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 1rq4_1_A 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 0.015 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 -0.000 0.000 1.184 2 L N 3.896 125.135 121.223 0.027 0.000 2.371 2 L HA 0.640 4.978 4.340 -0.002 0.000 0.272 2 L C 0.759 177.643 176.870 0.023 0.000 1.124 2 L CA 0.154 55.017 54.840 0.039 0.000 0.816 2 L CB 1.611 43.709 42.059 0.065 0.000 1.129 2 L HN 0.862 nan 8.230 nan 0.000 0.448 3 S N 1.803 117.514 115.700 0.018 0.000 2.718 3 S HA 0.509 4.977 4.470 -0.002 0.000 0.300 3 S C -2.087 172.518 174.600 0.007 0.000 1.117 3 S CA -1.401 56.805 58.200 0.010 0.000 1.002 3 S CB 1.825 65.028 63.200 0.005 0.000 1.092 3 S HN 0.337 nan 8.310 nan 0.000 0.542 4 P HA -0.047 nan 4.420 nan 0.000 0.216 4 P C 1.560 178.859 177.300 -0.002 0.000 1.153 4 P CA 2.061 65.161 63.100 0.001 0.000 0.858 4 P CB -0.272 31.429 31.700 0.001 0.000 0.789 5 A N -0.092 122.726 122.820 -0.002 0.000 1.902 5 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 5 A C 2.034 179.614 177.584 -0.006 0.000 1.181 5 A CA 2.014 54.048 52.037 -0.005 0.000 0.623 5 A CB -1.380 17.616 19.000 -0.006 0.000 0.818 5 A HN 0.107 nan 8.150 nan 0.000 0.443 6 D N -0.026 120.373 120.400 -0.001 0.000 2.097 6 D HA -0.143 4.496 4.640 -0.002 0.000 0.195 6 D C 1.893 178.182 176.300 -0.018 0.000 0.989 6 D CA 1.482 55.483 54.000 0.002 0.000 0.827 6 D CB -0.313 40.501 40.800 0.024 0.000 0.966 6 D HN 0.504 nan 8.370 nan 0.000 0.456 7 K N 0.174 120.564 120.400 -0.017 0.000 2.063 7 K HA -0.096 4.222 4.320 -0.002 0.000 0.208 7 K C 2.242 178.813 176.600 -0.049 0.000 1.048 7 K CA 1.160 57.422 56.287 -0.040 0.000 0.928 7 K CB -0.236 32.253 32.500 -0.019 0.000 0.713 7 K HN 0.029 nan 8.250 nan 0.000 0.442 8 T N 1.150 115.688 114.554 -0.027 0.000 2.708 8 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 8 T C 1.520 176.209 174.700 -0.019 0.000 1.037 8 T CA 1.532 63.621 62.100 -0.019 0.000 1.146 8 T CB -0.333 68.529 68.868 -0.010 0.000 0.865 8 T HN 0.342 nan 8.240 nan 0.000 0.435 9 N N 0.257 118.946 118.700 -0.019 0.000 2.104 9 N HA -0.097 4.642 4.740 -0.002 0.000 0.190 9 N C 1.869 177.370 175.510 -0.014 0.000 1.024 9 N CA 0.983 54.027 53.050 -0.010 0.000 0.853 9 N CB -0.182 38.300 38.487 -0.009 0.000 1.008 9 N HN 0.124 nan 8.380 nan 0.000 0.424 10 V N 1.796 121.670 119.914 -0.066 0.000 2.295 10 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 10 V C 2.153 178.195 176.094 -0.087 0.000 1.049 10 V CA 1.591 63.801 62.300 -0.149 0.000 1.024 10 V CB -0.382 31.196 31.823 -0.408 0.000 0.648 10 V HN 0.277 nan 8.190 nan 0.000 0.447 11 K N 0.166 120.521 120.400 -0.075 0.000 2.057 11 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 11 K C 2.308 178.936 176.600 0.046 0.000 1.049 11 K CA 1.533 57.813 56.287 -0.012 0.000 0.931 11 K CB -0.448 32.037 32.500 -0.024 0.000 0.714 11 K HN 0.473 nan 8.250 nan 0.000 0.440 12 A N 1.483 124.322 122.820 0.031 0.000 1.933 12 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 12 A C 2.343 179.967 177.584 0.067 0.000 1.175 12 A CA 1.898 53.961 52.037 0.042 0.000 0.628 12 A CB -0.506 18.511 19.000 0.029 0.000 0.814 12 A HN 0.349 nan 8.150 nan 0.000 0.444 13 A N -1.826 121.050 122.820 0.093 0.000 1.874 13 A HA -0.102 4.217 4.320 -0.002 0.000 0.214 13 A C 2.123 179.795 177.584 0.147 0.000 1.189 13 A CA 1.089 53.201 52.037 0.126 0.000 0.615 13 A CB -0.805 18.294 19.000 0.164 0.000 0.830 13 A HN 0.795 nan 8.150 nan 0.000 0.443 14 W N 0.871 122.171 121.300 -0.001 0.000 2.425 14 W HA -0.102 4.557 4.660 -0.002 0.000 0.277 14 W C 2.057 178.585 176.519 0.014 0.000 1.231 14 W CA 1.214 58.565 57.345 0.010 0.000 1.248 14 W CB -0.230 29.206 29.460 -0.039 0.000 1.117 14 W HN 0.418 nan 8.180 nan 0.000 0.568 15 G N 0.802 109.672 108.800 0.116 0.000 2.418 15 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 15 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 15 G C 1.576 176.466 174.900 -0.018 0.000 1.158 15 G CA 0.716 45.842 45.100 0.042 0.000 0.771 15 G HN 0.039 nan 8.290 nan 0.000 0.545 16 K N 0.337 120.731 120.400 -0.011 0.000 2.217 16 K HA 0.082 4.401 4.320 -0.002 0.000 0.202 16 K C 2.567 179.144 176.600 -0.039 0.000 1.051 16 K CA 0.306 56.589 56.287 -0.007 0.000 0.952 16 K CB -0.493 32.022 32.500 0.024 0.000 0.736 16 K HN 0.295 nan 8.250 nan 0.000 0.453 17 V N 0.595 120.414 119.914 -0.159 0.000 2.237 17 V HA -0.181 3.938 4.120 -0.002 0.000 0.245 17 V C 1.830 177.763 176.094 -0.269 0.000 1.046 17 V CA 1.957 64.097 62.300 -0.268 0.000 1.007 17 V CB -1.110 30.260 31.823 -0.756 0.000 0.638 17 V HN 0.597 nan 8.190 nan 0.000 0.445 18 G N 0.050 108.661 108.800 -0.315 0.000 2.622 18 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.307 18 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.307 18 G C 0.778 175.513 174.900 -0.275 0.000 1.226 18 G CA 0.497 45.467 45.100 -0.217 0.000 0.997 18 G HN 1.459 nan 8.290 nan 0.000 0.551 