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 1n3t_1_K 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 SVKARGIRDA 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N 1.592 117.297 115.700 0.009 0.000 2.612 2 S HA 0.466 4.936 4.470 0.000 0.000 0.193 2 S C 0.733 175.338 174.600 0.008 0.000 0.898 2 S CA 0.390 58.594 58.200 0.007 0.000 0.872 2 S CB 0.107 63.307 63.200 0.000 0.000 0.843 2 S HN 0.440 nan 8.310 nan 0.000 0.611 3 L N -0.361 120.863 121.223 0.003 0.000 3.223 3 L HA 0.530 4.870 4.340 0.000 0.000 0.228 3 L C -0.683 176.191 176.870 0.008 0.000 1.946 3 L CA -0.505 54.338 54.840 0.005 0.000 1.946 3 L CB 1.003 43.050 42.059 -0.020 0.000 1.990 3 L HN 0.458 nan 8.230 nan 0.000 0.553 4 S N -1.609 114.091 115.700 -0.000 0.000 2.599 4 S HA 0.416 4.886 4.470 0.000 0.000 0.287 4 S C 0.033 174.626 174.600 -0.012 0.000 1.105 4 S CA -0.787 57.420 58.200 0.013 0.000 0.899 4 S CB 2.499 65.733 63.200 0.057 0.000 1.100 4 S HN 0.481 nan 8.310 nan 0.000 0.482 5 K N 0.874 121.275 120.400 0.001 0.000 2.032 5 K HA -0.131 4.189 4.320 0.000 0.000 0.209 5 K C 1.634 178.222 176.600 -0.021 0.000 1.048 5 K CA 2.071 58.353 56.287 -0.009 0.000 0.927 5 K CB -0.284 32.219 32.500 0.005 0.000 0.712 5 K HN 0.669 nan 8.250 nan 0.000 0.441 6 E N 0.798 121.004 120.200 0.011 0.000 2.047 6 E HA -0.123 4.227 4.350 0.000 0.000 0.191 6 E C 1.962 178.464 176.600 -0.164 0.000 0.987 6 E CA 1.156 57.569 56.400 0.022 0.000 0.799 6 E CB -0.286 29.519 29.700 0.174 0.000 0.752 6 E HN 0.321 nan 8.360 nan 0.000 0.449 7 A N 1.289 123.939 122.820 -0.283 0.000 1.958 7 A HA -0.252 4.068 4.320 0.000 0.000 0.221 7 A C 2.333 179.661 177.584 -0.427 0.000 1.178 7 A CA 2.195 53.825 52.037 -0.680 0.000 0.642 7 A CB -0.965 17.861 19.000 -0.290 0.000 0.816 7 A HN 0.303 nan 8.150 nan 0.000 0.453 8 A N -0.400 122.278 122.820 -0.236 0.000 1.832 8 A HA 0.013 4.333 4.320 0.000 0.000 0.214 8 A C 2.141 179.644 177.584 -0.136 0.000 1.200 8 A CA 1.405 53.340 52.037 -0.171 0.000 0.610 8 A CB -0.799 18.143 19.000 -0.096 0.000 0.842 8 A HN 0.458 nan 8.150 nan 0.000 0.444 9 L N -0.307 120.859 121.223 -0.096 0.000 2.034 9 L HA -0.274 4.066 4.340 0.000 0.000 0.217 9 L C 2.579 179.420 176.870 -0.049 0.000 1.077 9 L CA 1.733 56.539 54.840 -0.056 0.000 0.769 9 L CB -0.732 41.314 42.059 -0.022 0.000 0.890 9 L HN 0.283 nan 8.230 nan 0.000 0.435 10 V N -0.984 118.897 119.914 -0.056 0.000 2.261 10 V HA -0.344 3.776 4.120 0.000 0.000 0.246 10 V C 2.448 178.575 176.094 0.055 0.000 1.047 10 V CA 2.234 64.563 62.300 0.048 0.000 1.015 10 V CB -0.767 31.109 31.823 0.089 0.000 0.642 10 V HN 0.520 nan 8.190 nan 0.000 0.446 11 H N 0.709 119.621 119.070 -0.264 0.000 2.267 11 H HA -0.188 4.368 4.556 0.000 0.000 0.297 11 H C 2.277 177.486 175.328 -0.199 0.000 1.080 11 H CA 2.464 58.254 56.048 -0.431 0.000 1.278 11 H CB -0.230 28.927 29.762 -1.009 0.000 1.365 11 H HN 0.531 nan 8.280 nan 0.000 0.489 12 E N -0.098 119.954 120.200 -0.247 0.000 2.033 12 E HA -0.239 4.111 4.350 0.000 0.000 0.199 12 E C 2.387 178.888 176.600 -0.166 0.000 1.011 12 E CA 1.111 57.370 56.400 -0.234 0.000 0.815 12 E CB -0.356 29.269 29.700 -0.126 0.000 0.755 12 E HN 0.617 nan 8.360 nan 0.000 0.451 13 A N 0.787 123.553 122.820 -0.091 0.000 2.076 13 A HA -0.167 4.153 4.320 0.000 0.000 0.220 13 A C 2.110 179.664 177.584 -0.050 0.000 1.160 13 A CA 1.103 53.111 52.037 -0.050 0.000 0.653 13 A CB -0.447 18.547 19.000 -0.010 0.000 0.801 13 A HN 0.155 nan 8.150 nan 0.000 0.455 14 L N -1.092 120.096 121.223 -0.058 0.000 2.127 14 L HA -0.066 4.274 4.340 0.000 0.000 0.203 14 L C 2.406 179.222 176.870 -0.089 0.000 1.080 14 L CA 0.639 55.454 54.840 -0.042 0.000 0.768 14 L CB -0.257 41.832 42.059 0.051 0.000 0.924 14 L HN 0.244 nan 8.230 nan 0.000 0.444 15 V N 0.047 119.851 119.914 -0.183 0.000 2.427 15 V HA -0.217 3.904 4.120 0.000 0.000 0.248 15 V C 2.753 178.778 176.094 -0.115 0.000 1.051 15 V CA 1.502 63.694 62.300 -0.180 0.000 1.048 15 V CB -0.905 30.738 31.823 -0.300 0.000 0.666 15 V HN 0.439 nan 8.190 nan 0.000 0.456 16 A N 0.426 123.181 122.820 -0.108 0.000 1.892 16 A HA -0.304 4.016 4.320 0.000 0.000 0.218 16 A C 2.348 179.900 177.584 -0.053 0.000 1.188 16 A CA 2.463 54.456 52.037 -0.073 0.000 0.631 16 A CB -0.528 18.435 19.000 -0.063 0.000 0.822 16 A HN 0.453 nan 8.150 nan 0.000 0.447 17 R N -1.519 118.952 120.500 -0.049 0.000 2.276 17 R HA 0.182 4.522 4.340 0.000 0.000 0.203 17 R C 1.117 177.395 176.300 -0.036 0.000 1.017 17 R CA 0.943 57.021 56.100 -0.037 0.000 1.010 17 R CB -0.220 30.059 30.300 -0.034 0.000 0.900 17 R HN 0.876 nan 8.270 nan 0.000 0.469 18 G N 0.180 108.955 108.800 -0.043 0.000 2.225 18 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 18 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 18 G C 0.242 175.125 174.900 -0.028 0.000 1.060 18 G CA 0.263 45.342 45.100 -0.035 0.000 0.833 18 G HN 0.339 nan 8.290 nan 0.000 0.498 19 L N -0.748 120.454 121.223 -0.034 0.000 2.693 19 L HA 0.279 4.619 4.340 0.000 0.000 0.235 19 L C 1.213 178.066 176.870 -0.027 0.000 1.127 19 L CA -0.391 54.427 54.840 -0.037 0.000 0.914 19 L CB 0.108 42.133 42.059 -0.058 0.000 1.193 19 L HN 0.162 nan 8.230 nan 0.000 0.502 20 E N 0.946 121.145 120.200 -0.000 0.000 2.408 20 E HA 0.077 4.427 4.350 0.000 0.000 0.259 20 E C -0.123 176.506 176.600 0.048 0.000 1.110 20 E CA 0.184 56.619 56.400 0.058 0.000 0.929 20 E CB 0.944 30.692 29.700 0.080 0.000 0.971 20 E HN -0.065 nan 8.360 nan 0.000 0.438 21 T N 4.427 119.026 114.554 0.075 0.000 2.834 21 T HA 0.146 4.496 4.350 0.000 0.000 0.298 21 T C -2.235 172.483 174.700 0.031 0.000 0.966 21 T CA -1.071 61.052 62.100 0.038 0.000 1.141 21 T CB 0.300 69.186 68.868 0.030 0.000 0.905 21 T HN 0.140 nan 8.240 nan 0.000 0.535 22 P HA 0.037 nan 4.420 nan 0.000 0.227 22 P C -0.913 176.385 177.300 -0.004 0.000 1.036 22 P CA 0.242 63.340 63.100 -0.003 0.000 1.080 22 P CB -0.081 31.606 31.700 -0.021 0.000 1.046 23 L N 3.123 124.356 121.223 0.016 0.000 2.323 23 L HA 0.538 4.878 4.340 0.000 0.000 0.265 23 L C 0.561 177.438 176.870 0.012 0.000 1.012 23 L CA -0.690 54.160 54.840 0.017 0.000 0.820 23 L CB 1.857 43.947 42.059 0.052 0.000 1.334 23 L HN 0.099 nan 8.230 nan 0.000 0.427 24 R N 1.154 121.654 120.500 0.001 0.000 2.532 24 R HA 0.513 4.853 4.340 0.000 0.000 0.295 24 R C -2.292 174.003 176.300 -0.008 0.000 0.968 24 R CA -1.752 54.343 56.100 -0.009 0.000 0.916 24 R CB 1.392 31.679 30.300 -0.022 0.000 1.124 24 R HN 0.361 nan 8.270 nan 0.000 0.463 25 P HA 0.007 nan 4.420 nan 0.000 0.255 25 P C -2.099 175.172 177.300 -0.048 0.000 1.173 25 P CA -0.663 62.427 63.100 -0.017 0.000 0.780 25 P CB 0.351 32.038 31.700 -0.021 0.000 0.758 26 P HA -0.242 nan 4.420 nan 0.000 0.218 26 P C 0.761 177.963 177.300 -0.164 0.000 1.147 26 P CA 1.063 64.125 63.100 -0.063 0.000 0.827 26 P CB 0.031 31.722 31.700 -0.015 0.000 0.778 27 V N -3.507 116.323 119.914 -0.141 0.000 0.684 27 V HA -0.320 3.800 4.120 0.000 0.000 0.092 27 V C 0.749 176.765 176.094 -0.129 0.000 0.882 27 V CA 2.029 64.211 62.300 -0.196 0.000 3.118 27 V CB -2.179 29.402 31.823 -0.404 0.000 0.250 27 V HN 0.388 nan 8.190 nan 0.000 0.195 28 H N 1.453 120.534 119.070 0.019 0.000 2.488 28 H HA 0.728 5.284 4.556 0.000 0.000 0.347 28 H C -0.211 175.131 175.328 0.022 0.000 1.174 28 H CA -0.640 55.419 56.048 0.018 0.000 1.307 28 H CB 0.364 30.137 29.762 0.018 0.000 1.517 28 H HN 0.629 nan 8.280 nan 0.000 0.554 29 E N 1.983 122.313 120.200 0.216 0.000 1.924 29 E HA 0.065 4.415 4.350 0.000 0.000 0.261 29 E C -0.429 176.260 176.600 0.148 0.000 1.088 29 E CA -0.426 56.067 56.400 0.154 0.000 0.909 29 E CB 0.319 30.071 29.700 0.087 0.000 1.112 29 E HN 0.552 nan 8.360 nan 0.000 0.425 