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 1dxt_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 L N 4.172 125.410 121.223 0.026 0.000 2.278 2 L HA 0.507 4.840 4.340 -0.013 0.000 0.287 2 L C 0.876 177.758 176.870 0.021 0.000 1.072 2 L CA 0.013 54.875 54.840 0.037 0.000 0.819 2 L CB 1.516 43.616 42.059 0.068 0.000 1.176 2 L HN 0.858 nan 8.230 nan 0.000 0.435 3 S N 3.158 118.866 115.700 0.014 0.000 2.608 3 S HA 0.301 4.763 4.470 -0.013 0.000 0.261 3 S C -1.821 172.781 174.600 0.003 0.000 1.314 3 S CA -1.096 57.108 58.200 0.006 0.000 0.992 3 S CB 1.011 64.212 63.200 0.002 0.000 0.935 3 S HN 0.383 nan 8.310 nan 0.000 0.564 4 P HA -0.020 nan 4.420 nan 0.000 0.216 4 P C 1.466 178.761 177.300 -0.007 0.000 1.150 4 P CA 1.816 64.913 63.100 -0.005 0.000 0.837 4 P CB -0.228 31.469 31.700 -0.005 0.000 0.786 5 A N -0.334 122.483 122.820 -0.006 0.000 1.930 5 A HA -0.187 4.126 4.320 -0.013 0.000 0.217 5 A C 2.004 179.583 177.584 -0.008 0.000 1.175 5 A CA 1.750 53.782 52.037 -0.007 0.000 0.627 5 A CB -1.287 17.708 19.000 -0.007 0.000 0.815 5 A HN 0.070 nan 8.150 nan 0.000 0.443 6 D N 0.074 120.472 120.400 -0.003 0.000 2.097 6 D HA -0.132 4.501 4.640 -0.013 0.000 0.195 6 D C 1.893 178.182 176.300 -0.018 0.000 0.989 6 D CA 1.308 55.308 54.000 0.001 0.000 0.827 6 D CB -0.235 40.578 40.800 0.021 0.000 0.966 6 D HN 0.459 nan 8.370 nan 0.000 0.456 7 K N 0.053 120.440 120.400 -0.021 0.000 2.057 7 K HA -0.075 4.237 4.320 -0.013 0.000 0.207 7 K C 2.157 178.723 176.600 -0.056 0.000 1.049 7 K CA 1.138 57.397 56.287 -0.048 0.000 0.931 7 K CB -0.189 32.293 32.500 -0.030 0.000 0.714 7 K HN 0.089 nan 8.250 nan 0.000 0.440 8 T N 1.496 116.031 114.554 -0.032 0.000 2.746 8 T HA -0.091 4.251 4.350 -0.013 0.000 0.267 8 T C 1.588 176.276 174.700 -0.021 0.000 1.039 8 T CA 1.214 63.300 62.100 -0.024 0.000 1.142 8 T CB -0.222 68.638 68.868 -0.013 0.000 0.866 8 T HN 0.189 nan 8.240 nan 0.000 0.444 9 N N 1.007 119.695 118.700 -0.020 0.000 2.043 9 N HA -0.072 4.660 4.740 -0.013 0.000 0.193 9 N C 2.023 177.527 175.510 -0.010 0.000 1.037 9 N CA 0.858 53.903 53.050 -0.008 0.000 0.851 9 N CB -0.877 37.606 38.487 -0.007 0.000 1.027 9 N HN 0.195 nan 8.380 nan 0.000 0.422 10 V N 1.897 121.772 119.914 -0.065 0.000 2.255 10 V HA -0.224 3.888 4.120 -0.013 0.000 0.247 10 V C 2.182 178.224 176.094 -0.086 0.000 1.051 10 V CA 1.599 63.808 62.300 -0.152 0.000 1.018 10 V CB -0.417 31.143 31.823 -0.438 0.000 0.641 10 V HN 0.343 nan 8.190 nan 0.000 0.445 11 K N 0.279 120.629 120.400 -0.083 0.000 2.097 11 K HA -0.130 4.183 4.320 -0.013 0.000 0.206 11 K C 2.305 178.933 176.600 0.047 0.000 1.049 11 K CA 1.456 57.735 56.287 -0.014 0.000 0.933 11 K CB -0.429 32.052 32.500 -0.032 0.000 0.717 11 K HN 0.485 nan 8.250 nan 0.000 0.442 12 A N 1.818 124.657 122.820 0.032 0.000 1.858 12 A HA -0.115 4.197 4.320 -0.013 0.000 0.216 12 A C 2.452 180.081 177.584 0.075 0.000 1.190 12 A CA 1.874 53.938 52.037 0.045 0.000 0.617 12 A CB -0.780 18.238 19.000 0.031 0.000 0.827 12 A HN 0.321 nan 8.150 nan 0.000 0.443 13 A N -1.708 121.172 122.820 0.101 0.000 1.877 13 A HA -0.204 4.109 4.320 -0.013 0.000 0.216 13 A C 2.164 179.850 177.584 0.170 0.000 1.186 13 A CA 1.385 53.509 52.037 0.145 0.000 0.620 13 A CB -0.910 18.202 19.000 0.186 0.000 0.822 13 A HN 0.823 nan 8.150 nan 0.000 0.443 14 W N 0.622 121.922 121.300 -0.000 0.000 2.402 14 W HA -0.101 4.551 4.660 -0.013 0.000 0.286 14 W C 2.138 178.660 176.519 0.005 0.000 1.221 14 W CA 1.212 58.558 57.345 0.002 0.000 1.257 14 W CB -0.321 29.106 29.460 -0.055 0.000 1.120 14 W HN 0.422 nan 8.180 nan 0.000 0.551 15 G N 0.821 109.691 108.800 0.117 0.000 2.459 15 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.217 15 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.217 15 G C 1.627 176.507 174.900 -0.033 0.000 1.183 15 G CA 0.877 45.998 45.100 0.036 0.000 0.776 15 G HN 0.026 nan 8.290 nan 0.000 0.552 16 K N 0.191 120.584 120.400 -0.011 0.000 2.209 16 K HA -0.005 4.307 4.320 -0.013 0.000 0.204 16 K C 2.640 179.214 176.600 -0.045 0.000 1.048 16 K CA 0.619 56.904 56.287 -0.004 0.000 0.940 16 K CB -0.413 32.110 32.500 0.038 0.000 0.729 16 K HN 0.275 nan 8.250 nan 0.000 0.451 17 V N 0.167 119.975 119.914 -0.176 0.000 2.295 17 V HA -0.200 3.913 4.120 -0.013 0.000 0.246 17 V C 1.832 177.725 176.094 -0.335 0.000 1.049 17 V CA 1.776 63.879 62.300 -0.327 0.000 1.024 17 V CB -0.984 30.375 31.823 -0.775 0.000 0.648 17 V HN 0.661 nan 8.190 nan 0.000 0.447 18 G N 0.139 108.733 108.800 -0.344 0.000 2.660 18 G HA2 -0.381 3.571 3.960 -0.013 0.000 0.321 18 G HA3 -0.381 3.571 3.960 -0.013 0.000 0.321 18 G C 1.147 175.838 174.900 -0.348 0.000 1.246 18 G CA 0.812 45.754 45.100 -0.263 0.000 1.000 18 G HN 1.193 nan 8.290 nan 0.000 0.550 19 A N -0.961 121.611 122.820 -0.414 0.000 2.168 19 A HA 0.161 4.474 4.320 -0.013 0.000 0.215 