19 A N -0.060 122.569 122.820 -0.318 0.000 2.416 19 A HA 0.497 4.815 4.320 -0.002 0.000 0.252 19 A C 1.096 178.288 177.584 -0.652 0.000 1.353 19 A CA 1.146 52.945 52.037 -0.396 0.000 0.996 19 A CB -0.503 18.280 19.000 -0.363 0.000 0.961 19 A HN 0.668 nan 8.150 nan 0.000 0.523 20 H N -1.664 117.124 119.070 -0.471 0.000 3.058 20 H HA 0.279 4.833 4.556 -0.003 0.000 0.266 20 H C 2.080 176.837 175.328 -0.952 0.000 1.135 20 H CA 0.625 56.215 56.048 -0.765 0.000 1.174 20 H CB 0.278 29.397 29.762 -1.072 0.000 1.581 20 H HN 0.557 nan 8.280 nan 0.000 0.553 21 A N 1.070 123.571 122.820 -0.532 0.000 1.859 21 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 21 A C 2.674 180.177 177.584 -0.135 0.000 1.198 21 A CA 1.982 53.818 52.037 -0.335 0.000 0.629 21 A CB -1.228 17.695 19.000 -0.129 0.000 0.830 21 A HN 0.423 nan 8.150 nan 0.000 0.446 22 G N -0.896 107.844 108.800 -0.101 0.000 2.475 22 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.220 22 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.220 22 G C 1.476 176.361 174.900 -0.025 0.000 1.125 22 G CA 1.300 46.383 45.100 -0.029 0.000 0.755 22 G HN 0.706 nan 8.290 nan 0.000 0.565 23 E N -1.032 119.109 120.200 -0.099 0.000 2.112 23 E HA -0.058 4.291 4.350 -0.002 0.000 0.190 23 E C 2.033 178.686 176.600 0.090 0.000 0.979 23 E CA 0.335 56.711 56.400 -0.040 0.000 0.814 23 E CB -0.080 29.558 29.700 -0.103 0.000 0.762 23 E HN 0.466 nan 8.360 nan 0.000 0.460 24 Y N -0.065 120.172 120.300 -0.105 0.000 2.314 24 Y HA 0.102 4.650 4.550 -0.003 0.000 0.293 24 Y C 2.376 178.262 175.900 -0.023 0.000 1.129 24 Y CA 0.984 59.008 58.100 -0.126 0.000 1.201 24 Y CB -1.097 37.250 38.460 -0.188 0.000 0.999 24 Y HN 0.162 nan 8.280 nan 0.000 0.541 25 G N -0.354 108.552 108.800 0.177 0.000 2.422 25 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.218 25 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.218 25 G C 1.914 176.874 174.900 0.100 0.000 1.146 25 G CA 1.043 46.231 45.100 0.147 0.000 0.769 25 G HN 0.437 nan 8.290 nan 0.000 0.547 26 A N 0.460 123.335 122.820 0.092 0.000 1.968 26 A HA 0.100 4.419 4.320 -0.002 0.000 0.217 26 A C 2.107 179.726 177.584 0.058 0.000 1.169 26 A CA 1.793 53.877 52.037 0.078 0.000 0.638 26 A CB -0.300 18.742 19.000 0.070 0.000 0.812 26 A HN 0.477 nan 8.150 nan 0.000 0.446 27 E N 0.063 120.309 120.200 0.076 0.000 2.107 27 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 27 E C 2.047 178.653 176.600 0.011 0.000 0.982 27 E CA 0.864 57.302 56.400 0.064 0.000 0.809 27 E CB -0.224 29.536 29.700 0.099 0.000 0.756 27 E HN 0.510 nan 8.360 nan 0.000 0.459 28 A N 1.095 123.920 122.820 0.008 0.000 1.902 28 A HA -0.135 4.183 4.320 -0.002 0.000 0.217 28 A C 2.172 179.684 177.584 -0.119 0.000 1.181 28 A CA 1.037 53.054 52.037 -0.033 0.000 0.623 28 A CB -0.585 18.423 19.000 0.013 0.000 0.818 28 A HN 0.313 nan 8.150 nan 0.000 0.443 29 L N -1.030 120.096 121.223 -0.162 0.000 2.056 29 L HA -0.174 4.164 4.340 -0.002 0.000 0.207 29 L C 2.668 179.177 176.870 -0.602 0.000 1.078 29 L CA 1.716 56.284 54.840 -0.452 0.000 0.749 29 L CB -0.469 41.378 42.059 -0.353 0.000 0.901 29 L HN 0.562 nan 8.230 nan 0.000 0.433 30 E N 0.356 120.439 120.200 -0.194 0.000 2.077 30 E HA -0.236 4.112 4.350 -0.002 0.000 0.193 30 E C 2.358 178.938 176.600 -0.035 0.000 0.989 30 E CA 1.102 57.499 56.400 -0.005 0.000 0.800 30 E CB 0.132 29.888 29.700 0.093 0.000 0.746 30 E HN 0.361 nan 8.360 nan 0.000 0.452 31 R N -0.008 120.449 120.500 -0.072 0.000 2.073 31 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 31 R C 2.560 178.817 176.300 -0.072 0.000 1.134 31 R CA 1.693 57.752 56.100 -0.069 0.000 0.952 31 R CB -0.349 29.904 30.300 -0.079 0.000 0.850 31 R HN 0.318 nan 8.270 nan 0.000 0.433 32 M N 0.077 119.610 119.600 -0.111 0.000 2.080 32 M HA -0.196 4.282 4.480 -0.002 0.000 0.260 32 M C 1.523 177.851 176.300 0.047 0.000 1.068 32 M CA 1.848 57.141 55.300 -0.012 0.000 1.109 32 M CB -0.075 32.416 32.600 -0.183 0.000 1.342 32 M HN 0.036 nan 8.290 nan 0.000 0.405 33 F N 0.410 120.385 119.950 0.042 0.000 2.216 33 F HA -0.160 4.366 4.527 -0.002 0.000 0.300 33 F C 2.101 177.903 175.800 0.004 0.000 1.085 33 F CA 1.104 59.116 58.000 0.020 0.000 1.326 33 F CB -1.021 37.958 39.000 -0.035 0.000 1.027 33 F HN 0.169 nan 8.300 nan 0.000 0.497 34 L N -1.643 119.658 121.223 0.131 0.000 2.127 34 L HA -0.103 4.235 4.340 -0.002 0.000 0.203 34 L C 2.424 179.243 176.870 -0.085 0.000 1.080 34 L CA 0.944 55.801 54.840 0.028 0.000 0.768 34 L CB -0.712 41.346 42.059 -0.002 0.000 0.924 34 L HN -0.019 nan 8.230 nan 0.000 0.444 35 S N -0.609 114.956 115.700 -0.225 0.000 2.406 35 S HA 0.009 4.477 4.470 -0.002 0.000 0.228 35 S C 0.237 174.361 174.600 -0.795 0.000 1.020 35 S CA 0.928 58.775 58.200 -0.588 0.000 0.965 35 S CB 0.022 62.686 63.200 -0.893 0.000 0.798 35 S HN 0.191 nan 8.310 nan 0.000 0.488 36 F N 0.443 120.443 119.950 0.084 0.000 2.686 36 F HA 0.402 