0.000 1.065 43 R CB 0.549 30.988 30.300 0.232 0.000 0.964 43 R HN 0.132 nan 8.270 nan 0.000 0.428 44 K N 4.049 124.357 120.400 -0.153 0.000 1.991 44 K HA -0.056 4.270 4.320 0.010 0.000 0.207 44 K C 0.739 177.410 176.600 0.118 0.000 1.045 44 K CA 1.235 57.456 56.287 -0.109 0.000 0.937 44 K CB -0.687 31.638 32.500 -0.291 0.000 0.720 44 K HN 0.577 nan 8.250 nan 0.000 0.438 45 Y N 0.527 120.858 120.300 0.052 0.000 2.299 45 Y HA 0.215 4.770 4.550 0.008 0.000 0.335 45 Y C 0.273 176.093 175.900 -0.133 0.000 1.287 45 Y CA -1.183 56.891 58.100 -0.042 0.000 1.424 45 Y CB 0.794 39.212 38.460 -0.069 0.000 1.326 45 Y HN 0.340 nan 8.280 nan 0.000 0.567 46 D N 3.313 123.656 120.400 -0.095 0.000 2.280 46 D HA 0.101 4.747 4.640 0.010 0.000 0.243 46 D C -1.668 174.322 176.300 -0.515 0.000 1.129 46 D CA -2.378 51.474 54.000 -0.246 0.000 0.848 46 D CB 1.593 42.266 40.800 -0.213 0.000 1.107 46 D HN 0.228 nan 8.370 nan 0.000 0.471 47 P HA -0.163 nan 4.420 nan 0.000 0.220 47 P C 0.481 177.381 177.300 -0.666 0.000 1.144 47 P CA 1.137 63.757 63.100 -0.800 0.000 0.800 47 P CB 0.453 31.767 31.700 -0.644 0.000 0.772 48 E N -0.687 119.041 120.200 -0.788 0.000 2.385 48 E HA -0.017 4.339 4.350 0.010 0.000 0.194 48 E C 2.268 178.591 176.600 -0.462 0.000 1.013 48 E CA 0.811 56.644 56.400 -0.945 0.000 0.866 48 E CB -0.030 29.168 29.700 -0.837 0.000 0.832 48 E HN 0.401 nan 8.360 nan 0.000 0.500 49 E N 0.962 120.941 120.200 -0.369 0.000 2.099 49 E HA -0.022 4.335 4.350 0.010 0.000 0.191 49 E C 2.106 178.575 176.600 -0.218 0.000 0.962 49 E CA 1.043 57.290 56.400 -0.255 0.000 0.826 49 E CB -0.543 29.011 29.700 -0.245 0.000 0.788 49 E HN 0.155 nan 8.360 nan 0.000 0.461 50 V N -3.165 116.583 119.914 -0.276 0.000 3.354 50 V HA 0.633 4.759 4.120 0.010 0.000 0.258 50 V C 2.146 178.251 176.094 0.018 0.000 1.159 50 V CA 1.024 63.222 62.300 -0.170 0.000 1.125 50 V CB 0.383 32.082 31.823 -0.206 0.000 0.774 50 V HN 0.564 nan 8.190 nan 0.000 0.464 51 A N 1.159 123.963 122.820 -0.027 0.000 2.545 51 A HA 0.604 4.930 4.320 0.010 0.000 0.277 51 A C 1.023 178.783 177.584 0.293 0.000 1.301 51 A CA 0.433 52.635 52.037 0.276 0.000 0.935 51 A CB -0.540 18.656 19.000 0.327 0.000 1.093 51 A HN 0.759 nan 8.150 nan 0.000 0.519 52 S N -1.105 114.687 115.700 0.153 0.000 2.687 52 S HA 0.475 4.952 4.470 0.010 0.000 0.283 52 S C 0.938 175.586 174.600 0.080 0.000 1.170 52 S CA -0.368 57.925 58.200 0.154 0.000 1.008 52 S CB 0.820 64.066 63.200 0.076 0.000 1.026 52 S HN 0.310 nan 8.310 nan 0.000 0.541 53 I N 1.856 122.462 120.570 0.060 0.000 2.454 53 I HA -0.093 4.083 4.170 0.010 0.000 0.254 53 I C 2.171 178.349 176.117 0.101 0.000 1.156 53 I CA 1.500 62.828 61.300 0.046 0.000 1.433 53 I CB -0.871 37.148 38.000 0.031 0.000 1.082 53 I HN 0.780 nan 8.210 nan 0.000 0.432 54 S N 0.491 116.233 115.700 0.070 0.000 2.345 54 S HA -0.071 4.406 4.470 0.010 0.000 0.220 54 S C 2.071 176.693 174.600 0.037 0.000 1.031 54 S CA 1.185 59.417 58.200 0.052 0.000 0.996 54 S CB -1.192 62.022 63.200 0.023 0.000 0.882 54 S HN 0.646 nan 8.310 nan 0.000 0.445 55 G N 1.329 110.140 108.800 0.019 0.000 2.480 55 G HA2 -0.263 3.703 3.960 0.010 0.000 0.216 55 G HA3 -0.263 3.703 3.960 0.010 0.000 0.216 55 G C 1.244 176.139 174.900 -0.008 0.000 1.200 55 G CA 1.001 46.093 45.100 -0.013 0.000 0.782 55 G HN 0.444 nan 8.290 nan 0.000 0.554 56 F N 1.824 121.695 119.950 -0.130 0.000 2.085 56 F HA -0.204 4.330 4.527 0.011 0.000 0.299 56 F C 2.693 178.393 175.800 -0.167 0.000 1.096 56 F CA 2.395 60.257 58.000 -0.231 0.000 1.227 56 F CB -0.169 38.578 39.000 -0.422 0.000 0.983 56 F HN 0.096 nan 8.300 nan 0.000 0.482 57 K N -0.023 120.337 120.400 -0.068 0.000 2.001 57 K HA -0.197 4.129 4.320 0.010 0.000 0.208 57 K C 2.141 178.681 176.600 -0.100 0.000 1.048 57 K CA 1.903 58.178 56.287 -0.020 0.000 0.932 57 K CB -0.351 32.282 32.500 0.222 0.000 0.715 57 K HN 0.404 nan 8.250 nan 0.000 0.437 58 R N 0.656 121.121 120.500 -0.059 0.000 2.189 58 R HA -0.046 4.300 4.340 0.010 0.000 0.223 58 R C 0.425 176.643 176.300 -0.136 0.000 1.092 58 R CA 1.420 57.481 56.100 -0.064 0.000 0.989 58 R CB -0.300 29.973 30.300 -0.045 0.000 0.876 58 R HN 0.131 nan 8.270 nan 0.000 0.457 59 N N 0.142 118.720 118.700 -0.203 0.000 2.824 59 N HA 0.128 4.875 4.740 0.010 0.000 0.224 59 N C -2.286 173.098 175.510 -0.209 0.000 1.418 59 N CA -1.183 51.750 53.050 -0.194 0.000 0.743 59 N CB 1.425 39.833 38.487 -0.132 0.000 1.395 59 N HN -0.100 nan 8.380 nan 0.000 0.548 60 P HA -0.210 nan 4.420 nan 0.000 0.216 60 P C 1.229 178.613 177.300 0.140 0.000 1.150 60 P CA 0.932 63.827 63.100 -0.342 0.000 0.837 60 P CB 0.340 31.685 31.700 -0.592 0.000 0.786 61 R N 0.075 120.617 120.500 0.071 0.000 2.096 61 R HA -0.089 4.257 4.340 0.010 0.000 0.235 61 R C 2.366 178.817 176.300 0.253 0.000 1.127 61 R CA 1.563 57.767 56.100 0.173 0.000 0.968 61 R CB -0.715 29.602 30.300 0.028 0.000 0.861 61 R HN 0.087 nan 8.270 nan 0.000 0.440 62 A N 0.461 123.397 122.820 0.192 0.000 1.877 62 A HA -0.197 4.130 4.320 0.010 0.000 0.216 62 A C 1.932 179.746 177.584 0.384 0.000 1.186 62 A CA 1.293 53.508 52.037 0.297 0.000 0.620 62 A CB -0.804 18.219 19.000 0.038 0.000 0.822 62 A HN 0.508 nan 8.150 nan 0.000 0.443 63 F N -0.578 119.459 119.950 0.144 0.000 2.043 63 F HA -0.240 4.290 4.527 0.006 0.000 0.297 63 F C 2.042 177.959 175.800 0.196 0.000 1.121 63 F CA 1.970 60.044 58.000 0.123 0.000 1.199 63 F CB -0.758 38.252 39.000 0.016 0.000 0.968 63 F HN 0.393 nan 8.300 nan 0.000 0.478 64 W N 0.568 121.976 121.300 0.180 0.000 2.342 64 W HA -0.103 4.571 4.660 0.023 0.000 0.297 64 W C 2.814 179.367 176.519 0.057 0.000 1.213 64 W CA 1.848 59.243 57.345 0.084 0.000 1.251 64 W CB -1.069 28.564 29.460 0.288 0.000 1.136 64 W HN 0.219 nan 8.180 nan 0.000 0.526 65 E N 0.203 120.596 120.200 0.322 0.000 2.106 65 E HA -0.224 4.132 4.350 0.010 0.000 0.192 65 E C 1.504 178.156 176.600 0.087 0.000 0.984 65 E CA 1.392 57.900 56.400 0.180 0.000 0.806 65 E CB -1.176 28.616 29.700 0.155 0.000 0.750 65 E HN 0.461 nan 8.360 nan 0.000 0.458 66 F N 1.264 121.206 119.950 -0.015 0.000 2.163 66 F HA -0.021 4.511 4.527 0.008 0.000 0.297 66 F C 2.551 178.311 175.800 -0.067 0.000 1.094 66 F CA 1.847 59.814 58.000 -0.055 0.000 1.290 66 F CB -0.001 39.038 39.000 0.064 0.000 1.017 66 F HN 0.150 nan 8.300 nan 0.000 0.483 67 S N 0.197 115.815 115.700 -0.137 0.000 2.423 67 S HA -0.078 4.399 4.470 0.010 0.000 0.231 67 S C 1.655 176.161 174.600 -0.156 0.000 1.014 67 S CA 1.090 59.138 58.200 -0.253 0.000 0.965 67 S CB -0.149 62.739 63.200 -0.521 0.000 0.785 67 S HN 0.312 nan 8.310 nan 0.000 0.495 68 M N 1.437 120.998 119.600 -0.064 0.000 2.428 68 M HA 0.165 4.651 4.480 0.010 0.000 0.239 68 M C 0.339 176.581 176.300 -0.095 0.000 1.121 68 M CA 0.164 55.425 55.300 -0.065 0.000 1.019 68 M CB -0.802 31.791 32.600 -0.012 0.000 1.485 68 M HN 0.396 nan 8.290 nan 0.000 0.484 69 E N 1.368 121.510 120.200 -0.096 0.000 2.376 69 E HA 0.368 4.724 4.350 0.010 0.000 0.266 69 E C -0.540 176.078 176.600 0.029 0.000 1.009 69 E CA 0.362 56.752 56.400 -0.016 0.000 0.902 69 E CB 0.954 30.645 29.700 -0.014 0.000 0.972 69 E HN 0.267 nan 8.360 nan 0.000 0.439 70 M N 1.875 121.519 119.600 0.073 0.000 2.744 70 M HA 0.347 4.833 4.480 0.010 0.000 