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 2bdz_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPESIDWREK GAVTPVKNQN PcGSCWAFST VATIEGINKI ITGQLISLSE DATA SEQUENCE QELLDcERRS HGcDGGYQTT SLQYVVDNGV HTEREYPYEK KQGRcRAKDK DATA SEQUENCE KGPKVYITGY KYVPANDEIS LIQAIANQPV SVVTDSRGRG FQFYKGGIYE DATA SEQUENCE GPcGTNTDHA VTAVGYGKTY LLLKNSWGPN WGEKGYIRIK RASGRSKGTc DATA SEQUENCE GVYTSSFFPI KG 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.933 175.900 0.055 0.000 1.272 1 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 1 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 2 P HA 0.155 nan 4.420 nan 0.000 0.272 2 P C 0.353 177.791 177.300 0.229 0.000 1.223 2 P CA -0.082 63.074 63.100 0.094 0.000 0.784 2 P CB 1.662 33.367 31.700 0.009 0.000 0.923 3 E N 0.587 120.844 120.200 0.095 0.000 2.118 3 E HA -0.115 4.237 4.350 0.004 0.000 0.195 3 E C 0.318 177.031 176.600 0.189 0.000 0.992 3 E CA 0.999 57.488 56.400 0.148 0.000 0.804 3 E CB 0.134 29.860 29.700 0.042 0.000 0.741 3 E HN 0.609 nan 8.360 nan 0.000 0.458 4 S N -1.270 114.408 115.700 -0.037 0.000 2.607 4 S HA 0.602 5.075 4.470 0.004 0.000 0.273 4 S C -0.845 173.420 174.600 -0.557 0.000 1.148 4 S CA -1.077 56.911 58.200 -0.354 0.000 0.833 4 S CB 1.980 65.050 63.200 -0.217 0.000 1.130 4 S HN 0.172 nan 8.310 nan 0.000 0.470 5 I N 0.908 120.972 120.570 -0.843 0.000 2.841 5 I HA 0.525 4.698 4.170 0.004 0.000 0.298 5 I C -2.189 173.588 176.117 -0.566 0.000 1.304 5 I CA -0.313 60.561 61.300 -0.710 0.000 1.019 5 I CB 2.188 39.694 38.000 -0.824 0.000 1.282 5 I HN 0.848 nan 8.210 nan 0.000 0.432 6 D N 5.284 125.401 120.400 -0.473 0.000 2.473 6 D HA 0.223 4.866 4.640 0.004 0.000 0.253 6 D C -0.046 176.091 176.300 -0.272 0.000 1.233 6 D CA -0.250 53.584 54.000 -0.277 0.000 0.908 6 D CB 0.879 41.578 40.800 -0.167 0.000 1.170 6 D HN 0.494 nan 8.370 nan 0.000 0.558 7 W N 2.694 123.965 121.300 -0.048 0.000 2.525 7 W HA -0.009 4.652 4.660 0.003 0.000 0.259 7 W C 2.192 178.707 176.519 -0.007 0.000 1.253 7 W CA -0.026 57.308 57.345 -0.018 0.000 1.262 7 W CB 0.281 29.744 29.460 0.007 0.000 1.122 7 W HN 0.297 nan 8.180 nan 0.000 0.607 8 R N 0.019 120.616 120.500 0.161 0.000 2.070 8 R HA -0.161 4.182 4.340 0.004 0.000 0.233 8 R C 2.126 178.456 176.300 0.049 0.000 1.137 8 R CA 1.793 57.945 56.100 0.087 0.000 0.945 8 R CB -1.066 29.219 30.300 -0.024 0.000 0.845 8 R HN 0.051 nan 8.270 nan 0.000 0.430 9 E N 1.360 121.553 120.200 -0.011 0.000 2.110 9 E HA -0.151 4.201 4.350 0.004 0.000 0.193 9 E C 1.505 178.098 176.600 -0.012 0.000 0.988 9 E CA 1.304 57.685 56.400 -0.031 0.000 0.804 9 E CB -0.070 29.583 29.700 -0.078 0.000 0.745 9 E HN 0.358 nan 8.360 nan 0.000 0.458 10 K N -1.286 119.112 120.400 -0.003 0.000 2.525 10 K HA 0.111 4.434 4.320 0.004 0.000 0.192 10 K C 1.326 178.017 176.600 0.151 0.000 1.029 10 K CA 0.533 56.852 56.287 0.054 0.000 1.029 10 K CB 0.177 32.686 32.500 0.015 0.000 0.814 10 K HN 0.401 nan 8.250 nan 0.000 0.503 11 G N 1.019 109.899 108.800 0.134 0.000 2.147 11 G HA2 -0.304 3.659 3.960 0.004 0.000 0.244 11 G HA3 -0.304 3.659 3.960 0.004 0.000 0.244 11 G C 0.494 175.478 174.900 0.140 0.000 1.005 11 G CA 0.258 45.429 45.100 0.118 0.000 0.713 11 G HN 0.412 nan 8.290 nan 0.000 0.515 12 A N -0.874 122.069 122.820 0.204 0.000 2.465 12 A HA 0.707 5.030 4.320 0.004 0.000 0.255 12 A C 0.520 178.167 177.584 0.104 0.000 1.274 12 A CA 0.724 52.847 52.037 0.142 0.000 0.920 12 A CB 0.719 19.801 19.000 0.136 0.000 1.033 12 A HN 1.063 nan 8.150 nan 0.000 0.516 13 V N 1.168 121.162 119.914 0.133 0.000 2.577 13 V HA 0.416 4.538 4.120 0.004 0.000 0.303 13 V C 0.383 176.548 176.094 0.118 0.000 1.042 13 V CA -0.295 62.087 62.300 0.137 0.000 0.872 13 V CB 1.656 33.605 31.823 0.210 0.000 0.998 13 V HN 0.489 nan 8.190 nan 0.000 0.423 14 T N 3.124 117.734 114.554 0.093 0.000 2.847 14 T HA 0.558 4.911 4.350 0.004 0.000 0.279 14 T C -2.498 172.262 174.700 0.100 0.000 0.984 14 T CA -1.813 60.333 62.100 0.077 0.000 0.988 14 T CB 1.076 69.970 68.868 0.043 0.000 1.040 14 T HN 0.433 nan 8.240 nan 0.000 0.528 15 P HA 0.120 nan 4.420 nan 0.000 0.267 15 P C -0.291 177.048 177.300 0.065 0.000 1.195 15 P CA -0.402 62.753 63.100 0.091 0.000 0.773 15 P CB 0.163 31.904 31.700 0.069 0.000 0.837 16 V N 3.266 123.210 119.914 0.051 0.000 2.763 16 V HA -0.035 4.088 4.120 0.004 0.000 0.306 16 V C 0.920 177.011 176.094 -0.004 0.000 1.059 16 V CA 0.753 63.034 62.300 -0.032 0.000 1.138 16 V CB -0.237 31.540 31.823 -0.076 0.000 0.940 16 V HN 0.499 nan 8.190 nan 0.000 0.489 17 K N 3.031 123.418 120.400 -0.020 0.000 2.280 17 K HA 0.481 4.804 4.320 0.004 0.000 0.234 17 K C -0.470 176.067 176.600 -0.104 0.000 1.028 17 K CA -1.004 55.285 56.287 0.004 0.000 0.882 17 K CB 1.022 33.612 32.500 0.149 0.000 1.194 17 K HN 0.519 nan 8.250 nan 0.000 0.458 18 N N 1.861 120.489 118.700 -0.120 0.000 2.531 18 N HA 0.021 4.764 4.740 0.004 0.000 0.268 18 N C 0.150 175.477 175.510 -0.306 0.000 1.023 18 N CA -0.182 52.766 53.050 -0.170 0.000 0.896 18 N CB 1.436 39.907 38.487 -0.027 0.000 1.233 18 N HN 0.663 nan 8.380 nan 0.000 0.512 19 Q N 1.447 120.853 119.800 -0.657 0.000 2.297 19 Q HA 0.049 4.391 4.340 0.004 0.000 0.204 19 Q C -0.291 175.723 176.000 0.024 0.000 0.962 19 Q CA 0.556 55.964 55.803 -0.659 0.000 0.879 19 Q CB -0.010 28.148 28.738 -0.966 0.000 0.947 19 Q HN 0.310 nan 8.270 nan 0.000 0.462 20 N N 2.902 121.576 118.700 -0.043 0.000 2.441 20 N HA 0.028 4.770 4.740 0.004 0.000 0.251 20 N C -1.911 173.617 175.510 0.029 0.000 1.242 20 N CA -1.043 51.983 53.050 -0.041 0.000 0.898 20 N CB 0.787 39.193 38.487 -0.135 0.000 1.100 20 N HN 0.222 nan 8.380 nan 0.000 0.443 21 P HA 0.107 nan 4.420 nan 0.000 0.261 21 P C 0.134 177.423 177.300 -0.018 0.000 1.352 21 P CA -0.146 62.924 63.100 -0.049 0.000 0.891 21 P CB -0.084 31.583 31.700 -0.055 0.000 1.383 22 c N 1.119 119.745 118.600 0.042 0.000 2.576 22 c HA 0.593 5.166 4.570 0.004 0.000 0.401 22 c C 1.679 175.834 174.090 0.109 0.000 1.314 22 c CA -0.137 56.243 56.329 0.085 0.000 1.855 22 c CB -1.162 41.426 42.510 0.129 0.000 2.537 22 c HN 0.389 nan 8.230 nan 0.000 0.578 23 G N 4.846 113.709 108.800 0.105 0.000 3.284 23 G HA2 0.244 4.207 3.960 0.004 0.000 0.251 23 G HA3 0.244 4.207 3.960 0.004 0.000 0.251 23 G C 0.767 175.805 174.900 0.231 0.000 0.913 23 G CA 0.346 45.525 45.100 0.132 0.000 1.947 23 G HN 1.148 nan 8.290 nan 0.000 0.635 24 S N -0.981 114.834 115.700 0.193 0.000 2.562 24 S HA 0.011 4.484 4.470 0.004 0.000 0.246 24 S C 1.995 176.544 174.600 -0.084 0.000 1.056 24 S CA 0.032 58.263 58.200 0.052 0.000 1.042 24 S CB -0.824 62.402 63.200 0.043 0.000 0.822 24 S HN 0.729 nan 8.310 nan 0.000 0.465 25 C N 0.929 120.297 119.300 0.114 0.000 2.403 25 C HA -0.116 4.346 4.460 0.004 0.000 0.277 25 C C 2.715 177.718 174.990 0.023 0.000 1.248 25 C CA 0.718 59.794 59.018 0.096 0.000 1.762 25 C CB -2.051 25.800 27.740 0.185 0.000 2.014 25 C HN 0.892 nan 8.230 nan 0.000 0.486 26 W N 2.667 123.983 121.300 0.026 0.000 2.321 26 W HA -0.114 4.549 4.660 0.005 0.000 0.306 26 W C 2.235 178.722 176.519 -0.053 0.000 1.217 26 W CA 1.764 59.083 57.345 -0.044 0.000 1.257 26 W CB -1.658 27.744 29.460 -0.098 0.000 1.145 26 W HN 0.504 nan 8.180 nan 0.000 0.509 27 A N 0.716 122.969 122.820 -0.946 0.000 1.897 27 A HA -0.042 4.281 4.320 0.004 0.000 0.215 27 A C 1.911 179.149 177.584 -0.576 0.000 1.181 