4.928 4.527 -0.002 0.000 0.365 36 F C -2.369 173.509 175.800 0.130 0.000 1.196 36 F CA -2.429 55.629 58.000 0.097 0.000 1.198 36 F CB 1.051 40.108 39.000 0.096 0.000 1.454 36 F HN -0.078 nan 8.300 nan 0.000 0.539 37 P HA -0.142 nan 4.420 nan 0.000 0.221 37 P C 1.763 179.175 177.300 0.186 0.000 1.145 37 P CA 1.498 64.704 63.100 0.177 0.000 0.795 37 P CB -0.121 31.639 31.700 0.100 0.000 0.775 38 T N -3.464 111.209 114.554 0.198 0.000 2.897 38 T HA -0.169 4.180 4.350 -0.002 0.000 0.271 38 T C 1.660 176.495 174.700 0.225 0.000 1.084 38 T CA 1.921 64.121 62.100 0.167 0.000 1.123 38 T CB -1.809 67.153 68.868 0.156 0.000 0.865 38 T HN 0.246 nan 8.240 nan 0.000 0.496 39 T N 0.107 114.859 114.554 0.329 0.000 3.007 39 T HA 0.050 4.398 4.350 -0.002 0.000 0.270 39 T C 1.757 176.775 174.700 0.531 0.000 1.107 39 T CA 0.597 62.978 62.100 0.467 0.000 1.118 39 T CB -0.436 68.700 68.868 0.445 0.000 0.889 39 T HN 0.468 nan 8.240 nan 0.000 0.506 40 K N 1.422 122.019 120.400 0.328 0.000 2.283 40 K HA -0.052 4.266 4.320 -0.002 0.000 0.202 40 K C 2.591 179.259 176.600 0.112 0.000 1.048 40 K CA 1.498 57.861 56.287 0.127 0.000 0.948 40 K CB -0.508 31.967 32.500 -0.042 0.000 0.742 40 K HN 0.673 nan 8.250 nan 0.000 0.458 41 T N -1.555 113.027 114.554 0.047 0.000 2.946 41 T HA -0.178 4.170 4.350 -0.002 0.000 0.271 41 T C 1.411 175.979 174.700 -0.220 0.000 1.104 41 T CA 1.000 63.023 62.100 -0.129 0.000 1.114 41 T CB -0.320 68.386 68.868 -0.271 0.000 0.867 41 T HN 0.203 nan 8.240 nan 0.000 0.513 42 Y N -0.050 120.279 120.300 0.049 0.000 2.466 42 Y HA 0.433 4.982 4.550 -0.002 0.000 0.272 42 Y C 0.304 175.898 175.900 -0.510 0.000 1.169 42 Y CA -0.947 57.035 58.100 -0.197 0.000 1.285 42 Y CB 0.234 38.539 38.460 -0.259 0.000 1.078 42 Y HN 0.242 nan 8.280 nan 0.000 0.523 43 F N 0.274 120.174 119.950 -0.084 0.000 2.577 43 F HA 0.355 4.881 4.527 -0.003 0.000 0.342 43 F C -1.947 173.701 175.800 -0.254 0.000 1.479 43 F CA -2.288 55.486 58.000 -0.376 0.000 1.110 43 F CB 0.716 39.334 39.000 -0.637 0.000 1.306 43 F HN -0.135 nan 8.300 nan 0.000 0.554 44 P HA -0.138 nan 4.420 nan 0.000 0.229 44 P C 1.036 178.440 177.300 0.174 0.000 1.160 44 P CA 1.454 64.624 63.100 0.116 0.000 0.777 44 P CB -0.076 31.684 31.700 0.100 0.000 0.814 45 H N -3.284 115.861 119.070 0.124 0.000 2.592 45 H HA 0.207 4.762 4.556 -0.002 0.000 0.265 45 H C 0.192 175.718 175.328 0.329 0.000 0.955 45 H CA -0.604 55.560 56.048 0.192 0.000 1.175 45 H CB -0.712 29.170 29.762 0.200 0.000 1.433 45 H HN -0.027 nan 8.280 nan 0.000 0.537 46 F N 3.109 122.828 119.950 -0.385 0.000 2.396 46 F HA 0.169 4.695 4.527 -0.002 0.000 0.343 46 F C 0.523 176.227 175.800 -0.161 0.000 1.104 46 F CA -1.608 56.232 58.000 -0.267 0.000 1.161 46 F CB 1.044 39.864 39.000 -0.299 0.000 1.146 46 F HN 0.084 nan 8.300 nan 0.000 0.522 47 D N 3.537 123.927 120.400 -0.017 0.000 2.339 47 D HA 0.147 4.786 4.640 -0.002 0.000 0.256 47 D C 0.278 176.556 176.300 -0.037 0.000 1.214 47 D CA 0.157 54.138 54.000 -0.032 0.000 0.877 47 D CB 0.479 41.250 40.800 -0.048 0.000 1.111 47 D HN 0.534 nan 8.370 nan 0.000 0.478 48 L N 2.648 123.834 121.223 -0.061 0.000 2.607 48 L HA 0.108 4.447 4.340 -0.002 0.000 0.228 48 L C 0.891 177.751 176.870 -0.016 0.000 1.123 48 L CA -0.334 54.444 54.840 -0.103 0.000 0.890 48 L CB -0.411 41.472 42.059 -0.293 0.000 1.103 48 L HN 0.424 nan 8.230 nan 0.000 0.468 49 S N -1.183 114.517 115.700 -0.000 0.000 2.563 49 S HA -0.054 4.414 4.470 -0.002 0.000 0.284 49 S C 0.152 174.796 174.600 0.073 0.000 1.331 49 S CA -0.456 57.769 58.200 0.041 0.000 1.047 49 S CB 0.221 63.439 63.200 0.029 0.000 0.859 49 S HN 0.347 nan 8.310 nan 0.000 0.514 50 H N 1.812 120.894 119.070 0.021 0.000 3.115 50 H HA 0.314 4.869 4.556 -0.002 0.000 0.324 50 H C 1.650 176.990 175.328 0.022 0.000 1.007 50 H CA 1.718 57.783 56.048 0.028 0.000 1.385 50 H CB -0.381 29.393 29.762 0.021 0.000 1.351 50 H HN 1.265 nan 8.280 nan 0.000 0.592 51 G N 2.993 111.476 108.800 -0.529 0.000 2.179 51 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.260 51 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.260 51 G C 0.515 175.324 174.900 -0.151 0.000 0.977 51 G CA 0.520 45.397 45.100 -0.373 0.000 0.641 51 G HN 0.979 nan 8.290 nan 0.000 0.533 52 S N 0.399 116.045 115.700 -0.090 0.000 2.563 52 S HA 0.453 4.921 4.470 -0.002 0.000 0.294 52 S C 1.914 176.479 174.600 -0.057 0.000 1.279 52 S CA 0.741 58.907 58.200 -0.057 0.000 1.069 52 S CB 0.853 64.032 63.200 -0.034 0.000 0.828 52 S HN 1.712 nan 8.310 nan 0.000 0.497 53 A N 4.564 127.345 122.820 -0.066 0.000 1.972 53 A HA -0.097 4.221 4.320 -0.002 0.000 0.219 53 A C 2.169 179.708 177.584 -0.076 0.000 1.169 53 A CA 1.554 53.554 52.037 -0.061 0.000 0.635 53 A CB -0.582 18.382 19.000 -0.059 0.000 0.810 53 A HN 0.949 nan 8.150 nan 0.000 0.446 54 Q N -0.636 119.077 119.800 -0.145 0.000 2.119 54 Q HA -0.082 4.257 4.340 -0.002 0.000 0.201 54 Q C 2.100 