0.283 70 M C -0.636 175.675 176.300 0.018 0.000 1.275 70 M CA -1.030 54.262 55.300 -0.013 0.000 0.796 70 M CB 2.585 35.146 32.600 -0.066 0.000 1.739 70 M HN 0.294 nan 8.290 nan 0.000 0.454 71 K N 1.795 122.110 120.400 -0.142 0.000 2.266 71 K HA 0.182 4.508 4.320 0.010 0.000 0.274 71 K C -1.165 175.410 176.600 -0.042 0.000 1.090 71 K CA -0.112 56.091 56.287 -0.140 0.000 0.925 71 K CB 0.235 32.544 32.500 -0.318 0.000 1.225 71 K HN 0.598 nan 8.250 nan 0.000 0.458 72 D N 2.229 122.646 120.400 0.029 0.000 2.837 72 D HA -0.187 4.460 4.640 0.010 0.000 0.230 72 D C -0.614 175.697 176.300 0.019 0.000 1.152 72 D CA 1.397 55.413 54.000 0.028 0.000 0.736 72 D CB -0.494 40.316 40.800 0.016 0.000 1.084 72 D HN 0.562 nan 8.370 nan 0.000 0.429 73 K N -0.815 119.593 120.400 0.014 0.000 2.568 73 K HA 0.398 4.724 4.320 0.010 0.000 0.273 73 K C 0.763 177.359 176.600 -0.006 0.000 0.951 73 K CA -0.836 55.463 56.287 0.020 0.000 0.854 73 K CB 1.761 34.270 32.500 0.015 0.000 1.424 73 K HN -0.189 nan 8.250 nan 0.000 0.427 74 L N 0.615 121.847 121.223 0.014 0.000 2.357 74 L HA 0.281 4.627 4.340 0.010 0.000 0.211 74 L C -0.157 176.470 176.870 -0.404 0.000 1.075 74 L CA 0.831 55.581 54.840 -0.151 0.000 0.830 74 L CB 0.272 42.303 42.059 -0.047 0.000 0.996 74 L HN 0.431 nan 8.230 nan 0.000 0.467 75 F N -0.537 119.416 119.950 0.006 0.000 2.563 75 F HA 0.616 5.146 4.527 0.006 0.000 0.316 75 F C 0.365 176.149 175.800 -0.026 0.000 1.076 75 F CA -0.989 57.011 58.000 0.000 0.000 0.921 75 F CB 1.309 40.326 39.000 0.028 0.000 1.209 75 F HN -0.265 nan 8.300 nan 0.000 0.462 76 A N 1.728 124.616 122.820 0.112 0.000 2.286 76 A HA 0.764 5.090 4.320 0.010 0.000 0.286 76 A C -0.727 176.852 177.584 -0.008 0.000 1.097 76 A CA -0.435 51.607 52.037 0.009 0.000 0.821 76 A CB 0.566 19.524 19.000 -0.069 0.000 1.076 76 A HN 0.814 nan 8.150 nan 0.000 0.490 77 E N 0.872 121.042 120.200 -0.050 0.000 2.314 77 E HA 0.401 4.758 4.350 0.010 0.000 0.272 77 E C -2.824 173.683 176.600 -0.155 0.000 0.884 77 E CA -1.994 54.366 56.400 -0.067 0.000 0.753 77 E CB 1.834 31.541 29.700 0.011 0.000 1.213 77 E HN 0.373 nan 8.360 nan 0.000 0.432 78 P HA -0.046 nan 4.420 nan 0.000 0.266 78 P C -0.979 176.287 177.300 -0.057 0.000 1.195 78 P CA 0.070 62.843 63.100 -0.545 0.000 0.768 78 P CB 0.393 31.567 31.700 -0.876 0.000 0.838 79 N N 3.654 122.469 118.700 0.192 0.000 2.530 79 N HA 0.359 5.105 4.740 0.010 0.000 0.283 79 N C -1.928 173.790 175.510 0.346 0.000 1.238 79 N CA -1.939 51.265 53.050 0.256 0.000 0.971 79 N CB -0.476 38.101 38.487 0.150 0.000 1.195 79 N HN 0.127 nan 8.380 nan 0.000 0.583 80 P HA -0.208 nan 4.420 nan 0.000 0.222 80 P C 0.713 178.098 177.300 0.140 0.000 1.142 80 P CA 1.459 64.699 63.100 0.233 0.000 0.788 80 P CB -0.137 31.617 31.700 0.090 0.000 0.767 81 A N -0.191 122.644 122.820 0.024 0.000 1.897 81 A HA -0.181 4.145 4.320 0.010 0.000 0.215 81 A C 1.997 179.490 177.584 -0.152 0.000 1.181 81 A CA 1.406 53.376 52.037 -0.111 0.000 0.620 81 A CB -1.612 17.242 19.000 -0.244 0.000 0.821 81 A HN 0.217 nan 8.150 nan 0.000 0.443 82 H N -1.863 117.126 119.070 -0.135 0.000 2.299 82 H HA -0.106 4.457 4.556 0.011 0.000 0.302 82 H C 1.878 177.112 175.328 -0.155 0.000 1.078 82 H CA 2.301 58.202 56.048 -0.245 0.000 1.323 82 H CB -0.463 29.013 29.762 -0.478 0.000 1.381 82 H HN 0.619 nan 8.280 nan 0.000 0.498 83 Y N 0.477 120.832 120.300 0.091 0.000 2.207 83 Y HA -0.224 4.332 4.550 0.010 0.000 0.287 83 Y C 2.740 178.653 175.900 0.021 0.000 1.156 83 Y CA 0.679 58.804 58.100 0.042 0.000 1.182 83 Y CB -0.481 37.991 38.460 0.021 0.000 0.979 83 Y HN 0.267 nan 8.280 nan 0.000 0.521 84 A N 0.278 123.197 122.820 0.166 0.000 1.940 84 A HA -0.186 4.140 4.320 0.010 0.000 0.219 84 A C 2.198 179.809 177.584 0.045 0.000 1.176 84 A CA 1.884 53.968 52.037 0.078 0.000 0.631 84 A CB -0.994 18.029 19.000 0.037 0.000 0.814 84 A HN 0.535 nan 8.150 nan 0.000 0.446 85 I N -0.652 119.940 120.570 0.036 0.000 2.286 85 I HA -0.191 3.985 4.170 0.010 0.000 0.245 85 I C 2.956 179.089 176.117 0.026 0.000 1.104 85 I CA 0.833 62.144 61.300 0.018 0.000 1.397 85 I CB -0.350 37.666 38.000 0.028 0.000 1.072 85 I HN 0.342 nan 8.210 nan 0.000 0.417 86 A N 0.733 123.585 122.820 0.053 0.000 1.908 86 A HA -0.295 4.031 4.320 0.010 0.000 0.218 86 A C 2.211 179.820 177.584 0.043 0.000 1.181 86 A CA 2.259 54.324 52.037 0.047 0.000 0.627 86 A CB -0.628 18.412 19.000 0.066 0.000 0.818 86 A HN 0.480 nan 8.150 nan 0.000 0.445 87 E N 0.157 120.391 120.200 0.057 0.000 2.077 87 E HA -0.148 4.208 4.350 0.010 0.000 0.193 87 E C 1.783 178.394 176.600 0.019 0.000 0.989 87 E CA 1.329 57.754 56.400 0.041 0.000 0.800 87 E CB -0.410 29.318 29.700 0.046 0.000 0.746 87 E HN 0.587 nan 8.360 nan 0.000 0.452 88 L N 0.556 121.785 121.223 0.011 0.000 2.191 88 L HA -0.156 4.190 4.340 0.010 0.000 0.212 88 L C 2.645 179.508 176.870 -0.011 0.000 1.103 88 L CA 1.588 56.425 54.840 -0.004 0.000 0.769 88 L CB -0.419 41.632 42.059 -0.014 0.000 0.908 88 L HN 0.345 nan 8.230 nan 0.000 0.438 89 E N 0.614 120.807 120.200 -0.011 0.000 2.046 89 E HA -0.248 4.108 4.350 0.010 0.000 0.190 89 E C 2.358 178.954 176.600 -0.007 0.000 0.982 89 E CA 0.768 57.156 56.400 -0.019 0.000 0.800 89 E CB 0.052 29.741 29.700 -0.020 0.000 0.756 89 E HN 0.295 nan 8.360 nan 0.000 0.449 90 R N 0.016 120.519 120.500 0.004 0.000 2.148 90 R HA -0.051 4.295 4.340 0.010 0.000 0.227 90 R C 1.869 178.173 176.300 0.006 0.000 1.103 90 R CA 1.242 57.347 56.100 0.008 0.000 0.983 90 R CB -0.059 30.250 30.300 0.016 0.000 0.874 90 R HN 0.258 nan 8.270 nan 0.000 0.451 91 M N -0.314 119.288 119.600 0.004 0.000 2.628 91 M HA 0.142 4.628 4.480 0.010 0.000 0.232 91 M C 0.810 177.111 176.300 0.002 0.000 1.128 91 M CA 0.867 56.169 55.300 0.003 0.000 1.040 91 M CB 0.823 33.425 32.600 0.002 0.000 1.608 91 M HN 0.477 nan 8.290 nan 0.000 0.507 92 G N 0.776 109.576 108.800 -0.000 0.000 2.143 92 G HA2 -0.255 3.711 3.960 0.010 0.000 0.248 92 G HA3 -0.255 3.711 3.960 0.010 0.000 0.248 92 G C 0.515 175.413 174.900 -0.002 0.000 0.991 92 G CA 0.310 45.411 45.100 0.001 0.000 0.689 92 G HN 0.540 nan 8.290 nan 0.000 0.522 93 I N -0.933 119.630 120.570 -0.011 0.000 3.194 93 I HA 0.154 4.330 4.170 0.010 0.000 0.271 93 I C 1.091 177.182 176.117 -0.043 0.000 1.150 93 I CA 0.203 61.494 61.300 -0.016 0.000 1.440 93 I CB 0.321 38.314 38.000 -0.011 0.000 1.276 93 I HN 0.012 nan 8.210 nan 0.000 0.457 94 V N 3.441 123.322 119.914 -0.055 0.000 2.432 94 V HA 0.137 4.264 4.120 0.010 0.000 0.271 94 V C 0.752 176.774 176.094 -0.121 0.000 1.046 94 V CA -0.083 62.163 62.300 -0.089 0.000 0.945 94 V CB 1.102 32.879 31.823 -0.075 0.000 0.992 94 V HN 0.230 nan 8.190 nan 0.000 0.471 95 K N 3.267 123.539 120.400 -0.213 0.000 2.358 95 K HA 0.548 4.874 4.320 0.010 0.000 0.200 95 K C 0.183 176.665 176.600 -0.196 0.000 1.030 95 K CA 0.353 56.485 56.287 -0.259 0.000 1.097 95 K CB 1.359 33.503 32.500 -0.593 0.000 0.862 95 K HN 0.719 nan 8.250 nan 0.000 0.534 96 A N 0.136 122.856 122.820 -0.166 0.000 2.594 96 A HA 0.572 4.898 4.320 0.010 0.000 0.296 96 A C -1.498 176.001 177.584 -0.141 0.000 1.056 96 A CA -0.597 51.370 52.037 -0.117 0.000 0.693 96 A CB 1.473 20.433 19.000 -0.066 0.000 1.278 96 A HN -0.136 nan 8.150 nan 0.000 0.408 97 V