27 A CA 1.417 52.870 52.037 -0.974 0.000 0.620 27 A CB -1.363 16.750 19.000 -1.479 0.000 0.821 27 A HN 0.195 nan 8.150 nan 0.000 0.443 28 F N 0.159 119.837 119.950 -0.453 0.000 2.102 28 F HA -0.145 4.384 4.527 0.004 0.000 0.298 28 F C 2.985 178.647 175.800 -0.230 0.000 1.105 28 F CA 1.597 59.404 58.000 -0.322 0.000 1.239 28 F CB -0.626 38.193 39.000 -0.301 0.000 0.991 28 F HN 0.248 nan 8.300 nan 0.000 0.474 29 S N -0.606 115.081 115.700 -0.022 0.000 2.353 29 S HA -0.217 4.256 4.470 0.004 0.000 0.222 29 S C 2.198 176.775 174.600 -0.039 0.000 1.035 29 S CA 2.218 60.397 58.200 -0.036 0.000 1.025 29 S CB -0.628 62.555 63.200 -0.027 0.000 0.902 29 S HN 0.390 nan 8.310 nan 0.000 0.440 30 T N 1.599 116.116 114.554 -0.062 0.000 2.674 30 T HA -0.063 4.289 4.350 0.004 0.000 0.265 30 T C 1.852 176.499 174.700 -0.090 0.000 1.039 30 T CA 1.541 63.604 62.100 -0.062 0.000 1.150 30 T CB -0.580 68.251 68.868 -0.061 0.000 0.864 30 T HN 0.255 nan 8.240 nan 0.000 0.427 31 V N 1.692 121.507 119.914 -0.165 0.000 2.332 31 V HA -0.205 3.918 4.120 0.004 0.000 0.248 31 V C 2.841 178.867 176.094 -0.114 0.000 1.055 31 V CA 1.762 63.956 62.300 -0.177 0.000 1.038 31 V CB -1.148 30.491 31.823 -0.307 0.000 0.651 31 V HN 0.545 nan 8.190 nan 0.000 0.450 32 A N 0.518 123.284 122.820 -0.089 0.000 1.972 32 A HA -0.231 4.092 4.320 0.004 0.000 0.219 32 A C 2.499 180.063 177.584 -0.034 0.000 1.169 32 A CA 2.483 54.494 52.037 -0.044 0.000 0.635 32 A CB -0.894 18.096 19.000 -0.017 0.000 0.810 32 A HN 0.665 nan 8.150 nan 0.000 0.446 33 T N -1.575 112.963 114.554 -0.026 0.000 2.777 33 T HA -0.088 4.264 4.350 0.004 0.000 0.266 33 T C 1.771 176.455 174.700 -0.027 0.000 1.040 33 T CA 1.271 63.363 62.100 -0.013 0.000 1.141 33 T CB -0.435 68.458 68.868 0.042 0.000 0.868 33 T HN 0.210 nan 8.240 nan 0.000 0.444 34 I N 2.166 122.719 120.570 -0.028 0.000 2.142 34 I HA -0.119 4.054 4.170 0.004 0.000 0.240 34 I C 2.612 178.705 176.117 -0.040 0.000 1.078 34 I CA 1.464 62.747 61.300 -0.029 0.000 1.343 34 I CB -1.514 36.461 38.000 -0.041 0.000 1.046 34 I HN 0.414 nan 8.210 nan 0.000 0.405 35 E N 0.944 121.116 120.200 -0.048 0.000 2.097 35 E HA -0.203 4.150 4.350 0.004 0.000 0.196 35 E C 2.327 178.899 176.600 -0.046 0.000 1.000 35 E CA 1.435 57.812 56.400 -0.039 0.000 0.804 35 E CB -0.433 29.248 29.700 -0.032 0.000 0.740 35 E HN 0.623 nan 8.360 nan 0.000 0.454 36 G N 1.004 109.760 108.800 -0.075 0.000 2.404 36 G HA2 -0.245 3.717 3.960 0.004 0.000 0.215 36 G HA3 -0.245 3.717 3.960 0.004 0.000 0.215 36 G C 1.591 176.378 174.900 -0.189 0.000 1.174 36 G CA 0.573 45.583 45.100 -0.150 0.000 0.780 36 G HN 0.175 nan 8.290 nan 0.000 0.537 37 I N 1.059 121.547 120.570 -0.136 0.000 2.439 37 I HA -0.013 4.160 4.170 0.004 0.000 0.251 37 I C 2.236 178.320 176.117 -0.055 0.000 1.139 37 I CA 1.064 62.300 61.300 -0.107 0.000 1.438 37 I CB -0.297 37.683 38.000 -0.034 0.000 1.085 37 I HN 0.173 nan 8.210 nan 0.000 0.427 38 N N 0.981 119.661 118.700 -0.033 0.000 2.069 38 N HA -0.307 4.435 4.740 0.004 0.000 0.191 38 N C 1.936 177.441 175.510 -0.008 0.000 1.031 38 N CA 1.974 55.018 53.050 -0.009 0.000 0.852 38 N CB -0.231 38.254 38.487 -0.004 0.000 1.018 38 N HN 0.280 nan 8.380 nan 0.000 0.423 39 K N 0.589 120.978 120.400 -0.018 0.000 2.026 39 K HA -0.010 4.313 4.320 0.004 0.000 0.208 39 K C 1.903 178.506 176.600 0.006 0.000 1.048 39 K CA 1.377 57.666 56.287 0.002 0.000 0.929 39 K CB -0.566 31.942 32.500 0.012 0.000 0.713 39 K HN 0.330 nan 8.250 nan 0.000 0.439 40 I N 0.496 121.044 120.570 -0.037 0.000 2.208 40 I HA -0.269 3.903 4.170 0.004 0.000 0.245 40 I C 1.820 177.944 176.117 0.012 0.000 1.097 40 I CA 0.868 62.155 61.300 -0.021 0.000 1.363 40 I CB -0.207 37.711 38.000 -0.136 0.000 1.051 40 I HN 0.202 nan 8.210 nan 0.000 0.413 41 I N 0.014 120.586 120.570 0.003 0.000 2.494 41 I HA -0.118 4.054 4.170 0.004 0.000 0.250 41 I C 2.528 178.659 176.117 0.024 0.000 1.112 41 I CA 1.871 63.182 61.300 0.018 0.000 1.438 41 I CB -1.441 36.571 38.000 0.019 0.000 1.111 41 I HN 0.347 nan 8.210 nan 0.000 0.431 42 T N -2.833 111.735 114.554 0.023 0.000 3.001 42 T HA 0.335 4.688 4.350 0.004 0.000 0.251 42 T C 1.555 176.271 174.700 0.028 0.000 1.040 42 T CA 0.644 62.759 62.100 0.026 0.000 0.985 42 T CB 0.620 69.504 68.868 0.027 0.000 1.011 42 T HN 0.422 nan 8.240 nan 0.000 0.509 43 G N 1.229 110.048 108.800 0.031 0.000 2.179 43 G HA2 -0.230 3.733 3.960 0.004 0.000 0.260 43 G HA3 -0.230 3.733 3.960 0.004 0.000 0.260 43 G C -0.195 174.725 174.900 0.034 0.000 0.977 43 G CA 0.094 45.216 45.100 0.036 0.000 0.641 43 G HN 0.686 nan 8.290 nan 0.000 0.533 44 Q N -0.538 119.280 119.800 0.029 0.000 2.307 44 Q HA 0.682 5.025 4.340 0.004 0.000 0.262 44 Q C -0.697 175.319 176.000 0.026 0.000 0.961 44 Q CA -0.844 54.976 55.803 0.028 0.000 0.882 44 Q CB 2.343 31.097 28.738 0.026 0.000 1.264 44 Q HN 0.240 nan 8.270 nan 0.000 0.446 45 L N 4.520 125.761 121.223 0.030 0.000 2.277 45 L HA 0.513 4.856 4.340 0.004 0.000 0.284 45 L C -1.498 175.387 176.870 0.025 0.000 1.028 45 L CA -0.519 54.339 54.840 0.028 0.000 0.835 45 L CB 0.884 42.967 42.059 0.040 0.000 1.215 45 L HN 0.570 nan 8.230 nan 0.000 0.425 46 I N 3.058 123.638 120.570 0.017 0.000 2.498 46 I HA 0.458 4.631 4.170 0.004 0.000 0.290 46 I C -0.283 175.836 176.117 0.004 0.000 1.032 46 I CA -0.000 61.309 61.300 0.015 0.000 1.073 46 I CB 2.294 40.305 38.000 0.017 0.000 1.251 46 I HN 0.500 nan 8.210 nan 0.000 0.426 47 S N 7.174 122.877 115.700 0.005 0.000 2.488 47 S HA 0.485 4.957 4.470 0.004 0.000 0.278 47 S C 0.002 174.588 174.600 -0.024 0.000 1.259 47 S CA -0.265 57.928 58.200 -0.011 0.000 1.061 47 S CB -0.176 63.023 63.200 -0.001 0.000 0.910 47 S HN 0.447 nan 8.310 nan 0.000 0.491 48 L N 1.888 123.075 121.223 -0.059 0.000 2.397 48 L HA 0.548 4.890 4.340 0.004 0.000 0.266 48 L C 0.691 177.482 176.870 -0.132 0.000 1.040 48 L CA -0.740 54.057 54.840 -0.072 0.000 0.800 48 L CB 0.875 42.885 42.059 -0.083 0.000 1.324 48 L HN 0.454 nan 8.230 nan 0.000 0.469 49 S N -0.621 114.996 115.700 -0.139 0.000 2.415 49 S HA 0.162 4.635 4.470 0.004 0.000 0.313 49 S C 0.556 174.923 174.600 -0.389 0.000 1.067 49 S CA -0.545 57.526 58.200 -0.215 0.000 1.099 49 S CB 0.405 63.518 63.200 -0.144 0.000 0.991 49 S HN 0.577 nan 8.310 nan 0.000 0.491 50 E N 2.822 122.697 120.200 -0.541 0.000 2.110 50 E HA -0.163 4.190 4.350 0.004 0.000 0.193 50 E C 1.870 178.149 176.600 -0.535 0.000 0.988 50 E CA 1.096 57.042 56.400 -0.757 0.000 0.804 50 E CB -0.095 28.728 29.700 -1.462 0.000 0.745 50 E HN 0.692 nan 8.360 nan 0.000 0.458 51 Q N 0.842 120.424 119.800 -0.364 0.000 2.135 51 Q HA -0.226 4.117 4.340 0.004 0.000 0.204 51 Q C 1.962 177.546 176.000 -0.693 0.000 0.981 51 Q CA 1.951 57.549 55.803 -0.340 0.000 0.856 51 Q CB -0.118 28.511 28.738 -0.182 0.000 0.902 51 Q HN 0.431 nan 8.270 nan 0.000 0.425 52 E N -0.573 119.014 120.200 -1.020 0.000 2.038 52 E HA -0.209 4.144 4.350 0.004 0.000 0.195 52 E C 1.906 178.194 176.600 -0.519 0.000 1.000 52 E CA 1.323 57.202 56.400 -0.869 0.000 0.803 52 E CB -0.235 29.173 29.700 -0.487 0.000 0.750 52 E HN 0.447 nan 8.360 nan 0.000 0.448 53 L N 0.403 121.301 121.223 -0.541 0.000 2.012 53 L HA -0.223 4.120 4.340 0.004 0.000 0.210 53 L C 2.735 179.465 176.870 -0.234 0.000 1.073 53 L CA 0.825 55.346 54.840 -0.533 0.000 0.748 53 L CB -0.516 41.234 42.059 -0.514 0.000 0.891 53 L HN 0.310 