178.051 176.000 -0.083 0.000 0.972 54 Q CA 1.461 57.100 55.803 -0.273 0.000 0.847 54 Q CB -0.195 28.143 28.738 -0.667 0.000 0.903 54 Q HN 0.522 nan 8.270 nan 0.000 0.433 55 V N 0.977 120.900 119.914 0.015 0.000 2.307 55 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 55 V C 2.170 178.350 176.094 0.143 0.000 1.045 55 V CA 1.443 63.836 62.300 0.156 0.000 1.024 55 V CB -0.409 31.497 31.823 0.138 0.000 0.651 55 V HN 0.213 nan 8.190 nan 0.000 0.449 56 K N 0.741 121.180 120.400 0.065 0.000 2.032 56 K HA -0.121 4.198 4.320 -0.002 0.000 0.209 56 K C 2.235 178.878 176.600 0.072 0.000 1.048 56 K CA 1.661 57.979 56.287 0.052 0.000 0.927 56 K CB -1.153 31.353 32.500 0.009 0.000 0.712 56 K HN 0.538 nan 8.250 nan 0.000 0.441 57 G N -0.490 108.352 108.800 0.069 0.000 2.448 57 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.219 57 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.219 57 G C 1.506 176.492 174.900 0.142 0.000 1.127 57 G CA 1.061 46.208 45.100 0.077 0.000 0.766 57 G HN 0.418 nan 8.290 nan 0.000 0.552 58 H N 0.081 119.234 119.070 0.137 0.000 2.415 58 H HA 0.137 4.691 4.556 -0.002 0.000 0.297 58 H C 2.701 178.130 175.328 0.169 0.000 1.048 58 H CA 1.350 57.531 56.048 0.223 0.000 1.365 58 H CB -0.250 29.755 29.762 0.406 0.000 1.421 58 H HN 0.209 nan 8.280 nan 0.000 0.533 59 G N 0.608 109.522 108.800 0.191 0.000 2.469 59 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.219 59 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.219 59 G C 1.690 176.632 174.900 0.069 0.000 1.150 59 G CA 1.077 46.249 45.100 0.119 0.000 0.763 59 G HN 0.420 nan 8.290 nan 0.000 0.561 60 K N 0.546 120.976 120.400 0.050 0.000 2.032 60 K HA -0.089 4.230 4.320 -0.002 0.000 0.209 60 K C 2.474 179.088 176.600 0.023 0.000 1.048 60 K CA 1.565 57.872 56.287 0.033 0.000 0.927 60 K CB -0.175 32.339 32.500 0.023 0.000 0.712 60 K HN 0.254 nan 8.250 nan 0.000 0.441 61 K N -0.017 120.367 120.400 -0.026 0.000 2.097 61 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 61 K C 1.988 178.569 176.600 -0.033 0.000 1.049 61 K CA 1.397 57.652 56.287 -0.053 0.000 0.933 61 K CB -0.020 32.393 32.500 -0.146 0.000 0.717 61 K HN -0.011 nan 8.250 nan 0.000 0.442 62 V N 1.365 121.252 119.914 -0.045 0.000 2.307 62 V HA -0.256 3.862 4.120 -0.002 0.000 0.245 62 V C 2.356 178.510 176.094 0.101 0.000 1.045 62 V CA 2.054 64.377 62.300 0.038 0.000 1.024 62 V CB -0.690 31.181 31.823 0.079 0.000 0.651 62 V HN 0.361 nan 8.190 nan 0.000 0.449 63 A N -0.061 122.842 122.820 0.138 0.000 1.883 63 A HA -0.271 4.047 4.320 -0.002 0.000 0.217 63 A C 2.000 179.717 177.584 0.221 0.000 1.186 63 A CA 2.108 54.293 52.037 0.247 0.000 0.624 63 A CB -0.692 18.440 19.000 0.219 0.000 0.822 63 A HN 0.538 nan 8.150 nan 0.000 0.444 64 D N -0.004 120.475 120.400 0.132 0.000 2.144 64 D HA -0.063 4.576 4.640 -0.002 0.000 0.199 64 D C 2.169 178.519 176.300 0.083 0.000 0.984 64 D CA 1.494 55.559 54.000 0.107 0.000 0.834 64 D CB -0.373 40.468 40.800 0.069 0.000 0.955 64 D HN 0.446 nan 8.370 nan 0.000 0.465 65 A N 0.404 123.264 122.820 0.067 0.000 1.969 65 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 65 A C 2.358 179.947 177.584 0.008 0.000 1.169 65 A CA 0.613 52.678 52.037 0.047 0.000 0.635 65 A CB -0.580 18.454 19.000 0.057 0.000 0.810 65 A HN 0.191 nan 8.150 nan 0.000 0.445 66 L N -0.818 120.394 121.223 -0.018 0.000 2.093 66 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 66 L C 2.686 179.378 176.870 -0.296 0.000 1.085 66 L CA 1.625 56.362 54.840 -0.173 0.000 0.755 66 L CB -0.663 41.225 42.059 -0.284 0.000 0.904 66 L HN 0.327 nan 8.230 nan 0.000 0.435 67 T N -0.759 113.723 114.554 -0.121 0.000 2.788 67 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 67 T C 1.684 176.351 174.700 -0.054 0.000 1.044 67 T CA 1.491 63.560 62.100 -0.052 0.000 1.139 67 T CB -0.248 68.752 68.868 0.220 0.000 0.867 67 T HN 0.250 nan 8.240 nan 0.000 0.454 68 N N 1.253 119.949 118.700 -0.006 0.000 2.244 68 N HA 0.030 4.768 4.740 -0.002 0.000 0.183 68 N C 1.806 177.340 175.510 0.041 0.000 1.016 68 N CA 1.215 54.281 53.050 0.027 0.000 0.866 68 N CB -0.323 38.214 38.487 0.084 0.000 0.980 68 N HN 0.367 nan 8.380 nan 0.000 0.430 69 A N -0.338 122.499 122.820 0.028 0.000 1.968 69 A HA 0.028 4.347 4.320 -0.002 0.000 0.217 69 A C 2.326 179.967 177.584 0.094 0.000 1.169 69 A CA 1.075 53.168 52.037 0.093 0.000 0.638 69 A CB -0.571 18.480 19.000 0.085 0.000 0.812 69 A HN 0.141 nan 8.150 nan 0.000 0.446 70 V N 0.022 119.906 119.914 -0.051 0.000 2.295 70 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 70 V C 3.014 179.030 176.094 -0.131 0.000 1.049 70 V CA 1.849 64.035 62.300 -0.189 0.000 1.024 70 V CB -1.213 30.387 31.823 -0.373 0.000 0.648 70 V HN 0.575 nan 8.190 nan 0.000 0.447 71 A N -1.383 121.338 122.820 -0.165 0.000 2.070 71 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 71 A C 1.549 178.879 177.584 -0.424 0.000 1.159 71 