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 1y4g_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 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 3.453 124.692 121.223 0.027 0.000 2.416 2 L HA 0.512 4.851 4.340 -0.002 0.000 0.272 2 L C 0.968 177.851 176.870 0.020 0.000 1.161 2 L CA 0.231 55.093 54.840 0.036 0.000 0.845 2 L CB 1.376 43.471 42.059 0.060 0.000 1.119 2 L HN 0.936 nan 8.230 nan 0.000 0.464 3 S N 2.566 118.275 115.700 0.015 0.000 2.652 3 S HA 0.387 4.856 4.470 -0.002 0.000 0.270 3 S C -1.897 172.706 174.600 0.005 0.000 1.243 3 S CA -1.286 56.918 58.200 0.007 0.000 0.999 3 S CB 1.458 64.660 63.200 0.003 0.000 0.973 3 S HN 0.371 nan 8.310 nan 0.000 0.544 4 P HA -0.096 nan 4.420 nan 0.000 0.216 4 P C 1.544 178.841 177.300 -0.005 0.000 1.153 4 P CA 2.126 65.225 63.100 -0.002 0.000 0.858 4 P CB -0.268 31.431 31.700 -0.002 0.000 0.789 5 A N -0.365 122.452 122.820 -0.005 0.000 1.930 5 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 5 A C 2.033 179.612 177.584 -0.008 0.000 1.175 5 A CA 1.880 53.913 52.037 -0.007 0.000 0.627 5 A CB -1.350 17.646 19.000 -0.007 0.000 0.815 5 A HN 0.089 nan 8.150 nan 0.000 0.443 6 D N 0.011 120.409 120.400 -0.003 0.000 2.123 6 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 6 D C 1.907 178.196 176.300 -0.019 0.000 0.992 6 D CA 1.504 55.504 54.000 0.000 0.000 0.833 6 D CB -0.231 40.581 40.800 0.020 0.000 0.954 6 D HN 0.511 nan 8.370 nan 0.000 0.455 7 K N -0.070 120.318 120.400 -0.021 0.000 2.057 7 K HA -0.056 4.262 4.320 -0.002 0.000 0.206 7 K C 2.226 178.793 176.600 -0.054 0.000 1.050 7 K CA 1.118 57.378 56.287 -0.046 0.000 0.935 7 K CB -0.153 32.331 32.500 -0.026 0.000 0.715 7 K HN 0.017 nan 8.250 nan 0.000 0.439 8 T N 1.138 115.673 114.554 -0.031 0.000 2.746 8 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 8 T C 1.501 176.188 174.700 -0.023 0.000 1.039 8 T CA 1.491 63.577 62.100 -0.024 0.000 1.142 8 T CB -0.348 68.512 68.868 -0.014 0.000 0.866 8 T HN 0.329 nan 8.240 nan 0.000 0.444 9 N N 0.290 118.976 118.700 -0.022 0.000 2.069 9 N HA -0.096 4.643 4.740 -0.002 0.000 0.191 9 N C 1.848 177.347 175.510 -0.019 0.000 1.031 9 N CA 0.997 54.039 53.050 -0.014 0.000 0.852 9 N CB -0.168 38.313 38.487 -0.011 0.000 1.018 9 N HN 0.122 nan 8.380 nan 0.000 0.423 10 V N 1.667 121.538 119.914 -0.072 0.000 2.358 10 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 10 V C 2.073 178.112 176.094 -0.091 0.000 1.047 10 V CA 1.512 63.722 62.300 -0.151 0.000 1.035 10 V CB -0.351 31.206 31.823 -0.443 0.000 0.658 10 V HN 0.270 nan 8.190 nan 0.000 0.452 11 K N 0.231 120.583 120.400 -0.081 0.000 2.057 11 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 11 K C 2.314 178.937 176.600 0.039 0.000 1.049 11 K CA 1.493 57.767 56.287 -0.021 0.000 0.931 11 K CB -0.389 32.090 32.500 -0.035 0.000 0.714 11 K HN 0.477 nan 8.250 nan 0.000 0.440 12 A N 1.623 124.458 122.820 0.026 0.000 1.877 12 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 12 A C 2.403 180.025 177.584 0.063 0.000 1.186 12 A CA 1.869 53.928 52.037 0.036 0.000 0.620 12 A CB -0.673 18.341 19.000 0.024 0.000 0.822 12 A HN 0.329 nan 8.150 nan 0.000 0.443 13 A N -1.653 121.219 122.820 0.087 0.000 1.877 13 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 13 A C 2.170 179.844 177.584 0.150 0.000 1.186 13 A CA 1.327 53.439 52.037 0.125 0.000 0.620 13 A CB -0.901 18.195 19.000 0.160 0.000 0.822 13 A HN 0.812 nan 8.150 nan 0.000 0.443 14 W N 0.659 121.953 121.300 -0.010 0.000 2.388 14 W HA -0.116 4.543 4.660 -0.002 0.000 0.294 14 W C 2.179 178.700 176.519 0.005 0.000 1.212 14 W CA 1.353 58.698 57.345 0.000 0.000 1.271 14 W CB -0.384 29.044 29.460 -0.054 0.000 1.126 14 W HN 0.420 nan 8.180 nan 0.000 0.535 15 G N 0.834 109.700 108.800 0.110 0.000 2.469 15 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.219 15 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.219 15 G C 1.582 176.461 174.900 -0.036 0.000 1.150 15 G CA 0.828 45.944 45.100 0.028 0.000 0.763 15 G HN 0.031 nan 8.290 nan 0.000 0.561 16 K N 0.215 120.603 120.400 -0.019 0.000 2.217 16 K HA 0.083 4.402 4.320 -0.002 0.000 0.202 16 K C 2.616 179.191 176.600 -0.041 0.000 1.051 16 K CA 0.330 56.609 56.287 -0.013 0.000 0.952 16 K CB -0.513 32.005 32.500 0.030 0.000 0.736 16 K HN 0.300 nan 8.250 nan 0.000 0.453 17 V N 0.452 120.282 119.914 -0.140 0.000 2.307 17 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 17 V C 1.788 177.697 176.094 -0.308 0.000 1.045 17 V CA 1.688 63.848 62.300 -0.235 0.000 1.024 17 V CB -1.096 30.333 31.823 -0.657 0.000 0.651 17 V HN 0.574 nan 8.190 nan 0.000 0.449 18 G N 0.213 108.823 108.800 -0.317 0.000 2.634 18 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.309 18 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.309 18 G C 0.772 175.492 174.900 -0.300 0.000 1.265 18 G CA 0.602 45.552 45.100 -0.249 0.000 0.998 18 G HN 1.411 nan 8.290 nan 0.000 0.551 