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 1gtp_1_D DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 S N -1.145 114.560 115.700 0.009 0.000 6.462 2 S HA 0.139 nan 4.470 nan 0.000 0.096 2 S C -1.099 173.510 174.600 0.015 0.000 1.299 2 S CA 0.229 58.436 58.200 0.012 0.000 1.233 2 S CB 0.766 63.970 63.200 0.006 0.000 1.853 2 S HN -0.344 7.970 8.310 0.007 0.000 0.591 3 L N 2.601 123.824 121.223 0.001 0.000 2.331 3 L HA 0.285 nan 4.340 nan 0.000 0.275 3 L C -0.432 176.427 176.870 -0.019 0.000 1.022 3 L CA -0.430 54.406 54.840 -0.008 0.000 0.812 3 L CB 1.553 43.586 42.059 -0.043 0.000 1.257 3 L HN -0.069 8.156 8.230 -0.008 0.000 0.435 4 S N 2.097 117.788 115.700 -0.016 0.000 2.624 4 S HA 0.151 nan 4.470 nan 0.000 0.263 4 S C 0.667 175.236 174.600 -0.051 0.000 1.287 4 S CA -0.768 57.423 58.200 -0.015 0.000 0.990 4 S CB 1.541 64.754 63.200 0.022 0.000 0.950 4 S HN 0.094 8.402 8.310 -0.004 0.000 0.561 5 K N 2.382 122.760 120.400 -0.036 0.000 2.063 5 K HA -0.374 nan 4.320 nan 0.000 0.208 5 K C 2.313 178.864 176.600 -0.081 0.000 1.048 5 K CA 3.520 59.778 56.287 -0.048 0.000 0.928 5 K CB -0.236 32.248 32.500 -0.026 0.000 0.713 5 K HN 0.681 8.921 8.250 -0.017 0.000 0.442 6 E N -1.177 118.981 120.200 -0.070 0.000 2.031 6 E HA -0.285 nan 4.350 nan 0.000 0.193 6 E C 2.001 178.374 176.600 -0.379 0.000 0.994 6 E CA 3.041 59.377 56.400 -0.107 0.000 0.800 6 E CB -0.880 28.858 29.700 0.063 0.000 0.752 6 E HN 0.160 8.492 8.360 -0.029 0.010 0.447 7 A N -1.019 121.498 122.820 -0.504 0.000 1.917 7 A HA -0.325 nan 4.320 nan 0.000 0.219 7 A C 2.109 179.416 177.584 -0.461 0.000 1.182 7 A CA 2.998 54.585 52.037 -0.750 0.000 0.633 7 A CB -0.933 17.869 19.000 -0.329 0.000 0.819 7 A HN -0.451 7.539 8.150 -0.266 0.000 0.448 8 A N -1.468 121.189 122.820 -0.273 0.000 1.858 8 A HA -0.308 nan 4.320 nan 0.000 0.216 8 A C 2.000 179.483 177.584 -0.168 0.000 1.190 8 A CA 2.993 54.916 52.037 -0.189 0.000 0.617 8 A CB -0.798 18.132 19.000 -0.116 0.000 0.827 8 A HN -0.199 7.820 8.150 -0.218 0.000 0.443 9 L N -1.529 119.603 121.223 -0.152 0.000 1.971 9 L HA -0.519 nan 4.340 nan 0.000 0.215 9 L C 2.262 179.067 176.870 -0.107 0.000 1.072 9 L CA 3.438 58.212 54.840 -0.111 0.000 0.758 9 L CB -0.473 41.538 42.059 -0.081 0.000 0.889 9 L HN -0.042 8.097 8.230 -0.153 0.000 0.433 10 V N -1.363 118.475 119.914 -0.128 0.000 2.282 10 V HA -0.565 nan 4.120 nan 0.000 0.249 10 V C 1.999 178.107 176.094 0.024 0.000 1.057 10 V CA 4.642 66.934 62.300 -0.014 0.000 1.032 10 V CB -1.066 30.769 31.823 0.020 0.000 0.645 10 V HN 0.159 8.225 8.190 -0.208 0.000 0.447 11 H N -0.410 118.502 119.070 -0.264 0.000 2.319 11 H HA -0.439 nan 4.556 nan 0.000 0.299 11 H C 1.940 177.159 175.328 -0.181 0.000 1.092 11 H CA 3.753 59.566 56.048 -0.391 0.000 1.302 11 H CB -0.129 29.077 29.762 -0.927 0.000 1.373 11 H HN -0.032 8.110 8.280 -0.230 0.000 0.497 12 E N -0.835 119.181 120.200 -0.307 0.000 2.051 12 E HA -0.479 nan 4.350 nan 0.000 0.192 12 E C 2.281 178.767 176.600 -0.190 0.000 0.991 12 E CA 3.025 59.255 56.400 -0.284 0.000 0.799 12 E CB -0.143 29.459 29.700 -0.164 0.000 0.748 12 E HN 0.004 8.247 8.360 -0.195 0.000 0.449 13 A N -0.065 122.687 122.820 -0.114 0.000 1.892 13 A HA -0.294 nan 4.320 nan 0.000 0.218 13 A C 2.216 179.765 177.584 -0.058 0.000 1.188 13 A CA 3.246 55.243 52.037 -0.066 0.000 0.631 13 A CB -0.789 18.192 19.000 -0.032 0.000 0.822 13 A HN 0.157 8.245 8.150 -0.104 0.000 0.447 14 L N -2.434 118.766 121.223 -0.038 0.000 1.994 14 L HA -0.449 nan 4.340 nan 0.000 0.208 14 L C 2.385 179.227 176.870 -0.047 0.000 1.071 14 L CA 3.241 58.079 54.840 -0.003 0.000 0.745 14 L CB -0.443 41.688 42.059 0.120 0.000 0.892 14 L HN -0.034 8.182 8.230 -0.022 0.000 0.431 15 V N -1.215 118.615 119.914 -0.141 0.000 2.332 15 V HA -0.449 nan 4.120 nan 0.000 0.248 15 V C 2.355 178.393 176.094 -0.094 0.000 1.055 15 V CA 3.545 65.758 62.300 -0.145 0.000 1.038 15 V CB -1.249 30.404 31.823 -0.283 0.000 0.651 15 V HN -0.059 7.990 8.190 -0.234 0.000 0.450 16 A N 0.240 123.001 122.820 -0.098 0.000 1.883 16 A HA -0.256 nan 4.320 nan 0.000 0.217 16 A C 1.594 179.152 177.584 -0.044 0.000 1.186 16 A CA 2.851 54.848 52.037 -0.066 0.000 0.624 16 A CB -0.252 18.709 19.000 -0.065 0.000 0.822 16 A HN 0.365 8.440 8.150 -0.125 0.000 0.444 17 R N -2.948 117.529 120.500 -0.039 0.000 2.276 17 R HA 0.018 nan 4.340 nan 0.000 0.203 17 R C 0.025 176.314 176.300 -0.018 0.000 1.017 17 R CA -0.533 55.552 56.100 -0.026 0.000 1.010 17 R CB -0.097 30.188 30.300 -0.024 0.000 0.900 17 R HN -0.096 8.146 8.270 -0.045 0.000 0.469 18 G N -2.986 105.803 108.800 -0.019 0.000 2.198 18 G HA2 -0.304 nan 3.960 nan 0.000 0.257 18 G HA3 -0.304 nan 3.960 nan 0.000 0.257 18 G C -0.036 174.868 174.900 0.006 0.000 1.042 18 G CA 0.506 45.602 45.100 -0.007 0.000 0.791 18 G HN -0.652 7.426 8.290 -0.030 0.194 0.502 19 L N -2.368 118.860 121.223 0.009 0.000 2.728 19 L HA 0.201 nan 4.340 nan 0.000 0.238 19 L C -0.808 176.095 176.870 0.055 0.000 1.143 19 L CA -0.942 53.909 54.840 0.019 0.000 0.937 19 L CB 0.302 42.359 42.059 -0.004 0.000 1.225 19 L HN -0.107 8.103 8.230 0.000 0.020 0.507 20 E N -1.659 118.588 120.200 0.079 0.000 2.392 20 E HA -0.053 nan 4.350 nan 0.000 0.259 20 E C -0.065 176.613 176.600 0.130 0.000 1.108 20 E CA -0.290 56.203 56.400 0.154 0.000 0.916 20 E CB 1.226 31.032 29.700 0.177 0.000 0.989 20 E HN -0.581 7.748 8.360 0.050 0.061 0.432 21 T N 4.310 118.959 114.554 0.159 0.000 2.916 21 T HA 0.157 nan 4.350 nan 0.000 0.303 21 T C -1.847 172.903 174.700 0.082 0.000 1.025 21 T CA -0.465 61.693 62.100 0.097 0.000 1.142 21 T CB -0.197 68.715 68.868 0.073 0.000 0.947 21 T HN 0.233 8.609 8.240 0.227 0.000 0.544 22 P HA -0.086 nan 4.420 nan 0.000 0.252 22 P C -1.459 175.862 177.300 0.035 0.000 1.183 22 P CA 0.490 63.615 63.100 0.041 0.000 0.973 22 P CB -0.299 31.418 31.700 0.029 0.000 0.990 23 L N 2.757 124.012 121.223 0.053 0.000 2.354 23 L HA 0.322 nan 4.340 nan 0.000 0.269 23 L C -0.233 176.662 176.870 0.041 0.000 1.005 23 L CA -0.695 54.173 54.840 0.047 0.000 0.819 23 L CB 2.353 44.458 42.059 0.077 0.000 1.311 23 L HN -0.081 8.191 8.230 0.069 0.000 0.423 24 R N 2.903 123.417 120.500 0.024 0.000 2.589 24 R HA 0.435 nan 4.340 nan 0.000 0.293 24 R C -1.978 174.332 176.300 0.016 0.000 0.963 24 R CA -2.639 53.471 56.100 0.015 0.000 0.905 24 R CB 0.582 30.883 30.300 0.001 0.000 1.144 24 R HN 0.195 8.476 8.270 0.018 0.000 0.459 25 P HA 0.093 nan 4.420 nan 0.000 0.269 25 P C -2.010 175.286 177.300 -0.006 0.000 1.209 25 P CA -1.057 62.048 63.100 0.009 0.000 0.776 25 P CB -0.070 31.631 31.700 0.003 0.000 0.876 26 P HA -0.042 nan 4.420 nan 0.000 0.257 26 P C -0.176 177.098 177.300 -0.043 0.000 1.189 26 P CA 0.060 63.160 63.100 -0.001 0.000 0.780 26 P CB 0.410 32.122 31.700 0.020 0.000 0.772 27 V N 3.863 123.737 119.914 -0.067 0.000 2.380 27 V HA -0.215 nan 4.120 nan 0.000 0.251 27 V C 0.643 176.470 176.094 -0.445 0.000 1.063 27 V CA 1.679 63.856 62.300 -0.204 0.000 1.055 27 V CB -0.345 31.403 31.823 -0.125 0.000 0.657 27 V HN 0.382 8.555 8.190 -0.028 0.000 0.455 28 H N -3.981 115.102 119.070 0.022 0.000 3.085 28 H HA 0.181 nan 4.556 nan 0.000 0.356 28 H C -1.361 173.981 175.328 0.024 0.000 1.178 28 H CA -1.259 54.802 56.048 0.021 0.000 1.214 28 H CB 2.367 32.142 29.762 0.022 0.000 1.881 28 H HN -0.506 7.771 8.280 0.035 0.023 0.538 29 E N 3.778 124.073 120.200 0.157 0.000 2.059 29 E HA -0.047 nan 4.350 nan 0.000 0.262 29 E C -0.735 175.917 176.600 0.087 0.000 1.230 29 E CA 0.500 56.956 56.400 0.094 0.000 0.951 29 E CB -0.419 29.323 29.700 0.070 0.000 1.038 29 E HN 0.201 8.666 8.360 0.175 0.000 0.425 30 M N 4.653 124.302 119.600 0.082 0.000 2.472 30 M HA 