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 1qsi_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 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 L N 4.440 125.679 121.223 0.027 0.000 2.283 2 L HA 0.547 4.886 4.340 -0.001 0.000 0.287 2 L C 1.112 177.997 176.870 0.026 0.000 1.073 2 L CA 0.600 55.466 54.840 0.043 0.000 0.822 2 L CB 1.154 43.258 42.059 0.075 0.000 1.186 2 L HN 1.004 nan 8.230 nan 0.000 0.436 3 S N 5.012 120.723 115.700 0.019 0.000 2.606 3 S HA 0.318 4.787 4.470 -0.001 0.000 0.257 3 S C -1.689 172.916 174.600 0.008 0.000 1.327 3 S CA -0.829 57.377 58.200 0.010 0.000 0.984 3 S CB 0.357 63.560 63.200 0.005 0.000 0.941 3 S HN 0.495 nan 8.310 nan 0.000 0.576 4 P HA -0.034 nan 4.420 nan 0.000 0.215 4 P C 1.678 178.976 177.300 -0.003 0.000 1.157 4 P CA 2.002 65.102 63.100 -0.000 0.000 0.868 4 P CB -0.345 31.354 31.700 -0.001 0.000 0.788 5 A N -0.159 122.659 122.820 -0.003 0.000 1.940 5 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 5 A C 2.046 179.627 177.584 -0.005 0.000 1.176 5 A CA 2.109 54.143 52.037 -0.005 0.000 0.631 5 A CB -1.488 17.509 19.000 -0.005 0.000 0.814 5 A HN 0.103 nan 8.150 nan 0.000 0.446 6 D N -0.142 120.258 120.400 0.001 0.000 2.104 6 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 6 D C 1.939 178.231 176.300 -0.013 0.000 0.994 6 D CA 1.532 55.536 54.000 0.006 0.000 0.830 6 D CB -0.281 40.536 40.800 0.028 0.000 0.959 6 D HN 0.513 nan 8.370 nan 0.000 0.452 7 K N 0.037 120.428 120.400 -0.015 0.000 2.063 7 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 7 K C 2.217 178.785 176.600 -0.054 0.000 1.048 7 K CA 1.295 57.556 56.287 -0.043 0.000 0.928 7 K CB -0.231 32.255 32.500 -0.023 0.000 0.713 7 K HN 0.045 nan 8.250 nan 0.000 0.442 8 T N 1.380 115.916 114.554 -0.030 0.000 2.708 8 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 8 T C 1.581 176.269 174.700 -0.020 0.000 1.037 8 T CA 1.376 63.463 62.100 -0.022 0.000 1.146 8 T CB -0.257 68.604 68.868 -0.012 0.000 0.865 8 T HN 0.203 nan 8.240 nan 0.000 0.435 9 N N 0.919 119.608 118.700 -0.019 0.000 2.084 9 N HA -0.070 4.669 4.740 -0.001 0.000 0.190 9 N C 1.998 177.501 175.510 -0.012 0.000 1.030 9 N CA 0.861 53.906 53.050 -0.009 0.000 0.849 9 N CB -0.844 37.639 38.487 -0.006 0.000 1.012 9 N HN 0.204 nan 8.380 nan 0.000 0.423 10 V N 1.785 121.660 119.914 -0.065 0.000 2.343 10 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 10 V C 2.187 178.229 176.094 -0.087 0.000 1.051 10 V CA 1.461 63.674 62.300 -0.146 0.000 1.036 10 V CB -0.375 31.201 31.823 -0.412 0.000 0.654 10 V HN 0.324 nan 8.190 nan 0.000 0.451 11 K N 0.187 120.539 120.400 -0.080 0.000 2.097 11 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 11 K C 2.292 178.920 176.600 0.046 0.000 1.049 11 K CA 1.412 57.689 56.287 -0.017 0.000 0.933 11 K CB -0.333 32.146 32.500 -0.035 0.000 0.717 11 K HN 0.492 nan 8.250 nan 0.000 0.442 12 A N 1.511 124.351 122.820 0.033 0.000 1.897 12 A HA -0.030 4.290 4.320 -0.001 0.000 0.215 12 A C 2.371 179.999 177.584 0.073 0.000 1.181 12 A CA 1.609 53.673 52.037 0.044 0.000 0.620 12 A CB -0.515 18.503 19.000 0.030 0.000 0.821 12 A HN 0.299 nan 8.150 nan 0.000 0.443 13 A N -1.498 121.382 122.820 0.100 0.000 1.873 13 A HA -0.158 4.161 4.320 -0.001 0.000 0.215 13 A C 2.153 179.838 177.584 0.170 0.000 1.186 13 A CA 1.260 53.382 52.037 0.143 0.000 0.616 13 A CB -0.903 18.205 19.000 0.179 0.000 0.823 13 A HN 0.805 nan 8.150 nan 0.000 0.442 14 W N 0.770 122.068 121.300 -0.004 0.000 2.363 14 W HA -0.139 4.520 4.660 -0.001 0.000 0.296 14 W C 2.138 178.661 176.519 0.007 0.000 1.212 14 W CA 1.475 58.820 57.345 0.001 0.000 1.260 14 W CB -0.403 29.020 29.460 -0.060 0.000 1.131 14 W HN 0.408 nan 8.180 nan 0.000 0.530 15 G N 0.972 109.835 108.800 0.104 0.000 2.459 15 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.217 15 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.217 15 G C 1.451 176.321 174.900 -0.050 0.000 1.183 15 G CA 1.552 46.664 45.100 0.020 0.000 0.776 15 G HN 0.082 nan 8.290 nan 0.000 0.552 16 K N 0.295 120.686 120.400 -0.015 0.000 2.127 16 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 16 K C 2.566 179.142 176.600 -0.041 0.000 1.047 16 K CA 1.200 57.484 56.287 -0.005 0.000 0.927 16 K CB -0.882 31.642 32.500 0.039 0.000 0.716 16 K HN 0.220 nan 8.250 nan 0.000 0.450 17 V N -0.488 119.332 119.914 -0.156 0.000 2.295 17 V HA -0.142 3.977 4.120 -0.001 0.000 0.246 17 V C 1.869 177.769 176.094 -0.324 0.000 1.049 17 V CA 1.624 63.759 62.300 -0.275 0.000 1.024 17 V CB -1.310 30.113 31.823 -0.667 0.000 0.648 17 V HN 0.677 nan 8.190 nan 0.000 0.447 18 G N 0.418 109.011 108.800 -0.345 0.000 2.698 18 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.337 18 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.337 18 G C 1.254 175.951 174.900 -0.338 0.000 1.286 18 G CA 1.120 46.055 45.100 -0.274 0.000 1.000 18 G HN 1.141 nan 8.290 nan 0.000 0.547 19 A N -1.102 121.492 122.820 -0.376 0.000 2.172 19 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 19 A C 1.787 179.031 177.584 -0.567 0.000 1.154 19 A CA 2.026 53.805 52.037 -0.430 0.000 0.701 19 A CB -0.495 18.248 19.000 -0.429 0.000 0.789 19 A HN 0.727 nan 8.150 nan 0.000 0.465 20 H N -0.954 117.817 119.070 -0.497 0.000 2.539 20 H HA 0.292 4.848 4.556 -0.001 0.000 0.269 20 H C 2.261 177.081 175.328 -0.847 0.000 0.980 20 H CA 0.565 56.147 56.048 -0.777 0.000 1.152 20 H CB -0.196 28.725 29.762 -1.402 0.000 1.407 20 H HN 0.546 nan 8.280 nan 0.000 0.564 21 A N 1.215 123.729 122.820 -0.509 0.000 1.903 21 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 21 A C 2.777 180.277 177.584 -0.140 0.000 1.191 21 A CA 1.939 53.778 52.037 -0.330 0.000 0.638 21 A CB -1.216 17.665 19.000 -0.199 0.000 0.823 21 A HN 0.472 nan 8.150 nan 0.000 0.451 22 G N -0.959 107.767 108.800 -0.124 0.000 2.446 22 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 22 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 22 G C 1.528 176.412 174.900 -0.026 0.000 1.168 22 G CA 1.110 46.182 45.100 -0.046 0.000 0.771 22 G HN 0.675 nan 8.290 nan 0.000 0.551 23 E N -0.474 119.681 120.200 -0.076 0.000 2.106 23 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 23 E C 2.085 178.758 176.600 0.122 0.000 0.984 23 E CA 0.556 56.958 56.400 0.003 0.000 0.806 23 E CB -0.248 29.444 29.700 -0.013 0.000 0.750 23 E HN 0.738 nan 8.360 nan 0.000 0.458 24 Y N -0.427 119.804 120.300 -0.115 0.000 2.242 24 Y HA -0.080 4.469 4.550 -0.001 0.000 0.291 24 Y C 2.533 178.409 175.900 -0.041 0.000 1.137 24 Y CA 0.216 58.226 58.100 -0.150 0.000 1.181 24 Y CB -0.137 38.195 38.460 -0.213 0.000 0.989 24 Y HN 0.205 nan 8.280 nan 0.000 0.527 25 G N 0.054 108.949 108.800 0.159 0.000 2.422 25 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 25 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 25 G C 1.822 176.770 174.900 0.081 0.000 1.146 25 G CA 0.880 46.053 45.100 0.122 0.000 0.769 25 G HN 0.432 nan 8.290 nan 0.000 0.547 26 A N 0.664 123.531 122.820 0.078 0.000 1.898 26 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 26 A C 2.145 179.762 177.584 0.054 0.000 1.181 26 A CA 1.941 54.019 52.037 0.069 0.000 0.620 26 A CB -0.421 18.617 19.000 0.064 0.000 0.819 26 A HN 0.472 nan 8.150 nan 0.000 0.442 27 E N -0.090 120.154 120.200 0.073 0.000 2.150 27 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 27 E C 2.055 178.661 176.600 0.010 0.000 0.985 27 E CA 0.885 57.324 56.400 0.064 0.000 0.814 27 E CB -0.219 29.534 29.700 0.088 0.000 0.752 27 E HN 0.532 nan 8.360 nan 0.000 0.466 28 A N 1.066 123.887 122.820 0.001 0.000 1.898 28 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 28 A C 2.173 179.680 177.584 -0.129 0.000 1.181 28 A CA 0.981 52.994 52.037 -0.039 0.000 0.620 28 A CB -0.575 18.426 19.000 0.002 0.000 0.819 28 A HN 0.291 nan 8.150 nan 0.000 0.442 29 L N -0.835 120.289 121.223 -0.166 0.000 2.046 29 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 29 L C 2.647 179.154 176.870 -0.605 0.000 1.077 29 L CA 1.882 56.439 54.840 -0.473 0.000 0.747 29 L CB -0.548 41.287 42.059 -0.374 0.000 0.896 29 L HN 0.585 nan 8.230 nan 0.000 0.432 30 E N 0.459 120.543 120.200 -0.194 0.000 2.110 30 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 30 E C 2.352 178.939 176.600 -0.023 0.000 0.988 30 E CA 1.094 57.498 56.400 0.007 0.000 0.804 30 E CB 0.120 29.895 29.700 0.125 0.000 0.745 30 E HN 0.366 nan 8.360 nan 0.000 0.458 31 R N -0.072 120.390 120.500 -0.064 0.000 2.092 31 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 31 R C 2.531 178.808 176.300 -0.037 0.000 1.119 31 R CA 1.571 57.643 56.100 -0.045 0.000 0.970 31 R CB -0.316 29.955 30.300 -0.049 0.000 0.864 31 R HN 0.324 nan 8.270 nan 0.000 0.440 32 M N 0.147 119.691 119.600 -0.093 0.000 2.065 32 M HA -0.187 4.292 4.480 -0.001 0.000 0.259 32 M C 1.452 177.804 176.300 0.088 0.000 1.069 32 M CA 1.829 57.136 55.300 0.013 0.000 1.110 32 M CB -0.078 32.410 32.600 -0.187 0.000 1.328 32 M HN 0.018 nan 8.290 nan 0.000 0.405 33 F N 0.680 120.664 119.950 0.057 0.000 2.161 33 F HA -0.218 4.310 4.527 0.001 0.000 0.300 33 F C 2.141 177.954 175.800 0.021 0.000 1.089 33 F CA 1.267 59.287 58.000 0.033 0.000 1.282 33 F CB -1.216 37.772 39.000 -0.020 0.000 1.010 33 F HN 0.195 nan 8.300 nan 0.000 0.485 34 L N -1.633 119.687 121.223 0.162 0.000 2.068 34 L HA -0.125 4.214 4.340 -0.001 0.000 0.204 34 L C 2.446 179.283 176.870 -0.056 0.000 1.076 34 L CA 1.109 55.980 54.840 0.052 0.000 0.753 34 L CB -0.768 41.301 42.059 0.017 0.000 0.910 34 L HN -0.002 nan 8.230 nan 0.000 0.439 35 S N -0.839 114.761 115.700 -0.165 0.000 2.387 35 S HA 0.022 4.492 4.470 -0.001 0.000 0.226 35 S C 0.482 174.657 174.600 -0.708 0.000 1.026 35 S CA 0.937 58.825 58.200 -0.520 0.000 0.972 35 S CB 0.020 62.741 63.200 -0.798 0.000 0.814 35 S HN 0.195 nan 8.310 nan 0.000 0.477 36 F N 0.938 120.940 119.950 0.087 0.000 2.550 36 F HA 0.361 4.887 4.527 -0.001 0.000 0.348 36 F C -2.159 173.722 175.800 0.135 0.000 1.219 36 F CA -2.069 55.989 58.000 0.096 0.000 1.203 36 F CB 1.489 40.542 39.000 0.089 0.000 1.436 36 F HN -0.012 nan 8.300 nan 0.000 0.541 37 P HA -0.181 nan 4.420 nan 0.000 0.219 37 P C 1.811 179.224 177.300 0.189 0.000 1.146 37 P CA 1.583 64.793 63.100 0.183 0.000 0.808 37 P CB -0.218 31.545 31.700 0.105 0.000 0.779 38 T N -3.114 111.557 114.554 0.195 0.000 2.929 38 T HA -0.158 4.192 4.350 -0.001 0.000 0.271 38 T C 1.661 176.493 174.700 0.221 0.000 1.085 38 T CA 1.937 64.135 62.100 0.163 0.000 1.125 38 T CB -1.803 67.152 68.868 0.145 0.000 0.874 38 T HN 0.265 nan 8.240 nan 0.000 0.494 39 T N -0.230 114.522 114.554 0.330 0.000 3.007 39 T HA 0.052 4.402 4.350 -0.001 0.000 0.270 39 T C 1.772 176.804 174.700 0.552 0.000 1.107 39 T CA 0.647 63.031 62.100 0.472 0.000 1.118 39 T CB -0.479 68.651 68.868 0.436 0.000 0.889 39 T HN 0.464 nan 8.240 nan 0.000 0.506 40 K N 1.295 121.904 120.400 0.348 0.000 2.280 40 K HA -0.069 4.251 4.320 -0.001 0.000 0.202 40 K C 2.601 179.272 176.600 0.118 0.000 1.047 40 K CA 1.559 57.927 56.287 0.136 0.000 0.942 40 K CB -0.454 32.029 32.500 -0.028 0.000 0.739 40 K HN 0.701 nan 8.250 nan 0.000 0.457 41 T N -1.669 112.913 114.554 0.047 0.000 2.929 41 T HA -0.170 4.179 4.350 -0.001 0.000 0.271 41 T C 1.504 176.040 174.700 -0.273 0.000 1.085 41 T CA 0.975 62.979 62.100 -0.160 0.000 1.125 41 T CB -0.329 68.368 68.868 -0.285 0.000 0.874 41 T HN 0.192 nan 8.240 nan 0.000 0.494 42 Y N -0.024 120.300 120.300 0.041 0.000 2.511 42 Y HA 0.408 4.958 4.550 0.000 0.000 0.279 42 Y C 0.603 176.210 175.900 -0.488 0.000 1.157 42 Y CA -0.754 57.225 58.100 -0.202 0.000 1.300 42 Y CB -0.013 38.276 38.460 -0.285 0.000 1.052 42 Y HN 0.250 nan 8.280 nan 0.000 0.529 43 F N 0.110 120.054 119.950 -0.010 0.000 2.881 43 F HA 0.327 4.853 4.527 -0.001 0.000 0.343 43 F C -1.580 174.155 175.800 -0.109 0.000 1.233 43 F CA -2.169 55.681 58.000 -0.250 0.000 1.262 43 F CB 0.292 38.957 39.000 -0.558 0.000 0.980 43 F HN -0.102 nan 8.300 nan 0.000 0.506 44 P HA -0.209 nan 4.420 nan 0.000 0.220 44 P C 1.073 178.498 177.300 0.208 0.000 1.148 44 P CA 1.709 64.899 63.100 0.150 0.000 0.803 44 P CB -0.143 31.615 31.700 0.096 0.000 0.782 45 H N -2.844 116.300 119.070 0.124 0.000 2.539 45 H HA 0.268 4.823 4.556 -0.001 0.000 0.269 45 H C 0.294 175.801 175.328 0.297 0.000 0.980 45 H CA -0.688 55.464 56.048 0.173 0.000 1.152 45 H CB -1.127 28.728 29.762 0.156 0.000 1.407 45 H HN 0.130 nan 8.280 nan 0.000 0.564 46 F N 1.518 121.315 119.950 -0.256 0.000 2.432 46 F HA 0.195 4.720 4.527 -0.002 0.000 0.329 46 F C 0.323 176.053 175.800 -0.116 0.000 1.076 46 F CA -1.364 56.513 58.000 -0.204 0.000 1.018 46 F CB 1.587 40.467 39.000 -0.200 0.000 1.201 46 F HN -0.024 nan 8.300 nan 0.000 0.489 47 D N 3.354 123.747 120.400 -0.012 0.000 2.365 47 D HA 0.183 4.822 4.640 -0.001 0.000 0.237 47 D C 0.076 176.382 176.300 0.010 0.000 1.190 47 D CA 0.124 54.110 54.000 -0.024 0.000 0.867 47 D CB 0.588 41.345 40.800 -0.071 0.000 1.050 47 D HN 0.442 nan 8.370 nan 0.000 0.491 48 L N 2.673 123.891 121.223 -0.009 0.000 2.653 48 L HA 0.115 4.455 4.340 -0.001 0.000 0.231 48 L C 0.838 177.721 176.870 0.022 0.000 1.153 48 L CA -0.312 54.505 54.840 -0.038 0.000 0.933 48 L CB -0.354 41.558 42.059 -0.245 0.000 1.175 48 L HN 0.336 nan 8.230 nan 0.000 0.473 49 S N -1.657 114.059 115.700 0.026 0.000 2.572 49 S HA 0.007 4.477 4.470 -0.001 0.000 0.279 49 S C 0.115 174.765 174.600 0.084 0.000 1.341 49 S CA -0.490 57.744 58.200 0.056 0.000 1.043 49 S CB 0.497 63.717 63.200 0.034 0.000 0.887 49 S HN 0.329 nan 8.310 nan 0.000 0.516 50 H N 1.860 120.953 119.070 0.039 0.000 3.167 50 H HA 0.308 4.864 4.556 -0.001 0.000 0.306 50 H C 1.626 176.978 175.328 0.039 0.000 0.965 50 H CA 1.578 57.654 56.048 0.046 0.000 1.408 50 H CB -0.466 29.316 29.762 0.034 0.000 1.406 50 H HN 1.295 nan 8.280 nan 0.000 0.576 51 G N 3.700 112.162 108.800 -0.564 0.000 2.179 51 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.257 51 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.257 51 G C 0.331 175.137 174.900 -0.156 0.000 1.010 51 G CA 0.575 45.426 45.100 -0.415 0.000 0.736 51 G HN 1.093 nan 8.290 nan 0.000 0.513 52 S N -0.761 114.886 115.700 -0.087 0.000 2.576 52 S HA 0.667 5.137 4.470 -0.001 0.000 0.276 52 S C 1.775 176.348 174.600 -0.046 0.000 1.339 52 S CA 0.504 58.674 58.200 -0.051 0.000 1.039 52 S CB 1.796 64.976 63.200 -0.033 0.000 0.902 52 S HN 1.716 nan 8.310 nan 0.000 0.516 53 A N 2.192 124.980 122.820 -0.053 0.000 1.972 53 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 53 A C 2.302 179.854 177.584 -0.054 0.000 1.169 53 A CA 1.656 53.665 52.037 -0.046 0.000 0.635 53 A CB -0.923 18.049 19.000 -0.048 0.000 0.810 53 A HN 0.944 nan 8.150 nan 0.000 0.446 54 Q N -0.682 119.047 119.800 -0.118 0.000 2.020 54 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 54 Q C 2.170 178.172 176.000 0.003 0.000 