30 M N 3.169 122.898 119.600 0.216 0.000 2.303 30 M HA -0.030 4.450 4.480 0.000 0.000 0.350 30 M C 0.035 176.381 176.300 0.076 0.000 1.518 30 M CA -0.079 55.287 55.300 0.110 0.000 1.070 30 M CB 0.264 32.959 32.600 0.158 0.000 1.910 30 M HN 0.194 nan 8.290 nan 0.000 0.458 31 D N 4.012 124.437 120.400 0.041 0.000 2.648 31 D HA -0.145 4.496 4.640 0.000 0.000 0.229 31 D C 0.681 177.013 176.300 0.053 0.000 1.119 31 D CA 0.697 54.721 54.000 0.040 0.000 0.850 31 D CB 0.612 41.425 40.800 0.023 0.000 1.169 31 D HN 0.779 nan 8.370 nan 0.000 0.489 32 N N 2.549 121.283 118.700 0.057 0.000 2.166 32 N HA -0.172 4.568 4.740 0.000 0.000 0.186 32 N C 1.091 176.642 175.510 0.068 0.000 1.019 32 N CA 1.422 54.512 53.050 0.068 0.000 0.856 32 N CB 0.099 38.625 38.487 0.065 0.000 0.993 32 N HN 0.560 nan 8.380 nan 0.000 0.426 33 E N -1.347 118.886 120.200 0.054 0.000 2.204 33 E HA -0.088 4.262 4.350 0.000 0.000 0.194 33 E C 1.600 178.228 176.600 0.047 0.000 0.989 33 E CA 1.264 57.695 56.400 0.051 0.000 0.824 33 E CB -0.052 29.667 29.700 0.033 0.000 0.756 33 E HN 0.346 nan 8.360 nan 0.000 0.477 34 T N 0.695 115.275 114.554 0.042 0.000 2.821 34 T HA -0.095 4.255 4.350 0.000 0.000 0.267 34 T C 1.743 176.476 174.700 0.055 0.000 1.046 34 T CA 0.887 63.009 62.100 0.036 0.000 1.139 34 T CB -0.062 68.821 68.868 0.025 0.000 0.871 34 T HN 0.128 nan 8.240 nan 0.000 0.454 35 R N 1.150 121.696 120.500 0.076 0.000 2.066 35 R HA 0.014 4.354 4.340 0.000 0.000 0.232 35 R C 2.501 178.868 176.300 0.112 0.000 1.131 35 R CA 1.056 57.216 56.100 0.101 0.000 0.955 35 R CB -0.181 30.187 30.300 0.114 0.000 0.851 35 R HN 0.378 nan 8.270 nan 0.000 0.432 36 K N 0.591 121.057 120.400 0.111 0.000 2.209 36 K HA -0.086 4.234 4.320 0.000 0.000 0.204 36 K C 2.113 178.778 176.600 0.109 0.000 1.048 36 K CA 1.712 58.075 56.287 0.126 0.000 0.940 36 K CB -0.012 32.572 32.500 0.140 0.000 0.729 36 K HN 0.216 nan 8.250 nan 0.000 0.451 37 S N 0.778 116.522 115.700 0.072 0.000 2.446 37 S HA 0.040 4.511 4.470 0.000 0.000 0.225 37 S C 1.944 176.556 174.600 0.021 0.000 1.016 37 S CA 0.317 58.539 58.200 0.036 0.000 0.943 37 S CB -0.197 63.008 63.200 0.009 0.000 0.786 37 S HN 0.142 nan 8.310 nan 0.000 0.508 38 L N 0.650 121.898 121.223 0.042 0.000 2.162 38 L HA 0.219 4.559 4.340 0.000 0.000 0.205 38 L C 2.379 179.292 176.870 0.073 0.000 1.086 38 L CA 0.792 55.648 54.840 0.025 0.000 0.778 38 L CB -0.409 41.692 42.059 0.070 0.000 0.928 38 L HN 0.263 nan 8.230 nan 0.000 0.446 39 I N -0.019 120.643 120.570 0.152 0.000 2.353 39 I HA -0.208 3.962 4.170 0.000 0.000 0.248 39 I C 2.772 178.977 176.117 0.147 0.000 1.119 39 I CA 0.923 62.357 61.300 0.224 0.000 1.417 39 I CB -0.345 37.784 38.000 0.214 0.000 1.078 39 I HN 0.178 nan 8.210 nan 0.000 0.421 40 A N 1.106 123.975 122.820 0.083 0.000 1.902 40 A HA -0.133 4.187 4.320 0.000 0.000 0.217 40 A C 2.445 180.041 177.584 0.021 0.000 1.181 40 A CA 1.877 53.945 52.037 0.052 0.000 0.623 40 A CB -1.406 17.635 19.000 0.069 0.000 0.818 40 A HN 0.439 nan 8.150 nan 0.000 0.443 41 G N -1.266 107.514 108.800 -0.033 0.000 2.440 41 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 41 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 41 G C 1.506 176.351 174.900 -0.092 0.000 1.154 41 G CA 1.190 46.231 45.100 -0.099 0.000 0.767 41 G HN 0.655 nan 8.290 nan 0.000 0.552 42 H N -0.211 118.874 119.070 0.025 0.000 2.387 42 H HA 0.013 4.569 4.556 0.000 0.000 0.299 42 H C 2.715 178.054 175.328 0.018 0.000 1.090 42 H CA 1.321 57.384 56.048 0.024 0.000 1.332 42 H CB -0.050 29.734 29.762 0.037 0.000 1.386 42 H HN 0.236 nan 8.280 nan 0.000 0.516 43 M N -0.063 119.613 119.600 0.126 0.000 2.156 43 M HA -0.075 4.405 4.480 0.000 0.000 0.264 43 M C 2.257 178.582 176.300 0.042 0.000 1.067 43 M CA 0.952 56.291 55.300 0.064 0.000 1.131 43 M CB -1.250 31.358 32.600 0.014 0.000 1.368 43 M HN 0.101 nan 8.290 nan 0.000 0.416 44 T N 0.685 115.256 114.554 0.029 0.000 2.778 44 T HA -0.155 4.195 4.350 0.000 0.000 0.269 44 T C 1.786 176.498 174.700 0.020 0.000 1.050 44 T CA 1.262 63.371 62.100 0.015 0.000 1.137 44 T CB -0.093 68.775 68.868 0.000 0.000 0.860 44 T HN 0.319 nan 8.240 nan 0.000 0.468 45 E N 0.841 121.061 120.200 0.033 0.000 2.028 45 E HA 0.040 4.390 4.350 0.000 0.000 0.190 45 E C 2.385 179.010 176.600 0.042 0.000 0.984 45 E CA 0.687 57.110 56.400 0.039 0.000 0.800 45 E CB -0.387 29.352 29.700 0.065 0.000 0.758 45 E HN 0.499 nan 8.360 nan 0.000 0.448 46 I N 0.902 121.504 120.570 0.054 0.000 2.248 46 I HA -0.309 3.861 4.170 0.000 0.000 0.248 46 I C 2.610 178.746 176.117 0.031 0.000 1.107 46 I CA 1.163 62.488 61.300 0.042 0.000 1.373 46 I CB -0.350 37.678 38.000 0.046 0.000 1.055 46 I HN 0.099 nan 8.210 nan 0.000 0.418 47 M N -0.267 119.350 119.600 0.027 0.000 2.175 47 M HA -0.213 4.267 4.480 0.000 0.000 0.264 47 M C 2.287 178.597 176.300 0.017 0.000 1.063 47 M CA 1.721 57.033 55.300 0.020 0.000 1.119 47 M CB -0.328 32.281 32.600 0.015 0.000 1.377 47 M HN 0.249 nan 8.290 nan 0.000 0.415 48 Q N 0.136 119.946 119.800 0.017 0.000 2.230 48 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 48 Q C 1.823 177.831 176.000 0.015 0.000 0.963 48 Q CA 0.882 56.693 55.803 0.014 0.000 0.866 48 Q CB -0.045 28.700 28.738 0.012 0.000 0.931 48 Q HN 0.545 nan 8.270 nan 0.000 0.452 49 L N 0.195 121.429 121.223 0.019 0.000 2.552 49 L HA -0.029 4.311 4.340 0.000 0.000 0.227 49 L C 1.404 178.285 176.870 0.017 0.000 1.146 49 L CA 0.438 55.289 54.840 0.018 0.000 0.858 49 L CB 0.147 42.218 42.059 0.022 0.000 0.969 49 L HN 0.232 nan 8.230 nan 0.000 0.451 50 L N -0.752 120.481 121.223 0.017 0.000 2.728 50 L HA 0.206 4.546 4.340 0.000 0.000 0.238 50 L C 0.130 177.008 176.870 0.013 0.000 1.143 50 L CA -0.183 54.667 54.840 0.016 0.000 0.937 50 L CB 0.079 42.149 42.059 0.018 0.000 1.225 50 L HN 0.278 nan 8.230 nan 0.000 0.507 51 N N 0.732 119.439 118.700 0.012 0.000 2.754 51 N HA -0.166 4.574 4.740 0.000 0.000 0.248 51 N C -0.407 175.109 175.510 0.009 0.000 1.093 51 N CA 0.667 53.722 53.050 0.010 0.000 0.699 51 N CB -1.652 36.841 38.487 0.009 0.000 1.016 51 N HN 0.324 nan 8.380 nan 0.000 0.552 52 L N 0.961 122.190 121.223 0.009 0.000 2.261 52 L HA 0.173 4.513 4.340 0.000 0.000 0.289 52 L C 0.855 177.729 176.870 0.007 0.000 1.059 52 L CA -0.607 54.238 54.840 0.008 0.000 0.816 52 L CB 0.788 42.852 42.059 0.009 0.000 1.191 52 L HN -0.043 nan 8.230 nan 0.000 0.431 53 D N 4.302 124.705 120.400 0.005 0.000 2.483 53 D HA -0.050 4.590 4.640 0.000 0.000 0.261 53 D C 1.130 177.432 176.300 0.004 0.000 1.318 53 D CA 0.254 54.256 54.000 0.004 0.000 1.201 53 D CB 0.366 41.169 40.800 0.003 0.000 1.127 53 D HN 0.429 nan 8.370 nan 0.000 0.519 54 L N 2.128 123.353 121.223 0.004 0.000 2.721 54 L HA -0.083 4.257 4.340 0.000 0.000 0.241 54 L C 2.082 178.954 176.870 0.002 0.000 1.168 54 L CA 0.413 55.255 54.840 0.004 0.000 0.866 54 L CB -0.431 41.630 42.059 0.004 0.000 0.996 54 L HN 0.403 nan 8.230 nan 0.000 0.451 55 A N -0.693 122.129 122.820 0.002 0.000 1.975 55 A HA -0.114 4.206 4.320 0.000 0.000 0.215 55 A C 0.921 178.506 177.584 0.001 0.000 1.170 55 A CA 0.094 52.132 52.037 0.001 0.000 0.656 55 A CB -0.236 18.764 19.000 0.001 0.000 0.821 55 A HN 0.375 nan 8.150 nan 0.000 0.449 56 D N 1.017 121.418 120.400 0.002 0.000 2.533 56 D HA -0.035 4.605 4.640 0.000 0.000 0.236 56 D C 1.057 177.358 176.300 0.002 0.000 1.137 56 D CA 0.676 54.677 54.000 0.001 0.000 0.867 56 D CB 0.537 41.338 40.800 0.002 0.000 1.170 56 D HN 0.446 nan 8.370 nan 0.000 0.474 57 D N 1.681 122.081 120.400 0.001 0.000 2.311 57 D HA -0.184 4.456 4.640 0.000 0.000 0.212 57 D C 1.145 177.447 176.300 0.002 0.000 0.972 57 D CA 0.707 54.708 54.000 0.002 0.000 