0.110 nan 4.480 nan 0.000 0.331 30 M C -0.509 175.824 176.300 0.056 0.000 1.170 30 M CA -0.776 54.565 55.300 0.068 0.000 1.009 30 M CB 2.128 34.774 32.600 0.077 0.000 1.672 30 M HN -0.258 8.081 8.290 0.081 0.000 0.453 31 D N 2.332 122.761 120.400 0.048 0.000 2.341 31 D HA 0.079 nan 4.640 nan 0.000 0.245 31 D C 0.636 176.966 176.300 0.050 0.000 1.106 31 D CA 0.394 54.419 54.000 0.043 0.000 0.905 31 D CB 0.994 41.815 40.800 0.035 0.000 1.202 31 D HN 0.071 8.468 8.370 0.045 0.000 0.426 32 N N 2.410 121.139 118.700 0.049 0.000 2.272 32 N HA -0.379 nan 4.740 nan 0.000 0.185 32 N C 1.754 177.298 175.510 0.057 0.000 1.014 32 N CA 3.263 56.347 53.050 0.057 0.000 0.870 32 N CB -0.193 38.325 38.487 0.053 0.000 0.975 32 N HN 0.570 8.976 8.380 0.045 0.000 0.433 33 E N -1.922 118.306 120.200 0.047 0.000 2.051 33 E HA -0.310 nan 4.350 nan 0.000 0.192 33 E C 2.250 178.882 176.600 0.052 0.000 0.991 33 E CA 3.987 60.413 56.400 0.044 0.000 0.799 33 E CB -0.446 29.272 29.700 0.031 0.000 0.748 33 E HN 0.606 8.964 8.360 0.041 0.026 0.449 34 T N -2.869 111.715 114.554 0.050 0.000 2.821 34 T HA -0.142 nan 4.350 nan 0.000 0.267 34 T C 2.137 176.878 174.700 0.069 0.000 1.046 34 T CA 3.316 65.447 62.100 0.053 0.000 1.139 34 T CB -0.744 68.151 68.868 0.045 0.000 0.871 34 T HN -0.552 7.630 8.240 0.046 0.086 0.454 35 R N 1.570 122.115 120.500 0.075 0.000 2.081 35 R HA -0.362 nan 4.340 nan 0.000 0.235 35 R C 2.231 178.592 176.300 0.102 0.000 1.131 35 R CA 3.827 59.982 56.100 0.092 0.000 0.960 35 R CB -0.187 30.168 30.300 0.092 0.000 0.856 35 R HN -0.075 8.236 8.270 0.069 0.000 0.436 36 K N -0.417 120.038 120.400 0.093 0.000 2.032 36 K HA -0.371 nan 4.320 nan 0.000 0.209 36 K C 2.457 179.113 176.600 0.095 0.000 1.048 36 K CA 3.464 59.807 56.287 0.095 0.000 0.927 36 K CB -0.244 32.307 32.500 0.086 0.000 0.712 36 K HN 0.203 8.503 8.250 0.084 0.000 0.441 37 S N 0.198 115.955 115.700 0.094 0.000 2.370 37 S HA -0.324 nan 4.470 nan 0.000 0.226 37 S C 2.314 176.951 174.600 0.062 0.000 1.033 37 S CA 3.235 61.489 58.200 0.091 0.000 1.011 37 S CB -0.299 62.950 63.200 0.081 0.000 0.852 37 S HN -0.263 8.098 8.310 0.086 0.000 0.457 38 L N 2.009 123.282 121.223 0.083 0.000 2.046 38 L HA -0.331 nan 4.340 nan 0.000 0.208 38 L C 2.182 179.170 176.870 0.197 0.000 1.077 38 L CA 3.015 57.923 54.840 0.113 0.000 0.747 38 L CB -0.342 41.807 42.059 0.150 0.000 0.896 38 L HN -0.085 8.197 8.230 0.086 0.000 0.432 39 I N -0.981 119.694 120.570 0.175 0.000 2.179 39 I HA -0.617 nan 4.170 nan 0.000 0.242 39 I C 1.687 177.855 176.117 0.085 0.000 1.088 39 I CA 4.118 65.521 61.300 0.172 0.000 1.357 39 I CB -0.476 37.606 38.000 0.137 0.000 1.051 39 I HN 0.175 8.469 8.210 0.141 0.000 0.409 40 A N -1.204 121.619 122.820 0.006 0.000 1.940 40 A HA -0.321 nan 4.320 nan 0.000 0.219 40 A C 2.127 179.636 177.584 -0.124 0.000 1.176 40 A CA 3.431 55.399 52.037 -0.115 0.000 0.631 40 A CB -1.068 17.812 19.000 -0.199 0.000 0.814 40 A HN 0.598 8.661 8.150 0.033 0.107 0.446 41 G N -1.885 106.864 108.800 -0.085 0.000 2.433 41 G HA2 -0.371 nan 3.960 nan 0.000 0.216 41 G HA3 -0.371 nan 3.960 nan 0.000 0.216 41 G C 1.364 176.178 174.900 -0.144 0.000 1.186 41 G CA 2.127 47.144 45.100 -0.138 0.000 0.779 41 G HN -0.053 8.127 8.290 -0.042 0.085 0.543 42 H N 2.706 121.760 119.070 -0.026 0.000 2.387 42 H HA -0.211 nan 4.556 nan 0.000 0.299 42 H C 2.617 177.931 175.328 -0.023 0.000 1.099 42 H CA 3.921 59.962 56.048 -0.013 0.000 1.315 42 H CB -0.027 29.741 29.762 0.010 0.000 1.380 42 H HN -0.307 7.974 8.280 0.002 0.000 0.513 43 M N -1.391 118.250 119.600 0.068 0.000 2.175 43 M HA -0.236 nan 4.480 nan 0.000 0.264 43 M C 2.333 178.617 176.300 -0.027 0.000 1.063 43 M CA 1.982 57.285 55.300 0.006 0.000 1.119 43 M CB -1.418 31.148 32.600 -0.056 0.000 1.377 43 M HN 0.336 8.664 8.290 0.069 0.003 0.415 44 T N 3.012 117.529 114.554 -0.062 0.000 2.684 44 T HA -0.370 nan 4.350 nan 0.000 0.267 44 T C 2.269 176.945 174.700 -0.040 0.000 1.036 44 T CA 5.317 67.375 62.100 -0.069 0.000 1.148 44 T CB -0.758 68.052 68.868 -0.096 0.000 0.863 44 T HN 0.217 8.331 8.240 -0.081 0.077 0.436 45 E N 1.004 121.183 120.200 -0.035 0.000 2.051 45 E HA -0.301 nan 4.350 nan 0.000 0.192 45 E C 2.301 178.903 176.600 0.003 0.000 0.991 45 E CA 2.870 59.259 56.400 -0.018 0.000 0.799 45 E CB -0.676 29.013 29.700 -0.018 0.000 0.748 45 E HN -0.377 7.955 8.360 -0.048 0.000 0.449 46 I N 0.440 121.021 120.570 0.019 0.000 2.127 46 I HA -0.571 nan 4.170 nan 0.000 0.241 46 I C 2.155 178.280 176.117 0.013 0.000 1.075 46 I CA 3.917 65.232 61.300 0.025 0.000 1.334 46 I CB -0.210 37.814 38.000 0.039 0.000 1.040 46 I HN -0.084 8.079 8.210 0.028 0.064 0.405 47 M N -1.856 117.746 119.600 0.003 0.000 2.149 47 M HA -0.548 nan 4.480 nan 0.000 0.261 47 M C 2.383 178.681 176.300 -0.002 0.000 1.064 47 M CA 4.280 59.579 55.300 -0.002 0.000 1.102 47 M CB -0.375 32.217 32.600 -0.013 0.000 1.369 47 M HN 0.063 8.352 8.290 -0.001 0.000 0.408 48 Q N -0.883 118.913 119.800 -0.006 0.000 2.119 48 Q HA -0.252 nan 4.340 nan 0.000 0.201 48 Q C 3.278 179.278 176.000 -0.000 0.000 0.972 48 Q CA 2.904 58.703 55.803 -0.006 0.000 0.847 48 Q CB -0.071 28.661 28.738 -0.011 0.000 0.903 48 Q HN -0.241 7.949 8.270 -0.010 0.074 0.433 49 L N -0.086 121.139 121.223 0.004 0.000 2.191 49 L HA -0.292 nan 4.340 nan 0.000 0.212 49 L C 1.519 178.394 176.870 0.008 0.000 1.103 49 L CA 2.824 57.668 54.840 0.007 0.000 0.769 49 L CB -0.050 42.016 42.059 0.011 0.000 0.908 49 L HN 0.073 8.225 8.230 0.004 0.080 0.438 50 L N -4.799 116.429 121.223 0.009 0.000 2.599 50 L HA -0.050 nan 4.340 nan 0.000 0.230 50 L C -0.102 176.773 176.870 0.007 0.000 1.141 50 L CA 0.134 54.980 54.840 0.010 0.000 0.877 50 L CB -0.066 42.001 42.059 0.013 0.000 1.009 50 L HN -0.441 7.668 8.230 0.008 0.126 0.447 51 N N -3.758 114.945 118.700 0.004 0.000 2.776 51 N HA -0.333 nan 4.740 nan 0.000 0.250 51 N C -0.573 174.938 175.510 0.001 0.000 1.112 51 N CA 1.226 54.277 53.050 0.002 0.000 0.733 51 N CB -1.518 36.971 38.487 0.003 0.000 1.097 51 N HN -0.089 8.067 8.380 0.004 0.226 0.558 52 L N -0.565 120.658 121.223 0.001 0.000 2.380 52 L HA 0.039 nan 4.340 nan 0.000 0.273 52 L C 0.147 177.015 176.870 -0.003 0.000 1.138 52 L CA -0.091 54.749 54.840 -0.001 0.000 0.832 52 L CB 0.437 42.496 42.059 -0.001 0.000 1.124 52 L HN -0.534 7.669 8.230 0.001 0.027 0.454 53 D N 3.891 124.290 120.400 -0.002 0.000 2.455 53 D HA -0.013 nan 4.640 nan 0.000 0.234 53 D C 0.797 177.095 176.300 -0.004 0.000 1.224 53 D CA -0.775 53.223 54.000 -0.003 0.000 0.999 53 D CB -0.643 40.156 40.800 -0.001 0.000 1.072 53 D HN 0.301 8.670 8.370 -0.001 0.000 0.514 54 L N 4.397 125.616 121.223 -0.006 0.000 2.642 54 L HA -0.214 nan 4.340 nan 0.000 0.236 54 L C 0.448 177.317 176.870 -0.003 0.000 1.169 54 L CA 1.507 56.342 54.840 -0.008 0.000 0.851 54 L CB -0.756 41.295 42.059 -0.014 0.000 0.968 54 L HN -0.120 8.081 8.230 -0.007 0.024 0.453 55 A N -2.088 120.731 122.820 -0.002 0.000 2.169 55 A HA -0.060 nan 4.320 nan 0.000 0.212 55 A C 0.242 177.827 177.584 0.002 0.000 1.153 55 A CA 0.022 52.059 52.037 0.001 0.000 0.756 55 A CB 0.481 19.481 19.000 0.000 0.000 0.813 55 A HN -0.595 7.706 8.150 -0.002 -0.152 0.471 56 D N -0.179 120.221 120.400 0.001 0.000 2.425 56 D HA -0.113 nan 4.640 nan 0.000 0.247 56 D C 1.030 177.332 176.300 0.002 0.000 1.147 56 D CA 0.503 54.504 54.000 0.001 0.000 0.879 56 D CB 1.741 42.541 40.800 -0.000 0.000 1.179 56 D HN -0.636 7.689 8.370 -0.000 0.045 0.456 57 D N 6.190 126.591 120.400 0.002 0.000 2.158 57 D HA -0.382 nan 4.640 nan 0.000 0.197 57 D C 1.552 177.855 176.300 0.003 0.000 0.995 57 D CA 3.348 57.350 54.000 0.003 0.000 0.846 57 D CB -0.376 40.425 40.800 0.001 