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 1n3s_1_D DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHSFVTIDGK 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 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N 1.046 116.749 115.700 0.006 0.000 3.576 2 S HA 0.565 5.035 4.470 0.000 0.000 0.179 2 S C 0.194 174.799 174.600 0.008 0.000 0.977 2 S CA -0.234 57.968 58.200 0.003 0.000 1.189 2 S CB -0.066 63.128 63.200 -0.010 0.000 1.443 2 S HN 0.393 nan 8.310 nan 0.000 0.874 3 L N 0.106 121.325 121.223 -0.006 0.000 2.818 3 L HA 0.690 5.030 4.340 0.000 0.000 0.230 3 L C -0.214 176.654 176.870 -0.003 0.000 2.013 3 L CA -0.482 54.358 54.840 -0.001 0.000 2.420 3 L CB 1.149 43.187 42.059 -0.035 0.000 2.612 3 L HN 0.505 nan 8.230 nan 0.000 0.595 4 S N -1.838 113.851 115.700 -0.019 0.000 2.588 4 S HA 0.330 4.800 4.470 0.000 0.000 0.275 4 S C 0.041 174.612 174.600 -0.049 0.000 1.130 4 S CA -0.652 57.538 58.200 -0.017 0.000 0.855 4 S CB 2.025 65.234 63.200 0.015 0.000 1.116 4 S HN 0.435 nan 8.310 nan 0.000 0.472 5 K N 1.344 121.724 120.400 -0.032 0.000 2.025 5 K HA -0.061 4.259 4.320 0.000 0.000 0.207 5 K C 1.503 178.068 176.600 -0.058 0.000 1.049 5 K CA 1.772 58.035 56.287 -0.039 0.000 0.933 5 K CB -0.202 32.288 32.500 -0.017 0.000 0.714 5 K HN 0.567 nan 8.250 nan 0.000 0.438 6 E N 0.642 120.819 120.200 -0.038 0.000 2.153 6 E HA -0.147 4.203 4.350 0.000 0.000 0.194 6 E C 1.859 178.295 176.600 -0.273 0.000 0.988 6 E CA 1.232 57.607 56.400 -0.040 0.000 0.811 6 E CB -0.123 29.639 29.700 0.103 0.000 0.746 6 E HN 0.355 nan 8.360 nan 0.000 0.466 7 A N 0.830 123.407 122.820 -0.405 0.000 1.930 7 A HA -0.017 4.303 4.320 0.000 0.000 0.217 7 A C 2.327 179.705 177.584 -0.342 0.000 1.175 7 A CA 1.560 53.172 52.037 -0.708 0.000 0.627 7 A CB -0.648 18.167 19.000 -0.308 0.000 0.815 7 A HN 0.289 nan 8.150 nan 0.000 0.443 8 A N 0.251 122.940 122.820 -0.218 0.000 1.898 8 A HA 0.017 4.337 4.320 0.000 0.000 0.216 8 A C 2.119 179.640 177.584 -0.105 0.000 1.181 8 A CA 1.431 53.368 52.037 -0.167 0.000 0.620 8 A CB -0.695 18.227 19.000 -0.131 0.000 0.819 8 A HN 0.563 nan 8.150 nan 0.000 0.442 9 L N -0.947 120.223 121.223 -0.089 0.000 2.056 9 L HA -0.088 4.252 4.340 0.000 0.000 0.207 9 L C 2.290 179.150 176.870 -0.017 0.000 1.078 9 L CA 0.937 55.752 54.840 -0.042 0.000 0.749 9 L CB -1.065 40.980 42.059 -0.023 0.000 0.901 9 L HN 0.127 nan 8.230 nan 0.000 0.433 10 V N -0.213 119.686 119.914 -0.025 0.000 2.358 10 V HA -0.288 3.832 4.120 0.000 0.000 0.246 10 V C 2.572 178.723 176.094 0.095 0.000 1.047 10 V CA 2.076 64.420 62.300 0.074 0.000 1.035 10 V CB -0.707 31.198 31.823 0.136 0.000 0.658 10 V HN 0.489 nan 8.190 nan 0.000 0.452 11 H N 1.016 120.028 119.070 -0.096 0.000 2.290 11 H HA -0.224 4.332 4.556 -0.000 0.000 0.298 11 H C 2.413 177.662 175.328 -0.132 0.000 1.087 11 H CA 2.337 58.233 56.048 -0.254 0.000 1.291 11 H CB 0.062 29.449 29.762 -0.624 0.000 1.369 11 H HN 0.690 nan 8.280 nan 0.000 0.492 12 E N -0.341 119.890 120.200 0.053 0.000 2.208 12 E HA -0.102 4.248 4.350 0.000 0.000 0.193 12 E C 2.252 178.852 176.600 -0.001 0.000 0.988 12 E CA 0.758 57.173 56.400 0.026 0.000 0.828 12 E CB -0.153 29.550 29.700 0.004 0.000 0.763 12 E HN 0.515 nan 8.360 nan 0.000 0.478 13 A N 1.669 124.488 122.820 -0.003 0.000 1.969 13 A HA -0.021 4.299 4.320 0.000 0.000 0.218 13 A C 2.239 179.810 177.584 -0.022 0.000 1.169 13 A CA 0.831 52.864 52.037 -0.008 0.000 0.635 13 A CB -0.468 18.533 19.000 0.002 0.000 0.810 13 A HN 0.242 nan 8.150 nan 0.000 0.445 14 L N -0.897 120.307 121.223 -0.032 0.000 2.131 14 L HA -0.066 4.274 4.340 0.000 0.000 0.206 14 L C 2.402 179.236 176.870 -0.060 0.000 1.087 14 L CA 0.513 55.320 54.840 -0.056 0.000 0.767 14 L CB -0.369 41.656 42.059 -0.057 0.000 0.917 14 L HN 0.205 nan 8.230 nan 0.000 0.441 15 V N 0.307 120.184 119.914 -0.063 0.000 2.427 15 V HA -0.235 3.885 4.120 0.000 0.000 0.248 15 V C 2.694 178.775 176.094 -0.022 0.000 1.051 15 V CA 1.711 63.987 62.300 -0.039 0.000 1.048 15 V CB -0.709 31.112 31.823 -0.003 0.000 0.666 15 V HN 0.463 nan 8.190 nan 0.000 0.456 16 A N -0.241 122.568 122.820 -0.018 0.000 2.121 16 A HA -0.144 4.176 4.320 0.000 0.000 0.218 16 A C 2.210 179.783 177.584 -0.017 0.000 1.154 16 A CA 1.422 53.450 52.037 -0.014 0.000 0.679 16 A CB -0.326 18.666 19.000 -0.012 0.000 0.795 16 A HN 0.549 nan 8.150 nan 0.000 0.458 17 R N -1.871 118.615 120.500 -0.024 0.000 2.472 17 R HA 0.302 4.642 4.340 0.000 0.000 0.279 17 R C 0.944 177.227 176.300 -0.027 0.000 0.953 17 R CA 0.536 56.621 56.100 -0.025 0.000 1.088 17 R CB 0.391 30.673 30.300 -0.031 0.000 1.197 17 R HN 0.552 nan 8.270 nan 0.000 0.536 18 G N 1.219 110.003 108.800 -0.026 0.000 2.221 18 G HA2 -0.258 3.702 3.960 0.000 0.000 0.265 18 G HA3 -0.258 3.702 3.960 0.000 0.000 0.265 18 G C 0.361 175.244 174.900 -0.029 0.000 1.041 18 G CA 0.137 45.223 45.100 -0.024 0.000 0.807 18 G HN 0.321 nan 8.290 nan 0.000 0.502 19 L N -1.526 119.673 121.223 -0.040 0.000 2.664 19 L HA 0.451 4.791 4.340 0.000 0.000 0.233 19 L C 0.911 177.756 176.870 -0.041 0.000 1.113 19 L CA 0.165 54.975 54.840 -0.049 0.000 0.896 19 L CB 0.300 42.314 42.059 -0.075 0.000 1.163 19 L HN 0.167 nan 8.230 nan 0.000 0.497 20 E N -0.421 119.750 120.200 -0.048 0.000 2.429 20 E HA 0.334 4.684 4.350 0.000 0.000 0.276 20 E C -0.985 175.586 176.600 -0.047 0.000 0.953 20 E CA -0.389 55.976 56.400 -0.058 0.000 0.787 20 E CB 2.341 31.933 29.700 -0.181 0.000 1.307 20 E HN -0.243 nan 8.360 nan 0.000 0.458 21 T N 3.056 117.597 114.554 -0.021 0.000 2.814 21 T HA 0.294 4.644 4.350 0.000 0.000 0.297 21 T C -2.307 172.432 174.700 0.065 0.000 0.956 21 T CA -0.980 61.135 62.100 0.026 0.000 1.123 21 T CB 0.510 69.413 68.868 0.058 0.000 0.902 21 T HN 0.041 nan 8.240 nan 0.000 0.528 22 P HA 0.121 nan 4.420 nan 0.000 0.268 22 P C -0.398 176.949 177.300 0.077 0.000 1.205 22 P CA -0.655 62.483 63.100 0.063 0.000 0.771 22 P CB 0.387 32.102 31.700 0.026 0.000 0.858 23 L N 4.437 125.697 121.223 0.062 0.000 2.418 23 L HA 0.136 4.476 4.340 0.000 0.000 0.274 23 L C 0.964 177.819 176.870 -0.024 0.000 1.135 23 L CA 0.691 55.519 54.840 -0.020 0.000 0.870 23 L CB -0.532 41.436 42.059 -0.152 0.000 1.154 23 L HN 0.303 nan 8.230 nan 0.000 0.462 24 R N 4.019 124.507 120.500 -0.020 0.000 2.596 24 R HA 0.491 4.831 4.340 0.000 0.000 0.267 24 R C -2.028 174.255 176.300 -0.030 0.000 1.026 24 R CA -1.783 54.305 56.100 -0.019 0.000 1.087 24 R CB 0.707 31.001 30.300 -0.011 0.000 1.132 24 R HN 0.452 nan 8.270 nan 0.000 0.531 25 P HA 0.016 nan 4.420 nan 0.000 0.264 25 P C -2.377 174.904 177.300 -0.032 0.000 1.183 25 P CA -0.604 62.478 63.100 -0.029 0.000 0.763 25 P CB 0.111 31.796 31.700 -0.026 0.000 0.807 26 P HA -0.038 nan 4.420 nan 0.000 0.259 26 P C 0.353 177.636 177.300 -0.029 0.000 1.211 26 P CA 0.258 63.347 63.100 -0.017 0.000 0.810 26 P CB 0.384 32.082 31.700 -0.003 