0.982 54 Q CA 1.810 57.465 55.803 -0.248 0.000 0.838 54 Q CB -0.294 28.068 28.738 -0.626 0.000 0.899 54 Q HN 0.500 nan 8.270 nan 0.000 0.423 55 V N 1.263 121.239 119.914 0.102 0.000 2.307 55 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 55 V C 1.990 178.189 176.094 0.175 0.000 1.045 55 V CA 1.824 64.267 62.300 0.238 0.000 1.024 55 V CB -0.475 31.477 31.823 0.216 0.000 0.651 55 V HN 0.313 nan 8.190 nan 0.000 0.449 56 K N 0.486 120.936 120.400 0.083 0.000 2.032 56 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 56 K C 2.283 178.932 176.600 0.082 0.000 1.048 56 K CA 1.618 57.940 56.287 0.058 0.000 0.927 56 K CB -0.729 31.779 32.500 0.012 0.000 0.712 56 K HN 0.547 nan 8.250 nan 0.000 0.441 57 G N 0.499 109.354 108.800 0.092 0.000 2.421 57 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 57 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 57 G C 1.311 176.315 174.900 0.173 0.000 1.171 57 G CA 1.142 46.305 45.100 0.106 0.000 0.775 57 G HN 0.320 nan 8.290 nan 0.000 0.543 58 H N 0.586 119.759 119.070 0.172 0.000 2.357 58 H HA 0.038 4.594 4.556 0.000 0.000 0.301 58 H C 2.744 178.179 175.328 0.180 0.000 1.082 58 H CA 1.683 57.881 56.048 0.251 0.000 1.342 58 H CB -0.481 29.552 29.762 0.452 0.000 1.389 58 H HN 0.252 nan 8.280 nan 0.000 0.511 59 G N 0.160 109.053 108.800 0.155 0.000 2.442 59 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.219 59 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.219 59 G C 1.742 176.673 174.900 0.051 0.000 1.141 59 G CA 1.196 46.345 45.100 0.082 0.000 0.763 59 G HN 0.395 nan 8.290 nan 0.000 0.554 60 K N 0.847 121.276 120.400 0.048 0.000 2.097 60 K HA 0.033 4.353 4.320 -0.001 0.000 0.205 60 K C 2.336 178.957 176.600 0.035 0.000 1.050 60 K CA 1.356 57.666 56.287 0.039 0.000 0.938 60 K CB -0.245 32.275 32.500 0.034 0.000 0.718 60 K HN 0.277 nan 8.250 nan 0.000 0.442 61 K N -0.071 120.330 120.400 0.001 0.000 2.057 61 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 61 K C 1.979 178.569 176.600 -0.017 0.000 1.050 61 K CA 1.459 57.736 56.287 -0.016 0.000 0.935 61 K CB -0.171 32.294 32.500 -0.057 0.000 0.715 61 K HN -0.052 nan 8.250 nan 0.000 0.439 62 V N 1.542 121.417 119.914 -0.065 0.000 2.261 62 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 62 V C 2.392 178.544 176.094 0.097 0.000 1.047 62 V CA 2.121 64.422 62.300 0.001 0.000 1.015 62 V CB -0.814 31.006 31.823 -0.005 0.000 0.642 62 V HN 0.375 nan 8.190 nan 0.000 0.446 63 A N -0.098 122.806 122.820 0.139 0.000 1.908 63 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 63 A C 1.987 179.739 177.584 0.281 0.000 1.181 63 A CA 2.212 54.414 52.037 0.276 0.000 0.627 63 A CB -0.726 18.396 19.000 0.203 0.000 0.818 63 A HN 0.548 nan 8.150 nan 0.000 0.445 64 D N -0.059 120.441 120.400 0.167 0.000 2.117 64 D HA -0.064 4.576 4.640 -0.001 0.000 0.197 64 D C 2.253 178.629 176.300 0.126 0.000 0.987 64 D CA 1.561 55.648 54.000 0.145 0.000 0.829 64 D CB -0.448 40.407 40.800 0.093 0.000 0.961 64 D HN 0.425 nan 8.370 nan 0.000 0.460 65 A N 0.444 123.321 122.820 0.094 0.000 1.902 65 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 65 A C 2.373 179.982 177.584 0.041 0.000 1.181 65 A CA 1.001 53.077 52.037 0.065 0.000 0.623 65 A CB -0.738 18.294 19.000 0.054 0.000 0.818 65 A HN 0.235 nan 8.150 nan 0.000 0.443 66 L N -0.973 120.266 121.223 0.028 0.000 2.109 66 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 66 L C 2.699 179.406 176.870 -0.272 0.000 1.086 66 L CA 1.545 56.308 54.840 -0.127 0.000 0.760 66 L CB -0.825 41.096 42.059 -0.231 0.000 0.910 66 L HN 0.313 nan 8.230 nan 0.000 0.437 67 T N -0.535 114.001 114.554 -0.031 0.000 2.788 67 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 67 T C 1.711 176.439 174.700 0.048 0.000 1.044 67 T CA 1.675 63.831 62.100 0.093 0.000 1.139 67 T CB -0.307 68.802 68.868 0.401 0.000 0.867 67 T HN 0.289 nan 8.240 nan 0.000 0.454 68 N N 1.571 120.326 118.700 0.092 0.000 2.120 68 N HA -0.040 4.700 4.740 -0.001 0.000 0.188 68 N C 1.905 177.529 175.510 0.190 0.000 1.024 68 N CA 1.596 54.744 53.050 0.164 0.000 0.852 68 N CB -0.483 38.084 38.487 0.135 0.000 1.003 68 N HN 0.351 nan 8.380 nan 0.000 0.424 69 A N -0.073 122.807 122.820 0.101 0.000 1.930 69 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 69 A C 2.443 180.116 177.584 0.148 0.000 1.175 69 A CA 1.489 53.613 52.037 0.145 0.000 0.627 69 A CB -0.814 18.255 19.000 0.116 0.000 0.815 69 A HN 0.180 nan 8.150 nan 0.000 0.443 70 V N -0.129 119.772 119.914 -0.021 0.000 2.358 70 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 70 V C 3.048 179.070 176.094 -0.120 0.000 1.047 70 V CA 1.843 64.016 62.300 -0.211 0.000 1.035 70 V CB -1.160 30.393 31.823 -0.450 0.000 0.658 70 V HN 0.607 nan 8.190 nan 0.000 0.452 71 A N -1.072 121.686 122.820 -0.103 0.000 1.933 71 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 71 A C 1.726 179.049 177.584 -0.436 0.000 1.175 71 A CA 1.566 53.460 52.037 -0.237 