19 A N -0.341 122.278 122.820 -0.335 0.000 2.426 19 A HA 0.470 4.789 4.320 -0.002 0.000 0.247 19 A C 1.130 178.429 177.584 -0.475 0.000 1.389 19 A CA 1.282 53.117 52.037 -0.337 0.000 1.129 19 A CB -0.523 18.299 19.000 -0.296 0.000 0.928 19 A HN 0.672 nan 8.150 nan 0.000 0.557 20 H N -1.606 117.191 119.070 -0.456 0.000 3.170 20 H HA 0.315 4.870 4.556 -0.002 0.000 0.264 20 H C 2.128 176.937 175.328 -0.865 0.000 1.113 20 H CA 0.401 55.998 56.048 -0.751 0.000 1.194 20 H CB 0.074 29.125 29.762 -1.186 0.000 1.553 20 H HN 0.522 nan 8.280 nan 0.000 0.538 21 A N 0.951 123.497 122.820 -0.455 0.000 1.881 21 A HA -0.218 4.100 4.320 -0.002 0.000 0.219 21 A C 2.672 180.172 177.584 -0.139 0.000 1.215 21 A CA 2.281 54.141 52.037 -0.294 0.000 0.648 21 A CB -1.283 17.666 19.000 -0.085 0.000 0.832 21 A HN 0.447 nan 8.150 nan 0.000 0.455 22 G N -0.687 108.053 108.800 -0.101 0.000 2.529 22 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.219 22 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.219 22 G C 1.509 176.378 174.900 -0.052 0.000 1.177 22 G CA 1.375 46.449 45.100 -0.043 0.000 0.773 22 G HN 0.753 nan 8.290 nan 0.000 0.573 23 E N -0.703 119.429 120.200 -0.113 0.000 2.085 23 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 23 E C 2.214 178.826 176.600 0.020 0.000 0.994 23 E CA 1.057 57.407 56.400 -0.082 0.000 0.801 23 E CB -0.244 29.369 29.700 -0.145 0.000 0.743 23 E HN 0.520 nan 8.360 nan 0.000 0.453 24 Y N 0.125 120.321 120.300 -0.173 0.000 2.314 24 Y HA 0.074 4.623 4.550 -0.002 0.000 0.293 24 Y C 2.511 178.359 175.900 -0.087 0.000 1.129 24 Y CA 0.869 58.851 58.100 -0.196 0.000 1.201 24 Y CB -1.187 37.120 38.460 -0.256 0.000 0.999 24 Y HN 0.172 nan 8.280 nan 0.000 0.541 25 G N -0.225 108.641 108.800 0.110 0.000 2.418 25 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.217 25 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.217 25 G C 1.957 176.863 174.900 0.009 0.000 1.158 25 G CA 1.167 46.306 45.100 0.065 0.000 0.771 25 G HN 0.446 nan 8.290 nan 0.000 0.545 26 A N 0.590 123.417 122.820 0.012 0.000 1.898 26 A HA 0.019 4.338 4.320 -0.002 0.000 0.216 26 A C 2.146 179.724 177.584 -0.010 0.000 1.181 26 A CA 1.934 53.971 52.037 0.000 0.000 0.620 26 A CB -0.455 18.546 19.000 0.000 0.000 0.819 26 A HN 0.468 nan 8.150 nan 0.000 0.442 27 E N 0.003 120.208 120.200 0.008 0.000 2.077 27 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 27 E C 2.120 178.702 176.600 -0.030 0.000 0.989 27 E CA 1.066 57.470 56.400 0.007 0.000 0.800 27 E CB -0.257 29.465 29.700 0.038 0.000 0.746 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 1.072 123.868 122.820 -0.039 0.000 1.908 28 A HA -0.170 4.148 4.320 -0.002 0.000 0.218 28 A C 2.206 179.705 177.584 -0.142 0.000 1.181 28 A CA 1.271 53.266 52.037 -0.069 0.000 0.627 28 A CB -0.679 18.299 19.000 -0.037 0.000 0.818 28 A HN 0.308 nan 8.150 nan 0.000 0.445 29 L N -0.991 120.114 121.223 -0.197 0.000 2.017 29 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 29 L C 2.698 179.291 176.870 -0.461 0.000 1.073 29 L CA 1.909 56.483 54.840 -0.444 0.000 0.745 29 L CB -0.566 41.283 42.059 -0.350 0.000 0.894 29 L HN 0.574 nan 8.230 nan 0.000 0.432 30 E N 0.356 120.478 120.200 -0.130 0.000 2.085 30 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 30 E C 2.369 178.973 176.600 0.006 0.000 0.994 30 E CA 1.253 57.675 56.400 0.038 0.000 0.801 30 E CB 0.085 29.828 29.700 0.071 0.000 0.743 30 E HN 0.342 nan 8.360 nan 0.000 0.453 31 R N -0.029 120.445 120.500 -0.043 0.000 2.091 31 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 31 R C 2.557 178.843 176.300 -0.024 0.000 1.136 31 R CA 1.833 57.912 56.100 -0.035 0.000 0.959 31 R CB -0.347 29.922 30.300 -0.052 0.000 0.856 31 R HN 0.351 nan 8.270 nan 0.000 0.437 32 M N -0.068 119.486 119.600 -0.076 0.000 2.132 32 M HA -0.143 4.336 4.480 -0.002 0.000 0.263 32 M C 1.319 177.674 176.300 0.091 0.000 1.065 32 M CA 1.723 57.037 55.300 0.024 0.000 1.122 32 M CB 0.009 32.528 32.600 -0.134 0.000 1.365 32 M HN 0.016 nan 8.290 nan 0.000 0.411 33 F N 0.773 120.767 119.950 0.074 0.000 2.186 33 F HA -0.118 4.408 4.527 -0.002 0.000 0.299 33 F C 2.085 177.910 175.800 0.042 0.000 1.090 33 F CA 1.143 59.179 58.000 0.060 0.000 1.307 33 F CB -1.006 38.001 39.000 0.012 0.000 1.019 33 F HN 0.148 nan 8.300 nan 0.000 0.489 34 L N -1.556 119.776 121.223 0.183 0.000 2.131 34 L HA -0.126 4.213 4.340 -0.002 0.000 0.206 34 L C 2.335 179.179 176.870 -0.044 0.000 1.087 34 L CA 1.066 55.947 54.840 0.068 0.000 0.767 34 L CB -0.666 41.417 42.059 0.040 0.000 0.917 34 L HN 0.008 nan 8.230 nan 0.000 0.441 35 S N -0.873 114.732 115.700 -0.159 0.000 2.425 35 S HA 0.082 4.550 4.470 -0.002 0.000 0.225 35 S C 0.280 174.449 174.600 -0.719 0.000 1.024 35 S CA 0.616 58.506 58.200 -0.517 0.000 0.951 35 S CB 0.114 62.845 63.200 -0.782 0.000 0.796 35 S HN 0.172 nan 8.310 nan 0.000 0.498 36 F N 0.794 120.803 119.950 0.098 0.000 2.550 