0.000 0.815 27 V N 4.267 124.144 119.914 -0.063 0.000 2.337 27 V HA 0.106 4.226 4.120 0.000 0.000 0.182 27 V C 0.493 176.474 176.094 -0.188 0.000 1.020 27 V CA 1.407 63.599 62.300 -0.179 0.000 1.223 27 V CB -1.225 30.487 31.823 -0.184 0.000 0.750 27 V HN 0.932 nan 8.190 nan 0.000 0.463 28 H N -2.531 116.547 119.070 0.013 0.000 2.813 28 H HA 0.406 4.962 4.556 -0.000 0.000 0.234 28 H C -0.775 174.565 175.328 0.019 0.000 1.235 28 H CA -0.125 55.932 56.048 0.016 0.000 1.712 28 H CB -0.154 29.616 29.762 0.013 0.000 1.706 28 H HN 0.331 nan 8.280 nan 0.000 0.450 29 E N 1.075 121.422 120.200 0.244 0.000 4.301 29 E HA 0.420 4.770 4.350 0.000 0.000 0.143 29 E C -0.820 175.861 176.600 0.134 0.000 1.353 29 E CA -0.157 56.353 56.400 0.184 0.000 0.778 29 E CB 0.768 30.516 29.700 0.080 0.000 2.379 29 E HN 0.643 nan 8.360 nan 0.000 0.683 30 M N 1.529 121.185 119.600 0.092 0.000 2.288 30 M HA 0.269 4.749 4.480 0.000 0.000 0.334 30 M C -0.701 175.639 176.300 0.066 0.000 1.150 30 M CA -0.343 55.001 55.300 0.074 0.000 1.118 30 M CB 0.980 33.622 32.600 0.070 0.000 1.501 30 M HN 0.373 nan 8.290 nan 0.000 0.462 31 D N 0.775 121.208 120.400 0.055 0.000 2.302 31 D HA 0.065 4.705 4.640 0.000 0.000 0.248 31 D C 0.716 177.048 176.300 0.053 0.000 1.094 31 D CA -0.083 53.946 54.000 0.048 0.000 0.897 31 D CB 0.778 41.601 40.800 0.039 0.000 1.200 31 D HN 0.433 nan 8.370 nan 0.000 0.429 32 N N 2.070 120.801 118.700 0.052 0.000 2.205 32 N HA -0.159 4.581 4.740 0.000 0.000 0.186 32 N C 0.823 176.366 175.510 0.055 0.000 1.015 32 N CA 0.951 54.034 53.050 0.055 0.000 0.862 32 N CB 0.069 38.586 38.487 0.050 0.000 0.986 32 N HN 0.562 nan 8.380 nan 0.000 0.429 33 E N -1.499 118.731 120.200 0.051 0.000 2.358 33 E HA 0.036 4.386 4.350 0.000 0.000 0.195 33 E C 1.409 178.044 176.600 0.059 0.000 1.010 33 E CA 0.729 57.163 56.400 0.056 0.000 0.856 33 E CB 0.177 29.908 29.700 0.051 0.000 0.795 33 E HN 0.300 nan 8.360 nan 0.000 0.504 34 T N 0.209 114.795 114.554 0.054 0.000 2.978 34 T HA 0.024 4.374 4.350 0.000 0.000 0.262 34 T C 1.655 176.393 174.700 0.064 0.000 1.063 34 T CA 0.317 62.448 62.100 0.052 0.000 1.140 34 T CB 0.074 68.969 68.868 0.046 0.000 0.886 34 T HN 0.076 nan 8.240 nan 0.000 0.470 35 R N 1.532 122.076 120.500 0.073 0.000 2.081 35 R HA 0.021 4.361 4.340 0.000 0.000 0.235 35 R C 2.389 178.751 176.300 0.103 0.000 1.131 35 R CA 1.031 57.186 56.100 0.091 0.000 0.960 35 R CB -0.210 30.146 30.300 0.093 0.000 0.856 35 R HN 0.380 nan 8.270 nan 0.000 0.436 36 K N 0.333 120.786 120.400 0.088 0.000 2.057 36 K HA -0.083 4.237 4.320 0.000 0.000 0.206 36 K C 2.306 178.965 176.600 0.097 0.000 1.050 36 K CA 1.451 57.789 56.287 0.085 0.000 0.935 36 K CB -0.177 32.357 32.500 0.057 0.000 0.715 36 K HN 0.031 nan 8.250 nan 0.000 0.439 37 S N 1.036 116.789 115.700 0.087 0.000 2.383 37 S HA -0.069 4.401 4.470 0.000 0.000 0.227 37 S C 1.930 176.549 174.600 0.031 0.000 1.026 37 S CA 0.838 59.078 58.200 0.067 0.000 0.981 37 S CB -0.119 63.108 63.200 0.045 0.000 0.818 37 S HN 0.189 nan 8.310 nan 0.000 0.472 38 L N 0.572 121.817 121.223 0.037 0.000 2.072 38 L HA 0.053 4.393 4.340 0.000 0.000 0.205 38 L C 2.398 179.291 176.870 0.038 0.000 1.079 38 L CA 1.057 55.894 54.840 -0.005 0.000 0.752 38 L CB -0.406 41.688 42.059 0.059 0.000 0.906 38 L HN 0.342 nan 8.230 nan 0.000 0.436 39 I N -0.205 120.457 120.570 0.154 0.000 2.252 39 I HA -0.247 3.923 4.170 0.000 0.000 0.245 39 I C 2.761 178.978 176.117 0.166 0.000 1.102 39 I CA 1.055 62.495 61.300 0.234 0.000 1.385 39 I CB -0.388 37.759 38.000 0.245 0.000 1.064 39 I HN 0.182 nan 8.210 nan 0.000 0.414 40 A N 0.857 123.739 122.820 0.103 0.000 1.933 40 A HA -0.121 4.199 4.320 0.000 0.000 0.218 40 A C 2.416 180.027 177.584 0.045 0.000 1.175 40 A CA 1.860 53.945 52.037 0.080 0.000 0.628 40 A CB -1.336 17.727 19.000 0.106 0.000 0.814 40 A HN 0.461 nan 8.150 nan 0.000 0.444 41 G N -1.662 107.130 108.800 -0.012 0.000 2.408 41 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 41 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 41 G C 1.490 176.344 174.900 -0.076 0.000 1.150 41 G CA 0.999 46.048 45.100 -0.084 0.000 0.776 41 G HN 0.646 nan 8.290 nan 0.000 0.542 42 H N -0.450 118.652 119.070 0.052 0.000 2.462 42 H HA 0.129 4.685 4.556 -0.000 0.000 0.292 42 H C 2.514 177.872 175.328 0.051 0.000 1.049 42 H CA 0.776 56.854 56.048 0.051 0.000 1.334 42 H CB 0.082 29.881 29.762 0.062 0.000 1.404 42 H HN 0.204 nan 8.280 nan 0.000 0.544 43 M N -0.052 119.647 119.600 0.165 0.000 2.349 43 M HA -0.051 4.429 4.480 0.000 0.000 0.266 43 M C 1.994 178.335 176.300 0.068 0.000 1.076 43 M CA 0.814 56.179 55.300 0.108 0.000 1.126 43 M CB -0.787 31.861 32.600 0.081 0.000 1.392 43 M HN 0.082 nan 8.290 nan 0.000 0.440 44 T N 0.329 114.916 114.554 0.054 0.000 2.821 44 T HA -0.095 4.255 4.350 0.000 0.000 0.267 44 T C 1.752 176.473 174.700 0.035 0.000 1.046 44 T CA 0.989 63.109 62.100 0.032 0.000 1.139 44 T CB 0.015 68.893 68.868 0.016 0.000 0.871 44 T HN 0.337 nan 8.240 nan 0.000 0.454 45 E N 0.862 121.093 120.200 0.052 0.000 2.072 45 E HA 0.002 4.352 4.350 0.000 0.000 0.191 45 E C 2.293 178.924 176.600 0.051 0.000 0.985 45 E CA 0.748 57.182 56.400 0.056 0.000 0.801 45 E CB -0.280 29.474 29.700 0.090 0.000 0.750 45 E HN 0.499 nan 8.360 nan 0.000 0.452 46 I N 0.808 121.415 120.570 0.061 0.000 2.226 46 I HA -0.286 3.884 4.170 0.000 0.000 0.245 46 I C 2.576 178.712 176.117 0.032 0.000 1.100 46 I CA 1.140 62.467 61.300 0.046 0.000 1.374 46 I CB -0.209 37.823 38.000 0.053 0.000 1.057 46 I HN 0.082 nan 8.210 nan 0.000 0.413 47 M N -0.534 119.085 119.600 0.031 0.000 2.296 47 M HA -0.205 4.275 4.480 0.000 0.000 0.265 47 M C 2.237 178.547 176.300 0.017 0.000 1.064 47 M CA 1.581 56.893 55.300 0.021 0.000 1.109 47 M CB -0.264 32.346 32.600 0.017 0.000 1.396 47 M HN 0.242 nan 8.290 nan 0.000 0.430 48 Q N 0.277 120.088 119.800 0.019 0.000 2.123 48 Q HA -0.049 4.291 4.340 0.000 0.000 0.199 48 Q C 1.817 177.826 176.000 0.015 0.000 0.966 48 Q CA 1.024 56.837 55.803 0.015 0.000 0.845 48 Q CB -0.028 28.720 28.738 0.016 0.000 0.907 48 Q HN 0.510 nan 8.270 nan 0.000 0.439 49 L N 0.207 121.441 121.223 0.018 0.000 2.551 49 L HA -0.058 4.282 4.340 0.000 0.000 0.228 49 L C 1.349 178.227 176.870 0.013 0.000 1.153 49 L CA 0.458 55.307 54.840 0.016 0.000 0.851 49 L CB 0.139 42.209 42.059 0.018 0.000 0.959 49 L HN 0.185 nan 8.230 nan 0.000 0.451 50 L N -0.783 120.447 121.223 0.013 0.000 2.808 50 L HA 0.217 4.557 4.340 0.000 0.000 0.246 50 L C 0.168 177.043 176.870 0.009 0.000 1.153 50 L CA -0.216 54.630 54.840 0.011 0.000 0.956 50 L CB 0.074 42.140 42.059 0.012 0.000 1.270 50 L HN 0.244 nan 8.230 nan 0.000 0.528 51 N N 1.218 119.923 118.700 0.009 0.000 2.738 51 N HA -0.163 4.577 4.740 0.000 0.000 0.249 51 N C -0.616 174.898 175.510 0.006 0.000 1.047 51 N CA 0.847 53.901 53.050 0.007 0.000 0.707 51 N CB -1.405 37.086 