N 2.366 122.180 119.914 -0.166 0.000 2.531 97 V HA 0.503 4.629 4.120 0.010 0.000 0.301 97 V C -0.623 175.327 176.094 -0.240 0.000 1.034 97 V CA -0.211 61.925 62.300 -0.273 0.000 0.865 97 V CB 1.537 33.091 31.823 -0.449 0.000 0.995 97 V HN 0.702 nan 8.190 nan 0.000 0.424 98 I N 3.856 124.297 120.570 -0.215 0.000 2.378 98 I HA 0.600 4.777 4.170 0.010 0.000 0.291 98 I C 0.033 175.915 176.117 -0.392 0.000 0.992 98 I CA -0.111 61.102 61.300 -0.146 0.000 1.154 98 I CB 1.974 40.049 38.000 0.125 0.000 1.315 98 I HN 0.627 nan 8.210 nan 0.000 0.448 99 T N 3.651 117.976 114.554 -0.380 0.000 2.896 99 T HA 0.316 4.672 4.350 0.010 0.000 0.297 99 T C -0.011 174.440 174.700 -0.416 0.000 1.108 99 T CA -0.298 61.512 62.100 -0.483 0.000 1.004 99 T CB 2.060 70.769 68.868 -0.266 0.000 1.159 99 T HN 0.686 nan 8.240 nan 0.000 0.499 100 Q N 1.090 120.618 119.800 -0.454 0.000 2.247 100 Q HA 0.272 4.618 4.340 0.010 0.000 0.211 100 Q C 0.078 175.978 176.000 -0.167 0.000 0.861 100 Q CA -0.112 55.415 55.803 -0.459 0.000 0.949 100 Q CB 0.416 28.898 28.738 -0.426 0.000 1.115 100 Q HN 0.605 nan 8.270 nan 0.000 0.507 101 N N 1.124 119.742 118.700 -0.137 0.000 2.530 101 N HA 0.180 4.926 4.740 0.010 0.000 0.277 101 N C 0.468 175.957 175.510 -0.035 0.000 1.168 101 N CA -0.087 52.922 53.050 -0.069 0.000 0.979 101 N CB 0.861 39.306 38.487 -0.070 0.000 1.141 101 N HN 0.174 nan 8.380 nan 0.000 0.459 102 I N -1.642 118.907 120.570 -0.034 0.000 3.927 102 I HA 0.243 4.419 4.170 0.010 0.000 0.332 102 I C 0.111 176.167 176.117 -0.102 0.000 1.485 102 I CA -0.313 60.965 61.300 -0.038 0.000 1.131 102 I CB 0.005 38.003 38.000 -0.004 0.000 1.092 102 I HN 0.389 nan 8.210 nan 0.000 0.410 103 D N 0.715 121.044 120.400 -0.118 0.000 2.339 103 D HA 0.018 4.665 4.640 0.010 0.000 0.217 103 D C 1.228 177.415 176.300 -0.190 0.000 1.050 103 D CA 0.008 53.905 54.000 -0.171 0.000 0.856 103 D CB -0.034 40.668 40.800 -0.164 0.000 0.922 103 D HN 0.403 nan 8.370 nan 0.000 0.518 104 M N -0.442 119.073 119.600 -0.141 0.000 2.703 104 M HA -0.238 4.248 4.480 0.010 0.000 0.186 104 M C 0.390 176.581 176.300 -0.181 0.000 0.582 104 M CA 0.417 55.642 55.300 -0.126 0.000 0.578 104 M CB -1.569 30.949 32.600 -0.136 0.000 2.115 104 M HN 0.187 nan 8.290 nan 0.000 0.611 105 L N -1.260 119.792 121.223 -0.286 0.000 2.291 105 L HA -0.122 4.225 4.340 0.010 0.000 0.214 105 L C 2.509 179.094 176.870 -0.476 0.000 1.120 105 L CA 0.695 55.217 54.840 -0.531 0.000 0.799 105 L CB -0.676 40.810 42.059 -0.955 0.000 0.925 105 L HN 0.484 nan 8.230 nan 0.000 0.446 106 H N 0.471 119.452 119.070 -0.148 0.000 2.299 106 H HA -0.121 4.442 4.556 0.010 0.000 0.302 106 H C 2.294 177.556 175.328 -0.110 0.000 1.078 106 H CA 1.577 57.582 56.048 -0.071 0.000 1.323 106 H CB 0.038 29.769 29.762 -0.051 0.000 1.381 106 H HN 0.345 nan 8.280 nan 0.000 0.498 107 Q N 0.635 120.449 119.800 0.024 0.000 2.050 107 Q HA -0.066 4.281 4.340 0.010 0.000 0.202 107 Q C 2.360 178.329 176.000 -0.050 0.000 0.980 107 Q CA 1.095 56.891 55.803 -0.012 0.000 0.840 107 Q CB -0.155 28.575 28.738 -0.014 0.000 0.898 107 Q HN 0.289 nan 8.270 nan 0.000 0.424 108 R N -0.023 120.418 120.500 -0.099 0.000 2.241 108 R HA -0.015 4.331 4.340 0.010 0.000 0.224 108 R C 1.668 177.879 176.300 -0.149 0.000 1.101 108 R CA 0.956 56.989 56.100 -0.111 0.000 0.995 108 R CB -0.187 30.028 30.300 -0.141 0.000 0.870 108 R HN 0.216 nan 8.270 nan 0.000 0.463 109 A N -0.215 122.468 122.820 -0.230 0.000 2.238 109 A HA 0.263 4.590 4.320 0.010 0.000 0.210 109 A C 1.271 178.818 177.584 -0.063 0.000 1.179 109 A CA 0.711 52.541 52.037 -0.345 0.000 0.827 109 A CB 0.370 19.052 19.000 -0.530 0.000 0.856 109 A HN 0.384 nan 8.150 nan 0.000 0.488 110 G N -1.114 107.673 108.800 -0.023 0.000 2.141 110 G HA2 -0.134 3.832 3.960 0.010 0.000 0.164 110 G HA3 -0.134 3.832 3.960 0.010 0.000 0.164 110 G C 0.068 174.980 174.900 0.019 0.000 1.009 110 G CA 0.094 45.207 45.100 0.023 0.000 0.677 110 G HN 0.460 nan 8.290 nan 0.000 0.508 111 S N -0.183 115.525 115.700 0.014 0.000 2.489 111 S HA 0.445 4.921 4.470 0.010 0.000 0.277 111 S C 1.575 176.174 174.600 -0.001 0.000 1.230 111 S CA -0.518 57.688 58.200 0.010 0.000 1.053 111 S CB 1.264 64.478 63.200 0.024 0.000 0.955 111 S HN 0.458 nan 8.310 nan 0.000 0.488 112 R N 2.022 122.517 120.500 -0.007 0.000 2.080 112 R HA 0.123 4.469 4.340 0.010 0.000 0.222 112 R C 0.969 177.263 176.300 -0.010 0.000 1.107 112 R CA 0.675 56.773 56.100 -0.004 0.000 0.980 112 R CB 0.145 30.445 30.300 0.000 0.000 0.879 112 R HN 0.396 nan 8.270 nan 0.000 0.439 113 R N 1.409 121.894 120.500 -0.025 0.000 2.275 113 R HA 0.292 4.639 4.340 0.010 0.000 0.326 113 R C -1.616 174.650 176.300 -0.058 0.000 0.973 113 R CA -0.171 55.912 56.100 -0.028 0.000 0.854 113 R CB 1.279 31.567 30.300 -0.021 0.000 1.156 113 R HN -0.116 nan 8.270 nan 0.000 0.487 114 V N 6.801 126.684 119.914 -0.052 0.000 2.443 114 V HA 0.320 4.447 4.120 0.010 0.000 0.293 114 V C -0.217 175.838 176.094 -0.064 0.000 1.021 114 V CA -0.760 61.487 62.300 -0.088 0.000 0.848 114 V CB 1.757 33.535 31.823 -0.074 0.000 0.998 114 V HN 0.679 nan 8.190 nan 0.000 0.424 115 L N 4.686 125.863 121.223 -0.077 0.000 2.261 115 L HA 0.466 4.812 4.340 0.010 0.000 0.289 115 L C 0.358 177.188 176.870 -0.068 0.000 1.059 115 L CA -0.174 54.639 54.840 -0.044 0.000 0.816 115 L CB 0.910 42.958 42.059 -0.018 0.000 1.191 115 L HN 0.663 nan 8.230 nan 0.000 0.431 116 E N 4.519 124.693 120.200 -0.044 0.000 1.986 116 E HA 0.132 4.489 4.350 0.010 0.000 0.264 116 E C 0.811 177.389 176.600 -0.036 0.000 1.023 116 E CA -0.229 56.140 56.400 -0.051 0.000 0.834 116 E CB 0.878 30.566 29.700 -0.020 0.000 1.111 116 E HN 0.630 nan 8.360 nan 0.000 0.417 117 L N 1.268 122.431 121.223 -0.099 0.000 2.261 117 L HA -0.183 4.163 4.340 0.010 0.000 0.216 117 L C 1.238 178.118 176.870 0.017 0.000 1.114 117 L CA 1.317 56.105 54.840 -0.087 0.000 0.777 117 L CB -0.374 41.567 42.059 -0.198 0.000 0.910 117 L HN 0.625 nan 8.230 nan 0.000 0.440 118 H N -1.453 117.609 119.070 -0.014 0.000 2.674 118 H HA 0.288 4.850 4.556 0.011 0.000 0.274 118 H C 1.237 176.557 175.328 -0.015 0.000 1.121 118 H CA -0.142 55.894 56.048 -0.021 0.000 1.132 118 H CB 0.678 30.415 29.762 -0.042 0.000 1.606 118 H HN 0.342 nan 8.280 nan 0.000 0.558 119 G N 1.493 110.350 108.800 0.095 0.000 2.598 119 G HA2 -0.251 3.715 3.960 0.010 0.000 0.244 119 G HA3 -0.251 3.715 3.960 0.010 0.000 0.244 119 G C -0.085 174.839 174.900 0.041 0.000 1.302 119 G CA -0.043 45.092 45.100 0.059 0.000 0.903 119 G HN 0.703 nan 8.290 nan 0.000 0.575 120 S N -2.543 113.178 115.700 0.034 0.000 2.672 120 S HA 0.685 5.161 4.470 0.010 0.000 0.271 120 S C 0.561 175.171 174.600 0.017 0.000 1.171 120 S CA 0.109 58.309 58.200 -0.001 0.000 0.817 120 S CB 1.297 64.478 63.200 -0.030 0.000 1.150 120 S HN 1.008 nan 8.310 nan 0.000 0.478 121 M N 1.792 121.351 119.600 -0.069 0.000 2.493 121 M HA 0.126 4.612 4.480 0.010 0.000 0.244 121 M C 0.882 177.206 176.300 0.039 0.000 1.182 121 M CA 0.173 55.455 55.300 -0.030 0.000 0.981 121 M CB -0.631 31.761 32.600 -0.346 0.000 1.551 121 M HN 0.869 nan 8.290 nan 0.000 0.476 122 D N 1.293 121.717 120.400 0.039 0.000 2.218 122 D HA -0.100 4.546 4.640 0.010 0.000 0.204 122 D C 0.346 176.822 176.300 