19 A C 1.730 178.919 177.584 -0.657 0.000 1.152 19 A CA 1.899 53.643 52.037 -0.488 0.000 0.716 19 A CB -0.475 18.244 19.000 -0.468 0.000 0.794 19 A HN 0.729 nan 8.150 nan 0.000 0.465 20 H N -0.757 118.025 119.070 -0.480 0.000 2.539 20 H HA 0.277 4.825 4.556 -0.013 0.000 0.267 20 H C 2.254 177.044 175.328 -0.896 0.000 0.982 20 H CA 0.567 56.175 56.048 -0.732 0.000 1.146 20 H CB -0.247 28.829 29.762 -1.142 0.000 1.382 20 H HN 0.541 nan 8.280 nan 0.000 0.577 21 A N 1.364 123.826 122.820 -0.595 0.000 1.896 21 A HA -0.231 4.081 4.320 -0.013 0.000 0.220 21 A C 2.802 180.265 177.584 -0.202 0.000 1.206 21 A CA 2.047 53.828 52.037 -0.427 0.000 0.647 21 A CB -1.298 17.540 19.000 -0.271 0.000 0.828 21 A HN 0.478 nan 8.150 nan 0.000 0.455 22 G N -0.961 107.751 108.800 -0.147 0.000 2.446 22 G HA2 -0.288 3.665 3.960 -0.013 0.000 0.217 22 G HA3 -0.288 3.665 3.960 -0.013 0.000 0.217 22 G C 1.505 176.384 174.900 -0.034 0.000 1.168 22 G CA 1.181 46.248 45.100 -0.055 0.000 0.771 22 G HN 0.713 nan 8.290 nan 0.000 0.551 23 E N -0.619 119.532 120.200 -0.081 0.000 2.077 23 E HA -0.173 4.170 4.350 -0.013 0.000 0.193 23 E C 2.153 178.826 176.600 0.121 0.000 0.989 23 E CA 0.912 57.314 56.400 0.003 0.000 0.800 23 E CB -0.182 29.511 29.700 -0.012 0.000 0.746 23 E HN 0.506 nan 8.360 nan 0.000 0.452 24 Y N -0.098 120.128 120.300 -0.123 0.000 2.314 24 Y HA 0.055 4.598 4.550 -0.013 0.000 0.293 24 Y C 2.463 178.337 175.900 -0.043 0.000 1.129 24 Y CA 0.912 58.924 58.100 -0.147 0.000 1.201 24 Y CB -1.190 37.136 38.460 -0.224 0.000 0.999 24 Y HN 0.149 nan 8.280 nan 0.000 0.541 25 G N -0.301 108.585 108.800 0.143 0.000 2.402 25 G HA2 -0.147 3.805 3.960 -0.013 0.000 0.216 25 G HA3 -0.147 3.805 3.960 -0.013 0.000 0.216 25 G C 1.959 176.900 174.900 0.070 0.000 1.162 25 G CA 1.037 46.202 45.100 0.109 0.000 0.777 25 G HN 0.431 nan 8.290 nan 0.000 0.539 26 A N 0.662 123.525 122.820 0.073 0.000 1.898 26 A HA -0.010 4.303 4.320 -0.013 0.000 0.216 26 A C 2.140 179.763 177.584 0.066 0.000 1.181 26 A CA 1.981 54.062 52.037 0.072 0.000 0.620 26 A CB -0.448 18.595 19.000 0.071 0.000 0.819 26 A HN 0.467 nan 8.150 nan 0.000 0.442 27 E N -0.109 120.138 120.200 0.080 0.000 2.077 27 E HA -0.123 4.219 4.350 -0.013 0.000 0.193 27 E C 2.135 178.748 176.600 0.021 0.000 0.989 27 E CA 0.984 57.428 56.400 0.073 0.000 0.800 27 E CB -0.245 29.511 29.700 0.094 0.000 0.746 27 E HN 0.533 nan 8.360 nan 0.000 0.452 28 A N 1.064 123.891 122.820 0.011 0.000 1.902 28 A HA -0.161 4.151 4.320 -0.013 0.000 0.217 28 A C 2.197 179.716 177.584 -0.108 0.000 1.181 28 A CA 1.154 53.174 52.037 -0.028 0.000 0.623 28 A CB -0.653 18.354 19.000 0.011 0.000 0.818 28 A HN 0.303 nan 8.150 nan 0.000 0.443 29 L N -0.950 120.182 121.223 -0.152 0.000 2.017 29 L HA -0.214 4.119 4.340 -0.013 0.000 0.208 29 L C 2.673 179.221 176.870 -0.537 0.000 1.073 29 L CA 1.871 56.443 54.840 -0.448 0.000 0.745 29 L CB -0.527 41.364 42.059 -0.281 0.000 0.894 29 L HN 0.607 nan 8.230 nan 0.000 0.432 30 E N 0.413 120.542 120.200 -0.119 0.000 2.085 30 E HA -0.261 4.081 4.350 -0.013 0.000 0.194 30 E C 2.348 178.955 176.600 0.012 0.000 0.994 30 E CA 1.318 57.756 56.400 0.063 0.000 0.801 30 E CB 0.079 29.865 29.700 0.143 0.000 0.743 30 E HN 0.340 nan 8.360 nan 0.000 0.453 31 R N -0.054 120.424 120.500 -0.036 0.000 2.091 31 R HA -0.147 4.186 4.340 -0.013 0.000 0.238 31 R C 2.585 178.875 176.300 -0.017 0.000 1.136 31 R CA 1.807 57.890 56.100 -0.030 0.000 0.959 31 R CB -0.377 29.901 30.300 -0.036 0.000 0.856 31 R HN 0.358 nan 8.270 nan 0.000 0.437 32 M N 0.093 119.658 119.600 -0.058 0.000 2.086 32 M HA -0.173 4.299 4.480 -0.013 0.000 0.261 32 M C 1.442 177.795 176.300 0.088 0.000 1.067 32 M CA 1.822 57.147 55.300 0.042 0.000 1.116 32 M CB -0.050 32.457 32.600 -0.154 0.000 1.348 32 M HN 0.020 nan 8.290 nan 0.000 0.407 33 F N 0.644 120.645 119.950 0.086 0.000 2.171 33 F HA -0.151 4.368 4.527 -0.014 0.000 0.300 33 F C 2.092 177.913 175.800 0.035 0.000 1.090 33 F CA 1.145 59.181 58.000 0.059 0.000 1.293 33 F CB -1.067 37.940 39.000 0.010 0.000 1.013 33 F HN 0.168 nan 8.300 nan 0.000 0.486 34 L N -1.467 119.858 121.223 0.170 0.000 2.095 34 L HA -0.105 4.227 4.340 -0.013 0.000 0.204 34 L C 2.345 179.181 176.870 -0.057 0.000 1.080 34 L CA 1.038 55.910 54.840 0.053 0.000 0.759 34 L CB -0.747 41.324 42.059 0.021 0.000 0.914 34 L HN 0.011 nan 8.230 nan 0.000 0.439 35 S N -0.590 115.004 115.700 -0.176 0.000 2.395 35 S HA 0.040 4.502 4.470 -0.013 0.000 0.225 35 S C 0.305 174.466 174.600 -0.732 0.000 1.027 35 S CA 0.816 58.689 58.200 -0.544 0.000 0.965 35 S CB 0.037 62.711 63.200 -0.877 0.000 0.812 35 S HN 0.179 nan 8.310 nan 0.000 0.482 36 F N 0.895 120.900 119.950 0.091 0.000 2.686 36 F HA 0.404 4.940 4.527 0.014 0.000 0.365 36 F C -2.348 173.535 175.800 0.138 0.000 1.196 36 F CA -2.517 55.542 58.000 0.098 0.000 1.198 