38.487 0.006 0.000 0.937 51 N HN 0.309 nan 8.380 nan 0.000 0.545 52 L N 0.194 121.421 121.223 0.006 0.000 2.295 52 L HA 0.308 4.648 4.340 0.000 0.000 0.285 52 L C 0.716 177.589 176.870 0.004 0.000 1.035 52 L CA -0.796 54.046 54.840 0.005 0.000 0.806 52 L CB 1.253 43.315 42.059 0.005 0.000 1.214 52 L HN -0.044 nan 8.230 nan 0.000 0.426 53 D N 2.881 123.282 120.400 0.002 0.000 2.359 53 D HA 0.136 4.776 4.640 0.000 0.000 0.250 53 D C 0.725 177.025 176.300 -0.000 0.000 1.264 53 D CA 0.045 54.046 54.000 0.001 0.000 0.911 53 D CB 0.702 41.502 40.800 -0.000 0.000 1.056 53 D HN 0.401 nan 8.370 nan 0.000 0.499 54 L N 3.196 124.419 121.223 0.000 0.000 2.599 54 L HA 0.138 4.478 4.340 0.000 0.000 0.230 54 L C 1.992 178.860 176.870 -0.004 0.000 1.141 54 L CA 0.158 54.998 54.840 -0.001 0.000 0.877 54 L CB -0.007 42.052 42.059 0.001 0.000 1.009 54 L HN 0.503 nan 8.230 nan 0.000 0.447 55 A N -1.172 121.646 122.820 -0.004 0.000 2.178 55 A HA -0.063 4.257 4.320 0.000 0.000 0.211 55 A C 0.687 178.267 177.584 -0.006 0.000 1.157 55 A CA 0.036 52.070 52.037 -0.005 0.000 0.780 55 A CB -0.286 18.711 19.000 -0.004 0.000 0.828 55 A HN 0.330 nan 8.150 nan 0.000 0.476 56 D N 0.639 121.036 120.400 -0.005 0.000 2.351 56 D HA 0.114 4.754 4.640 0.000 0.000 0.251 56 D C 0.827 177.124 176.300 -0.006 0.000 1.137 56 D CA 0.044 54.041 54.000 -0.005 0.000 0.879 56 D CB 0.703 41.501 40.800 -0.004 0.000 1.181 56 D HN 0.376 nan 8.370 nan 0.000 0.448 57 D N 1.726 122.121 120.400 -0.007 0.000 2.403 57 D HA -0.160 4.480 4.640 0.000 0.000 0.227 57 D C 0.934 177.230 176.300 -0.007 0.000 0.995 57 D CA 0.285 54.280 54.000 -0.008 0.000 0.928 57 D CB 0.297 41.093 40.800 -0.008 0.000 0.887 57 D HN 0.205 nan 8.370 nan 0.000 0.529 58 S N -0.223 115.473 115.700 -0.007 0.000 2.591 58 S HA 0.115 4.585 4.470 0.000 0.000 0.235 58 S C 1.823 176.419 174.600 -0.007 0.000 1.074 58 S CA -0.421 57.774 58.200 -0.007 0.000 0.925 58 S CB -0.028 63.167 63.200 -0.008 0.000 0.818 58 S HN 0.170 nan 8.310 nan 0.000 0.535 59 L N 1.510 122.730 121.223 -0.006 0.000 2.552 59 L HA 0.173 4.513 4.340 0.000 0.000 0.227 59 L C 2.311 179.180 176.870 -0.001 0.000 1.146 59 L CA 0.339 55.176 54.840 -0.005 0.000 0.858 59 L CB -0.273 41.784 42.059 -0.004 0.000 0.969 59 L HN 0.473 nan 8.230 nan 0.000 0.451 60 M N -0.408 119.191 119.600 -0.002 0.000 2.132 60 M HA -0.158 4.322 4.480 0.000 0.000 0.263 60 M C 1.654 177.956 176.300 0.003 0.000 1.065 60 M CA 1.631 56.929 55.300 -0.003 0.000 1.122 60 M CB 0.173 32.768 32.600 -0.009 0.000 1.365 60 M HN 0.106 nan 8.290 nan 0.000 0.411 61 E N -0.552 119.654 120.200 0.009 0.000 2.489 61 E HA 0.011 4.361 4.350 0.000 0.000 0.193 61 E C 1.661 178.288 176.600 0.045 0.000 1.057 61 E CA 0.524 56.945 56.400 0.035 0.000 0.866 61 E CB -0.073 29.648 29.700 0.034 0.000 0.916 61 E HN 0.500 nan 8.360 nan 0.000 0.500 62 T N 1.231 115.795 114.554 0.015 0.000 2.746 62 T HA -0.095 4.255 4.350 0.000 0.000 0.267 62 T C -0.857 173.839 174.700 -0.007 0.000 1.039 62 T CA 1.067 63.163 62.100 -0.007 0.000 1.142 62 T CB -0.973 67.885 68.868 -0.016 0.000 0.866 62 T HN 0.162 nan 8.240 nan 0.000 0.444 63 P HA -0.081 nan 4.420 nan 0.000 0.218 63 P C 1.133 178.462 177.300 0.047 0.000 1.149 63 P CA 1.036 64.152 63.100 0.027 0.000 0.817 63 P CB -0.020 31.705 31.700 0.041 0.000 0.785 64 H N -0.216 118.834 119.070 -0.034 0.000 2.389 64 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 64 H C 1.948 177.245 175.328 -0.052 0.000 1.081 64 H CA 1.546 57.575 56.048 -0.032 0.000 1.345 64 H CB -0.090 29.656 29.762 -0.026 0.000 1.393 64 H HN -0.085 nan 8.280 nan 0.000 0.520 65 R N -0.444 119.994 120.500 -0.104 0.000 2.090 65 R HA 0.011 4.351 4.340 0.000 0.000 0.228 65 R C 2.355 178.518 176.300 -0.228 0.000 1.110 65 R CA 1.402 57.394 56.100 -0.179 0.000 0.973 65 R CB -0.028 30.209 30.300 -0.107 0.000 0.869 65 R HN 0.367 nan 8.270 nan 0.000 0.440 66 I N 0.472 120.908 120.570 -0.223 0.000 2.493 66 I HA -0.187 3.983 4.170 0.000 0.000 0.254 66 I C 2.453 178.322 176.117 -0.413 0.000 1.160 66 I CA 0.850 61.922 61.300 -0.379 0.000 1.445 66 I CB -0.284 37.522 38.000 -0.323 0.000 1.086 66 I HN 0.176 nan 8.210 nan 0.000 0.433 67 A N 0.821 123.522 122.820 -0.198 0.000 1.897 67 A HA -0.213 4.107 4.320 0.000 0.000 0.215 67 A C 2.385 179.909 177.584 -0.101 0.000 1.181 67 A CA 1.486 53.479 52.037 -0.073 0.000 0.620 67 A CB -0.406 18.586 19.000 -0.014 0.000 0.821 67 A HN 0.289 nan 8.150 nan 0.000 0.443 68 K N -0.970 119.304 120.400 -0.210 0.000 2.148 68 K HA -0.065 4.255 4.320 0.000 0.000 0.204 68 K C 2.056 178.562 176.600 -0.156 0.000 1.050 68 K CA 1.366 57.536 56.287 -0.196 0.000 0.942 68 K CB -0.205 32.125 32.500 -0.284 0.000 0.724 68 K HN 0.537 nan 8.250 nan 0.000 0.446 69 M N -0.344 119.124 119.600 -0.220 0.000 2.077 69 M HA -0.186 4.294 4.480 0.000 0.000 0.261 69 M C 1.480 177.656 176.300 -0.207 0.000 1.070 69 M CA 1.560 56.706 55.300 -0.256 0.000 1.125 69 M CB -0.069 32.305 32.600 -0.376 0.000 1.339 69 M HN 0.126 nan 8.290 nan 0.000 0.409 70 Y N -0.446 119.714 120.300 -0.234 0.000 2.242 70 Y HA -0.128 4.423 4.550 0.000 0.000 0.291 70 Y C 2.375 178.262 175.900 -0.022 0.000 1.137 70 Y CA 0.993 58.962 58.100 -0.219 0.000 1.181 70 Y CB -1.118 37.348 38.460 0.009 0.000 0.989 70 Y HN 0.074 nan 8.280 nan 0.000 0.527 71 V N -0.418 119.589 119.914 0.155 0.000 2.374 71 V HA -0.130 3.990 4.120 0.000 0.000 0.241 71 V C 1.533 177.666 176.094 0.065 0.000 1.034 71 V CA 1.920 64.291 62.300 0.119 0.000 1.037 71 V CB -0.216 31.664 31.823 0.095 0.000 0.682 71 V HN 0.211 nan 8.190 nan 0.000 0.463 72 D N -1.035 119.373 120.400 0.013 0.000 2.355 72 D HA 0.051 4.691 4.640 0.000 0.000 0.206 72 D C 1.741 178.025 176.300 -0.026 0.000 1.010 72 D CA 0.472 54.470 54.000 -0.004 0.000 0.875 72 D CB 0.700 41.487 40.800 -0.022 0.000 0.966 72 D HN 0.545 nan 8.370 nan 0.000 0.512 73 E N 0.437 120.600 120.200 -0.062 0.000 2.225 73 E HA 0.141 4.491 4.350 0.000 0.000 0.202 73 E C 2.075 178.609 176.600 -0.110 0.000 0.987 73 E CA -0.153 56.194 56.400 -0.089 0.000 1.010 73 E CB 0.096 29.725 29.700 -0.119 0.000 1.464 73 E HN 0.098 nan 8.360 nan 0.000 0.508 74 I N -1.018 119.428 120.570 -0.206 0.000 2.916 74 I HA -0.009 4.161 4.170 0.000 0.000 0.267 74 I C 0.541 176.580 176.117 -0.131 0.000 1.263 74 I CA 1.035 62.180 61.300 -0.258 0.000 1.471 74 I CB 0.124 37.875 38.000 -0.415 0.000 1.089 74 I HN -0.028 nan 8.210 nan 0.000 0.468 75 F N 1.310 121.211 119.950 -0.083 0.000 2.764 75 F HA 0.285 4.812 4.527 0.000 0.000 0.310 75 F C 2.122 177.847 175.800 -0.126 0.000 1.124 75 F CA -0.841 57.083 58.000 -0.128 0.000 1.252 75 F CB -0.537 38.389 39.000 -0.123 0.000 1.010 75 F HN 0.118 nan 8.300 nan 0.000 0.518 76 S N -1.139 114.587 115.700 0.042 0.000 2.507 76 S HA -0.060 4.410 4.470 0.000 0.000 0.235 76 S C 2.202 176.738 174.600 -0.107 0.000 0.988 76 S CA 0.966 59.166 58.200 -0.001 0.000 0.944 76 S