0.000 0.941 57 D HN 0.459 8.830 8.370 0.001 0.000 0.456 58 S N -0.414 115.287 115.700 0.001 0.000 2.387 58 S HA -0.145 nan 4.470 nan 0.000 0.226 58 S C 1.690 176.291 174.600 0.001 0.000 1.026 58 S CA 2.775 60.975 58.200 0.000 0.000 0.972 58 S CB 0.207 63.406 63.200 -0.002 0.000 0.814 58 S HN -0.609 7.852 8.310 0.001 -0.150 0.477 59 L N 0.450 121.673 121.223 0.000 0.000 2.307 59 L HA -0.098 nan 4.340 nan 0.000 0.211 59 L C 2.396 179.266 176.870 0.000 0.000 1.099 59 L CA 1.380 56.219 54.840 -0.002 0.000 0.816 59 L CB -0.075 41.982 42.059 -0.004 0.000 0.952 59 L HN -0.771 7.611 8.230 0.000 -0.152 0.455 60 M N 0.995 120.600 119.600 0.007 0.000 2.113 60 M HA -0.518 nan 4.480 nan 0.000 0.255 60 M C 1.098 177.423 176.300 0.041 0.000 1.073 60 M CA 4.011 59.322 55.300 0.018 0.000 1.091 60 M CB 0.026 32.639 32.600 0.022 0.000 1.309 60 M HN 0.123 8.417 8.290 0.006 0.000 0.407 61 E N -5.075 115.155 120.200 0.051 0.000 2.489 61 E HA 0.008 nan 4.350 nan 0.000 0.193 61 E C 1.502 178.139 176.600 0.063 0.000 1.057 61 E CA 0.623 57.081 56.400 0.098 0.000 0.866 61 E CB -0.087 29.654 29.700 0.068 0.000 0.916 61 E HN 0.209 8.588 8.360 0.032 0.000 0.500 62 T N 3.247 117.807 114.554 0.010 0.000 2.665 62 T HA -0.149 nan 4.350 nan 0.000 0.268 62 T C -0.658 174.008 174.700 -0.057 0.000 1.035 62 T CA 6.674 68.761 62.100 -0.020 0.000 1.151 62 T CB -2.335 66.517 68.868 -0.026 0.000 0.862 62 T HN -0.140 7.938 8.240 0.006 0.166 0.438 63 P HA -0.232 nan 4.420 nan 0.000 0.216 63 P C 1.850 179.036 177.300 -0.191 0.000 1.153 63 P CA 3.675 66.667 63.100 -0.180 0.000 0.858 63 P CB -0.188 31.356 31.700 -0.260 0.000 0.789 64 H N -2.371 116.670 119.070 -0.048 0.000 2.326 64 H HA -0.188 nan 4.556 nan 0.000 0.301 64 H C 2.626 177.918 175.328 -0.060 0.000 1.081 64 H CA 4.263 60.285 56.048 -0.044 0.000 1.334 64 H CB -0.094 29.651 29.762 -0.029 0.000 1.385 64 H HN -0.734 7.458 8.280 -0.123 0.014 0.504 65 R N -0.283 120.253 120.500 0.061 0.000 2.091 65 R HA -0.409 nan 4.340 nan 0.000 0.238 65 R C 2.588 178.848 176.300 -0.066 0.000 1.136 65 R CA 3.820 59.919 56.100 -0.002 0.000 0.959 65 R CB -0.251 30.044 30.300 -0.009 0.000 0.856 65 R HN 0.000 8.316 8.270 0.077 0.000 0.437 66 I N -0.776 119.715 120.570 -0.131 0.000 2.179 66 I HA -0.498 nan 4.170 nan 0.000 0.242 66 I C 1.416 177.292 176.117 -0.402 0.000 1.088 66 I CA 3.759 64.882 61.300 -0.296 0.000 1.357 66 I CB -0.320 37.470 38.000 -0.350 0.000 1.051 66 I HN 0.297 8.444 8.210 -0.105 0.000 0.409 67 A N -0.726 121.945 122.820 -0.248 0.000 1.892 67 A HA -0.434 nan 4.320 nan 0.000 0.218 67 A C 1.592 179.167 177.584 -0.016 0.000 1.188 67 A CA 3.504 55.464 52.037 -0.127 0.000 0.631 67 A CB -1.090 17.894 19.000 -0.025 0.000 0.822 67 A HN -0.161 7.879 8.150 -0.184 0.000 0.447 68 K N -1.393 119.005 120.400 -0.003 0.000 2.057 68 K HA -0.334 nan 4.320 nan 0.000 0.207 68 K C 1.980 178.593 176.600 0.021 0.000 1.049 68 K CA 3.021 59.322 56.287 0.023 0.000 0.931 68 K CB -0.042 32.467 32.500 0.016 0.000 0.714 68 K HN -0.156 8.089 8.250 -0.008 0.000 0.440 69 M N 0.168 119.762 119.600 -0.009 0.000 2.080 69 M HA -0.470 nan 4.480 nan 0.000 0.260 69 M C 2.197 178.532 176.300 0.059 0.000 1.068 69 M CA 3.775 59.072 55.300 -0.004 0.000 1.109 69 M CB 0.036 32.621 32.600 -0.025 0.000 1.342 69 M HN -0.221 8.043 8.290 -0.044 0.000 0.405 70 Y N -2.535 117.707 120.300 -0.096 0.000 2.070 70 Y HA -0.397 nan 4.550 nan 0.000 0.279 70 Y C 2.792 178.735 175.900 0.072 0.000 1.134 70 Y CA 1.717 59.791 58.100 -0.044 0.000 1.113 70 Y CB -1.175 37.424 38.460 0.232 0.000 0.981 70 Y HN -0.157 8.209 8.280 0.144 0.000 0.487 71 V N -1.156 118.923 119.914 0.275 0.000 2.295 71 V HA -0.402 nan 4.120 nan 0.000 0.246 71 V C 1.773 177.923 176.094 0.094 0.000 1.049 71 V CA 3.488 65.893 62.300 0.175 0.000 1.024 71 V CB -0.711 31.196 31.823 0.140 0.000 0.648 71 V HN -0.327 8.025 8.190 0.271 0.000 0.447 72 D N -4.397 116.038 120.400 0.059 0.000 2.277 72 D HA 0.100 nan 4.640 nan 0.000 0.209 72 D C 1.088 177.383 176.300 -0.010 0.000 0.970 72 D CA 2.182 56.196 54.000 0.023 0.000 0.874 72 D CB 0.767 41.577 40.800 0.016 0.000 0.982 72 D HN 0.213 8.514 8.370 0.065 0.107 0.504 73 E N -0.684 119.495 120.200 -0.035 0.000 2.587 73 E HA 0.139 nan 4.350 nan 0.000 0.260 73 E C 2.513 179.017 176.600 -0.158 0.000 0.928 73 E CA 0.948 57.298 56.400 -0.083 0.000 1.084 73 E CB 1.276 30.927 29.700 -0.082 0.000 2.100 73 E HN -0.469 7.776 8.360 -0.018 0.105 0.551 74 I N -2.666 117.737 120.570 -0.278 0.000 2.502 74 I HA -0.343 nan 4.170 nan 0.000 0.258 74 I C 0.329 176.136 176.117 -0.517 0.000 1.172 74 I CA 3.048 64.063 61.300 -0.474 0.000 1.430 74 I CB 0.154 37.739 38.000 -0.692 0.000 1.086 74 I HN -0.315 7.747 8.210 -0.247 0.000 0.440 75 F N -4.056 115.804 119.950 -0.151 0.000 2.698 75 F HA 0.393 nan 4.527 nan 0.000 0.304 75 F C 0.864 176.557 175.800 -0.178 0.000 1.108 75 F CA -2.898 54.981 58.000 -0.201 0.000 1.263 75 F CB -0.187 38.689 39.000 -0.206 0.000 1.013 75 F HN -0.638 7.485 8.300 -0.247 0.029 0.532 76 S N 2.666 118.346 115.700 -0.034 0.000 2.469 76 S HA -0.242 nan 4.470 nan 0.000 0.238 76 S C 2.552 177.043 174.600 -0.181 0.000 0.998 76 S CA 3.208 61.373 58.200 -0.058 0.000 0.957 76 S CB -0.481 62.695 63.200 -0.040 0.000 0.764 76 S HN 0.244 8.350 8.310 -0.077 0.157 0.514 77 G N 2.023 110.592 108.800 -0.385 0.000 2.509 77 G HA2 -0.164 nan 3.960 nan 0.000 0.218 77 G HA3 -0.164 nan 3.960 nan 0.000 0.218 77 G C -0.002 174.356 174.900 -0.903 0.000 1.124 77 G CA 1.430 45.921 45.100 -1.015 0.000 0.776 77 G HN 0.224 8.299 8.290 -0.292 0.040 0.547 78 L N -2.243 118.741 121.223 -0.399 0.000 2.376 78 L HA -0.216 nan 4.340 nan 0.000 0.219 78 L C -0.211 176.565 176.870 -0.156 0.000 1.133 78 L CA 0.982 55.675 54.840 -0.246 0.000 0.816 78 L CB 0.021 42.011 42.059 -0.116 0.000 0.933 78 L HN -0.640 7.282 8.230 -0.259 0.153 0.449 79 D N -1.620 118.714 120.400 -0.110 0.000 2.392 79 D HA 0.146 nan 4.640 nan 0.000 0.228 79 D C -0.167 176.204 176.300 0.119 0.000 1.074 79 D CA -1.889 52.129 54.000 0.030 0.000 0.838 79 D CB 0.512 41.343 40.800 0.051 0.000 1.067 79 D HN -0.748 7.381 8.370 -0.145 0.154 0.511 80 Y N 5.119 125.512 120.300 0.155 0.000 2.716 80 Y HA -0.335 nan 4.550 nan 0.000 0.302 80 Y C 0.925 176.884 175.900 0.097 0.000 1.160 80 Y CA 2.002 60.206 58.100 0.174 0.000 1.362 80 Y CB -0.730 37.717 38.460 -0.022 0.000 0.988 80 Y HN 0.556 9.043 8.280 0.346 0.000 0.546 81 A N -0.369 122.566 122.820 0.191 0.000 2.168 81 A HA -0.148 nan 4.320 nan 0.000 0.215 81 A C 0.780 178.431 177.584 0.112 0.000 1.152 81 A CA 2.008 54.117 52.037 0.121 0.000 0.716 81 A CB -0.808 18.243 19.000 0.086 0.000 0.794 81 A HN -0.289 8.165 8.150 0.175 -0.199 0.465 82 N N -3.110 115.683 118.700 0.154 0.000 2.270 82 N HA 0.100 nan 4.740 nan 0.000 0.198 82 N C -1.053 174.480 175.510 0.037 0.000 1.117 82 N CA -0.508 52.621 53.050 0.131 0.000 0.845 82 N CB 0.917 39.511 38.487 0.179 0.000 0.980 82 N HN -0.162 8.190 8.380 0.212 0.156 0.486 83 F N 4.845 124.623 119.950 -0.287 0.000 2.572 83 F HA -0.027 nan 4.527 nan 0.000 0.370 83 F C -1.213 174.376 175.800 -0.352 0.000 1.103 83 F CA -2.177 55.392 58.000 -0.718 0.000 1.286 83 F CB 0.526 39.182 39.000 -0.574 0.000 1.105 83 F HN -0.513 7.684 8.300 0.130 0.181 0.583 84 P HA 0.007 nan 4.420 nan 0.000 0.270 84 P C -1.940 175.254 177.300 -0.178 0.000 1.223 84 P CA -0.557 62.311 63.100 -0.386 0.000 0.785 84 P CB 0.756 32.184 31.700 -0.453 0.000 0.923 85 K N -0.433 119.916 120.400 -0.084 0.000 2.312 85 K HA 0.071 nan 4.320 nan 0.000 0.287 85 K C -0.617 175.970 176.600 -0.022 0.000 1.062 85 K CA -0.412 55.867 56.287 -0.013 0.000 0.934 85 K CB 0.631 33.125 32.500 -0.010 0.000 1.027 85 K HN 0.157 8.350 8.250 -0.094 0.000 0.478 86 I N 4.024 124.607 120.570 0.021 0.000 2.342 86 I HA 0.068 nan 4.170 nan 0.000 0.291 86 I C -0.792 175.332 176.117 0.012 0.000 1.010 86 I CA -0.836 60.473 61.300 0.015 0.000 1.308 86 I CB 0.996 39.032 38.000 0.061 0.000 1.400 86 I HN 0.329 8.576 8.210 0.062 0.000 0.488 87 T N 5.846 120.400 114.554 0.001 0.000 2.779 87 T HA 0.369 nan 4.350 nan 0.000 0.280 87 T C -1.506 173.200 174.700 0.009 0.000 0.987 87 T CA -1.281 60.823 62.100 0.006 0.000 0.966 87 T CB 1.067 69.937 68.868 0.003 0.000 0.933 87 T HN 0.207 8.442 8.240 -0.008 0.000 0.442 88 L N 4.080 125.312 121.223 0.014 0.000 2.386 88 L HA 0.915 nan 4.340 nan 0.000 0.271 88 L C -0.643 176.242 176.870 0.024 0.000 0.993 88 L CA -1.048 53.803 54.840 0.019 0.000 0.819 88 L CB 2.467 44.536 42.059 0.016 0.000 1.294 88 L HN 0.209 8.447 8.230 0.014 0.000 0.414 89 I N -1.291 119.299 120.570 0.033 0.000 2.648 89 I HA 0.468 nan 4.170 nan 0.000 0.304 89 I C -1.205 174.935 176.117 0.037 0.000 1.009 89 I CA -2.047 59.272 61.300 0.032 0.000 1.114 89 I CB 3.534 41.553 38.000 0.032 0.000 1.293 89 I HN 0.802 9.037 8.210 0.042 0.000 0.449 90 E N 3.390 123.608 120.200 0.030 0.000 2.415 90 E HA -0.213 nan 4.350 nan 0.000 0.263 90 E C -0.148 176.473 176.600 0.035 0.000 0.995 90 E CA 0.311 56.729 56.400 0.030 0.000 0.915 90 E CB 0.679 30.393 29.700 0.022 0.000 0.951 90 E HN 0.393 8.769 8.360 0.025 0.000 0.449 91 N N 8.168 126.892 118.700 0.040 0.000 3.127 91 N HA -0.082 nan 4.740 nan 0.000 0.317 91 N C 0.536 176.062 175.510 0.027 0.000 1.242 91 N CA -0.936 52.138 53.050 0.040 0.000 1.203 91 N CB -1.242 37.275 38.487 0.049 0.000 1.462 91 N HN 0.421 8.730 8.380 0.041 0.095 0.546 92 K N 2.484 122.897 120.400 0.023 0.000 2.288 92 K HA -0.203 nan 4.320 nan 0.000 0.201 92 K C 0.804 177.412 176.600 0.014 0.000 1.048 92 K CA 2.687 58.984 56.287 0.017 0.000 0.956 92 K CB -0.134 32.375 32.500 0.015 0.000 0.746 92 K HN 0.274 8.477 8.250 0.025 0.062 0.461 93 M N -3.498 116.112 119.600 0.015 0.000 2.549 93 M HA -0.117 nan 4.480 nan 0.000 0.260 93 M C -0.574 175.730 176.300 0.007 0.000 1.076 93 M CA 0.140 55.446 55.300 0.011 0.000 1.090 93 M CB -0.225 32.382 32.600 0.011 0.000 1.418 93 M HN -0.542 7.725 8.290 0.020 0.035 0.486 94 K N -3.739 116.666 120.400 0.010 0.000 3.244 94 K HA -0.391 nan 4.320 nan 0.000 0.270 94 K C -0.615 175.985 176.600 0.000 0.000 1.016 94 K CA -0.016 56.274 56.287 0.006 0.000 0.754 94 K CB -2.589 29.913 32.500 0.004 0.000 1.326 94 K HN -0.524 7.624 8.250 0.014 0.111 0.465 95 V N -0.544 119.369 119.914 -0.001 0.000 2.508 95 V HA -0.099 nan 4.120 nan 0.000 0.281 95 V C -0.110 175.971 176.094 -0.021 0.000 1.041 95 V CA 1.233 63.524 62.300 -0.016 0.000 1.016 95 V CB 0.084 31.890 31.823 -0.028 0.000 0.984 95 V HN -0.272 8.250 8.190 0.006 -0.328 0.478 96 D N 3.639 124.023 120.400 -0.027 0.000 2.500 96 D HA 0.010 nan 4.640 nan 0.000 0.217 96 D C -0.388 175.885 176.300 -0.044 0.000 1.159 96 D CA 0.044 54.026 54.000 -0.030 0.000 0.828 96 D CB 0.799 41.585 40.800 -0.023 0.000 1.039 96 D HN 0.314 8.669 8.370 -0.025 0.000 0.512 97 E N 0.323 120.494 120.200 -0.048 0.000 2.212 97 E HA 0.115 nan 4.350 nan 0.000 0.270 97 E C -0.835 175.726 176.600 -0.065 0.000 0.956 97 E CA -1.268 55.104 56.400 -0.047 0.000 0.825 97 E CB 1.358 31.041 29.700 -0.029 0.000 1.167 97 E HN -0.362 7.971 8.360 -0.046 0.000 0.400 98 M N -1.485 118.096 119.600 -0.032 0.000 2.248 98 M HA 0.162 nan 4.480 nan 0.000 0.337 98 M C -0.495 175.764 176.300 -0.068 0.000 1.121 98 M CA 0.631 55.921 55.300 -0.016 0.000 1.155 98 M CB 0.788 33.508 32.600 0.199 0.000 1.514 98 M HN -0.041 8.239 8.290 -0.015 0.000 0.452 99 V N 4.018 123.806 119.914 -0.210 0.000 2.370 99 V HA 0.305 nan 4.120 nan 0.000 0.283 99 V C -0.947 175.121 176.094 -0.044 0.000 1.023 99 V CA -0.549 61.645 62.300 -0.176 0.000 0.857 99 V CB 0.688 32.303 31.823 -0.346 0.000 0.985 99 V HN 0.650 8.621 8.190 -0.365 0.000 0.443 100 T N 8.304 122.884 114.554 0.042 0.000 2.797 100 T HA 0.501 nan 4.350 nan 0.000 0.279 100 T C -0.941 173.804 174.700 0.076 0.000 0.991 100 T CA -0.841 61.320 62.100 0.101 0.000 0.979 100 T CB 1.006 69.951 68.868 0.129 0.000 0.943 100 T HN 0.202 8.461 8.240 0.031 0.000 0.444 101 V N 8.254 128.221 119.914 0.088 0.000 2.334 101 V HA 0.397 nan 4.120 nan 0.000 0.281 101 V C -1.604 174.507 176.094 0.029 0.000 1.016 101 V CA -1.017 61.315 62.300 0.054 0.000 0.832 101 V CB 1.148 33.012 31.823 0.070 0.000 0.999 101 V HN 1.135 9.396 8.190 0.117 0.000 0.439 102 R N 4.738 125.221 120.500 -0.028 0.000 2.720 102 R HA 0.500 nan 4.340 nan 0.000 0.272 102 R C -0.415 175.824 176.300 -0.101 0.000 0.991 102 R CA -1.278 54.770 56.100 -0.086 0.000 1.010 102 R CB 1.762 31.938 30.300 -0.207 0.000 1.141 102 R HN 0.309 8.555 8.270 -0.039 0.000 0.494 103 D N -2.502 117.837 120.400 -0.102 0.000 2.723 103 D HA -0.345 nan 4.640 nan 0.000 0.236 103 D C -0.289 175.990 176.300 -0.035 0.000 1.138 103 D CA 1.583 55.539 54.000 -0.073 0.000 0.676 103 D CB -1.391 39.347 40.800 -0.103 0.000 1.069 103 D HN 0.209 8.520 8.370 -0.099 0.000 0.430 104 I N 0.152 120.712 120.570 -0.017 0.000 2.517 104 I HA -0.098 nan 4.170 nan 0.000 0.285 104 I C 0.212 176.328 176.117 -0.002 0.000 1.106 104 I CA 0.401 61.698 61.300 -0.004 0.000 1.402 104 I CB 0.350 38.356 38.000 0.009 0.000 1.399 104 I HN 0.094 8.296 8.210 -0.013 0.000 0.535 105 T N 9.515 124.066 114.554 -0.004 0.000 2.867 105 T HA 0.027 nan 4.350 nan 0.000 0.297 105 T C -0.980 173.718 174.700 -0.004 0.000 0.989 105 T CA 1.014 63.111 62.100 -0.004 0.000 1.159 105 T CB -0.435 68.429 68.868 -0.007 0.000 0.928 105 T HN 0.387 8.624 8.240 -0.007 0.000 0.538 106 L N 7.785 129.006 121.223 -0.004 0.000 2.409 106 L HA 0.524 nan 4.340 nan 0.000 0.272 106 L C -2.330 174.528 176.870 -0.018 0.000 0.980 106 L CA -0.380 54.456 54.840 -0.008 0.000 0.826 106 L CB 3.855 45.915 42.059 0.001 0.000 1.268 106 L HN 0.185 8.415 8.230 -0.001 0.000 0.407 107 T N 1.536 116.071 114.554 -0.032 0.000 2.890 107 T HA 0.529 nan 4.350 nan 0.000 0.295 107 T C -1.506 173.155 174.700 -0.065 0.000 0.993 107 T CA -1.483 60.590 62.100 -0.046 0.000 0.979 107 T CB 0.759 69.596 68.868 -0.051 0.000 0.967 107 T HN 0.153 8.373 8.240 -0.033 0.000 0.441 108 S N 2.981 118.638 115.700 -0.071 0.000 2.851 108 S HA 0.653 nan 4.470 nan 0.000 0.317 108 S C -1.832 172.717 174.600 -0.086 0.000 1.144 108 S CA -2.193 55.959 58.200 -0.080 0.000 0.862 108 S CB 1.864 65.026 63.200 -0.064 0.000 1.259 108 S HN 0.698 8.860 8.310 -0.069 0.107 0.564 109 T N 2.704 117.213 114.554 -0.075 0.000 2.881 109 T HA 0.552 nan 4.350 nan 0.000 0.291 109 T C -1.024 173.653 174.700 -0.038 0.000 0.990 109 T CA -0.061 62.000 62.100 -0.065 0.000 0.976 109 T CB 1.866 70.675 68.868 -0.098 0.000 0.970 109 T HN -0.050 8.151 8.240 -0.065 0.000 0.438 110 c N 6.391 125.010 118.600 0.031 0.000 2.610 110 c HA 0.371 nan 4.570 nan 0.000 0.382 110 c C 1.571 175.741 174.090 0.134 0.000 1.287 110 c CA -2.242 54.136 56.329 0.081 0.000 1.640 110 c CB -1.540 41.088 42.510 0.197 0.000 2.335 110 c HN 0.979 9.242 8.230 0.054 0.000 0.577 111 E N 6.318 126.559 120.200 0.068 0.000 2.333 111 E HA -0.481 nan 4.350 nan 0.000 0.200 111 E C 0.341 177.162 176.600 0.367 0.000 1.010 111 E CA 2.505 59.044 56.400 0.231 0.000 0.841 111 E CB -0.407 29.368 29.700 0.125 0.000 0.757 111 E HN 0.498 8.847 8.360 -0.017 0.000 0.508 112 H N -2.887 116.266 119.070 0.138 0.000 2.529 112 H HA -0.035 nan 4.556 nan 0.000 0.277 112 H C 0.527 175.680 175.328 -0.291 0.000 0.999 112 H CA 1.142 57.146 56.048 -0.073 0.000 1.256 112 H CB 0.633 30.343 29.762 -0.087 0.000 1.402 112 H HN -0.042 8.236 8.280 0.112 0.068 0.566 113 H N -3.362 115.899 119.070 0.318 0.000 3.650 113 