0.000 0.628 71 A CB -0.490 18.363 19.000 -0.244 0.000 0.814 71 A HN 0.716 nan 8.150 nan 0.000 0.444 72 H N -1.397 117.679 119.070 0.011 0.000 2.467 72 H HA 0.232 4.788 4.556 -0.001 0.000 0.275 72 H C 1.355 176.701 175.328 0.029 0.000 1.131 72 H CA 0.089 56.148 56.048 0.017 0.000 0.989 72 H CB 0.188 29.960 29.762 0.018 0.000 1.696 72 H HN 0.227 nan 8.280 nan 0.000 0.574 73 V N 0.828 120.786 119.914 0.073 0.000 2.439 73 V HA -0.251 3.868 4.120 -0.001 0.000 0.253 73 V C 1.445 177.589 176.094 0.083 0.000 1.074 73 V CA 2.103 64.459 62.300 0.094 0.000 1.076 73 V CB 0.048 31.885 31.823 0.023 0.000 0.664 73 V HN 0.442 nan 8.190 nan 0.000 0.461 74 D N -0.889 119.549 120.400 0.063 0.000 2.349 74 D HA 0.018 4.658 4.640 -0.001 0.000 0.215 74 D C 0.639 176.973 176.300 0.057 0.000 1.016 74 D CA 0.835 54.865 54.000 0.051 0.000 0.870 74 D CB 0.260 41.081 40.800 0.034 0.000 0.917 74 D HN 0.642 nan 8.370 nan 0.000 0.524 75 D N -0.185 120.263 120.400 0.080 0.000 2.997 75 D HA 0.131 4.770 4.640 -0.001 0.000 0.362 75 D C 1.279 177.611 176.300 0.053 0.000 1.298 75 D CA -0.106 53.932 54.000 0.062 0.000 0.756 75 D CB 0.098 40.946 40.800 0.080 0.000 1.216 75 D HN -0.223 nan 8.370 nan 0.000 0.496 76 M N 0.106 119.732 119.600 0.043 0.000 2.132 76 M HA 0.035 4.515 4.480 -0.001 0.000 0.263 76 M C -0.859 175.433 176.300 -0.013 0.000 1.065 76 M CA 1.429 56.742 55.300 0.021 0.000 1.122 76 M CB -0.958 31.647 32.600 0.007 0.000 1.365 76 M HN 0.184 nan 8.290 nan 0.000 0.411 77 P HA -0.126 nan 4.420 nan 0.000 0.215 77 P C 0.577 177.862 177.300 -0.024 0.000 1.157 77 P CA 1.480 64.565 63.100 -0.026 0.000 0.868 77 P CB -0.188 31.500 31.700 -0.021 0.000 0.788 78 N N -0.688 117.998 118.700 -0.024 0.000 2.058 78 N HA -0.129 4.611 4.740 -0.001 0.000 0.191 78 N C 1.840 177.312 175.510 -0.064 0.000 1.037 78 N CA 1.383 54.411 53.050 -0.037 0.000 0.848 78 N CB -0.729 37.736 38.487 -0.036 0.000 1.021 78 N HN -0.013 nan 8.380 nan 0.000 0.422 79 A N 0.626 123.394 122.820 -0.087 0.000 1.948 79 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 79 A C 1.691 179.235 177.584 -0.067 0.000 1.177 79 A CA 1.248 53.204 52.037 -0.135 0.000 0.636 79 A CB -0.530 18.405 19.000 -0.109 0.000 0.815 79 A HN 0.263 nan 8.150 nan 0.000 0.449 80 L N -0.929 120.272 121.223 -0.036 0.000 2.700 80 L HA 0.122 4.461 4.340 -0.001 0.000 0.234 80 L C 2.147 179.015 176.870 -0.003 0.000 1.156 80 L CA 0.328 55.158 54.840 -0.016 0.000 0.946 80 L CB -0.044 41.996 42.059 -0.032 0.000 1.216 80 L HN 0.392 nan 8.230 nan 0.000 0.493 81 S N 1.394 117.089 115.700 -0.009 0.000 2.369 81 S HA -0.310 4.160 4.470 -0.001 0.000 0.225 81 S C 2.196 176.811 174.600 0.025 0.000 1.043 81 S CA 2.113 60.316 58.200 0.004 0.000 1.074 81 S CB 0.063 63.261 63.200 -0.003 0.000 0.962 81 S HN 0.559 nan 8.310 nan 0.000 0.433 82 A N 0.461 123.298 122.820 0.028 0.000 1.972 82 A HA 0.012 4.331 4.320 -0.001 0.000 0.219 82 A C 2.094 179.723 177.584 0.074 0.000 1.169 82 A CA 1.416 53.480 52.037 0.045 0.000 0.635 82 A CB -0.641 18.382 19.000 0.038 0.000 0.810 82 A HN 0.509 nan 8.150 nan 0.000 0.446 83 L N 0.595 121.872 121.223 0.091 0.000 2.072 83 L HA -0.102 4.237 4.340 -0.001 0.000 0.205 83 L C 2.922 179.926 176.870 0.223 0.000 1.079 83 L CA 2.386 57.333 54.840 0.178 0.000 0.752 83 L CB -0.635 41.514 42.059 0.150 0.000 0.906 83 L HN 0.545 nan 8.230 nan 0.000 0.436 84 S N -2.005 113.756 115.700 0.102 0.000 2.382 84 S HA -0.208 4.261 4.470 -0.001 0.000 0.228 84 S C 1.856 176.475 174.600 0.032 0.000 1.027 84 S CA 1.203 59.444 58.200 0.068 0.000 0.991 84 S CB -0.655 62.549 63.200 0.006 0.000 0.823 84 S HN 0.455 nan 8.310 nan 0.000 0.469 85 D N 1.297 121.720 120.400 0.038 0.000 2.104 85 D HA -0.077 4.562 4.640 -0.001 0.000 0.194 85 D C 1.942 178.242 176.300 0.000 0.000 0.994 85 D CA 1.279 55.302 54.000 0.038 0.000 0.830 85 D CB -0.248 40.612 40.800 0.101 0.000 0.959 85 D HN 0.340 nan 8.370 nan 0.000 0.452 86 L N 0.759 122.004 121.223 0.037 0.000 2.012 86 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 86 L C 2.140 178.941 176.870 -0.115 0.000 1.073 86 L CA 1.976 56.802 54.840 -0.023 0.000 0.748 86 L CB -0.685 41.360 42.059 -0.022 0.000 0.891 86 L HN 0.061 nan 8.230 nan 0.000 0.431 87 H N -0.813 118.245 119.070 -0.021 0.000 2.357 87 H HA 0.051 4.607 4.556 -0.000 0.000 0.301 87 H C 2.127 177.281 175.328 -0.290 0.000 1.082 87 H CA 1.495 57.548 56.048 0.009 0.000 1.342 87 H CB -0.398 29.528 29.762 0.272 0.000 1.389 87 H HN 0.506 nan 8.280 nan 0.000 0.511 88 A N 0.151 122.688 122.820 -0.471 0.000 1.897 88 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 88 A C 1.482 178.546 177.584 -0.867 0.000 1.181 88 A CA 1.487 52.785 52.037 -1.232 0.000 0.620 88 A CB -0.123 18.198 19.000 -1.132 0.000 0.821 88 A HN 0.441 nan 8.150 nan 0.000 0.443 89 H N -1.313 117.602 119.070 -0.259 0.000 2.639 89 H HA 0.205 4.760 4.556 -0.001 0.000 0.267 89 H C 1.393 176.648 175.328 -0.122 0.000 0.958 89 H CA 0.829 56.779 