36 F HA 0.411 4.937 4.527 -0.002 0.000 0.348 36 F C -2.366 173.521 175.800 0.146 0.000 1.219 36 F CA -2.404 55.660 58.000 0.107 0.000 1.203 36 F CB 1.048 40.107 39.000 0.099 0.000 1.436 36 F HN -0.063 nan 8.300 nan 0.000 0.541 37 P HA -0.162 nan 4.420 nan 0.000 0.219 37 P C 1.835 179.258 177.300 0.206 0.000 1.146 37 P CA 1.607 64.826 63.100 0.198 0.000 0.808 37 P CB -0.058 31.712 31.700 0.117 0.000 0.779 38 T N -3.658 111.022 114.554 0.211 0.000 2.897 38 T HA -0.175 4.174 4.350 -0.002 0.000 0.271 38 T C 1.690 176.540 174.700 0.249 0.000 1.084 38 T CA 1.899 64.109 62.100 0.182 0.000 1.123 38 T CB -1.783 67.183 68.868 0.163 0.000 0.865 38 T HN 0.239 nan 8.240 nan 0.000 0.496 39 T N -0.112 114.653 114.554 0.352 0.000 2.962 39 T HA 0.039 4.387 4.350 -0.002 0.000 0.270 39 T C 1.801 176.866 174.700 0.609 0.000 1.088 39 T CA 0.669 63.067 62.100 0.496 0.000 1.127 39 T CB -0.447 68.692 68.868 0.451 0.000 0.883 39 T HN 0.458 nan 8.240 nan 0.000 0.493 40 K N 1.275 121.917 120.400 0.404 0.000 2.283 40 K HA -0.052 4.267 4.320 -0.002 0.000 0.202 40 K C 2.609 179.308 176.600 0.165 0.000 1.048 40 K CA 1.523 57.931 56.287 0.201 0.000 0.948 40 K CB -0.475 32.029 32.500 0.007 0.000 0.742 40 K HN 0.687 nan 8.250 nan 0.000 0.458 41 T N -1.580 113.024 114.554 0.083 0.000 2.946 41 T HA -0.174 4.175 4.350 -0.002 0.000 0.271 41 T C 1.438 175.995 174.700 -0.237 0.000 1.104 41 T CA 1.010 63.041 62.100 -0.115 0.000 1.114 41 T CB -0.315 68.406 68.868 -0.244 0.000 0.867 41 T HN 0.183 nan 8.240 nan 0.000 0.513 42 Y N -0.141 120.171 120.300 0.019 0.000 2.482 42 Y HA 0.428 4.977 4.550 -0.002 0.000 0.270 42 Y C 0.500 176.089 175.900 -0.518 0.000 1.152 42 Y CA -0.880 57.078 58.100 -0.237 0.000 1.292 42 Y CB 0.210 38.483 38.460 -0.312 0.000 1.070 42 Y HN 0.259 nan 8.280 nan 0.000 0.528 43 F N 0.209 120.157 119.950 -0.004 0.000 2.761 43 F HA 0.342 4.867 4.527 -0.002 0.000 0.367 43 F C -1.818 173.922 175.800 -0.100 0.000 1.386 43 F CA -1.960 55.909 58.000 -0.218 0.000 1.177 43 F CB 0.619 39.309 39.000 -0.516 0.000 1.092 43 F HN -0.117 nan 8.300 nan 0.000 0.517 44 P HA -0.164 nan 4.420 nan 0.000 0.225 44 P C 1.159 178.582 177.300 0.205 0.000 1.156 44 P CA 1.484 64.663 63.100 0.132 0.000 0.787 44 P CB -0.127 31.614 31.700 0.068 0.000 0.802 45 H N -2.839 116.281 119.070 0.085 0.000 2.539 45 H HA 0.194 4.748 4.556 -0.002 0.000 0.267 45 H C 0.017 175.544 175.328 0.332 0.000 0.982 45 H CA -0.628 55.517 56.048 0.161 0.000 1.146 45 H CB -0.817 29.030 29.762 0.141 0.000 1.382 45 H HN -0.013 nan 8.280 nan 0.000 0.577 46 F N 2.050 121.828 119.950 -0.288 0.000 2.397 46 F HA 0.227 4.753 4.527 -0.002 0.000 0.331 46 F C 0.535 176.259 175.800 -0.127 0.000 1.090 46 F CA -1.761 56.096 58.000 -0.238 0.000 1.065 46 F CB 1.221 40.088 39.000 -0.222 0.000 1.184 46 F HN -0.001 nan 8.300 nan 0.000 0.499 47 D N 2.828 123.231 120.400 0.004 0.000 2.325 47 D HA 0.156 4.794 4.640 -0.002 0.000 0.251 47 D C 0.230 176.524 176.300 -0.011 0.000 1.196 47 D CA 0.236 54.225 54.000 -0.018 0.000 0.866 47 D CB 0.532 41.298 40.800 -0.056 0.000 1.101 47 D HN 0.492 nan 8.370 nan 0.000 0.476 48 L N 2.802 124.011 121.223 -0.024 0.000 2.741 48 L HA 0.105 4.444 4.340 -0.002 0.000 0.237 48 L C 0.856 177.724 176.870 -0.004 0.000 1.178 48 L CA -0.323 54.482 54.840 -0.059 0.000 0.973 48 L CB -0.206 41.728 42.059 -0.208 0.000 1.255 48 L HN 0.317 nan 8.230 nan 0.000 0.498 49 S N -1.939 113.767 115.700 0.010 0.000 2.579 49 S HA 0.020 4.489 4.470 -0.002 0.000 0.275 49 S C 0.076 174.717 174.600 0.069 0.000 1.345 49 S CA -0.480 57.746 58.200 0.044 0.000 1.031 49 S CB 0.504 63.725 63.200 0.035 0.000 0.892 49 S HN 0.331 nan 8.310 nan 0.000 0.529 50 H N 0.990 120.072 119.070 0.021 0.000 3.094 50 H HA 0.349 4.904 4.556 -0.002 0.000 0.320 50 H C 1.652 176.991 175.328 0.019 0.000 1.000 50 H CA 1.722 57.785 56.048 0.026 0.000 1.413 50 H CB -0.349 29.424 29.762 0.019 0.000 1.405 50 H HN 1.192 nan 8.280 nan 0.000 0.586 51 G N 3.114 111.608 108.800 -0.509 0.000 2.184 51 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.264 51 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.264 51 G C 0.504 175.327 174.900 -0.128 0.000 0.975 51 G CA 0.534 45.450 45.100 -0.306 0.000 0.642 51 G HN 1.007 nan 8.290 nan 0.000 0.536 52 S N 0.237 115.884 115.700 -0.090 0.000 2.573 52 S HA 0.428 4.897 4.470 -0.002 0.000 0.297 52 S C 1.928 176.482 174.600 -0.078 0.000 1.280 52 S CA 0.746 58.906 58.200 -0.066 0.000 1.061 52 S CB 0.961 64.130 63.200 -0.052 0.000 0.812 52 S HN 1.781 nan 8.310 nan 0.000 0.500 53 A N 4.246 127.016 122.820 -0.084 0.000 1.930 53 A HA -0.092 4.226 4.320 -0.002 0.000 0.217 53 A C 2.235 179.743 177.584 -0.126 0.000 1.175 53 A CA 1.658 53.644 52.037 -0.086 0.000 0.627 53 A CB -0.754 18.200 19.000 -0.077 0.000 0.815 53 A HN 0.956 nan 8.150 nan 0.000 0.443 54 Q N -0.585 119.080 119.800 -0.224 0.000 2.119 54 Q HA -0.099 4.239 4.340 -0.002 0.000 0.201 54 Q C 2.121 