H HA 0.047 nan 4.556 nan 0.000 0.260 113 H C -0.791 174.750 175.328 0.356 0.000 1.194 113 H CA -0.468 55.725 56.048 0.242 0.000 1.135 113 H CB 2.367 32.246 29.762 0.195 0.000 1.612 113 H HN -0.631 7.866 8.280 0.414 0.031 0.703 114 F N -1.603 118.455 119.950 0.180 0.000 3.039 114 F HA -0.317 nan 4.527 nan 0.000 0.287 114 F C -1.132 174.764 175.800 0.160 0.000 0.956 114 F CA 1.137 59.230 58.000 0.155 0.000 0.971 114 F CB -2.594 36.489 39.000 0.139 0.000 0.943 114 F HN -0.168 8.536 8.300 0.674 0.000 0.766 115 V N -2.758 117.320 119.914 0.274 0.000 2.815 115 V HA 0.218 nan 4.120 nan 0.000 0.314 115 V C -0.748 175.419 176.094 0.122 0.000 1.064 115 V CA -1.749 60.664 62.300 0.189 0.000 0.952 115 V CB 3.385 35.335 31.823 0.212 0.000 1.020 115 V HN -0.868 7.498 8.190 0.294 0.000 0.439 116 T N 5.844 120.443 114.554 0.075 0.000 2.946 116 T HA 0.010 nan 4.350 nan 0.000 0.312 116 T C -0.601 174.176 174.700 0.129 0.000 1.066 116 T CA 2.210 64.337 62.100 0.045 0.000 1.138 116 T CB -0.184 68.641 68.868 -0.071 0.000 1.014 116 T HN 0.263 8.530 8.240 0.045 0.000 0.544 117 I N 5.865 126.442 120.570 0.010 0.000 2.439 117 I HA 0.388 nan 4.170 nan 0.000 0.285 117 I C -2.458 173.636 176.117 -0.037 0.000 1.021 117 I CA -0.665 60.565 61.300 -0.117 0.000 1.091 117 I CB 2.745 40.577 38.000 -0.279 0.000 1.242 117 I HN 0.528 8.723 8.210 -0.026 0.000 0.439 118 D N 8.013 128.431 120.400 0.031 0.000 2.408 118 D HA 0.749 nan 4.640 nan 0.000 0.243 118 D C -1.647 174.663 176.300 0.017 0.000 1.075 118 D CA -1.595 52.436 54.000 0.052 0.000 0.832 118 D CB 3.077 43.974 40.800 0.160 0.000 1.162 118 D HN 0.355 8.746 8.370 0.036 0.000 0.515 119 G N 3.744 112.546 108.800 0.002 0.000 2.731 119 G HA2 0.695 nan 3.960 nan 0.000 0.309 119 G HA3 0.695 nan 3.960 nan 0.000 0.309 119 G C -2.798 172.108 174.900 0.010 0.000 1.273 119 G CA 0.220 45.324 45.100 0.006 0.000 0.798 119 G HN 0.705 8.994 8.290 -0.002 0.000 0.509 120 K N -1.937 118.471 120.400 0.013 0.000 2.498 120 K HA 0.736 nan 4.320 nan 0.000 0.254 120 K C -2.361 174.248 176.600 0.015 0.000 0.933 120 K CA -1.035 55.258 56.287 0.010 0.000 0.806 120 K CB 5.083 37.587 32.500 0.007 0.000 1.301 120 K HN 0.661 8.921 8.250 0.017 0.000 0.432 121 A N 2.192 125.022 122.820 0.016 0.000 2.340 121 A HA 0.895 nan 4.320 nan 0.000 0.331 121 A C -1.827 175.776 177.584 0.031 0.000 1.140 121 A CA -2.002 50.053 52.037 0.030 0.000 0.801 121 A CB 3.082 22.103 19.000 0.035 0.000 1.234 121 A HN 0.754 8.802 8.150 0.011 0.109 0.469 122 T N 3.454 118.045 114.554 0.060 0.000 2.840 122 T HA 0.649 nan 4.350 nan 0.000 0.287 122 T C -1.774 173.029 174.700 0.171 0.000 0.991 122 T CA -0.186 61.964 62.100 0.084 0.000 0.964 122 T CB 1.355 70.250 68.868 0.044 0.000 0.954 122 T HN 0.540 8.826 8.240 0.077 0.000 0.438 123 V N 6.528 126.524 119.914 0.137 0.000 2.604 123 V HA 0.982 nan 4.120 nan 0.000 0.305 123 V C -2.336 173.825 176.094 0.111 0.000 1.043 123 V CA -1.748 60.605 62.300 0.088 0.000 0.888 123 V CB 3.218 35.072 31.823 0.052 0.000 0.995 123 V HN 0.897 9.152 8.190 0.108 0.000 0.429 124 A N 5.068 127.866 122.820 -0.035 0.000 2.572 124 A HA 1.113 nan 4.320 nan 0.000 0.295 124 A C -3.040 174.507 177.584 -0.062 0.000 1.072 124 A CA -1.135 50.899 52.037 -0.005 0.000 0.691 124 A CB 3.662 22.688 19.000 0.043 0.000 1.291 124 A HN 0.592 8.603 8.150 -0.232 0.000 0.404 125 Y N -3.722 116.578 120.300 -0.001 0.000 2.624 125 Y HA 0.786 nan 4.550 nan 0.000 0.334 125 Y C -3.057 172.966 175.900 0.205 0.000 1.155 125 Y CA -1.828 56.335 58.100 0.105 0.000 1.046 125 Y CB 2.706 41.182 38.460 0.027 0.000 1.316 125 Y HN 0.345 8.637 8.280 0.019 0.000 0.457 126 I N 1.174 121.866 120.570 0.203 0.000 2.328 126 I HA 0.370 nan 4.170 nan 0.000 0.287 126 I C -2.010 174.157 176.117 0.084 0.000 1.012 126 I CA -3.342 57.964 61.300 0.010 0.000 1.195 126 I CB 0.686 38.695 38.000 0.015 0.000 1.350 126 I HN -0.084 8.374 8.210 0.412 0.000 0.464 127 P HA -0.120 nan 4.420 nan 0.000 0.262 127 P C -1.949 175.420 177.300 0.116 0.000 1.182 127 P CA 0.243 63.438 63.100 0.159 0.000 0.761 127 P CB 0.345 32.079 31.700 0.056 0.000 0.795 128 K N 3.866 124.348 120.400 0.137 0.000 3.623 128 K HA 0.070 nan 4.320 nan 0.000 0.187 128 K C -0.014 176.625 176.600 0.065 0.000 1.136 128 K CA 0.184 56.519 56.287 0.080 0.000 1.555 128 K CB 1.111 33.654 32.500 0.072 0.000 2.144 128 K HN 0.376 8.738 8.250 0.186 0.000 0.483 129 D N -3.120 117.315 120.400 0.058 0.000 2.249 129 D HA 0.181 nan 4.640 nan 0.000 0.205 129 D C -0.365 175.967 176.300 0.052 0.000 0.962 129 D CA 1.966 55.993 54.000 0.045 0.000 0.860 129 D CB 1.564 42.384 40.800 0.032 0.000 0.955 129 D HN 0.162 8.567 8.370 0.058 0.000 0.505 130 S N -3.417 112.325 115.700 0.069 0.000 2.570 130 S HA 0.597 nan 4.470 nan 0.000 0.286 130 S C -1.330 173.344 174.600 0.122 0.000 1.099 130 S CA -1.105 57.138 58.200 0.073 0.000 0.913 130 S CB 3.089 66.317 63.200 0.047 0.000 1.085 130 S HN -0.476 7.881 8.310 0.079 0.000 0.480 131 V N 1.113 121.100 119.914 0.121 0.000 2.483 131 V HA 0.509 nan 4.120 nan 0.000 0.295 131 V C -1.323 174.846 176.094 0.125 0.000 1.035 131 V CA -1.025 61.387 62.300 0.188 0.000 0.896 131 V CB 1.516 33.422 31.823 0.140 0.000 0.986 131 V HN 0.723 8.964 8.190 0.086 0.000 0.447 132 I N 5.973 126.619 120.570 0.128 0.000 2.566 132 I HA 0.492 nan 4.170 nan 0.000 0.303 132 I C -0.408 175.745 176.117 0.060 0.000 0.983 132 I CA -1.861 59.456 61.300 0.029 0.000 1.235 132 I CB 3.220 41.159 38.000 -0.103 0.000 1.386 132 I HN -0.028 8.343 8.210 0.269 0.000 0.494 133 G N 4.760 113.577 108.800 0.028 0.000 2.343 133 G HA2 0.024 nan 3.960 nan 0.000 0.254 133 G HA3 0.024 nan 3.960 nan 0.000 0.254 133 G C 0.315 175.233 174.900 0.031 0.000 1.277 133 G CA -0.379 44.739 45.100 0.030 0.000 0.909 133 G HN -0.240 8.057 8.290 0.012 0.000 0.502 134 L N 3.623 124.875 121.223 0.048 0.000 2.021 134 L HA -0.606 nan 4.340 nan 0.000 0.215 134 L C 1.829 178.712 176.870 0.023 0.000 1.074 134 L CA 3.334 58.203 54.840 0.050 0.000 0.760 134 L CB -0.288 41.799 42.059 0.047 0.000 0.889 134 L HN 0.343 8.604 8.230 0.051 0.000 0.433 135 S N -2.692 113.013 115.700 0.008 0.000 2.383 135 S HA -0.372 nan 4.470 nan 0.000 0.229 135 S C 1.965 176.552 174.600 -0.022 0.000 1.030 135 S CA 2.692 60.888 58.200 -0.007 0.000 1.002 135 S CB -0.706 62.487 63.200 -0.011 0.000 0.829 135 S HN 0.007 8.323 8.310 0.010 0.000 0.467 136 K N 1.278 121.661 120.400 -0.028 0.000 2.103 136 K HA -0.266 nan 4.320 nan 0.000 0.207 136 K C 2.209 178.777 176.600 -0.054 0.000 1.048 136 K CA 2.144 58.398 56.287 -0.055 0.000 0.930 136 K CB -0.859 31.610 32.500 -0.051 0.000 0.716 136 K HN -0.488 7.649 8.250 -0.016 0.104 0.444 137 I N -0.282 120.272 120.570 -0.026 0.000 2.179 137 I HA -0.554 nan 4.170 nan 0.000 0.242 137 I C 1.546 177.662 176.117 -0.001 0.000 1.088 137 I CA 3.729 65.021 61.300 -0.013 0.000 1.357 137 I CB -0.568 37.440 38.000 0.014 0.000 1.051 137 I HN -0.458 7.638 8.210 -0.013 0.106 0.409 138 N N -0.341 118.358 118.700 -0.003 0.000 2.069 138 N HA -0.366 nan 4.740 nan 0.000 0.191 138 N C 2.383 177.886 175.510 -0.011 0.000 1.031 138 N CA 3.771 56.820 53.050 -0.001 0.000 0.852 138 N CB -0.194 38.289 38.487 -0.006 0.000 1.018 138 N HN -0.743 7.564 8.380 -0.003 0.071 0.423 139 R N -0.297 120.179 120.500 -0.040 0.000 2.083 139 R HA -0.313 nan 4.340 nan 0.000 0.237 139 R C 2.444 178.697 176.300 -0.078 0.000 1.137 139 R CA 3.440 59.496 56.100 -0.073 0.000 0.951 139 R CB -0.216 30.011 30.300 -0.122 0.000 0.851 139 R HN 0.028 8.272 8.270 -0.042 0.000 0.434 140 I N -0.333 120.188 120.570 -0.081 0.000 2.226 140 I HA -0.472 nan 4.170 nan 0.000 0.245 140 I C 1.843 178.089 176.117 0.215 0.000 1.100 140 I CA 4.265 65.563 61.300 -0.004 