36 F CB 1.102 40.156 39.000 0.090 0.000 1.454 36 F HN -0.064 nan 8.300 nan 0.000 0.539 37 P HA -0.157 nan 4.420 nan 0.000 0.221 37 P C 1.757 179.177 177.300 0.201 0.000 1.145 37 P CA 1.534 64.746 63.100 0.188 0.000 0.795 37 P CB -0.157 31.608 31.700 0.107 0.000 0.775 38 T N -3.551 111.130 114.554 0.211 0.000 2.929 38 T HA -0.148 4.195 4.350 -0.013 0.000 0.271 38 T C 1.692 176.538 174.700 0.242 0.000 1.085 38 T CA 1.843 64.049 62.100 0.178 0.000 1.125 38 T CB -1.768 67.193 68.868 0.155 0.000 0.874 38 T HN 0.249 nan 8.240 nan 0.000 0.494 39 T N -0.150 114.614 114.554 0.349 0.000 3.007 39 T HA 0.036 4.378 4.350 -0.013 0.000 0.270 39 T C 1.751 176.802 174.700 0.585 0.000 1.107 39 T CA 0.771 63.170 62.100 0.499 0.000 1.118 39 T CB -0.492 68.643 68.868 0.444 0.000 0.889 39 T HN 0.446 nan 8.240 nan 0.000 0.506 40 K N 1.395 122.021 120.400 0.377 0.000 2.362 40 K HA -0.014 4.298 4.320 -0.013 0.000 0.200 40 K C 2.547 179.228 176.600 0.135 0.000 1.046 40 K CA 1.384 57.778 56.287 0.179 0.000 0.952 40 K CB -0.377 32.127 32.500 0.007 0.000 0.753 40 K HN 0.676 nan 8.250 nan 0.000 0.466 41 T N -1.844 112.745 114.554 0.058 0.000 2.977 41 T HA -0.163 4.180 4.350 -0.013 0.000 0.271 41 T C 1.389 175.921 174.700 -0.279 0.000 1.105 41 T CA 0.934 62.941 62.100 -0.155 0.000 1.116 41 T CB -0.311 68.386 68.868 -0.285 0.000 0.878 41 T HN 0.194 nan 8.240 nan 0.000 0.509 42 Y N -0.002 120.305 120.300 0.012 0.000 2.490 42 Y HA 0.422 4.960 4.550 -0.019 0.000 0.281 42 Y C 0.374 175.930 175.900 -0.573 0.000 1.174 42 Y CA -0.806 57.135 58.100 -0.265 0.000 1.295 42 Y CB 0.077 38.323 38.460 -0.356 0.000 1.062 42 Y HN 0.244 nan 8.280 nan 0.000 0.522 43 F N 0.305 120.224 119.950 -0.052 0.000 2.623 43 F HA 0.338 4.855 4.527 -0.018 0.000 0.361 43 F C -1.801 173.904 175.800 -0.159 0.000 1.469 43 F CA -2.214 55.608 58.000 -0.296 0.000 1.126 43 F CB 0.633 39.232 39.000 -0.668 0.000 1.221 43 F HN -0.125 nan 8.300 nan 0.000 0.536 44 P HA -0.179 nan 4.420 nan 0.000 0.226 44 P C 1.067 178.476 177.300 0.181 0.000 1.153 44 P CA 1.528 64.697 63.100 0.115 0.000 0.777 44 P CB -0.103 31.636 31.700 0.065 0.000 0.794 45 H N -3.048 116.077 119.070 0.092 0.000 2.539 45 H HA 0.228 4.776 4.556 -0.014 0.000 0.269 45 H C 0.074 175.610 175.328 0.347 0.000 0.980 45 H CA -0.590 55.561 56.048 0.171 0.000 1.152 45 H CB -0.742 29.116 29.762 0.160 0.000 1.407 45 H HN 0.011 nan 8.280 nan 0.000 0.564 46 F N 1.785 121.567 119.950 -0.279 0.000 2.440 46 F HA 0.264 4.786 4.527 -0.009 0.000 0.328 46 F C 0.373 176.093 175.800 -0.133 0.000 1.070 46 F CA -1.819 56.043 58.000 -0.230 0.000 1.011 46 F CB 1.434 40.275 39.000 -0.264 0.000 1.226 46 F HN -0.037 nan 8.300 nan 0.000 0.491 47 D N 2.385 122.786 120.400 0.002 0.000 2.347 47 D HA 0.196 4.829 4.640 -0.013 0.000 0.235 47 D C 0.214 176.502 176.300 -0.021 0.000 1.149 47 D CA 0.135 54.121 54.000 -0.023 0.000 0.850 47 D CB 0.502 41.269 40.800 -0.055 0.000 1.061 47 D HN 0.474 nan 8.370 nan 0.000 0.487 48 L N 2.748 123.948 121.223 -0.038 0.000 2.653 48 L HA 0.091 4.424 4.340 -0.013 0.000 0.231 48 L C 0.955 177.827 176.870 0.003 0.000 1.153 48 L CA -0.292 54.503 54.840 -0.075 0.000 0.933 48 L CB -0.348 41.553 42.059 -0.264 0.000 1.175 48 L HN 0.305 nan 8.230 nan 0.000 0.473 49 S N -1.906 113.801 115.700 0.012 0.000 2.584 49 S HA 0.014 4.477 4.470 -0.013 0.000 0.270 49 S C 0.076 174.720 174.600 0.074 0.000 1.346 49 S CA -0.525 57.702 58.200 0.045 0.000 1.018 49 S CB 0.584 63.800 63.200 0.025 0.000 0.899 49 S HN 0.282 nan 8.310 nan 0.000 0.542 50 H N 0.792 119.878 119.070 0.027 0.000 3.004 50 H HA 0.384 4.932 4.556 -0.013 0.000 0.316 50 H C 1.545 176.888 175.328 0.025 0.000 1.014 50 H CA 1.341 57.410 56.048 0.034 0.000 1.454 50 H CB -0.281 29.496 29.762 0.025 0.000 1.472 50 H HN 1.153 nan 8.280 nan 0.000 0.571 51 G N 3.049 111.510 108.800 -0.565 0.000 2.175 51 G HA2 -0.304 3.649 3.960 -0.013 0.000 0.244 51 G HA3 -0.304 3.649 3.960 -0.013 0.000 0.244 51 G C 0.512 175.312 174.900 -0.167 0.000 0.982 51 G CA 0.372 45.233 45.100 -0.398 0.000 0.641 51 G HN 0.934 nan 8.290 nan 0.000 0.527 52 S N 0.476 116.113 115.700 -0.104 0.000 2.563 52 S HA 0.478 4.941 4.470 -0.013 0.000 0.294 52 S C 1.870 176.425 174.600 -0.075 0.000 1.279 52 S CA 0.772 58.927 58.200 -0.075 0.000 1.069 52 S CB 0.947 64.113 63.200 -0.057 0.000 0.828 52 S HN 1.700 nan 8.310 nan 0.000 0.497 53 A N 4.426 127.193 122.820 -0.088 0.000 2.015 53 A HA -0.054 4.258 4.320 -0.013 0.000 0.219 53 A C 2.136 179.655 177.584 -0.110 0.000 1.163 53 A CA 1.313 53.303 52.037 -0.079 0.000 0.646 53 A CB -0.489 18.468 19.000 -0.072 0.000 0.806 53 A HN 0.950 nan 8.150 nan 0.000 0.448 54 Q N -0.627 119.050 119.800 -0.204 0.000 2.079 54 Q HA -0.090 4.242 4.340 -0.013 0.000 0.200 54 Q C 2.082 177.950 176.000 -0.220 0.000 0.974 54 Q CA 1.562 57.110 55.803 -0.425 0.000 0.840 54 Q CB -0.229 27.969 28.738 -0.899 0.000 0.898 54 Q HN 0.497 nan 8.270 nan 0.000 0.430 55 V N 1.207 121.101 119.914 -0.033 0.000 2.358 55 V HA -0.245 3.868 4.120 -0.013 0.000 0.246 55 V C 2.030 178.218 176.094 0.158 0.000 1.047 55 V CA 1.654 64.072 62.300 0.197 0.000 1.035 55 V CB -0.400 31.543 31.823 0.199 0.000 0.658 55 V HN 0.287 nan 8.190 nan 0.000 0.452 56 K N 0.294 120.732 120.400 0.063 0.000 2.032 56 K HA -0.151 4.161 4.320 -0.013 0.000 0.209 56 K C 2.255 178.894 176.600 0.065 0.000 1.048 56 K CA 1.641 57.956 56.287 0.047 0.000 0.927 56 K CB -0.710 31.793 32.500 0.004 0.000 0.712 56 K HN 0.555 nan 8.250 nan 0.000 0.441 57 G N 0.408 109.245 108.800 0.061 0.000 2.418 57 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.217 57 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.217 57 G C 1.339 176.337 174.900 0.164 0.000 1.158 57 G CA 1.193 46.342 45.100 0.082 0.000 0.771 57 G HN 0.342 nan 8.290 nan 0.000 0.545 58 H N 0.809 119.973 119.070 0.157 0.000 2.357 58 H HA 0.020 4.568 4.556 -0.015 0.000 0.301 58 H C 2.698 178.140 175.328 0.190 0.000 1.082 58 H CA 1.776 57.980 56.048 0.260 0.000 1.342 58 H CB -0.598 29.447 29.762 0.471 0.000 1.389 58 H HN 0.228 nan 8.280 nan 0.000 0.511 59 G N 0.878 109.741 108.800 0.105 0.000 2.469 59 G HA2 -0.315 3.638 3.960 -0.013 0.000 0.219 59 G HA3 -0.315 3.638 3.960 -0.013 0.000 0.219 59 G C 1.790 176.699 174.900 0.014 0.000 1.150 59 G CA 0.850 45.970 45.100 0.034 0.000 0.763 59 G HN 0.328 nan 8.290 nan 0.000 0.561 60 K N 0.903 121.322 120.400 0.031 0.000 2.057 60 K HA -0.057 4.255 4.320 -0.013 0.000 0.207 60 K C 2.458 179.079 176.600 0.034 0.000 1.049 60 K CA 1.226 57.531 56.287 0.031 0.000 0.931 60 K CB -0.274 32.243 32.500 0.029 0.000 0.714 60 K HN 0.280 nan 8.250 nan 0.000 0.440 61 K N 0.237 120.647 120.400 0.017 0.000 2.026 61 K HA -0.083 4.230 4.320 -0.013 0.000 0.208 61 K C 2.141 178.742 176.600 0.003 0.000 1.048 61 K CA 1.243 57.544 56.287 0.022 0.000 0.929 61 K CB -0.135 32.395 32.500 0.050 0.000 0.713 61 K HN -0.062 nan 8.250 nan 0.000 0.439 62 V N 1.560 121.422 119.914 -0.085 0.000 2.343 62 V HA -0.276 3.836 4.120 -0.013 0.000 0.247 62 V C 2.386 178.527 176.094 0.077 0.000 1.051 62 V CA 2.095 64.377 62.300 -0.031 0.000 1.036 62 V CB -0.671 31.100 31.823 -0.087 0.000 0.654 62 V HN 0.372 nan 8.190 nan 0.000 0.451 63 A N -0.122 122.767 122.820 0.114 0.000 1.902 63 A HA -0.238 4.074 4.320 -0.013 0.000 0.217 63 A C 1.984 179.724 177.584 0.259 0.000 1.181 63 A CA 1.980 54.166 52.037 0.248 0.000 0.623 63 A CB -0.631 18.484 19.000 0.190 0.000 0.818 63 A HN 0.541 nan 8.150 nan 0.000 0.443 64 D N 0.209 120.702 120.400 0.155 0.000 2.144 64 D HA -0.057 4.575 4.640 -0.013 0.000 0.199 64 D C 2.192 178.565 176.300 0.122 0.000 0.984 64 D CA 1.501 55.585 54.000 0.139 0.000 0.834 64 D CB -0.479 40.377 40.800 0.093 0.000 0.955 64 D HN 0.429 nan 8.370 nan 0.000 0.465 65 A N 0.570 123.446 122.820 0.093 0.000 1.933 65 A HA -0.144 4.169 4.320 -0.013 0.000 0.218 65 A C 2.066 179.672 177.584 0.036 0.000 1.175 65 A CA 0.912 52.986 52.037 0.063 0.000 0.628 65 A CB -0.508 18.526 19.000 0.057 0.000 0.814 65 A HN 0.135 nan 8.150 nan 0.000 0.444 66 L N -0.286 120.952 121.223 0.024 0.000 2.093 66 L HA -0.079 4.253 4.340 -0.013 0.000 0.208 66 L C 2.651 179.377 176.870 -0.239 0.000 1.085 66 L CA 2.322 57.086 54.840 -0.127 0.000 0.755 66 L CB -1.524 40.421 42.059 -0.190 0.000 0.904 66 L HN 0.374 nan 8.230 nan 0.000 0.435 67 T N -0.628 113.937 114.554 0.018 0.000 2.746 67 T HA -0.194 4.148 4.350 -0.013 0.000 0.267 67 T C 1.724 176.465 174.700 0.068 0.000 1.039 67 T CA 1.537 63.713 62.100 0.127 0.000 1.142 67 T CB -0.256 68.843 68.868 0.384 0.000 0.866 67 T HN 0.303 nan 8.240 nan 0.000 0.444 68 N N 1.566 120.326 118.700 0.100 0.000 2.120 68 N HA -0.061 4.672 4.740 -0.013 0.000 0.188 68 N C 1.919 177.540 175.510 0.186 0.000 1.024 68 N CA 1.659 54.801 53.050 0.154 0.000 0.852 68 N CB -0.513 38.031 38.487 0.095 0.000 1.003 68 N HN 0.350 nan 8.380 nan 0.000 0.424 69 A N 0.044 122.924 122.820 0.100 0.000 1.902 69 A HA -0.066 4.247 4.320 -0.013 0.000 0.217 69 A C 2.467 180.152 177.584 0.169 0.000 1.181 69 A CA 1.691 53.813 52.037 0.141 0.000 0.623 69 A CB -0.947 18.113 19.000 0.099 0.000 0.818 69 A HN 0.185 nan 8.150 nan 0.000 0.443 70 V N -0.090 119.834 119.914 0.016 0.000 2.287 70 V HA -0.274 3.838 4.120 -0.013 0.000 0.248 70 V C 3.037 179.080 176.094 -0.084 0.000 1.053 70 V CA 2.003 64.195 62.300 -0.180 0.000 1.027 70 V CB -1.243 30.338 31.823 -0.403 0.000 0.646 70 V HN 0.615 nan 8.190 nan 0.000 0.447 71 A N -1.519 121.278 122.820 -0.038 0.000 2.019 71 A HA -0.188 4.124 4.320 -0.013 0.000 0.219 71 A C 1.724 179.081 177.584 -0.378 0.000 1.164 71 A CA 1.420 53.376 52.037 -0.136 0.000 0.644 71 A CB -0.491 18.473 19.000 -0.061 0.000 0.805 71 A HN 0.726 nan 8.150 nan 0.000 0.449 72 H N -1.445 