56.048 -0.164 0.000 1.221 89 H CB 0.328 30.026 29.762 -0.107 0.000 1.446 89 H HN 0.350 nan 8.280 nan 0.000 0.512 90 K N 0.563 120.947 120.400 -0.028 0.000 2.214 90 K HA 0.191 4.510 4.320 -0.001 0.000 0.210 90 K C 2.286 178.840 176.600 -0.077 0.000 1.036 90 K CA 0.052 56.312 56.287 -0.044 0.000 0.958 90 K CB -0.243 32.229 32.500 -0.046 0.000 0.973 90 K HN 0.095 nan 8.250 nan 0.000 0.466 91 L N 0.888 122.037 121.223 -0.123 0.000 2.072 91 L HA 0.027 4.367 4.340 -0.001 0.000 0.205 91 L C 0.272 177.119 176.870 -0.038 0.000 1.079 91 L CA 0.532 55.302 54.840 -0.116 0.000 0.752 91 L CB -0.391 41.533 42.059 -0.224 0.000 0.906 91 L HN 0.262 nan 8.230 nan 0.000 0.436 92 R N -0.281 120.176 120.500 -0.072 0.000 3.209 92 R HA -0.127 4.213 4.340 -0.001 0.000 0.252 92 R C -0.776 175.627 176.300 0.172 0.000 0.958 92 R CA -0.222 55.869 56.100 -0.015 0.000 0.651 92 R CB -2.195 28.110 30.300 0.009 0.000 1.142 92 R HN 0.076 nan 8.270 nan 0.000 0.441 93 V N 1.444 121.453 119.914 0.160 0.000 2.488 93 V HA 0.015 4.135 4.120 -0.001 0.000 0.277 93 V C 1.186 177.392 176.094 0.186 0.000 1.046 93 V CA -0.219 62.013 62.300 -0.114 0.000 0.986 93 V CB 1.287 32.933 31.823 -0.295 0.000 0.989 93 V HN 0.267 nan 8.190 nan 0.000 0.475 94 D N 6.692 127.191 120.400 0.166 0.000 2.488 94 D HA 0.017 4.657 4.640 -0.001 0.000 0.238 94 D C -1.597 174.781 176.300 0.130 0.000 1.138 94 D CA -1.062 53.056 54.000 0.197 0.000 0.873 94 D CB 1.868 42.796 40.800 0.212 0.000 1.183 94 D HN 0.265 nan 8.370 nan 0.000 0.458 95 P HA -0.165 nan 4.420 nan 0.000 0.218 95 P C 1.522 178.899 177.300 0.128 0.000 1.146 95 P CA 0.879 63.995 63.100 0.026 0.000 0.813 95 P CB 0.070 31.618 31.700 -0.253 0.000 0.778 96 V N -2.327 117.620 119.914 0.055 0.000 2.469 96 V HA -0.247 3.873 4.120 -0.001 0.000 0.251 96 V C 1.799 177.896 176.094 0.005 0.000 1.064 96 V CA 1.948 64.262 62.300 0.023 0.000 1.066 96 V CB -1.478 30.351 31.823 0.011 0.000 0.667 96 V HN 0.107 nan 8.190 nan 0.000 0.461 97 N N 0.377 119.072 118.700 -0.010 0.000 2.289 97 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 97 N C 1.635 177.028 175.510 -0.195 0.000 1.016 97 N CA 1.921 54.898 53.050 -0.122 0.000 0.872 97 N CB -0.398 37.973 38.487 -0.192 0.000 0.973 97 N HN 0.634 nan 8.380 nan 0.000 0.433 98 F N 1.851 121.731 119.950 -0.117 0.000 2.171 98 F HA -0.066 4.461 4.527 -0.001 0.000 0.300 98 F C 2.375 178.111 175.800 -0.107 0.000 1.090 98 F CA 0.958 58.886 58.000 -0.120 0.000 1.293 98 F CB -0.068 38.840 39.000 -0.153 0.000 1.013 98 F HN -0.068 nan 8.300 nan 0.000 0.486 99 K N 0.366 120.790 120.400 0.039 0.000 2.057 99 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 99 K C 1.973 178.525 176.600 -0.080 0.000 1.049 99 K CA 1.279 57.552 56.287 -0.022 0.000 0.931 99 K CB -0.391 32.074 32.500 -0.058 0.000 0.714 99 K HN 0.296 nan 8.250 nan 0.000 0.440 100 L N 0.504 121.609 121.223 -0.197 0.000 2.005 100 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 100 L C 2.441 179.249 176.870 -0.103 0.000 1.072 100 L CA 0.584 55.207 54.840 -0.362 0.000 0.744 100 L CB -0.567 41.139 42.059 -0.589 0.000 0.895 100 L HN 0.145 nan 8.230 nan 0.000 0.433 101 L N -0.303 120.869 121.223 -0.085 0.000 2.046 101 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 101 L C 2.608 179.486 176.870 0.012 0.000 1.077 101 L CA 1.722 56.534 54.840 -0.046 0.000 0.747 101 L CB -0.655 41.345 42.059 -0.097 0.000 0.896 101 L HN 0.093 nan 8.230 nan 0.000 0.432 102 S N -1.182 114.535 115.700 0.029 0.000 2.370 102 S HA -0.277 4.193 4.470 -0.001 0.000 0.226 102 S C 1.977 176.643 174.600 0.109 0.000 1.033 102 S CA 1.412 59.653 58.200 0.068 0.000 1.011 102 S CB -0.694 62.545 63.200 0.064 0.000 0.852 102 S HN 0.696 nan 8.310 nan 0.000 0.457 103 H N 0.064 119.158 119.070 0.040 0.000 2.353 103 H HA -0.114 4.441 4.556 -0.001 0.000 0.300 103 H C 2.075 177.459 175.328 0.094 0.000 1.090 103 H CA 1.772 57.869 56.048 0.081 0.000 1.327 103 H CB -0.307 29.507 29.762 0.086 0.000 1.383 103 H HN 0.412 nan 8.280 nan 0.000 0.508 104 C N 0.601 119.901 119.300 -0.001 0.000 2.440 104 C HA -0.060 4.400 4.460 -0.001 0.000 0.278 104 C C 3.109 178.054 174.990 -0.076 0.000 1.295 104 C CA 0.371 59.352 59.018 -0.062 0.000 1.738 104 C CB -1.005 26.760 27.740 0.042 0.000 1.987 104 C HN 0.488 nan 8.230 nan 0.000 0.492 105 L N -0.005 121.212 121.223 -0.011 0.000 2.093 105 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 105 L C 2.623 179.504 176.870 0.017 0.000 1.085 105 L CA 1.161 56.026 54.840 0.042 0.000 0.755 105 L CB -0.504 41.621 42.059 0.111 0.000 0.904 105 L HN 0.375 nan 8.230 nan 0.000 0.435 106 L N -0.831 120.392 121.223 0.001 0.000 2.046 106 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 106 L C 2.502 179.244 176.870 -0.213 0.000 1.077 106 L CA 1.169 56.008 54.840 -0.002 0.000 0.747 106 L CB -0.207 41.907 42.059 0.093 0.000 0.896 106 L HN 0.102 nan 8.230 nan 0.000 0.432 107 V N -0.580 119.162 119.914 -0.286 0.000 2.343 107 