0.293 0.000 0.976 122 D CA 1.178 55.262 54.000 0.140 0.000 0.853 122 D CB 0.232 41.079 40.800 0.079 0.000 0.939 122 D HN 0.273 nan 8.370 nan 0.000 0.481 123 K N -0.811 119.760 120.400 0.285 0.000 2.469 123 K HA 0.574 4.900 4.320 0.010 0.000 0.254 123 K C -1.243 175.576 176.600 0.364 0.000 0.939 123 K CA -0.862 55.617 56.287 0.321 0.000 0.812 123 K CB 2.372 35.003 32.500 0.218 0.000 1.301 123 K HN -0.110 nan 8.250 nan 0.000 0.433 124 L N 0.679 122.157 121.223 0.426 0.000 2.327 124 L HA 0.539 4.885 4.340 0.010 0.000 0.258 124 L C -1.013 176.100 176.870 0.404 0.000 1.024 124 L CA -0.728 54.373 54.840 0.436 0.000 0.825 124 L CB 1.931 44.320 42.059 0.549 0.000 1.386 124 L HN 0.511 nan 8.230 nan 0.000 0.417 125 D N -0.318 120.289 120.400 0.346 0.000 2.879 125 D HA 0.210 4.856 4.640 0.010 0.000 0.236 125 D C -1.268 175.227 176.300 0.325 0.000 1.171 125 D CA -0.349 53.836 54.000 0.309 0.000 0.868 125 D CB 2.664 43.598 40.800 0.223 0.000 1.598 125 D HN 0.535 nan 8.370 nan 0.000 0.497 126 C N 3.206 122.703 119.300 0.328 0.000 2.576 126 C HA 0.219 4.685 4.460 0.010 0.000 0.401 126 C C 1.964 177.038 174.990 0.140 0.000 1.314 126 C CA -0.346 58.836 59.018 0.273 0.000 1.855 126 C CB -1.278 26.615 27.740 0.256 0.000 2.537 126 C HN 0.610 nan 8.230 nan 0.000 0.578 127 L N 3.990 125.315 121.223 0.169 0.000 2.465 127 L HA 0.024 4.370 4.340 0.010 0.000 0.224 127 L C 1.770 178.552 176.870 -0.146 0.000 1.145 127 L CA 0.937 55.825 54.840 0.080 0.000 0.834 127 L CB -0.365 41.824 42.059 0.217 0.000 0.944 127 L HN 0.756 nan 8.230 nan 0.000 0.451 128 D N -0.601 119.696 120.400 -0.171 0.000 2.414 128 D HA -0.052 4.594 4.640 0.010 0.000 0.237 128 D C 1.903 177.994 176.300 -0.349 0.000 0.975 128 D CA 1.378 55.235 54.000 -0.238 0.000 0.917 128 D CB 0.249 40.959 40.800 -0.150 0.000 1.061 128 D HN 0.462 nan 8.370 nan 0.000 0.480 129 C N -0.571 118.572 119.300 -0.261 0.000 3.070 129 C HA 0.297 4.763 4.460 0.010 0.000 0.280 129 C C 0.711 175.633 174.990 -0.115 0.000 1.264 129 C CA -0.196 58.723 59.018 -0.165 0.000 1.690 129 C CB -0.769 26.955 27.740 -0.027 0.000 2.049 129 C HN 0.365 nan 8.230 nan 0.000 0.636 130 H N -0.186 118.928 119.070 0.072 0.000 3.109 130 H HA -0.139 4.425 4.556 0.013 0.000 0.245 130 H C 0.192 175.541 175.328 0.035 0.000 1.187 130 H CA 1.507 57.593 56.048 0.062 0.000 1.136 130 H CB -1.883 27.902 29.762 0.039 0.000 1.243 130 H HN 0.713 nan 8.280 nan 0.000 0.328 131 E N 2.108 122.357 120.200 0.083 0.000 2.398 131 E HA 0.260 4.616 4.350 0.010 0.000 0.263 131 E C 0.497 177.020 176.600 -0.129 0.000 1.046 131 E CA 0.479 56.836 56.400 -0.072 0.000 0.908 131 E CB 0.725 30.340 29.700 -0.142 0.000 0.963 131 E HN 0.400 nan 8.360 nan 0.000 0.431 132 T N 1.188 115.592 114.554 -0.251 0.000 2.895 132 T HA 0.614 4.971 4.350 0.010 0.000 0.283 132 T C -0.827 173.668 174.700 -0.342 0.000 1.014 132 T CA -0.596 61.431 62.100 -0.123 0.000 1.037 132 T CB 0.497 69.360 68.868 -0.008 0.000 1.006 132 T HN 0.363 nan 8.240 nan 0.000 0.468 133 Y N -0.479 119.942 120.300 0.203 0.000 2.581 133 Y HA 0.497 5.058 4.550 0.019 0.000 0.345 133 Y C -0.130 175.910 175.900 0.234 0.000 1.036 133 Y CA -1.275 56.944 58.100 0.199 0.000 1.042 133 Y CB 1.876 40.521 38.460 0.308 0.000 1.289 133 Y HN 0.628 nan 8.280 nan 0.000 0.471 134 D N 0.605 121.216 120.400 0.352 0.000 2.253 134 D HA -0.039 4.607 4.640 0.010 0.000 0.249 134 D C 0.516 177.065 176.300 0.416 0.000 1.049 134 D CA -0.410 53.783 54.000 0.322 0.000 0.929 134 D CB 1.151 42.077 40.800 0.210 0.000 1.176 134 D HN 0.757 nan 8.370 nan 0.000 0.437 135 W N 1.933 123.392 121.300 0.265 0.000 2.321 135 W HA -0.291 4.383 4.660 0.023 0.000 0.306 135 W C 1.796 178.479 176.519 0.273 0.000 1.217 135 W CA 2.128 59.663 57.345 0.316 0.000 1.257 135 W CB 0.006 29.613 29.460 0.245 0.000 1.145 135 W HN 0.426 nan 8.180 nan 0.000 0.509 136 S N 0.319 116.164 115.700 0.242 0.000 2.440 136 S HA -0.321 4.155 4.470 0.010 0.000 0.240 136 S C 1.445 176.003 174.600 -0.071 0.000 1.014 136 S CA 1.842 60.083 58.200 0.067 0.000 0.980 136 S CB -0.639 62.618 63.200 0.096 0.000 0.775 136 S HN 0.491 nan 8.310 nan 0.000 0.499 137 E N 0.547 120.668 120.200 -0.132 0.000 2.418 137 E HA 0.027 4.384 4.350 0.010 0.000 0.197 137 E C 0.510 176.663 176.600 -0.746 0.000 1.026 137 E CA 0.768 56.917 56.400 -0.417 0.000 0.862 137 E CB -0.255 29.154 29.700 -0.486 0.000 0.799 137 E HN 0.754 nan 8.360 nan 0.000 0.518 138 F N -1.231 118.565 119.950 -0.256 0.000 2.698 138 F HA 0.212 4.735 4.527 -0.006 0.000 0.304 138 F C 1.381 177.031 175.800 -0.251 0.000 1.108 138 F CA -0.286 57.492 58.000 -0.369 0.000 1.263 138 F CB 0.673 39.303 39.000 -0.618 0.000 1.013 138 F HN -0.064 nan 8.300 nan 0.000 0.532 139 V N 0.544 120.432 119.914 -0.043 0.000 2.332 139 V HA -0.273 3.853 4.120 0.010 0.000 0.248 139 V C 2.030 178.178 176.094 0.089 0.000 1.055 139 V CA 2.471 64.805 62.300 0.058 0.000 1.038 139 V CB -0.026 31.788 31.823 -0.015 0.000 0.651 139 V HN 0.407 nan 8.190 nan 0.000 0.450 140 E N -0.385 119.816 120.200 0.001 0.000 2.072 140 E HA -0.224 4.132 4.350 0.010 0.000 0.191 140 E C 1.847 178.445 176.600 -0.003 0.000 0.985 140 E CA 1.648 58.049 56.400 0.002 0.000 0.801 140 E CB -0.212 29.466 29.700 -0.036 0.000 0.750 140 E HN 0.739 nan 8.360 nan 0.000 0.452 141 D N 0.348 120.709 120.400 -0.065 0.000 2.092 141 D HA -0.166 4.480 4.640 0.010 0.000 0.193 141 D C 1.616 177.831 176.300 -0.142 0.000 0.994 141 D CA 1.110 55.023 54.000 -0.146 0.000 0.828 141 D CB -0.283 40.365 40.800 -0.254 0.000 0.963 141 D HN 0.060 nan 8.370 nan 0.000 0.450 142 F N 0.708 120.614 119.950 -0.073 0.000 2.095 142 F HA -0.150 4.393 4.527 0.028 0.000 0.298 142 F C 2.240 178.054 175.800 0.023 0.000 1.104 142 F CA 1.087 59.048 58.000 -0.065 0.000 1.232 142 F CB -0.957 38.006 39.000 -0.062 0.000 0.987 142 F HN -0.081 nan 8.300 nan 0.000 0.475 143 N N 0.980 119.856 118.700 0.293 0.000 2.137 143 N HA -0.247 4.499 4.740 0.010 0.000 0.190 143 N C 1.211 176.799 175.510 0.130 0.000 1.017 143 N CA 1.567 54.755 53.050 0.231 0.000 0.859 143 N CB -0.335 38.257 38.487 0.174 0.000 1.002 143 N HN 0.395 nan 8.380 nan 0.000 0.428 144 K N -1.264 119.184 120.400 0.079 0.000 2.596 144 K HA 0.295 4.621 4.320 0.010 0.000 0.211 144 K C 0.800 177.418 176.600 0.031 0.000 1.046 144 K CA 0.336 56.649 56.287 0.043 0.000 1.202 144 K CB -0.278 32.233 32.500 0.018 0.000 0.925 144 K HN 0.111 nan 8.250 nan 0.000 0.486 145 G N 0.846 109.677 108.800 0.053 0.000 2.166 145 G HA2 -0.358 3.608 3.960 0.010 0.000 0.260 145 G HA3 -0.358 3.608 3.960 0.010 0.000 0.260 145 G C -0.021 174.883 174.900 0.006 0.000 0.986 145 G CA 0.882 46.007 45.100 0.041 0.000 0.683 145 G HN 0.592 nan 8.290 nan 0.000 0.527 146 E N 0.106 120.276 120.200 -0.049 0.000 2.267 146 E HA 0.742 5.098 4.350 0.010 0.000 0.258 146 E C 0.958 177.385 176.600 -0.289 0.000 1.074 146 E CA -0.717 55.614 56.400 -0.115 0.000 0.915 146 E CB 0.669 30.309 29.700 -0.100 0.000 1.186 146 E HN 0.806 nan 8.360 nan 0.000 0.439 147 I N -2.016 118.367 120.570 -0.313 0.000 2.750 147 I HA 0.646 4.822 4.170 0.010 0.000 0.308 147 I C -2.281 173.422 176.117 -0.691 0.000 1.016 147 I CA -2.921 58.021 61.300 -0.597 0.000 1.098 147 I CB 1.854 39.678 38.000 -0.294 0.000 1.279 147 I HN 0.258 nan 