117.632 119.070 0.012 0.000 2.467 72 H HA 0.196 4.744 4.556 -0.013 0.000 0.275 72 H C 1.377 176.722 175.328 0.029 0.000 1.131 72 H CA 0.218 56.277 56.048 0.018 0.000 0.989 72 H CB 0.365 30.138 29.762 0.018 0.000 1.696 72 H HN 0.243 nan 8.280 nan 0.000 0.574 73 V N 0.779 120.728 119.914 0.058 0.000 2.546 73 V HA -0.223 3.889 4.120 -0.013 0.000 0.254 73 V C 1.351 177.488 176.094 0.071 0.000 1.076 73 V CA 2.068 64.422 62.300 0.089 0.000 1.087 73 V CB 0.067 31.915 31.823 0.042 0.000 0.674 73 V HN 0.429 nan 8.190 nan 0.000 0.470 74 D N -0.850 119.576 120.400 0.044 0.000 2.348 74 D HA 0.013 4.645 4.640 -0.013 0.000 0.211 74 D C 0.574 176.904 176.300 0.050 0.000 0.998 74 D CA 0.718 54.740 54.000 0.037 0.000 0.873 74 D CB 0.259 41.070 40.800 0.018 0.000 0.925 74 D HN 0.509 nan 8.370 nan 0.000 0.524 75 D N -0.193 120.256 120.400 0.082 0.000 2.945 75 D HA 0.194 4.826 4.640 -0.013 0.000 0.366 75 D C 1.418 177.765 176.300 0.078 0.000 1.352 75 D CA -0.103 53.947 54.000 0.083 0.000 0.810 75 D CB 0.214 41.083 40.800 0.115 0.000 1.170 75 D HN -0.167 nan 8.370 nan 0.000 0.461 76 M N 0.103 119.737 119.600 0.056 0.000 2.086 76 M HA -0.035 4.437 4.480 -0.013 0.000 0.261 76 M C -0.774 175.519 176.300 -0.012 0.000 1.067 76 M CA 1.687 57.003 55.300 0.027 0.000 1.116 76 M CB -1.043 31.561 32.600 0.007 0.000 1.348 76 M HN 0.103 nan 8.290 nan 0.000 0.407 77 P HA -0.123 nan 4.420 nan 0.000 0.216 77 P C 0.321 177.608 177.300 -0.023 0.000 1.150 77 P CA 1.461 64.544 63.100 -0.028 0.000 0.837 77 P CB -0.331 31.355 31.700 -0.024 0.000 0.786 78 N N -0.162 118.528 118.700 -0.017 0.000 2.173 78 N HA -0.049 4.684 4.740 -0.013 0.000 0.184 78 N C 1.843 177.321 175.510 -0.054 0.000 1.025 78 N CA 1.130 54.165 53.050 -0.025 0.000 0.852 78 N CB -1.084 37.395 38.487 -0.012 0.000 0.998 78 N HN -0.002 nan 8.380 nan 0.000 0.427 79 A N 0.849 123.619 122.820 -0.083 0.000 1.933 79 A HA -0.019 4.293 4.320 -0.013 0.000 0.218 79 A C 1.748 179.279 177.584 -0.089 0.000 1.175 79 A CA 1.080 53.021 52.037 -0.160 0.000 0.628 79 A CB -0.574 18.306 19.000 -0.200 0.000 0.814 79 A HN 0.254 nan 8.150 nan 0.000 0.444 80 L N -0.759 120.434 121.223 -0.051 0.000 2.700 80 L HA 0.107 4.439 4.340 -0.013 0.000 0.234 80 L C 2.193 179.056 176.870 -0.011 0.000 1.156 80 L CA 0.273 55.095 54.840 -0.030 0.000 0.946 80 L CB -0.026 42.005 42.059 -0.047 0.000 1.216 80 L HN 0.393 nan 8.230 nan 0.000 0.493 81 S N 1.104 116.797 115.700 -0.011 0.000 2.359 81 S HA -0.270 4.193 4.470 -0.013 0.000 0.223 81 S C 2.186 176.804 174.600 0.031 0.000 1.039 81 S CA 1.929 60.133 58.200 0.007 0.000 1.042 81 S CB 0.096 63.298 63.200 0.003 0.000 0.915 81 S HN 0.556 nan 8.310 nan 0.000 0.439 82 A N 0.450 123.290 122.820 0.033 0.000 1.969 82 A HA 0.048 4.360 4.320 -0.013 0.000 0.218 82 A C 2.048 179.682 177.584 0.084 0.000 1.169 82 A CA 1.215 53.283 52.037 0.052 0.000 0.635 82 A CB -0.582 18.443 19.000 0.041 0.000 0.810 82 A HN 0.503 nan 8.150 nan 0.000 0.445 83 L N 0.590 121.871 121.223 0.096 0.000 2.156 83 L HA -0.086 4.246 4.340 -0.013 0.000 0.208 83 L C 2.862 179.874 176.870 0.237 0.000 1.095 83 L CA 2.276 57.229 54.840 0.188 0.000 0.770 83 L CB -0.559 41.585 42.059 0.142 0.000 0.914 83 L HN 0.542 nan 8.230 nan 0.000 0.439 84 S N -1.804 113.958 115.700 0.105 0.000 2.383 84 S HA -0.153 4.309 4.470 -0.013 0.000 0.227 84 S C 1.698 176.336 174.600 0.062 0.000 1.026 84 S CA 1.028 59.271 58.200 0.071 0.000 0.981 84 S CB -0.519 62.682 63.200 0.002 0.000 0.818 84 S HN 0.382 nan 8.310 nan 0.000 0.472 85 D N 1.646 122.083 120.400 0.061 0.000 2.097 85 D HA -0.020 4.612 4.640 -0.013 0.000 0.195 85 D C 1.905 178.218 176.300 0.022 0.000 0.989 85 D CA 0.893 54.932 54.000 0.065 0.000 0.827 85 D CB -0.570 40.309 40.800 0.132 0.000 0.966 85 D HN 0.330 nan 8.370 nan 0.000 0.456 86 L N 0.453 121.714 121.223 0.064 0.000 2.012 86 L HA -0.191 4.141 4.340 -0.013 0.000 0.210 86 L C 2.037 178.857 176.870 -0.082 0.000 1.073 86 L CA 1.957 56.796 54.840 -0.000 0.000 0.748 86 L CB -0.567 41.491 42.059 -0.001 0.000 0.891 86 L HN 0.061 nan 8.230 nan 0.000 0.431 87 H N -0.848 118.229 119.070 0.011 0.000 2.357 87 H HA 0.061 4.610 4.556 -0.013 0.000 0.301 87 H C 2.153 177.350 175.328 -0.218 0.000 1.082 87 H CA 1.414 57.495 56.048 0.055 0.000 1.342 87 H CB -0.461 29.484 29.762 0.305 0.000 1.389 87 H HN 0.485 nan 8.280 nan 0.000 0.511 88 A N 0.476 123.128 122.820 -0.280 0.000 1.898 88 A HA -0.170 4.143 4.320 -0.013 0.000 0.216 88 A C 1.514 178.660 177.584 -0.730 0.000 1.181 88 A CA 1.735 53.259 52.037 -0.854 0.000 0.620 88 A CB -0.252 18.273 19.000 -0.793 0.000 0.819 88 A HN 0.469 nan 8.150 nan 0.000 0.442 89 H N -1.824 117.141 119.070 -0.174 0.000 2.639 89 H HA 0.184 4.734 4.556 -0.010 0.000 0.267 89 H C 1.771 177.032 175.328 -0.112 0.000 0.958 89 H CA 1.297 57.270 56.048 -0.126 0.000 1.221 89 H CB 0.331 30.050 29.762 -0.072 0.000 1.446 89 H HN 0.602 nan 8.280 nan 0.000 0.512 90 K N 0.657 121.031 120.400 -0.043 0.000 2.363 90 K HA 0.134 4.446 4.320 -0.013 0.000 0.215 90 K C 1.883 178.424 176.600 -0.098 0.000 1.179 90 K CA 0.025 56.276 56.287 -0.059 0.000 0.856 90 K CB 0.285 32.755 32.500 -0.051 0.000 1.371 90 K HN -0.026 nan 8.250 nan 0.000 0.455 91 L N 1.013 122.152 121.223 -0.141 0.000 2.046 91 L HA 0.001 4.333 4.340 -0.013 0.000 0.208 91 L C 0.540 177.373 176.870 -0.060 0.000 1.077 91 L CA 0.914 55.672 54.840 -0.137 0.000 0.747 91 L CB -0.406 41.500 42.059 -0.254 0.000 0.896 91 L HN 0.291 nan 8.230 nan 0.000 0.432 92 R N -0.466 119.973 120.500 -0.103 0.000 3.264 92 R HA -0.133 4.200 4.340 -0.013 0.000 0.251 92 R C -0.818 175.550 176.300 0.114 0.000 0.971 92 R CA -0.037 56.003 56.100 -0.100 0.000 0.658 92 R CB -1.895 28.358 30.300 -0.079 0.000 1.095 92 R HN 0.056 nan 8.270 nan 0.000 0.443 93 V N 1.081 121.082 119.914 0.145 0.000 2.508 93 V HA 0.016 4.128 4.120 -0.013 0.000 0.281 93 V C 1.144 177.392 176.094 0.256 0.000 1.041 93 V CA -0.271 61.972 62.300 -0.096 0.000 1.016 93 V CB 1.242 32.871 31.823 -0.323 0.000 0.984 93 V HN 0.282 nan 8.190 nan 0.000 0.478 94 D N 6.572 127.101 120.400 0.215 0.000 2.488 94 D HA 0.021 4.653 4.640 -0.013 0.000 0.238 94 D C -1.569 174.862 176.300 0.218 0.000 1.138 94 D CA -1.088 53.071 54.000 0.265 0.000 0.873 94 D CB 1.858 42.807 40.800 0.249 0.000 1.183 94 D HN 0.270 nan 8.370 nan 0.000 0.458 95 P HA -0.148 nan 4.420 nan 0.000 0.218 95 P C 1.542 178.933 177.300 0.152 0.000 1.146 95 P CA 0.455 63.600 63.100 0.075 0.000 0.813 95 P CB 0.299 31.894 31.700 -0.174 0.000 0.778 96 V N -0.275 119.692 119.914 0.088 0.000 2.469 96 V HA -0.284 3.828 4.120 -0.013 0.000 0.251 96 V C 1.727 177.831 176.094 0.016 0.000 1.064 96 V CA 2.141 64.466 62.300 0.042 0.000 1.066 96 V CB -1.491 30.356 31.823 0.040 0.000 0.667 96 V HN 0.201 nan 8.190 nan 0.000 0.461 97 N N -0.332 118.371 118.700 0.004 0.000 2.381 97 N HA -0.101 4.631 4.740 -0.013 0.000 0.182 97 N C 1.555 176.939 175.510 -0.211 0.000 1.025 97 N CA 1.065 54.037 53.050 -0.129 0.000 0.888 97 N CB -0.292 38.073 38.487 -0.203 0.000 0.965 97 N HN 0.450 nan 8.380 nan 0.000 0.438 98 F N 1.778 121.659 119.950 -0.114 0.000 2.171 98 F HA -0.121 4.388 4.527 -0.031 0.000 0.300 98 F C 2.346 178.082 175.800 -0.106 0.000 1.090 98 F CA 0.892 58.820 58.000 -0.119 0.000 1.293 98 F CB -0.209 38.695 39.000 -0.161 0.000 1.013 98 F HN 0.095 nan 8.300 nan 0.000 0.486 99 K N 0.978 121.405 120.400 0.045 0.000 2.148 99 K HA -0.116 4.197 4.320 -0.013 0.000 0.204 99 K C 1.788 178.339 176.600 -0.081 0.000 1.050 99 K CA 1.473 57.750 56.287 -0.016 0.000 0.942 99 K CB -0.683 31.794 32.500 -0.039 0.000 0.724 99 K HN 0.337 nan 8.250 nan 0.000 0.446 100 L N 1.048 122.155 121.223 -0.194 0.000 2.044 100 L HA -0.076 4.257 4.340 -0.013 0.000 0.205 100 L C 2.720 179.525 176.870 -0.108 0.000 1.075 100 L CA 0.735 55.355 54.840 -0.366 0.000 0.747 100 L CB -0.580 41.123 42.059 -0.594 0.000 0.903 100 L HN 0.172 nan 8.230 nan 0.000 0.435 101 L N -0.447 120.723 121.223 -0.087 0.000 2.046 101 L HA -0.205 4.127 4.340 -0.013 0.000 0.208 101 L C 2.739 179.623 176.870 0.023 0.000 1.077 101 L CA 1.353 56.169 54.840 -0.040 0.000 0.747 101 L CB -0.101 41.905 42.059 -0.087 0.000 0.896 101 L HN 0.276 nan 8.230 nan 0.000 0.432 102 S N -1.169 114.556 115.700 0.041 0.000 2.359 102 S HA -0.298 4.165 4.470 -0.013 0.000 0.223 102 S C 1.852 176.525 174.600 0.121 0.000 1.039 102 S CA 1.540 59.788 58.200 0.080 0.000 1.042 102 S CB -0.627 62.618 63.200 0.074 0.000 0.915 102 S HN 0.605 nan 8.310 nan 0.000 0.439 103 H N 0.080 119.175 119.070 0.042 0.000 2.352 103 H HA -0.121 4.434 4.556 -0.002 0.000 0.299 103 H C 2.119 177.503 175.328 0.093 0.000 1.097 103 H CA 1.796 57.894 56.048 0.084 0.000 1.311 103 H CB -0.371 29.442 29.762 0.084 0.000 1.377 103 H HN 0.408 nan 8.280 nan 0.000 0.504 104 C N 0.727 120.030 119.300 0.004 0.000 2.422 104 C HA -0.100 4.353 4.460 -0.013 0.000 0.279 104 C C 2.907 177.852 174.990 -0.075 0.000 1.305 104 C CA 0.152 59.135 59.018 -0.059 0.000 1.757 104 C CB -1.043 26.733 27.740 0.059 0.000 1.962 104 C HN 0.493 nan 8.230 nan 0.000 0.499 105 L N -0.007 121.211 121.223 -0.007 0.000 2.056 105 L HA -0.045 4.287 4.340 -0.013 0.000 0.207 105 L C 2.309 179.182 176.870 0.005 0.000 1.078 105 L CA 1.607 56.475 54.840 0.046 0.000 0.749 105 L CB -1.373 40.761 42.059 0.124 0.000 0.901 105 L HN 0.181 nan 8.230 nan 0.000 0.433 106 L N -1.213 120.005 121.223 -0.009 0.000 2.017 106 L HA -0.178 4.155 4.340 -0.013 0.000 0.208 106 L C 2.554 179.247 176.870 -0.295 0.000 1.073 106 L CA 1.385 56.203 54.840 -0.037 0.000 0.745 106 L CB -0.819 41.290 42.059 0.083 0.000 0.894 106 L HN 0.028 nan 8.230 nan 0.000 0.432 107 V N -1.096 118.623 119.914 -0.325 0.000 2.332 107 V HA -0.319 3.793 4.120 -0.013 