177.961 176.000 -0.267 0.000 0.972 54 Q CA 1.572 57.110 55.803 -0.442 0.000 0.847 54 Q CB -0.236 27.951 28.738 -0.917 0.000 0.903 54 Q HN 0.510 nan 8.270 nan 0.000 0.433 55 V N 1.089 120.946 119.914 -0.094 0.000 2.295 55 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 55 V C 2.141 178.285 176.094 0.085 0.000 1.049 55 V CA 1.539 63.903 62.300 0.105 0.000 1.024 55 V CB -0.448 31.437 31.823 0.104 0.000 0.648 55 V HN 0.239 nan 8.190 nan 0.000 0.447 56 K N 0.779 121.186 120.400 0.011 0.000 2.032 56 K HA -0.113 4.206 4.320 -0.002 0.000 0.209 56 K C 2.262 178.883 176.600 0.035 0.000 1.048 56 K CA 1.672 57.964 56.287 0.008 0.000 0.927 56 K CB -1.243 31.244 32.500 -0.021 0.000 0.712 56 K HN 0.536 nan 8.250 nan 0.000 0.441 57 G N 0.093 108.912 108.800 0.031 0.000 2.432 57 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.219 57 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.219 57 G C 1.554 176.547 174.900 0.155 0.000 1.135 57 G CA 1.095 46.231 45.100 0.060 0.000 0.767 57 G HN 0.393 nan 8.290 nan 0.000 0.550 58 H N 0.639 119.769 119.070 0.101 0.000 2.403 58 H HA 0.097 4.652 4.556 -0.002 0.000 0.298 58 H C 2.650 178.074 175.328 0.160 0.000 1.059 58 H CA 1.387 57.561 56.048 0.210 0.000 1.363 58 H CB -0.520 29.497 29.762 0.424 0.000 1.410 58 H HN 0.192 nan 8.280 nan 0.000 0.528 59 G N 0.533 109.353 108.800 0.033 0.000 2.440 59 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.218 59 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.218 59 G C 1.760 176.659 174.900 -0.002 0.000 1.154 59 G CA 0.971 46.057 45.100 -0.024 0.000 0.767 59 G HN 0.460 nan 8.290 nan 0.000 0.552 60 K N 0.500 120.917 120.400 0.028 0.000 2.057 60 K HA -0.046 4.273 4.320 -0.002 0.000 0.207 60 K C 2.463 179.097 176.600 0.057 0.000 1.049 60 K CA 1.365 57.677 56.287 0.041 0.000 0.931 60 K CB -0.151 32.373 32.500 0.040 0.000 0.714 60 K HN 0.232 nan 8.250 nan 0.000 0.440 61 K N 0.048 120.487 120.400 0.064 0.000 2.097 61 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 61 K C 1.981 178.613 176.600 0.054 0.000 1.050 61 K CA 1.242 57.582 56.287 0.088 0.000 0.938 61 K CB 0.027 32.627 32.500 0.167 0.000 0.718 61 K HN -0.022 nan 8.250 nan 0.000 0.442 62 V N 1.412 121.305 119.914 -0.034 0.000 2.307 62 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 62 V C 2.347 178.485 176.094 0.073 0.000 1.045 62 V CA 2.061 64.350 62.300 -0.020 0.000 1.024 62 V CB -0.640 31.119 31.823 -0.106 0.000 0.651 62 V HN 0.358 nan 8.190 nan 0.000 0.449 63 A N -0.165 122.724 122.820 0.116 0.000 1.908 63 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 63 A C 1.981 179.709 177.584 0.240 0.000 1.181 63 A CA 2.161 54.346 52.037 0.246 0.000 0.627 63 A CB -0.674 18.449 19.000 0.205 0.000 0.818 63 A HN 0.535 nan 8.150 nan 0.000 0.445 64 D N -0.116 120.375 120.400 0.151 0.000 2.144 64 D HA -0.030 4.609 4.640 -0.002 0.000 0.199 64 D C 2.202 178.567 176.300 0.108 0.000 0.984 64 D CA 1.463 55.542 54.000 0.132 0.000 0.834 64 D CB -0.352 40.508 40.800 0.100 0.000 0.955 64 D HN 0.427 nan 8.370 nan 0.000 0.465 65 A N 0.290 123.163 122.820 0.089 0.000 1.930 65 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 65 A C 2.338 179.933 177.584 0.017 0.000 1.175 65 A CA 0.753 52.827 52.037 0.061 0.000 0.627 65 A CB -0.638 18.400 19.000 0.062 0.000 0.815 65 A HN 0.208 nan 8.150 nan 0.000 0.443 66 L N -0.816 120.402 121.223 -0.009 0.000 2.056 66 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 66 L C 2.755 179.455 176.870 -0.284 0.000 1.078 66 L CA 1.685 56.428 54.840 -0.163 0.000 0.749 66 L CB -0.862 41.029 42.059 -0.281 0.000 0.901 66 L HN 0.324 nan 8.230 nan 0.000 0.433 67 T N -0.676 113.818 114.554 -0.099 0.000 2.746 67 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 67 T C 1.692 176.372 174.700 -0.034 0.000 1.039 67 T CA 1.758 63.846 62.100 -0.020 0.000 1.142 67 T CB -0.312 68.706 68.868 0.250 0.000 0.866 67 T HN 0.270 nan 8.240 nan 0.000 0.444 68 N N 1.184 119.896 118.700 0.019 0.000 2.188 68 N HA -0.006 4.733 4.740 -0.002 0.000 0.184 68 N C 1.893 177.438 175.510 0.059 0.000 1.018 68 N CA 1.314 54.397 53.050 0.056 0.000 0.858 68 N CB -0.401 38.151 38.487 0.108 0.000 0.989 68 N HN 0.359 nan 8.380 nan 0.000 0.426 69 A N -0.143 122.701 122.820 0.040 0.000 1.902 69 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 69 A C 2.369 180.001 177.584 0.081 0.000 1.181 69 A CA 1.532 53.624 52.037 0.091 0.000 0.623 69 A CB -0.844 18.208 19.000 0.087 0.000 0.818 69 A HN 0.167 nan 8.150 nan 0.000 0.443 70 V N -0.157 119.719 119.914 -0.063 0.000 2.343 70 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 70 V C 2.999 179.004 176.094 -0.147 0.000 1.051 70 V CA 1.887 64.059 62.300 -0.212 0.000 1.036 70 V CB -1.178 30.413 31.823 -0.387 0.000 0.654 70 V HN 0.601 nan 8.190 nan 0.000 0.451 71 A N -1.535 121.187 122.820 -0.164 0.000 2.067 71 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 71 A C 1.549 178.856 177.584 -0.461 0.000 1.158 71 A CA 1.269 53.133 52.037 -0.289 0.000 0.661 71 A CB -0.414 18.383 19.000 -0.339 0.000 0.801 71 A HN 0.689 nan 8.150 nan 0.000 0.452 72 H N -1.347 117.725 119.070 0.003 0.000 2.528 72 H HA 0.225 4.779 4.556 -0.003 0.000 0.256 72 H C 1.188 176.526 175.328 0.017 0.000 1.204 72 H CA -0.112 55.942 56.048 0.009 0.000 0.955 72 H CB 0.252 30.021 29.762 0.012 0.000 1.817 72 H HN 0.179 nan 8.280 nan 0.000 0.579 73 V N 0.467 120.423 119.914 0.070 0.000 2.568 73 V HA -0.182 3.936 4.120 -0.002 0.000 0.253 73 V C 1.218 177.354 176.094 0.070 0.000 1.072 73 V CA 1.936 64.279 62.300 0.071 0.000 1.084 73 V CB 0.127 31.954 31.823 0.006 0.000 0.676 73 V HN 0.416 nan 8.190 nan 0.000 0.469 74 D N -0.629 119.811 120.400 0.066 0.000 2.340 74 D HA 0.045 4.683 4.640 -0.002 0.000 0.220 74 D C 0.452 176.784 176.300 0.053 0.000 1.039 74 D CA 0.586 54.617 54.000 0.052 0.000 0.866 74 D CB 0.434 41.259 40.800 0.042 0.000 0.913 74 D HN 0.538 nan 8.370 nan 0.000 0.523 75 D N -0.370 120.073 120.400 0.071 0.000 2.914 75 D HA 0.119 4.757 4.640 -0.002 0.000 0.349 75 D C 1.504 177.824 176.300 0.034 0.000 1.540 75 D CA -0.079 53.945 54.000 0.039 0.000 0.778 75 D CB 0.107 40.920 40.800 0.021 0.000 1.213 75 D HN -0.181 nan 8.370 nan 0.000 0.451 76 M N 0.145 119.772 119.600 0.045 0.000 2.108 76 M HA -0.050 4.428 4.480 -0.002 0.000 0.261 76 M C -0.819 175.478 176.300 -0.006 0.000 1.066 76 M CA 1.727 57.046 55.300 0.032 0.000 1.107 76 M CB -1.126 31.489 32.600 0.025 0.000 1.356 76 M HN 0.102 nan 8.290 nan 0.000 0.406 77 P HA -0.092 nan 4.420 nan 0.000 0.218 77 P C 0.750 178.037 177.300 -0.023 0.000 1.149 77 P CA 1.218 64.302 63.100 -0.028 0.000 0.817 77 P CB -0.208 31.476 31.700 -0.027 0.000 0.785 78 N N -0.590 118.094 118.700 -0.025 0.000 2.336 78 N HA 0.012 4.751 4.740 -0.002 0.000 0.177 78 N C 1.721 177.201 175.510 -0.049 0.000 1.018 78 N CA 1.102 54.130 53.050 -0.036 0.000 0.878 78 N CB -0.611 37.848 38.487 -0.046 0.000 0.997 78 N HN 0.032 nan 8.380 nan 0.000 0.433 79 A N 1.017 123.802 122.820 -0.058 0.000 2.019 79 A HA 0.010 4.329 4.320 -0.002 0.000 0.219 79 A C 1.877 179.459 177.584 -0.003 0.000 1.164 79 A CA 0.884 52.885 52.037 -0.060 0.000 0.644 79 A CB -0.349 18.648 19.000 -0.004 0.000 0.805 79 A HN 0.206 nan 8.150 nan 0.000 0.449 80 L N -1.024 120.198 121.223 -0.001 0.000 2.769 80 L HA 0.127 4.465 4.340 -0.002 0.000 0.240 80 L C 2.146 179.024 176.870 0.014 0.000 1.163 80 L CA 0.280 55.124 54.840 0.007 0.000 0.962 80 L CB 0.036 42.084 42.059 -0.019 0.000 1.258 80 L HN 0.369 nan 8.230 nan 0.000 0.513 81 S N 1.090 116.796 115.700 0.010 0.000 2.365 81 S HA -0.263 4.205 4.470 -0.002 0.000 0.225 81 S C 2.210 176.838 174.600 0.046 0.000 1.039 81 S CA 1.883 60.095 58.200 0.020 0.000 1.033 81 S CB 0.110 63.318 63.200 0.014 0.000 0.887 81 S HN 0.551 nan 8.310 nan 0.000 0.447 82 A N 0.920 123.771 122.820 0.052 0.000 1.902 82 A HA 0.017 4.336 4.320 -0.002 0.000 0.217 82 A C 2.229 179.875 177.584 0.105 0.000 1.181 82 A CA 1.343 53.423 52.037 0.072 0.000 0.623 82 A CB -0.713 18.326 19.000 0.065 0.000 0.818 82 A HN 0.566 nan 8.150 nan 0.000 0.443 83 L N -0.887 120.404 121.223 0.113 0.000 2.093 83 L HA -0.125 4.213 4.340 -0.002 0.000 0.208 83 L C 2.929 179.939 176.870 0.233 0.000 1.085 83 L CA 1.413 56.368 54.840 0.191 0.000 0.755 83 L CB -0.280 41.864 42.059 0.142 0.000 0.904 83 L HN 0.524 nan 8.230 nan 0.000 0.435 84 S N -0.295 115.470 115.700 0.107 0.000 2.368 84 S HA -0.215 4.254 4.470 -0.002 0.000 0.225 84 S C 1.584 176.232 174.600 0.079 0.000 1.030 84 S CA 1.664 59.909 58.200 0.075 0.000 0.999 84 S CB -0.163 63.044 63.200 0.013 0.000 0.844 84 S HN 0.411 nan 8.310 nan 0.000 0.459 85 D N 1.320 121.768 120.400 0.080 0.000 2.097 85 D HA -0.077 4.562 4.640 -0.002 0.000 0.195 85 D C 2.022 178.364 176.300 0.071 0.000 0.989 85 D CA 0.787 54.840 54.000 0.088 0.000 0.827 85 D CB -0.606 40.305 40.800 0.185 0.000 0.966 85 D HN 0.310 nan 8.370 nan 0.000 0.456 86 L N 0.518 121.807 121.223 0.109 0.000 1.989 86 L HA -0.247 4.092 4.340 -0.002 0.000 0.211 86 L C 2.264 179.115 176.870 -0.033 0.000 1.071 86 L CA 1.860 56.730 54.840 0.050 0.000 0.749 86 L CB -0.452 41.648 42.059 0.067 0.000 0.890 86 L HN 0.137 nan 8.230 nan 0.000 0.431 87 H N -0.679 118.413 119.070 0.037 0.000 2.389 87 H HA -0.064 4.491 4.556 -0.002 0.000 0.299 87 H C 2.161 177.407 175.328 -0.137 0.000 1.081 87 H CA 1.523 57.619 56.048 0.079 0.000 1.345 87 H CB -0.131 29.798 29.762 0.278 0.000 1.393 87 H HN 0.474 nan 8.280 nan 0.000 0.520 88 A N 0.045 122.757 122.820 -0.180 0.000 1.872 88 A HA -0.154 4.165 4.320 -0.002 0.000 0.214 88 A C 1.633 178.861 177.584 -0.594 0.000 1.187 88 A CA 1.744 53.377 52.037 -0.673 0.000 0.614 88 A CB -0.487 18.144 19.000 -0.616 0.000 0.826 88 A HN 0.557 nan 8.150 nan 0.000 0.442 89 H N -2.014 116.967 119.070 -0.149 0.000 2.486 89 H HA 0.190 4.744 4.556 -0.002 0.000 0.287 89 H C 2.018 177.282 175.328 -0.107 