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 1r1y_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVAPVNFKL 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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 3.635 124.874 121.223 0.026 0.000 2.369 2 L HA 0.531 4.871 4.340 0.000 0.000 0.279 2 L C 1.112 177.997 176.870 0.025 0.000 1.108 2 L CA 0.399 55.264 54.840 0.041 0.000 0.852 2 L CB 1.239 43.343 42.059 0.074 0.000 1.169 2 L HN 1.044 nan 8.230 nan 0.000 0.452 3 S N 3.527 119.238 115.700 0.018 0.000 2.608 3 S HA 0.282 4.752 4.470 0.000 0.000 0.261 3 S C -1.815 172.790 174.600 0.008 0.000 1.314 3 S CA -1.138 57.068 58.200 0.010 0.000 0.992 3 S CB 1.086 64.289 63.200 0.005 0.000 0.935 3 S HN 0.363 nan 8.310 nan 0.000 0.564 4 P HA -0.030 nan 4.420 nan 0.000 0.216 4 P C 1.555 178.853 177.300 -0.002 0.000 1.150 4 P CA 1.918 65.018 63.100 -0.000 0.000 0.837 4 P CB -0.252 31.448 31.700 -0.001 0.000 0.786 5 A N -0.206 122.613 122.820 -0.002 0.000 1.898 5 A HA -0.201 4.119 4.320 0.000 0.000 0.216 5 A C 2.002 179.584 177.584 -0.003 0.000 1.181 5 A CA 1.888 53.923 52.037 -0.003 0.000 0.620 5 A CB -1.319 17.678 19.000 -0.004 0.000 0.819 5 A HN 0.095 nan 8.150 nan 0.000 0.442 6 D N 0.118 120.519 120.400 0.003 0.000 2.097 6 D HA -0.141 4.499 4.640 0.000 0.000 0.195 6 D C 1.886 178.182 176.300 -0.007 0.000 0.989 6 D CA 1.515 55.520 54.000 0.009 0.000 0.827 6 D CB -0.338 40.480 40.800 0.030 0.000 0.966 6 D HN 0.499 nan 8.370 nan 0.000 0.456 7 K N 0.220 120.615 120.400 -0.008 0.000 2.103 7 K HA -0.086 4.235 4.320 0.000 0.000 0.207 7 K C 2.204 178.776 176.600 -0.045 0.000 1.048 7 K CA 1.190 57.456 56.287 -0.035 0.000 0.930 7 K CB -0.220 32.269 32.500 -0.018 0.000 0.716 7 K HN 0.064 nan 8.250 nan 0.000 0.444 8 T N 1.415 115.954 114.554 -0.024 0.000 2.737 8 T HA -0.090 4.260 4.350 0.000 0.000 0.265 8 T C 1.595 176.286 174.700 -0.016 0.000 1.038 8 T CA 1.271 63.360 62.100 -0.018 0.000 1.144 8 T CB -0.244 68.619 68.868 -0.009 0.000 0.866 8 T HN 0.192 nan 8.240 nan 0.000 0.434 9 N N 0.963 119.655 118.700 -0.013 0.000 2.104 9 N HA -0.070 4.670 4.740 0.000 0.000 0.190 9 N C 1.972 177.478 175.510 -0.005 0.000 1.024 9 N CA 0.761 53.810 53.050 -0.002 0.000 0.853 9 N CB -0.812 37.675 38.487 0.000 0.000 1.008 9 N HN 0.189 nan 8.380 nan 0.000 0.424 10 V N 1.562 121.442 119.914 -0.058 0.000 2.295 10 V HA -0.214 3.906 4.120 0.000 0.000 0.246 10 V C 2.196 178.237 176.094 -0.089 0.000 1.049 10 V CA 1.549 63.761 62.300 -0.146 0.000 1.024 10 V CB -0.365 31.213 31.823 -0.408 0.000 0.648 10 V HN 0.315 nan 8.190 nan 0.000 0.447 11 K N 0.080 120.431 120.400 -0.081 0.000 2.057 11 K HA -0.148 4.172 4.320 0.000 0.000 0.207 11 K C 2.289 178.917 176.600 0.046 0.000 1.049 11 K CA 1.523 57.799 56.287 -0.018 0.000 0.931 11 K CB -0.416 32.066 32.500 -0.029 0.000 0.714 11 K HN 0.486 nan 8.250 nan 0.000 0.440 12 A N 1.396 124.236 122.820 0.033 0.000 1.898 12 A HA -0.088 4.232 4.320 0.000 0.000 0.216 12 A C 2.359 179.987 177.584 0.074 0.000 1.181 12 A CA 1.780 53.844 52.037 0.045 0.000 0.620 12 A CB -0.662 18.357 19.000 0.032 0.000 0.819 12 A HN 0.331 nan 8.150 nan 0.000 0.442 13 A N -1.653 121.226 122.820 0.098 0.000 1.873 13 A HA -0.171 4.149 4.320 0.000 0.000 0.215 13 A C 2.151 179.832 177.584 0.162 0.000 1.186 13 A CA 1.283 53.404 52.037 0.139 0.000 0.616 13 A CB -0.888 18.220 19.000 0.180 0.000 0.823 13 A HN 0.806 nan 8.150 nan 0.000 0.442 14 W N 0.699 121.993 121.300 -0.010 0.000 2.425 14 W HA -0.085 4.575 4.660 -0.000 0.000 0.277 14 W C 2.062 178.581 176.519 -0.000 0.000 1.231 14 W CA 1.145 58.487 57.345 -0.004 0.000 1.248 14 W CB -0.207 29.215 29.460 -0.064 0.000 1.117 14 W HN 0.422 nan 8.180 nan 0.000 0.568 15 G N 0.439 109.314 108.800 0.126 0.000 2.402 15 G HA2 -0.271 3.690 3.960 0.000 0.000 0.216 15 G HA3 -0.271 3.690 3.960 0.000 0.000 0.216 15 G C 1.611 176.506 174.900 -0.009 0.000 1.162 15 G CA 0.681 45.811 45.100 0.050 0.000 0.777 15 G HN -0.021 nan 8.290 nan 0.000 0.539 16 K N 0.616 121.019 120.400 0.004 0.000 2.211 16 K HA 0.028 4.349 4.320 0.000 0.000 0.203 16 K C 2.585 179.169 176.600 -0.027 0.000 1.050 16 K CA 0.541 56.832 56.287 0.006 0.000 0.945 16 K CB -0.465 32.058 32.500 0.038 0.000 0.732 16 K HN 0.242 nan 8.250 nan 0.000 0.451 17 V N 0.256 120.091 119.914 -0.132 0.000 2.295 17 V HA -0.193 3.927 4.120 0.000 0.000 0.246 17 V C 1.851 177.776 176.094 -0.282 0.000 1.049 17 V CA 1.713 63.848 62.300 -0.275 0.000 1.024 17 V CB -1.123 30.261 31.823 -0.732 0.000 0.648 17 V HN 0.662 nan 8.190 nan 0.000 0.447 18 G N 0.083 108.718 108.800 -0.274 0.000 2.634 18 G HA2 -0.354 3.606 3.960 0.000 0.000 0.309 18 G HA3 -0.354 3.606 3.960 0.000 0.000 0.309 18 G C 1.094 175.822 174.900 -0.288 0.000 1.265 18 G CA 0.728 45.699 45.100 -0.215 0.000 0.998 18 G HN 1.217 nan 8.290 nan 0.000 0.551 19 A N -1.063 121.557 122.820 -0.333 0.000 2.216 19 A HA 0.206 4.526 4.320 0.000 0.000 0.214 19 A C 1.783 179.081 177.584 -0.477 0.000 1.160 19 A CA 2.100 53.917 52.037 -0.367 0.000 0.725 19 A CB -0.520 18.259 19.000 -0.369 0.000 0.784 19 A HN 0.809 nan 8.150 nan 0.000 0.472 20 H N -1.063 117.714 119.070 -0.489 0.000 2.548 20 H HA 0.330 4.887 4.556 0.000 0.000 0.265 20 H C 2.230 176.994 175.328 -0.941 0.000 0.969 20 H CA 0.402 55.977 56.048 -0.789 0.000 1.155 20 H CB 0.119 29.130 29.762 -1.252 0.000 1.394 20 H HN 0.519 nan 8.280 nan 0.000 0.570 21 A N 0.861 123.338 122.820 -0.573 0.000 1.896 21 A HA -0.257 4.063 4.320 0.000 0.000 0.220 21 A C 2.689 180.169 177.584 -0.173 0.000 1.206 21 A CA 1.999 53.788 52.037 -0.412 0.000 0.647 21 A CB -1.388 17.485 19.000 -0.212 0.000 0.828 21 A HN 0.538 nan 8.150 nan 0.000 0.455 22 G N -0.858 107.870 108.800 -0.121 0.000 2.440 22 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 22 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 22 G C 1.508 176.393 174.900 -0.025 0.000 1.154 22 G CA 1.220 46.298 45.100 -0.037 0.000 0.767 22 G HN 0.734 nan 8.290 nan 0.000 0.552 23 E N -0.459 119.695 120.200 -0.077 0.000 2.077 23 E HA -0.131 4.219 4.350 0.000 0.000 0.193 23 E C 2.072 178.748 176.600 0.126 0.000 0.989 23 E CA 0.661 57.063 56.400 0.003 0.000 0.800 23 E CB -0.327 29.363 29.700 -0.017 0.000 0.746 23 E HN 0.731 nan 8.360 nan 0.000 0.452 24 Y N -0.192 120.030 120.300 -0.129 0.000 2.242 24 Y HA -0.075 4.476 4.550 0.001 0.000 0.291 24 Y C 2.552 178.421 175.900 -0.051 0.000 1.137 24 Y CA 0.118 58.126 58.100 -0.153 0.000 1.181 24 Y CB -0.167 38.138 38.460 -0.259 0.000 0.989 24 Y HN 0.233 nan 8.280 nan 0.000 0.527 25 G N 0.355 109.242 108.800 0.145 0.000 2.446 25 G HA2 -0.299 3.662 3.960 0.000 0.000 0.217 25 G HA3 -0.299 3.662 3.960 0.000 0.000 0.217 25 G C 1.846 176.783 174.900 0.063 0.000 1.168 25 G CA 1.050 46.215 45.100 0.107 0.000 0.771 25 G HN 0.435 nan 8.290 nan 0.000 0.551 26 A N 0.565 123.424 122.820 0.066 0.000 1.930 26 A HA -0.004 4.316 4.320 0.000 0.000 0.217 26 A C 2.161 179.780 177.584 0.057 0.000 1.175 26 A CA 2.012 54.088 52.037 0.065 0.000 0.627 26 A CB -0.440 18.597 19.000 0.063 0.000 0.815 26 A HN 0.521 nan 8.150 nan 0.000 0.443 27 E N 0.052 120.295 120.200 0.071 0.000 2.077 27 E HA -0.127 4.223 4.350 0.000 0.000 0.193 27 E C 2.115 178.724 176.600 0.014 0.000 0.989 27 E CA 1.093 57.532 56.400 0.064 0.000 0.800 27 E CB -0.293 29.460 29.700 0.089 0.000 0.746 27 E HN 0.510 nan 8.360 nan 0.000 0.452 28 A N 1.156 123.979 122.820 0.005 0.000 1.908 28 A HA -0.175 4.145 4.320 0.000 0.000 0.218 28 A C 2.228 179.746 177.584 -0.110 0.000 1.181 28 A CA 1.375 53.392 52.037 -0.034 0.000 0.627 28 A CB -0.730 18.273 19.000 0.005 0.000 0.818 28 A HN 0.334 nan 8.150 nan 0.000 0.445 29 L N -0.971 120.167 121.223 -0.142 0.000 2.017 29 L HA -0.220 4.120 4.340 0.000 0.000 0.208 29 L C 2.679 179.277 176.870 -0.453 0.000 1.073 29 L CA 1.913 56.517 54.840 -0.393 0.000 0.745 29 L CB -0.529 41.410 42.059 -0.200 0.000 0.894 29 L HN 0.612 nan 8.230 nan 0.000 0.432 30 E N 0.406 120.556 120.200 -0.084 0.000 2.058 30 E HA -0.257 4.093 4.350 0.000 0.000 0.194 30 E C 2.358 178.960 176.600 0.004 0.000 0.997 30 E CA 1.268 57.710 56.400 0.070 0.000 0.801 30 E CB 0.066 29.845 29.700 0.133 0.000 0.746 30 E HN 0.322 nan 8.360 nan 0.000 0.450 31 R N -0.060 120.416 120.500 -0.040 0.000 2.091 31 R HA -0.158 4.182 4.340 0.000 0.000 0.238 31 R C 2.562 178.836 176.300 -0.043 0.000 1.136 31 R CA 1.878 57.954 56.100 -0.040 0.000 0.959 31 R CB -0.346 29.925 30.300 -0.048 0.000 0.856 31 R HN 0.358 nan 8.270 nan 0.000 0.437 32 M N -0.089 119.451 119.600 -0.099 0.000 2.086 32 M HA -0.170 4.310 4.480 0.000 0.000 0.261 32 M C 1.423 177.725 176.300 0.002 0.000 1.067 32 M CA 1.785 57.071 55.300 -0.024 0.000 1.116 32 M CB -0.036 32.429 32.600 -0.225 0.000 1.348 32 M HN 0.027 nan 8.290 nan 0.000 0.407 33 F N 0.605 120.591 119.950 0.061 0.000 2.171 33 F HA -0.163 4.365 4.527 0.000 0.000 0.300 33 F C 2.077 177.887 175.800 0.017 0.000 1.090 33 F CA 1.172 59.194 58.000 0.036 0.000 1.293 33 F CB -1.042 37.951 39.000 -0.012 0.000 1.013 33 F HN 0.163 nan 8.300 nan 0.000 0.486 34 L N -1.664 119.645 121.223 0.144 0.000 2.131 34 L HA -0.108 4.232 4.340 0.000 0.000 0.206 34 L C 2.381 179.207 176.870 -0.074 0.000 1.087 34 L CA 0.957 55.822 54.840 0.042 0.000 0.767 34 L CB -0.691 41.379 42.059 0.019 0.000 0.917 34 L HN 0.007 nan 8.230 nan 0.000 0.441 35 S N -0.784 114.796 115.700 -0.199 0.000 2.395 35 S HA 0.062 4.532 4.470 0.000 0.000 0.225 35 S C 0.483 174.596 174.600 -0.810 0.000 1.027 35 S CA 0.793 58.648 58.200 -0.574 0.000 0.965 35 S CB 0.062 62.741 63.200 -0.868 0.000 0.812 35 S HN 0.206 nan 8.310 nan 0.000 0.482 36 F N 0.699 120.697 119.950 0.080 0.000 2.550 36 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 36 F C -2.220 