0.887 57 D CB 0.163 40.963 40.800 0.001 0.000 0.915 57 D HN 0.235 nan 8.370 nan 0.000 0.497 58 S N -0.231 115.470 115.700 0.002 0.000 2.433 58 S HA 0.110 4.580 4.470 0.000 0.000 0.216 58 S C 2.107 176.708 174.600 0.001 0.000 1.031 58 S CA -0.262 57.938 58.200 0.001 0.000 0.931 58 S CB -0.290 62.909 63.200 -0.001 0.000 0.875 58 S HN 0.193 nan 8.310 nan 0.000 0.553 59 L N 1.878 123.102 121.223 0.001 0.000 2.349 59 L HA -0.099 4.241 4.340 0.000 0.000 0.220 59 L C 2.572 179.444 176.870 0.004 0.000 1.130 59 L CA 1.034 55.874 54.840 0.001 0.000 0.791 59 L CB -0.505 41.555 42.059 0.002 0.000 0.918 59 L HN 0.496 nan 8.230 nan 0.000 0.444 60 M N -0.335 119.269 119.600 0.006 0.000 2.108 60 M HA -0.214 4.266 4.480 0.000 0.000 0.261 60 M C 1.955 178.265 176.300 0.017 0.000 1.066 60 M CA 1.737 57.042 55.300 0.009 0.000 1.107 60 M CB 0.050 32.654 32.600 0.007 0.000 1.356 60 M HN 0.140 nan 8.290 nan 0.000 0.406 61 E N -0.429 119.783 120.200 0.021 0.000 2.299 61 E HA -0.041 4.309 4.350 0.000 0.000 0.193 61 E C 1.821 178.439 176.600 0.031 0.000 0.998 61 E CA 1.029 57.454 56.400 0.041 0.000 0.851 61 E CB -0.436 29.290 29.700 0.045 0.000 0.795 61 E HN 0.517 nan 8.360 nan 0.000 0.492 62 T N 1.680 116.236 114.554 0.004 0.000 2.635 62 T HA -0.202 4.148 4.350 0.000 0.000 0.265 62 T C -0.898 173.783 174.700 -0.032 0.000 1.058 62 T CA 2.234 64.322 62.100 -0.020 0.000 1.162 62 T CB -1.293 67.566 68.868 -0.016 0.000 0.859 62 T HN 0.174 nan 8.240 nan 0.000 0.449 63 P HA -0.157 nan 4.420 nan 0.000 0.213 63 P C 1.328 178.634 177.300 0.010 0.000 1.170 63 P CA 1.580 64.678 63.100 -0.003 0.000 0.902 63 P CB -0.155 31.558 31.700 0.021 0.000 0.789 64 H N -0.158 118.889 119.070 -0.039 0.000 2.422 64 H HA -0.074 4.482 4.556 0.000 0.000 0.298 64 H C 1.978 177.279 175.328 -0.045 0.000 1.098 64 H CA 1.672 57.700 56.048 -0.033 0.000 1.315 64 H CB -0.401 29.348 29.762 -0.021 0.000 1.382 64 H HN -0.070 nan 8.280 nan 0.000 0.523 65 R N -0.176 120.175 120.500 -0.249 0.000 2.070 65 R HA -0.081 4.259 4.340 0.000 0.000 0.232 65 R C 2.608 178.751 176.300 -0.261 0.000 1.138 65 R CA 1.756 57.675 56.100 -0.301 0.000 0.936 65 R CB -0.375 29.829 30.300 -0.159 0.000 0.839 65 R HN 0.362 nan 8.270 nan 0.000 0.429 66 I N 0.779 121.208 120.570 -0.235 0.000 2.118 66 I HA -0.336 3.834 4.170 0.000 0.000 0.241 66 I C 2.703 178.547 176.117 -0.455 0.000 1.070 66 I CA 1.478 62.557 61.300 -0.368 0.000 1.327 66 I CB -0.615 37.150 38.000 -0.393 0.000 1.034 66 I HN 0.244 nan 8.210 nan 0.000 0.405 67 A N 0.759 123.405 122.820 -0.290 0.000 1.884 67 A HA -0.315 4.005 4.320 0.000 0.000 0.219 67 A C 2.430 179.997 177.584 -0.029 0.000 1.197 67 A CA 2.292 54.260 52.037 -0.116 0.000 0.637 67 A CB -0.697 18.311 19.000 0.013 0.000 0.827 67 A HN 0.371 nan 8.150 nan 0.000 0.450 68 K N -0.766 119.561 120.400 -0.120 0.000 2.097 68 K HA -0.112 4.208 4.320 0.000 0.000 0.206 68 K C 2.068 178.647 176.600 -0.035 0.000 1.049 68 K CA 1.681 57.915 56.287 -0.089 0.000 0.933 68 K CB -0.292 32.049 32.500 -0.266 0.000 0.717 68 K HN 0.591 nan 8.250 nan 0.000 0.442 69 M N -0.063 119.495 119.600 -0.070 0.000 2.229 69 M HA -0.172 4.308 4.480 0.000 0.000 0.264 69 M C 1.295 177.663 176.300 0.113 0.000 1.063 69 M CA 1.351 56.637 55.300 -0.024 0.000 1.114 69 M CB -0.042 32.521 32.600 -0.062 0.000 1.387 69 M HN 0.058 nan 8.290 nan 0.000 0.420 70 Y N -0.157 120.150 120.300 0.012 0.000 2.153 70 Y HA -0.083 4.467 4.550 0.000 0.000 0.289 70 Y C 2.526 178.568 175.900 0.236 0.000 1.119 70 Y CA 1.108 59.316 58.100 0.180 0.000 1.116 70 Y CB -1.189 37.476 38.460 0.341 0.000 1.004 70 Y HN -0.012 nan 8.280 nan 0.000 0.501 71 V N 0.106 120.227 119.914 0.345 0.000 2.379 71 V HA -0.201 3.919 4.120 0.000 0.000 0.245 71 V C 1.579 177.759 176.094 0.145 0.000 1.044 71 V CA 2.156 64.593 62.300 0.228 0.000 1.036 71 V CB -0.425 31.506 31.823 0.180 0.000 0.664 71 V HN 0.261 nan 8.190 nan 0.000 0.453 72 D N -1.097 119.362 120.400 0.097 0.000 2.327 72 D HA 0.036 4.676 4.640 0.000 0.000 0.205 72 D C 1.686 177.998 176.300 0.020 0.000 0.989 72 D CA 0.542 54.574 54.000 0.054 0.000 0.873 72 D CB 0.451 41.272 40.800 0.035 0.000 0.955 72 D HN 0.648 nan 8.370 nan 0.000 0.515 73 E N 0.345 120.542 120.200 -0.005 0.000 2.933 73 E HA 0.167 4.517 4.350 0.000 0.000 0.246 73 E C 1.978 178.493 176.600 -0.141 0.000 1.066 73 E CA -0.381 55.981 56.400 -0.063 0.000 0.984 73 E CB -0.189 29.465 29.700 -0.077 0.000 2.860 73 E HN 0.032 nan 8.360 nan 0.000 0.586 74 I N -0.238 120.165 120.570 -0.277 0.000 2.730 74 I HA -0.188 3.982 4.170 0.000 0.000 0.266 74 I C 0.493 176.228 176.117 -0.636 0.000 1.228 74 I CA 1.504 62.501 61.300 -0.504 0.000 1.445 74 I CB -0.078 37.500 38.000 -0.703 0.000 1.102 74 I HN 0.060 nan 8.210 nan 0.000 0.464 75 F N 0.487 120.380 119.950 -0.095 0.000 2.838 75 F HA 0.232 4.760 4.527 0.000 0.000 0.329 75 F C 2.229 177.964 175.800 -0.108 0.000 1.116 75 F CA 0.040 57.958 58.000 -0.137 0.000 1.155 75 F CB -0.525 38.387 39.000 -0.147 0.000 1.106 75 F HN 0.082 nan 8.300 nan 0.000 0.538 76 S N -0.409 115.321 115.700 0.050 0.000 2.462 76 S HA -0.153 4.317 4.470 0.000 0.000 0.243 76 S C 2.157 176.751 174.600 -0.010 0.000 1.003 76 S CA 1.238 59.461 58.200 0.038 0.000 0.970 76 S CB -0.925 62.291 63.200 0.028 0.000 0.762 76 S HN 0.397 nan 8.310 nan 0.000 0.510 77 G N 0.666 109.377 108.800 -0.149 0.000 2.848 77 G HA2 0.245 4.205 3.960 0.000 0.000 0.208 77 G HA3 0.245 4.205 3.960 0.000 0.000 0.208 77 G C 0.953 175.562 174.900 -0.485 0.000 1.152 77 G CA -0.065 44.712 45.100 -0.538 0.000 0.789 77 G HN 0.557 nan 8.290 nan 0.000 0.531 78 L N -0.109 121.019 121.223 -0.159 0.000 2.591 78 L HA 0.224 4.564 4.340 0.000 0.000 0.228 78 L C 0.111 176.984 176.870 0.004 0.000 1.133 78 L CA -0.005 54.791 54.840 -0.074 0.000 0.880 78 L CB 0.349 42.393 42.059 -0.025 0.000 1.033 78 L HN 0.029 nan 8.230 nan 0.000 0.450 79 D N -1.465 118.950 120.400 0.025 0.000 2.481 79 D HA 0.092 4.732 4.640 0.000 0.000 0.246 79 D C 0.215 176.609 176.300 0.156 0.000 1.109 79 D CA -0.575 53.486 54.000 0.102 0.000 0.845 79 D CB 1.132 41.989 40.800 0.096 0.000 1.160 79 D HN -0.066 nan 8.370 nan 0.000 0.534 80 Y N 2.006 122.373 120.300 0.111 0.000 2.632 80 Y HA 0.082 4.632 4.550 0.000 0.000 0.301 80 Y C 2.133 178.056 175.900 0.039 0.000 1.172 80 Y CA 0.660 58.817 58.100 0.095 0.000 1.328 80 Y CB 0.069 38.462 38.460 -0.113 0.000 1.016 80 Y HN 0.580 nan 8.280 nan 0.000 0.529 81 A N -0.451 122.462 122.820 0.155 0.000 2.235 81 A HA -0.056 4.264 4.320 0.000 0.000 0.208 81 A C 1.654 179.287 177.584 0.082 0.000 1.172 81 A CA 0.936 53.032 52.037 0.098 0.000 0.786 81 A CB -0.227 18.820 19.000 0.079 0.000 0.804 81 A HN 0.367 nan 8.150 nan 0.000 0.479 82 N N -1.465 117.298 118.700 0.105 0.000 2.197 82 N HA 0.098 4.838 4.740 0.000 0.000 0.201 82 N C -0.195 175.275 175.510 -0.067 0.000 1.148 82 N CA -0.272 52.823 53.050 0.074 0.000 0.883 82 N CB 0.071 38.654 38.487 0.159 0.000 1.012 82 N HN 0.415 nan 8.380 nan 0.000 0.507 83 F N 5.292 124.969 119.950 -0.454 0.000 2.579 83 F HA -0.013 4.514 4.527 0.000 0.000 0.397 83 F C -1.429 174.095 175.800 -0.460 0.000 1.027 83 F CA -1.455 56.025 58.000 -0.865 0.000 1.217 83 F CB 0.236 38.864 39.000 -0.620 0.000 0.986 83 F HN 0.040 nan 8.300 nan 0.000 0.551 84 P HA -0.009 nan 4.420 nan 0.000 0.269 84 P C -1.401 175.660 177.300 -0.399 0.000 1.215 84 P CA -0.216 62.561 63.100 -0.539 0.000 0.780 84 P CB 0.456 31.823 31.700 -0.554 0.000 0.898 85 K N 2.769 123.049 120.400 -0.200 0.000 2.338 85 K HA 0.299 4.620 4.320 0.000 0.000 0.290 85 K C 0.364 176.898 176.600 -0.111 0.000 1.069 85 K CA -0.250 55.977 56.287 -0.100 0.000 0.941 85 K CB -0.109 32.355 32.500 -0.059 0.000 1.023 85 K HN 