0.000 1.010 89 H CA 1.113 57.091 56.048 -0.116 0.000 1.324 89 H CB 0.415 30.138 29.762 -0.066 0.000 1.446 89 H HN 0.397 nan 8.280 nan 0.000 0.537 90 K N 0.759 121.153 120.400 -0.010 0.000 2.266 90 K HA 0.091 4.410 4.320 -0.002 0.000 0.209 90 K C 1.668 178.215 176.600 -0.088 0.000 1.065 90 K CA 0.246 56.508 56.287 -0.042 0.000 0.946 90 K CB 0.296 32.772 32.500 -0.039 0.000 1.069 90 K HN 0.130 nan 8.250 nan 0.000 0.472 91 L N 0.812 121.956 121.223 -0.131 0.000 2.131 91 L HA 0.077 4.416 4.340 -0.002 0.000 0.206 91 L C 0.493 177.325 176.870 -0.062 0.000 1.087 91 L CA 0.516 55.276 54.840 -0.134 0.000 0.767 91 L CB -0.306 41.604 42.059 -0.248 0.000 0.917 91 L HN 0.225 nan 8.230 nan 0.000 0.441 92 R N -0.074 120.354 120.500 -0.120 0.000 3.264 92 R HA -0.136 4.203 4.340 -0.002 0.000 0.251 92 R C -0.672 175.696 176.300 0.114 0.000 0.971 92 R CA -0.166 55.853 56.100 -0.135 0.000 0.658 92 R CB -2.102 28.134 30.300 -0.107 0.000 1.095 92 R HN 0.085 nan 8.270 nan 0.000 0.443 93 V N 1.204 121.222 119.914 0.173 0.000 2.508 93 V HA 0.002 4.121 4.120 -0.002 0.000 0.281 93 V C 1.195 177.498 176.094 0.349 0.000 1.041 93 V CA -0.186 62.133 62.300 0.033 0.000 1.016 93 V CB 1.203 32.925 31.823 -0.169 0.000 0.984 93 V HN 0.235 nan 8.190 nan 0.000 0.478 94 D N 6.923 127.498 120.400 0.291 0.000 2.493 94 D HA 0.021 4.660 4.640 -0.002 0.000 0.240 94 D C -1.498 174.949 176.300 0.244 0.000 1.142 94 D CA -1.100 53.072 54.000 0.288 0.000 0.872 94 D CB 1.865 42.814 40.800 0.248 0.000 1.173 94 D HN 0.270 nan 8.370 nan 0.000 0.467 95 P HA -0.177 nan 4.420 nan 0.000 0.218 95 P C 1.536 178.925 177.300 0.148 0.000 1.146 95 P CA 0.937 64.088 63.100 0.085 0.000 0.813 95 P CB -0.001 31.612 31.700 -0.145 0.000 0.778 96 V N -2.715 117.251 119.914 0.087 0.000 2.594 96 V HA -0.251 3.868 4.120 -0.002 0.000 0.253 96 V C 1.620 177.727 176.094 0.022 0.000 1.069 96 V CA 2.083 64.406 62.300 0.039 0.000 1.082 96 V CB -1.955 29.882 31.823 0.023 0.000 0.680 96 V HN 0.043 nan 8.190 nan 0.000 0.469 97 N N 0.263 118.988 118.700 0.040 0.000 2.309 97 N HA 0.040 4.779 4.740 -0.002 0.000 0.182 97 N C 1.433 176.845 175.510 -0.163 0.000 1.018 97 N CA 1.495 54.495 53.050 -0.082 0.000 0.876 97 N CB -0.376 38.014 38.487 -0.163 0.000 0.972 97 N HN 0.545 nan 8.380 nan 0.000 0.434 98 F N 1.443 121.335 119.950 -0.098 0.000 2.186 98 F HA -0.010 4.516 4.527 -0.001 0.000 0.299 98 F C 2.044 177.786 175.800 -0.098 0.000 1.090 98 F CA 0.926 58.864 58.000 -0.104 0.000 1.307 98 F CB -0.105 38.812 39.000 -0.138 0.000 1.019 98 F HN -0.067 nan 8.300 nan 0.000 0.489 99 K N 0.293 120.729 120.400 0.059 0.000 2.097 99 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 99 K C 2.007 178.567 176.600 -0.067 0.000 1.049 99 K CA 1.283 57.564 56.287 -0.010 0.000 0.933 99 K CB -0.506 31.964 32.500 -0.049 0.000 0.717 99 K HN 0.330 nan 8.250 nan 0.000 0.442 100 L N 0.489 121.609 121.223 -0.171 0.000 2.056 100 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 100 L C 2.441 179.258 176.870 -0.088 0.000 1.078 100 L CA 0.485 55.134 54.840 -0.318 0.000 0.749 100 L CB -0.449 41.260 42.059 -0.582 0.000 0.901 100 L HN 0.124 nan 8.230 nan 0.000 0.433 101 L N -0.601 120.575 121.223 -0.079 0.000 2.093 101 L HA -0.116 4.222 4.340 -0.002 0.000 0.208 101 L C 2.555 179.429 176.870 0.007 0.000 1.085 101 L CA 1.610 56.420 54.840 -0.050 0.000 0.755 101 L CB -0.447 41.547 42.059 -0.109 0.000 0.904 101 L HN 0.063 nan 8.230 nan 0.000 0.435 102 S N -1.265 114.454 115.700 0.031 0.000 2.368 102 S HA -0.261 4.208 4.470 -0.002 0.000 0.225 102 S C 1.933 176.602 174.600 0.115 0.000 1.030 102 S CA 1.399 59.639 58.200 0.067 0.000 0.999 102 S CB -0.597 62.642 63.200 0.065 0.000 0.844 102 S HN 0.745 nan 8.310 nan 0.000 0.459 103 H N 0.772 119.861 119.070 0.032 0.000 2.319 103 H HA -0.077 4.477 4.556 -0.002 0.000 0.299 103 H C 2.117 177.488 175.328 0.071 0.000 1.092 103 H CA 1.759 57.848 56.048 0.068 0.000 1.302 103 H CB -0.838 28.968 29.762 0.073 0.000 1.373 103 H HN 0.371 nan 8.280 nan 0.000 0.497 104 C N -0.009 119.279 119.300 -0.021 0.000 2.435 104 C HA -0.023 4.436 4.460 -0.002 0.000 0.279 104 C C 3.001 177.928 174.990 -0.105 0.000 1.321 104 C CA 0.716 59.670 59.018 -0.107 0.000 1.752 104 C CB -1.134 26.611 27.740 0.009 0.000 1.959 104 C HN 0.541 nan 8.230 nan 0.000 0.500 105 L N 0.084 121.288 121.223 -0.033 0.000 2.056 105 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 105 L C 2.533 179.391 176.870 -0.021 0.000 1.078 105 L CA 1.350 56.196 54.840 0.011 0.000 0.749 105 L CB -0.477 41.642 42.059 0.100 0.000 0.901 105 L HN 0.364 nan 8.230 nan 0.000 0.433 106 L N -1.246 119.964 121.223 -0.022 0.000 2.046 106 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 106 L C 2.519 179.212 176.870 -0.295 0.000 1.077 106 L CA 0.811 55.619 54.840 -0.054 0.000 0.747 106 L CB -0.504 41.592 42.059 0.061 0.000 0.896 106 L HN 0.052 nan 8.230 nan 0.000 0.432 107 V N -0.403 119.321 119.914 -0.317 0.000 2.332 107 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 107 V C 2.555 178.452 176.094 -0.328 0.000 1.055 107 V CA 2.373 64.459 62.300 -0.358 0.000 1.038 107 V CB -0.718 30.895 31.823 -0.350 0.000 0.651 107 V HN 0.502 nan 8.190 nan 0.000 0.450 108 T N 0.494 114.899 114.554 -0.248 0.000 2.708 108 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 108 T C 1.844 176.362 174.700 -0.303 0.000 1.037 108 T CA 1.567 63.539 62.100 -0.215 0.000 1.146 108 T CB -0.272 68.501 68.868 -0.159 0.000 0.865 108 T HN 0.335 nan 8.240 nan 0.000 0.435 109 L N 0.815 121.842 121.223 -0.327 0.000 2.056 109 L HA -0.029 4.310 4.340 -0.002 0.000 0.207 109 L C 3.107 179.676 176.870 -0.502 0.000 1.078 109 L CA 1.158 55.795 54.840 -0.339 0.000 0.749 109 L CB -0.826 41.165 42.059 -0.113 0.000 0.901 109 L HN 0.231 nan 8.230 nan 0.000 0.433 110 A N 0.401 122.688 122.820 -0.887 0.000 1.933 110 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 110 A C 2.525 179.808 177.584 -0.501 0.000 1.175 110 A CA 1.748 53.133 52.037 -1.087 0.000 0.628 110 A CB -0.611 17.631 19.000 -1.263 0.000 0.814 110 A HN 0.400 nan 8.150 nan 0.000 0.444 111 A N -1.888 120.679 122.820 -0.421 0.000 2.015 111 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 111 A C 1.914 179.227 177.584 -0.452 0.000 1.163 111 A CA 1.387 53.193 52.037 -0.385 0.000 0.646 111 A CB -0.605 18.160 19.000 -0.391 0.000 0.806 111 A HN 0.699 nan 8.150 nan 0.000 0.448 112 H N -2.688 116.168 119.070 -0.356 0.000 2.750 112 H HA 0.260 4.815 4.556 -0.002 0.000 0.263 112 H C -0.529 174.694 175.328 -0.176 0.000 0.964 112 H CA 0.187 56.050 56.048 -0.308 0.000 1.205 112 H CB 0.742 30.154 29.762 -0.584 0.000 1.454 112 H HN 0.260 nan 8.280 nan 0.000 0.503 113 L N 2.377 123.564 121.223 -0.061 0.000 2.892 113 L HA 0.251 4.590 4.340 -0.002 0.000 0.251 113 L C -1.700 175.200 176.870 0.050 0.000 1.339 113 L CA -1.678 53.175 54.840 0.021 0.000 0.900 113 L CB 1.326 43.422 42.059 0.062 0.000 1.246 113 L HN -0.086 nan 8.230 nan 0.000 0.524 114 P HA -0.195 nan 4.420 nan 0.000 0.216 114 P C 1.472 178.818 177.300 0.077 0.000 1.153 114 P CA 1.673 64.796 63.100 0.037 0.000 0.858 114 P CB 0.426 32.128 31.700 0.003 0.000 0.789 115 A N 0.344 123.202 122.820 0.062 0.000 1.970 115 A HA -0.121 4.197 4.320 -0.002 0.000 0.216 115 A C 1.997 179.625 177.584 0.073 0.000 1.170 115 A CA 1.154 53.226 52.037 0.058 0.000 0.645 115 A CB -0.688 18.336 19.000 0.041 0.000 0.816 115 A HN 0.228 nan 8.150 nan 0.000 0.447 116 E N -1.173 119.085 120.200 0.095 0.000 2.385 116 E HA -0.003 4.346 4.350 -0.002 0.000 0.194 116 E C 0.173 176.852 176.600 0.132 0.000 1.013 116 E CA -0.041 56.418 56.400 0.099 0.000 0.866 116 E CB -0.426 29.331 29.700 0.096 0.000 0.832 116 E HN 0.505 nan 8.360 nan 0.000 0.500 117 F N 4.414 124.375 119.950 0.018 0.000 2.666 117 F HA 0.088 4.614 4.527 -0.001 0.000 0.362 117 F C 0.445 176.273 175.800 0.047 0.000 1.190 117 F CA -0.374 57.639 58.000 0.021 0.000 1.328 117 F CB -0.392 38.596 39.000 -0.020 0.000 1.682 117 F HN -0.191 nan 8.300 nan 0.000 0.623 118 T N 0.254 114.756 114.554 -0.086 0.000 2.816 118 T HA 0.290 4.639 4.350 -0.002 0.000 0.282 118 T C -1.557 173.047 174.700 -0.159 0.000 0.993 118 T CA -1.636 60.422 62.100 -0.070 0.000 0.994 118 T CB 1.247 70.095 68.868 -0.033 0.000 1.025 118 T HN 0.059 nan 8.240 nan 0.000 0.529 119 P HA -0.077 nan 4.420 nan 0.000 0.215 119 P C 1.715 178.945 177.300 -0.116 0.000 1.157 119 P CA 1.734 64.777 63.100 -0.095 0.000 0.874 119 P CB -0.358 31.307 31.700 -0.057 0.000 0.790 120 A N -0.854 121.916 122.820 -0.083 0.000 1.933 120 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 120 A C 2.344 179.886 177.584 -0.069 0.000 1.175 120 A CA 1.766 53.763 52.037 -0.066 0.000 0.628 120 A CB -1.656 17.319 19.000 -0.042 0.000 0.814 120 A HN 0.044 nan 8.150 nan 0.000 0.444 121 V N -0.645 119.212 119.914 -0.094 0.000 2.379 121 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 121 V C 2.382 178.400 176.094 -0.127 0.000 1.044 121 V CA 2.151 64.397 62.300 -0.091 0.000 1.036 121 V CB -1.004 30.768 31.823 -0.084 0.000 0.664 121 V HN 0.862 nan 8.190 nan 0.000 0.453 122 H N 0.298 119.079 119.070 -0.482 0.000 2.319 122 H HA -0.215 4.340 4.556 -0.002 0.000 0.299 122 H C 2.247 177.478 175.328 -0.161 0.000 1.092 122 H CA 1.553 57.268 56.048 -0.555 0.000 1.302 122 H CB 0.091 29.416 29.762 -0.728 0.000 1.373 122 H HN 0.420 nan 8.280 nan 0.000 0.497 123 A N 0.077 122.876 122.820 -0.035 0.000 1.902 123 A HA -0.171 4.147 4.320 -0.002 0.000 0.217 123 A C 2.604 180.212 177.584 0.040 0.000 1.181 123 A CA 1.788 53.803 52.037 -0.037 0.000 0.623 123 A CB -0.793 18.160 19.000 -0.079 0.000 0.818 123 A HN 0.499 nan 8.150 nan 0.000 0.443 124 S N -0.254 115.467 115.700 0.035 0.000 2.368 124 S HA -0.082 4.386 4.470 -0.002 0.000 0.225 124 S C 1.833 176.513 174.600 0.133 0.000 1.030 124 S CA 1.410 59.647 58.200 0.061 0.000 0.999 124 S CB -0.434 