8.210 nan 0.000 0.454 148 P HA 0.164 nan 4.420 nan 0.000 0.265 148 P C -1.228 175.712 177.300 -0.600 0.000 1.193 148 P CA -0.019 62.297 63.100 -1.307 0.000 0.765 148 P CB 0.396 30.939 31.700 -1.928 0.000 0.823 149 R N 3.201 123.481 120.500 -0.366 0.000 2.538 149 R HA 0.352 4.698 4.340 0.010 0.000 0.292 149 R C -0.969 175.265 176.300 -0.111 0.000 1.008 149 R CA -0.739 55.198 56.100 -0.272 0.000 0.896 149 R CB 0.885 30.955 30.300 -0.383 0.000 1.187 149 R HN 0.527 nan 8.270 nan 0.000 0.440 150 C N 5.262 124.519 119.300 -0.072 0.000 2.523 150 C HA 0.069 4.535 4.460 0.010 0.000 0.406 150 C C 1.705 176.731 174.990 0.059 0.000 1.449 150 C CA -0.219 58.846 59.018 0.078 0.000 1.588 150 C CB -0.161 27.680 27.740 0.168 0.000 2.514 150 C HN 0.861 nan 8.230 nan 0.000 0.606 151 R N 3.934 124.515 120.500 0.135 0.000 2.148 151 R HA -0.067 4.280 4.340 0.010 0.000 0.223 151 R C 2.036 178.392 176.300 0.093 0.000 1.088 151 R CA 1.173 57.325 56.100 0.086 0.000 0.985 151 R CB -0.410 29.957 30.300 0.111 0.000 0.880 151 R HN 0.783 nan 8.270 nan 0.000 0.451 152 K N 0.670 121.160 120.400 0.150 0.000 2.098 152 K HA -0.068 4.258 4.320 0.010 0.000 0.203 152 K C 1.833 178.464 176.600 0.051 0.000 1.051 152 K CA 1.443 57.783 56.287 0.089 0.000 0.957 152 K CB 0.163 32.718 32.500 0.092 0.000 0.738 152 K HN 0.326 nan 8.250 nan 0.000 0.447 153 C N -2.299 117.031 119.300 0.051 0.000 3.392 153 C HA 0.545 5.011 4.460 0.010 0.000 0.301 153 C C 1.361 176.344 174.990 -0.012 0.000 1.354 153 C CA 0.126 59.154 59.018 0.017 0.000 1.732 153 C CB 0.005 27.753 27.740 0.013 0.000 2.269 153 C HN 0.617 nan 8.230 nan 0.000 0.673 154 G N 1.540 110.319 108.800 -0.035 0.000 2.159 154 G HA2 -0.223 3.743 3.960 0.010 0.000 0.256 154 G HA3 -0.223 3.743 3.960 0.010 0.000 0.256 154 G C 0.181 174.958 174.900 -0.204 0.000 0.977 154 G CA 0.609 45.636 45.100 -0.122 0.000 0.652 154 G HN 1.049 nan 8.290 nan 0.000 0.531 155 S N -1.021 114.628 115.700 -0.086 0.000 2.579 155 S HA 0.490 4.966 4.470 0.010 0.000 0.275 155 S C 0.908 175.479 174.600 -0.049 0.000 1.345 155 S CA -0.082 58.127 58.200 0.015 0.000 1.031 155 S CB 0.416 63.678 63.200 0.104 0.000 0.892 155 S HN 0.327 nan 8.310 nan 0.000 0.529 156 Y N 2.333 122.796 120.300 0.272 0.000 2.524 156 Y HA 0.304 4.843 4.550 -0.018 0.000 0.266 156 Y C -0.415 175.483 175.900 -0.004 0.000 1.180 156 Y CA -0.236 57.904 58.100 0.066 0.000 1.244 156 Y CB 0.122 38.540 38.460 -0.070 0.000 1.125 156 Y HN 0.625 nan 8.280 nan 0.000 0.524 157 Y N -0.383 120.014 120.300 0.163 0.000 2.845 157 Y HA 0.345 4.898 4.550 0.006 0.000 0.385 157 Y C 0.029 176.181 175.900 0.419 0.000 1.133 157 Y CA -1.330 56.919 58.100 0.250 0.000 1.660 157 Y CB -0.217 38.354 38.460 0.184 0.000 1.683 157 Y HN -0.276 nan 8.280 nan 0.000 0.503 158 V N 1.773 122.006 119.914 0.531 0.000 2.322 158 V HA 0.146 4.272 4.120 0.010 0.000 0.258 158 V C 0.275 176.706 176.094 0.562 0.000 1.074 158 V CA -0.986 61.571 62.300 0.428 0.000 0.909 158 V CB 0.566 32.467 31.823 0.130 0.000 1.090 158 V HN 0.333 nan 8.190 nan 0.000 0.486 159 K N 8.063 128.652 120.400 0.315 0.000 2.227 159 K HA 0.420 4.746 4.320 0.010 0.000 0.280 159 K C -2.423 174.225 176.600 0.080 0.000 1.041 159 K CA -1.913 54.305 56.287 -0.115 0.000 0.905 159 K CB 1.599 33.819 32.500 -0.466 0.000 1.068 159 K HN 0.357 nan 8.250 nan 0.000 0.470 160 P HA 0.058 nan 4.420 nan 0.000 0.272 160 P C -0.925 176.441 177.300 0.110 0.000 1.223 160 P CA -0.129 63.137 63.100 0.276 0.000 0.784 160 P CB 0.593 32.534 31.700 0.402 0.000 0.923 161 R N 1.077 121.665 120.500 0.146 0.000 4.576 161 R HA 0.211 4.558 4.340 0.010 0.000 0.185 161 R C 0.325 176.662 176.300 0.061 0.000 1.837 161 R CA -0.203 55.949 56.100 0.087 0.000 1.520 161 R CB -0.703 29.661 30.300 0.106 0.000 1.403 161 R HN 0.373 nan 8.270 nan 0.000 0.831 162 V N -2.769 117.163 119.914 0.030 0.000 3.046 162 V HA 0.542 4.668 4.120 0.010 0.000 0.316 162 V C 0.113 176.195 176.094 -0.019 0.000 1.104 162 V CA -1.068 61.249 62.300 0.028 0.000 1.006 162 V CB 2.231 34.086 31.823 0.053 0.000 1.058 162 V HN -0.089 nan 8.190 nan 0.000 0.440 163 V N 3.879 123.775 119.914 -0.030 0.000 2.408 163 V HA 0.398 4.524 4.120 0.010 0.000 0.267 163 V C 0.249 176.235 176.094 -0.180 0.000 1.047 163 V CA -0.104 62.141 62.300 -0.091 0.000 0.937 163 V CB 0.400 32.176 31.823 -0.078 0.000 0.999 163 V HN 0.724 nan 8.190 nan 0.000 0.472 164 L N 3.850 124.989 121.223 -0.141 0.000 2.358 164 L HA 0.592 4.938 4.340 0.010 0.000 0.268 164 L C -0.204 176.590 176.870 -0.126 0.000 1.032 164 L CA -0.753 54.023 54.840 -0.108 0.000 0.805 164 L CB 1.046 43.069 42.059 -0.060 0.000 1.253 164 L HN 0.383 nan 8.230 nan 0.000 0.452 165 F N 0.867 120.811 119.950 -0.009 0.000 2.578 165 F HA 0.301 4.833 4.527 0.009 0.000 0.381 165 F C 1.294 177.090 175.800 -0.007 0.000 1.069 165 F CA 1.341 59.340 58.000 -0.002 0.000 1.231 165 F CB 0.236 39.239 39.000 0.005 0.000 1.086 165 F HN 0.688 nan 8.300 nan 0.000 0.564 166 G N 1.694 110.573 108.800 0.132 0.000 2.184 166 G HA2 -0.192 3.774 3.960 0.010 0.000 0.206 166 G HA3 -0.192 3.774 3.960 0.010 0.000 0.206 166 G C -0.070 174.854 174.900 0.039 0.000 0.995 166 G CA -0.479 44.671 45.100 0.084 0.000 0.651 166 G HN 0.547 nan 8.290 nan 0.000 0.511 167 E N 1.337 121.543 120.200 0.011 0.000 2.222 167 E HA 0.498 4.854 4.350 0.010 0.000 0.267 167 E C -2.298 174.305 176.600 0.005 0.000 0.963 167 E CA -1.785 54.615 56.400 0.000 0.000 0.837 167 E CB 1.814 31.500 29.700 -0.023 0.000 1.183 167 E HN 0.194 nan 8.360 nan 0.000 0.403 168 P HA 0.080 nan 4.420 nan 0.000 0.276 168 P C -0.601 176.723 177.300 0.040 0.000 1.235 168 P CA -0.477 62.639 63.100 0.027 0.000 0.772 168 P CB 0.587 32.303 31.700 0.027 0.000 0.871 169 L N 6.658 127.920 121.223 0.064 0.000 2.499 169 L HA 0.163 4.509 4.340 0.010 0.000 0.273 169 L C -1.830 175.101 176.870 0.102 0.000 1.195 169 L CA -1.626 53.278 54.840 0.105 0.000 0.882 169 L CB -0.515 41.646 42.059 0.169 0.000 1.133 169 L HN 0.318 nan 8.230 nan 0.000 0.483 170 P HA -0.100 nan 4.420 nan 0.000 0.250 170 P C 0.001 177.363 177.300 0.103 0.000 1.198 170 P CA 0.287 63.438 63.100 0.084 0.000 1.118 170 P CB 0.244 31.991 31.700 0.078 0.000 1.208 171 Q N 2.650 122.509 119.800 0.098 0.000 2.439 171 Q HA -0.154 4.192 4.340 0.010 0.000 0.211 171 Q C 1.758 177.837 176.000 0.133 0.000 0.978 171 Q CA 1.080 56.956 55.803 0.122 0.000 0.897 171 Q CB 0.108 28.904 28.738 0.097 0.000 0.956 171 Q HN 0.392 nan 8.270 nan 0.000 0.483 172 R N -1.060 119.495 120.500 0.092 0.000 2.055 172 R HA -0.010 4.336 4.340 0.010 0.000 0.221 172 R C 2.416 178.799 176.300 0.138 0.000 1.154 172 R CA 1.633 57.781 56.100 0.080 0.000 0.975 172 R CB -0.627 29.682 30.300 0.015 0.000 0.869 172 R HN 0.349 nan 8.270 nan 0.000 0.437 173 T N 1.535 116.150 114.554 0.102 0.000 2.822 173 T HA -0.151 4.205 4.350 0.010 0.000 0.270 173 T C 1.929 176.697 174.700 0.114 0.000 1.064 173 T CA 0.927 63.085 62.100 0.097 0.000 1.131 173 T CB -0.334 68.574 68.868 0.066 0.000 0.858 173 T HN 0.108 nan 8.240 nan 0.000 0.483 174 L N -0.309 120.993 121.223 0.132 0.000 1.994 174 L HA -0.014 4.332 4.340 0.010 0.000 0.208 174 L C 2.400 179.351 176.870 0.135 0.000 1.071 174 L CA 1.946 56.859 54.840 0.122 0.000 0.745 174 L CB -0.619 41.538 42.059 