nan 8.230 nan 0.000 0.431 54 L N 0.097 121.151 121.223 -0.281 0.000 1.990 54 L HA -0.292 4.051 4.340 0.004 0.000 0.213 54 L C 2.018 178.905 176.870 0.027 0.000 1.072 54 L CA 2.091 56.907 54.840 -0.040 0.000 0.755 54 L CB -0.679 41.332 42.059 -0.080 0.000 0.889 54 L HN 0.251 nan 8.230 nan 0.000 0.432 55 D N -1.735 118.628 120.400 -0.063 0.000 2.234 55 D HA -0.069 4.574 4.640 0.004 0.000 0.205 55 D C 1.996 178.311 176.300 0.025 0.000 0.962 55 D CA 1.442 55.451 54.000 0.015 0.000 0.855 55 D CB -0.116 40.736 40.800 0.085 0.000 0.951 55 D HN 0.459 nan 8.370 nan 0.000 0.500 56 c N 0.020 118.589 118.600 -0.052 0.000 3.097 56 c HA 0.176 4.748 4.570 0.004 0.000 0.335 56 c C 0.979 175.046 174.090 -0.039 0.000 1.283 56 c CA -0.615 55.714 56.329 -0.000 0.000 1.778 56 c CB 0.743 43.300 42.510 0.079 0.000 2.365 56 c HN 0.103 nan 8.230 nan 0.000 0.627 57 E N 2.285 122.373 120.200 -0.186 0.000 1.998 57 E HA 0.210 4.562 4.350 0.004 0.000 0.257 57 E C 0.051 176.614 176.600 -0.061 0.000 1.038 57 E CA 0.055 56.391 56.400 -0.107 0.000 0.869 57 E CB 0.069 29.667 29.700 -0.170 0.000 1.135 57 E HN 0.529 nan 8.360 nan 0.000 0.430 58 R N 2.593 123.072 120.500 -0.035 0.000 2.609 58 R HA 0.255 4.598 4.340 0.004 0.000 0.326 58 R C 1.415 177.657 176.300 -0.097 0.000 1.090 58 R CA -0.131 55.931 56.100 -0.063 0.000 1.072 58 R CB 0.550 30.849 30.300 -0.000 0.000 1.330 58 R HN 0.196 nan 8.270 nan 0.000 0.572 59 R N 0.060 120.480 120.500 -0.134 0.000 2.100 59 R HA 0.104 4.446 4.340 0.004 0.000 0.220 59 R C 0.558 176.652 176.300 -0.345 0.000 1.091 59 R CA 0.546 56.554 56.100 -0.153 0.000 0.986 59 R CB 0.214 30.445 30.300 -0.115 0.000 0.888 59 R HN 0.008 nan 8.270 nan 0.000 0.444 60 S N 0.423 115.793 115.700 -0.549 0.000 2.600 60 S HA 0.063 4.536 4.470 0.004 0.000 0.265 60 S C 0.225 174.245 174.600 -0.968 0.000 1.325 60 S CA -0.313 57.214 58.200 -1.122 0.000 1.002 60 S CB 0.476 62.544 63.200 -1.885 0.000 0.921 60 S HN 0.339 nan 8.310 nan 0.000 0.554 61 H N 1.146 119.924 119.070 -0.486 0.000 2.539 61 H HA 0.305 4.864 4.556 0.004 0.000 0.293 61 H C 1.440 176.733 175.328 -0.058 0.000 1.156 61 H CA 0.301 56.225 56.048 -0.206 0.000 1.012 61 H CB -0.684 28.970 29.762 -0.179 0.000 1.600 61 H HN 0.892 nan 8.280 nan 0.000 0.538 62 G N 0.624 109.483 108.800 0.098 0.000 2.622 62 G HA2 -0.406 3.556 3.960 0.004 0.000 0.307 62 G HA3 -0.406 3.556 3.960 0.004 0.000 0.307 62 G C 1.380 176.515 174.900 0.392 0.000 1.226 62 G CA 0.491 45.775 45.100 0.306 0.000 0.997 62 G HN 0.520 nan 8.290 nan 0.000 0.551 63 c N 1.185 119.925 118.600 0.233 0.000 2.522 63 c HA 0.223 4.795 4.570 0.004 0.000 0.271 63 c C 1.771 175.959 174.090 0.163 0.000 1.425 63 c CA 0.916 57.363 56.329 0.197 0.000 1.751 63 c CB -1.008 41.568 42.510 0.110 0.000 1.775 63 c HN 0.546 nan 8.230 nan 0.000 0.557 64 D N 0.496 120.982 120.400 0.145 0.000 2.328 64 D HA 0.306 4.949 4.640 0.004 0.000 0.221 64 D C 1.163 177.513 176.300 0.084 0.000 1.072 64 D CA 0.950 55.003 54.000 0.088 0.000 0.850 64 D CB 0.232 41.058 40.800 0.043 0.000 0.922 64 D HN 0.578 nan 8.370 nan 0.000 0.516 65 G N -0.888 108.001 108.800 0.148 0.000 2.555 65 G HA2 0.321 4.284 3.960 0.004 0.000 0.686 65 G HA3 0.321 4.284 3.960 0.004 0.000 0.686 65 G C -0.128 174.492 174.900 -0.467 0.000 1.275 65 G CA -0.627 44.509 45.100 0.060 0.000 0.871 65 G HN 0.492 nan 8.290 nan 0.000 0.603 66 G N -1.426 106.890 108.800 -0.806 0.000 2.650 66 G HA2 0.803 4.765 3.960 0.004 0.000 0.310 66 G HA3 0.803 4.765 3.960 0.004 0.000 0.310 66 G C -1.782 172.506 174.900 -1.019 0.000 1.270 66 G CA -0.381 43.794 45.100 -1.541 0.000 0.810 66 G HN 1.207 nan 8.290 nan 0.000 0.493 67 Y N -0.218 119.800 120.300 -0.470 0.000 2.499 67 Y HA 0.492 5.045 4.550 0.004 0.000 0.347 67 Y C 1.510 177.298 175.900 -0.186 0.000 0.987 67 Y CA -0.770 57.181 58.100 -0.249 0.000 1.044 67 Y CB 2.357 40.644 38.460 -0.289 0.000 1.245 67 Y HN 0.515 nan 8.280 nan 0.000 0.461 68 Q N 0.192 119.947 119.800 -0.075 0.000 2.083 68 Q HA -0.108 4.235 4.340 0.004 0.000 0.198 68 Q C 1.906 177.574 176.000 -0.554 0.000 0.969 68 Q CA 2.083 57.726 55.803 -0.267 0.000 0.838 68 Q CB -0.042 28.497 28.738 -0.332 0.000 0.900 68 Q HN 0.981 nan 8.270 nan 0.000 0.436 69 T N -1.069 113.074 114.554 -0.685 0.000 2.708 69 T HA -0.189 4.164 4.350 0.004 0.000 0.266 69 T C 2.184 176.617 174.700 -0.445 0.000 1.037 69 T CA 1.766 63.421 62.100 -0.741 0.000 1.146 69 T CB -1.056 67.548 68.868 -0.440 0.000 0.865 69 T HN 0.445 nan 8.240 nan 0.000 0.435 70 T N 1.418 115.830 114.554 -0.237 0.000 2.746 70 T HA -0.146 4.206 4.350 0.004 0.000 0.267 70 T C 2.381 177.051 174.700 -0.050 0.000 1.039 70 T CA 1.779 63.806 62.100 -0.123 0.000 1.142 70 T CB -1.046 67.761 68.868 -0.102 0.000 0.866 70 T HN 0.629 nan 8.240 nan 0.000 0.444 71 S N 2.012 117.695 115.700 -0.030 0.000 2.368 71 S HA 0.050 4.523 4.470 0.004 0.000 0.224 71 S C 2.131 176.737 174.600 0.009 0.000 1.029 71 S CA 0.850 59.108 58.200 0.097 0.000 0.988 71 S CB -0.996 62.380 63.200 0.293 0.000 0.838 71 S HN 0.479 nan 8.310 nan 0.000 0.462 72 L N 0.939 122.051 121.223 -0.185 0.000 2.046 72 L HA -0.099 4.243 4.340 0.004 0.000 0.208 72 L C 3.140 179.941 176.870 -0.114 0.000 1.077 72 L CA 1.608 56.303 54.840 -0.242 0.000 0.747 72 L CB -0.577 41.130 42.059 -0.586 0.000 0.896 72 L HN 0.346 nan 8.230 nan 0.000 0.432 73 Q N -0.635 119.086 119.800 -0.132 0.000 2.135 73 Q HA -0.281 4.062 4.340 0.004 0.000 0.204 73 Q C 2.023 178.067 176.000 0.074 0.000 0.981 73 Q CA 1.805 57.648 55.803 0.068 0.000 0.856 73 Q CB -0.524 28.262 28.738 0.079 0.000 0.902 73 Q HN 0.525 nan 8.270 nan 0.000 0.425 74 Y N -0.665 119.619 120.300 -0.025 0.000 2.128 74 Y HA -0.238 4.315 4.550 0.004 0.000 0.284 74 Y C 1.824 177.713 175.900 -0.017 0.000 1.154 74 Y CA 1.957 60.050 58.100 -0.010 0.000 1.149 74 Y CB -0.167 38.292 38.460 -0.002 0.000 0.976 74 Y HN 0.019 nan 8.280 nan 0.000 0.505 75 V N -0.926 119.057 119.914 0.115 0.000 2.427 75 V HA -0.271 3.851 4.120 0.004 0.000 0.248 75 V C 2.308 178.391 176.094 -0.018 0.000 1.051 75 V CA 1.449 63.756 62.300 0.011 0.000 1.048 75 V CB -0.776 31.071 31.823 0.041 0.000 0.666 75 V HN 0.367 nan 8.190 nan 0.000 0.456 76 V N 0.536 120.476 119.914 0.043 0.000 2.287 76 V HA -0.282 3.840 4.120 0.004 0.000 0.248 76 V C 2.242 178.372 176.094 0.060 0.000 1.053 76 V CA 2.361 64.711 62.300 0.082 0.000 1.027 76 V CB -0.731 31.156 31.823 0.107 0.000 0.646 76 V HN 0.537 nan 8.190 nan 0.000 0.447 77 D N -0.266 120.117 120.400 -0.028 0.000 2.183 77 D HA -0.059 4.584 4.640 0.004 0.000 0.203 77 D C 1.733 177.986 176.300 -0.079 0.000 0.969 77 D CA 1.048 55.013 54.000 -0.059 0.000 0.842 77 D CB -0.145 40.592 40.800 -0.105 0.000 0.957 77 D HN 0.460 nan 8.370 nan 0.000 0.484 78 N N -0.854 117.706 118.700 -0.234 0.000 2.211 78 N HA 0.178 4.921 4.740 0.004 0.000 0.216 78 N C 1.012 176.255 175.510 -0.444 0.000 1.240 78 N CA 0.725 53.581 53.050 -0.324 0.000 0.895 78 N CB 2.004 40.034 38.487 -0.762 0.000 1.102 78 N HN 0.146 nan 8.380 nan 0.000 0.498 79 G N 1.303 109.768 108.800 -0.558 0.000 2.804 79 G HA2 -0.187 3.775 3.960 0.004 0.000 0.230 79 G HA3 -0.187 3.775 3.960 0.004 0.000 0.230 79 G C -0.837 173.779 174.900 -0.472 0.000 1.386 79 G CA -0.054 44.494 45.100 -0.919 0.000 0.875 79 G HN 0.320 nan 8.290 nan 0.000 0.557 80 V N 1.076 120.741 119.914 -0.415 0.000 2.888 80 V HA 0.649 4.772 4.120 0.004 0.000 0.309 