173.657 175.800 0.128 0.000 1.219 36 F CA -2.103 55.950 58.000 0.089 0.000 1.203 36 F CB 1.232 40.281 39.000 0.081 0.000 1.436 36 F HN -0.031 nan 8.300 nan 0.000 0.541 37 P HA -0.240 nan 4.420 nan 0.000 0.218 37 P C 1.815 179.231 177.300 0.194 0.000 1.150 37 P CA 2.077 65.280 63.100 0.171 0.000 0.841 37 P CB -0.062 31.698 31.700 0.099 0.000 0.784 38 T N -4.175 110.500 114.554 0.201 0.000 2.929 38 T HA -0.158 4.193 4.350 0.000 0.000 0.271 38 T C 1.652 176.493 174.700 0.235 0.000 1.085 38 T CA 1.813 64.016 62.100 0.171 0.000 1.125 38 T CB -1.770 67.192 68.868 0.155 0.000 0.874 38 T HN 0.244 nan 8.240 nan 0.000 0.494 39 T N 0.138 114.898 114.554 0.345 0.000 3.007 39 T HA 0.043 4.393 4.350 0.000 0.000 0.270 39 T C 1.743 176.799 174.700 0.593 0.000 1.107 39 T CA 0.589 62.986 62.100 0.494 0.000 1.118 39 T CB -0.464 68.667 68.868 0.437 0.000 0.889 39 T HN 0.452 nan 8.240 nan 0.000 0.506 40 K N 1.384 122.017 120.400 0.389 0.000 2.442 40 K HA -0.037 4.283 4.320 0.000 0.000 0.198 40 K C 2.514 179.192 176.600 0.130 0.000 1.042 40 K CA 1.419 57.812 56.287 0.176 0.000 0.958 40 K CB -0.405 32.104 32.500 0.015 0.000 0.766 40 K HN 0.683 nan 8.250 nan 0.000 0.474 41 T N -1.851 112.735 114.554 0.053 0.000 3.007 41 T HA -0.143 4.208 4.350 0.000 0.000 0.270 41 T C 1.416 175.941 174.700 -0.291 0.000 1.107 41 T CA 0.849 62.852 62.100 -0.161 0.000 1.118 41 T CB -0.272 68.407 68.868 -0.316 0.000 0.889 41 T HN 0.178 nan 8.240 nan 0.000 0.506 42 Y N 0.035 120.390 120.300 0.091 0.000 2.482 42 Y HA 0.419 4.969 4.550 0.000 0.000 0.270 42 Y C 0.395 176.053 175.900 -0.403 0.000 1.152 42 Y CA -0.906 57.109 58.100 -0.140 0.000 1.292 42 Y CB 0.153 38.496 38.460 -0.195 0.000 1.070 42 Y HN 0.249 nan 8.280 nan 0.000 0.528 43 F N 0.121 120.028 119.950 -0.070 0.000 2.688 43 F HA 0.352 4.879 4.527 0.000 0.000 0.376 43 F C -1.795 173.881 175.800 -0.207 0.000 1.428 43 F CA -2.448 55.352 58.000 -0.333 0.000 1.156 43 F CB 0.452 39.014 39.000 -0.729 0.000 1.141 43 F HN -0.131 nan 8.300 nan 0.000 0.521 44 P HA -0.179 nan 4.420 nan 0.000 0.226 44 P C 1.126 178.519 177.300 0.154 0.000 1.153 44 P CA 1.532 64.687 63.100 0.092 0.000 0.777 44 P CB -0.141 31.597 31.700 0.063 0.000 0.794 45 H N -2.437 116.691 119.070 0.096 0.000 2.539 45 H HA 0.235 4.791 4.556 0.000 0.000 0.267 45 H C 0.204 175.734 175.328 0.337 0.000 0.982 45 H CA -0.559 55.588 56.048 0.165 0.000 1.146 45 H CB -1.073 28.774 29.762 0.142 0.000 1.382 45 H HN 0.131 nan 8.280 nan 0.000 0.577 46 F N 1.427 121.190 119.950 -0.311 0.000 2.432 46 F HA 0.203 4.730 4.527 0.000 0.000 0.329 46 F C 0.455 176.166 175.800 -0.148 0.000 1.076 46 F CA -1.355 56.497 58.000 -0.247 0.000 1.018 46 F CB 1.610 40.452 39.000 -0.263 0.000 1.201 46 F HN -0.012 nan 8.300 nan 0.000 0.489 47 D N 3.314 123.700 120.400 -0.025 0.000 2.313 47 D HA 0.198 4.838 4.640 0.000 0.000 0.239 47 D C 0.079 176.360 176.300 -0.032 0.000 1.142 47 D CA 0.032 54.009 54.000 -0.038 0.000 0.847 47 D CB 1.035 41.794 40.800 -0.070 0.000 1.082 47 D HN 0.467 nan 8.370 nan 0.000 0.480 48 L N 2.344 123.540 121.223 -0.045 0.000 2.700 48 L HA 0.154 4.495 4.340 0.000 0.000 0.234 48 L C 0.888 177.758 176.870 0.001 0.000 1.156 48 L CA -0.278 54.514 54.840 -0.080 0.000 0.946 48 L CB 0.005 41.902 42.059 -0.269 0.000 1.216 48 L HN 0.180 nan 8.230 nan 0.000 0.493 49 S N -0.925 114.781 115.700 0.010 0.000 2.576 49 S HA -0.020 4.450 4.470 0.000 0.000 0.272 49 S C 0.128 174.774 174.600 0.076 0.000 1.352 49 S CA -0.245 57.982 58.200 0.046 0.000 1.021 49 S CB 0.313 63.530 63.200 0.029 0.000 0.887 49 S HN 0.296 nan 8.310 nan 0.000 0.542 50 H N 0.149 119.236 119.070 0.029 0.000 2.897 50 H HA 0.354 4.910 4.556 0.000 0.000 0.347 50 H C 1.422 176.767 175.328 0.028 0.000 1.068 50 H CA 1.441 57.511 56.048 0.035 0.000 1.426 50 H CB -0.153 29.623 29.762 0.025 0.000 1.410 50 H HN 0.774 nan 8.280 nan 0.000 0.597 51 G N 2.855 111.313 108.800 -0.570 0.000 2.212 51 G HA2 -0.353 3.607 3.960 0.000 0.000 0.266 51 G HA3 -0.353 3.607 3.960 0.000 0.000 0.266 51 G C 0.586 175.396 174.900 -0.149 0.000 0.978 51 G CA 0.595 45.479 45.100 -0.360 0.000 0.632 51 G HN 0.961 nan 8.290 nan 0.000 0.537 52 S N 0.659 116.303 115.700 -0.093 0.000 2.702 52 S HA 0.382 4.852 4.470 0.000 0.000 0.314 52 S C 1.912 176.469 174.600 -0.070 0.000 1.244 52 S CA 0.790 58.950 58.200 -0.067 0.000 1.058 52 S CB 0.710 63.880 63.200 -0.050 0.000 0.783 52 S HN 1.743 nan 8.310 nan 0.000 0.503 53 A N 4.691 127.461 122.820 -0.082 0.000 1.972 53 A HA -0.104 4.216 4.320 0.000 0.000 0.219 53 A C 2.150 179.671 177.584 -0.105 0.000 1.169 53 A CA 1.615 53.607 52.037 -0.075 0.000 0.635 53 A CB -0.559 18.400 19.000 -0.069 0.000 0.810 53 A HN 0.948 nan 8.150 nan 0.000 0.446 54 Q N -0.704 118.969 119.800 -0.211 0.000 2.079 54 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 54 Q C 2.083 177.973 176.000 -0.184 