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 107 V C 2.529 178.440 176.094 -0.305 0.000 1.051 107 V CA 2.263 64.363 62.300 -0.333 0.000 1.036 107 V CB -0.721 30.904 31.823 -0.329 0.000 0.654 107 V HN 0.492 nan 8.190 nan 0.000 0.451 108 T N 0.583 115.009 114.554 -0.213 0.000 2.708 108 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 108 T C 1.898 176.450 174.700 -0.247 0.000 1.037 108 T CA 1.618 63.613 62.100 -0.175 0.000 1.146 108 T CB -0.324 68.482 68.868 -0.104 0.000 0.865 108 T HN 0.298 nan 8.240 nan 0.000 0.435 109 L N 0.875 121.961 121.223 -0.229 0.000 2.012 109 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 109 L C 3.114 179.697 176.870 -0.478 0.000 1.073 109 L CA 1.348 56.050 54.840 -0.231 0.000 0.748 109 L CB -0.822 41.234 42.059 -0.005 0.000 0.891 109 L HN 0.248 nan 8.230 nan 0.000 0.431 110 A N 0.203 122.489 122.820 -0.891 0.000 1.908 110 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 110 A C 2.516 179.743 177.584 -0.595 0.000 1.181 110 A CA 1.962 53.248 52.037 -1.253 0.000 0.627 110 A CB -0.777 17.444 19.000 -1.298 0.000 0.818 110 A HN 0.428 nan 8.150 nan 0.000 0.445 111 A N -1.886 120.648 122.820 -0.478 0.000 2.019 111 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 111 A C 1.893 179.141 177.584 -0.561 0.000 1.164 111 A CA 1.488 53.251 52.037 -0.457 0.000 0.644 111 A CB -0.652 18.075 19.000 -0.456 0.000 0.805 111 A HN 0.710 nan 8.150 nan 0.000 0.449 112 H N -1.829 117.009 119.070 -0.387 0.000 2.705 112 H HA 0.336 4.891 4.556 -0.001 0.000 0.269 112 H C -0.275 174.934 175.328 -0.198 0.000 0.998 112 H CA 0.202 56.036 56.048 -0.356 0.000 1.193 112 H CB 0.457 29.789 29.762 -0.717 0.000 1.485 112 H HN 0.303 nan 8.280 nan 0.000 0.521 113 L N 2.945 124.119 121.223 -0.082 0.000 2.637 113 L HA 0.208 4.548 4.340 -0.001 0.000 0.241 113 L C -1.704 175.185 176.870 0.032 0.000 1.398 113 L CA -1.317 53.532 54.840 0.015 0.000 0.895 113 L CB 1.528 43.638 42.059 0.084 0.000 1.183 113 L HN -0.078 nan 8.230 nan 0.000 0.497 114 P HA -0.185 nan 4.420 nan 0.000 0.215 114 P C 1.366 178.700 177.300 0.056 0.000 1.153 114 P CA 1.383 64.491 63.100 0.013 0.000 0.853 114 P CB 0.558 32.247 31.700 -0.018 0.000 0.788 115 A N -0.039 122.812 122.820 0.052 0.000 1.970 115 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 115 A C 1.984 179.613 177.584 0.074 0.000 1.170 115 A CA 1.281 53.351 52.037 0.054 0.000 0.645 115 A CB -0.783 18.241 19.000 0.039 0.000 0.816 115 A HN 0.115 nan 8.150 nan 0.000 0.447 116 E N -1.340 118.919 120.200 0.100 0.000 2.318 116 E HA 0.120 4.470 4.350 -0.001 0.000 0.193 116 E C 0.210 176.902 176.600 0.154 0.000 0.998 116 E CA -0.021 56.446 56.400 0.112 0.000 0.859 116 E CB -0.149 29.619 29.700 0.113 0.000 0.812 116 E HN 0.500 nan 8.360 nan 0.000 0.492 117 F N 2.971 122.932 119.950 0.018 0.000 2.662 117 F HA 0.073 4.599 4.527 -0.001 0.000 0.365 117 F C 0.408 176.234 175.800 0.044 0.000 1.222 117 F CA -0.311 57.701 58.000 0.021 0.000 1.315 117 F CB -0.640 38.346 39.000 -0.023 0.000 1.711 117 F HN -0.174 nan 8.300 nan 0.000 0.651 118 T N 0.520 115.031 114.554 -0.073 0.000 2.816 118 T HA 0.289 4.639 4.350 -0.001 0.000 0.282 118 T C -1.563 173.053 174.700 -0.141 0.000 0.993 118 T CA -1.695 60.370 62.100 -0.059 0.000 0.994 118 T CB 1.287 70.139 68.868 -0.027 0.000 1.025 118 T HN 0.069 nan 8.240 nan 0.000 0.529 119 P HA -0.046 nan 4.420 nan 0.000 0.215 119 P C 1.673 178.905 177.300 -0.114 0.000 1.153 119 P CA 1.542 64.591 63.100 -0.085 0.000 0.853 119 P CB -0.335 31.335 31.700 -0.050 0.000 0.788 120 A N -0.718 122.052 122.820 -0.083 0.000 1.902 120 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 120 A C 2.356 179.896 177.584 -0.073 0.000 1.181 120 A CA 1.802 53.798 52.037 -0.067 0.000 0.623 120 A CB -1.662 17.313 19.000 -0.042 0.000 0.818 120 A HN 0.047 nan 8.150 nan 0.000 0.443 121 V N -0.594 119.262 119.914 -0.098 0.000 2.358 121 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 121 V C 2.403 178.414 176.094 -0.137 0.000 1.047 121 V CA 2.208 64.451 62.300 -0.094 0.000 1.035 121 V CB -0.987 30.794 31.823 -0.070 0.000 0.658 121 V HN 0.865 nan 8.190 nan 0.000 0.452 122 H N 0.228 118.999 119.070 -0.499 0.000 2.319 122 H HA -0.198 4.358 4.556 -0.001 0.000 0.299 122 H C 2.254 177.476 175.328 -0.175 0.000 1.092 122 H CA 1.549 57.233 56.048 -0.606 0.000 1.302 122 H CB 0.072 29.373 29.762 -0.768 0.000 1.373 122 H HN 0.413 nan 8.280 nan 0.000 0.497 123 A N 0.156 122.939 122.820 -0.061 0.000 1.877 123 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 123 A C 2.608 180.208 177.584 0.026 0.000 1.186 123 A CA 1.850 53.855 52.037 -0.053 0.000 0.620 123 A CB -0.862 18.086 19.000 -0.087 0.000 0.822 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.227 115.489 115.700 0.026 0.000 2.368 124 S HA -0.086 4.383 4.470 -0.001 0.000 0.225 124 S C 1.825 176.501 174.600 0.127 0.000 1.030 124 S CA 1.460 59.694 58.200 0.056 0.000 0.999 124 S CB -0.440 62.776 63.200 0.027 