A CA 1.478 53.338 52.037 -0.295 0.000 0.656 71 A CB -0.441 18.323 19.000 -0.394 0.000 0.800 71 A HN 0.706 nan 8.150 nan 0.000 0.453 72 H N -1.638 117.437 119.070 0.010 0.000 2.587 72 H HA 0.214 4.768 4.556 -0.003 0.000 0.245 72 H C 1.084 176.426 175.328 0.024 0.000 1.238 72 H CA -0.105 55.952 56.048 0.015 0.000 0.963 72 H CB 0.188 29.959 29.762 0.015 0.000 1.904 72 H HN 0.175 nan 8.280 nan 0.000 0.584 73 V N 0.436 120.403 119.914 0.089 0.000 2.828 73 V HA -0.163 3.956 4.120 -0.002 0.000 0.260 73 V C 1.106 177.249 176.094 0.082 0.000 1.101 73 V CA 1.890 64.244 62.300 0.091 0.000 1.123 73 V CB 0.089 31.929 31.823 0.029 0.000 0.704 73 V HN 0.412 nan 8.190 nan 0.000 0.493 74 D N -0.553 119.892 120.400 0.076 0.000 2.340 74 D HA 0.068 4.707 4.640 -0.002 0.000 0.217 74 D C 0.304 176.635 176.300 0.052 0.000 1.081 74 D CA 0.439 54.472 54.000 0.056 0.000 0.842 74 D CB 0.516 41.344 40.800 0.046 0.000 0.934 74 D HN 0.517 nan 8.370 nan 0.000 0.511 75 D N 0.007 120.447 120.400 0.068 0.000 3.007 75 D HA 0.142 4.780 4.640 -0.002 0.000 0.363 75 D C 1.304 177.621 176.300 0.029 0.000 1.474 75 D CA -0.113 53.905 54.000 0.031 0.000 0.767 75 D CB 0.139 40.940 40.800 0.002 0.000 1.227 75 D HN -0.190 nan 8.370 nan 0.000 0.471 76 M N 0.100 119.725 119.600 0.041 0.000 2.086 76 M HA 0.009 4.488 4.480 -0.002 0.000 0.261 76 M C -0.852 175.446 176.300 -0.003 0.000 1.067 76 M CA 1.608 56.929 55.300 0.035 0.000 1.116 76 M CB -0.789 31.828 32.600 0.029 0.000 1.348 76 M HN 0.093 nan 8.290 nan 0.000 0.407 77 P HA -0.115 nan 4.420 nan 0.000 0.218 77 P C 0.647 177.933 177.300 -0.022 0.000 1.148 77 P CA 1.225 64.308 63.100 -0.028 0.000 0.822 77 P CB -0.223 31.460 31.700 -0.029 0.000 0.784 78 N N -0.868 117.816 118.700 -0.027 0.000 2.368 78 N HA 0.027 4.765 4.740 -0.002 0.000 0.176 78 N C 1.662 177.142 175.510 -0.050 0.000 1.021 78 N CA 1.012 54.039 53.050 -0.038 0.000 0.888 78 N CB -0.508 37.949 38.487 -0.051 0.000 0.995 78 N HN 0.045 nan 8.380 nan 0.000 0.437 79 A N 0.839 123.625 122.820 -0.056 0.000 2.015 79 A HA 0.045 4.364 4.320 -0.002 0.000 0.219 79 A C 1.911 179.503 177.584 0.013 0.000 1.163 79 A CA 0.790 52.797 52.037 -0.049 0.000 0.646 79 A CB -0.319 18.690 19.000 0.014 0.000 0.806 79 A HN 0.188 nan 8.150 nan 0.000 0.448 80 L N -1.039 120.190 121.223 0.011 0.000 2.667 80 L HA 0.120 4.458 4.340 -0.002 0.000 0.232 80 L C 2.227 179.111 176.870 0.024 0.000 1.138 80 L CA 0.229 55.081 54.840 0.019 0.000 0.921 80 L CB 0.099 42.155 42.059 -0.005 0.000 1.180 80 L HN 0.361 nan 8.230 nan 0.000 0.487 81 S N 0.830 116.539 115.700 0.016 0.000 2.359 81 S HA -0.244 4.225 4.470 -0.002 0.000 0.224 81 S C 2.211 176.841 174.600 0.049 0.000 1.035 81 S CA 1.794 60.009 58.200 0.024 0.000 1.018 81 S CB 0.081 63.288 63.200 0.012 0.000 0.876 81 S HN 0.539 nan 8.310 nan 0.000 0.448 82 A N 0.964 123.814 122.820 0.049 0.000 1.933 82 A HA 0.038 4.357 4.320 -0.002 0.000 0.218 82 A C 2.214 179.853 177.584 0.092 0.000 1.175 82 A CA 1.202 53.278 52.037 0.064 0.000 0.628 82 A CB -0.679 18.352 19.000 0.051 0.000 0.814 82 A HN 0.564 nan 8.150 nan 0.000 0.444 83 L N -0.754 120.531 121.223 0.103 0.000 2.093 83 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 83 L C 2.876 179.890 176.870 0.239 0.000 1.085 83 L CA 1.656 56.597 54.840 0.169 0.000 0.755 83 L CB -0.273 41.883 42.059 0.162 0.000 0.904 83 L HN 0.522 nan 8.230 nan 0.000 0.435 84 S N -0.390 115.396 115.700 0.143 0.000 2.382 84 S HA -0.203 4.266 4.470 -0.002 0.000 0.228 84 S C 1.505 176.188 174.600 0.139 0.000 1.027 84 S CA 1.591 59.863 58.200 0.120 0.000 0.991 84 S CB -0.162 63.059 63.200 0.034 0.000 0.823 84 S HN 0.437 nan 8.310 nan 0.000 0.469 85 D N 1.309 121.789 120.400 0.133 0.000 2.117 85 D HA -0.050 4.589 4.640 -0.002 0.000 0.197 85 D C 1.949 178.361 176.300 0.187 0.000 0.987 85 D CA 0.663 54.772 54.000 0.181 0.000 0.829 85 D CB -0.519 40.411 40.800 0.215 0.000 0.961 85 D HN 0.334 nan 8.370 nan 0.000 0.460 86 L N 0.494 121.801 121.223 0.141 0.000 2.046 86 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 86 L C 2.343 179.205 176.870 -0.013 0.000 1.077 86 L CA 1.501 56.377 54.840 0.060 0.000 0.747 86 L CB -0.237 41.830 42.059 0.014 0.000 0.896 86 L HN 0.216 nan 8.230 nan 0.000 0.432 87 H N -0.827 118.287 119.070 0.073 0.000 2.389 87 H HA -0.074 4.481 4.556 -0.002 0.000 0.299 87 H C 2.136 177.429 175.328 -0.059 0.000 1.081 87 H CA 1.383 57.491 56.048 0.100 0.000 1.345 87 H CB 0.164 30.072 29.762 0.242 0.000 1.393 87 H HN 0.442 nan 8.280 nan 0.000 0.520 88 A N 0.250 123.041 122.820 -0.049 0.000 1.968 88 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 88 A C 1.593 178.850 177.584 -0.545 0.000 1.169 88 A CA 1.370 53.134 52.037 -0.454 0.000 0.638 88 A CB -0.392 18.322 19.000 -0.476 0.000 0.812 88 A HN 0.488 nan 8.150 nan 0.000 0.446 89 H N -2.670 116.350 119.070 -0.084 0.000 2.750 89 H HA 0.273 4.827 4.556 -0.002 0.000 0.263 89 H C 1.843 177.126 