0.000 0.974 54 Q CA 1.633 57.172 55.803 -0.439 0.000 0.840 54 Q CB -0.229 27.930 28.738 -0.966 0.000 0.898 54 Q HN 0.491 nan 8.270 nan 0.000 0.430 55 V N 0.930 120.846 119.914 0.003 0.000 2.453 55 V HA -0.233 3.887 4.120 0.000 0.000 0.247 55 V C 1.937 178.141 176.094 0.183 0.000 1.048 55 V CA 1.616 64.063 62.300 0.244 0.000 1.049 55 V CB -0.322 31.635 31.823 0.224 0.000 0.672 55 V HN 0.273 nan 8.190 nan 0.000 0.457 56 K N 0.269 120.714 120.400 0.075 0.000 2.057 56 K HA -0.104 4.216 4.320 0.000 0.000 0.207 56 K C 2.257 178.906 176.600 0.082 0.000 1.049 56 K CA 1.502 57.822 56.287 0.056 0.000 0.931 56 K CB -0.645 31.860 32.500 0.010 0.000 0.714 56 K HN 0.542 nan 8.250 nan 0.000 0.440 57 G N 0.302 109.153 108.800 0.086 0.000 2.418 57 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 57 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 57 G C 1.345 176.371 174.900 0.210 0.000 1.158 57 G CA 1.236 46.404 45.100 0.113 0.000 0.771 57 G HN 0.353 nan 8.290 nan 0.000 0.545 58 H N 0.856 120.056 119.070 0.216 0.000 2.389 58 H HA 0.037 4.593 4.556 0.000 0.000 0.299 58 H C 2.637 178.103 175.328 0.230 0.000 1.081 58 H CA 1.755 57.991 56.048 0.313 0.000 1.345 58 H CB -0.620 29.469 29.762 0.545 0.000 1.393 58 H HN 0.211 nan 8.280 nan 0.000 0.520 59 G N 0.791 109.642 108.800 0.084 0.000 2.442 59 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 59 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 59 G C 1.805 176.712 174.900 0.012 0.000 1.141 59 G CA 0.734 45.832 45.100 -0.003 0.000 0.763 59 G HN 0.247 nan 8.290 nan 0.000 0.554 60 K N 0.984 121.412 120.400 0.046 0.000 2.057 60 K HA -0.016 4.305 4.320 0.000 0.000 0.207 60 K C 2.462 179.101 176.600 0.065 0.000 1.049 60 K CA 1.145 57.464 56.287 0.053 0.000 0.931 60 K CB -0.313 32.221 32.500 0.055 0.000 0.714 60 K HN 0.321 nan 8.250 nan 0.000 0.440 61 K N -0.092 120.347 120.400 0.065 0.000 2.103 61 K HA -0.039 4.281 4.320 0.000 0.000 0.204 61 K C 2.085 178.721 176.600 0.060 0.000 1.052 61 K CA 0.998 57.336 56.287 0.085 0.000 0.945 61 K CB -0.086 32.501 32.500 0.145 0.000 0.722 61 K HN -0.109 nan 8.250 nan 0.000 0.443 62 V N 1.666 121.563 119.914 -0.028 0.000 2.295 62 V HA -0.269 3.851 4.120 0.000 0.000 0.246 62 V C 2.397 178.549 176.094 0.097 0.000 1.049 62 V CA 2.115 64.412 62.300 -0.005 0.000 1.024 62 V CB -0.659 31.101 31.823 -0.104 0.000 0.648 62 V HN 0.358 nan 8.190 nan 0.000 0.447 63 A N -0.133 122.774 122.820 0.145 0.000 1.877 63 A HA -0.246 4.075 4.320 0.000 0.000 0.216 63 A C 1.988 179.751 177.584 0.298 0.000 1.186 63 A CA 1.992 54.211 52.037 0.303 0.000 0.620 63 A CB -0.669 18.475 19.000 0.240 0.000 0.822 63 A HN 0.534 nan 8.150 nan 0.000 0.443 64 D N 0.146 120.656 120.400 0.184 0.000 2.149 64 D HA -0.069 4.571 4.640 0.000 0.000 0.198 64 D C 2.155 178.533 176.300 0.131 0.000 0.990 64 D CA 1.490 55.585 54.000 0.158 0.000 0.839 64 D CB -0.394 40.473 40.800 0.112 0.000 0.948 64 D HN 0.442 nan 8.370 nan 0.000 0.460 65 A N 0.347 123.230 122.820 0.106 0.000 1.930 65 A HA -0.078 4.242 4.320 0.000 0.000 0.217 65 A C 2.349 179.952 177.584 0.032 0.000 1.175 65 A CA 0.762 52.842 52.037 0.071 0.000 0.627 65 A CB -0.611 18.429 19.000 0.067 0.000 0.815 65 A HN 0.201 nan 8.150 nan 0.000 0.443 66 L N -0.962 120.263 121.223 0.003 0.000 2.109 66 L HA -0.115 4.225 4.340 0.000 0.000 0.207 66 L C 2.746 179.454 176.870 -0.270 0.000 1.086 66 L CA 1.569 56.313 54.840 -0.159 0.000 0.760 66 L CB -0.828 41.021 42.059 -0.350 0.000 0.910 66 L HN 0.303 nan 8.230 nan 0.000 0.437 67 T N -0.494 114.024 114.554 -0.059 0.000 2.684 67 T HA -0.213 4.137 4.350 0.000 0.000 0.267 67 T C 1.701 176.425 174.700 0.040 0.000 1.036 67 T CA 1.903 64.042 62.100 0.065 0.000 1.148 67 T CB -0.343 68.733 68.868 0.347 0.000 0.863 67 T HN 0.288 nan 8.240 nan 0.000 0.436 68 N N 1.237 119.992 118.700 0.090 0.000 2.166 68 N HA -0.038 4.702 4.740 0.000 0.000 0.186 68 N C 1.856 177.487 175.510 0.202 0.000 1.019 68 N CA 1.395 54.542 53.050 0.162 0.000 0.856 68 N CB -0.388 38.183 38.487 0.140 0.000 0.993 68 N HN 0.362 nan 8.380 nan 0.000 0.426 69 A N -0.092 122.790 122.820 0.103 0.000 1.873 69 A HA -0.054 4.266 4.320 0.000 0.000 0.215 69 A C 2.408 180.081 177.584 0.149 0.000 1.186 69 A CA 1.532 53.651 52.037 0.137 0.000 0.616 69 A CB -0.928 18.134 19.000 0.102 0.000 0.823 69 A HN 0.171 nan 8.150 nan 0.000 0.442 70 V N -0.023 119.893 119.914 0.003 0.000 2.332 70 V HA -0.276 3.844 4.120 0.000 0.000 0.248 70 V C 2.995 179.043 176.094 -0.076 0.000 1.055 70 V CA 1.961 64.168 62.300 -0.156 0.000 1.038 70 V CB -1.149 30.462 31.823 -0.353 0.000 0.651 70 V HN 0.612 nan 8.190 nan 0.000 0.450 71 A N -1.693 121.094 122.820 -0.056 0.000 2.125 71 A HA -0.168 4.152 4.320 0.000 0.000 0.219 71 A C 1.586 178.957 177.584 -0.356 0.000 1.156 71 A CA 1.272 53.207 52.037 -0.170 0.000 0.671 71 A CB -0.460 18.438 19.000 -0.170 0.000 0.794 71 A HN 0.737 nan 8.150 nan 0.000 0.459 72 H N -1.645 117.430 119.070 0.009 0.000 2.549 72 H HA 0.183 4.739 4.556 0.000 0.000 0.253 72 H C 1.297 176.640 175.328 0.025 0.000 1.170 72 H CA 0.141 56.198 56.048 0.015 0.000 0.943 72 H CB 0.288 30.059 29.762 0.015 0.000 1.849 72 H HN 0.216 nan 8.280 nan 0.000 0.603 73 V N 0.825 120.790 119.914 0.084 0.000 2.453 73 V HA -0.234 3.886 4.120 0.000 0.000 0.252 73 V C 1.382 177.522 176.094 0.076 0.000 1.068 73 V CA 2.118 64.475 62.300 0.095 0.000 1.070 73 V CB 0.083 31.928 31.823 0.037 0.000 0.664 73 V HN 0.407 nan 8.190 nan 0.000 0.461 74 D N -0.793 119.641 120.400 0.056 0.000 2.323 74 D HA 0.006 4.646 4.640 0.000 0.000 0.209 74 D C 0.794 177.126 176.300 0.053 0.000 0.973 74 D CA 0.779 54.805 54.000 0.044 0.000 0.874 74 D CB 0.129 40.946 40.800 0.028 0.000 0.930 74 D HN 0.457 nan 8.370 nan 0.000 0.521 75 D N -0.122 120.328 120.400 0.083 0.000 2.938 75 D HA 0.156 4.796 4.640 0.000 0.000 0.369 75 D C 1.109 177.448 176.300 0.066 0.000 1.301 75 D CA -0.177 53.867 54.000 0.072 0.000 0.805 75 D CB 0.114 40.971 40.800 0.096 0.000 1.161 75 D HN -0.087 nan 8.370 nan 0.000 0.474 76 M N 0.225 119.857 119.600 0.054 0.000 2.099 76 M HA 0.011 4.491 4.480 0.000 0.000 0.262 76 M C -1.005 175.282 176.300 -0.022 0.000 1.067 76 M CA 1.685 57.003 55.300 0.030 0.000 1.124 76 M CB -0.410 32.205 32.600 0.025 0.000 1.353 76 M HN 0.004 nan 8.290 nan 0.000 0.410 77 P HA -0.172 nan 4.420 nan 0.000 0.216 77 P C 0.708 177.983 177.300 -0.041 0.000 1.153 77 P CA 1.470 64.545 63.100 -0.042 0.000 0.858 77 P CB -0.218 31.462 31.700 -0.034 0.000 0.789 78 N N -0.563 118.113 118.700 -0.040 0.000 2.171 78 N HA -0.108 4.632 4.740 0.000 0.000 0.184 78 N C 1.644 177.100 175.510 -0.091 0.000 1.021 78 N CA 1.377 54.396 53.050 -0.052 0.000 0.854 78 N CB -0.873 37.586 38.487 -0.045 0.000 0.994 78 N HN -0.076 nan 8.380 nan 0.000 0.426 79 A N 0.228 122.961 122.820 -0.145 0.000 1.978 79 A HA -0.054 4.266 4.320 0.000 0.000 0.220 79 A C 1.850 179.369 177.584 -0.109 0.000 1.170 79 A CA 1.111 53.011 52.037 -0.228 0.000 0.636 79 A CB -0.620 18.189 19.000 -0.318 0.000 0.810 79 A HN 0.393 nan 8.150 nan 0.000 0.448 80 L N -0.833 120.349 121.223 -0.068 0.000 2.653 80 L HA 0.108 4.449 4.340 0.000 0.000 0.231 80 L C 2.247 179.106 176.870 -0.017 0.000 1.153 80 L CA 0.385 55.201 54.840 -0.040 0.000 0.933 80 L CB 0.021 42.043 42.059 -0.062 0.000 1.175 80 L HN 0.395 nan 8.230 nan 0.000 0.473 81 S N 0.957 116.645 115.700 -0.019 0.000 2.359 81 S HA -0.251 4.219 4.470 0.000 0.000 0.224 81 S C 2.217 176.838 174.600 0.034 0.000 1.035 81 S CA 1.793 59.995 58.200 0.003 0.000 1.018 81 S CB 0.088 63.286 63.200 -0.004 0.000 0.876 81 S HN 0.530 nan 8.310 nan 0.000 0.448 82 A N 1.119 123.960 122.820 0.034 0.000 1.902 82 A HA 0.072 4.393 4.320 0.000 0.000 0.217 82 A C 2.220 179.863 177.584 0.098 0.000 1.181 82 A CA 1.298 53.370 52.037 0.058 0.000 0.623 82 A CB -0.730 18.297 19.000 0.046 0.000 0.818 82 A HN 0.572 nan 8.150 nan 0.000 0.443 83 L N -0.359 120.930 121.223 0.110 0.000 2.141 83 L HA -0.142 4.198 4.340 0.000 0.000 0.209 83 L C 2.780 179.807 176.870 0.262 0.000 1.094 83 L CA 1.316 56.281 54.840 0.209 0.000 0.763 83 L CB -0.352 41.805 42.059 0.163 0.000 0.908 83 L HN 0.351 nan 8.230 nan 0.000 0.437 84 S N -0.376 115.400 115.700 0.126 0.000 2.368 84 S HA -0.175 4.295 4.470 0.000 0.000 0.224 84 S C 1.480 176.169 174.600 0.149 0.000 1.029 84 S CA 1.237 59.502 58.200 0.107 0.000 0.988 84 S CB -0.229 62.993 63.200 0.037 0.000 0.838 84 S HN 0.428 nan 8.310 nan 0.000 0.462 85 D N 1.298 121.784 120.400 0.144 0.000 2.092 85 D HA -0.076 4.564 4.640 0.000 0.000 0.193 85 D C 1.924 178.324 176.300 0.167 0.000 0.994 85 D CA 0.686 54.804 54.000 0.198 0.000 0.828 85 D CB -0.517 40.376 40.800 0.156 0.000 0.963 85 D HN 0.180 nan 8.370 nan 0.000 0.450 86 L N 0.349 121.651 121.223 0.131 0.000 2.017 86 L HA -0.185 4.155 4.340 0.000 0.000 0.208 86 L C 2.042 178.893 176.870 -0.032 0.000 1.073 86 L CA 1.956 56.825 54.840 0.048 0.000 0.745 86 L CB -0.596 41.483 42.059 0.034 0.000 0.894 86 L HN 0.080 nan 8.230 nan 0.000 0.432 87 H N -1.029 118.083 119.070 0.070 0.000 2.395 87 H HA 0.085 4.642 4.556 0.000 0.000 0.299 87 H C 2.113 177.375 175.328 -0.109 0.000 1.070 87 H CA 1.262 57.376 56.048 0.110 0.000 1.356 87 H CB -0.313 29.648 29.762 0.332 0.000 1.401 87 H HN 0.482 nan 8.280 nan 0.000 0.524 88 A N -0.061 122.682 122.820 -0.128 0.000 1.929 88 A HA -0.123 4.197 4.320 0.000 0.000 0.216 88 A C 1.228 178.295 177.584 -0.862 0.000 1.176 88 A CA 1.565 53.140 52.037 -0.771 0.000 0.628 88 A CB -0.269 18.333 19.000 -0.662 0.000 0.816 88 A HN 0.541 nan 8.150 nan 0.000 0.444 89 H N -2.858 116.124 119.070 -0.146 0.000 2.827 89 H HA 0.272 4.828 4.556 0.000 0.000 0.269 89 H C 1.569 176.835 175.328 -0.104 0.000 1.031 89 H CA 0.892 56.868 