CB -0.601 62.602 63.200 0.006 0.000 0.762 76 S HN 0.364 nan 8.310 nan 0.000 0.526 77 G N 1.213 109.824 108.800 -0.315 0.000 2.744 77 G HA2 0.164 4.124 3.960 0.000 0.000 0.211 77 G HA3 0.164 4.124 3.960 0.000 0.000 0.211 77 G C 1.160 175.585 174.900 -0.792 0.000 1.143 77 G CA 0.080 44.613 45.100 -0.944 0.000 0.788 77 G HN 0.540 nan 8.290 nan 0.000 0.534 78 L N -0.286 120.772 121.223 -0.274 0.000 2.395 78 L HA 0.161 4.501 4.340 0.000 0.000 0.218 78 L C 0.417 177.356 176.870 0.115 0.000 1.130 78 L CA 0.175 54.969 54.840 -0.077 0.000 0.826 78 L CB 0.170 42.203 42.059 -0.045 0.000 0.941 78 L HN 0.054 nan 8.230 nan 0.000 0.451 79 D N -1.716 118.763 120.400 0.132 0.000 2.349 79 D HA 0.102 4.742 4.640 0.000 0.000 0.232 79 D C 0.284 176.840 176.300 0.427 0.000 1.071 79 D CA -0.487 53.671 54.000 0.264 0.000 0.832 79 D CB 0.795 41.700 40.800 0.175 0.000 1.086 79 D HN -0.051 nan 8.370 nan 0.000 0.504 80 Y N 2.354 122.862 120.300 0.347 0.000 2.688 80 Y HA 0.091 4.641 4.550 0.000 0.000 0.311 80 Y C 1.974 177.967 175.900 0.156 0.000 1.185 80 Y CA 0.502 58.801 58.100 0.332 0.000 1.336 80 Y CB -0.038 38.555 38.460 0.221 0.000 1.015 80 Y HN 0.584 nan 8.280 nan 0.000 0.522 81 A N -0.473 122.505 122.820 0.263 0.000 2.072 81 A HA -0.052 4.268 4.320 0.000 0.000 0.216 81 A C 1.759 179.417 177.584 0.124 0.000 1.156 81 A CA 0.803 52.932 52.037 0.154 0.000 0.701 81 A CB -0.130 18.943 19.000 0.121 0.000 0.816 81 A HN 0.300 nan 8.150 nan 0.000 0.458 82 N N -0.925 117.878 118.700 0.172 0.000 2.336 82 N HA 0.096 4.836 4.740 0.000 0.000 0.189 82 N C -0.258 175.235 175.510 -0.029 0.000 1.113 82 N CA -0.129 53.001 53.050 0.134 0.000 0.858 82 N CB -0.175 38.442 38.487 0.217 0.000 0.970 82 N HN 0.468 nan 8.380 nan 0.000 0.471 83 F N 4.207 123.888 119.950 -0.449 0.000 2.572 83 F HA 0.116 4.643 4.527 0.000 0.000 0.370 83 F C -1.527 174.008 175.800 -0.441 0.000 1.103 83 F CA -1.698 55.724 58.000 -0.964 0.000 1.286 83 F CB 0.420 38.922 39.000 -0.831 0.000 1.105 83 F HN 0.006 nan 8.300 nan 0.000 0.583 84 P HA 0.007 nan 4.420 nan 0.000 0.269 84 P C -1.526 175.679 177.300 -0.158 0.000 1.209 84 P CA -0.240 62.623 63.100 -0.395 0.000 0.776 84 P CB 0.458 31.876 31.700 -0.469 0.000 0.876 85 K N 2.798 123.156 120.400 -0.070 0.000 2.278 85 K HA 0.250 4.570 4.320 0.000 0.000 0.289 85 K C 0.295 176.890 176.600 -0.007 0.000 1.080 85 K CA -0.361 55.926 56.287 -0.000 0.000 0.934 85 K CB -0.079 32.418 32.500 -0.005 0.000 1.093 85 K HN 0.329 nan 8.250 nan 0.000 0.459 86 I N 3.300 123.891 120.570 0.035 0.000 2.496 86 I HA 0.018 4.188 4.170 0.000 0.000 0.285 86 I C 0.898 177.030 176.117 0.024 0.000 1.080 86 I CA 0.032 61.349 61.300 0.028 0.000 1.404 86 I CB 0.545 38.594 38.000 0.082 0.000 1.403 86 I HN 0.594 nan 8.210 nan 0.000 0.539 87 T N 5.680 120.241 114.554 0.012 0.000 2.809 87 T HA 0.727 5.077 4.350 0.000 0.000 0.284 87 T C -0.634 174.077 174.700 0.019 0.000 0.992 87 T CA -0.757 61.352 62.100 0.016 0.000 0.957 87 T CB 1.150 70.025 68.868 0.013 0.000 0.942 87 T HN 0.334 nan 8.240 nan 0.000 0.439 88 L N 4.118 125.355 121.223 0.023 0.000 2.333 88 L HA 0.589 4.929 4.340 0.000 0.000 0.280 88 L C -0.232 176.657 176.870 0.033 0.000 1.004 88 L CA -1.129 53.728 54.840 0.028 0.000 0.820 88 L CB 1.711 43.785 42.059 0.026 0.000 1.247 88 L HN 0.617 nan 8.230 nan 0.000 0.416 89 I N 2.332 122.927 120.570 0.042 0.000 2.353 89 I HA 0.185 4.355 4.170 0.000 0.000 0.293 89 I C 0.538 176.682 176.117 0.044 0.000 0.992 89 I CA -0.426 60.898 61.300 0.041 0.000 1.268 89 I CB 1.413 39.440 38.000 0.044 0.000 1.387 89 I HN 0.646 nan 8.210 nan 0.000 0.478 90 E N 5.287 125.508 120.200 0.035 0.000 2.376 90 E HA -0.074 4.276 4.350 0.000 0.000 0.266 90 E C -0.022 176.600 176.600 0.037 0.000 1.009 90 E CA -0.284 56.136 56.400 0.034 0.000 0.902 90 E CB 0.533 30.249 29.700 0.026 0.000 0.972 90 E HN 0.400 nan 8.360 nan 0.000 0.439 91 N N 4.539 123.264 118.700 0.041 0.000 2.971 91 N HA -0.008 4.732 4.740 0.000 0.000 0.294 91 N C -0.457 175.070 175.510 0.028 0.000 1.210 91 N CA 0.287 53.361 53.050 0.040 0.000 1.157 91 N CB 0.052 38.569 38.487 0.049 0.000 1.450 91 N HN 0.364 nan 8.380 nan 0.000 0.527 92 K N 1.590 122.005 120.400 0.024 0.000 2.570 92 K HA 0.255 4.575 4.320 0.000 0.000 0.210 92 K C 1.111 177.720 176.600 0.015 0.000 1.048 92 K CA -0.035 56.263 56.287 0.018 0.000 1.167 92 K CB 0.303 32.813 32.500 0.016 0.000 0.892 92 K HN 0.408 nan 8.250 nan 0.000 0.480 93 M N -0.136 119.474 119.600 0.017 0.000 2.534 93 M HA 0.020 4.500 4.480 0.000 0.000 0.263 93 M C -0.165 176.141 176.300 0.011 0.000 1.152 93 M CA 0.766 56.074 55.300 0.013 0.000 1.145 93 M CB 0.498 33.107 32.600 0.015 0.000 1.333 93 M HN -0.051 nan 8.290 nan 0.000 0.477 94 K N -0.251 120.157 120.400 0.014 0.000 3.069 94 K HA -0.131 4.189 4.320 0.000 0.000 0.267 94 K C -0.868 175.737 176.600 0.007 0.000 1.082 94 K CA 0.220 56.514 56.287 0.012 0.000 0.782 94 K CB -2.626 29.880 32.500 0.009 0.000 1.230 94 K HN 0.217 nan 8.250 nan 0.000 0.488 95 V N 0.900 120.818 119.914 0.006 0.000 2.488 95 V HA 0.052 4.172 4.120 0.000 0.000 0.277 95 V C 1.227 177.315 176.094 -0.010 0.000 1.046 95 V CA -0.249 62.049 62.300 -0.004 0.000 0.986 95 V CB 1.436 33.254 31.823 -0.008 0.000 0.989 95 V HN 0.172 nan 8.190 nan 0.000 0.475 96 D N 3.254 123.645 120.400 -0.016 0.000 2.538 96 D HA 0.072 4.712 4.640 0.000 0.000 0.234 96 D C 0.784 177.061 176.300 -0.037 0.000 1.191 96 D CA -0.024 53.962 54.000 -0.024 0.000 0.828 96 D CB 0.326 41.114 40.800 -0.021 0.000 0.981 96 D HN 0.889 nan 8.370 nan 0.000 0.490 97 E N -0.413 119.761 120.200 -0.044 0.000 2.280 97 E HA 0.395 4.745 4.350 0.000 0.000 0.261 97 E C -0.017 176.533 176.600 -0.084 0.000 1.088 97 E CA -0.901 55.468 56.400 -0.052 0.000 0.915 97 E CB 1.309 30.982 29.700 -0.044 0.000 1.141 97 E HN 0.024 nan 8.360 nan 0.000 0.433 98 M N 0.326 119.888 119.600 -0.065 0.000 2.383 98 M HA 0.536 5.016 4.480 0.000 0.000 0.325 98 M C -1.590 174.660 176.300 -0.083 0.000 1.092 98 M CA -1.049 54.209 55.300 -0.071 0.000 0.961 98 M CB 2.098 34.721 32.600 0.038 0.000 1.672 98 M HN 0.245 nan 8.290 nan 0.000 0.438 99 V N 2.517 122.312 119.914 -0.199 0.000 2.398 99 V HA 0.585 4.705 4.120 0.000 0.000 0.286 99 V C -0.293 175.812 176.094 0.018 0.000 1.026 99 V CA -0.346 61.871 62.300 -0.139 0.000 0.868 99 V CB 1.641 33.284 31.823 -0.299 0.000 0.982 99 V HN 1.005 nan 8.190 nan 0.000 0.443 100 T N 4.106 118.713 114.554 0.088 0.000 2.847 100 T HA 0.487 4.837 4.350 0.000 0.000 0.291 100 T C -0.486 174.293 174.700 0.132 0.000 0.998 100 T CA -0.388 61.803 62.100 0.152 0.000 0.967 100 T CB 1.567 70.547 68.868 0.187 0.000 0.954 100 T HN 0.321 nan 8.240 nan 0.000 0.441 101 V N 5.481 125.481 119.914 0.144 0.000 2.311 101 V HA 0.452 4.572 4.120 0.000 0.000 0.275 101 V C 0.451 176.612 176.094 0.111 0.000 1.022 101 V CA -0.896 61.471 62.300 0.112 0.000 0.830 101 V CB 0.578 32.465 31.823 