0.409 nan 8.250 nan 0.000 0.477 86 I N 2.395 122.918 120.570 -0.077 0.000 2.581 86 I HA 0.086 4.256 4.170 0.000 0.000 0.288 86 I C 0.662 176.763 176.117 -0.027 0.000 1.047 86 I CA -0.010 61.252 61.300 -0.063 0.000 1.374 86 I CB 1.282 39.270 38.000 -0.020 0.000 1.423 86 I HN 0.631 nan 8.210 nan 0.000 0.549 87 T N 5.493 120.031 114.554 -0.028 0.000 3.032 87 T HA 0.706 5.056 4.350 0.000 0.000 0.312 87 T C -0.996 173.700 174.700 -0.006 0.000 1.078 87 T CA -0.795 61.298 62.100 -0.012 0.000 1.028 87 T CB 0.919 69.779 68.868 -0.013 0.000 1.091 87 T HN 0.422 nan 8.240 nan 0.000 0.457 88 L N 3.112 124.337 121.223 0.004 0.000 2.333 88 L HA 0.782 5.122 4.340 0.000 0.000 0.263 88 L C -0.730 176.152 176.870 0.020 0.000 1.014 88 L CA -1.479 53.368 54.840 0.013 0.000 0.820 88 L CB 2.216 44.282 42.059 0.012 0.000 1.352 88 L HN 0.606 nan 8.230 nan 0.000 0.421 89 I N 0.137 120.725 120.570 0.031 0.000 2.608 89 I HA 0.258 4.428 4.170 0.000 0.000 0.295 89 I C -0.052 176.087 176.117 0.037 0.000 1.049 89 I CA -0.607 60.711 61.300 0.031 0.000 1.063 89 I CB 2.477 40.496 38.000 0.031 0.000 1.248 89 I HN 0.680 nan 8.210 nan 0.000 0.424 90 E N 3.625 123.844 120.200 0.030 0.000 2.529 90 E HA -0.142 4.208 4.350 0.000 0.000 0.259 90 E C 0.073 176.695 176.600 0.036 0.000 0.966 90 E CA 0.090 56.508 56.400 0.031 0.000 0.937 90 E CB 0.429 30.143 29.700 0.023 0.000 0.923 90 E HN 0.368 nan 8.360 nan 0.000 0.468 91 N N 3.995 122.720 118.700 0.041 0.000 3.193 91 N HA -0.029 4.711 4.740 0.000 0.000 0.312 91 N C 0.096 175.624 175.510 0.030 0.000 1.261 91 N CA 0.324 53.400 53.050 0.043 0.000 1.208 91 N CB 0.126 38.644 38.487 0.052 0.000 1.471 91 N HN 0.357 nan 8.380 nan 0.000 0.548 92 K N 0.443 120.859 120.400 0.025 0.000 2.288 92 K HA -0.027 4.293 4.320 0.000 0.000 0.201 92 K C 0.969 177.579 176.600 0.016 0.000 1.048 92 K CA 0.972 57.271 56.287 0.019 0.000 0.956 92 K CB 0.129 32.639 32.500 0.017 0.000 0.746 92 K HN 0.381 nan 8.250 nan 0.000 0.461 93 M N 0.612 120.223 119.600 0.018 0.000 2.558 93 M HA 0.034 4.514 4.480 0.000 0.000 0.255 93 M C -0.278 176.028 176.300 0.011 0.000 1.113 93 M CA 0.654 55.961 55.300 0.013 0.000 1.097 93 M CB -0.206 32.402 32.600 0.013 0.000 1.426 93 M HN -0.171 nan 8.290 nan 0.000 0.488 94 K N 0.132 120.540 120.400 0.014 0.000 3.419 94 K HA -0.109 4.211 4.320 0.000 0.000 0.272 94 K C -1.050 175.554 176.600 0.006 0.000 0.973 94 K CA 0.116 56.410 56.287 0.012 0.000 0.749 94 K CB -2.270 30.235 32.500 0.008 0.000 1.403 94 K HN 0.166 nan 8.250 nan 0.000 0.456 95 V N 2.401 122.318 119.914 0.006 0.000 2.364 95 V HA -0.013 4.107 4.120 0.000 0.000 0.252 95 V C 1.224 177.308 176.094 -0.017 0.000 1.075 95 V CA 0.396 62.691 62.300 -0.009 0.000 1.033 95 V CB 0.379 32.191 31.823 -0.017 0.000 1.116 95 V HN 0.489 nan 8.190 nan 0.000 0.488 96 D N 2.459 122.848 120.400 -0.019 0.000 2.325 96 D HA 0.057 4.697 4.640 0.000 0.000 0.234 96 D C 0.321 176.596 176.300 -0.040 0.000 1.122 96 D CA -0.112 53.873 54.000 -0.025 0.000 0.850 96 D CB 0.590 41.378 40.800 -0.020 0.000 0.921 96 D HN 0.428 nan 8.370 nan 0.000 0.513 97 E N 0.848 121.021 120.200 -0.045 0.000 2.256 97 E HA 0.287 4.637 4.350 0.000 0.000 0.267 97 E C 0.500 177.058 176.600 -0.070 0.000 0.892 97 E CA -0.836 55.536 56.400 -0.046 0.000 0.775 97 E CB 2.264 31.948 29.700 -0.027 0.000 1.207 97 E HN 0.252 nan 8.360 nan 0.000 0.420 98 M N -0.338 119.235 119.600 -0.044 0.000 2.250 98 M HA 0.296 4.776 4.480 0.000 0.000 0.325 98 M C -0.414 175.839 176.300 -0.077 0.000 1.084 98 M CA -0.214 55.064 55.300 -0.038 0.000 1.161 98 M CB 0.220 32.913 32.600 0.155 0.000 1.481 98 M HN -0.032 nan 8.290 nan 0.000 0.449 99 V N 2.551 122.342 119.914 -0.205 0.000 2.409 99 V HA 0.423 4.543 4.120 0.000 0.000 0.291 99 V C -0.193 175.893 176.094 -0.012 0.000 1.020 99 V CA -0.482 61.720 62.300 -0.163 0.000 0.848 99 V CB 1.709 33.334 31.823 -0.330 0.000 0.990 99 V HN 1.035 nan 8.190 nan 0.000 0.430 100 T N 4.276 118.866 114.554 0.060 0.000 2.823 100 T HA 0.606 4.956 4.350 0.000 0.000 0.279 100 T C -0.414 174.344 174.700 0.097 0.000 0.998 100 T CA -0.481 61.688 62.100 0.116 0.000 0.994 100 T CB 1.833 70.774 68.868 0.122 0.000 0.960 100 T HN 0.309 nan 8.240 nan 0.000 0.448 101 V N 4.789 124.772 119.914 0.115 0.000 2.325 101 V HA 0.402 4.522 4.120 0.000 0.000 0.280 101 V C 0.407 176.549 176.094 0.079 0.000 1.016 101 V CA -0.962 61.392 62.300 0.090 0.000 0.818 101 V CB 0.644 32.527 31.823 0.100 0.000 1.019 101 V HN 0.817 nan 8.190 nan 0.000 0.434 102 R N 2.293 122.827 120.500 0.058 0.000 2.607 102 R HA 0.513 4.853 4.340 0.000 0.000 0.261 102 R C -0.351 175.970 176.300 0.036 0.000 1.051 102 R CA -0.716 55.413 56.100 0.050 0.000 1.110 102 R CB 0.626 30.961 30.300 0.059 0.000 1.158 102 R HN 0.509 nan 8.270 nan 0.000 0.543 103 D N 0.505 120.922 120.400 0.028 0.000 2.704 103 D HA -0.166 4.474 4.640 0.000 0.000 0.232 103 D C -0.365 175.940 176.300 0.008 0.000 1.183 103 D CA 1.036 55.042 54.000 0.010 0.000 0.647 103 D CB -0.699 40.103 40.800 0.004 0.000 1.013 103 D HN 0.443 nan 8.370 nan 0.000 0.415 104 I N 0.608 121.189 120.570 0.017 0.000 2.496 104 I HA -0.016 4.154 4.170 0.000 0.000 0.285 104 I C 1.397 177.518 176.117 0.006 0.000 1.080 104 I CA 0.091 61.401 61.300 0.017 0.000 1.404 104 I CB 0.932 38.950 38.000 0.030 0.000 1.403 104 I HN -0.195 nan 8.210 nan 0.000 0.539 105 T N 7.634 122.187 114.554 -0.001 0.000 2.853 105 T HA 0.295 4.645 4.350 0.000 0.000 0.298 105 T C -0.319 174.378 174.700 -0.005 0.000 0.978 105 T CA 0.081 62.177 62.100 -0.008 0.000 1.152 105 T CB 0.170 69.031 68.868 -0.013 0.000 0.914 105 T HN 0.327 nan 8.240 nan 0.000 0.539 106 L N 4.920 126.138 121.223 -0.008 0.000 2.404 106 L HA 0.549 4.889 4.340 0.000 0.000 0.272 106 L C -0.146 176.710 176.870 -0.022 0.000 0.980 106 L CA -0.565 54.270 54.840 -0.009 0.000 0.836 106 L CB 1.574 43.634 42.059 0.001 0.000 1.238 106 L HN 0.695 nan 8.230 nan 0.000 0.408 107 T N 0.735 115.270 114.554 -0.032 0.000 2.794 107 T HA 0.716 5.066 4.350 0.000 0.000 0.280 107 T C -0.334 174.329 174.700 -0.062 0.000 0.987 107 T CA -0.598 61.473 62.100 -0.048 0.000 0.993 107 T CB 1.789 70.622 68.868 -0.058 0.000 0.939 107 T HN 0.511 nan 8.240 nan 0.000 0.449 108 S N 1.138 116.796 115.700 -0.071 0.000 2.638 108 S HA 0.763 5.233 4.470 0.000 0.000 0.274 108 S C -1.318 173.233 174.600 -0.081 0.000 1.157 108 S CA -0.706 57.448 58.200 -0.077 0.000 0.826 108 S CB 1.820 64.982 63.200 -0.064 0.000 1.139 108 S HN 0.891 nan 8.310 nan 0.000 0.474 109 T N 1.852 116.367 114.554 -0.065 0.000 2.840 109 T HA 0.386 4.736 4.350 0.000 0.000 0.287 109 T C -0.030 174.682 174.700 0.018 0.000 0.991 109 T CA -0.534 61.541 62.100 -0.041 0.000 0.964 109 T CB 0.097 68.903 68.868 -0.104 0.000 0.954 109 T HN 0.942 nan 8.240 nan 0.000 0.438 110 C N 3.439 122.796 119.300 0.096 0.000 2.629 110 C HA 0.302 4.762 4.460 0.000 0.000 0.410 110 C C 1.812 176.956 174.990 0.257 0.000 1.339 110 C CA -0.540 58.603 59.018 0.209 0.000 1.810 110 C CB -0.732 27.198 27.740 0.315 0.000 2.549 110 C HN 1.070 nan 8.230 nan 0.000 0.589 111 E N 1.255 121.610 120.200 0.258 0.000 2.409 111 E HA -0.214 4.136 4.350 0.000 0.000 0.198 111 E C 0.828 177.559 176.600 0.217 0.000 1.024 111 E CA 1.441 57.963 56.400 0.204 0.000 0.861 111 E CB -0.319 29.421 29.700 0.066 0.000 0.788 111 E HN 0.948 nan 8.360 nan 0.000 0.521 112 H N -0.088 119.063 119.070 0.136 0.000 2.415 112 H HA 0.112 4.668 4.556 0.000 0.000 0.297 112 H C 1.151 176.377 175.328 -0.170 0.000 1.048 112 H CA 1.455 57.483 56.048 -0.034 0.000 1.365 112 H CB 0.213 29.940 29.762 -0.058 0.000 1.421 112 H HN 0.329 nan 8.280 nan 0.000 0.533 113 H N -1.930 117.337 119.070 0.328 0.000 3.233 113 H HA 0.102 4.658 