56.048 -0.120 0.000 1.202 89 H CB 0.662 30.382 29.762 -0.070 0.000 1.511 89 H HN 0.481 nan 8.280 nan 0.000 0.517 90 K N 0.620 120.995 120.400 -0.042 0.000 2.448 90 K HA 0.201 4.521 4.320 0.000 0.000 0.220 90 K C 1.336 177.874 176.600 -0.104 0.000 1.259 90 K CA 0.174 56.424 56.287 -0.061 0.000 0.810 90 K CB -0.216 32.249 32.500 -0.058 0.000 1.540 90 K HN 0.044 nan 8.250 nan 0.000 0.434 91 L N 1.255 122.388 121.223 -0.150 0.000 2.046 91 L HA 0.011 4.351 4.340 0.000 0.000 0.208 91 L C 0.371 177.192 176.870 -0.082 0.000 1.077 91 L CA 1.184 55.926 54.840 -0.162 0.000 0.747 91 L CB -0.522 41.356 42.059 -0.302 0.000 0.896 91 L HN 0.321 nan 8.230 nan 0.000 0.432 92 R N -0.263 120.166 120.500 -0.119 0.000 3.251 92 R HA -0.142 4.198 4.340 0.000 0.000 0.249 92 R C -0.699 175.643 176.300 0.070 0.000 0.949 92 R CA -0.183 55.838 56.100 -0.131 0.000 0.645 92 R CB -1.965 28.263 30.300 -0.119 0.000 1.065 92 R HN 0.096 nan 8.270 nan 0.000 0.452 93 V N 1.328 121.298 119.914 0.093 0.000 2.508 93 V HA 0.286 4.406 4.120 0.000 0.000 0.281 93 V C 1.320 177.567 176.094 0.254 0.000 1.041 93 V CA 0.177 62.378 62.300 -0.164 0.000 1.016 93 V CB 1.332 32.926 31.823 -0.381 0.000 0.984 93 V HN 0.509 nan 8.190 nan 0.000 0.478 94 A N 7.324 130.286 122.820 0.236 0.000 2.540 94 A HA 0.265 4.585 4.320 0.000 0.000 0.239 94 A C -0.957 176.788 177.584 0.269 0.000 1.061 94 A CA -0.662 51.551 52.037 0.294 0.000 0.758 94 A CB -0.228 18.927 19.000 0.259 0.000 0.991 94 A HN 0.758 nan 8.150 nan 0.000 0.502 95 P HA -0.192 nan 4.420 nan 0.000 0.217 95 P C 1.549 178.967 177.300 0.197 0.000 1.151 95 P CA 1.280 64.474 63.100 0.156 0.000 0.849 95 P CB 0.059 31.722 31.700 -0.061 0.000 0.787 96 V N 0.114 120.091 119.914 0.106 0.000 2.469 96 V HA -0.255 3.865 4.120 0.000 0.000 0.251 96 V C 1.835 177.937 176.094 0.014 0.000 1.064 96 V CA 1.958 64.287 62.300 0.048 0.000 1.066 96 V CB -1.061 30.781 31.823 0.031 0.000 0.667 96 V HN 0.155 nan 8.190 nan 0.000 0.461 97 N N -0.293 118.407 118.700 0.000 0.000 2.309 97 N HA -0.136 4.604 4.740 0.000 0.000 0.182 97 N C 1.654 177.030 175.510 -0.223 0.000 1.018 97 N CA 1.652 54.625 53.050 -0.129 0.000 0.876 97 N CB -0.356 38.014 38.487 -0.195 0.000 0.972 97 N HN 0.561 nan 8.380 nan 0.000 0.434 98 F N 1.824 121.714 119.950 -0.099 0.000 2.216 98 F HA -0.056 4.471 4.527 0.000 0.000 0.300 98 F C 2.292 178.032 175.800 -0.100 0.000 1.085 98 F CA 0.937 58.871 58.000 -0.110 0.000 1.326 98 F CB -0.058 38.849 39.000 -0.155 0.000 1.027 98 F HN -0.053 nan 8.300 nan 0.000 0.497 99 K N 0.259 120.683 120.400 0.041 0.000 2.097 99 K HA -0.081 4.240 4.320 0.000 0.000 0.205 99 K C 1.952 178.502 176.600 -0.084 0.000 1.050 99 K CA 1.048 57.324 56.287 -0.019 0.000 0.938 99 K CB -0.287 32.182 32.500 -0.051 0.000 0.718 99 K HN 0.288 nan 8.250 nan 0.000 0.442 100 L N 0.497 121.600 121.223 -0.200 0.000 2.027 100 L HA -0.163 4.177 4.340 0.000 0.000 0.206 100 L C 2.393 179.206 176.870 -0.096 0.000 1.074 100 L CA 0.607 55.221 54.840 -0.376 0.000 0.745 100 L CB -0.464 41.266 42.059 -0.547 0.000 0.898 100 L HN 0.153 nan 8.230 nan 0.000 0.433 101 L N -0.597 120.581 121.223 -0.075 0.000 2.093 101 L HA -0.118 4.222 4.340 0.000 0.000 0.208 101 L C 2.568 179.450 176.870 0.021 0.000 1.085 101 L CA 1.629 56.448 54.840 -0.034 0.000 0.755 101 L CB -0.465 41.544 42.059 -0.083 0.000 0.904 101 L HN 0.067 nan 8.230 nan 0.000 0.435 102 S N -1.110 114.614 115.700 0.040 0.000 2.359 102 S HA -0.287 4.183 4.470 0.000 0.000 0.224 102 S C 1.951 176.617 174.600 0.110 0.000 1.035 102 S CA 1.526 59.770 58.200 0.075 0.000 1.018 102 S CB -0.667 62.575 63.200 0.069 0.000 0.876 102 S HN 0.779 nan 8.310 nan 0.000 0.448 103 H N 0.659 119.752 119.070 0.038 0.000 2.352 103 H HA -0.087 4.469 4.556 0.000 0.000 0.299 103 H C 2.059 177.438 175.328 0.085 0.000 1.097 103 H CA 1.836 57.928 56.048 0.073 0.000 1.311 103 H CB -0.774 29.024 29.762 0.061 0.000 1.377 103 H HN 0.381 nan 8.280 nan 0.000 0.504 104 C N 0.017 119.295 119.300 -0.038 0.000 2.432 104 C HA 0.005 4.465 4.460 0.000 0.000 0.280 104 C C 2.937 177.871 174.990 -0.093 0.000 1.353 104 C CA 0.586 59.542 59.018 -0.103 0.000 1.766 104 C CB -1.109 26.645 27.740 0.024 0.000 1.924 104 C HN 0.550 nan 8.230 nan 0.000 0.509 105 L N 0.036 121.250 121.223 -0.014 0.000 2.056 105 L HA -0.127 4.213 4.340 0.000 0.000 0.207 105 L C 2.602 179.481 176.870 0.015 0.000 1.078 105 L CA 1.302 56.172 54.840 0.050 0.000 0.749 105 L CB -0.503 41.641 42.059 0.141 0.000 0.901 105 L HN 0.352 nan 8.230 nan 0.000 0.433 106 L N -0.956 120.269 121.223 0.004 0.000 2.012 106 L HA -0.235 4.106 4.340 0.000 0.000 0.210 106 L C 2.548 179.256 176.870 -0.270 0.000 1.073 106 L CA 1.136 55.967 54.840 -0.015 0.000 0.748 106 L CB -0.536 41.568 42.059 0.074 0.000 0.891 106 L HN 0.094 nan 8.230 nan 0.000 0.431 107 V N -0.488 119.236 119.914 -0.316 0.000 2.332 107 