175.328 -0.075 0.000 0.964 89 H CA 0.878 56.881 56.048 -0.075 0.000 1.205 89 H CB 0.634 30.373 29.762 -0.038 0.000 1.454 89 H HN 0.386 nan 8.280 nan 0.000 0.503 90 K N 0.417 120.825 120.400 0.012 0.000 2.431 90 K HA 0.148 4.467 4.320 -0.002 0.000 0.213 90 K C 1.544 178.108 176.600 -0.060 0.000 1.258 90 K CA 0.121 56.396 56.287 -0.020 0.000 0.845 90 K CB 0.359 32.848 32.500 -0.018 0.000 1.498 90 K HN 0.048 nan 8.250 nan 0.000 0.451 91 L N 1.101 122.267 121.223 -0.095 0.000 1.994 91 L HA -0.031 4.307 4.340 -0.002 0.000 0.208 91 L C 0.571 177.425 176.870 -0.026 0.000 1.071 91 L CA 1.127 55.908 54.840 -0.098 0.000 0.745 91 L CB -0.559 41.371 42.059 -0.214 0.000 0.892 91 L HN 0.320 nan 8.230 nan 0.000 0.431 92 R N -0.359 120.105 120.500 -0.060 0.000 3.322 92 R HA -0.140 4.198 4.340 -0.002 0.000 0.253 92 R C -0.629 175.732 176.300 0.102 0.000 0.987 92 R CA -0.180 55.852 56.100 -0.113 0.000 0.666 92 R CB -1.955 28.268 30.300 -0.129 0.000 1.072 92 R HN 0.120 nan 8.270 nan 0.000 0.447 93 V N 0.793 120.805 119.914 0.163 0.000 2.614 93 V HA 0.021 4.140 4.120 -0.002 0.000 0.291 93 V C 1.157 177.434 176.094 0.304 0.000 1.049 93 V CA -0.285 61.981 62.300 -0.055 0.000 1.038 93 V CB 1.318 32.911 31.823 -0.384 0.000 0.980 93 V HN 0.211 nan 8.190 nan 0.000 0.481 94 D N 5.834 126.390 120.400 0.260 0.000 2.458 94 D HA 0.060 4.699 4.640 -0.002 0.000 0.243 94 D C -1.555 174.918 176.300 0.289 0.000 1.146 94 D CA -1.280 52.903 54.000 0.305 0.000 0.877 94 D CB 1.921 42.881 40.800 0.266 0.000 1.176 94 D HN 0.242 nan 8.370 nan 0.000 0.461 95 P HA -0.203 nan 4.420 nan 0.000 0.217 95 P C 1.544 178.949 177.300 0.175 0.000 1.148 95 P CA 1.142 64.307 63.100 0.108 0.000 0.834 95 P CB -0.009 31.633 31.700 -0.097 0.000 0.783 96 V N -2.641 117.341 119.914 0.114 0.000 2.594 96 V HA -0.228 3.891 4.120 -0.002 0.000 0.253 96 V C 1.573 177.696 176.094 0.048 0.000 1.069 96 V CA 2.096 64.432 62.300 0.061 0.000 1.082 96 V CB -1.915 29.929 31.823 0.035 0.000 0.680 96 V HN 0.033 nan 8.190 nan 0.000 0.469 97 N N 0.336 119.075 118.700 0.065 0.000 2.381 97 N HA 0.037 4.775 4.740 -0.002 0.000 0.182 97 N C 1.346 176.765 175.510 -0.151 0.000 1.025 97 N CA 1.457 54.465 53.050 -0.071 0.000 0.888 97 N CB -0.421 37.971 38.487 -0.158 0.000 0.965 97 N HN 0.567 nan 8.380 nan 0.000 0.438 98 F N 1.334 121.226 119.950 -0.097 0.000 2.293 98 F HA 0.002 4.528 4.527 -0.001 0.000 0.300 98 F C 1.955 177.703 175.800 -0.087 0.000 1.086 98 F CA 0.843 58.782 58.000 -0.101 0.000 1.375 98 F CB -0.067 38.847 39.000 -0.143 0.000 1.045 98 F HN -0.023 nan 8.300 nan 0.000 0.516 99 K N 0.210 120.650 120.400 0.067 0.000 2.155 99 K HA -0.062 4.257 4.320 -0.002 0.000 0.203 99 K C 1.997 178.572 176.600 -0.043 0.000 1.052 99 K CA 1.058 57.349 56.287 0.007 0.000 0.948 99 K CB -0.417 32.065 32.500 -0.030 0.000 0.728 99 K HN 0.323 nan 8.250 nan 0.000 0.448 100 L N 0.706 121.841 121.223 -0.148 0.000 2.093 100 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 100 L C 2.427 179.260 176.870 -0.063 0.000 1.085 100 L CA 0.542 55.209 54.840 -0.288 0.000 0.755 100 L CB -0.403 41.325 42.059 -0.552 0.000 0.904 100 L HN 0.129 nan 8.230 nan 0.000 0.435 101 L N -1.038 120.153 121.223 -0.054 0.000 2.131 101 L HA -0.047 4.292 4.340 -0.002 0.000 0.206 101 L C 2.513 179.399 176.870 0.027 0.000 1.087 101 L CA 1.454 56.279 54.840 -0.025 0.000 0.767 101 L CB -0.324 41.685 42.059 -0.083 0.000 0.917 101 L HN 0.018 nan 8.230 nan 0.000 0.441 102 S N -0.912 114.819 115.700 0.051 0.000 2.359 102 S HA -0.277 4.192 4.470 -0.002 0.000 0.224 102 S C 1.959 176.634 174.600 0.125 0.000 1.035 102 S CA 1.527 59.779 58.200 0.087 0.000 1.018 102 S CB -0.619 62.631 63.200 0.084 0.000 0.876 102 S HN 0.763 nan 8.310 nan 0.000 0.448 103 H N 0.631 119.728 119.070 0.045 0.000 2.352 103 H HA -0.072 4.482 4.556 -0.002 0.000 0.299 103 H C 2.117 177.490 175.328 0.074 0.000 1.097 103 H CA 1.664 57.754 56.048 0.070 0.000 1.311 103 H CB -0.848 28.960 29.762 0.078 0.000 1.377 103 H HN 0.374 nan 8.280 nan 0.000 0.504 104 C N -0.196 119.057 119.300 -0.079 0.000 2.435 104 C HA -0.005 4.454 4.460 -0.002 0.000 0.279 104 C C 2.995 177.924 174.990 -0.102 0.000 1.321 104 C CA 0.683 59.618 59.018 -0.139 0.000 1.752 104 C CB -1.118 26.611 27.740 -0.019 0.000 1.959 104 C HN 0.534 nan 8.230 nan 0.000 0.500 105 L N 0.186 121.399 121.223 -0.017 0.000 2.056 105 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 105 L C 2.500 179.373 176.870 0.005 0.000 1.078 105 L CA 1.375 56.237 54.840 0.037 0.000 0.749 105 L CB -0.468 41.667 42.059 0.127 0.000 0.901 105 L HN 0.360 nan 8.230 nan 0.000 0.433 106 L N -1.350 119.872 121.223 -0.003 0.000 2.046 106 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 106 L C 2.501 179.211 176.870 -0.267 0.000 1.077 106 L CA 0.819 55.633 54.840 -0.043 0.000 0.747 106 L CB -0.583 41.497 42.059 0.034 0.000 0.896 106 L HN 0.071 nan 8.230 nan 0.000 0.432 107 V N -0.510 