0.163 0.000 0.892 174 L HN 0.258 nan 8.230 nan 0.000 0.431 175 F N 1.157 121.127 119.950 0.032 0.000 2.192 175 F HA -0.291 4.242 4.527 0.010 0.000 0.301 175 F C 2.478 178.279 175.800 0.001 0.000 1.079 175 F CA 2.150 60.161 58.000 0.019 0.000 1.303 175 F CB -0.118 38.894 39.000 0.020 0.000 1.024 175 F HN 0.246 nan 8.300 nan 0.000 0.494 176 E N -0.401 119.948 120.200 0.249 0.000 2.158 176 E HA -0.086 4.270 4.350 0.010 0.000 0.191 176 E C 2.281 178.898 176.600 0.028 0.000 0.982 176 E CA 0.703 57.188 56.400 0.142 0.000 0.823 176 E CB -0.192 29.586 29.700 0.130 0.000 0.766 176 E HN 0.438 nan 8.360 nan 0.000 0.468 177 A N 0.925 123.762 122.820 0.029 0.000 1.930 177 A HA -0.135 4.191 4.320 0.010 0.000 0.217 177 A C 2.083 179.649 177.584 -0.030 0.000 1.175 177 A CA 0.899 52.949 52.037 0.021 0.000 0.627 177 A CB -0.477 18.548 19.000 0.043 0.000 0.815 177 A HN 0.275 nan 8.150 nan 0.000 0.443 178 I N -0.377 120.132 120.570 -0.103 0.000 2.226 178 I HA -0.197 3.980 4.170 0.010 0.000 0.245 178 I C 2.313 178.304 176.117 -0.210 0.000 1.100 178 I CA 1.158 62.350 61.300 -0.180 0.000 1.374 178 I CB -0.304 37.537 38.000 -0.265 0.000 1.057 178 I HN 0.294 nan 8.210 nan 0.000 0.413 179 E N 0.427 120.479 120.200 -0.247 0.000 2.204 179 E HA -0.243 4.113 4.350 0.010 0.000 0.194 179 E C 1.897 178.314 176.600 -0.305 0.000 0.989 179 E CA 0.948 57.188 56.400 -0.267 0.000 0.824 179 E CB -0.090 29.478 29.700 -0.220 0.000 0.756 179 E HN 0.419 nan 8.360 nan 0.000 0.477 180 E N 1.014 121.111 120.200 -0.171 0.000 2.072 180 E HA -0.077 4.279 4.350 0.010 0.000 0.191 180 E C 1.891 178.534 176.600 0.072 0.000 0.985 180 E CA 1.335 57.700 56.400 -0.058 0.000 0.801 180 E CB -0.229 29.502 29.700 0.053 0.000 0.750 180 E HN 0.166 nan 8.360 nan 0.000 0.452 181 A N 0.864 123.703 122.820 0.031 0.000 1.902 181 A HA -0.203 4.124 4.320 0.010 0.000 0.217 181 A C 2.061 179.631 177.584 -0.023 0.000 1.181 181 A CA 1.805 53.850 52.037 0.013 0.000 0.623 181 A CB -0.474 18.440 19.000 -0.142 0.000 0.818 181 A HN 0.202 nan 8.150 nan 0.000 0.443 182 K N -1.017 119.340 120.400 -0.072 0.000 2.211 182 K HA -0.181 4.145 4.320 0.010 0.000 0.204 182 K C 1.360 177.996 176.600 0.060 0.000 1.047 182 K CA 1.643 57.897 56.287 -0.055 0.000 0.935 182 K CB -0.279 32.157 32.500 -0.107 0.000 0.728 182 K HN 1.009 nan 8.250 nan 0.000 0.452 183 H N -2.075 117.002 119.070 0.011 0.000 2.785 183 H HA 0.230 4.792 4.556 0.010 0.000 0.268 183 H C 0.443 175.821 175.328 0.083 0.000 1.153 183 H CA -0.931 55.127 56.048 0.017 0.000 1.111 183 H CB -0.201 29.551 29.762 -0.018 0.000 1.633 183 H HN 0.132 nan 8.280 nan 0.000 0.576 184 C N 1.024 120.543 119.300 0.365 0.000 2.500 184 C HA 0.221 4.687 4.460 0.010 0.000 0.367 184 C C 1.486 176.569 174.990 0.154 0.000 1.283 184 C CA -0.002 59.193 59.018 0.296 0.000 2.456 184 C CB 1.802 29.719 27.740 0.295 0.000 2.457 184 C HN 0.711 nan 8.230 nan 0.000 0.632 185 D N 0.615 121.092 120.400 0.127 0.000 2.423 185 D HA 0.285 4.931 4.640 0.010 0.000 0.208 185 D C 0.344 176.689 176.300 0.076 0.000 1.068 185 D CA 0.628 54.672 54.000 0.074 0.000 0.860 185 D CB 0.107 40.938 40.800 0.051 0.000 0.992 185 D HN 0.994 nan 8.370 nan 0.000 0.504 186 A N -0.061 122.820 122.820 0.103 0.000 2.427 186 A HA 0.588 4.914 4.320 0.010 0.000 0.298 186 A C -2.018 175.671 177.584 0.174 0.000 1.036 186 A CA -0.797 51.305 52.037 0.108 0.000 0.701 186 A CB 1.355 20.393 19.000 0.064 0.000 1.250 186 A HN 0.121 nan 8.150 nan 0.000 0.412 187 F N 2.896 122.859 119.950 0.021 0.000 2.460 187 F HA 0.684 5.218 4.527 0.011 0.000 0.341 187 F C -0.431 175.426 175.800 0.094 0.000 1.130 187 F CA -0.593 57.429 58.000 0.037 0.000 0.962 187 F CB 1.597 40.594 39.000 -0.006 0.000 1.171 187 F HN 0.604 nan 8.300 nan 0.000 0.436 188 M N 7.697 127.137 119.600 -0.267 0.000 2.181 188 M HA 0.582 5.069 4.480 0.010 0.000 0.323 188 M C -1.889 174.259 176.300 -0.252 0.000 1.004 188 M CA -0.619 54.593 55.300 -0.146 0.000 0.941 188 M CB 1.273 33.818 32.600 -0.091 0.000 1.579 188 M HN 0.352 nan 8.290 nan 0.000 0.427 189 V N 5.762 125.627 119.914 -0.081 0.000 2.439 189 V HA 0.533 4.659 4.120 0.010 0.000 0.282 189 V C -0.624 175.428 176.094 -0.069 0.000 1.039 189 V CA -0.507 61.780 62.300 -0.022 0.000 0.913 189 V CB 1.653 33.517 31.823 0.068 0.000 0.983 189 V HN 0.688 nan 8.190 nan 0.000 0.460 190 V N 3.448 123.327 119.914 -0.058 0.000 2.524 190 V HA 0.686 4.812 4.120 0.010 0.000 0.297 190 V C 0.629 176.671 176.094 -0.088 0.000 1.035 190 V CA 0.071 62.317 62.300 -0.090 0.000 0.867 190 V CB 1.269 33.026 31.823 -0.110 0.000 1.004 190 V HN 1.144 nan 8.190 nan 0.000 0.426 191 G N 3.502 112.253 108.800 -0.081 0.000 2.295 191 G HA2 -0.180 3.786 3.960 0.010 0.000 0.287 191 G HA3 -0.180 3.786 3.960 0.010 0.000 0.287 191 G C 0.014 174.887 174.900 -0.045 0.000 1.055 191 G CA 0.742 45.797 45.100 -0.075 0.000 0.922 191 G HN 1.144 nan 8.290 nan 0.000 0.503 192 S N -1.368 114.334 115.700 0.005 0.000 2.547 192 S HA 0.698 5.175 4.470 0.010 0.000 0.281 192 S C 0.894 175.538 174.600 0.072 0.000 1.118 192 S CA 0.588 58.832 58.200 0.073 0.000 0.947 192 S CB 1.890 65.226 63.200 0.227 0.000 1.053 192 S HN 0.623 nan 8.310 nan 0.000 0.482 193 S N 3.250 118.999 115.700 0.082 0.000 2.593 193 S HA 0.293 4.769 4.470 0.010 0.000 0.217 193 S C 0.542 175.201 174.600 0.098 0.000 0.966 193 S CA -0.020 58.224 58.200 0.074 0.000 0.914 193 S CB -0.946 62.300 63.200 0.078 0.000 0.776 193 S HN 0.816 nan 8.310 nan 0.000 0.523 194 L N 0.402 121.705 121.223 0.134 0.000 3.601 194 L HA -0.190 4.156 4.340 0.010 0.000 0.469 194 L C 0.471 177.414 176.870 0.121 0.000 1.294 194 L CA -0.375 54.541 54.840 0.126 0.000 0.829 194 L CB -1.933 40.192 42.059 0.110 0.000 1.628 194 L HN 0.180 nan 8.230 nan 0.000 0.868 195 V N -1.449 118.548 119.914 0.139 0.000 3.090 195 V HA 0.101 4.228 4.120 0.010 0.000 0.237 195 V C 0.973 177.167 176.094 0.167 0.000 1.209 195 V CA 0.665 63.051 62.300 0.143 0.000 1.209 195 V CB 1.377 33.285 31.823 0.141 0.000 0.971 195 V HN 0.219 nan 8.190 nan 0.000 0.477 196 V N 1.584 121.610 119.914 0.187 0.000 2.427 196 V HA 0.189 4.316 4.120 0.010 0.000 0.268 196 V C 0.021 176.242 176.094 0.211 0.000 1.046 196 V CA -0.531 61.902 62.300 0.221 0.000 0.970 196 V CB 0.163 32.133 31.823 0.246 0.000 1.001 196 V HN 0.469 nan 8.190 nan 0.000 0.476 197 Y N 9.527 129.903 120.300 0.128 0.000 2.904 197 Y HA 0.054 4.610 4.550 0.010 0.000 0.336 197 Y C -1.101 174.869 175.900 0.117 0.000 1.263 197 Y CA -1.101 57.059 58.100 0.099 0.000 1.547 197 Y CB 0.787 39.297 38.460 0.083 0.000 1.272 197 Y HN 0.513 nan 8.280 nan 0.000 0.596 198 P HA 0.139 nan 4.420 nan 0.000 0.258 198 P C 0.543 177.586 177.300 -0.428 0.000 1.416 198 P CA 0.820 63.290 63.100 -1.051 0.000 0.927 198 P CB 0.059 31.095 31.700 -1.108 0.000 1.444 199 A N 1.765 124.459 122.820 -0.210 0.000 1.927 199 A HA -0.186 4.140 4.320 0.010 0.000 0.220 199 A C 2.302 179.765 177.584 -0.201 0.000 1.185 199 A CA 2.267 54.144 52.037 -0.268 0.000 0.639 199 A CB -1.416 17.627 19.000 0.072 0.000 0.820 199 A HN 0.306 nan 8.150 nan 0.000 0.451 200 A N -1.307 121.488 122.820 -0.042 0.000 2.209 200 A HA 0.041 4.367 4.320 0.010 0.000 0.212 200 A C 1.765 179.404 177.584 0.091 0.000 1.158 200 A CA 1.304 53.376 52.037 0.059 0.000 