0.106 0.000 1.012 101 V HN 0.807 nan 8.190 nan 0.000 0.452 102 R N 2.481 123.039 120.500 0.096 0.000 2.691 102 R HA 0.615 4.955 4.340 0.000 0.000 0.259 102 R C -0.440 175.895 176.300 0.058 0.000 1.048 102 R CA -0.805 55.349 56.100 0.090 0.000 1.086 102 R CB 0.556 30.931 30.300 0.125 0.000 1.166 102 R HN 0.468 nan 8.270 nan 0.000 0.526 103 D N 0.248 120.674 120.400 0.044 0.000 2.686 103 D HA -0.172 4.468 4.640 0.000 0.000 0.235 103 D C -0.484 175.824 176.300 0.013 0.000 1.160 103 D CA 1.030 55.040 54.000 0.016 0.000 0.645 103 D CB -1.088 39.712 40.800 -0.000 0.000 1.039 103 D HN 0.486 nan 8.370 nan 0.000 0.423 104 I N 0.709 121.293 120.570 0.024 0.000 2.471 104 I HA -0.029 4.141 4.170 0.000 0.000 0.286 104 I C 1.206 177.330 176.117 0.012 0.000 1.079 104 I CA 0.109 61.422 61.300 0.021 0.000 1.398 104 I CB 0.682 38.701 38.000 0.033 0.000 1.403 104 I HN -0.197 nan 8.210 nan 0.000 0.530 105 T N 8.044 122.600 114.554 0.003 0.000 2.831 105 T HA 0.164 4.514 4.350 0.000 0.000 0.291 105 T C -0.227 174.474 174.700 0.001 0.000 0.981 105 T CA 0.207 62.305 62.100 -0.002 0.000 1.174 105 T CB -0.011 68.852 68.868 -0.008 0.000 0.929 105 T HN 0.318 nan 8.240 nan 0.000 0.532 106 L N 5.219 126.443 121.223 0.003 0.000 2.343 106 L HA 0.532 4.872 4.340 0.000 0.000 0.278 106 L C -0.064 176.804 176.870 -0.003 0.000 0.996 106 L CA -0.514 54.329 54.840 0.005 0.000 0.831 106 L CB 1.393 43.461 42.059 0.013 0.000 1.232 106 L HN 0.701 nan 8.230 nan 0.000 0.413 107 T N 0.543 115.090 114.554 -0.011 0.000 2.864 107 T HA 0.585 4.935 4.350 0.000 0.000 0.310 107 T C -0.368 174.319 174.700 -0.021 0.000 1.040 107 T CA -0.529 61.560 62.100 -0.019 0.000 0.977 107 T CB 1.556 70.406 68.868 -0.030 0.000 0.976 107 T HN 0.466 nan 8.240 nan 0.000 0.459 108 S N 2.093 117.781 115.700 -0.019 0.000 2.841 108 S HA 0.907 5.377 4.470 0.000 0.000 0.318 108 S C -0.965 173.635 174.600 0.000 0.000 1.127 108 S CA -0.614 57.580 58.200 -0.010 0.000 0.883 108 S CB 1.598 64.789 63.200 -0.014 0.000 1.271 108 S HN 0.900 nan 8.310 nan 0.000 0.567 109 T N 1.234 115.806 114.554 0.030 0.000 2.971 109 T HA 0.365 4.715 4.350 0.000 0.000 0.304 109 T C -0.291 174.452 174.700 0.071 0.000 1.038 109 T CA -0.676 61.460 62.100 0.060 0.000 1.007 109 T CB 0.197 69.132 68.868 0.113 0.000 1.055 109 T HN 0.962 nan 8.240 nan 0.000 0.451 110 C N 2.643 122.017 119.300 0.123 0.000 2.632 110 C HA 0.377 4.837 4.460 0.000 0.000 0.415 110 C C 1.825 176.960 174.990 0.243 0.000 1.332 110 C CA -0.416 58.725 59.018 0.205 0.000 1.874 110 C CB -0.605 27.342 27.740 0.345 0.000 2.596 110 C HN 1.106 nan 8.230 nan 0.000 0.590 111 E N 1.983 122.314 120.200 0.219 0.000 2.418 111 E HA -0.233 4.117 4.350 0.000 0.000 0.197 111 E C 1.768 178.570 176.600 0.336 0.000 1.026 111 E CA 1.259 57.824 56.400 0.274 0.000 0.862 111 E CB -0.408 29.374 29.700 0.137 0.000 0.799 111 E HN 0.991 nan 8.360 nan 0.000 0.518 112 H N 0.124 119.312 119.070 0.196 0.000 2.436 112 H HA 0.175 4.731 4.556 0.000 0.000 0.294 112 H C 0.713 176.115 175.328 0.124 0.000 1.048 112 H CA 1.367 57.492 56.048 0.128 0.000 1.353 112 H CB 0.495 30.316 29.762 0.097 0.000 1.414 112 H HN 0.147 nan 8.280 nan 0.000 0.536 113 S N -0.486 115.062 115.700 -0.255 0.000 2.817 113 S HA 0.162 4.632 4.470 0.000 0.000 0.262 113 S C -0.574 174.110 174.600 0.139 0.000 1.051 113 S CA -0.329 57.719 58.200 -0.252 0.000 1.185 113 S CB 0.392 63.262 63.200 -0.550 0.000 1.152 113 S HN 0.319 nan 8.310 nan 0.000 0.653 114 F N 1.154 121.110 119.950 0.011 0.000 3.093 114 F HA -0.177 4.350 4.527 -0.000 0.000 0.287 114 F C 0.024 175.892 175.800 0.113 0.000 0.882 114 F CA -0.043 58.036 58.000 0.131 0.000 1.063 114 F CB -2.241 36.872 39.000 0.189 0.000 1.097 114 F HN 0.034 nan 8.300 nan 0.000 0.604 115 V N -0.524 119.525 119.914 0.226 0.000 2.630 115 V HA 0.387 4.507 4.120 0.000 0.000 0.305 115 V C 0.984 177.158 176.094 0.134 0.000 1.046 115 V CA -0.969 61.425 62.300 0.156 0.000 0.934 115 V CB 1.932 33.845 31.823 0.151 0.000 1.003 115 V HN 0.182 nan 8.190 nan 0.000 0.451 116 T N 5.058 119.665 114.554 0.088 0.000 2.933 116 T HA 0.213 4.563 4.350 0.000 0.000 0.306 116 T C -0.133 174.648 174.700 0.136 0.000 1.045 116 T CA 0.842 62.976 62.100 0.058 0.000 1.143 116 T CB -0.224 68.607 68.868 -0.061 0.000 1.003 116 T HN 0.371 nan 8.240 nan 0.000 0.540 117 I N 3.007 123.603 120.570 0.044 0.000 2.410 117 I HA 0.250 4.420 4.170 0.000 0.000 0.286 117 I C -0.363 175.763 176.117 0.014 0.000 1.009 117 I CA -0.752 60.519 61.300 -0.049 0.000 1.111 117 I CB 1.809 39.673 38.000 -0.227 0.000 1.262 117 I HN 0.503 nan 8.210 nan 0.000 0.443 118 D N 5.376 125.826 120.400 0.084 0.000 2.373 118 D HA 0.594 5.234 4.640 0.000 0.000 0.227 118 D C -0.103 176.217 176.300 0.034 0.000 1.091 118 D CA 0.060 54.112 54.000 0.087 0.000 0.840 118 D CB 1.316 42.236 40.800 0.199 0.000 1.060 118 D HN 0.658 nan 8.370 nan 0.000 0.502 119 G N 2.060 110.868 108.800 0.013 0.000 2.730 119 G HA2 0.644 4.604 3.960 0.000 0.000 0.289 119 G HA3 0.644 4.604 3.960 0.000 0.000 0.289 119 G C -1.188 173.717 174.900 0.009 0.000 1.341 119 G CA -0.747 44.358 45.100 0.009 0.000 0.932 119 G HN 0.270 nan 8.290 nan 0.000 0.481 120 K N -0.640 119.765 120.400 0.010 0.000 2.535 120 K HA 0.716 5.036 4.320 0.000 0.000 0.250 120 K C -0.515 176.095 176.600 0.017 0.000 0.948 120 K CA -0.262 56.029 56.287 0.006 0.000 0.796 120 K CB 1.988 34.484 32.500 -0.008 0.000 1.216 120 K HN 0.824 nan 8.250 nan 0.000 0.432 121 A N 1.807 124.643 122.820 0.027 0.000 2.325 121 A HA 0.802 5.122 4.320 0.000 0.000 0.333 121 A C -0.832 176.787 177.584 0.058 0.000 1.155 121 A CA -0.480 51.584 52.037 0.045 0.000 0.814 121 A CB 1.144 20.174 19.000 0.051 0.000 1.206 121 A HN 0.548 nan 8.150 nan 0.000 0.482 122 T N 1.296 115.904 114.554 0.090 0.000 2.840 122 T HA 0.546 4.896 4.350 0.000 0.000 0.287 122 T C -0.975 173.862 174.700 0.228 0.000 0.991 122 T CA -0.251 61.929 62.100 0.133 0.000 0.964 122 T CB 1.165 70.069 68.868 0.061 0.000 0.954 122 T HN 0.496 nan 8.240 nan 0.000 0.438 123 V N 2.451 122.482 119.914 0.194 0.000 2.656 123 V HA 0.917 5.037 4.120 0.000 0.000 0.307 123 V C -0.307 175.876 176.094 0.147 0.000 1.051 123 V CA -0.762 61.614 62.300 0.127 0.000 0.893 123 V CB 1.732 33.600 31.823 0.074 0.000 0.999 123 V HN 1.076 nan 8.190 nan 0.000 0.426 124 A N 4.508 127.301 122.820 -0.045 0.000 2.435 124 A HA 1.017 5.337 4.320 0.000 0.000 0.304 124 A C -1.432 176.105 177.584 -0.079 0.000 1.064 124 A CA -0.560 51.456 52.037 -0.034 0.000 0.727 124 A CB 1.883 20.857 19.000 -0.044 0.000 1.284 124 A HN 1.484 nan 8.150 nan 0.000 0.415 125 Y N -0.830 119.492 120.300 0.038 0.000 2.624 125 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 125 Y C -1.751 174.290 175.900 0.235 0.000 1.155 125 Y CA -1.527 56.664 58.100 0.151 0.000 1.046 125 Y CB 0.949 39.439 38.460 0.050 0.000 1.316 125 Y HN 0.500 nan 8.280 nan 0.000 0.457 126 I N 