62.781 63.200 0.026 0.000 0.844 124 S HN 0.487 nan 8.310 nan 0.000 0.459 125 L N 1.036 122.355 121.223 0.160 0.000 2.083 125 L HA -0.163 4.175 4.340 -0.002 0.000 0.209 125 L C 2.336 179.375 176.870 0.282 0.000 1.083 125 L CA 1.465 56.466 54.840 0.267 0.000 0.752 125 L CB -0.472 41.761 42.059 0.289 0.000 0.899 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 D N -0.104 120.440 120.400 0.240 0.000 2.117 126 D HA -0.201 4.438 4.640 -0.002 0.000 0.197 126 D C 2.176 178.554 176.300 0.131 0.000 0.987 126 D CA 1.335 55.456 54.000 0.201 0.000 0.829 126 D CB 0.190 41.114 40.800 0.206 0.000 0.961 126 D HN 0.097 nan 8.370 nan 0.000 0.460 127 K N -0.817 119.655 120.400 0.120 0.000 2.057 127 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 127 K C 2.018 178.677 176.600 0.098 0.000 1.049 127 K CA 0.953 57.290 56.287 0.083 0.000 0.931 127 K CB -0.343 32.200 32.500 0.073 0.000 0.714 127 K HN 0.193 nan 8.250 nan 0.000 0.440 128 F N 1.955 121.910 119.950 0.007 0.000 2.095 128 F HA -0.193 4.332 4.527 -0.003 0.000 0.298 128 F C 1.673 177.459 175.800 -0.023 0.000 1.104 128 F CA 1.448 59.439 58.000 -0.015 0.000 1.232 128 F CB -0.293 38.698 39.000 -0.016 0.000 0.987 128 F HN -0.109 nan 8.300 nan 0.000 0.475 129 L N -0.073 121.046 121.223 -0.172 0.000 2.141 129 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 129 L C 2.761 179.511 176.870 -0.199 0.000 1.094 129 L CA 0.981 55.657 54.840 -0.274 0.000 0.763 129 L CB -1.173 40.860 42.059 -0.044 0.000 0.908 129 L HN 0.271 nan 8.230 nan 0.000 0.437 130 A N -0.533 122.224 122.820 -0.106 0.000 1.930 130 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 130 A C 2.503 179.999 177.584 -0.146 0.000 1.175 130 A CA 1.891 53.871 52.037 -0.095 0.000 0.627 130 A CB -0.439 18.534 19.000 -0.045 0.000 0.815 130 A HN 0.377 nan 8.150 nan 0.000 0.443 131 S N -0.363 115.241 115.700 -0.161 0.000 2.368 131 S HA -0.100 4.368 4.470 -0.002 0.000 0.224 131 S C 1.857 176.317 174.600 -0.233 0.000 1.029 131 S CA 1.269 59.373 58.200 -0.161 0.000 0.988 131 S CB -0.449 62.687 63.200 -0.107 0.000 0.838 131 S HN 0.318 nan 8.310 nan 0.000 0.462 132 V N 1.957 121.656 119.914 -0.358 0.000 2.343 132 V HA -0.166 3.953 4.120 -0.002 0.000 0.247 132 V C 2.447 178.372 176.094 -0.283 0.000 1.051 132 V CA 1.895 63.978 62.300 -0.361 0.000 1.036 132 V CB -0.869 30.636 31.823 -0.530 0.000 0.654 132 V HN 0.437 nan 8.190 nan 0.000 0.451 133 S N -0.533 115.011 115.700 -0.260 0.000 2.382 133 S HA -0.195 4.273 4.470 -0.002 0.000 0.228 133 S C 2.059 176.393 174.600 -0.443 0.000 1.027 133 S CA 1.881 59.888 58.200 -0.321 0.000 0.991 133 S CB -0.375 62.720 63.200 -0.175 0.000 0.823 133 S HN 0.687 nan 8.310 nan 0.000 0.469 134 T N 2.037 116.406 114.554 -0.308 0.000 2.777 134 T HA -0.041 4.307 4.350 -0.002 0.000 0.266 134 T C 1.953 176.489 174.700 -0.273 0.000 1.040 134 T CA 1.108 63.040 62.100 -0.280 0.000 1.141 134 T CB -0.380 68.377 68.868 -0.186 0.000 0.868 134 T HN 0.183 nan 8.240 nan 0.000 0.444 135 V N 1.759 121.534 119.914 -0.233 0.000 2.261 135 V HA -0.118 4.001 4.120 -0.002 0.000 0.246 135 V C 2.438 178.405 176.094 -0.212 0.000 1.047 135 V CA 1.509 63.699 62.300 -0.183 0.000 1.015 135 V CB -0.696 31.040 31.823 -0.145 0.000 0.642 135 V HN 0.462 nan 8.190 nan 0.000 0.446 136 L N -0.522 120.521 121.223 -0.300 0.000 2.450 136 L HA -0.130 4.209 4.340 -0.002 0.000 0.224 136 L C 2.089 178.749 176.870 -0.350 0.000 1.149 136 L CA 1.455 56.101 54.840 -0.323 0.000 0.816 136 L CB -0.527 41.274 42.059 -0.430 0.000 0.932 136 L HN 0.345 nan 8.230 nan 0.000 0.449 137 T N -2.196 112.053 114.554 -0.509 0.000 3.040 137 T HA 0.020 4.369 4.350 -0.002 0.000 0.266 137 T C 1.777 176.239 174.700 -0.396 0.000 1.005 137 T CA 0.668 62.330 62.100 -0.730 0.000 0.906 137 T CB 0.276 68.529 68.868 -1.026 0.000 1.082 137 T HN 0.428 nan 8.240 nan 0.000 0.531 138 S N 1.430 117.006 115.700 -0.206 0.000 2.447 138 S HA 0.008 4.476 4.470 -0.002 0.000 0.233 138 S C 1.453 176.045 174.600 -0.014 0.000 1.006 138 S CA 0.705 58.839 58.200 -0.110 0.000 0.957 138 S CB -0.296 62.847 63.200 -0.095 0.000 0.773 138 S HN 0.423 nan 8.310 nan 0.000 0.507 139 K N -0.360 120.070 120.400 0.049 0.000 2.437 139 K HA 0.244 4.563 4.320 -0.002 0.000 0.205 139 K C 0.296 176.944 176.600 0.079 0.000 1.026 139 K CA -0.253 56.062 56.287 0.046 0.000 1.153 139 K CB -0.040 32.455 32.500 -0.008 0.000 0.863 139 K HN 0.239 nan 8.250 nan 0.000 0.502 140 Y N 2.166 122.401 120.300 -0.108 0.000 2.333 140 Y HA -0.175 4.374 4.550 -0.002 0.000 0.290 140 Y C 0.992 176.869 175.900 -0.039 0.000 1.144 140 Y CA 0.831 58.879 58.100 -0.086 0.000 1.228 140 Y CB 0.038 38.457 38.460 -0.069 0.000 0.985 140 Y HN 0.160 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.571 120.500 0.119 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.143 56.100 0.072 0.000 0.921 141 R CB 0.000 30.344 30.300 0.073 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535