80 V C 0.228 176.188 176.094 -0.223 0.000 1.114 80 V CA -0.924 61.258 62.300 -0.198 0.000 0.940 80 V CB 1.782 33.557 31.823 -0.078 0.000 1.021 80 V HN 1.054 nan 8.190 nan 0.000 0.426 81 H N 2.220 121.283 119.070 -0.010 0.000 2.597 81 H HA 0.317 4.875 4.556 0.004 0.000 0.370 81 H C 0.355 175.688 175.328 0.008 0.000 1.281 81 H CA 0.591 56.657 56.048 0.030 0.000 1.422 81 H CB 1.395 31.241 29.762 0.140 0.000 1.524 81 H HN 0.856 nan 8.280 nan 0.000 0.607 82 T N -2.028 112.631 114.554 0.176 0.000 2.898 82 T HA -0.020 4.332 4.350 0.004 0.000 0.301 82 T C 1.299 176.055 174.700 0.094 0.000 1.049 82 T CA -0.570 61.584 62.100 0.090 0.000 1.095 82 T CB 1.077 69.992 68.868 0.077 0.000 0.976 82 T HN 0.729 nan 8.240 nan 0.000 0.539 83 E N 0.675 120.897 120.200 0.038 0.000 2.118 83 E HA -0.228 4.125 4.350 0.004 0.000 0.195 83 E C 2.467 179.108 176.600 0.069 0.000 0.992 83 E CA 1.066 57.486 56.400 0.034 0.000 0.804 83 E CB -0.029 29.669 29.700 -0.004 0.000 0.741 83 E HN 0.554 nan 8.360 nan 0.000 0.458 84 R N 0.565 121.100 120.500 0.058 0.000 2.083 84 R HA -0.163 4.179 4.340 0.004 0.000 0.237 84 R C 2.118 178.449 176.300 0.051 0.000 1.137 84 R CA 2.130 58.261 56.100 0.051 0.000 0.951 84 R CB -0.867 29.458 30.300 0.041 0.000 0.851 84 R HN 0.511 nan 8.270 nan 0.000 0.434 85 E N -2.181 118.055 120.200 0.060 0.000 2.152 85 E HA -0.063 4.290 4.350 0.004 0.000 0.192 85 E C -0.133 176.480 176.600 0.021 0.000 0.983 85 E CA 0.811 57.222 56.400 0.018 0.000 0.818 85 E CB 0.140 29.840 29.700 0.000 0.000 0.758 85 E HN 0.677 nan 8.360 nan 0.000 0.467 86 Y N 1.496 121.775 120.300 -0.036 0.000 2.662 86 Y HA 0.293 4.845 4.550 0.004 0.000 0.358 86 Y C -2.502 173.396 175.900 -0.004 0.000 1.041 86 Y CA -2.816 55.262 58.100 -0.037 0.000 1.184 86 Y CB 1.144 39.582 38.460 -0.036 0.000 1.114 86 Y HN 0.012 nan 8.280 nan 0.000 0.650 87 P HA -0.030 nan 4.420 nan 0.000 0.274 87 P C -0.949 176.476 177.300 0.208 0.000 1.237 87 P CA -0.038 63.166 63.100 0.173 0.000 0.793 87 P CB 1.241 33.012 31.700 0.119 0.000 0.977 88 Y N 1.356 121.673 120.300 0.028 0.000 2.526 88 Y HA 0.009 4.561 4.550 0.004 0.000 0.330 88 Y C 1.339 177.265 175.900 0.044 0.000 1.156 88 Y CA 0.543 58.655 58.100 0.021 0.000 1.419 88 Y CB 0.345 38.841 38.460 0.059 0.000 1.250 88 Y HN 0.449 nan 8.280 nan 0.000 0.540 89 E N 3.176 123.180 120.200 -0.326 0.000 2.562 89 E HA 0.102 4.454 4.350 0.004 0.000 0.214 89 E C 0.016 176.348 176.600 -0.447 0.000 0.979 89 E CA 0.021 56.257 56.400 -0.273 0.000 1.002 89 E CB 0.291 29.921 29.700 -0.117 0.000 1.048 89 E HN 0.715 nan 8.360 nan 0.000 0.488 90 K N 0.879 120.669 120.400 -1.015 0.000 3.341 90 K HA -0.243 4.080 4.320 0.004 0.000 0.305 90 K C -0.529 175.870 176.600 -0.335 0.000 1.270 90 K CA 1.325 57.167 56.287 -0.743 0.000 0.897 90 K CB -1.435 30.872 32.500 -0.322 0.000 1.264 90 K HN 0.275 nan 8.250 nan 0.000 0.468 91 K N -1.014 119.213 120.400 -0.288 0.000 2.610 91 K HA 0.242 4.564 4.320 0.004 0.000 0.278 91 K C -1.256 175.300 176.600 -0.073 0.000 0.964 91 K CA -1.154 55.063 56.287 -0.116 0.000 0.859 91 K CB 1.324 33.775 32.500 -0.080 0.000 1.434 91 K HN 0.020 nan 8.250 nan 0.000 0.410 92 Q N 0.848 120.643 119.800 -0.008 0.000 2.337 92 Q HA 0.404 4.746 4.340 0.004 0.000 0.270 92 Q C -0.474 175.536 176.000 0.016 0.000 1.002 92 Q CA 0.462 56.277 55.803 0.020 0.000 0.888 92 Q CB 0.780 29.549 28.738 0.053 0.000 1.222 92 Q HN 0.760 nan 8.270 nan 0.000 0.400 93 G N 2.734 111.554 108.800 0.034 0.000 2.949 93 G HA2 0.336 4.298 3.960 0.004 0.000 0.285 93 G HA3 0.336 4.298 3.960 0.004 0.000 0.285 93 G C -1.437 173.501 174.900 0.063 0.000 1.395 93 G CA -1.002 44.123 45.100 0.041 0.000 0.901 93 G HN 0.722 nan 8.290 nan 0.000 0.519 94 R N -0.790 119.744 120.500 0.056 0.000 2.585 94 R HA 0.134 4.477 4.340 0.004 0.000 0.275 94 R C 0.204 176.567 176.300 0.105 0.000 1.018 94 R CA -0.216 55.921 56.100 0.061 0.000 1.072 94 R CB 0.013 30.334 30.300 0.036 0.000 0.953 94 R HN 0.470 nan 8.270 nan 0.000 0.419 95 c N 5.680 124.348 118.600 0.114 0.000 2.663 95 c HA 0.161 4.734 4.570 0.004 0.000 0.398 95 c C 1.026 175.205 174.090 0.148 0.000 1.356 95 c CA -0.170 56.262 56.329 0.172 0.000 1.629 95 c CB -0.839 41.762 42.510 0.151 0.000 2.402 95 c HN 0.887 nan 8.230 nan 0.000 0.598 96 R N 3.978 124.580 120.500 0.170 0.000 2.468 96 R HA 0.190 4.532 4.340 0.004 0.000 0.280 96 R C 1.884 178.155 176.300 -0.049 0.000 0.963 96 R CA 0.490 56.559 56.100 -0.052 0.000 1.083 96 R CB 0.137 30.255 30.300 -0.303 0.000 1.200 96 R HN 0.841 nan 8.270 nan 0.000 0.541 97 A N 1.002 123.954 122.820 0.221 0.000 1.917 97 A HA -0.217 4.106 4.320 0.004 0.000 0.219 97 A C 2.063 179.778 177.584 0.218 0.000 1.182 97 A CA 1.632 53.866 52.037 0.329 0.000 0.633 97 A CB -0.158 19.092 19.000 0.416 0.000 0.819 97 A HN 0.099 nan 8.150 nan 0.000 0.448 98 K N -0.148 120.333 120.400 0.136 0.000 2.211 98 K HA -0.071 4.252 4.320 0.004 0.000 0.203 98 K C 1.457 178.081 176.600 0.040 0.000 1.050 98 K CA 1.270 57.614 56.287 0.095 0.000 0.945 98 K CB -0.673 31.870 32.500 0.072 0.000 0.732 98 K HN 0.725 nan 8.250 nan 0.000 0.451 99 D N 0.310 120.699 120.400 -0.018 0.000 2.269 99 D HA 0.002 4.644 4.640 0.004 0.000 0.208 99 D C 0.297 176.533 176.300 -0.107 0.000 0.963 99 D CA 0.806 54.767 54.000 -0.065 0.000 0.864 99 D CB -0.019 40.720 40.800 -0.101 0.000 0.936 99 D HN 0.194 nan 8.370 nan 0.000 0.505 100 K N 0.273 120.566 120.400 -0.177 0.000 2.234 100 K HA 0.394 4.716 4.320 0.004 0.000 0.282 100 K C 0.938 177.502 176.600 -0.059 0.000 1.039 100 K CA 0.019 56.133 56.287 -0.290 0.000 0.928 100 K CB 1.201 33.220 32.500 -0.802 0.000 1.039 100 K HN -0.081 nan 8.250 nan 0.000 0.470 101 K N 1.575 121.973 120.400 -0.004 0.000 2.402 101 K HA 0.234 4.557 4.320 0.004 0.000 0.204 101 K C 0.861 177.537 176.600 0.126 0.000 1.056 101 K CA 0.368 56.710 56.287 0.091 0.000 1.069 101 K CB 0.289 32.815 32.500 0.043 0.000 0.888 101 K HN 0.738 nan 8.250 nan 0.000 0.546 102 G N 1.574 110.451 108.800 0.129 0.000 2.479 102 G HA2 0.420 4.383 3.960 0.004 0.000 0.275 102 G HA3 0.420 4.383 3.960 0.004 0.000 0.275 102 G C -2.407 172.605 174.900 0.187 0.000 1.421 102 G CA -0.611 44.572 45.100 0.138 0.000 1.059 102 G HN 0.298 nan 8.290 nan 0.000 0.535 103 P HA 0.316 nan 4.420 nan 0.000 0.276 103 P C -0.685 176.648 177.300 0.055 0.000 1.230 103 P CA -0.003 63.152 63.100 0.092 0.000 0.776 103 P CB 0.974 32.716 31.700 0.069 0.000 0.888 104 K N 0.949 121.337 120.400 -0.020 0.000 2.350 104 K HA 0.709 5.032 4.320 0.004 0.000 0.241 104 K C -1.088 175.447 176.600 -0.109 0.000 0.994 104 K CA -1.133 55.045 56.287 -0.181 0.000 0.839 104 K CB 1.950 34.230 32.500 -0.368 0.000 1.244 104 K HN 0.059 nan 8.250 nan 0.000 0.443 105 V N 2.261 122.047 119.914 -0.213 0.000 2.531 105 V HA 0.361 4.484 4.120 0.004 0.000 0.301 105 V C -1.412 174.557 176.094 -0.209 0.000 1.034 105 V CA -0.824 61.415 62.300 -0.101 0.000 0.865 105 V CB 0.860 32.650 31.823 -0.055 0.000 0.995 105 V HN 0.598 nan 8.190 nan 0.000 0.424 106 Y N 4.700 124.981 120.300 -0.032 0.000 2.528 106 Y HA 0.772 5.324 4.550 0.004 0.000 0.335 106 Y C 0.417 176.312 175.900 -0.009 0.000 1.093 106 Y CA -0.778 57.304 58.100 -0.029 0.000 1.134 106 Y CB 1.935 40.375 38.460 -0.034 0.000 1.253 106 Y HN 0.637 nan 8.280 nan 0.000 0.478 107 I N -2.311 118.361 120.570 0.170 0.000 3.108 107 I HA 0.591 4.764 4.170 0.004 0.000 0.312 107 I C 0.423 