3.782 124.481 120.570 0.215 0.000 2.382 126 I HA 0.405 4.575 4.170 0.000 0.000 0.285 126 I C -2.545 173.625 176.117 0.089 0.000 1.007 126 I CA -2.208 59.099 61.300 0.012 0.000 1.142 126 I CB 1.764 39.777 38.000 0.020 0.000 1.289 126 I HN 0.388 nan 8.210 nan 0.000 0.453 127 P HA 0.037 nan 4.420 nan 0.000 0.264 127 P C -0.080 177.289 177.300 0.116 0.000 1.193 127 P CA 0.177 63.376 63.100 0.164 0.000 0.763 127 P CB 1.140 32.883 31.700 0.072 0.000 0.810 128 K N 2.399 122.881 120.400 0.136 0.000 3.038 128 K HA 0.078 4.398 4.320 0.000 0.000 0.232 128 K C 0.624 177.265 176.600 0.068 0.000 1.124 128 K CA 0.182 56.518 56.287 0.081 0.000 1.232 128 K CB 0.080 32.624 32.500 0.075 0.000 1.767 128 K HN 0.215 nan 8.250 nan 0.000 0.463 129 D N 0.395 120.834 120.400 0.065 0.000 2.360 129 D HA 0.068 4.708 4.640 0.000 0.000 0.210 129 D C -0.309 176.026 176.300 0.059 0.000 1.047 129 D CA 0.268 54.298 54.000 0.051 0.000 0.854 129 D CB 0.961 41.784 40.800 0.038 0.000 0.936 129 D HN 0.250 nan 8.370 nan 0.000 0.514 130 S N -0.806 114.943 115.700 0.083 0.000 2.556 130 S HA 0.587 5.057 4.470 0.000 0.000 0.271 130 S C -0.860 173.831 174.600 0.152 0.000 1.135 130 S CA -0.841 57.412 58.200 0.088 0.000 0.858 130 S CB 2.531 65.766 63.200 0.058 0.000 1.114 130 S HN -0.187 nan 8.310 nan 0.000 0.468 131 V N 2.515 122.515 119.914 0.143 0.000 2.409 131 V HA 0.493 4.613 4.120 0.000 0.000 0.291 131 V C -0.018 176.164 176.094 0.145 0.000 1.020 131 V CA -0.716 61.716 62.300 0.220 0.000 0.848 131 V CB 1.315 33.233 31.823 0.159 0.000 0.990 131 V HN 0.958 nan 8.190 nan 0.000 0.430 132 I N 3.190 123.837 120.570 0.127 0.000 2.662 132 I HA 0.582 4.752 4.170 0.000 0.000 0.291 132 I C 1.128 177.286 176.117 0.069 0.000 1.046 132 I CA 0.067 61.382 61.300 0.025 0.000 1.361 132 I CB 1.138 39.069 38.000 -0.115 0.000 1.429 132 I HN 0.751 nan 8.210 nan 0.000 0.558 133 G N 6.213 115.035 108.800 0.035 0.000 2.365 133 G HA2 0.175 4.135 3.960 0.000 0.000 0.249 133 G HA3 0.175 4.135 3.960 0.000 0.000 0.249 133 G C 0.788 175.711 174.900 0.038 0.000 1.288 133 G CA -0.416 44.706 45.100 0.036 0.000 0.887 133 G HN 0.797 nan 8.290 nan 0.000 0.524 134 L N 2.435 123.690 121.223 0.053 0.000 1.997 134 L HA -0.247 4.093 4.340 0.000 0.000 0.216 134 L C 3.267 180.155 176.870 0.031 0.000 1.074 134 L CA 2.152 57.026 54.840 0.057 0.000 0.763 134 L CB -0.546 41.546 42.059 0.056 0.000 0.890 134 L HN 0.731 nan 8.230 nan 0.000 0.434 135 S N -0.622 115.086 115.700 0.013 0.000 2.419 135 S HA -0.161 4.309 4.470 0.000 0.000 0.235 135 S C 1.880 176.466 174.600 -0.024 0.000 1.019 135 S CA 0.790 58.988 58.200 -0.004 0.000 0.982 135 S CB -0.257 62.937 63.200 -0.010 0.000 0.789 135 S HN 0.298 nan 8.310 nan 0.000 0.490 136 K N 1.463 121.845 120.400 -0.030 0.000 2.209 136 K HA 0.171 4.491 4.320 0.000 0.000 0.204 136 K C 1.941 178.502 176.600 -0.064 0.000 1.048 136 K CA 0.857 57.105 56.287 -0.065 0.000 0.940 136 K CB -0.723 31.741 32.500 -0.060 0.000 0.729 136 K HN 0.538 nan 8.250 nan 0.000 0.451 137 I N 1.397 121.951 120.570 -0.026 0.000 2.353 137 I HA -0.235 3.935 4.170 0.000 0.000 0.248 137 I C 1.858 177.975 176.117 -0.000 0.000 1.119 137 I CA 0.927 62.221 61.300 -0.009 0.000 1.417 137 I CB -0.325 37.689 38.000 0.024 0.000 1.078 137 I HN 0.242 nan 8.210 nan 0.000 0.421 138 N N 1.092 119.790 118.700 -0.003 0.000 2.142 138 N HA -0.136 4.604 4.740 0.000 0.000 0.186 138 N C 1.915 177.411 175.510 -0.022 0.000 1.023 138 N CA 1.034 54.083 53.050 -0.002 0.000 0.852 138 N CB -0.143 38.341 38.487 -0.004 0.000 0.998 138 N HN 0.404 nan 8.380 nan 0.000 0.424 139 R N 0.859 121.325 120.500 -0.057 0.000 2.092 139 R HA 0.022 4.362 4.340 0.000 0.000 0.231 139 R C 2.229 178.447 176.300 -0.137 0.000 1.119 139 R CA 0.764 56.803 56.100 -0.103 0.000 0.970 139 R CB -0.305 29.907 30.300 -0.146 0.000 0.864 139 R HN 0.256 nan 8.270 nan 0.000 0.440 140 I N 0.345 120.838 120.570 -0.129 0.000 2.252 140 I HA -0.230 3.940 4.170 0.000 0.000 0.245 140 I C 2.259 178.457 176.117 0.135 0.000 1.102 140 I CA 0.987 62.242 61.300 -0.074 0.000 1.385 140 I CB -0.122 37.889 38.000 0.019 0.000 1.064 140 I HN -0.051 nan 8.210 nan 0.000 0.414 141 V N 0.244 120.218 119.914 0.099 0.000 2.343 141 V HA -0.269 3.851 4.120 0.000 0.000 0.247 141 V C 2.416 178.563 176.094 0.089 0.000 1.051 141 V CA 1.643 64.016 62.300 0.122 0.000 1.036 141 V CB -0.570 31.294 31.823 0.068 0.000 0.654 141 V HN 0.452 nan 8.190 nan 0.000 0.451 142 Q N -1.412 118.405 119.800 0.028 0.000 2.297 142 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 142 Q C 2.030 178.003 176.000 -0.046 0.000 0.962 142 Q CA 1.233 57.031 55.803 -0.008 0.000 0.879 142 Q CB -0.276 28.449 28.738 -0.022 0.000 0.947 142 Q HN 0.690 nan 8.270 nan 0.000 0.462 143 F N 0.312 120.109 119.950 -0.254 0.000 2.084 143 F HA -0.179 4.348 4.527 0.000 0.000 0.296 143 F C 1.586 177.113 175.800 -0.456 0.000 1.111 143 F CA 1.202 58.933 58.000 -0.448 0.000 1.224 143 F CB -0.301 38.237 39.000 -0.769 0.000 0.991 143 F HN -0.073 nan 8.300 nan 0.000 0.471 144 F N 0.291 120.160 119.950 -0.135 0.000 2.407 144 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 144 F C 2.440 178.145 175.800 -0.159 0.000 1.097 144 F CA 0.799 58.684 58.000 -0.191 0.000 1.422 144 F CB -1.296 37.697 39.000 -0.013 0.000 1.067 144 F HN 0.079 nan 8.300 nan 0.000 0.539 145 A N -0.905 121.926 122.820 0.019 0.000 1.929 145 A HA -0.077 4.243 4.320 0.000 0.000 0.216 145 A C 1.487 179.047 177.584 -0.039 0.000 1.176 145 A CA 0.667 52.706 52.037 0.003 0.000 0.628 145 A CB -0.409 18.597 19.000 0.009 0.000 0.816 145 A HN 0.128 nan 8.150 nan 0.000 0.444 146 Q N 1.015 120.754 119.800 -0.102 0.000 3.159 146 Q HA 0.298 4.638 4.340 0.000 0.000 0.280 146 Q C -0.517 175.457 176.000 -0.045 0.000 1.403 146 Q CA 0.534 56.296 55.803 -0.069 0.000 0.957 146 Q CB -0.424 28.247 28.738 -0.112 0.000 1.729 146 Q HN 0.544 nan 8.270 nan 0.000 0.551 147 R N 0.197 120.704 120.500 0.012 0.000 2.712 147 R HA 0.378 4.718 4.340 0.000 0.000 0.272 147 R C -2.875 173.323 176.300 -0.171 0.000 1.032 147 R CA -1.970 54.069 56.100 -0.102 0.000 0.874 147 R CB 1.539 31.744 30.300 -0.159 0.000 1.256 147 R HN -0.013 nan 8.270 nan 0.000 0.468 148 P HA 0.109 nan 4.420 nan 0.000 0.279 148 P C -0.960 176.250 177.300 -0.149 0.000 1.318 148 P CA -0.028 62.812 63.100 -0.433 0.000 0.819 148 P CB 0.796 32.109 31.700 -0.644 0.000 0.927 149 Q N 1.537 121.313 119.800 -0.039 0.000 2.240 149 Q HA 0.583 4.923 4.340 0.000 0.000 0.260 149 Q C -0.652 175.393 176.000 0.074 0.000 1.018 149 Q CA -0.900 54.912 55.803 0.015 0.000 0.898 149 Q CB 2.336 31.087 28.738 0.021 0.000 1.301 149 Q HN 0.079 nan 8.270 nan 0.000 0.469 150 V N 1.772 121.728 119.914 0.070 0.000 2.483 150 V HA 0.118 4.238 4.120 0.000 0.000 0.297 150 V C 1.125 177.270 176.094 0.085 0.000 1.027 150 V CA -0.372 61.983 62.300 0.091 0.000 0.855 150 V CB 1.598 33.453 31.823 0.054 0.000 