4.556 0.000 0.000 0.263 113 H C -0.202 175.349 175.328 0.371 0.000 1.168 113 H CA -0.055 56.147 56.048 0.257 0.000 1.159 113 H CB 0.779 30.663 29.762 0.204 0.000 1.593 113 H HN 0.105 nan 8.280 nan 0.000 0.580 114 F N 1.204 121.277 119.950 0.205 0.000 3.039 114 F HA -0.222 4.305 4.527 0.000 0.000 0.287 114 F C -0.207 175.703 175.800 0.182 0.000 0.956 114 F CA 0.051 58.158 58.000 0.179 0.000 0.971 114 F CB -1.933 37.153 39.000 0.144 0.000 0.943 114 F HN -0.160 nan 8.300 nan 0.000 0.766 115 V N -0.760 119.335 119.914 0.300 0.000 3.019 115 V HA 0.494 4.614 4.120 0.000 0.000 0.317 115 V C 0.802 176.971 176.094 0.125 0.000 1.094 115 V CA -0.902 61.522 62.300 0.205 0.000 1.000 115 V CB 2.127 34.076 31.823 0.211 0.000 1.060 115 V HN 0.171 nan 8.190 nan 0.000 0.443 116 T N 3.558 118.167 114.554 0.092 0.000 2.940 116 T HA 0.381 4.731 4.350 0.000 0.000 0.309 116 T C -0.208 174.547 174.700 0.091 0.000 1.056 116 T CA 0.611 62.745 62.100 0.056 0.000 1.137 116 T CB -0.083 68.779 68.868 -0.009 0.000 0.976 116 T HN 0.374 nan 8.240 nan 0.000 0.547 117 I N 2.744 123.310 120.570 -0.006 0.000 2.439 117 I HA 0.248 4.418 4.170 0.000 0.000 0.283 117 I C -0.601 175.489 176.117 -0.045 0.000 1.023 117 I CA -0.770 60.456 61.300 -0.123 0.000 1.100 117 I CB 1.766 39.591 38.000 -0.292 0.000 1.238 117 I HN 0.511 nan 8.210 nan 0.000 0.445 118 D N 5.243 125.660 120.400 0.028 0.000 2.373 118 D HA 0.671 5.311 4.640 0.000 0.000 0.227 118 D C -0.110 176.189 176.300 -0.001 0.000 1.091 118 D CA 0.083 54.113 54.000 0.050 0.000 0.840 118 D CB 1.409 42.319 40.800 0.183 0.000 1.060 118 D HN 0.691 nan 8.370 nan 0.000 0.502 119 G N 1.968 110.759 108.800 -0.015 0.000 2.788 119 G HA2 0.624 4.584 3.960 0.000 0.000 0.293 119 G HA3 0.624 4.584 3.960 0.000 0.000 0.293 119 G C -1.350 173.542 174.900 -0.014 0.000 1.392 119 G CA -0.786 44.304 45.100 -0.017 0.000 0.810 119 G HN 0.265 nan 8.290 nan 0.000 0.508 120 K N -0.687 119.706 120.400 -0.011 0.000 2.482 120 K HA 0.762 5.082 4.320 0.000 0.000 0.251 120 K C -0.586 176.017 176.600 0.005 0.000 0.936 120 K CA -0.228 56.054 56.287 -0.008 0.000 0.791 120 K CB 2.150 34.636 32.500 -0.023 0.000 1.213 120 K HN 0.864 nan 8.250 nan 0.000 0.428 121 A N 1.579 124.409 122.820 0.018 0.000 2.350 121 A HA 0.754 5.074 4.320 0.000 0.000 0.324 121 A C -0.912 176.700 177.584 0.047 0.000 1.118 121 A CA -0.586 51.473 52.037 0.037 0.000 0.783 121 A CB 1.118 20.147 19.000 0.048 0.000 1.236 121 A HN 0.551 nan 8.150 nan 0.000 0.457 122 T N 1.789 116.383 114.554 0.066 0.000 2.833 122 T HA 0.518 4.868 4.350 0.000 0.000 0.297 122 T C -0.627 174.176 174.700 0.173 0.000 1.015 122 T CA -0.272 61.880 62.100 0.087 0.000 0.963 122 T CB 0.921 69.797 68.868 0.013 0.000 0.955 122 T HN 0.447 nan 8.240 nan 0.000 0.449 123 V N 2.546 122.554 119.914 0.157 0.000 2.513 123 V HA 0.922 5.042 4.120 0.000 0.000 0.299 123 V C -0.058 176.150 176.094 0.190 0.000 1.035 123 V CA -0.731 61.660 62.300 0.151 0.000 0.889 123 V CB 1.558 33.451 31.823 0.117 0.000 0.988 123 V HN 1.077 nan 8.190 nan 0.000 0.440 124 A N 4.450 127.337 122.820 0.111 0.000 2.486 124 A HA 0.969 5.289 4.320 0.000 0.000 0.300 124 A C -1.471 176.212 177.584 0.164 0.000 1.048 124 A CA -0.562 51.560 52.037 0.142 0.000 0.696 124 A CB 1.853 20.971 19.000 0.197 0.000 1.278 124 A HN 1.373 nan 8.150 nan 0.000 0.405 125 Y N -0.754 119.664 120.300 0.197 0.000 2.609 125 Y HA 0.769 5.319 4.550 0.000 0.000 0.336 125 Y C -1.466 174.586 175.900 0.253 0.000 1.129 125 Y CA -1.551 56.720 58.100 0.285 0.000 1.040 125 Y CB 1.068 39.618 38.460 0.150 0.000 1.310 125 Y HN 0.481 nan 8.280 nan 0.000 0.460 126 I N 3.816 124.520 120.570 0.222 0.000 2.347 126 I HA 0.358 4.528 4.170 0.000 0.000 0.283 126 I C -2.460 173.741 176.117 0.140 0.000 1.058 126 I CA -2.058 59.251 61.300 0.014 0.000 1.202 126 I CB 1.018 38.992 38.000 -0.044 0.000 1.386 126 I HN 0.378 nan 8.210 nan 0.000 0.475 127 P HA -0.081 nan 4.420 nan 0.000 0.263 127 P C 0.052 177.443 177.300 0.152 0.000 1.168 127 P CA 0.462 63.719 63.100 0.262 0.000 0.759 127 P CB 1.099 32.883 31.700 0.141 0.000 0.782 128 K N 2.427 122.917 120.400 0.151 0.000 3.038 128 K HA 0.082 4.402 4.320 0.000 0.000 0.232 128 K C 0.635 177.277 176.600 0.069 0.000 1.124 128 K CA 0.022 56.360 56.287 0.086 0.000 1.232 128 K CB 0.109 32.653 32.500 0.073 0.000 1.767 128 K HN 0.246 nan 8.250 nan 0.000 0.463 129 D N 0.604 121.042 120.400 0.062 0.000 2.360 129 D HA 0.064 4.704 4.640 0.000 0.000 0.210 129 D C -0.306 176.026 176.300 0.054 0.000 1.047 129 D CA 0.273 54.303 54.000 0.048 0.000 0.854 129 D CB 0.956 41.777 40.800 0.035 0.000 0.936 129 D HN 0.242 nan 8.370 nan 0.000 0.514 130 S N -0.536 115.208 115.700 0.073 0.000 2.556 130 S HA 0.551 5.021 4.470 0.000 0.000 0.271 130 S C -0.753 173.922 174.600 0.125 0.000 1.135 130 S CA -0.842 57.402 58.200 0.074 0.000 0.858 130 S CB 2.649 65.876 63.200 0.044 0.000 1.114 130 S HN -0.179 nan 8.310 nan 0.000 0.468 131 V N 2.855 122.843 119.914 0.124 0.000 2.357 131 V HA 0.423 4.543 4.120 0.000 0.000 0.284 131 V C -0.140 176.031 176.094 0.128 0.000 1.018 131 V CA -0.704 61.715 62.300 0.199 0.000 0.841 131 V CB 1.111 33.028 31.823 0.157 0.000 0.991 131 V HN 0.865 nan 8.190 nan 0.000 0.437 132 I N 3.426 124.054 120.570 0.098 0.000 2.638 132 I HA 0.274 4.444 4.170 0.000 0.000 0.286 132 I C 1.344 177.496 176.117 0.058 0.000 1.088 132 I CA 0.038 61.345 61.300 0.011 0.000 1.397 132 I CB 0.948 38.881 38.000 -0.111 0.000 1.414 132 I HN 0.734 nan 8.210 nan 0.000 0.566 133 G N 5.494 114.307 108.800 0.023 0.000 2.299 133 G HA2 0.148 4.108 3.960 0.000 0.000 0.256 133 G HA3 0.148 4.108 3.960 0.000 0.000 0.256 133 G C 1.004 175.921 174.900 0.028 0.000 1.259 133 G CA -0.397 44.717 45.100 0.024 0.000 0.943 133 G HN 0.715 nan 8.290 nan 0.000 0.479 134 L N 2.537 123.789 121.223 0.048 0.000 2.034 134 L HA -0.259 4.081 4.340 0.000 0.000 0.217 134 L C 3.083 179.969 176.870 0.027 0.000 1.077 134 L CA 2.072 56.945 54.840 0.054 0.000 0.769 134 L CB -0.378 41.712 42.059 0.051 0.000 0.890 134 L HN 0.724 nan 8.230 nan 0.000 0.435 135 S N -1.301 114.404 115.700 0.007 0.000 2.595 135 S HA -0.065 4.405 4.470 0.000 0.000 0.235 135 S C 1.658 176.239 174.600 -0.033 0.000 0.974 135 S CA 0.370 58.564 58.200 -0.010 0.000 0.942 135 S CB -0.116 63.075 63.200 -0.016 0.000 0.766 135 S HN 0.323 nan 8.310 nan 0.000 0.536 136 K N 1.369 121.748 120.400 -0.036 0.000 2.166 136 K HA 0.319 4.639 4.320 0.000 0.000 0.201 136 K C 1.844 178.405 176.600 -0.066 0.000 1.052 136 K CA 0.595 56.837 56.287 -0.076 0.000 0.969 136 K CB -0.479 31.973 32.500 -0.081 0.000 0.761 136 K HN 0.466 nan 8.250 nan 0.000 0.459 137 I N 1.862 122.420 120.570 -0.021 0.000 2.454 137 I HA -0.253 3.917 4.170 0.000 0.000 0.254 137 I C 1.868 177.993 176.117 0.014 0.000 1.156 137 I CA 0.975 62.280 61.300 0.008 0.000 1.433 137 I CB -0.323 37.708 38.000 0.053 0.000 1.082 137 I HN 0.218 nan 8.210 nan 0.000 0.432 138 N N 0.913 119.613 118.700 0.001 0.000 2.135 138 N HA -0.092 4.648 4.740 0.000 0.000 0.186 138 N C 1.944 177.443 175.510 -0.020 0.000 1.027 138 N CA 0.931 53.981 53.050 -0.000 0.000 0.849 138 N CB -0.073 38.412 38.487 -0.004 0.000 1.002 138 N HN 0.372 nan 8.380 nan 0.000 0.425 139 R N 0.936 121.402 120.500 -0.057 0.000 2.096 139 R HA -0.000 4.340 4.340 0.000 0.000 0.235 139 R C 2.252 178.481 176.300 -0.117 0.000 1.127 139 R CA 0.845 56.886 56.100 -0.098 0.000 0.968 139 R CB -0.324 29.883 30.300 -0.156 0.000 0.861 139 R HN 0.280 nan 8.270 nan 0.000 0.440 140 I N 0.271 120.768 120.570 -0.122 0.000 2.286 140 I HA -0.220 3.950 4.170 0.000 0.000 0.245 140 I C 2.347 178.523 176.117 0.098 0.000 1.104 140 I CA 0.913 62.160 61.300 -0.088 0.000 1.397 