V HA -0.300 3.820 4.120 0.000 0.000 0.248 107 V C 2.536 178.428 176.094 -0.337 0.000 1.055 107 V CA 2.350 64.433 62.300 -0.361 0.000 1.038 107 V CB -0.768 30.846 31.823 -0.350 0.000 0.651 107 V HN 0.507 nan 8.190 nan 0.000 0.450 108 T N 0.173 114.580 114.554 -0.245 0.000 2.777 108 T HA -0.118 4.233 4.350 0.000 0.000 0.266 108 T C 1.857 176.383 174.700 -0.290 0.000 1.040 108 T CA 1.236 63.208 62.100 -0.213 0.000 1.141 108 T CB -0.272 68.519 68.868 -0.130 0.000 0.868 108 T HN 0.158 nan 8.240 nan 0.000 0.444 109 L N 1.311 122.367 121.223 -0.278 0.000 2.017 109 L HA 0.080 4.420 4.340 0.000 0.000 0.208 109 L C 2.837 179.408 176.870 -0.498 0.000 1.073 109 L CA 1.537 56.214 54.840 -0.271 0.000 0.745 109 L CB -1.467 40.562 42.059 -0.050 0.000 0.894 109 L HN 0.239 nan 8.230 nan 0.000 0.432 110 A N -0.638 121.621 122.820 -0.936 0.000 1.908 110 A HA -0.176 4.144 4.320 0.000 0.000 0.218 110 A C 2.379 179.627 177.584 -0.560 0.000 1.181 110 A CA 1.840 53.148 52.037 -1.214 0.000 0.627 110 A CB -0.888 17.278 19.000 -1.389 0.000 0.818 110 A HN 0.390 nan 8.150 nan 0.000 0.445 111 A N -2.313 120.223 122.820 -0.475 0.000 2.168 111 A HA -0.062 4.258 4.320 0.000 0.000 0.215 111 A C 1.770 179.025 177.584 -0.548 0.000 1.152 111 A CA 1.283 53.051 52.037 -0.449 0.000 0.716 111 A CB -0.555 18.167 19.000 -0.463 0.000 0.794 111 A HN 0.688 nan 8.150 nan 0.000 0.465 112 H N -1.823 117.012 119.070 -0.392 0.000 3.046 112 H HA 0.322 4.878 4.556 0.000 0.000 0.262 112 H C -0.248 174.960 175.328 -0.199 0.000 1.044 112 H CA 0.103 55.940 56.048 -0.352 0.000 1.209 112 H CB 0.535 29.896 29.762 -0.668 0.000 1.507 112 H HN 0.293 nan 8.280 nan 0.000 0.507 113 L N 3.664 124.841 121.223 -0.077 0.000 2.709 113 L HA 0.201 4.541 4.340 0.000 0.000 0.236 113 L C -1.521 175.364 176.870 0.025 0.000 1.266 113 L CA -1.320 53.524 54.840 0.007 0.000 0.987 113 L CB 1.316 43.416 42.059 0.068 0.000 1.306 113 L HN -0.048 nan 8.230 nan 0.000 0.467 114 P HA -0.216 nan 4.420 nan 0.000 0.215 114 P C 1.364 178.699 177.300 0.060 0.000 1.153 114 P CA 1.499 64.609 63.100 0.017 0.000 0.853 114 P CB 0.576 32.270 31.700 -0.010 0.000 0.788 115 A N 1.304 124.156 122.820 0.053 0.000 1.854 115 A HA -0.139 4.181 4.320 0.000 0.000 0.214 115 A C 2.146 179.777 177.584 0.079 0.000 1.192 115 A CA 1.556 53.627 52.037 0.057 0.000 0.611 115 A CB -0.973 18.052 19.000 0.041 0.000 0.832 115 A HN 0.228 nan 8.150 nan 0.000 0.442 116 E N -0.781 119.477 120.200 0.097 0.000 2.358 116 E HA -0.069 4.281 4.350 0.000 0.000 0.195 116 E C 0.390 177.090 176.600 0.167 0.000 1.010 116 E CA 0.143 56.610 56.400 0.112 0.000 0.856 116 E CB -0.511 29.252 29.700 0.105 0.000 0.795 116 E HN 0.492 nan 8.360 nan 0.000 0.504 117 F N 4.395 124.358 119.950 0.022 0.000 2.668 117 F HA 0.060 4.587 4.527 0.000 0.000 0.365 117 F C 0.491 176.322 175.800 0.051 0.000 1.165 117 F CA -0.384 57.633 58.000 0.029 0.000 1.344 117 F CB -0.576 38.418 39.000 -0.009 0.000 1.658 117 F HN -0.182 nan 8.300 nan 0.000 0.620 118 T N 0.130 114.666 114.554 -0.031 0.000 2.766 118 T HA 0.187 4.537 4.350 0.000 0.000 0.295 118 T C -1.489 173.119 174.700 -0.153 0.000 1.024 118 T CA -1.391 60.679 62.100 -0.050 0.000 1.018 118 T CB 0.951 69.805 68.868 -0.024 0.000 1.002 118 T HN 0.070 nan 8.240 nan 0.000 0.532 119 P HA -0.038 nan 4.420 nan 0.000 0.215 119 P C 1.710 178.928 177.300 -0.137 0.000 1.153 119 P CA 1.604 64.638 63.100 -0.110 0.000 0.853 119 P CB -0.372 31.289 31.700 -0.066 0.000 0.788 120 A N -0.769 121.994 122.820 -0.094 0.000 1.902 120 A HA -0.150 4.170 4.320 0.000 0.000 0.217 120 A C 2.338 179.876 177.584 -0.076 0.000 1.181 120 A CA 1.751 53.744 52.037 -0.074 0.000 0.623 120 A CB -1.647 17.326 19.000 -0.045 0.000 0.818 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.518 119.339 119.914 -0.095 0.000 2.427 121 V HA -0.270 3.850 4.120 0.000 0.000 0.248 121 V C 2.394 178.416 176.094 -0.119 0.000 1.051 121 V CA 2.178 64.431 62.300 -0.078 0.000 1.048 121 V CB -1.017 30.776 31.823 -0.049 0.000 0.666 121 V HN 0.867 nan 8.190 nan 0.000 0.456 122 H N 0.337 119.104 119.070 -0.505 0.000 2.319 122 H HA -0.207 4.349 4.556 0.001 0.000 0.299 122 H C 2.253 177.471 175.328 -0.184 0.000 1.092 122 H CA 1.558 57.232 56.048 -0.624 0.000 1.302 122 H CB 0.079 29.314 29.762 -0.879 0.000 1.373 122 H HN 0.413 nan 8.280 nan 0.000 0.497 123 A N 0.163 122.936 122.820 -0.078 0.000 1.877 123 A HA -0.177 4.144 4.320 0.000 0.000 0.216 123 A C 2.611 180.211 177.584 0.026 0.000 1.186 123 A CA 1.830 53.827 52.037 -0.067 0.000 0.620 123 A CB -0.826 18.114 19.000 -0.101 0.000 0.822 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 S N -0.238 115.479 115.700 0.028 0.000 2.368 124 S HA -0.075 4.396 4.470 0.000 0.000 0.225 124 S C 1.828 176.509 174.600 0.135 0.000 1.030 124 S CA 1.409 59.646 58.200 0.061 0.000 0.999 124 S CB -0.436 62.783 63.200 0.032 