0.995 150 V HN 0.786 nan 8.190 nan 0.000 0.424 151 Q N 2.227 122.108 119.800 0.135 0.000 2.133 151 Q HA -0.264 4.076 4.340 0.000 0.000 0.208 151 Q C 1.536 177.575 176.000 0.064 0.000 0.991 151 Q CA 2.449 58.323 55.803 0.119 0.000 0.867 151 Q CB 0.301 29.160 28.738 0.202 0.000 0.911 151 Q HN 0.865 nan 8.270 nan 0.000 0.417 152 E N -0.463 119.764 120.200 0.045 0.000 2.150 152 E HA -0.142 4.208 4.350 0.000 0.000 0.193 152 E C 1.830 178.432 176.600 0.004 0.000 0.985 152 E CA 0.764 57.176 56.400 0.020 0.000 0.814 152 E CB -0.059 29.647 29.700 0.009 0.000 0.752 152 E HN 0.174 nan 8.360 nan 0.000 0.466 153 R N 0.436 120.938 120.500 0.003 0.000 2.075 153 R HA -0.061 4.279 4.340 0.000 0.000 0.226 153 R C 2.176 178.455 176.300 -0.034 0.000 1.114 153 R CA 0.695 56.785 56.100 -0.017 0.000 0.972 153 R CB -0.268 30.027 30.300 -0.008 0.000 0.869 153 R HN 0.216 nan 8.270 nan 0.000 0.437 154 L N 1.283 122.502 121.223 -0.007 0.000 2.042 154 L HA -0.142 4.198 4.340 0.000 0.000 0.210 154 L C 1.868 178.723 176.870 -0.026 0.000 1.076 154 L CA 2.125 56.964 54.840 -0.002 0.000 0.749 154 L CB -0.844 41.237 42.059 0.037 0.000 0.893 154 L HN 0.141 nan 8.230 nan 0.000 0.432 155 T N -1.029 113.518 114.554 -0.012 0.000 2.777 155 T HA -0.158 4.192 4.350 0.000 0.000 0.266 155 T C 1.842 176.510 174.700 -0.054 0.000 1.040 155 T CA 1.262 63.353 62.100 -0.015 0.000 1.141 155 T CB -0.178 68.695 68.868 0.008 0.000 0.868 155 T HN 0.352 nan 8.240 nan 0.000 0.444 156 Q N 1.005 120.766 119.800 -0.065 0.000 2.123 156 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 156 Q C 2.435 178.347 176.000 -0.146 0.000 0.966 156 Q CA 1.235 56.987 55.803 -0.086 0.000 0.845 156 Q CB -0.253 28.444 28.738 -0.068 0.000 0.907 156 Q HN 0.652 nan 8.270 nan 0.000 0.439 157 Q N -0.113 119.556 119.800 -0.220 0.000 2.079 157 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 157 Q C 2.142 177.843 176.000 -0.500 0.000 0.974 157 Q CA 0.967 56.505 55.803 -0.442 0.000 0.840 157 Q CB -0.027 28.320 28.738 -0.650 0.000 0.898 157 Q HN 0.367 nan 8.270 nan 0.000 0.430 158 I N 0.232 120.622 120.570 -0.301 0.000 2.394 158 I HA -0.241 3.929 4.170 0.000 0.000 0.251 158 I C 2.188 178.252 176.117 -0.089 0.000 1.136 158 I CA 0.410 61.636 61.300 -0.122 0.000 1.425 158 I CB -0.120 37.877 38.000 -0.006 0.000 1.079 158 I HN 0.202 nan 8.210 nan 0.000 0.425 159 L N 0.902 122.062 121.223 -0.105 0.000 1.973 159 L HA -0.185 4.155 4.340 0.000 0.000 0.208 159 L C 2.369 179.193 176.870 -0.077 0.000 1.073 159 L CA 1.936 56.722 54.840 -0.091 0.000 0.746 159 L CB -0.435 41.571 42.059 -0.088 0.000 0.891 159 L HN 0.037 nan 8.230 nan 0.000 0.433 160 I N 0.293 120.811 120.570 -0.086 0.000 2.208 160 I HA -0.277 3.893 4.170 0.000 0.000 0.245 160 I C 2.715 178.812 176.117 -0.033 0.000 1.097 160 I CA 1.535 62.798 61.300 -0.062 0.000 1.363 160 I CB -2.000 35.956 38.000 -0.074 0.000 1.051 160 I HN 0.412 nan 8.210 nan 0.000 0.413 161 A N 0.817 123.616 122.820 -0.035 0.000 1.902 161 A HA -0.164 4.156 4.320 0.000 0.000 0.217 161 A C 2.419 180.048 177.584 0.075 0.000 1.181 161 A CA 1.394 53.479 52.037 0.080 0.000 0.623 161 A CB -0.821 18.290 19.000 0.184 0.000 0.818 161 A HN 0.404 nan 8.150 nan 0.000 0.443 162 L N -1.026 120.205 121.223 0.013 0.000 2.109 162 L HA -0.190 4.150 4.340 0.000 0.000 0.207 162 L C 2.872 179.705 176.870 -0.062 0.000 1.086 162 L CA 1.182 55.996 54.840 -0.043 0.000 0.760 162 L CB -0.441 41.565 42.059 -0.089 0.000 0.910 162 L HN 0.475 nan 8.230 nan 0.000 0.437 163 Q N -0.733 119.044 119.800 -0.038 0.000 2.084 163 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 163 Q C 2.160 178.156 176.000 -0.007 0.000 0.978 163 Q CA 2.029 57.819 55.803 -0.021 0.000 0.844 163 Q CB -0.185 28.544 28.738 -0.015 0.000 0.898 163 Q HN 0.486 nan 8.270 nan 0.000 0.426 164 T N 1.391 115.946 114.554 0.002 0.000 2.737 164 T HA -0.081 4.269 4.350 0.000 0.000 0.265 164 T C 1.885 176.594 174.700 0.015 0.000 1.038 164 T CA 0.825 62.932 62.100 0.012 0.000 1.144 164 T CB -0.172 68.710 68.868 0.022 0.000 0.866 164 T HN 0.152 nan 8.240 nan 0.000 0.434 165 L N 0.125 121.361 121.223 0.022 0.000 2.141 165 L HA 0.066 4.406 4.340 0.000 0.000 0.209 165 L C 2.168 179.032 176.870 -0.010 0.000 1.094 165 L CA 0.971 55.823 54.840 0.021 0.000 0.763 165 L CB -0.320 41.764 42.059 0.043 0.000 0.908 165 L HN 0.236 nan 8.230 nan 0.000 0.437 166 L N -1.029 120.172 121.223 -0.038 0.000 2.477 166 L HA 0.187 4.527 4.340 0.000 0.000 0.220 166 L C 1.391 178.267 176.870 0.010 0.000 1.106 166 L CA 0.457 55.272 54.840 -0.041 0.000 0.851 166 L CB -0.202 41.785 42.059 -0.120 0.000 0.994 166 L HN 0.394 nan 8.230 nan 0.000 0.462 167 G N 1.073 109.880 108.800 0.011 0.000 2.221 167 G HA2 -0.252 3.708 3.960 0.000 0.000 0.265 167 G HA3 -0.252 3.708 3.960 0.000 0.000 0.265 167 G C 0.067 174.986 174.900 0.033 0.000 1.041 167 G CA 0.537 45.650 45.100 0.021 0.000 0.807 167 G HN 0.330 nan 8.290 nan 0.000 0.502 168 T N -1.179 113.398 114.554 0.039 0.000 2.916 168 T HA 0.511 4.861 4.350 0.000 0.000 0.305 168 T C 0.623 175.356 174.700 0.055 0.000 1.119 168 T CA -0.721 61.414 62.100 0.058 0.000 1.008 168 T CB 1.676 70.605 68.868 0.102 0.000 1.129 168 T HN -0.037 nan 8.240 nan 0.000 0.480 169 N N 1.190 119.925 118.700 0.057 0.000 2.424 169 N HA -0.004 4.736 4.740 0.000 0.000 0.178 169 N C 0.198 175.768 175.510 0.100 0.000 1.060 169 N CA 0.220 53.303 53.050 0.054 0.000 0.901 169 N CB 0.017 38.528 38.487 0.041 0.000 0.979 169 N HN 0.455 nan 8.380 nan 0.000 0.451 170 N N 1.439 120.226 118.700 0.145 0.000 2.950 170 N HA 0.028 4.768 4.740 0.000 0.000 0.313 170 N C -0.730 175.011 175.510 0.384 0.000 1.213 170 N CA 0.289 53.505 53.050 0.276 0.000 1.184 170 N CB 0.198 38.798 38.487 0.189 0.000 1.454 170 N HN -0.073 nan 8.380 nan 0.000 0.532 171 V N -0.138 119.888 119.914 0.187 0.000 2.841 171 V HA 0.774 4.894 4.120 0.000 0.000 0.310 171 V C -0.395 175.413 176.094 -0.477 0.000 1.090 171 V CA -1.172 61.071 62.300 -0.095 0.000 0.930 171 V CB 2.077 33.861 31.823 -0.065 0.000 1.014 171 V HN 0.357 nan 8.190 nan 0.000 0.425 172 A N 3.415 125.657 122.820 -0.963 0.000 2.374 172 A HA 0.918 5.238 4.320 0.000 0.000 0.305 172 A C -1.273 175.835 177.584 -0.793 0.000 1.053 172 A CA -0.562 50.752 52.037 -1.205 0.000 0.726 172 A CB 1.848 19.365 19.000 -2.471 0.000 1.229 172 A HN 0.730 nan 8.150 nan 0.000 0.431 173 V N 1.341 121.027 119.914 -0.379 0.000 2.588 173 V HA 0.753 4.873 4.120 0.000 0.000 0.304 173 V C -0.027 176.133 176.094 0.110 0.000 1.042 173 V CA -0.424 61.833 62.300 -0.071 0.000 0.877 173 V CB 1.937 33.725 31.823 -0.059 0.000 0.996 173 V HN 0.916 nan 8.190 nan 0.000 0.425 174 S N 4.977 120.819 115.700 0.236 0.000 2.614 174 S HA 0.758 5.228 4.470 0.000 0.000 0.288 174 S C -1.062 173.598 174.600 0.099 0.000 1.137 174 S CA -0.427 57.889 58.200 0.193 0.000 0.992 174 S CB 0.887 64.220 63.200 0.220 0.000 1.026 174 S HN 