176.612 176.117 0.120 0.000 1.095 107 I CA -0.828 60.545 61.300 0.122 0.000 1.000 107 I CB 2.408 40.467 38.000 0.099 0.000 1.229 107 I HN 0.648 nan 8.210 nan 0.000 0.454 108 T N -1.326 113.281 114.554 0.088 0.000 3.001 108 T HA 0.648 5.000 4.350 0.004 0.000 0.251 108 T C 0.618 175.349 174.700 0.052 0.000 1.040 108 T CA 0.207 62.343 62.100 0.059 0.000 0.985 108 T CB 0.144 69.033 68.868 0.034 0.000 1.011 108 T HN 1.247 nan 8.240 nan 0.000 0.509 109 G N 0.537 109.385 108.800 0.079 0.000 2.341 109 G HA2 0.498 4.461 3.960 0.004 0.000 0.299 109 G HA3 0.498 4.461 3.960 0.004 0.000 0.299 109 G C -2.201 172.786 174.900 0.146 0.000 1.274 109 G CA -0.593 44.544 45.100 0.062 0.000 0.853 109 G HN 0.649 nan 8.290 nan 0.000 0.493 110 Y N -2.575 117.703 120.300 -0.037 0.000 2.609 110 Y HA 0.854 5.406 4.550 0.004 0.000 0.336 110 Y C -0.779 175.021 175.900 -0.167 0.000 1.129 110 Y CA -1.368 56.678 58.100 -0.090 0.000 1.040 110 Y CB 1.161 39.609 38.460 -0.019 0.000 1.310 110 Y HN 0.505 nan 8.280 nan 0.000 0.460 111 K N 1.460 121.656 120.400 -0.341 0.000 2.316 111 K HA 0.446 4.769 4.320 0.004 0.000 0.251 111 K C -1.952 174.513 176.600 -0.226 0.000 0.934 111 K CA -0.918 55.098 56.287 -0.452 0.000 0.802 111 K CB 2.250 34.248 32.500 -0.836 0.000 1.171 111 K HN 0.737 nan 8.250 nan 0.000 0.426 112 Y N 1.150 121.333 120.300 -0.195 0.000 2.316 112 Y HA 0.440 4.992 4.550 0.004 0.000 0.331 112 Y C -0.198 175.535 175.900 -0.278 0.000 1.083 112 Y CA -0.894 56.962 58.100 -0.406 0.000 1.206 112 Y CB 0.810 39.072 38.460 -0.330 0.000 1.195 112 Y HN 0.360 nan 8.280 nan 0.000 0.497 113 V N 9.210 128.692 119.914 -0.719 0.000 2.488 113 V HA 0.233 4.355 4.120 0.004 0.000 0.277 113 V C -2.042 173.473 176.094 -0.965 0.000 1.046 113 V CA -1.919 60.051 62.300 -0.550 0.000 0.986 113 V CB 0.629 32.291 31.823 -0.269 0.000 0.989 113 V HN 0.756 nan 8.190 nan 0.000 0.475 114 P HA 0.095 nan 4.420 nan 0.000 0.262 114 P C -0.210 176.864 177.300 -0.378 0.000 1.182 114 P CA 0.387 63.219 63.100 -0.448 0.000 0.761 114 P CB 0.391 31.964 31.700 -0.212 0.000 0.795 115 A N 3.798 126.457 122.820 -0.268 0.000 2.304 115 A HA 0.354 4.677 4.320 0.004 0.000 0.271 115 A C 0.572 178.135 177.584 -0.035 0.000 1.091 115 A CA -0.277 51.693 52.037 -0.111 0.000 0.812 115 A CB -0.351 18.684 19.000 0.057 0.000 1.056 115 A HN 0.649 nan 8.150 nan 0.000 0.489 116 N N -0.418 118.307 118.700 0.042 0.000 2.754 116 N HA -0.162 4.580 4.740 0.004 0.000 0.248 116 N C -1.057 174.479 175.510 0.043 0.000 1.093 116 N CA 1.832 54.952 53.050 0.115 0.000 0.699 116 N CB -1.082 37.460 38.487 0.092 0.000 1.016 116 N HN 0.841 nan 8.380 nan 0.000 0.552 117 D N -0.864 119.454 120.400 -0.137 0.000 2.478 117 D HA 0.200 4.843 4.640 0.004 0.000 0.240 117 D C 0.824 176.781 176.300 -0.572 0.000 1.364 117 D CA -0.548 53.303 54.000 -0.248 0.000 0.987 117 D CB 0.940 41.631 40.800 -0.182 0.000 1.328 117 D HN 0.143 nan 8.370 nan 0.000 0.584 118 E N 3.480 123.288 120.200 -0.653 0.000 2.055 118 E HA -0.247 4.106 4.350 0.004 0.000 0.209 118 E C 1.418 177.682 176.600 -0.560 0.000 1.036 118 E CA 1.410 57.331 56.400 -0.798 0.000 0.849 118 E CB 0.125 29.657 29.700 -0.279 0.000 0.767 118 E HN 0.542 nan 8.360 nan 0.000 0.461 119 I N 1.080 121.430 120.570 -0.367 0.000 2.394 119 I HA -0.169 4.004 4.170 0.004 0.000 0.251 119 I C 2.491 178.405 176.117 -0.339 0.000 1.136 119 I CA 0.926 62.018 61.300 -0.347 0.000 1.425 119 I CB -1.325 36.566 38.000 -0.181 0.000 1.079 119 I HN 0.076 nan 8.210 nan 0.000 0.425 120 S N 1.101 116.627 115.700 -0.289 0.000 2.368 120 S HA -0.161 4.311 4.470 0.004 0.000 0.225 120 S C 1.959 176.399 174.600 -0.267 0.000 1.030 120 S CA 1.128 59.184 58.200 -0.241 0.000 0.999 120 S CB -0.374 62.694 63.200 -0.219 0.000 0.844 120 S HN 0.348 nan 8.310 nan 0.000 0.459 121 L N 1.856 122.870 121.223 -0.349 0.000 2.044 121 L HA 0.051 4.393 4.340 0.004 0.000 0.205 121 L C 1.881 178.564 176.870 -0.311 0.000 1.075 121 L CA 1.491 56.155 54.840 -0.294 0.000 0.747 121 L CB -0.686 41.177 42.059 -0.327 0.000 0.903 121 L HN 0.163 nan 8.230 nan 0.000 0.435 122 I N -0.222 120.058 120.570 -0.483 0.000 2.151 122 I HA -0.348 3.825 4.170 0.004 0.000 0.243 122 I C 2.568 178.314 176.117 -0.618 0.000 1.080 122 I CA 1.517 62.366 61.300 -0.752 0.000 1.339 122 I CB -1.316 36.026 38.000 -1.096 0.000 1.039 122 I HN 0.489 nan 8.210 nan 0.000 0.409 123 Q N 0.127 119.632 119.800 -0.493 0.000 2.124 123 Q HA -0.162 4.181 4.340 0.004 0.000 0.202 123 Q C 2.389 178.291 176.000 -0.164 0.000 0.977 123 Q CA 1.875 57.520 55.803 -0.263 0.000 0.850 123 Q CB -0.170 28.470 28.738 -0.162 0.000 0.901 123 Q HN 0.579 nan 8.270 nan 0.000 0.429 124 A N 0.640 123.340 122.820 -0.201 0.000 1.898 124 A HA -0.146 4.177 4.320 0.004 0.000 0.216 124 A C 1.969 179.437 177.584 -0.193 0.000 1.181 124 A CA 1.057 52.924 52.037 -0.284 0.000 0.620 124 A CB -0.496 18.365 19.000 -0.232 0.000 0.819 124 A HN 0.311 nan 8.150 nan 0.000 0.442 125 I N -0.114 120.443 120.570 -0.022 0.000 2.394 125 I HA -0.209 3.963 4.170 0.004 0.000 0.251 125 I C 2.849 179.224 176.117 0.431 0.000 1.136 125 I CA 0.775 62.201 61.300 0.211 0.000 1.425 125 I CB -0.305 37.883 38.000 0.313 0.000 1.079 125 I HN 0.326 nan 8.210 nan 0.000 0.425 126 A N 1.126 124.159 122.820 0.354 0.000 1.986 126 A HA -0.227 4.095 4.320 0.004 0.000 0.220 126 A C 2.044 179.847 177.584 0.366 0.000 1.171 126 A CA 2.033 54.276 52.037 0.345 0.000 0.640 126 A CB -0.526 18.639 19.000 0.275 0.000 0.811 126 A HN 0.452 nan 8.150 nan 0.000 0.451 127 N N -0.887 117.956 118.700 0.238 0.000 2.402 127 N HA 0.025 4.768 4.740 0.004 0.000 0.174 127 N C 0.402 175.957 175.510 0.075 0.000 1.027 127 N CA 1.045 54.193 53.050 0.164 0.000 0.891 127 N CB 0.201 38.648 38.487 -0.067 0.000 1.016 127 N HN 0.814 nan 8.380 nan 0.000 0.439 128 Q N -0.650 119.090 119.800 -0.099 0.000 2.721 128 Q HA 0.379 4.722 4.340 0.004 0.000 0.282 128 Q C -3.430 172.329 176.000 -0.401 0.000 0.932 128 Q CA -1.589 53.875 55.803 -0.565 0.000 0.816 128 Q CB 1.320 29.824 28.738 -0.390 0.000 1.506 128 Q HN -0.204 nan 8.270 nan 0.000 0.399 129 P HA 0.151 nan 4.420 nan 0.000 0.265 129 P C -0.712 176.574 177.300 -0.023 0.000 1.187 129 P CA -0.003 62.998 63.100 -0.166 0.000 0.766 129 P CB 0.610 32.210 31.700 -0.167 0.000 0.820 130 V N 2.049 122.006 119.914 0.072 0.000 2.735 130 V HA 0.336 4.459 4.120 0.004 0.000 0.310 130 V C 0.198 176.379 176.094 0.144 0.000 1.061 130 V CA -0.635 61.751 62.300 0.143 0.000 0.913 130 V CB 2.028 33.935 31.823 0.140 0.000 1.005 130 V HN 0.479 nan 8.190 nan 0.000 0.428 131 S N 3.486 119.297 115.700 0.185 0.000 2.481 131 S HA 0.559 5.032 4.470 0.004 0.000 0.276 131 S C -0.419 174.288 174.600 0.178 0.000 1.247 131 S CA -0.332 57.963 58.200 0.158 0.000 1.053 131 S CB 0.281 63.589 63.200 0.181 0.000 0.925 131 S HN 1.038 nan 8.310 nan 0.000 0.491 132 V N 3.257 123.241 119.914 0.116 0.000 3.141 132 V HA 0.956 5.079 4.120 0.004 0.000 0.312 132 V C -0.264 175.867 176.094 0.063 0.000 1.157 132 V CA -0.729 61.639 62.300 0.114 0.000 1.041 132 V CB 1.469 33.359 31.823 0.111 0.000 1.071 132 V HN 0.843 nan 8.190 nan 0.000 0.441 133 V N -0.776 119.180 119.914 0.069 0.000 2.864 133 V HA 1.037 5.160 4.120 0.004 0.000 0.314 133 V C -0.147 175.946 176.094 -0.003 0.000 1.073 133 V CA 0.235 62.549 62.300 0.024 0.000 0.956 133 V CB 1.418 33.282 31.823 0.070 0.000 1.023 133 V HN 1.663 nan 8.190 