0.000 1.374 140 I CB -0.314 37.718 38.000 0.052 0.000 1.057 140 I HN 0.041 8.201 8.210 -0.083 0.000 0.413 141 V N -0.161 119.837 119.914 0.141 0.000 2.287 141 V HA -0.567 nan 4.120 nan 0.000 0.248 141 V C 2.007 178.178 176.094 0.127 0.000 1.053 141 V CA 4.484 66.874 62.300 0.150 0.000 1.027 141 V CB -1.022 30.845 31.823 0.074 0.000 0.646 141 V HN -0.156 8.080 8.190 0.075 0.000 0.447 142 Q N -0.112 119.726 119.800 0.062 0.000 2.084 142 Q HA -0.393 nan 4.340 nan 0.000 0.202 142 Q C 1.925 177.928 176.000 0.005 0.000 0.978 142 Q CA 3.254 59.068 55.803 0.019 0.000 0.844 142 Q CB 0.009 28.742 28.738 -0.008 0.000 0.898 142 Q HN -0.203 8.093 8.270 0.043 0.000 0.426 143 F N 1.530 121.379 119.950 -0.169 0.000 2.027 143 F HA -0.443 nan 4.527 nan 0.000 0.297 143 F C 1.986 177.596 175.800 -0.317 0.000 1.129 143 F CA 3.696 61.500 58.000 -0.327 0.000 1.195 143 F CB -0.021 38.634 39.000 -0.575 0.000 0.960 143 F HN 0.044 8.406 8.300 0.104 0.000 0.485 144 F N -3.842 116.064 119.950 -0.074 0.000 2.365 144 F HA -0.330 nan 4.527 nan 0.000 0.300 144 F C 0.820 176.528 175.800 -0.154 0.000 1.090 144 F CA 2.729 60.630 58.000 -0.164 0.000 1.408 144 F CB -0.514 38.510 39.000 0.040 0.000 1.060 144 F HN -0.541 7.886 8.300 0.211 0.000 0.534 145 A N -2.897 119.947 122.820 0.039 0.000 1.930 145 A HA -0.161 nan 4.320 nan 0.000 0.217 145 A C 1.423 178.960 177.584 -0.078 0.000 1.175 145 A CA 1.672 53.705 52.037 -0.008 0.000 0.627 145 A CB 0.046 19.043 19.000 -0.006 0.000 0.815 145 A HN -0.443 7.632 8.150 0.069 0.116 0.443 146 Q N -1.622 118.088 119.800 -0.150 0.000 3.151 146 Q HA -0.093 nan 4.340 nan 0.000 0.277 146 Q C -1.303 174.609 176.000 -0.147 0.000 1.343 146 Q CA -0.527 55.173 55.803 -0.171 0.000 0.925 146 Q CB -2.245 26.369 28.738 -0.206 0.000 1.771 146 Q HN -0.225 7.854 8.270 -0.172 0.087 0.514 147 R N -0.884 119.585 120.500 -0.051 0.000 2.692 147 R HA 0.288 nan 4.340 nan 0.000 0.269 147 R C -3.181 173.102 176.300 -0.027 0.000 1.030 147 R CA -2.663 53.422 56.100 -0.025 0.000 0.882 147 R CB 2.377 32.606 30.300 -0.118 0.000 1.250 147 R HN -0.112 8.068 8.270 -0.048 0.062 0.465 148 P HA -0.059 nan 4.420 nan 0.000 0.276 148 P C -1.645 175.589 177.300 -0.110 0.000 1.264 148 P CA 0.076 63.011 63.100 -0.276 0.000 0.769 148 P CB 0.292 31.724 31.700 -0.446 0.000 0.840 149 Q N 4.207 123.967 119.800 -0.067 0.000 2.486 149 Q HA 0.427 nan 4.340 nan 0.000 0.274 149 Q C -1.606 174.369 176.000 -0.040 0.000 1.076 149 Q CA -1.986 53.796 55.803 -0.034 0.000 0.872 149 Q CB 4.658 33.385 28.738 -0.017 0.000 1.383 149 Q HN 0.844 9.071 8.270 -0.071 0.000 0.478 150 V N 0.815 120.715 119.914 -0.023 0.000 2.567 150 V HA 0.195 nan 4.120 nan 0.000 0.298 150 V C 0.186 176.294 176.094 0.024 0.000 1.047 150 V CA -0.770 61.511 62.300 -0.031 0.000 0.880 150 V CB 2.515 34.306 31.823 -0.054 0.000 1.009 150 V HN 0.209 8.395 8.190 -0.006 0.000 0.429 151 Q N 7.638 127.489 119.800 0.084 0.000 2.197 151 Q HA -0.419 nan 4.340 nan 0.000 0.211 151 Q C 1.298 177.328 176.000 0.049 0.000 0.993 151 Q CA 3.673 59.528 55.803 0.087 0.000 0.883 151 Q CB 0.169 29.013 28.738 0.177 0.000 0.916 151 Q HN 0.678 9.041 8.270 0.155 0.000 0.418 152 E N -2.280 117.942 120.200 0.037 0.000 2.110 152 E HA -0.288 nan 4.350 nan 0.000 0.193 152 E C 2.463 179.070 176.600 0.013 0.000 0.988 152 E CA 3.314 59.728 56.400 0.023 0.000 0.804 152 E CB -0.810 28.902 29.700 0.020 0.000 0.745 152 E HN 0.468 8.827 8.360 0.038 0.024 0.458 153 R N -0.637 119.871 120.500 0.012 0.000 2.062 153 R HA -0.159 nan 4.340 nan 0.000 0.226 153 R C 2.015 178.310 176.300 -0.008 0.000 1.125 153 R CA 2.660 58.762 56.100 0.005 0.000 0.966 153 R CB 0.112 30.421 30.300 0.015 0.000 0.861 153 R HN -0.295 7.866 8.270 0.015 0.118 0.433 154 L N -1.012 120.214 121.223 0.005 0.000 1.997 154 L HA -0.451 nan 4.340 nan 0.000 0.216 154 L C 1.672 178.526 176.870 -0.027 0.000 1.074 154 L CA 3.664 58.507 54.840 0.005 0.000 0.763 154 L CB -0.518 41.556 42.059 0.024 0.000 0.890 154 L HN 0.029 8.267 8.230 0.014 0.000 0.434 155 T N 0.494 115.040 114.554 -0.013 0.000 2.684 155 T HA -0.395 nan 4.350 nan 0.000 0.267 155 T C 2.403 177.069 174.700 -0.058 0.000 1.036 155 T CA 4.807 66.895 62.100 -0.020 0.000 1.148 155 T CB -0.673 68.199 68.868 0.006 0.000 0.863 155 T HN -0.102 8.141 8.240 0.005 0.000 0.436 156 Q N 0.813 120.580 119.800 -0.055 0.000 2.061 156 Q HA -0.352 nan 4.340 nan 0.000 0.204 156 Q C 2.290 178.211 176.000 -0.131 0.000 0.984 156 Q CA 3.218 58.979 55.803 -0.070 0.000 0.846 156 Q CB -0.902 27.810 28.738 -0.044 0.000 0.902 156 Q HN -0.534 7.716 8.270 -0.035 0.000 0.421 157 Q N -0.293 119.397 119.800 -0.184 0.000 2.030 157 Q HA -0.339 nan 4.340 nan 0.000 0.204 157 Q C 2.618 178.274 176.000 -0.573 0.000 0.986 157 Q CA 3.281 58.851 55.803 -0.389 0.000 0.843 157 Q CB -0.056 28.409 28.738 -0.454 0.000 0.904 157 Q HN 0.063 8.254 8.270 -0.131 0.000 0.420 158 I N -0.712 119.599 120.570 -0.432 0.000 2.208 158 I HA -0.511 nan 4.170 nan 0.000 0.245 158 I C 2.020 178.036 176.117 -0.167 0.000 1.097 158 I CA 3.569 64.706 61.300 -0.272 0.000 1.363 158 I CB -0.386 37.565 38.000 -0.082 0.000 1.051 158 I HN -0.294 7.734 8.210 -0.303 0.000 0.413 159 L N 0.092 121.229 121.223 -0.143 0.000 1.970 159 L HA -0.384 nan 4.340 nan 0.000 0.212 159 L C 1.583 178.396 176.870 -0.095 0.000 1.071 159 L CA 3.724 58.498 54.840 -0.111 0.000 0.751 159 L CB -0.302 41.699 42.059 -0.097 0.000 0.889 159 L HN -0.392 7.753 8.230 -0.142 0.000 0.432 160 I N -1.720 118.787 120.570 -0.105 0.000 2.163 160 I HA -0.679 nan 4.170 nan 0.000 0.243 160 I C 1.650 177.743 176.117 -0.040 0.000 1.085 160 I CA 4.337 65.594 61.300 -0.071 0.000 1.347 160 I CB -0.664 37.294 38.000 -0.070 0.000 1.044 160 I HN -0.225 7.908 8.210 -0.128 0.000 0.408 161 A N -0.199 122.587 122.820 -0.057 0.000 1.892 161 A HA -0.348 nan 4.320 nan 0.000 0.218 161 A C 1.988 179.624 177.584 0.086 0.000 1.188 161 A CA 3.401 55.496 52.037 0.097 0.000 0.631 161 A CB -0.941 18.198 19.000 0.233 0.000 0.822 161 A HN 0.071 8.116 8.150 -0.175 0.000 0.447 162 L N -2.410 118.822 121.223 0.015 0.000 2.027 162 L HA -0.517 nan 4.340 nan 0.000 0.206 162 L C 2.403 179.244 176.870 -0.048 0.000 1.074 162 L CA 3.131 57.952 54.840 -0.032 0.000 0.745 162 L CB -0.342 41.669 42.059 -0.080 0.000 0.898 162 L HN -0.246 7.971 8.230 -0.021 0.000 0.433 163 Q N -1.535 118.243 119.800 -0.036 0.000 2.096 163 Q HA -0.444 nan 4.340 nan 0.000 0.204 163 Q C 2.872 178.866 176.000 -0.010 0.000 0.982 163 Q CA 3.645 59.436 55.803 -0.020 0.000 0.850 163 Q CB -0.203 28.526 28.738 -0.015 0.000 0.901 163 Q HN 0.185 8.431 8.270 -0.041 0.000 0.422 164 T N 2.009 116.562 114.554 -0.002 0.000 2.674 164 T HA -0.246 nan 4.350 nan 0.000 0.265 164 T C 1.832 176.536 174.700 0.007 0.000 1.039 164 T CA 4.005 66.108 62.100 0.004 0.000 1.150 164 T CB -0.333 68.542 68.868 0.012 0.000 0.864 164 T HN -0.095 8.145 8.240 0.000 0.000 0.427 165 L N -0.625 120.611 121.223 0.020 0.000 2.046 165 L HA -0.274 nan 4.340 nan 0.000 0.208 165 L C 2.052 178.912 176.870 -0.017 0.000 1.077 165 L CA 2.933 57.783 54.840 0.018 0.000 0.747 165 L CB 0.094 42.184 42.059 0.052 0.000 0.896 165 L HN -0.277 7.975 8.230 0.037 0.000 0.432 166 L N -5.911 115.281 121.223 -0.052 0.000 2.418 166 L HA -0.022 nan 4.340 nan 0.000 0.218 166 L C 0.944 177.811 176.870 -0.006 0.000 1.125 166 L CA 0.269 55.071 54.840 -0.064 0.000 0.835 166 L CB 0.252 42.216 42.059 -0.159 0.000 0.953 166 L HN 0.013 8.208 8.230 -0.060 0.000 0.454 167 G N -1.060 107.740 108.800 -0.000 0.000 2.246 167 G HA2 -0.445 nan 3.960 nan 0.000 0.273 167 G HA3 -0.445 nan 3.960 nan 0.000 0.273 167 G C -1.409 173.507 174.900 0.026 0.000 1.055 167 G CA 0.765 45.872 45.100 0.012 0.000 