119.239 119.914 -0.276 0.000 2.343 107 V HA -0.283 3.835 4.120 -0.002 0.000 0.247 107 V C 2.563 178.479 176.094 -0.296 0.000 1.051 107 V CA 2.358 64.466 62.300 -0.318 0.000 1.036 107 V CB -0.704 30.927 31.823 -0.320 0.000 0.654 107 V HN 0.477 nan 8.190 nan 0.000 0.451 108 T N 0.548 114.972 114.554 -0.216 0.000 2.746 108 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 108 T C 1.841 176.387 174.700 -0.257 0.000 1.039 108 T CA 1.548 63.541 62.100 -0.178 0.000 1.142 108 T CB -0.280 68.520 68.868 -0.113 0.000 0.866 108 T HN 0.328 nan 8.240 nan 0.000 0.444 109 L N 0.723 121.780 121.223 -0.277 0.000 2.141 109 L HA 0.018 4.356 4.340 -0.002 0.000 0.209 109 L C 3.037 179.648 176.870 -0.432 0.000 1.094 109 L CA 0.963 55.626 54.840 -0.295 0.000 0.763 109 L CB -0.701 41.312 42.059 -0.077 0.000 0.908 109 L HN 0.217 nan 8.230 nan 0.000 0.437 110 A N 0.389 122.743 122.820 -0.776 0.000 1.933 110 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 110 A C 2.529 179.846 177.584 -0.445 0.000 1.175 110 A CA 1.608 53.088 52.037 -0.928 0.000 0.628 110 A CB -0.600 17.721 19.000 -1.133 0.000 0.814 110 A HN 0.378 nan 8.150 nan 0.000 0.444 111 A N -1.917 120.669 122.820 -0.389 0.000 2.067 111 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 111 A C 1.885 179.192 177.584 -0.462 0.000 1.158 111 A CA 1.449 53.262 52.037 -0.373 0.000 0.661 111 A CB -0.585 18.195 19.000 -0.367 0.000 0.801 111 A HN 0.692 nan 8.150 nan 0.000 0.452 112 H N -2.801 116.058 119.070 -0.352 0.000 2.874 112 H HA 0.279 4.834 4.556 -0.003 0.000 0.264 112 H C -0.677 174.527 175.328 -0.206 0.000 1.007 112 H CA 0.122 55.976 56.048 -0.323 0.000 1.207 112 H CB 0.808 30.210 29.762 -0.600 0.000 1.487 112 H HN 0.264 nan 8.280 nan 0.000 0.505 113 L N 2.462 123.641 121.223 -0.072 0.000 2.732 113 L HA 0.258 4.596 4.340 -0.002 0.000 0.246 113 L C -1.691 175.199 176.870 0.033 0.000 1.407 113 L CA -1.595 53.246 54.840 0.003 0.000 0.861 113 L CB 1.417 43.506 42.059 0.051 0.000 1.161 113 L HN -0.104 nan 8.230 nan 0.000 0.510 114 P HA -0.231 nan 4.420 nan 0.000 0.216 114 P C 1.481 178.824 177.300 0.071 0.000 1.157 114 P CA 1.846 64.962 63.100 0.026 0.000 0.880 114 P CB 0.436 32.133 31.700 -0.004 0.000 0.791 115 A N 0.313 123.167 122.820 0.056 0.000 1.930 115 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 115 A C 1.996 179.626 177.584 0.076 0.000 1.176 115 A CA 1.261 53.333 52.037 0.057 0.000 0.632 115 A CB -0.761 18.261 19.000 0.038 0.000 0.819 115 A HN 0.190 nan 8.150 nan 0.000 0.445 116 E N -0.829 119.428 120.200 0.095 0.000 2.371 116 E HA -0.031 4.318 4.350 -0.002 0.000 0.194 116 E C 0.155 176.841 176.600 0.145 0.000 1.012 116 E CA 0.069 56.530 56.400 0.103 0.000 0.860 116 E CB -0.521 29.237 29.700 0.096 0.000 0.811 116 E HN 0.520 nan 8.360 nan 0.000 0.502 117 F N 4.076 124.044 119.950 0.029 0.000 2.640 117 F HA 0.095 4.621 4.527 -0.001 0.000 0.354 117 F C 0.373 176.212 175.800 0.066 0.000 1.213 117 F CA -0.448 57.579 58.000 0.046 0.000 1.314 117 F CB -0.315 38.695 39.000 0.016 0.000 1.679 117 F HN -0.215 nan 8.300 nan 0.000 0.622 118 T N 0.611 115.125 114.554 -0.067 0.000 2.849 118 T HA 0.272 4.621 4.350 -0.002 0.000 0.284 118 T C -1.545 173.053 174.700 -0.170 0.000 1.004 118 T CA -1.711 60.349 62.100 -0.068 0.000 1.021 118 T CB 1.277 70.123 68.868 -0.036 0.000 1.013 118 T HN 0.076 nan 8.240 nan 0.000 0.527 119 P HA -0.126 nan 4.420 nan 0.000 0.216 119 P C 1.641 178.843 177.300 -0.163 0.000 1.157 119 P CA 1.781 64.794 63.100 -0.144 0.000 0.880 119 P CB -0.344 31.301 31.700 -0.092 0.000 0.791 120 A N -0.882 121.872 122.820 -0.109 0.000 1.930 120 A HA -0.121 4.197 4.320 -0.002 0.000 0.217 120 A C 2.316 179.851 177.584 -0.082 0.000 1.175 120 A CA 1.674 53.660 52.037 -0.084 0.000 0.627 120 A CB -1.588 17.380 19.000 -0.052 0.000 0.815 120 A HN 0.049 nan 8.150 nan 0.000 0.443 121 V N -0.228 119.624 119.914 -0.103 0.000 2.358 121 V HA -0.296 3.822 4.120 -0.002 0.000 0.246 121 V C 2.438 178.467 176.094 -0.107 0.000 1.047 121 V CA 2.221 64.469 62.300 -0.086 0.000 1.035 121 V CB -1.201 30.582 31.823 -0.067 0.000 0.658 121 V HN 0.883 nan 8.190 nan 0.000 0.452 122 H N 0.431 119.224 119.070 -0.462 0.000 2.353 122 H HA -0.163 4.391 4.556 -0.002 0.000 0.300 122 H C 2.226 177.468 175.328 -0.142 0.000 1.090 122 H CA 1.380 57.116 56.048 -0.521 0.000 1.327 122 H CB 0.098 29.314 29.762 -0.910 0.000 1.383 122 H HN 0.409 nan 8.280 nan 0.000 0.508 123 A N 0.348 123.142 122.820 -0.044 0.000 1.877 123 A HA -0.158 4.160 4.320 -0.002 0.000 0.216 123 A C 2.597 180.208 177.584 0.046 0.000 1.186 123 A CA 1.731 53.744 52.037 -0.039 0.000 0.620 123 A CB -0.756 18.184 19.000 -0.099 0.000 0.822 123 A HN 0.520 nan 8.150 nan 0.000 0.443 124 S N -0.065 115.658 115.700 0.038 0.000 2.368 124 S HA -0.071 4.397 4.470 -0.002 0.000 0.224 124 S C 1.835 176.517 174.600 0.137 0.000 1.029 124 S CA 1.353 59.592 58.200 0.065 0.000 0.988 124 S CB -0.480 