nan 0.000 0.435 134 T N -1.253 113.269 114.554 -0.055 0.000 2.883 134 T HA 0.473 4.826 4.350 0.004 0.000 0.301 134 T C -1.162 173.447 174.700 -0.152 0.000 1.158 134 T CA -0.449 61.583 62.100 -0.114 0.000 1.007 134 T CB 1.889 70.638 68.868 -0.198 0.000 1.186 134 T HN 0.946 nan 8.240 nan 0.000 0.499 135 D N 1.293 121.589 120.400 -0.173 0.000 2.339 135 D HA 0.259 4.901 4.640 0.004 0.000 0.241 135 D C 0.978 177.061 176.300 -0.361 0.000 1.183 135 D CA -0.239 53.664 54.000 -0.162 0.000 0.859 135 D CB 1.073 41.831 40.800 -0.071 0.000 1.067 135 D HN 0.655 nan 8.370 nan 0.000 0.484 136 S N 3.078 118.564 115.700 -0.355 0.000 2.554 136 S HA 0.125 4.598 4.470 0.004 0.000 0.226 136 S C 1.383 175.943 174.600 -0.067 0.000 0.980 136 S CA -0.473 57.415 58.200 -0.520 0.000 0.939 136 S CB 0.173 63.126 63.200 -0.412 0.000 0.832 136 S HN 0.402 nan 8.310 nan 0.000 0.486 137 R N 1.295 121.779 120.500 -0.027 0.000 2.193 137 R HA 0.105 4.447 4.340 0.004 0.000 0.229 137 R C 1.306 177.673 176.300 0.111 0.000 1.110 137 R CA 0.889 57.013 56.100 0.040 0.000 0.988 137 R CB -0.406 29.912 30.300 0.030 0.000 0.871 137 R HN 0.520 nan 8.270 nan 0.000 0.458 138 G N -0.698 108.203 108.800 0.169 0.000 2.476 138 G HA2 0.062 4.025 3.960 0.004 0.000 0.286 138 G HA3 0.062 4.025 3.960 0.004 0.000 0.286 138 G C 0.393 175.490 174.900 0.328 0.000 1.177 138 G CA -0.655 44.584 45.100 0.232 0.000 0.870 138 G HN -0.004 nan 8.290 nan 0.000 0.528 139 R N 0.637 121.331 120.500 0.324 0.000 2.081 139 R HA -0.072 4.271 4.340 0.004 0.000 0.235 139 R C 2.782 179.378 176.300 0.494 0.000 1.131 139 R CA 2.323 58.690 56.100 0.444 0.000 0.960 139 R CB -1.231 29.224 30.300 0.259 0.000 0.856 139 R HN 0.816 nan 8.270 nan 0.000 0.436 140 G N -0.888 108.159 108.800 0.412 0.000 2.440 140 G HA2 -0.253 3.709 3.960 0.004 0.000 0.218 140 G HA3 -0.253 3.709 3.960 0.004 0.000 0.218 140 G C 1.378 176.508 174.900 0.384 0.000 1.154 140 G CA 0.912 46.296 45.100 0.473 0.000 0.767 140 G HN 0.553 nan 8.290 nan 0.000 0.552 141 F N 0.983 121.043 119.950 0.183 0.000 2.098 141 F HA 0.043 4.573 4.527 0.004 0.000 0.294 141 F C 3.084 179.120 175.800 0.393 0.000 1.107 141 F CA 1.720 59.741 58.000 0.036 0.000 1.234 141 F CB -0.104 38.929 39.000 0.054 0.000 1.002 141 F HN 0.134 nan 8.300 nan 0.000 0.472 142 Q N -0.951 119.208 119.800 0.600 0.000 2.170 142 Q HA -0.172 4.171 4.340 0.004 0.000 0.203 142 Q C 1.098 177.224 176.000 0.209 0.000 0.976 142 Q CA 1.421 57.473 55.803 0.414 0.000 0.858 142 Q CB -0.229 28.532 28.738 0.039 0.000 0.907 142 Q HN 0.441 nan 8.270 nan 0.000 0.433 143 F N -0.902 119.249 119.950 0.335 0.000 2.684 143 F HA 0.139 4.669 4.527 0.004 0.000 0.298 143 F C 0.090 175.920 175.800 0.050 0.000 1.120 143 F CA -0.980 57.130 58.000 0.183 0.000 1.332 143 F CB 0.004 39.074 39.000 0.116 0.000 0.986 143 F HN 0.013 nan 8.300 nan 0.000 0.524 144 Y N 1.990 122.264 120.300 -0.044 0.000 2.810 144 Y HA 0.205 4.758 4.550 0.004 0.000 0.332 144 Y C 1.079 176.703 175.900 -0.461 0.000 1.243 144 Y CA 0.371 58.276 58.100 -0.326 0.000 1.537 144 Y CB 0.682 38.740 38.460 -0.670 0.000 1.265 144 Y HN 0.173 nan 8.280 nan 0.000 0.572 145 K N 3.862 123.713 120.400 -0.915 0.000 2.329 145 K HA 0.630 4.953 4.320 0.004 0.000 0.198 145 K C 0.708 176.707 176.600 -1.002 0.000 1.085 145 K CA 0.761 56.593 56.287 -0.759 0.000 0.961 145 K CB -0.014 32.264 32.500 -0.371 0.000 0.971 145 K HN 1.307 nan 8.250 nan 0.000 0.502 146 G N -2.701 105.326 108.800 -1.288 0.000 2.316 146 G HA2 0.542 4.504 3.960 0.004 0.000 0.296 146 G HA3 0.542 4.504 3.960 0.004 0.000 0.296 146 G C 0.264 174.966 174.900 -0.330 0.000 1.399 146 G CA 0.327 44.955 45.100 -0.786 0.000 0.833 146 G HN 1.560 nan 8.290 nan 0.000 0.565 147 G N -1.427 107.332 108.800 -0.068 0.000 2.685 147 G HA2 0.185 4.148 3.960 0.004 0.000 0.387 147 G HA3 0.185 4.148 3.960 0.004 0.000 0.387 147 G C -0.305 174.685 174.900 0.150 0.000 1.324 147 G CA -0.271 44.844 45.100 0.026 0.000 0.878 147 G HN 1.344 nan 8.290 nan 0.000 0.527 148 I N 0.916 121.535 120.570 0.082 0.000 2.363 148 I HA 0.219 4.392 4.170 0.004 0.000 0.292 148 I C 0.321 176.556 176.117 0.196 0.000 1.075 148 I CA -0.289 61.076 61.300 0.108 0.000 1.333 148 I CB 0.694 38.729 38.000 0.059 0.000 1.415 148 I HN 0.483 nan 8.210 nan 0.000 0.502 149 Y N 6.769 127.138 120.300 0.115 0.000 2.480 149 Y HA 0.039 4.592 4.550 0.004 0.000 0.341 149 Y C 1.053 177.010 175.900 0.096 0.000 1.031 149 Y CA 0.284 58.453 58.100 0.115 0.000 1.295 149 Y CB 0.518 38.983 38.460 0.009 0.000 1.162 149 Y HN 0.607 nan 8.280 nan 0.000 0.523 150 E N 3.437 123.455 120.200 -0.304 0.000 2.473 150 E HA 0.316 4.668 4.350 0.004 0.000 0.204 150 E C 0.631 177.052 176.600 -0.298 0.000 0.994 150 E CA 0.334 56.618 56.400 -0.193 0.000 0.945 150 E CB 0.694 30.330 29.700 -0.107 0.000 0.990 150 E HN 0.890 nan 8.360 nan 0.000 0.493 151 G N 1.799 110.155 108.800 -0.739 0.000 2.369 151 G HA2 0.034 3.997 3.960 0.004 0.000 0.307 151 G HA3 0.034 3.997 3.960 0.004 0.000 0.307 151 G C -3.066 171.566 174.900 -0.447 0.000 1.327 151 G CA -1.236 43.590 45.100 -0.458 0.000 0.963 151 G HN -0.134 nan 8.290 nan 0.000 0.590 152 P HA 0.675 nan 4.420 nan 0.000 0.282 152 P C -0.196 177.254 177.300 0.251 0.000 1.249 152 P CA -0.358 62.793 63.100 0.085 0.000 0.806 152 P CB 1.128 32.887 31.700 0.097 0.000 0.984 153 c N -0.755 117.960 118.600 0.190 0.000 3.279 153 c HA 0.756 5.329 4.570 0.004 0.000 0.386 153 c C 0.543 174.695 174.090 0.103 0.000 1.081 153 c CA -0.663 55.786 56.329 0.199 0.000 1.192 153 c CB 1.107 43.797 42.510 0.299 0.000 1.552 153 c HN 0.735 nan 8.230 nan 0.000 0.559 154 G N 1.143 109.986 108.800 0.072 0.000 2.525 154 G HA2 0.526 4.489 3.960 0.004 0.000 0.276 154 G HA3 0.526 4.489 3.960 0.004 0.000 0.276 154 G C 0.707 175.620 174.900 0.021 0.000 1.388 154 G CA 0.467 45.592 45.100 0.041 0.000 1.050 154 G HN 1.863 nan 8.290 nan 0.000 0.520 155 T N -3.114 111.449 114.554 0.014 0.000 3.231 155 T HA 0.214 4.567 4.350 0.004 0.000 0.292 155 T C 0.391 175.098 174.700 0.011 0.000 1.001 155 T CA -0.343 61.761 62.100 0.006 0.000 0.920 155 T CB -0.383 68.490 68.868 0.008 0.000 1.140 155 T HN 0.456 nan 8.240 nan 0.000 0.525 156 N N 3.262 121.968 118.700 0.010 0.000 2.719 156 N HA 0.120 4.862 4.740 0.004 0.000 0.243 156 N C -0.052 175.462 175.510 0.007 0.000 1.104 156 N CA -0.216 52.843 53.050 0.015 0.000 0.981 156 N CB 0.562 39.059 38.487 0.017 0.000 1.290 156 N HN 0.478 nan 8.380 nan 0.000 0.513 157 T N 0.184 114.746 114.554 0.014 0.000 2.916 157 T HA 0.077 4.429 4.350 0.004 0.000 0.303 157 T C 0.481 175.196 174.700 0.025 0.000 1.025 157 T CA -0.308 61.797 62.100 0.009 0.000 1.142 157 T CB 1.253 70.138 68.868 0.029 0.000 0.947 157 T HN 0.573 nan 8.240 nan 0.000 0.544 158 D N -0.313 120.104 120.400 0.029 0.000 2.523 158 D HA 0.033 4.675 4.640 0.004 0.000 0.269 158 D C -0.283 176.094 176.300 0.129 0.000 1.374 158 D CA -0.210 53.824 54.000 0.057 0.000 0.820 158 D CB -0.358 40.462 40.800 0.033 0.000 1.211 158 D HN 0.690 nan 8.370 nan 0.000 0.502 159 H N 0.823 119.876 119.070 -0.028 0.000 2.934 159 H HA 0.707 5.266 4.556 0.004 0.000 0.340 159 H C -1.482 173.830 175.328 -0.027 0.000 1.008 159 H CA -0.478 55.555 56.048 -0.025 0.000 1.317 159 H CB 1.755 31.475 29.762 -0.071 0.000 1.670 159 H HN 0.137 nan 8.280 nan 0.000 0.516 160 A N 4.705 127.359 122.820 -0.276 0.000 2.274 160 A HA 0.666 4.989 4.320 