0.851 167 G HN -0.256 7.995 8.290 -0.008 0.034 0.500 168 T N -1.539 113.035 114.554 0.033 0.000 2.956 168 T HA 0.212 nan 4.350 nan 0.000 0.312 168 T C -2.197 172.535 174.700 0.053 0.000 1.151 168 T CA -1.083 61.051 62.100 0.056 0.000 1.024 168 T CB 2.859 71.791 68.868 0.107 0.000 1.140 168 T HN -0.706 7.546 8.240 0.019 0.000 0.473 169 N N -0.022 118.710 118.700 0.054 0.000 2.422 169 N HA -0.052 nan 4.740 nan 0.000 0.181 169 N C -0.262 175.306 175.510 0.097 0.000 1.080 169 N CA 0.465 53.545 53.050 0.050 0.000 0.893 169 N CB 0.377 38.885 38.487 0.035 0.000 0.973 169 N HN 0.340 8.749 8.380 0.049 0.000 0.456 170 N N 0.694 119.480 118.700 0.143 0.000 2.892 170 N HA -0.030 nan 4.740 nan 0.000 0.300 170 N C -2.143 173.598 175.510 0.385 0.000 1.211 170 N CA 0.344 53.563 53.050 0.282 0.000 1.158 170 N CB -1.159 37.440 38.487 0.187 0.000 1.455 170 N HN -0.121 8.277 8.380 0.116 0.052 0.524 171 V N 0.467 120.488 119.914 0.178 0.000 2.925 171 V HA 0.780 nan 4.120 nan 0.000 0.311 171 V C -2.459 173.334 176.094 -0.501 0.000 1.104 171 V CA -1.232 60.998 62.300 -0.118 0.000 0.954 171 V CB 4.459 36.241 31.823 -0.067 0.000 1.022 171 V HN -0.032 8.218 8.190 0.157 0.035 0.427 172 A N 4.305 126.583 122.820 -0.904 0.000 2.449 172 A HA 0.972 nan 4.320 nan 0.000 0.302 172 A C -2.660 174.533 177.584 -0.652 0.000 1.048 172 A CA -1.369 50.014 52.037 -1.090 0.000 0.708 172 A CB 3.380 20.953 19.000 -2.378 0.000 1.274 172 A HN 0.794 8.466 8.150 -0.797 0.000 0.410 173 V N 1.786 121.515 119.914 -0.308 0.000 2.686 173 V HA 0.707 nan 4.120 nan 0.000 0.306 173 V C -2.174 173.983 176.094 0.105 0.000 1.065 173 V CA -0.732 61.538 62.300 -0.050 0.000 0.894 173 V CB 3.342 35.131 31.823 -0.056 0.000 1.004 173 V HN 0.679 8.703 8.190 -0.277 0.000 0.424 174 S N 4.421 120.242 115.700 0.202 0.000 2.557 174 S HA 0.973 nan 4.470 nan 0.000 0.291 174 S C -1.946 172.710 174.600 0.093 0.000 1.116 174 S CA -2.049 56.252 58.200 0.168 0.000 0.992 174 S CB 1.984 65.294 63.200 0.184 0.000 1.028 174 S HN 0.720 9.159 8.310 0.214 0.000 0.484 175 I N 5.879 126.489 120.570 0.067 0.000 2.498 175 I HA 0.584 nan 4.170 nan 0.000 0.290 175 I C -2.711 173.437 176.117 0.051 0.000 1.032 175 I CA -0.745 60.585 61.300 0.051 0.000 1.073 175 I CB 3.800 41.826 38.000 0.045 0.000 1.251 175 I HN 0.979 9.231 8.210 0.070 0.000 0.426 176 D N 6.637 127.063 120.400 0.042 0.000 2.502 176 D HA 0.756 nan 4.640 nan 0.000 0.249 176 D C -2.609 173.716 176.300 0.042 0.000 1.092 176 D CA -1.491 52.536 54.000 0.045 0.000 0.839 176 D CB 3.637 44.459 40.800 0.036 0.000 1.264 176 D HN 0.368 8.759 8.370 0.035 0.000 0.511 177 A N 3.499 126.355 122.820 0.060 0.000 2.606 177 A HA 0.850 nan 4.320 nan 0.000 0.293 177 A C -2.711 174.915 177.584 0.070 0.000 1.082 177 A CA -0.861 51.196 52.037 0.033 0.000 0.685 177 A CB 4.220 23.200 19.000 -0.033 0.000 1.284 177 A HN 0.811 9.013 8.150 0.086 0.000 0.408 178 V N 0.201 120.116 119.914 0.001 0.000 2.398 178 V HA 0.353 nan 4.120 nan 0.000 0.286 178 V C -1.094 174.946 176.094 -0.089 0.000 1.026 178 V CA -0.977 61.302 62.300 -0.035 0.000 0.868 178 V CB 1.489 33.226 31.823 -0.144 0.000 0.982 178 V HN 0.490 8.558 8.190 -0.023 0.108 0.443 179 H N 6.873 125.862 119.070 -0.134 0.000 2.556 179 H HA 0.386 nan 4.556 nan 0.000 0.310 179 H C 0.732 175.980 175.328 -0.133 0.000 1.057 179 H CA -0.953 55.060 56.048 -0.059 0.000 1.264 179 H CB 0.935 30.689 29.762 -0.013 0.000 1.404 179 H HN 0.459 8.847 8.280 0.180 0.000 0.462 180 Y N 4.219 124.566 120.300 0.078 0.000 2.571 180 Y HA -0.231 nan 4.550 nan 0.000 0.294 180 Y C 1.704 177.636 175.900 0.052 0.000 1.141 180 Y CA 3.789 61.920 58.100 0.053 0.000 1.308 180 Y CB -0.551 37.925 38.460 0.028 0.000 1.002 180 Y HN 0.629 9.095 8.280 0.310 0.000 0.551 181 c N 0.010 118.722 118.600 0.186 0.000 2.422 181 c HA -0.347 nan 4.570 nan 0.000 0.279 181 c C 1.286 175.387 174.090 0.018 0.000 1.305 181 c CA 4.727 61.120 56.329 0.107 0.000 1.757 181 c CB -1.807 40.840 42.510 0.228 0.000 1.962 181 c HN 0.427 8.743 8.230 0.232 0.054 0.499 182 V N -1.097 118.841 119.914 0.040 0.000 2.795 182 V HA -0.178 nan 4.120 nan 0.000 0.243 182 V C 1.555 177.632 176.094 -0.029 0.000 1.069 182 V CA 3.680 65.977 62.300 -0.007 0.000 1.089 182 V CB -0.162 31.651 31.823 -0.017 0.000 0.756 182 V HN -0.051 8.034 8.190 0.079 0.152 0.471 183 K N 0.108 120.470 120.400 -0.062 0.000 2.044 183 K HA -0.175 nan 4.320 nan 0.000 0.204 183 K C 1.444 178.054 176.600 0.017 0.000 1.045 183 K CA 3.025 59.264 56.287 -0.080 0.000 0.951 183 K CB 0.250 32.590 32.500 -0.268 0.000 0.738 183 K HN -0.133 8.007 8.250 -0.082 0.061 0.443 184 A N -2.629 120.259 122.820 0.113 0.000 2.119 184 A HA -0.080 nan 4.320 nan 0.000 0.217 184 A C -0.560 177.067 177.584 0.071 0.000 1.153 184 A CA 1.435 53.566 52.037 0.156 0.000 0.692 184 A CB 0.515 19.670 19.000 0.259 0.000 0.799 184 A HN -0.214 7.901 8.150 0.134 0.116 0.458 185 R N -5.491 115.026 120.500 0.029 0.000 2.829 185 R HA 0.082 nan 4.340 nan 0.000 0.267 185 R C -0.743 175.537 176.300 -0.033 0.000 1.051 185 R CA -0.547 55.549 56.100 -0.007 0.000 0.927 185 R CB 2.020 32.306 30.300 -0.024 0.000 1.292 185 R HN -0.864 7.379 8.270 0.023 0.041 0.445 186 G N 1.351 110.127 108.800 -0.040 0.000 2.565 186 G HA2 -0.362 nan 3.960 nan 0.000 0.295 186 G HA3 -0.362 nan 3.960 nan 0.000 0.295 186 G C 0.475 175.367 174.900 -0.014 0.000 1.165 186 G CA 1.103 46.183 45.100 -0.033 0.000 0.977 186 G HN 0.236 8.506 8.290 -0.033 0.000 0.546 187 I N 4.207 124.770 120.570 -0.012 0.000 2.830 187 I HA -0.207 nan 4.170 nan 0.000 0.263 187 I C -0.541 175.571 176.117 -0.008 0.000 1.230 187 I CA -0.070 61.225 61.300 -0.007 0.000 1.480 187 I CB 0.037 38.033 38.000 -0.006 0.000 1.095 187 I HN 0.069 8.269 8.210 -0.016 0.000 0.455 188 R N -1.773 118.721 120.500 -0.010 0.000 3.264 188 R HA -0.332 nan 4.340 nan 0.000 0.251 188 R C -1.273 175.019 176.300 -0.013 0.000 0.971 188 R CA 0.499 56.595 56.100 -0.007 0.000 0.658 188 R CB -2.615 27.687 30.300 0.003 0.000 1.095 188 R HN -0.516 7.712 8.270 -0.014 0.034 0.443 189 D N 0.029 120.415 120.400 -0.023 0.000 2.336 189 D HA 0.040 nan 4.640 nan 0.000 0.249 189 D C -0.140 176.136 176.300 -0.040 0.000 1.213 189 D CA 0.233 54.217 54.000 -0.027 0.000 0.870 189 D CB 0.647 41.430 40.800 -0.029 0.000 1.076 189 D HN -0.508 7.846 8.370 -0.026 0.000 0.483 190 A N 5.181 127.983 122.820 -0.030 0.000 2.206 190 A HA -0.001 nan 4.320 nan 0.000 0.211 190 A C 0.227 177.787 177.584 -0.041 0.000 1.158 190 A CA 1.497 53.513 52.037 -0.035 0.000 0.761 190 A CB 0.816 19.808 19.000 -0.013 0.000 0.801 190 A HN 0.453 8.591 8.150 -0.020 0.000 0.473 191 T N -7.125 107.407 114.554 -0.036 0.000 2.955 191 T HA 0.203 nan 4.350 nan 0.000 0.251 191 T C 0.600 175.282 174.700 -0.030 0.000 1.002 191 T CA -0.455 61.627 62.100 -0.030 0.000 0.970 191 T CB 0.771 69.627 68.868 -0.020 0.000 1.091 191 T HN -0.442 7.999 8.240 -0.032 -0.220 0.495 192 S N 4.159 119.839 115.700 -0.034 0.000 2.572 192 S HA -0.028 nan 4.470 nan 0.000 0.279 192 S C -0.697 173.889 174.600 -0.022 0.000 1.341 192 S CA 0.336 58.520 58.200 -0.026 0.000 1.043 192 S CB 0.873 64.056 63.200 -0.029 0.000 0.887 192 S HN -0.439 8.125 8.310 -0.037 -0.277 0.516 193 A N 1.758 124.575 122.820 -0.004 0.000 2.515 193 A HA 0.439 nan 4.320 nan 0.000 0.298 193 A C -1.245 176.357 177.584 0.029 0.000 1.059 193 A CA -0.271 51.780 52.037 0.023 0.000 0.698 193 A CB 2.465 21.478 19.000 0.022 0.000 1.289 193 A HN 0.076 8.224 8.150 -0.005 0.000 0.404 194 T N 3.765 118.357 114.554 0.065 0.000 2.824 194 T HA 0.312 nan 4.350 nan 0.000 0.280 194 T C -0.988 173.751 174.700 0.066 0.000 0.995 194 T CA -0.432 61.695 62.100 0.045 0.000 1.009 194 T CB 1.746 70.622 68.868 