0.742 200 A CB -0.269 18.800 19.000 0.115 0.000 0.790 200 A HN 0.676 nan 8.150 nan 0.000 0.472 201 E N -0.732 119.447 120.200 -0.034 0.000 2.330 201 E HA 0.147 4.503 4.350 0.010 0.000 0.200 201 E C 1.619 178.149 176.600 -0.116 0.000 0.922 201 E CA -0.061 56.336 56.400 -0.005 0.000 0.935 201 E CB -0.019 29.658 29.700 -0.038 0.000 0.917 201 E HN 0.545 nan 8.360 nan 0.000 0.491 202 L N 1.388 122.449 121.223 -0.270 0.000 2.042 202 L HA -0.143 4.204 4.340 0.010 0.000 0.210 202 L C -0.705 175.766 176.870 -0.665 0.000 1.076 202 L CA 1.435 56.036 54.840 -0.399 0.000 0.749 202 L CB -1.390 40.452 42.059 -0.361 0.000 0.893 202 L HN 0.101 nan 8.230 nan 0.000 0.432 203 P HA -0.200 nan 4.420 nan 0.000 0.215 203 P C 1.215 178.049 177.300 -0.776 0.000 1.153 203 P CA 1.539 64.133 63.100 -0.844 0.000 0.853 203 P CB -0.061 31.282 31.700 -0.594 0.000 0.788 204 Y N -1.013 119.064 120.300 -0.372 0.000 2.242 204 Y HA -0.117 4.439 4.550 0.010 0.000 0.291 204 Y C 2.356 178.092 175.900 -0.273 0.000 1.137 204 Y CA 0.956 58.889 58.100 -0.279 0.000 1.181 204 Y CB -1.213 37.135 38.460 -0.187 0.000 0.989 204 Y HN -0.107 nan 8.280 nan 0.000 0.527 205 I N -0.572 119.899 120.570 -0.164 0.000 2.226 205 I HA -0.336 3.840 4.170 0.010 0.000 0.245 205 I C 2.526 178.498 176.117 -0.242 0.000 1.100 205 I CA 1.276 62.467 61.300 -0.181 0.000 1.374 205 I CB -0.535 37.347 38.000 -0.196 0.000 1.057 205 I HN 0.203 nan 8.210 nan 0.000 0.413 206 A N 0.389 122.962 122.820 -0.411 0.000 1.930 206 A HA -0.222 4.104 4.320 0.010 0.000 0.217 206 A C 2.355 179.772 177.584 -0.278 0.000 1.175 206 A CA 1.597 53.403 52.037 -0.386 0.000 0.627 206 A CB -0.407 18.166 19.000 -0.712 0.000 0.815 206 A HN 0.324 nan 8.150 nan 0.000 0.443 207 K N 0.073 120.276 120.400 -0.329 0.000 2.025 207 K HA -0.151 4.175 4.320 0.010 0.000 0.207 207 K C 2.154 178.667 176.600 -0.144 0.000 1.049 207 K CA 1.674 57.812 56.287 -0.248 0.000 0.933 207 K CB -0.184 32.131 32.500 -0.308 0.000 0.714 207 K HN 0.408 nan 8.250 nan 0.000 0.438 208 K N 0.103 120.432 120.400 -0.118 0.000 2.152 208 K HA -0.123 4.203 4.320 0.010 0.000 0.206 208 K C 1.605 178.165 176.600 -0.067 0.000 1.048 208 K CA 1.363 57.607 56.287 -0.072 0.000 0.933 208 K CB -0.143 32.323 32.500 -0.058 0.000 0.721 208 K HN 0.229 nan 8.250 nan 0.000 0.447 209 A N 0.023 122.795 122.820 -0.079 0.000 2.235 209 A HA 0.149 4.475 4.320 0.010 0.000 0.208 209 A C 1.330 178.891 177.584 -0.040 0.000 1.172 209 A CA 0.974 52.979 52.037 -0.052 0.000 0.786 209 A CB -0.419 18.553 19.000 -0.046 0.000 0.804 209 A HN 0.597 nan 8.150 nan 0.000 0.479 210 G N -2.236 106.532 108.800 -0.054 0.000 2.157 210 G HA2 0.106 4.073 3.960 0.010 0.000 0.239 210 G HA3 0.106 4.073 3.960 0.010 0.000 0.239 210 G C 0.427 175.307 174.900 -0.033 0.000 0.982 210 G CA 0.273 45.349 45.100 -0.041 0.000 0.650 210 G HN 1.547 nan 8.290 nan 0.000 0.527 211 A N -0.043 122.751 122.820 -0.042 0.000 2.386 211 A HA 0.615 4.941 4.320 0.010 0.000 0.248 211 A C 0.641 178.213 177.584 -0.020 0.000 1.082 211 A CA 0.186 52.218 52.037 -0.010 0.000 0.789 211 A CB 0.485 19.493 19.000 0.013 0.000 1.025 211 A HN 0.180 nan 8.150 nan 0.000 0.490 212 K N 1.159 121.571 120.400 0.020 0.000 2.172 212 K HA 0.511 4.837 4.320 0.010 0.000 0.276 212 K C -0.543 176.096 176.600 0.064 0.000 1.013 212 K CA 0.244 56.545 56.287 0.024 0.000 0.913 212 K CB 1.245 33.765 32.500 0.034 0.000 1.055 212 K HN 0.746 nan 8.250 nan 0.000 0.461 213 M N 3.865 123.502 119.600 0.062 0.000 2.465 213 M HA 0.523 5.009 4.480 0.010 0.000 0.316 213 M C -0.378 176.138 176.300 0.360 0.000 1.121 213 M CA -0.722 54.689 55.300 0.184 0.000 0.934 213 M CB 1.642 34.191 32.600 -0.085 0.000 1.692 213 M HN 0.318 nan 8.290 nan 0.000 0.444 214 I N 3.310 124.129 120.570 0.414 0.000 2.582 214 I HA 0.581 4.757 4.170 0.010 0.000 0.292 214 I C -1.152 174.996 176.117 0.052 0.000 1.066 214 I CA -0.719 60.715 61.300 0.224 0.000 1.053 214 I CB 2.721 40.773 38.000 0.088 0.000 1.241 214 I HN 0.680 nan 8.210 nan 0.000 0.421 215 I N 6.588 127.010 120.570 -0.246 0.000 2.466 215 I HA 0.520 4.696 4.170 0.010 0.000 0.289 215 I C -1.475 174.490 176.117 -0.254 0.000 1.026 215 I CA -0.601 60.421 61.300 -0.465 0.000 1.078 215 I CB 1.616 38.946 38.000 -1.117 0.000 1.249 215 I HN 0.236 nan 8.210 nan 0.000 0.429 216 V N 7.034 126.842 119.914 -0.177 0.000 2.378 216 V HA 0.577 4.703 4.120 0.010 0.000 0.288 216 V C -0.562 175.463 176.094 -0.115 0.000 1.016 216 V CA -0.443 61.783 62.300 -0.122 0.000 0.840 216 V CB 1.353 33.120 31.823 -0.093 0.000 0.994 216 V HN 0.801 nan 8.190 nan 0.000 0.431 217 N N 2.659 121.298 118.700 -0.102 0.000 2.591 217 N HA 0.631 5.377 4.740 0.010 0.000 0.263 217 N C 0.626 176.099 175.510 -0.062 0.000 1.308 217 N CA 0.089 53.090 53.050 -0.081 0.000 0.837 217 N CB 2.122 40.558 38.487 -0.085 0.000 1.548 217 N HN 0.467 nan 8.380 nan 0.000 0.493 218 A N 0.964 123.754 122.820 -0.049 0.000 1.933 218 A HA -0.048 4.278 4.320 0.010 0.000 0.218 218 A C 0.349 177.915 177.584 -0.029 0.000 1.175 218 A CA 1.564 53.579 52.037 -0.037 0.000 0.628 218 A CB -0.645 18.336 19.000 -0.032 0.000 0.814 218 A HN 0.745 nan 8.150 nan 0.000 0.444 219 E N -0.823 119.362 120.200 -0.025 0.000 2.423 219 E HA 0.568 4.924 4.350 0.010 0.000 0.269 219 E C -3.093 173.494 176.600 -0.022 0.000 0.948 219 E CA -2.751 53.639 56.400 -0.016 0.000 0.802 219 E CB 1.315 31.014 29.700 -0.001 0.000 1.339 219 E HN 0.048 nan 8.360 nan 0.000 0.445 220 P HA 0.059 nan 4.420 nan 0.000 0.277 220 P C -0.422 176.879 177.300 0.001 0.000 1.240 220 P CA -0.111 62.980 63.100 -0.014 0.000 0.798 220 P CB 1.148 32.847 31.700 -0.002 0.000 0.979 221 T N -1.625 112.929 114.554 -0.000 0.000 2.950 221 T HA 0.319 4.676 4.350 0.010 0.000 0.288 221 T C 1.263 175.998 174.700 0.059 0.000 1.035 221 T CA -0.921 61.198 62.100 0.031 0.000 1.028 221 T CB 1.118 70.002 68.868 0.027 0.000 1.109 221 T HN 0.369 nan 8.240 nan 0.000 0.514 222 M N 0.856 120.504 119.600 0.080 0.000 2.358 222 M HA 0.056 4.543 4.480 0.010 0.000 0.264 222 M C 1.796 178.173 176.300 0.129 0.000 1.064 222 M CA 1.607 56.963 55.300 0.093 0.000 1.093 222 M CB -0.512 32.144 32.600 0.094 0.000 1.401 222 M HN 0.861 nan 8.290 nan 0.000 0.440 223 A N -0.922 121.995 122.820 0.162 0.000 2.308 223 A HA 0.026 4.352 4.320 0.010 0.000 0.217 223 A C 1.122 178.868 177.584 0.271 0.000 1.216 223 A CA 0.336 52.505 52.037 0.220 0.000 0.864 223 A CB -0.360 18.787 19.000 0.245 0.000 0.902 223 A HN 0.420 nan 8.150 nan 0.000 0.499 224 D N 1.299 121.811 120.400 0.186 0.000 2.154 224 D HA -0.175 4.471 4.640 0.010 0.000 0.190 224 D C -0.615 175.822 176.300 0.228 0.000 1.003 224 D CA 1.967 56.066 54.000 0.164 0.000 0.849 224 D CB -1.432 39.398 40.800 0.050 0.000 0.942 224 D HN 0.309 nan 8.370 nan 0.000 0.446 225 P HA -0.133 nan 4.420 nan 0.000 0.217 225 P C 1.674 179.028 177.300 0.090 0.000 1.148 225 P CA 1.040 64.204 63.100 0.108 0.000 0.834 225 P CB -0.290 31.461 31.700 0.084 0.000 0.783 226 I N -6.843 113.765 120.570 0.064 0.000 3.564 226 I HA 0.113 4.289 4.170 0.010 0.000 0.294 226 I C 0.288 176.285 176.117 -0.199 0.000 1.289 226 I CA 0.213 61.455 61.300 -0.096 0.000 1.325 226 I CB -0.604 37.237 38.000 -0.266 0.000 1.039 226 I HN -0.295 nan 8.210 nan 0.000 0.474 227 F N 1.977 