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 0.965 122.277 121.223 0.149 0.000 2.093 125 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 125 L C 2.340 179.372 176.870 0.270 0.000 1.085 125 L CA 1.284 56.275 54.840 0.251 0.000 0.755 125 L CB -0.508 41.721 42.059 0.284 0.000 0.904 125 L HN 0.241 nan 8.230 nan 0.000 0.435 126 D N 0.180 120.715 120.400 0.225 0.000 2.117 126 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 126 D C 2.162 178.536 176.300 0.124 0.000 0.987 126 D CA 1.283 55.396 54.000 0.189 0.000 0.829 126 D CB 0.188 41.102 40.800 0.189 0.000 0.961 126 D HN 0.122 nan 8.370 nan 0.000 0.460 127 K N -0.785 119.683 120.400 0.113 0.000 2.057 127 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 127 K C 2.045 178.701 176.600 0.093 0.000 1.050 127 K CA 0.767 57.101 56.287 0.079 0.000 0.935 127 K CB -0.321 32.220 32.500 0.068 0.000 0.715 127 K HN 0.185 nan 8.250 nan 0.000 0.439 128 F N 2.100 122.055 119.950 0.008 0.000 2.126 128 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 128 F C 1.705 177.492 175.800 -0.022 0.000 1.096 128 F CA 1.362 59.353 58.000 -0.015 0.000 1.255 128 F CB -0.225 38.764 39.000 -0.019 0.000 0.997 128 F HN -0.119 nan 8.300 nan 0.000 0.479 129 L N -0.187 120.956 121.223 -0.134 0.000 2.093 129 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 129 L C 2.805 179.562 176.870 -0.187 0.000 1.085 129 L CA 1.058 55.770 54.840 -0.213 0.000 0.755 129 L CB -1.267 40.789 42.059 -0.005 0.000 0.904 129 L HN 0.232 nan 8.230 nan 0.000 0.435 130 A N -0.603 122.156 122.820 -0.102 0.000 1.933 130 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 130 A C 2.527 180.022 177.584 -0.148 0.000 1.175 130 A CA 2.063 54.045 52.037 -0.092 0.000 0.628 130 A CB -0.550 18.425 19.000 -0.042 0.000 0.814 130 A HN 0.351 nan 8.150 nan 0.000 0.444 131 S N -0.545 115.051 115.700 -0.174 0.000 2.355 131 S HA -0.116 4.354 4.470 -0.001 0.000 0.222 131 S C 1.916 176.359 174.600 -0.262 0.000 1.031 131 S CA 1.387 59.477 58.200 -0.183 0.000 0.993 131 S CB -0.415 62.705 63.200 -0.133 0.000 0.859 131 S HN 0.343 nan 8.310 nan 0.000 0.453 132 V N 1.657 121.329 119.914 -0.404 0.000 2.343 132 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 132 V C 2.411 178.336 176.094 -0.282 0.000 1.051 132 V CA 1.883 63.952 62.300 -0.387 0.000 1.036 132 V CB -0.906 30.610 31.823 -0.512 0.000 0.654 132 V HN 0.420 nan 8.190 nan 0.000 0.451 133 S N -0.366 115.180 115.700 -0.257 0.000 2.370 133 S HA -0.219 4.251 4.470 -0.001 0.000 0.226 133 S C 2.081 176.417 174.600 -0.440 0.000 1.033 133 S CA 1.995 60.011 58.200 -0.307 0.000 1.011 133 S CB -0.457 62.653 63.200 -0.151 0.000 0.852 133 S HN 0.687 nan 8.310 nan 0.000 0.457 134 T N 2.063 116.438 114.554 -0.299 0.000 2.708 134 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 134 T C 1.945 176.497 174.700 -0.248 0.000 1.037 134 T CA 1.291 63.236 62.100 -0.257 0.000 1.146 134 T CB -0.468 68.297 68.868 -0.171 0.000 0.865 134 T HN 0.173 nan 8.240 nan 0.000 0.435 135 V N 1.482 121.266 119.914 -0.216 0.000 2.295 135 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 135 V C 2.448 178.431 176.094 -0.186 0.000 1.049 135 V CA 1.494 63.694 62.300 -0.166 0.000 1.024 135 V CB -0.601 31.141 31.823 -0.135 0.000 0.648 135 V HN 0.455 nan 8.190 nan 0.000 0.447 136 L N 0.479 121.535 121.223 -0.279 0.000 2.275 136 L HA -0.096 4.244 4.340 -0.001 0.000 0.215 136 L C 2.184 178.873 176.870 -0.302 0.000 1.119 136 L CA 1.806 56.473 54.840 -0.288 0.000 0.790 136 L CB -0.642 41.199 42.059 -0.364 0.000 0.919 136 L HN 0.598 nan 8.230 nan 0.000 0.443 137 T N -5.635 108.644 114.554 -0.458 0.000 3.085 137 T HA 0.037 4.386 4.350 -0.001 0.000 0.264 137 T C 1.663 176.252 174.700 -0.185 0.000 1.019 137 T CA 0.357 62.169 62.100 -0.479 0.000 0.910 137 T CB 0.200 68.504 68.868 -0.939 0.000 1.059 137 T HN 0.261 nan 8.240 nan 0.000 0.542 138 S N 1.676 117.312 115.700 -0.106 0.000 2.481 138 S HA 0.061 4.530 4.470 -0.001 0.000 0.231 138 S C 1.437 176.050 174.600 0.022 0.000 0.996 138 S CA 0.123 58.292 58.200 -0.052 0.000 0.942 138 S CB -0.423 62.738 63.200 -0.065 0.000 0.768 138 S HN 0.599 nan 8.310 nan 0.000 0.520 139 K N -0.400 120.038 120.400 0.064 0.000 2.440 139 K HA 0.289 4.609 4.320 -0.001 0.000 0.206 139 K C 0.304 176.903 176.600 -0.002 0.000 1.025 139 K CA -0.212 56.098 56.287 0.038 0.000 1.135 139 K CB 0.002 32.508 32.500 0.008 0.000 0.856 139 K HN 0.390 nan 8.250 nan 0.000 0.502 140 Y N 1.910 122.132 120.300 -0.132 0.000 2.293 140 Y HA -0.157 4.393 4.550 -0.001 0.000 0.291 140 Y C 1.037 176.931 175.900 -0.011 0.000 1.137 140 Y CA 0.639 58.671 58.100 -0.114 0.000 1.202 140 Y CB 0.338 38.749 38.460 -0.082 0.000 0.990 140 Y HN 0.112 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.595 120.500 0.159 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.170 56.100 0.117 0.000 0.921 141 R CB 0.000 30.361 30.300 0.102 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535