140 I CB -0.260 37.720 38.000 -0.033 0.000 1.072 140 I HN -0.058 nan 8.210 nan 0.000 0.417 141 V N 0.476 120.450 119.914 0.100 0.000 2.255 141 V HA -0.305 3.815 4.120 0.000 0.000 0.247 141 V C 2.548 178.703 176.094 0.102 0.000 1.051 141 V CA 1.779 64.159 62.300 0.134 0.000 1.018 141 V CB -0.634 31.238 31.823 0.082 0.000 0.641 141 V HN 0.453 nan 8.190 nan 0.000 0.445 142 Q N -1.241 118.587 119.800 0.046 0.000 2.170 142 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 142 Q C 2.040 178.045 176.000 0.008 0.000 0.976 142 Q CA 1.650 57.463 55.803 0.017 0.000 0.858 142 Q CB -0.522 28.214 28.738 -0.004 0.000 0.907 142 Q HN 0.698 nan 8.270 nan 0.000 0.433 143 F N 0.436 120.284 119.950 -0.169 0.000 2.046 143 F HA -0.235 4.292 4.527 0.000 0.000 0.297 143 F C 1.693 177.344 175.800 -0.249 0.000 1.123 143 F CA 1.376 59.206 58.000 -0.284 0.000 1.199 143 F CB -0.508 38.192 39.000 -0.501 0.000 0.972 143 F HN -0.033 nan 8.300 nan 0.000 0.474 144 F N 0.476 120.303 119.950 -0.204 0.000 2.407 144 F HA 0.097 4.624 4.527 0.000 0.000 0.299 144 F C 2.478 178.165 175.800 -0.189 0.000 1.097 144 F CA 0.758 58.584 58.000 -0.290 0.000 1.422 144 F CB -1.438 37.538 39.000 -0.040 0.000 1.067 144 F HN 0.105 nan 8.300 nan 0.000 0.539 145 A N -0.758 122.080 122.820 0.030 0.000 1.969 145 A HA -0.109 4.211 4.320 0.000 0.000 0.218 145 A C 1.616 179.167 177.584 -0.054 0.000 1.169 145 A CA 0.752 52.791 52.037 0.002 0.000 0.635 145 A CB -0.459 18.542 19.000 0.002 0.000 0.810 145 A HN 0.184 nan 8.150 nan 0.000 0.445 146 Q N 0.928 120.662 119.800 -0.110 0.000 2.903 146 Q HA 0.182 4.522 4.340 0.000 0.000 0.295 146 Q C -0.538 175.426 176.000 -0.059 0.000 1.157 146 Q CA 0.489 56.220 55.803 -0.120 0.000 0.930 146 Q CB -0.462 28.194 28.738 -0.137 0.000 1.571 146 Q HN 0.594 nan 8.270 nan 0.000 0.440 147 R N -0.106 120.403 120.500 0.014 0.000 2.739 147 R HA 0.445 4.785 4.340 0.000 0.000 0.271 147 R C -2.872 173.483 176.300 0.091 0.000 1.010 147 R CA -2.224 53.934 56.100 0.097 0.000 0.897 147 R CB 1.261 31.544 30.300 -0.029 0.000 1.236 147 R HN -0.058 nan 8.270 nan 0.000 0.466 148 P HA 0.024 nan 4.420 nan 0.000 0.267 148 P C -0.855 176.423 177.300 -0.036 0.000 1.209 148 P CA 0.226 63.232 63.100 -0.156 0.000 0.763 148 P CB 0.717 32.173 31.700 -0.405 0.000 0.816 149 Q N 1.443 121.259 119.800 0.026 0.000 2.552 149 Q HA 0.631 4.971 4.340 0.000 0.000 0.289 149 Q C -1.131 174.947 176.000 0.129 0.000 1.097 149 Q CA -0.918 54.921 55.803 0.060 0.000 0.812 149 Q CB 2.512 31.273 28.738 0.039 0.000 1.460 149 Q HN 0.072 nan 8.270 nan 0.000 0.452 150 V N 1.714 121.697 119.914 0.115 0.000 2.482 150 V HA 0.130 4.250 4.120 0.000 0.000 0.295 150 V C 1.120 177.274 176.094 0.100 0.000 1.026 150 V CA -0.348 62.034 62.300 0.136 0.000 0.856 150 V CB 1.602 33.505 31.823 0.133 0.000 1.001 150 V HN 0.776 nan 8.190 nan 0.000 0.424 151 Q N 2.585 122.468 119.800 0.139 0.000 2.082 151 Q HA -0.290 4.050 4.340 0.000 0.000 0.211 151 Q C 1.657 177.694 176.000 0.061 0.000 1.002 151 Q CA 2.779 58.648 55.803 0.112 0.000 0.868 151 Q CB 0.215 29.062 28.738 0.182 0.000 0.931 151 Q HN 0.887 nan 8.270 nan 0.000 0.414 152 E N -0.286 119.942 120.200 0.047 0.000 2.130 152 E HA -0.233 4.117 4.350 0.000 0.000 0.196 152 E C 1.897 178.505 176.600 0.012 0.000 0.998 152 E CA 1.510 57.925 56.400 0.025 0.000 0.806 152 E CB -0.160 29.550 29.700 0.017 0.000 0.738 152 E HN 0.257 nan 8.360 nan 0.000 0.459 153 R N 0.198 120.707 120.500 0.014 0.000 2.080 153 R HA -0.040 4.300 4.340 0.000 0.000 0.222 153 R C 2.212 178.491 176.300 -0.034 0.000 1.107 153 R CA 0.521 56.614 56.100 -0.011 0.000 0.980 153 R CB -0.224 30.075 30.300 -0.002 0.000 0.879 153 R HN 0.207 nan 8.270 nan 0.000 0.439 154 L N 1.421 122.639 121.223 -0.008 0.000 2.043 154 L HA -0.181 4.159 4.340 0.000 0.000 0.212 154 L C 1.768 178.624 176.870 -0.023 0.000 1.075 154 L CA 2.187 57.020 54.840 -0.011 0.000 0.752 154 L CB -0.853 41.222 42.059 0.026 0.000 0.891 154 L HN 0.174 nan 8.230 nan 0.000 0.432 155 T N -0.802 113.748 114.554 -0.007 0.000 2.701 155 T HA -0.173 4.177 4.350 0.000 0.000 0.263 155 T C 1.809 176.488 174.700 -0.035 0.000 1.040 155 T CA 1.398 63.497 62.100 -0.003 0.000 1.147 155 T CB -0.240 68.635 68.868 0.011 0.000 0.865 155 T HN 0.413 nan 8.240 nan 0.000 0.426 156 Q N 1.313 121.084 119.800 -0.048 0.000 2.077 156 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 156 Q C 2.491 178.419 176.000 -0.120 0.000 0.989 156 Q CA 1.697 57.461 55.803 -0.066 0.000 0.853 156 Q CB -0.461 28.242 28.738 -0.057 0.000 0.907 156 Q HN 0.686 nan 8.270 nan 0.000 0.418 157 Q N 0.134 119.805 119.800 -0.215 0.000 2.030 157 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 157 Q C 2.339 178.111 176.000 -0.381 0.000 0.986 157 Q CA 1.238 56.773 55.803 -0.446 0.000 0.843 157 Q CB -0.306 27.937 28.738 -0.825 0.000 0.904 157 Q HN 0.368 nan 8.270 nan 0.000 0.420 158 I N 0.592 121.039 120.570 -0.207 0.000 2.113 158 I HA -0.330 3.840 4.170 0.000 0.000 0.242 158 I C 2.383 178.532 176.117 0.053 0.000 1.064 158 I CA 0.927 62.267 61.300 0.066 0.000 1.320 158 I CB -0.442 37.620 38.000 0.104 0.000 1.028 158 I HN 0.236 nan 8.210 nan 0.000 0.406 159 L N 1.174 122.395 121.223 -0.003 0.000 1.956 159 L HA -0.254 4.086 4.340 0.000 0.000 0.216 159 L C 2.379 179.256 176.870 0.012 0.000 1.073 159 L CA 1.999 56.835 54.840 -0.006 0.000 0.762 159 L CB -0.727 41.314 42.059 -0.030 0.000 0.889 159 L HN 0.147 nan 8.230 nan 0.000 0.433 160 I N -0.336 120.229 120.570 -0.008 0.000 2.069 160 I HA -0.378 3.792 4.170 0.000 0.000 0.237 160 I C 2.665 178.823 176.117 0.069 0.000 1.053 160 I CA 1.583 62.891 61.300 0.013 0.000 1.311 160 I CB -0.974 37.017 38.000 -0.016 0.000 1.030 160 I HN 0.442 nan 8.210 nan 0.000 0.398 161 A N 1.109 124.002 122.820 0.122 0.000 1.915 161 A HA -0.244 4.076 4.320 0.000 0.000 0.220 161 A C 2.347 180.057 177.584 0.210 0.000 1.198 161 A CA 1.939 54.146 52.037 0.282 0.000 0.647 161 A CB -1.106 18.266 19.000 0.620 0.000 0.825 161 A HN 0.443 nan 8.150 nan 0.000 0.456 162 L N -0.954 120.357 121.223 0.147 0.000 2.017 162 L HA -0.264 4.076 4.340 0.000 0.000 0.208 162 L C 3.004 179.890 176.870 0.026 0.000 1.073 162 L CA 1.763 56.640 54.840 0.063 0.000 0.745 162 L CB -0.790 41.282 42.059 0.023 0.000 0.894 162 L HN 0.565 nan 8.230 nan 0.000 0.432 163 Q N -0.662 119.162 119.800 0.040 0.000 2.077 163 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 163 Q C 2.103 178.125 176.000 0.037 0.000 0.989 163 Q CA 2.125 57.950 55.803 0.037 0.000 0.853 163 Q CB -0.579 28.183 28.738 0.040 0.000 0.907 163 Q HN 0.491 nan 8.270 nan 0.000 0.418 164 T N 2.110 116.696 114.554 0.054 0.000 2.607 164 T HA -0.166 4.184 4.350 0.000 0.000 0.267 164 T C 1.985 176.716 174.700 0.052 0.000 1.049 164 T CA 1.424 63.557 62.100 0.056 0.000 1.162 164 T CB -0.386 68.529 68.868 0.078 0.000 0.863 164 T HN 0.179 nan 8.240 nan 0.000 0.424 165 L N 0.187 121.451 121.223 0.068 0.000 2.083 165 L HA -0.002 4.338 4.340 0.000 0.000 0.209 165 L C 2.449 179.323 176.870 0.006 0.000 1.083 165 L CA 1.005 55.877 54.840 0.053 0.000 0.752 165 L CB -0.562 41.541 42.059 0.073 0.000 0.899 165 L HN 0.219 nan 8.230 nan 0.000 0.433 166 L N -0.387 120.822 121.223 -0.024 0.000 2.313 166 L HA 0.074 4.414 4.340 0.000 0.000 0.214 166 L C 1.379 178.251 176.870 0.003 0.000 1.119 166 L CA 0.644 55.453 54.840 -0.051 0.000 0.809 166 L CB -0.471 41.514 42.059 -0.123 0.000 0.933 166 L HN 0.497 nan 8.230 nan 0.000 0.449 167 G N 0.833 109.643 108.800 0.017 0.000 2.225 167 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 167 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 167 G C 0.010 174.932 174.900 0.036 0.000 1.060 167 G CA 0.352 45.468 45.100 