121.890 119.950 -0.062 0.000 2.377 227 F HA 0.269 4.802 4.527 0.010 0.000 0.328 227 F C 1.411 177.197 175.800 -0.023 0.000 1.094 227 F CA -0.310 57.663 58.000 -0.044 0.000 1.093 227 F CB 0.754 39.738 39.000 -0.026 0.000 1.214 227 F HN -0.068 nan 8.300 nan 0.000 0.518 228 D N 0.767 121.260 120.400 0.155 0.000 2.137 228 D HA -0.001 4.645 4.640 0.010 0.000 0.202 228 D C 0.045 176.405 176.300 0.100 0.000 0.970 228 D CA 1.363 55.418 54.000 0.091 0.000 0.837 228 D CB 0.313 41.148 40.800 0.058 0.000 0.981 228 D HN 0.028 nan 8.370 nan 0.000 0.475 229 V N 1.241 121.234 119.914 0.131 0.000 2.487 229 V HA 0.284 4.411 4.120 0.010 0.000 0.298 229 V C -0.505 175.617 176.094 0.047 0.000 1.028 229 V CA -0.760 61.585 62.300 0.075 0.000 0.860 229 V CB 2.108 33.962 31.823 0.051 0.000 0.991 229 V HN -0.146 nan 8.190 nan 0.000 0.427 230 K N 5.058 125.463 120.400 0.009 0.000 2.323 230 K HA 0.758 5.084 4.320 0.010 0.000 0.259 230 K C -1.127 175.445 176.600 -0.046 0.000 0.947 230 K CA -0.168 56.091 56.287 -0.047 0.000 0.819 230 K CB 2.004 34.486 32.500 -0.029 0.000 1.109 230 K HN 0.557 nan 8.250 nan 0.000 0.429 231 I N 4.093 124.620 120.570 -0.072 0.000 2.478 231 I HA 0.364 4.540 4.170 0.010 0.000 0.287 231 I C -0.798 175.282 176.117 -0.061 0.000 1.042 231 I CA -0.887 60.380 61.300 -0.055 0.000 1.067 231 I CB 1.472 39.442 38.000 -0.051 0.000 1.233 231 I HN 0.350 nan 8.210 nan 0.000 0.431 232 I N 5.018 125.561 120.570 -0.045 0.000 2.321 232 I HA 0.746 4.922 4.170 0.010 0.000 0.291 232 I C 0.607 176.702 176.117 -0.037 0.000 0.998 232 I CA 0.126 61.401 61.300 -0.042 0.000 1.227 232 I CB 0.778 38.760 38.000 -0.030 0.000 1.368 232 I HN 0.835 nan 8.210 nan 0.000 0.466 233 G N 6.400 115.175 108.800 -0.041 0.000 2.320 233 G HA2 0.120 4.087 3.960 0.010 0.000 0.297 233 G HA3 0.120 4.087 3.960 0.010 0.000 0.297 233 G C -1.323 173.550 174.900 -0.045 0.000 1.344 233 G CA -0.987 44.090 45.100 -0.038 0.000 0.851 233 G HN 0.389 nan 8.290 nan 0.000 0.567 234 K N 0.445 120.819 120.400 -0.043 0.000 2.298 234 K HA 0.497 4.823 4.320 0.010 0.000 0.280 234 K C 1.439 178.004 176.600 -0.057 0.000 1.032 234 K CA 0.204 56.461 56.287 -0.050 0.000 0.958 234 K CB 1.818 34.292 32.500 -0.044 0.000 0.978 234 K HN 0.653 nan 8.250 nan 0.000 0.472 235 A N 3.336 126.112 122.820 -0.074 0.000 1.883 235 A HA -0.152 4.174 4.320 0.010 0.000 0.217 235 A C 2.118 179.655 177.584 -0.079 0.000 1.186 235 A CA 2.125 54.108 52.037 -0.090 0.000 0.624 235 A CB -1.086 17.837 19.000 -0.130 0.000 0.822 235 A HN 0.945 nan 8.150 nan 0.000 0.444 236 G N -1.010 107.749 108.800 -0.069 0.000 2.535 236 G HA2 -0.097 3.869 3.960 0.010 0.000 0.218 236 G HA3 -0.097 3.869 3.960 0.010 0.000 0.218 236 G C 1.308 176.192 174.900 -0.026 0.000 1.122 236 G CA 1.032 46.108 45.100 -0.040 0.000 0.769 236 G HN 0.717 nan 8.290 nan 0.000 0.549 237 E N -0.641 119.540 120.200 -0.032 0.000 2.244 237 E HA 0.079 4.436 4.350 0.010 0.000 0.196 237 E C 2.526 179.111 176.600 -0.026 0.000 0.939 237 E CA 0.037 56.422 56.400 -0.025 0.000 0.884 237 E CB 0.222 29.907 29.700 -0.025 0.000 0.850 237 E HN 0.260 nan 8.360 nan 0.000 0.481 238 V N 2.083 121.976 119.914 -0.034 0.000 2.283 238 V HA -0.209 3.917 4.120 0.010 0.000 0.243 238 V C 2.389 178.464 176.094 -0.031 0.000 1.039 238 V CA 1.308 63.588 62.300 -0.033 0.000 1.016 238 V CB -0.503 31.296 31.823 -0.041 0.000 0.650 238 V HN 0.217 nan 8.190 nan 0.000 0.449 239 L N 0.766 121.966 121.223 -0.038 0.000 1.971 239 L HA -0.154 4.192 4.340 0.010 0.000 0.215 239 L C 0.282 177.142 176.870 -0.017 0.000 1.072 239 L CA 2.153 56.973 54.840 -0.033 0.000 0.758 239 L CB -2.157 39.875 42.059 -0.045 0.000 0.889 239 L HN 0.362 nan 8.230 nan 0.000 0.433 240 P HA -0.182 nan 4.420 nan 0.000 0.219 240 P C 1.120 178.416 177.300 -0.007 0.000 1.146 240 P CA 1.532 64.631 63.100 -0.002 0.000 0.808 240 P CB -0.039 31.662 31.700 0.002 0.000 0.779 241 K N -0.554 119.840 120.400 -0.011 0.000 2.167 241 K HA 0.049 4.376 4.320 0.010 0.000 0.203 241 K C 2.319 178.912 176.600 -0.010 0.000 1.052 241 K CA 0.775 57.055 56.287 -0.011 0.000 0.956 241 K CB -0.320 32.172 32.500 -0.013 0.000 0.735 241 K HN 0.172 nan 8.250 nan 0.000 0.451 242 I N 0.902 121.464 120.570 -0.012 0.000 2.252 242 I HA -0.253 3.923 4.170 0.010 0.000 0.245 242 I C 2.145 178.257 176.117 -0.008 0.000 1.102 242 I CA 1.008 62.302 61.300 -0.011 0.000 1.385 242 I CB -0.236 37.755 38.000 -0.015 0.000 1.064 242 I HN -0.093 nan 8.210 nan 0.000 0.414 243 V N 0.482 120.392 119.914 -0.007 0.000 2.343 243 V HA -0.224 3.903 4.120 0.010 0.000 0.247 243 V C 2.480 178.572 176.094 -0.003 0.000 1.051 243 V CA 1.624 63.922 62.300 -0.003 0.000 1.036 243 V CB -0.644 31.180 31.823 0.002 0.000 0.654 243 V HN 0.390 nan 8.190 nan 0.000 0.451 244 E N 0.070 120.267 120.200 -0.005 0.000 2.077 244 E HA -0.247 4.109 4.350 0.010 0.000 0.193 244 E C 2.235 178.832 176.600 -0.005 0.000 0.989 244 E CA 1.415 57.812 56.400 -0.005 0.000 0.800 244 E CB -0.143 29.553 29.700 -0.007 0.000 0.746 244 E HN 0.658 nan 8.360 nan 0.000 0.452 245 E N 0.520 120.717 120.200 -0.005 0.000 2.150 245 E HA -0.097 4.259 4.350 0.010 0.000 0.193 245 E C 2.018 178.617 176.600 -0.002 0.000 0.985 245 E CA 0.574 56.971 56.400 -0.004 0.000 0.814 245 E CB 0.021 29.719 29.700 -0.004 0.000 0.752 245 E HN 0.000 nan 8.360 nan 0.000 0.466 246 V N 0.748 120.661 119.914 -0.002 0.000 2.307 246 V HA -0.218 3.909 4.120 0.010 0.000 0.245 246 V C 2.158 178.251 176.094 -0.001 0.000 1.045 246 V CA 1.995 64.295 62.300 -0.001 0.000 1.024 246 V CB -0.412 31.410 31.823 -0.001 0.000 0.651 246 V HN 0.222 nan 8.190 nan 0.000 0.449 247 K N -0.089 120.310 120.400 -0.001 0.000 2.057 247 K HA -0.214 4.112 4.320 0.010 0.000 0.207 247 K C 2.397 178.995 176.600 -0.002 0.000 1.049 247 K CA 1.665 57.951 56.287 -0.001 0.000 0.931 247 K CB -0.270 32.229 32.500 -0.002 0.000 0.714 247 K HN 0.308 nan 8.250 nan 0.000 0.440 248 R N 1.391 121.889 120.500 -0.002 0.000 2.082 248 R HA -0.147 4.199 4.340 0.010 0.000 0.234 248 R C 2.300 178.599 176.300 -0.001 0.000 1.136 248 R CA 1.475 57.574 56.100 -0.002 0.000 0.935 248 R CB -0.489 29.809 30.300 -0.003 0.000 0.842 248 R HN 0.106 nan 8.270 nan 0.000 0.430 249 L N 0.307 121.530 121.223 -0.001 0.000 2.064 249 L HA -0.279 4.068 4.340 0.010 0.000 0.216 249 L C 2.826 179.696 176.870 0.000 0.000 1.077 249 L CA 1.880 56.719 54.840 -0.000 0.000 0.766 249 L CB -0.427 41.633 42.059 0.001 0.000 0.890 249 L HN 0.295 nan 8.230 nan 0.000 0.435 250 R N -1.273 119.227 120.500 0.000 0.000 2.093 250 R HA -0.084 4.262 4.340 0.010 0.000 0.224 250 R C 2.593 178.893 176.300 -0.000 0.000 1.101 250 R CA 1.262 57.363 56.100 0.000 0.000 0.979 250 R CB -0.271 30.030 30.300 0.001 0.000 0.877 250 R HN 0.267 nan 8.270 nan 0.000 0.441 251 S N 0.470 116.170 115.700 -0.001 0.000 2.325 251 S HA -0.087 4.389 4.470 0.010 0.000 0.213 251 S C 1.044 175.643 174.600 -0.001 0.000 1.031 251 S CA 1.322 59.522 58.200 -0.001 0.000 0.984 251 S CB -0.121 63.078 63.200 -0.002 0.000 0.939 251 S HN 0.423 nan 8.310 nan 0.000 0.438 252 E N 0.000 120.199 120.200 -0.001 0.000 2.725 252 E HA 0.000 4.356 4.350 0.010 0.000 0.291 252 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 252 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440