62.737 63.200 0.029 0.000 0.838 124 S HN 0.468 nan 8.310 nan 0.000 0.462 125 L N 1.209 122.528 121.223 0.159 0.000 2.079 125 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 125 L C 2.374 179.412 176.870 0.281 0.000 1.081 125 L CA 1.476 56.471 54.840 0.258 0.000 0.752 125 L CB -0.464 41.758 42.059 0.271 0.000 0.896 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 D N -0.191 120.354 120.400 0.243 0.000 2.117 126 D HA -0.183 4.456 4.640 -0.002 0.000 0.198 126 D C 2.182 178.567 176.300 0.141 0.000 0.982 126 D CA 1.251 55.377 54.000 0.211 0.000 0.828 126 D CB 0.194 41.139 40.800 0.242 0.000 0.967 126 D HN 0.083 nan 8.370 nan 0.000 0.464 127 K N -0.746 119.731 120.400 0.130 0.000 2.026 127 K HA -0.137 4.181 4.320 -0.002 0.000 0.208 127 K C 2.058 178.723 176.600 0.108 0.000 1.048 127 K CA 1.050 57.392 56.287 0.092 0.000 0.929 127 K CB -0.407 32.142 32.500 0.081 0.000 0.713 127 K HN 0.176 nan 8.250 nan 0.000 0.439 128 F N 2.024 121.983 119.950 0.014 0.000 2.091 128 F HA -0.222 4.303 4.527 -0.003 0.000 0.299 128 F C 1.747 177.540 175.800 -0.012 0.000 1.103 128 F CA 1.488 59.485 58.000 -0.006 0.000 1.228 128 F CB -0.345 38.653 39.000 -0.004 0.000 0.984 128 F HN -0.080 nan 8.300 nan 0.000 0.477 129 L N -0.252 120.913 121.223 -0.095 0.000 2.141 129 L HA -0.144 4.194 4.340 -0.002 0.000 0.209 129 L C 2.735 179.507 176.870 -0.164 0.000 1.094 129 L CA 1.003 55.723 54.840 -0.200 0.000 0.763 129 L CB -1.077 40.983 42.059 0.002 0.000 0.908 129 L HN 0.265 nan 8.230 nan 0.000 0.437 130 A N -0.771 121.998 122.820 -0.086 0.000 1.969 130 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 130 A C 2.482 179.980 177.584 -0.143 0.000 1.169 130 A CA 1.864 53.848 52.037 -0.088 0.000 0.635 130 A CB -0.380 18.596 19.000 -0.040 0.000 0.810 130 A HN 0.375 nan 8.150 nan 0.000 0.445 131 S N -0.426 115.178 115.700 -0.161 0.000 2.371 131 S HA -0.083 4.386 4.470 -0.002 0.000 0.224 131 S C 1.879 176.332 174.600 -0.244 0.000 1.029 131 S CA 1.173 59.271 58.200 -0.170 0.000 0.978 131 S CB -0.420 62.712 63.200 -0.114 0.000 0.833 131 S HN 0.325 nan 8.310 nan 0.000 0.466 132 V N 2.058 121.751 119.914 -0.368 0.000 2.287 132 V HA -0.202 3.916 4.120 -0.002 0.000 0.248 132 V C 2.482 178.405 176.094 -0.285 0.000 1.053 132 V CA 2.016 64.101 62.300 -0.358 0.000 1.027 132 V CB -0.999 30.534 31.823 -0.484 0.000 0.646 132 V HN 0.433 nan 8.190 nan 0.000 0.447 133 S N -0.359 115.183 115.700 -0.263 0.000 2.383 133 S HA -0.224 4.244 4.470 -0.002 0.000 0.229 133 S C 2.048 176.360 174.600 -0.479 0.000 1.030 133 S CA 2.036 60.030 58.200 -0.344 0.000 1.002 133 S CB -0.448 62.632 63.200 -0.200 0.000 0.829 133 S HN 0.730 nan 8.310 nan 0.000 0.467 134 T N 1.786 116.141 114.554 -0.332 0.000 2.777 134 T HA -0.029 4.320 4.350 -0.002 0.000 0.266 134 T C 1.932 176.455 174.700 -0.295 0.000 1.040 134 T CA 1.058 62.974 62.100 -0.306 0.000 1.141 134 T CB -0.374 68.371 68.868 -0.204 0.000 0.868 134 T HN 0.192 nan 8.240 nan 0.000 0.444 135 V N 1.727 121.491 119.914 -0.250 0.000 2.295 135 V HA -0.088 4.030 4.120 -0.002 0.000 0.246 135 V C 2.386 178.347 176.094 -0.223 0.000 1.049 135 V CA 1.448 63.632 62.300 -0.194 0.000 1.024 135 V CB -0.649 31.085 31.823 -0.149 0.000 0.648 135 V HN 0.463 nan 8.190 nan 0.000 0.447 136 L N -0.554 120.483 121.223 -0.310 0.000 2.549 136 L HA -0.089 4.249 4.340 -0.002 0.000 0.229 136 L C 1.994 178.607 176.870 -0.429 0.000 1.158 136 L CA 1.268 55.901 54.840 -0.345 0.000 0.842 136 L CB -0.479 41.289 42.059 -0.485 0.000 0.952 136 L HN 0.326 nan 8.230 nan 0.000 0.452 137 T N -2.163 112.051 114.554 -0.566 0.000 3.043 137 T HA 0.026 4.374 4.350 -0.002 0.000 0.272 137 T C 1.733 176.120 174.700 -0.521 0.000 0.990 137 T CA 0.644 62.233 62.100 -0.852 0.000 0.897 137 T CB 0.279 68.500 68.868 -1.077 0.000 1.111 137 T HN 0.413 nan 8.240 nan 0.000 0.529 138 S N 1.099 116.635 115.700 -0.273 0.000 2.453 138 S HA 0.077 4.546 4.470 -0.002 0.000 0.231 138 S C 1.390 175.957 174.600 -0.055 0.000 1.005 138 S CA 0.556 58.662 58.200 -0.156 0.000 0.949 138 S CB -0.224 62.903 63.200 -0.123 0.000 0.774 138 S HN 0.369 nan 8.310 nan 0.000 0.510 139 K N -0.273 120.135 120.400 0.013 0.000 2.498 139 K HA 0.256 4.574 4.320 -0.002 0.000 0.207 139 K C 0.112 176.764 176.600 0.085 0.000 1.033 139 K CA -0.300 56.010 56.287 0.038 0.000 1.138 139 K CB 0.055 32.563 32.500 0.013 0.000 0.860 139 K HN 0.221 nan 8.250 nan 0.000 0.490 140 Y N 2.015 122.245 120.300 -0.117 0.000 2.274 140 Y HA -0.149 4.400 4.550 -0.002 0.000 0.290 140 Y C 1.106 176.966 175.900 -0.067 0.000 1.145 140 Y CA 0.828 58.866 58.100 -0.103 0.000 1.203 140 Y CB 0.081 38.492 38.460 -0.081 0.000 0.984 140 Y HN 0.179 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.562 120.500 0.104 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.133 56.100 0.055 0.000 0.921 141 R CB 0.000 30.334 30.300 0.057 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535