0.000 0.248 107 V C 2.419 178.311 176.094 -0.335 0.000 1.055 107 V CA 2.152 64.235 62.300 -0.363 0.000 1.038 107 V CB -0.988 30.631 31.823 -0.340 0.000 0.651 107 V HN 0.499 nan 8.190 nan 0.000 0.450 108 T N 0.293 114.703 114.554 -0.240 0.000 2.708 108 T HA -0.141 4.202 4.350 -0.013 0.000 0.266 108 T C 1.873 176.412 174.700 -0.269 0.000 1.037 108 T CA 1.348 63.334 62.100 -0.190 0.000 1.146 108 T CB -0.303 68.497 68.868 -0.113 0.000 0.865 108 T HN 0.153 nan 8.240 nan 0.000 0.435 109 L N 1.291 122.337 121.223 -0.295 0.000 2.017 109 L HA 0.064 4.396 4.340 -0.013 0.000 0.208 109 L C 2.848 179.399 176.870 -0.532 0.000 1.073 109 L CA 1.585 56.242 54.840 -0.305 0.000 0.745 109 L CB -1.486 40.520 42.059 -0.089 0.000 0.894 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N -0.679 121.545 122.820 -0.992 0.000 1.908 110 A HA -0.197 4.115 4.320 -0.013 0.000 0.218 110 A C 2.400 179.667 177.584 -0.528 0.000 1.181 110 A CA 1.939 53.285 52.037 -1.152 0.000 0.627 110 A CB -0.876 17.420 19.000 -1.174 0.000 0.818 110 A HN 0.404 nan 8.150 nan 0.000 0.445 111 A N -2.303 120.242 122.820 -0.458 0.000 2.119 111 A HA -0.057 4.256 4.320 -0.013 0.000 0.217 111 A C 1.857 179.111 177.584 -0.550 0.000 1.153 111 A CA 1.314 53.086 52.037 -0.442 0.000 0.692 111 A CB -0.536 18.193 19.000 -0.453 0.000 0.799 111 A HN 0.698 nan 8.150 nan 0.000 0.458 112 H N -1.754 117.094 119.070 -0.370 0.000 2.855 112 H HA 0.318 4.865 4.556 -0.014 0.000 0.259 112 H C -0.089 175.124 175.328 -0.192 0.000 0.972 112 H CA 0.174 56.019 56.048 -0.339 0.000 1.213 112 H CB 0.505 29.862 29.762 -0.675 0.000 1.451 112 H HN 0.280 nan 8.280 nan 0.000 0.484 113 L N 3.536 124.722 121.223 -0.063 0.000 2.825 113 L HA 0.192 4.524 4.340 -0.013 0.000 0.236 113 L C -1.611 175.284 176.870 0.041 0.000 1.301 113 L CA -1.355 53.499 54.840 0.023 0.000 0.977 113 L CB 1.099 43.209 42.059 0.086 0.000 1.300 113 L HN -0.047 nan 8.230 nan 0.000 0.486 114 P HA -0.278 nan 4.420 nan 0.000 0.214 114 P C 1.519 178.864 177.300 0.075 0.000 1.169 114 P CA 1.915 65.030 63.100 0.025 0.000 0.908 114 P CB 0.435 32.130 31.700 -0.008 0.000 0.791 115 A N 0.329 123.183 122.820 0.057 0.000 1.908 115 A HA -0.199 4.113 4.320 -0.013 0.000 0.218 115 A C 2.089 179.718 177.584 0.075 0.000 1.181 115 A CA 1.974 54.045 52.037 0.057 0.000 0.627 115 A CB -0.987 18.037 19.000 0.040 0.000 0.818 115 A HN 0.187 nan 8.150 nan 0.000 0.445 116 E N -0.984 119.275 120.200 0.099 0.000 2.230 116 E HA 0.005 4.348 4.350 -0.013 0.000 0.192 116 E C 0.521 177.209 176.600 0.146 0.000 0.987 116 E CA 0.062 56.527 56.400 0.108 0.000 0.841 116 E CB -0.575 29.195 29.700 0.116 0.000 0.783 116 E HN 0.539 nan 8.360 nan 0.000 0.481 117 F N 2.963 122.923 119.950 0.017 0.000 2.668 117 F HA 0.078 4.595 4.527 -0.017 0.000 0.365 117 F C 0.247 176.071 175.800 0.039 0.000 1.165 117 F CA 0.081 58.091 58.000 0.016 0.000 1.344 117 F CB -0.517 38.467 39.000 -0.028 0.000 1.658 117 F HN -0.291 nan 8.300 nan 0.000 0.620 118 T N 2.767 117.267 114.554 -0.091 0.000 2.802 118 T HA 0.044 4.387 4.350 -0.013 0.000 0.305 118 T C -1.138 173.459 174.700 -0.171 0.000 1.053 118 T CA -0.846 61.204 62.100 -0.084 0.000 1.058 118 T CB 1.190 70.028 68.868 -0.049 0.000 0.988 118 T HN 0.135 nan 8.240 nan 0.000 0.539 119 P HA -0.065 nan 4.420 nan 0.000 0.215 119 P C 1.236 178.470 177.300 -0.110 0.000 1.153 119 P CA 1.038 64.087 63.100 -0.085 0.000 0.853 119 P CB 0.001 31.673 31.700 -0.048 0.000 0.788 120 A N -0.711 122.060 122.820 -0.082 0.000 1.902 120 A HA -0.148 4.164 4.320 -0.013 0.000 0.217 120 A C 2.341 179.882 177.584 -0.071 0.000 1.181 120 A CA 1.764 53.761 52.037 -0.066 0.000 0.623 120 A CB -1.667 17.308 19.000 -0.042 0.000 0.818 120 A HN 0.038 nan 8.150 nan 0.000 0.443 121 V N -0.562 119.294 119.914 -0.098 0.000 2.358 121 V HA -0.269 3.843 4.120 -0.013 0.000 0.246 121 V C 2.392 178.406 176.094 -0.133 0.000 1.047 121 V CA 2.175 64.419 62.300 -0.093 0.000 1.035 121 V CB -1.022 30.756 31.823 -0.075 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.280 119.058 119.070 -0.486 0.000 2.319 122 H HA -0.220 4.326 4.556 -0.016 0.000 0.297 122 H C 2.249 177.478 175.328 -0.166 0.000 1.097 122 H CA 1.576 57.282 56.048 -0.569 0.000 1.285 122 H CB 0.091 29.417 29.762 -0.727 0.000 1.368 122 H HN 0.421 nan 8.280 nan 0.000 0.495 123 A N 0.141 122.927 122.820 -0.057 0.000 1.877 123 A HA -0.173 4.140 4.320 -0.013 0.000 0.216 123 A C 2.612 180.212 177.584 0.027 0.000 1.186 123 A CA 1.792 53.795 52.037 -0.057 0.000 0.620 123 A CB -0.822 18.123 19.000 -0.092 0.000 0.822 123 A HN 0.507 nan 8.150 nan 0.000 0.443 124 S N -0.128 115.589 115.700 0.027 0.000 2.368 124 S HA -0.101 4.361 4.470 -0.013 0.000 0.225 124 S C 1.834 176.511 174.600 0.129 0.000 1.030 124 S CA 1.448 59.683 58.200 0.058 0.000 0.999 124 S CB -0.460 62.757 63.200 0.027 0.000 0.844 124 S HN 0.492 nan 