0.012 0.000 0.955 194 T HN 0.414 8.728 8.240 0.123 0.000 0.452 195 T N 6.264 120.845 114.554 0.045 0.000 2.812 195 T HA 0.658 nan 4.350 nan 0.000 0.282 195 T C -1.097 173.632 174.700 0.047 0.000 0.990 195 T CA -0.372 61.756 62.100 0.047 0.000 0.960 195 T CB 1.483 70.372 68.868 0.036 0.000 0.948 195 T HN 0.270 8.529 8.240 0.031 0.000 0.438 196 T N 2.279 116.866 114.554 0.056 0.000 2.893 196 T HA 0.573 nan 4.350 nan 0.000 0.293 196 T C -1.981 172.757 174.700 0.064 0.000 1.027 196 T CA -1.514 60.618 62.100 0.053 0.000 0.988 196 T CB 2.259 71.157 68.868 0.050 0.000 1.043 196 T HN 0.686 8.962 8.240 0.060 0.000 0.461 197 T N -2.584 112.011 114.554 0.070 0.000 2.909 197 T HA 0.793 nan 4.350 nan 0.000 0.299 197 T C -1.557 173.178 174.700 0.058 0.000 1.073 197 T CA -2.354 59.802 62.100 0.094 0.000 0.999 197 T CB 2.271 71.231 68.868 0.154 0.000 1.098 197 T HN -0.065 8.211 8.240 0.061 0.000 0.477 198 S N 1.451 117.169 115.700 0.030 0.000 2.647 198 S HA 0.347 nan 4.470 nan 0.000 0.300 198 S C -1.811 172.756 174.600 -0.055 0.000 1.129 198 S CA -0.862 57.334 58.200 -0.008 0.000 1.029 198 S CB 1.825 65.009 63.200 -0.027 0.000 1.007 198 S HN 0.992 9.321 8.310 0.032 0.000 0.484 199 L N 3.786 124.991 121.223 -0.030 0.000 2.341 199 L HA 0.774 nan 4.340 nan 0.000 0.278 199 L C -1.028 175.840 176.870 -0.003 0.000 1.005 199 L CA -1.029 53.782 54.840 -0.048 0.000 0.818 199 L CB 1.956 44.040 42.059 0.042 0.000 1.259 199 L HN 0.414 8.644 8.230 0.001 0.000 0.418 200 G N -0.218 108.586 108.800 0.007 0.000 2.511 200 G HA2 0.458 nan 3.960 nan 0.000 0.318 200 G HA3 0.458 nan 3.960 nan 0.000 0.318 200 G C -1.167 173.815 174.900 0.138 0.000 1.210 200 G CA -1.623 43.507 45.100 0.050 0.000 0.969 200 G HN 0.412 8.674 8.290 -0.046 0.000 0.484 201 G N 1.023 109.873 108.800 0.084 0.000 2.614 201 G HA2 -0.469 nan 3.960 nan 0.000 0.303 201 G HA3 -0.469 nan 3.960 nan 0.000 0.303 201 G C 1.273 176.191 174.900 0.031 0.000 1.270 201 G CA 0.941 46.079 45.100 0.064 0.000 0.988 201 G HN -0.110 8.212 8.290 0.052 0.000 0.551 202 L N 2.236 123.430 121.223 -0.049 0.000 2.129 202 L HA -0.422 nan 4.340 nan 0.000 0.212 202 L C 2.518 179.278 176.870 -0.184 0.000 1.087 202 L CA 2.746 57.488 54.840 -0.163 0.000 0.757 202 L CB -0.145 41.738 42.059 -0.292 0.000 0.896 202 L HN 0.140 8.746 8.230 -0.041 -0.400 0.434 203 F N -3.349 116.567 119.950 -0.057 0.000 2.494 203 F HA -0.361 nan 4.527 nan 0.000 0.298 203 F C 1.303 177.074 175.800 -0.047 0.000 1.106 203 F CA 3.265 61.224 58.000 -0.069 0.000 1.452 203 F CB -0.703 38.200 39.000 -0.161 0.000 1.085 203 F HN -0.512 7.809 8.300 0.084 0.029 0.569 204 K N -1.735 118.728 120.400 0.105 0.000 2.344 204 K HA 0.018 nan 4.320 nan 0.000 0.200 204 K C 1.787 178.392 176.600 0.007 0.000 1.132 204 K CA 1.592 57.913 56.287 0.056 0.000 0.935 204 K CB 0.923 33.453 32.500 0.049 0.000 1.089 204 K HN -0.184 7.941 8.250 0.083 0.175 0.496 205 S N 0.421 116.115 115.700 -0.009 0.000 2.329 205 S HA -0.138 nan 4.470 nan 0.000 0.215 205 S C 0.309 174.878 174.600 -0.052 0.000 1.031 205 S CA 2.817 61.000 58.200 -0.029 0.000 0.985 205 S CB 0.430 63.612 63.200 -0.031 0.000 0.917 205 S HN -0.224 8.086 8.310 -0.001 0.000 0.441 206 S N 2.710 118.365 115.700 -0.076 0.000 2.430 206 S HA -0.022 nan 4.470 nan 0.000 0.282 206 S C 0.418 174.950 174.600 -0.113 0.000 1.186 206 S CA -0.518 57.627 58.200 -0.093 0.000 1.060 206 S CB 0.163 63.292 63.200 -0.118 0.000 0.966 206 S HN -0.428 7.725 8.310 -0.086 0.105 0.501 207 Q N 9.324 129.050 119.800 -0.123 0.000 2.170 207 Q HA -0.371 nan 4.340 nan 0.000 0.203 207 Q C 1.460 177.331 176.000 -0.214 0.000 0.976 207 Q CA 3.398 59.063 55.803 -0.230 0.000 0.858 207 Q CB -0.161 28.473 28.738 -0.173 0.000 0.907 207 Q HN 0.821 9.036 8.270 -0.091 0.000 0.433 208 N N -0.676 117.972 118.700 -0.088 0.000 2.058 208 N HA -0.242 nan 4.740 nan 0.000 0.191 208 N C 1.995 177.495 175.510 -0.016 0.000 1.037 208 N CA 3.332 56.369 53.050 -0.022 0.000 0.848 208 N CB -0.193 38.280 38.487 -0.024 0.000 1.021 208 N HN -0.244 8.059 8.380 -0.081 0.028 0.422 209 T N 3.416 117.923 114.554 -0.078 0.000 2.777 209 T HA -0.278 nan 4.350 nan 0.000 0.266 209 T C 1.821 176.534 174.700 0.022 0.000 1.040 209 T CA 4.313 66.341 62.100 -0.120 0.000 1.141 209 T CB -0.466 68.200 68.868 -0.336 0.000 0.868 209 T HN -0.384 7.792 8.240 -0.107 0.000 0.444 210 R N 1.578 122.088 120.500 0.017 0.000 2.096 210 R HA -0.474 nan 4.340 nan 0.000 0.240 210 R C 1.953 178.405 176.300 0.253 0.000 1.139 210 R CA 3.822 60.012 56.100 0.150 0.000 0.952 210 R CB -0.089 30.186 30.300 -0.042 0.000 0.854 210 R HN 0.233 8.459 8.270 -0.075 0.000 0.436 211 H N -1.524 117.633 119.070 0.145 0.000 2.423 211 H HA -0.222 nan 4.556 nan 0.000 0.297 211 H C 2.677 178.071 175.328 0.110 0.000 1.075 211 H CA 2.609 58.722 56.048 0.109 0.000 1.342 211 H CB 0.099 29.898 29.762 0.062 0.000 1.395 211 H HN -0.087 8.168 8.280 -0.041 0.000 0.530 212 E N 0.236 120.581 120.200 0.242 0.000 2.085 212 E HA -0.414 nan 4.350 nan 0.000 0.194 212 E C 2.243 178.982 176.600 0.232 0.000 0.994 212 E CA 2.902 59.413 56.400 0.185 0.000 0.801 212 E CB -0.151 29.636 29.700 0.145 0.000 0.743 212 E HN -0.446 8.039 8.360 0.209 0.000 0.453 213 F N 0.907 120.981 119.950 0.206 0.000 2.060 213 F HA -0.313 nan 4.527 nan 0.000 0.295 213 F C 1.152 177.036 175.800 0.141 0.000 1.120 213 F CA 2.852 60.983 58.000 0.218 0.000 1.205 213 F CB 0.323 39.526 39.000 0.338 0.000 0.986 213 F HN -0.430 8.163 8.300 0.488 0.000 0.470 214 L N -2.369 118.842 121.223 -0.020 0.000 2.043 214 L HA -0.513 nan 4.340 nan 0.000 0.212 214 L C 2.622 179.402 176.870 -0.150 0.000 1.075 214 L CA 2.977 57.728 54.840 -0.148 0.000 0.752 214 L CB -0.545 41.583 42.059 0.115 0.000 0.891 214 L HN -0.122 8.308 8.230 0.333 0.000 0.432 215 R N -0.862 119.608 120.500 -0.050 0.000 2.120 215 R HA -0.266 nan 4.340 nan 0.000 0.234 215 R C 0.983 177.231 176.300 -0.086 0.000 1.123 215 R CA 2.635 58.702 56.100 -0.054 0.000 0.975 215 R CB -0.003 30.292 30.300 -0.009 0.000 0.866 215 R HN 0.382 8.559 8.270 0.033 0.113 0.446 216 A N -2.190 120.567 122.820 -0.104 0.000 2.067 216 A HA -0.014 nan 4.320 nan 0.000 0.217 216 A C -0.261 177.260 177.584 -0.104 0.000 1.156 216 A CA 0.914 52.910 52.037 -0.069 0.000 0.683 216 A CB 0.682 19.669 19.000 -0.021 0.000 0.808 216 A HN -0.492 7.470 8.150 -0.108 0.123 0.455 217 V N -1.553 118.192 119.914 -0.282 0.000 2.673 217 V HA -0.219 nan 4.120 nan 0.000 0.303 217 V C 0.296 176.343 176.094 -0.079 0.000 1.046 217 V CA 0.817 62.961 62.300 -0.259 0.000 1.126 217 V CB -0.690 30.892 31.823 -0.402 0.000 0.934 217 V HN -0.595 7.213 8.190 -0.374 0.157 0.487 218 R N 5.821 126.322 120.500 0.001 0.000 1.041 218 R HA -0.373 nan 4.340 nan 0.000 0.426 218 R C -1.911 174.481 176.300 0.153 0.000 1.363 218 R CA 0.418 56.550 56.100 0.054 0.000 1.277 218 R CB 0.020 30.318 30.300 -0.004 0.000 3.597 218 R HN 0.511 8.763 8.270 -0.031 0.000 0.505 219 H N 1.962 120.929 119.070 -0.171 0.000 3.766 219 H HA 0.314 nan 4.556 nan 0.000 0.346 219 H C -1.383 173.775 175.328 -0.283 0.000 1.689 219 H CA -1.439 54.438 56.048 -0.285 0.000 1.205 219 H CB 3.390 33.063 29.762 -0.148 0.000 1.575 219 H HN 0.335 8.681 8.280 0.110 0.000 0.704 220 H N -0.220 118.922 119.070 0.120 0.000 2.637 220 H HA 0.195 nan 4.556 nan 0.000 0.363 220 H C -0.889 174.473 175.328 0.056 0.000 1.131 220 H CA -0.798 55.283 56.048 0.055 0.000 1.183 220 H CB 2.359 32.132 29.762 0.018 0.000 1.637 220 H HN 0.081 8.410 8.280 0.082 0.000 0.531 221 N N 0.000 118.803 118.700 0.172 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.109 53.050 0.098 0.000 0.885 221 N CB 0.000 38.535 38.487 0.081 0.000 1.341 221 N HN 0.000 8.486 8.380 0.177 0.000 0.667