0.026 0.000 0.833 167 G HN 0.318 nan 8.290 nan 0.000 0.498 168 T N -1.077 113.503 114.554 0.044 0.000 2.885 168 T HA 0.460 4.810 4.350 0.000 0.000 0.322 168 T C 0.497 175.238 174.700 0.068 0.000 1.387 168 T CA -0.652 61.485 62.100 0.061 0.000 1.041 168 T CB 1.428 70.353 68.868 0.095 0.000 1.287 168 T HN 0.003 nan 8.240 nan 0.000 0.491 169 N N 0.893 119.633 118.700 0.066 0.000 2.325 169 N HA 0.015 4.755 4.740 0.000 0.000 0.182 169 N C -0.145 175.440 175.510 0.124 0.000 1.088 169 N CA 0.067 53.160 53.050 0.072 0.000 0.879 169 N CB 0.152 38.667 38.487 0.046 0.000 0.983 169 N HN 0.405 nan 8.380 nan 0.000 0.471 170 N N 1.602 120.388 118.700 0.143 0.000 2.819 170 N HA 0.100 4.840 4.740 0.000 0.000 0.284 170 N C -0.801 174.996 175.510 0.478 0.000 1.196 170 N CA 0.307 53.494 53.050 0.228 0.000 1.114 170 N CB 0.477 39.010 38.487 0.077 0.000 1.437 170 N HN -0.102 nan 8.380 nan 0.000 0.518 171 V N 0.035 120.218 119.914 0.448 0.000 2.891 171 V HA 0.734 4.854 4.120 0.000 0.000 0.304 171 V C -0.683 175.248 176.094 -0.271 0.000 1.171 171 V CA -1.144 61.249 62.300 0.156 0.000 0.943 171 V CB 1.998 33.871 31.823 0.083 0.000 1.037 171 V HN 0.431 nan 8.190 nan 0.000 0.427 172 A N 3.600 125.914 122.820 -0.843 0.000 2.393 172 A HA 0.965 5.285 4.320 0.000 0.000 0.306 172 A C -1.284 175.941 177.584 -0.599 0.000 1.050 172 A CA -0.595 50.805 52.037 -1.062 0.000 0.724 172 A CB 1.975 19.570 19.000 -2.342 0.000 1.248 172 A HN 0.774 nan 8.150 nan 0.000 0.424 173 V N 0.881 120.623 119.914 -0.287 0.000 2.823 173 V HA 0.859 4.979 4.120 0.000 0.000 0.312 173 V C -0.060 176.088 176.094 0.089 0.000 1.072 173 V CA -0.448 61.833 62.300 -0.031 0.000 0.937 173 V CB 2.185 34.001 31.823 -0.012 0.000 1.013 173 V HN 1.021 nan 8.190 nan 0.000 0.430 174 S N 3.818 119.616 115.700 0.165 0.000 2.649 174 S HA 0.711 5.181 4.470 0.000 0.000 0.274 174 S C -1.320 173.328 174.600 0.081 0.000 1.176 174 S CA -0.434 57.852 58.200 0.144 0.000 0.988 174 S CB 0.788 64.112 63.200 0.208 0.000 1.071 174 S HN 0.540 nan 8.310 nan 0.000 0.478 175 I N 3.385 123.989 120.570 0.056 0.000 2.493 175 I HA 0.490 4.660 4.170 0.000 0.000 0.298 175 I C -0.628 175.506 176.117 0.028 0.000 0.998 175 I CA -0.726 60.598 61.300 0.039 0.000 1.137 175 I CB 1.891 39.914 38.000 0.039 0.000 1.310 175 I HN 0.548 nan 8.210 nan 0.000 0.445 176 D N 5.114 125.523 120.400 0.014 0.000 2.492 176 D HA 0.716 5.356 4.640 0.000 0.000 0.248 176 D C -1.356 174.947 176.300 0.007 0.000 1.101 176 D CA -0.053 53.951 54.000 0.006 0.000 0.840 176 D CB 2.211 43.002 40.800 -0.014 0.000 1.209 176 D HN 0.704 nan 8.370 nan 0.000 0.524 177 A N 2.584 125.418 122.820 0.023 0.000 2.610 177 A HA 0.555 4.875 4.320 0.000 0.000 0.291 177 A C -1.617 175.994 177.584 0.046 0.000 1.086 177 A CA -0.572 51.472 52.037 0.012 0.000 0.677 177 A CB 1.527 20.513 19.000 -0.025 0.000 1.278 177 A HN 0.259 nan 8.150 nan 0.000 0.414 178 V N 2.580 122.490 119.914 -0.008 0.000 2.384 178 V HA 0.350 4.470 4.120 0.000 0.000 0.287 178 V C -0.533 175.527 176.094 -0.057 0.000 1.020 178 V CA -0.398 61.877 62.300 -0.041 0.000 0.850 178 V CB 1.156 32.867 31.823 -0.187 0.000 0.987 178 V HN 0.838 nan 8.190 nan 0.000 0.436 179 H N 5.632 124.630 119.070 -0.120 0.000 2.761 179 H HA 0.169 4.725 4.556 0.000 0.000 0.284 179 H C -0.071 175.200 175.328 -0.095 0.000 1.105 179 H CA -0.181 55.840 56.048 -0.045 0.000 1.352 179 H CB 0.962 30.713 29.762 -0.019 0.000 1.423 179 H HN 0.658 nan 8.280 nan 0.000 0.464 180 Y N 1.654 121.995 120.300 0.067 0.000 2.569 180 Y HA -0.242 4.308 4.550 0.000 0.000 0.293 180 Y C 2.687 178.599 175.900 0.019 0.000 1.144 180 Y CA 1.169 59.289 58.100 0.034 0.000 1.321 180 Y CB 0.214 38.682 38.460 0.013 0.000 0.982 180 Y HN 0.574 nan 8.280 nan 0.000 0.558 181 S N -1.675 114.107 115.700 0.137 0.000 2.555 181 S HA -0.051 4.419 4.470 0.000 0.000 0.230 181 S C 1.392 175.961 174.600 -0.052 0.000 0.978 181 S CA 1.023 59.222 58.200 -0.002 0.000 0.934 181 S CB -0.510 62.686 63.200 -0.007 0.000 0.766 181 S HN 0.155 nan 8.310 nan 0.000 0.533 182 V N 0.315 120.224 119.914 -0.009 0.000 3.635 182 V HA 0.324 4.444 4.120 0.000 0.000 0.266 182 V C 2.135 178.197 176.094 -0.054 0.000 1.316 182 V CA 0.653 62.927 62.300 -0.044 0.000 1.060 182 V CB 0.173 31.961 31.823 -0.059 0.000 0.820 182 V HN 0.497 nan 8.190 nan 0.000 0.447 183 K N 1.242 121.603 120.400 -0.065 0.000 2.306 183 K HA 0.265 4.585 4.320 0.000 0.000 0.200 183 K C 1.616 178.218 176.600 0.003 0.000 1.083 183 K CA 0.995 57.232 56.287 -0.083 0.000 0.959 183 K CB 0.330 32.679 32.500 -0.252 0.000 0.994 183 K HN 0.318 nan 8.250 nan 0.000 0.492 184 A N 1.602 124.471 122.820 0.082 0.000 2.423 184 A HA 0.204 4.524 4.320 0.000 0.000 0.246 184 A C 0.158 177.776 177.584 0.056 0.000 1.278 184 A CA -0.364 51.742 52.037 0.114 0.000 0.903 184 A CB 0.049 19.183 19.000 0.223 0.000 0.997 184 A HN 0.271 nan 8.150 nan 0.000 0.510 185 R N -2.148 118.364 120.500 0.019 0.000 2.739 185 R HA 0.439 4.779 4.340 0.000 0.000 0.266 185 R C 0.431 176.713 176.300 -0.030 0.000 1.044 185 R CA 0.386 56.481 56.100 -0.008 0.000 0.885 185 R CB 0.011 30.296 30.300 -0.025 0.000 1.260 185 R HN 1.192 nan 8.270 nan 0.000 0.477 186 G N 2.978 111.765 108.800 -0.022 0.000 2.652 186 G HA2 -0.340 3.620 3.960 0.000 0.000 0.278 186 G HA3 -0.340 3.620 3.960 0.000 0.000 0.278 186 G C 0.743 175.636 174.900 -0.011 0.000 1.263 186 G CA 0.391 45.480 45.100 -0.018 0.000 0.966 186 G HN 0.558 nan 8.290 nan 0.000 0.544 187 I N 2.603 123.163 120.570 -0.017 0.000 2.928 187 I HA 0.125 4.295 4.170 0.000 0.000 0.266 187 I C 1.221 177.328 176.117 -0.016 0.000 1.234 187 I CA 0.892 62.183 61.300 -0.015 0.000 1.483 187 I CB -0.293 37.694 38.000 -0.020 0.000 1.097 187 I HN 0.458 nan 8.210 nan 0.000 0.455 188 R N 2.067 122.557 120.500 -0.017 0.000 2.939 188 R HA -0.198 4.142 4.340 0.000 0.000 0.255 188 R C -0.492 175.796 176.300 -0.019 0.000 0.882 188 R CA 0.291 56.384 56.100 -0.013 0.000 0.658 188 R CB -1.744 28.555 30.300 -0.001 0.000 1.447 188 R HN 0.308 nan 8.270 nan 0.000 0.506 189 D N 0.441 120.821 120.400 -0.034 0.000 2.443 189 D HA 0.338 4.978 4.640 0.000 0.000 0.221 189 D C 0.917 177.186 176.300 -0.051 0.000 1.097 189 D CA 0.236 54.213 54.000 -0.038 0.000 0.865 189 D CB 1.165 41.938 40.800 -0.044 0.000 1.034 189 D HN 0.396 nan 8.370 nan 0.000 0.511 190 A N 2.793 125.591 122.820 -0.037 0.000 2.066 190 A HA -0.096 4.225 4.320 0.000 0.000 0.218 190 A C 1.830 179.383 177.584 -0.051 0.000 1.157 190 A CA 1.690 53.702 52.037 -0.042 0.000 0.670 190 A CB -0.173 18.818 19.000 -0.015 0.000 0.804 190 A HN 0.614 nan 8.150 nan 0.000 0.453 191 T N -2.350 112.178 114.554 -0.042 0.000 3.023 191 T HA 0.131 4.482 4.350 0.000 0.000 0.249 191 T C 1.224 175.897 174.700 -0.044 0.000 1.050 191 T CA 0.568 62.645 62.100 -0.037 0.000 1.088 191 T CB -0.762 68.092 68.868 -0.024 0.000 0.946 191 T HN 0.551 nan 8.240 nan 0.000 0.480 192 S N 1.538 117.209 115.700 -0.050 0.000 2.576 192 S HA 0.607 5.077 4.470 0.000 0.000 0.272 192 S C -0.061 174.507 174.600 -0.053 0.000 1.352 192 S CA -0.386 57.785 58.200 -0.048 0.000 1.021 192 S CB 0.578 63.748 63.200 -0.051 0.000 0.887 192 S HN 1.111 nan 8.310 nan 0.000 0.542 193 A N 1.137 123.934 122.820 -0.037 0.000 2.589 193 A HA 0.658 4.978 4.320 0.000 0.000 0.296 193 A C -0.399 177.178 177.584 -0.011 0.000 1.062 193 A CA -0.857 51.168 52.037 -0.021 0.000 0.686 193 A CB 1.337 20.323 19.000 -0.022 0.000 1.282 193 A HN 0.815 nan 8.150 nan 0.000 0.404 194 T N 2.042 116.606 114.554 0.018 0.000 2.824 194 T HA 0.709 5.059 4.350 0.000 0.000 0.280 194 T C -0.312 174.404 174.700 0.028 0.000 0.995 194 T CA -0.142 61.966 62.100 0.013 0.000 1.009 194 T CB 1.337 70.207 68.868 