8.310 nan 0.000 0.459 125 L N 1.023 122.340 121.223 0.156 0.000 2.046 125 L HA -0.163 4.170 4.340 -0.013 0.000 0.208 125 L C 2.413 179.450 176.870 0.278 0.000 1.077 125 L CA 1.463 56.458 54.840 0.259 0.000 0.747 125 L CB -0.555 41.679 42.059 0.291 0.000 0.896 125 L HN 0.258 nan 8.230 nan 0.000 0.432 126 D N 0.132 120.673 120.400 0.235 0.000 2.097 126 D HA -0.197 4.436 4.640 -0.013 0.000 0.195 126 D C 2.174 178.548 176.300 0.125 0.000 0.989 126 D CA 1.386 55.501 54.000 0.192 0.000 0.827 126 D CB 0.160 41.073 40.800 0.188 0.000 0.966 126 D HN 0.099 nan 8.370 nan 0.000 0.456 127 K N -0.841 119.626 120.400 0.112 0.000 2.057 127 K HA -0.137 4.175 4.320 -0.013 0.000 0.207 127 K C 2.092 178.748 176.600 0.093 0.000 1.049 127 K CA 0.967 57.300 56.287 0.077 0.000 0.931 127 K CB -0.365 32.177 32.500 0.070 0.000 0.714 127 K HN 0.194 nan 8.250 nan 0.000 0.440 128 F N 2.002 121.954 119.950 0.003 0.000 2.069 128 F HA -0.187 4.335 4.527 -0.008 0.000 0.298 128 F C 1.760 177.543 175.800 -0.029 0.000 1.113 128 F CA 1.422 59.410 58.000 -0.020 0.000 1.214 128 F CB -0.346 38.640 39.000 -0.024 0.000 0.978 128 F HN -0.114 nan 8.300 nan 0.000 0.474 129 L N -0.036 121.109 121.223 -0.129 0.000 2.131 129 L HA -0.182 4.151 4.340 -0.013 0.000 0.210 129 L C 2.764 179.520 176.870 -0.190 0.000 1.092 129 L CA 1.074 55.781 54.840 -0.222 0.000 0.759 129 L CB -1.207 40.853 42.059 0.002 0.000 0.903 129 L HN 0.290 nan 8.230 nan 0.000 0.435 130 A N -0.658 122.097 122.820 -0.108 0.000 1.930 130 A HA -0.159 4.154 4.320 -0.013 0.000 0.217 130 A C 2.513 179.998 177.584 -0.164 0.000 1.175 130 A CA 1.898 53.873 52.037 -0.104 0.000 0.627 130 A CB -0.462 18.506 19.000 -0.053 0.000 0.815 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 S N -0.298 115.290 115.700 -0.187 0.000 2.355 131 S HA -0.127 4.336 4.470 -0.013 0.000 0.222 131 S C 1.913 176.347 174.600 -0.277 0.000 1.031 131 S CA 1.407 59.489 58.200 -0.197 0.000 0.993 131 S CB -0.527 62.583 63.200 -0.151 0.000 0.859 131 S HN 0.342 nan 8.310 nan 0.000 0.453 132 V N 1.889 121.551 119.914 -0.420 0.000 2.287 132 V HA -0.197 3.916 4.120 -0.013 0.000 0.248 132 V C 2.474 178.374 176.094 -0.324 0.000 1.053 132 V CA 2.010 64.065 62.300 -0.409 0.000 1.027 132 V CB -1.027 30.473 31.823 -0.539 0.000 0.646 132 V HN 0.427 nan 8.190 nan 0.000 0.447 133 S N -0.389 115.133 115.700 -0.297 0.000 2.370 133 S HA -0.232 4.231 4.470 -0.013 0.000 0.226 133 S C 2.080 176.388 174.600 -0.486 0.000 1.033 133 S CA 2.053 60.027 58.200 -0.377 0.000 1.011 133 S CB -0.485 62.588 63.200 -0.211 0.000 0.852 133 S HN 0.704 nan 8.310 nan 0.000 0.457 134 T N 1.986 116.340 114.554 -0.333 0.000 2.708 134 T HA -0.068 4.274 4.350 -0.013 0.000 0.266 134 T C 1.937 176.465 174.700 -0.286 0.000 1.037 134 T CA 1.301 63.227 62.100 -0.291 0.000 1.146 134 T CB -0.431 68.321 68.868 -0.193 0.000 0.865 134 T HN 0.186 nan 8.240 nan 0.000 0.435 135 V N 1.564 121.326 119.914 -0.253 0.000 2.295 135 V HA -0.089 4.024 4.120 -0.013 0.000 0.246 135 V C 2.467 178.418 176.094 -0.239 0.000 1.049 135 V CA 1.397 63.576 62.300 -0.201 0.000 1.024 135 V CB -0.632 31.094 31.823 -0.161 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N -0.470 120.546 121.223 -0.344 0.000 2.353 136 L HA -0.138 4.195 4.340 -0.013 0.000 0.220 136 L C 2.111 178.744 176.870 -0.394 0.000 1.133 136 L CA 1.517 56.131 54.840 -0.376 0.000 0.798 136 L CB -0.489 41.264 42.059 -0.509 0.000 0.922 136 L HN 0.353 nan 8.230 nan 0.000 0.445 137 T N -2.342 111.881 114.554 -0.550 0.000 3.044 137 T HA 0.053 4.395 4.350 -0.013 0.000 0.260 137 T C 1.820 176.322 174.700 -0.331 0.000 1.019 137 T CA 0.100 61.769 62.100 -0.718 0.000 0.921 137 T CB 0.409 68.663 68.868 -1.023 0.000 1.053 137 T HN 0.091 nan 8.240 nan 0.000 0.533 138 S N 1.519 117.106 115.700 -0.187 0.000 2.387 138 S HA -0.049 4.414 4.470 -0.013 0.000 0.230 138 S C 1.573 176.169 174.600 -0.007 0.000 1.035 138 S CA 1.294 59.437 58.200 -0.095 0.000 1.014 138 S CB -0.007 63.145 63.200 -0.080 0.000 0.836 138 S HN 0.456 nan 8.310 nan 0.000 0.466 139 K N -0.625 119.805 120.400 0.050 0.000 2.440 139 K HA 0.204 4.516 4.320 -0.013 0.000 0.206 139 K C 0.512 177.163 176.600 0.085 0.000 1.025 139 K CA -0.181 56.145 56.287 0.065 0.000 1.135 139 K CB 0.204 32.722 32.500 0.031 0.000 0.856 139 K HN 0.246 nan 8.250 nan 0.000 0.502 140 Y N 1.855 122.093 120.300 -0.103 0.000 2.224 140 Y HA -0.182 4.365 4.550 -0.004 0.000 0.289 140 Y C 1.051 176.946 175.900 -0.008 0.000 1.146 140 Y CA 0.998 59.051 58.100 -0.077 0.000 1.182 140 Y CB 0.082 38.503 38.460 -0.065 0.000 0.983 140 Y HN 0.135 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.589 120.500 0.149 0.000 2.786 141 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 141 R CA 0.000 56.160 56.100 0.099 0.000 0.921 141 R CB 0.000 30.354 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535