0.004 0.000 0.309 160 A C -0.387 176.935 177.584 -0.436 0.000 1.226 160 A CA 0.138 52.039 52.037 -0.226 0.000 0.853 160 A CB -0.021 18.966 19.000 -0.023 0.000 1.146 160 A HN 0.671 nan 8.150 nan 0.000 0.518 161 V N -0.201 119.539 119.914 -0.290 0.000 3.119 161 V HA 0.868 4.991 4.120 0.004 0.000 0.311 161 V C -0.217 175.825 176.094 -0.088 0.000 1.259 161 V CA -0.793 61.348 62.300 -0.265 0.000 1.067 161 V CB 1.463 33.120 31.823 -0.276 0.000 1.123 161 V HN 0.696 nan 8.190 nan 0.000 0.463 162 T N 1.343 115.869 114.554 -0.047 0.000 2.809 162 T HA 0.748 5.100 4.350 0.004 0.000 0.284 162 T C -0.132 174.621 174.700 0.088 0.000 0.992 162 T CA 0.190 62.307 62.100 0.029 0.000 0.957 162 T CB 1.222 70.106 68.868 0.026 0.000 0.942 162 T HN 1.285 nan 8.240 nan 0.000 0.439 163 A N 2.704 125.594 122.820 0.118 0.000 2.395 163 A HA 0.454 4.777 4.320 0.004 0.000 0.286 163 A C 1.247 178.957 177.584 0.209 0.000 1.193 163 A CA -0.556 51.583 52.037 0.170 0.000 0.852 163 A CB -0.355 18.744 19.000 0.165 0.000 1.118 163 A HN 1.029 nan 8.150 nan 0.000 0.524 164 V N 0.864 120.934 119.914 0.260 0.000 3.483 164 V HA 0.648 4.770 4.120 0.004 0.000 0.301 164 V C 0.627 176.944 176.094 0.372 0.000 1.389 164 V CA 0.442 62.942 62.300 0.334 0.000 1.101 164 V CB -0.937 31.082 31.823 0.327 0.000 0.971 164 V HN 1.537 nan 8.190 nan 0.000 0.434 165 G N -0.042 108.922 108.800 0.272 0.000 2.315 165 G HA2 0.519 4.481 3.960 0.004 0.000 0.294 165 G HA3 0.519 4.481 3.960 0.004 0.000 0.294 165 G C -1.591 173.375 174.900 0.110 0.000 1.300 165 G CA -0.138 45.009 45.100 0.080 0.000 0.843 165 G HN 1.052 nan 8.290 nan 0.000 0.527 166 Y N -2.425 117.813 120.300 -0.103 0.000 2.656 166 Y HA 0.851 5.404 4.550 0.005 0.000 0.334 166 Y C 0.264 175.814 175.900 -0.584 0.000 1.179 166 Y CA -0.695 57.215 58.100 -0.317 0.000 1.050 166 Y CB 0.961 39.290 38.460 -0.219 0.000 1.308 166 Y HN 1.317 nan 8.280 nan 0.000 0.456 167 G N 0.425 108.641 108.800 -0.973 0.000 3.211 167 G HA2 0.420 4.382 3.960 0.004 0.000 0.262 167 G HA3 0.420 4.382 3.960 0.004 0.000 0.262 167 G C -0.244 174.534 174.900 -0.204 0.000 1.352 167 G CA -0.877 43.821 45.100 -0.671 0.000 1.004 167 G HN 0.527 nan 8.290 nan 0.000 0.559 168 K N -0.748 119.630 120.400 -0.036 0.000 2.074 168 K HA -0.074 4.249 4.320 0.004 0.000 0.209 168 K C 2.392 179.027 176.600 0.057 0.000 1.048 168 K CA 2.293 58.614 56.287 0.057 0.000 0.926 168 K CB -0.650 31.900 32.500 0.083 0.000 0.713 168 K HN 0.847 nan 8.250 nan 0.000 0.444 169 T N -2.968 111.646 114.554 0.100 0.000 3.091 169 T HA 0.307 4.659 4.350 0.004 0.000 0.277 169 T C -0.030 174.814 174.700 0.240 0.000 0.996 169 T CA -0.527 61.671 62.100 0.162 0.000 0.897 169 T CB -0.287 68.691 68.868 0.185 0.000 1.109 169 T HN 0.471 nan 8.240 nan 0.000 0.534 170 Y N -0.890 119.487 120.300 0.128 0.000 2.638 170 Y HA 0.764 5.316 4.550 0.004 0.000 0.335 170 Y C -1.924 174.081 175.900 0.175 0.000 1.155 170 Y CA -2.086 56.094 58.100 0.134 0.000 1.046 170 Y CB 1.244 39.774 38.460 0.117 0.000 1.303 170 Y HN 0.064 nan 8.280 nan 0.000 0.460 171 L N 3.308 124.722 121.223 0.318 0.000 2.313 171 L HA 0.530 4.872 4.340 0.004 0.000 0.283 171 L C -1.275 175.830 176.870 0.392 0.000 1.013 171 L CA -1.289 53.716 54.840 0.275 0.000 0.816 171 L CB 1.556 43.756 42.059 0.235 0.000 1.236 171 L HN 0.819 nan 8.230 nan 0.000 0.419 172 L N 5.376 126.819 121.223 0.366 0.000 2.313 172 L HA 0.399 4.741 4.340 0.004 0.000 0.282 172 L C -1.020 176.026 176.870 0.294 0.000 1.092 172 L CA 0.249 55.296 54.840 0.345 0.000 0.831 172 L CB 1.189 43.421 42.059 0.288 0.000 1.159 172 L HN 0.549 nan 8.230 nan 0.000 0.442 173 L N 5.484 126.884 121.223 0.296 0.000 2.356 173 L HA 0.461 4.804 4.340 0.004 0.000 0.277 173 L C -0.386 176.640 176.870 0.261 0.000 0.996 173 L CA -0.325 54.656 54.840 0.235 0.000 0.822 173 L CB 1.286 43.438 42.059 0.154 0.000 1.256 173 L HN 0.623 nan 8.230 nan 0.000 0.413 174 K N 3.811 124.301 120.400 0.151 0.000 2.316 174 K HA 0.209 4.532 4.320 0.004 0.000 0.289 174 K C -0.373 176.081 176.600 -0.243 0.000 1.070 174 K CA -0.342 55.827 56.287 -0.196 0.000 0.928 174 K CB 0.392 32.839 32.500 -0.090 0.000 1.039 174 K HN 0.615 nan 8.250 nan 0.000 0.480 175 N N 0.859 119.355 118.700 -0.341 0.000 2.447 175 N HA 0.157 4.899 4.740 0.004 0.000 0.271 175 N C -0.560 174.696 175.510 -0.424 0.000 1.226 175 N CA -0.411 52.364 53.050 -0.459 0.000 0.980 175 N CB 1.360 39.394 38.487 -0.756 0.000 1.206 175 N HN 0.531 nan 8.380 nan 0.000 0.558 176 S N -0.170 115.230 115.700 -0.501 0.000 2.592 176 S HA 0.274 4.746 4.470 0.004 0.000 0.243 176 S C -0.430 174.026 174.600 -0.239 0.000 1.160 176 S CA -0.683 57.278 58.200 -0.399 0.000 1.145 176 S CB -0.495 62.383 63.200 -0.538 0.000 0.909 176 S HN 0.534 nan 8.310 nan 0.000 0.487 177 W N 2.048 123.142 121.300 -0.344 0.000 2.926 177 W HA 0.609 5.271 4.660 0.004 0.000 0.419 177 W C 1.062 177.488 176.519 -0.156 0.000 0.993 177 W CA -0.527 56.626 57.345 -0.321 0.000 2.025 177 W CB -0.493 28.667 29.460 -0.500 0.000 1.152 177 W HN 0.732 nan 8.180 nan 0.000 0.659 178 G N 1.832 110.667 108.800 0.057 0.000 2.730 178 G HA2 -0.201 3.762 3.960 0.004 0.000 0.686 178 G HA3 -0.201 3.762 3.960 0.004 0.000 0.686 178 G C -1.360 173.609 174.900 0.115 0.000 1.343 178 G CA -0.521 44.619 45.100 0.067 0.000 0.826 178 G HN -0.131 nan 8.290 nan 0.000 0.582 179 P HA -0.005 nan 4.420 nan 0.000 0.237 179 P C 1.013 178.388 177.300 0.125 0.000 1.178 179 P CA 0.759 63.924 63.100 0.108 0.000 0.766 179 P CB 0.065 31.817 31.700 0.086 0.000 0.876 180 N N -1.291 117.489 118.700 0.134 0.000 2.467 180 N HA -0.057 4.686 4.740 0.004 0.000 0.184 180 N C 0.201 175.809 175.510 0.163 0.000 1.106 180 N CA 0.227 53.347 53.050 0.117 0.000 0.892 180 N CB -0.166 38.376 38.487 0.092 0.000 0.969 180 N HN 0.301 nan 8.380 nan 0.000 0.454 181 W N 1.840 123.170 121.300 0.049 0.000 2.376 181 W HA 0.459 5.121 4.660 0.004 0.000 0.322 181 W C 1.154 177.714 176.519 0.068 0.000 1.160 181 W CA 0.651 58.041 57.345 0.074 0.000 1.218 181 W CB 0.579 30.138 29.460 0.164 0.000 1.205 181 W HN 0.274 nan 8.180 nan 0.000 0.559 182 G N 3.785 112.045 108.800 -0.900 0.000 2.611 182 G HA2 -0.346 3.617 3.960 0.004 0.000 0.301 182 G HA3 -0.346 3.617 3.960 0.004 0.000 0.301 182 G C -0.304 174.406 174.900 -0.317 0.000 1.233 182 G CA 0.465 45.075 45.100 -0.817 0.000 0.993 182 G HN 0.677 nan 8.290 nan 0.000 0.553 183 E N 1.321 121.477 120.200 -0.073 0.000 2.026 183 E HA 0.452 4.805 4.350 0.004 0.000 0.253 183 E C 0.172 176.865 176.600 0.155 0.000 1.056 183 E CA 0.126 56.537 56.400 0.018 0.000 0.927 183 E CB 0.357 30.089 29.700 0.054 0.000 1.172 183 E HN 0.541 nan 8.360 nan 0.000 0.445 184 K N 1.369 121.835 120.400 0.109 0.000 3.077 184 K HA -0.223 4.099 4.320 0.004 0.000 0.264 184 K C 0.859 177.604 176.600 0.243 0.000 1.008 184 K CA 0.694 57.082 56.287 0.168 0.000 0.740 184 K CB -2.191 30.408 32.500 0.166 0.000 1.273 184 K HN 1.102 nan 8.250 nan 0.000 0.477 185 G N -3.021 105.904 108.800 0.209 0.000 2.213 185 G HA2 -0.299 3.664 3.960 0.004 0.000 0.226 185 G HA3 -0.299 3.664 3.960 0.004 0.000 0.226 185 G C -0.034 174.889 174.900 0.038 0.000 0.992 185 G CA 0.188 45.364 45.100 0.126 0.000 0.632 185 G HN 0.613 nan 8.290 nan 0.000 0.511 186 Y N -0.199 120.223 120.300 0.204 0.000 2.496 186 Y HA 0.800 5.352 4.550 0.004 0.000 0.331 186 Y C 0.462 176.453 175.900 0.152 0.000 1.140 186 Y CA -0.940 57.265 58.100 0.175 0.000 1.166 186 Y CB 1.691 40.216 38.460 0.107 0.000 1.249 186 Y HN 0.255 nan 8.280 nan 0.000 0.479 187 I N 1.679 122.393 120.570 0.241 0.000 2.582 187 I HA 0.515 4.688 4.170 0.004 0.000 0.292 187 I C -1.197 174.937 176.117 0.028 0.000 1.066 187 I CA -0.928 60.309 61.300 -0.105 0.000 1.053 187 I CB 1.369 39.036 38.000 -0.556 0.000 1.241 187 I HN 0.605 nan 8.210 nan 0.000 0.421 188 R N 7.296 127.808 120.500 0.019 0.000 2.255 188 R HA 0.562 4.904 4.340 0.004 0.000 0.326 188 R C -0.911 175.462 176.300 0.123 0.000 0.986 188 R CA -0.551 55.605 56.100 0.093 0.000 0.847 188 R CB 1.717 31.941 30.300 -0.126 0.000 1.111 188 R HN 0.564 nan 8.270 nan 0.000 0.452 189 I N 2.605 123.304 120.570 0.216 0.000 2.404 189 I HA 0.205 4.378 4.170 0.004 0.000 0.293 189 I C -0.043 176.218 176.117 0.240 0.000 0.992 189 I CA -0.828 60.604 61.300 0.220 0.000 1.149 189 I CB 1.205 39.327 38.000 0.202 0.000 1.315 189 I HN 0.479 nan 8.210 nan 0.000 0.446 190 K N 7.240 127.757 120.400 0.194 0.000 2.550 190 K HA -0.010 4.312 4.320 0.004 0.000 0.280 190 K C -0.295 176.384 176.600 0.131 0.000 0.987 190 K CA 0.171 56.553 56.287 0.159 0.000 1.048 190 K CB 0.471 33.024 32.500 0.088 0.000 0.879 190 K HN 0.598 nan 8.250 nan 0.000 0.491 191 R N 2.690 123.281 120.500 0.152 0.000 2.291 191 R HA 0.092 4.434 4.340 0.004 0.000 0.333 191 R C -0.277 176.099 176.300 0.126 0.000 1.082 191 R CA -0.257 55.939 56.100 0.160 0.000 0.948 191 R CB 0.696 31.072 30.300 0.126 0.000 1.009 191 R HN 0.618 nan 8.270 nan 0.000 0.460 192 A N 2.718 125.590 122.820 0.087 0.000 2.425 192 A HA 0.090 4.412 4.320 0.004 0.000 0.249 192 A C 0.253 177.958 177.584 0.201 0.000 1.084 192 A CA -0.138 51.945 52.037 0.076 0.000 0.781 192 A CB 0.890 19.856 19.000 -0.057 0.000 1.019 192 A HN 0.598 nan 8.150 nan 0.000 0.490 193 S N 1.801 117.574 115.700 0.122 0.000 2.505 193 S HA 0.514 4.986 4.470 0.004 0.000 0.276 193 S C 1.113 175.772 174.600 0.098 0.000 1.274 193 S CA 0.827 59.086 58.200 0.097 0.000 1.053 193 S CB -0.511 62.725 63.200 0.060 0.000 0.919 193 S HN 2.486 nan 8.310 nan 0.000 0.490 194 G N 5.625 114.462 108.800 0.063 0.000 2.550 194 G HA2 -0.254 3.709 3.960 0.004 0.000 0.277 194 G HA3 -0.254 3.709 3.960 0.004 0.000 0.277 194 G C -0.561 174.371 174.900 0.052 0.000 1.190 194 G CA -0.185 44.931 45.100 0.027 0.000 0.971 194 G HN 0.872 nan 8.290 nan 0.000 0.559 195 R N 0.738 121.265 120.500 0.046 0.000 2.316 195 R HA 0.565 4.907 4.340 0.004 0.000 0.314 195 R C 0.134 176.495 176.300 0.101 0.000 1.069 195 R CA 0.776 56.911 56.100 0.058 0.000 0.959 195 R CB 1.004 31.323 30.300 0.032 0.000 0.987 195 R HN 0.907 nan 8.270 nan 0.000 0.446 196 S N 1.350 117.147 115.700 0.160 0.000 2.614 196 S HA 0.106 4.578 4.470 0.004 0.000 0.280 196 S C -0.027 174.680 174.600 0.180 0.000 1.111 196 S CA -0.888 57.401 58.200 0.150 0.000 0.847 196 S CB 1.216 64.505 63.200 0.149 0.000 1.079 196 S HN 0.677 nan 8.310 nan 0.000 0.452 197 K N 1.496 121.934 120.400 0.065 0.000 2.362 197 K HA 0.295 4.618 4.320 0.004 0.000 0.200 197 K C 1.045 177.578 176.600 -0.112 0.000 1.046 197 K CA 0.818 57.127 56.287 0.038 0.000 0.952 197 K CB -0.428 32.081 32.500 0.016 0.000 0.753 197 K HN 1.178 nan 8.250 nan 0.000 0.466 198 G N 0.583 109.184 108.800 -0.333 0.000 2.746 198 G HA2 -0.207 3.756 3.960 0.004 0.000 0.685 198 G HA3 -0.207 3.756 3.960 0.004 0.000 0.685 198 G C -0.491 174.179 174.900 -0.383 0.000 1.350 198 G CA -0.838 43.748 45.100 -0.856 0.000 0.837 198 G HN 0.052 nan 8.290 nan 0.000 0.564 199 T N 0.278 114.634 114.554 -0.329 0.000 2.867 199 T HA 0.344 4.696 4.350 0.004 0.000 0.297 199 T C 1.461 176.138 174.700 -0.038 0.000 0.989 199 T CA 1.060 63.098 62.100 -0.103 0.000 1.159 199 T CB 0.129 68.985 68.868 -0.020 0.000 0.928 199 T HN 1.982 nan 8.240 nan 0.000 0.538 200 c N 2.124 120.737 118.600 0.022 0.000 4.297 200 c HA -0.141 4.432 4.570 0.004 0.000 0.290 200 c C 1.898 175.969 174.090 -0.031 0.000 1.444 200 c CA 0.484 56.828 56.329 0.026 0.000 1.982 200 c CB -2.628 39.925 42.510 0.072 0.000 1.276 200 c HN 1.654 nan 8.230 nan 0.000 0.797 201 G N -1.256 107.513 108.800 -0.053 0.000 2.153 201 G HA2 -0.222 3.740 3.960 0.004 0.000 0.252 201 G HA3 -0.222 3.740 3.960 0.004 0.000 0.252 201 G C 0.606 175.488 174.900 -0.030 0.000 0.994 201 G CA 0.593 45.669 45.100 -0.040 0.000 0.698 201 G HN 1.491 nan 8.290 nan 0.000 0.521 202 V N -0.516 119.353 119.914 -0.075 0.000 2.828 202 V HA -0.084 4.039 4.120 0.004 0.000 0.260 202 V C 1.983 178.175 176.094 0.164 0.000 1.101 202 V CA 2.266 64.571 62.300 0.007 0.000 1.123 202 V CB -0.420 31.411 31.823 0.013 0.000 0.704 202 V HN 0.701 nan 8.190 nan 0.000 0.493 203 Y N -1.056 119.256 120.300 0.019 0.000 2.466 203 Y HA 0.006 4.558 4.550 0.004 0.000 0.272 203 Y C 2.357 178.259 175.900 0.003 0.000 1.169 203 Y CA 0.134 58.232 58.100 -0.004 0.000 1.285 203 Y CB 0.026 38.475 38.460 -0.018 0.000 1.078 203 Y HN 0.218 nan 8.280 nan 0.000 0.523 204 T N -0.586 114.065 114.554 0.161 0.000 2.777 204 T HA -0.147 4.205 4.350 0.004 0.000 0.266 204 T C 0.757 175.549 174.700 0.153 0.000 1.040 204 T CA 1.376 63.555 62.100 0.131 0.000 1.141 204 T CB -0.114 68.815 68.868 0.102 0.000 0.868 204 T HN 0.095 nan 8.240 nan 0.000 0.444 205 S N 0.758 116.557 115.700 0.164 0.000 2.536 205 S HA 0.480 4.952 4.470 0.004 0.000 0.246 205 S C -1.376 173.356 174.600 0.221 0.000 1.077 205 S CA -0.678 57.667 58.200 0.242 0.000 1.091 205 S CB 0.730 64.113 63.200 0.305 0.000 1.148 205 S HN 0.142 nan 8.310 nan 0.000 0.447 206 S N 3.881 119.599 115.700 0.031 0.000 2.532 206 S HA 0.831 5.303 4.470 0.004 0.000 0.299 206 S C -1.332 173.169 174.600 -0.165 0.000 1.105 206 S CA -0.462 57.756 58.200 0.029 0.000 1.018 206 S CB 0.869 64.066 63.200 -0.007 0.000 1.021 206 S HN 0.594 nan 8.310 nan 0.000 0.483 207 F N 2.201 122.270 119.950 0.199 0.000 2.599 207 F HA 0.722 5.252 4.527 0.004 0.000 0.311 207 F C -0.660 175.273 175.800 0.222 0.000 1.076 207 F CA -1.097 57.014 58.000 0.187 0.000 0.937 207 F CB 1.661 40.746 39.000 0.142 0.000 1.282 207 F HN 0.644 nan 8.300 nan 0.000 0.460 208 F N 1.017 121.151 119.950 0.307 0.000 2.588 208 F HA 0.846 5.376 4.527 0.004 0.000 0.310 208 F C -3.254 172.672 175.800 0.210 0.000 1.082 208 F CA -2.913 55.197 58.000 0.183 0.000 0.929 208 F CB 1.498 40.552 39.000 0.090 0.000 1.254 208 F HN 0.065 nan 8.300 nan 0.000 0.455 209 P HA 0.420 nan 4.420 nan 0.000 0.277 209 P C -0.869 176.585 177.300 0.256 0.000 1.240 209 P CA -0.159 63.072 63.100 0.219 0.000 0.798 209 P CB 2.194 33.981 31.700 0.145 0.000 0.979 210 I N 1.642 122.316 120.570 0.174 0.000 2.406 210 I HA 0.363 4.536 4.170 0.004 0.000 0.290 210 I C 0.578 176.759 176.117 0.106 0.000 0.999 210 I CA -0.594 60.797 61.300 0.153 0.000 1.124 210 I CB 2.022 40.084 38.000 0.104 0.000 1.289 210 I HN 0.208 nan 8.210 nan 0.000 0.441 211 K N 5.138 125.591 120.400 0.089 0.000 2.530 211 K HA 0.607 4.930 4.320 0.004 0.000 0.230 211 K C -0.441 176.190 176.600 0.053 0.000 1.002 211 K CA -0.274 56.053 56.287 0.067 0.000 1.014 211 K CB 1.045 33.579 32.500 0.056 0.000 1.286 211 K HN 0.835 nan 8.250 nan 0.000 0.480 212 G N 0.000 108.827 108.800 0.045 0.000 5.446 212 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 212 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 212 G CA 0.000 45.119 45.100 0.032 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925