0.000 0.844 124 S HN 0.497 nan 8.310 nan 0.000 0.459 125 L N 1.054 122.374 121.223 0.162 0.000 2.083 125 L HA -0.147 4.193 4.340 0.000 0.000 0.209 125 L C 2.355 179.399 176.870 0.291 0.000 1.083 125 L CA 1.355 56.354 54.840 0.265 0.000 0.752 125 L CB -0.505 41.734 42.059 0.300 0.000 0.899 125 L HN 0.261 nan 8.230 nan 0.000 0.433 126 D N 0.124 120.670 120.400 0.243 0.000 2.144 126 D HA -0.180 4.460 4.640 0.000 0.000 0.199 126 D C 2.161 178.540 176.300 0.132 0.000 0.984 126 D CA 1.294 55.416 54.000 0.204 0.000 0.834 126 D CB 0.188 41.110 40.800 0.203 0.000 0.955 126 D HN 0.106 nan 8.370 nan 0.000 0.465 127 K N -0.844 119.628 120.400 0.121 0.000 2.057 127 K HA -0.107 4.213 4.320 0.000 0.000 0.206 127 K C 2.037 178.691 176.600 0.090 0.000 1.050 127 K CA 0.849 57.185 56.287 0.080 0.000 0.935 127 K CB -0.320 32.222 32.500 0.070 0.000 0.715 127 K HN 0.193 nan 8.250 nan 0.000 0.439 128 F N 1.987 121.941 119.950 0.006 0.000 2.102 128 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 128 F C 1.702 177.485 175.800 -0.029 0.000 1.105 128 F CA 1.372 59.361 58.000 -0.017 0.000 1.239 128 F CB -0.298 38.691 39.000 -0.017 0.000 0.991 128 F HN -0.124 nan 8.300 nan 0.000 0.474 129 L N -0.021 121.102 121.223 -0.167 0.000 2.141 129 L HA -0.151 4.189 4.340 0.000 0.000 0.209 129 L C 2.774 179.521 176.870 -0.205 0.000 1.094 129 L CA 1.009 55.695 54.840 -0.257 0.000 0.763 129 L CB -1.201 40.858 42.059 -0.001 0.000 0.908 129 L HN 0.288 nan 8.230 nan 0.000 0.437 130 A N 0.258 123.009 122.820 -0.115 0.000 1.898 130 A HA -0.191 4.129 4.320 0.000 0.000 0.216 130 A C 2.550 180.034 177.584 -0.167 0.000 1.181 130 A CA 1.843 53.818 52.037 -0.104 0.000 0.620 130 A CB -0.612 18.358 19.000 -0.050 0.000 0.819 130 A HN 0.502 nan 8.150 nan 0.000 0.442 131 S N -0.379 115.209 115.700 -0.187 0.000 2.383 131 S HA -0.107 4.363 4.470 0.000 0.000 0.227 131 S C 1.755 176.189 174.600 -0.277 0.000 1.026 131 S CA 1.307 59.390 58.200 -0.195 0.000 0.981 131 S CB -0.923 62.196 63.200 -0.135 0.000 0.818 131 S HN 0.218 nan 8.310 nan 0.000 0.472 132 V N 2.288 121.952 119.914 -0.415 0.000 2.287 132 V HA -0.177 3.944 4.120 0.000 0.000 0.248 132 V C 2.922 178.816 176.094 -0.333 0.000 1.053 132 V CA 2.208 64.261 62.300 -0.412 0.000 1.027 132 V CB -1.202 30.285 31.823 -0.559 0.000 0.646 132 V HN 0.568 nan 8.190 nan 0.000 0.447 133 S N -0.367 115.151 115.700 -0.303 0.000 2.359 133 S HA -0.238 4.232 4.470 0.000 0.000 0.224 133 S C 2.075 176.371 174.600 -0.507 0.000 1.035 133 S CA 2.074 60.047 58.200 -0.378 0.000 1.018 133 S CB -0.546 62.537 63.200 -0.195 0.000 0.876 133 S HN 0.689 nan 8.310 nan 0.000 0.448 134 T N 2.142 116.489 114.554 -0.346 0.000 2.684 134 T HA -0.091 4.259 4.350 0.000 0.000 0.267 134 T C 1.927 176.438 174.700 -0.315 0.000 1.036 134 T CA 1.358 63.271 62.100 -0.311 0.000 1.148 134 T CB -0.507 68.237 68.868 -0.207 0.000 0.863 134 T HN 0.175 nan 8.240 nan 0.000 0.436 135 V N 1.454 121.203 119.914 -0.274 0.000 2.295 135 V HA -0.112 4.008 4.120 0.000 0.000 0.246 135 V C 2.445 178.382 176.094 -0.262 0.000 1.049 135 V CA 1.494 63.660 62.300 -0.222 0.000 1.024 135 V CB -0.619 31.095 31.823 -0.181 0.000 0.648 135 V HN 0.465 nan 8.190 nan 0.000 0.447 136 L N 0.552 121.551 121.223 -0.374 0.000 2.353 136 L HA -0.108 4.232 4.340 0.000 0.000 0.220 136 L C 2.201 178.777 176.870 -0.490 0.000 1.133 136 L CA 1.809 56.402 54.840 -0.410 0.000 0.798 136 L CB -0.718 41.009 42.059 -0.553 0.000 0.922 136 L HN 0.601 nan 8.230 nan 0.000 0.445 137 T N -5.711 108.422 114.554 -0.702 0.000 3.054 137 T HA 0.034 4.384 4.350 0.000 0.000 0.255 137 T C 1.738 176.166 174.700 -0.454 0.000 1.035 137 T CA 0.375 61.889 62.100 -0.976 0.000 0.941 137 T CB 0.155 68.272 68.868 -1.251 0.000 1.026 137 T HN 0.288 nan 8.240 nan 0.000 0.533 138 S N 1.999 117.548 115.700 -0.251 0.000 2.442 138 S HA -0.020 4.450 4.470 0.000 0.000 0.236 138 S C 1.616 176.208 174.600 -0.013 0.000 1.007 138 S CA 0.277 58.404 58.200 -0.122 0.000 0.965 138 S CB -0.378 62.758 63.200 -0.105 0.000 0.773 138 S HN 0.368 nan 8.310 nan 0.000 0.504 139 K N 0.128 120.566 120.400 0.062 0.000 2.372 139 K HA 0.247 4.567 4.320 0.000 0.000 0.200 139 K C 0.661 177.326 176.600 0.109 0.000 1.022 139 K CA -0.124 56.223 56.287 0.100 0.000 1.125 139 K CB -0.313 32.258 32.500 0.118 0.000 0.855 139 K HN 0.552 nan 8.250 nan 0.000 0.524 140 Y N 2.045 122.268 120.300 -0.128 0.000 2.256 140 Y HA -0.257 4.293 4.550 0.001 0.000 0.288 140 Y C 1.266 177.131 175.900 -0.059 0.000 1.155 140 Y CA 0.692 58.715 58.100 -0.128 0.000 1.203 140 Y CB 0.288 38.690 38.460 -0.097 0.000 0.980 140 Y HN 0.180 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.576 120.500 0.127 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.151 56.100 0.084 0.000 0.921 141 R CB 0.000 30.345 30.300 0.075 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535