0.002 0.000 0.955 194 T HN 0.696 nan 8.240 nan 0.000 0.452 195 T N 2.327 116.888 114.554 0.013 0.000 2.824 195 T HA 0.708 5.058 4.350 0.000 0.000 0.282 195 T C -0.188 174.526 174.700 0.023 0.000 0.993 195 T CA -0.960 61.150 62.100 0.017 0.000 0.967 195 T CB 1.457 70.326 68.868 0.002 0.000 0.960 195 T HN 0.728 nan 8.240 nan 0.000 0.441 196 T N -0.695 113.880 114.554 0.034 0.000 2.912 196 T HA 0.813 5.163 4.350 0.000 0.000 0.299 196 T C -0.292 174.437 174.700 0.047 0.000 1.052 196 T CA -0.838 61.283 62.100 0.035 0.000 0.996 196 T CB 1.954 70.843 68.868 0.035 0.000 1.070 196 T HN 0.750 nan 8.240 nan 0.000 0.465 197 T N -0.825 113.759 114.554 0.051 0.000 2.887 197 T HA 0.766 5.116 4.350 0.000 0.000 0.292 197 T C -0.972 173.748 174.700 0.033 0.000 1.087 197 T CA -0.788 61.352 62.100 0.066 0.000 1.009 197 T CB 1.850 70.790 68.868 0.119 0.000 1.203 197 T HN 0.670 nan 8.240 nan 0.000 0.518 198 S N 1.697 117.400 115.700 0.005 0.000 2.571 198 S HA 0.400 4.870 4.470 0.000 0.000 0.238 198 S C -0.626 173.927 174.600 -0.080 0.000 1.153 198 S CA -0.733 57.452 58.200 -0.025 0.000 1.141 198 S CB 0.127 63.311 63.200 -0.026 0.000 1.133 198 S HN 0.686 nan 8.310 nan 0.000 0.464 199 L N 2.764 123.951 121.223 -0.058 0.000 2.281 199 L HA 0.706 5.046 4.340 0.000 0.000 0.285 199 L C 0.908 177.777 176.870 -0.001 0.000 1.074 199 L CA -0.372 54.423 54.840 -0.075 0.000 0.817 199 L CB 0.770 42.825 42.059 -0.007 0.000 1.168 199 L HN 0.674 nan 8.230 nan 0.000 0.434 200 G N 1.020 109.841 108.800 0.034 0.000 2.644 200 G HA2 0.632 4.592 3.960 0.000 0.000 0.307 200 G HA3 0.632 4.592 3.960 0.000 0.000 0.307 200 G C 0.174 175.172 174.900 0.163 0.000 1.250 200 G CA -0.117 45.033 45.100 0.083 0.000 0.996 200 G HN 0.882 nan 8.290 nan 0.000 0.489 201 G N -0.683 108.173 108.800 0.094 0.000 2.602 201 G HA2 -0.289 3.671 3.960 0.000 0.000 0.317 201 G HA3 -0.289 3.671 3.960 0.000 0.000 0.317 201 G C 1.323 176.227 174.900 0.007 0.000 1.327 201 G CA 0.566 45.698 45.100 0.054 0.000 0.971 201 G HN 1.133 nan 8.290 nan 0.000 0.540 202 L N -0.483 120.681 121.223 -0.099 0.000 2.263 202 L HA -0.048 4.292 4.340 0.000 0.000 0.216 202 L C 2.721 179.480 176.870 -0.184 0.000 1.111 202 L CA 1.240 55.972 54.840 -0.179 0.000 0.773 202 L CB -0.429 41.461 42.059 -0.281 0.000 0.906 202 L HN 0.407 nan 8.230 nan 0.000 0.439 203 F N -0.130 119.783 119.950 -0.063 0.000 2.546 203 F HA -0.135 4.392 4.527 0.000 0.000 0.298 203 F C 2.380 178.137 175.800 -0.072 0.000 1.120 203 F CA 1.122 59.065 58.000 -0.095 0.000 1.456 203 F CB -0.238 38.643 39.000 -0.199 0.000 1.088 203 F HN 0.015 nan 8.300 nan 0.000 0.572 204 K N -0.745 119.714 120.400 0.098 0.000 2.425 204 K HA 0.042 4.362 4.320 0.000 0.000 0.201 204 K C 1.826 178.434 176.600 0.013 0.000 1.128 204 K CA 0.812 57.130 56.287 0.052 0.000 1.000 204 K CB 0.287 32.815 32.500 0.046 0.000 0.961 204 K HN 0.181 nan 8.250 nan 0.000 0.555 205 S N -0.868 114.827 115.700 -0.008 0.000 2.506 205 S HA 0.069 4.539 4.470 0.000 0.000 0.230 205 S C 0.929 175.503 174.600 -0.043 0.000 1.066 205 S CA -0.199 57.987 58.200 -0.024 0.000 0.940 205 S CB 0.235 63.419 63.200 -0.026 0.000 0.818 205 S HN 0.046 nan 8.310 nan 0.000 0.518 206 S N 2.038 117.702 115.700 -0.060 0.000 2.416 206 S HA 0.236 4.706 4.470 0.000 0.000 0.302 206 S C 0.996 175.545 174.600 -0.085 0.000 1.120 206 S CA -0.477 57.679 58.200 -0.074 0.000 1.067 206 S CB 0.825 63.967 63.200 -0.097 0.000 1.057 206 S HN 0.446 nan 8.310 nan 0.000 0.518 207 Q N 5.151 124.890 119.800 -0.103 0.000 2.173 207 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 207 Q C 1.700 177.573 176.000 -0.211 0.000 0.989 207 Q CA 2.691 58.380 55.803 -0.190 0.000 0.872 207 Q CB -0.390 28.256 28.738 -0.154 0.000 0.909 207 Q HN 0.861 nan 8.270 nan 0.000 0.420 208 N N -1.331 117.312 118.700 -0.096 0.000 2.047 208 N HA -0.131 4.609 4.740 0.000 0.000 0.193 208 N C 1.475 176.988 175.510 0.005 0.000 1.055 208 N CA 2.606 55.636 53.050 -0.033 0.000 0.847 208 N CB -0.860 37.615 38.487 -0.020 0.000 1.038 208 N HN 0.275 nan 8.380 nan 0.000 0.427 209 T N 0.748 115.288 114.554 -0.024 0.000 2.685 209 T HA -0.229 4.121 4.350 0.000 0.000 0.268 209 T C 1.835 176.612 174.700 0.128 0.000 1.034 209 T CA 1.491 63.582 62.100 -0.014 0.000 1.149 209 T CB -0.394 68.367 68.868 -0.180 0.000 0.860 209 T HN 0.307 nan 8.240 nan 0.000 0.449 210 R N 0.250 120.809 120.500 0.099 0.000 2.113 210 R HA -0.176 4.164 4.340 0.000 0.000 0.231 210 R C 2.308 178.814 176.300 0.343 0.000 1.129 210 R CA 2.157 58.382 56.100 0.208 0.000 0.915 210 R CB -0.550 29.779 30.300 0.048 0.000 0.837 210 R HN 0.631 nan 8.270 nan 0.000 0.430 211 H N -0.430 118.740 119.070 0.166 0.000 2.352 211 H HA -0.125 4.431 4.556 0.000 0.000 0.299 211 H C 2.191 177.610 175.328 0.151 0.000 1.097 211 H CA 1.381 57.512 56.048 0.138 0.000 1.311 211 H CB 0.012 29.823 29.762 0.083 0.000 1.377 211 H HN 0.470 nan 8.280 nan 0.000 0.504 212 E N 0.073 120.442 120.200 0.282 0.000 2.147 212 E HA -0.232 4.118 4.350 0.000 0.000 0.199 212 E C 1.737 178.493 176.600 0.261 0.000 1.005 212 E CA 1.279 57.810 56.400 0.218 0.000 0.810 212 E CB -0.088 29.722 29.700 0.182 0.000 0.736 212 E HN 0.370 nan 8.360 nan 0.000 0.460 213 F N 0.839 120.905 119.950 0.193 0.000 2.059 213 F HA -0.093 4.434 4.527 0.000 0.000 0.289 213 F C 1.971 177.833 175.800 0.103 0.000 1.128 213 F CA 1.082 59.184 58.000 0.170 0.000 1.181 213 F CB -0.488 38.640 39.000 0.214 0.000 1.012 213 F HN -0.127 nan 8.300 nan 0.000 0.473 214 L N 0.629 121.958 121.223 0.177 0.000 2.064 214 L HA -0.337 4.003 4.340 0.000 0.000 0.216 214 L C 2.771 179.553 176.870 -0.146 0.000 1.077 214 L CA 2.081 56.902 54.840 -0.031 0.000 0.766 214 L CB -0.938 41.222 42.059 0.169 0.000 0.890 214 L HN 0.265 nan 8.230 nan 0.000 0.435 215 R N 0.581 121.051 120.500 -0.050 0.000 2.096 215 R HA -0.132 4.208 4.340 0.000 0.000 0.235 215 R C 1.901 178.145 176.300 -0.094 0.000 1.127 215 R CA 1.367 57.428 56.100 -0.065 0.000 0.968 215 R CB -0.174 30.125 30.300 -0.000 0.000 0.861 215 R HN 0.351 nan 8.270 nan 0.000 0.440 216 A N 0.928 123.693 122.820 -0.092 0.000 2.265 216 A HA 0.204 4.524 4.320 0.000 0.000 0.213 216 A C 0.142 177.625 177.584 -0.168 0.000 1.255 216 A CA -0.008 52.010 52.037 -0.032 0.000 0.862 216 A CB 0.009 19.011 19.000 0.002 0.000 0.852 216 A HN 0.096 nan 8.150 nan 0.000 0.484 217 V N -0.730 118.974 119.914 -0.349 0.000 2.881 217 V HA 0.617 4.738 4.120 0.000 0.000 0.316 217 V C 0.595 176.436 176.094 -0.422 0.000 1.070 217 V CA -1.157 60.907 62.300 -0.394 0.000 0.976 217 V CB 1.425 32.956 31.823 -0.487 0.000 1.038 217 V HN 0.503 nan 8.190 nan 0.000 0.446 218 R N 2.390 122.708 120.500 -0.304 0.000 2.958 218 R HA -0.127 4.213 4.340 0.000 0.000 0.277 218 R C -1.113 174.984 176.300 -0.338 0.000 0.940 218 R CA 0.319 56.271 56.100 -0.246 0.000 0.664 218 R CB -1.605 28.575 30.300 -0.200 0.000 1.551 218 R HN 0.960 nan 8.270 nan 0.000 0.455 219 H N 1.509 120.563 119.070 -0.027 0.000 2.670 219 H HA 0.438 4.994 4.556 0.000 0.000 0.361 219 H C -0.371 174.981 175.328 0.040 0.000 1.169 219 H CA -0.492 55.562 56.048 0.009 0.000 1.198 219 H CB 1.661 31.421 29.762 -0.004 0.000 1.700 219 H HN 0.321 nan 8.280 nan 0.000 0.542 220 H N 2.773 121.925 119.070 0.137 0.000 2.646 220 H HA 0.190 4.746 4.556 0.000 0.000 0.328 220 H C -0.238 175.117 175.328 0.045 0.000 0.998 220 H CA -0.458 55.628 56.048 0.064 0.000 1.225 220 H CB 0.166 29.953 29.762 0.041 0.000 1.457 220 H HN 0.755 nan 8.280 nan 0.000 0.505 221 N N 0.000 118.837 118.700 0.228 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.148 53.050 0.164 0.000 0.885 221 N CB 0.000 38.626 38.487 0.232 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667