0.554 nan 8.310 nan 0.000 0.486 175 I N 3.511 124.121 120.570 0.067 0.000 2.406 175 I HA 0.359 4.529 4.170 0.000 0.000 0.290 175 I C -0.861 175.280 176.117 0.040 0.000 0.999 175 I CA -0.632 60.697 61.300 0.050 0.000 1.124 175 I CB 1.911 39.942 38.000 0.051 0.000 1.289 175 I HN 0.543 nan 8.210 nan 0.000 0.441 176 D N 5.964 126.380 120.400 0.026 0.000 2.392 176 D HA 0.694 5.334 4.640 0.000 0.000 0.228 176 D C -0.883 175.435 176.300 0.030 0.000 1.074 176 D CA -0.087 53.925 54.000 0.021 0.000 0.838 176 D CB 1.238 42.038 40.800 -0.001 0.000 1.067 176 D HN 0.639 nan 8.370 nan 0.000 0.511 177 A N 2.749 125.601 122.820 0.053 0.000 2.498 177 A HA 0.667 4.987 4.320 0.000 0.000 0.298 177 A C -1.366 176.271 177.584 0.087 0.000 1.075 177 A CA -0.717 51.352 52.037 0.052 0.000 0.714 177 A CB 1.818 20.833 19.000 0.025 0.000 1.299 177 A HN 0.363 nan 8.150 nan 0.000 0.407 178 V N 3.072 123.007 119.914 0.035 0.000 2.384 178 V HA 0.325 4.445 4.120 0.000 0.000 0.287 178 V C -0.422 175.660 176.094 -0.021 0.000 1.020 178 V CA -0.425 61.871 62.300 -0.006 0.000 0.850 178 V CB 1.049 32.800 31.823 -0.119 0.000 0.987 178 V HN 0.871 nan 8.190 nan 0.000 0.436 179 H N 4.686 123.712 119.070 -0.074 0.000 2.562 179 H HA 0.204 4.760 4.556 -0.000 0.000 0.314 179 H C -0.252 175.037 175.328 -0.065 0.000 1.079 179 H CA -0.140 55.915 56.048 0.012 0.000 1.349 179 H CB 1.520 31.311 29.762 0.049 0.000 1.432 179 H HN 0.649 nan 8.280 nan 0.000 0.479 180 Y N 1.064 121.440 120.300 0.127 0.000 2.583 180 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 180 Y C 2.471 178.441 175.900 0.115 0.000 1.157 180 Y CA 0.441 58.599 58.100 0.098 0.000 1.315 180 Y CB 0.024 38.518 38.460 0.057 0.000 1.021 180 Y HN 0.665 nan 8.280 nan 0.000 0.536 181 C N -3.694 115.762 119.300 0.260 0.000 2.539 181 C HA 0.163 4.623 4.460 0.000 0.000 0.268 181 C C 1.967 177.068 174.990 0.185 0.000 1.395 181 C CA -0.112 59.049 59.018 0.238 0.000 1.757 181 C CB -1.221 26.725 27.740 0.344 0.000 1.851 181 C HN 0.238 nan 8.230 nan 0.000 0.545 182 V N 0.752 120.746 119.914 0.133 0.000 2.922 182 V HA 0.034 4.154 4.120 0.000 0.000 0.242 182 V C 2.745 178.844 176.094 0.009 0.000 1.094 182 V CA 1.579 63.911 62.300 0.052 0.000 1.106 182 V CB -0.408 31.423 31.823 0.012 0.000 0.799 182 V HN 0.534 nan 8.190 nan 0.000 0.474 183 K N 0.988 121.364 120.400 -0.040 0.000 2.044 183 K HA 0.085 4.405 4.320 0.000 0.000 0.204 183 K C 1.668 178.273 176.600 0.009 0.000 1.045 183 K CA 1.280 57.513 56.287 -0.091 0.000 0.951 183 K CB -0.096 32.202 32.500 -0.338 0.000 0.738 183 K HN 0.371 nan 8.250 nan 0.000 0.443 184 A N 1.266 124.146 122.820 0.101 0.000 2.415 184 A HA 0.200 4.520 4.320 0.000 0.000 0.248 184 A C 0.231 177.884 177.584 0.115 0.000 1.299 184 A CA -0.311 51.820 52.037 0.156 0.000 0.899 184 A CB -0.004 19.170 19.000 0.290 0.000 0.997 184 A HN 0.252 nan 8.150 nan 0.000 0.506 185 R N -2.972 117.583 120.500 0.092 0.000 2.728 185 R HA 0.445 4.785 4.340 0.000 0.000 0.274 185 R C 0.771 177.112 176.300 0.068 0.000 1.032 185 R CA 0.189 56.337 56.100 0.080 0.000 0.866 185 R CB 0.240 30.597 30.300 0.095 0.000 1.263 185 R HN 0.919 nan 8.270 nan 0.000 0.475 186 G N 2.260 111.096 108.800 0.060 0.000 2.677 186 G HA2 -0.408 3.552 3.960 0.000 0.000 0.321 186 G HA3 -0.408 3.552 3.960 0.000 0.000 0.321 186 G C 0.635 175.556 174.900 0.034 0.000 1.181 186 G CA 0.789 45.919 45.100 0.050 0.000 0.965 186 G HN 0.584 nan 8.290 nan 0.000 0.548 187 I N 2.854 123.440 120.570 0.027 0.000 2.830 187 I HA 0.147 4.317 4.170 0.000 0.000 0.263 187 I C 1.638 177.762 176.117 0.013 0.000 1.230 187 I CA 1.489 62.798 61.300 0.014 0.000 1.480 187 I CB -0.466 37.535 38.000 0.002 0.000 1.095 187 I HN 0.510 nan 8.210 nan 0.000 0.455 188 R N 1.107 121.619 120.500 0.020 0.000 3.322 188 R HA -0.221 4.119 4.340 0.000 0.000 0.253 188 R C -0.237 176.066 176.300 0.004 0.000 0.987 188 R CA 0.728 56.840 56.100 0.019 0.000 0.666 188 R CB -2.480 27.834 30.300 0.024 0.000 1.072 188 R HN 0.428 nan 8.270 nan 0.000 0.447 189 D N 0.261 120.657 120.400 -0.007 0.000 2.374 189 D HA 0.271 4.911 4.640 0.000 0.000 0.240 189 D C 1.000 177.281 176.300 -0.032 0.000 1.229 189 D CA 0.439 54.428 54.000 -0.018 0.000 0.895 189 D CB 0.912 41.699 40.800 -0.023 0.000 1.046 189 D HN 0.377 nan 8.370 nan 0.000 0.498 190 A N 2.816 125.623 122.820 -0.022 0.000 2.167 190 A HA -0.056 4.264 4.320 0.000 0.000 0.214 190 A C 1.764 179.329 177.584 -0.032 0.000 1.151 190 A CA 1.289 53.310 52.037 -0.027 0.000 0.735 190 A CB -0.072 18.926 19.000 -0.003 0.000 0.802 190 A HN 0.591 nan 8.150 nan 0.000 0.467 191 T N -2.934 111.604 114.554 -0.026 0.000 2.990 191 T HA 0.176 4.526 4.350 0.000 0.000 0.249 191 T C 1.093 175.778 174.700 -0.024 0.000 1.039 191 T CA 0.576 62.663 62.100 -0.021 0.000 1.036 191 T CB -0.563 68.298 68.868 -0.012 0.000 0.994 191 T HN 0.501 nan 8.240 nan 0.000 0.489 192 S N 1.297 116.978 115.700 -0.031 0.000 2.593 192 S HA 0.705 5.175 4.470 0.000 0.000 0.269 192 S C -0.133 174.450 174.600 -0.028 0.000 1.334 192 S CA -0.273 57.910 58.200 -0.028 0.000 1.015 192 S CB 0.923 64.105 63.200 -0.031 0.000 0.912 192 S HN 1.002 nan 8.310 nan 0.000 0.541 193 A N 1.670 124.482 122.820 -0.013 0.000 2.574 193 A HA 0.697 5.017 4.320 0.000 0.000 0.297 193 A C -0.417 177.174 177.584 0.012 0.000 1.062 193 A CA -0.872 51.169 52.037 0.007 0.000 0.686 193 A CB 1.447 20.451 19.000 0.007 0.000 1.285 193 A HN 0.829 nan 8.150 nan 0.000 0.403 194 T N 1.716 116.296 114.554 0.043 0.000 2.823 194 T HA 0.668 5.018 4.350 0.000 0.000 0.279 194 T C -0.402 174.323 174.700 0.042 0.000 0.998 194 T CA -0.173 61.945 62.100 0.029 0.000 0.994 194 T CB 1.418 70.295 68.868 0.016 0.000 0.960 194 T HN 0.594 nan 8.240 nan 0.000 0.448 195 T N 2.942 117.510 114.554 0.023 0.000 2.809 195 T HA 0.583 4.933 4.350 0.000 0.000 0.284 195 T C -0.063 174.654 174.700 0.028 0.000 0.992 195 T CA -0.827 61.287 62.100 0.022 0.000 0.957 195 T CB 0.981 69.850 68.868 0.002 0.000 0.942 195 T HN 0.731 nan 8.240 nan 0.000 0.439 196 T N 0.010 114.589 114.554 0.042 0.000 2.809 196 T HA 0.675 5.025 4.350 0.000 0.000 0.284 196 T C -0.042 174.691 174.700 0.056 0.000 0.992 196 T CA -0.899 61.227 62.100 0.043 0.000 0.957 196 T CB 1.152 70.046 68.868 0.044 0.000 0.942 196 T HN 0.569 nan 8.240 nan 0.000 0.439 197 T N 0.257 114.850 114.554 0.064 0.000 2.824 197 T HA 0.647 4.997 4.350 0.000 0.000 0.282 197 T C -0.484 174.256 174.700 0.066 0.000 0.993 197 T CA -0.686 61.475 62.100 0.101 0.000 0.967 197 T CB 1.446 70.413 68.868 0.166 0.000 0.960 197 T HN 0.475 nan 8.240 nan 0.000 0.441 198 S N 3.479 119.199 115.700 0.033 0.000 2.474 198 S HA 0.572 5.042 4.470 0.000 0.000 0.321 198 S C -0.442 174.113 174.600 -0.076 0.000 1.080 198 S CA -0.766 57.425 58.200 -0.016 0.000 1.106 198 S CB 0.192 63.370 63.200 -0.036 0.000 0.984 198 S HN 0.656 nan 8.310 nan 0.000 0.464 199 L N 3.060 124.258 121.223 -0.041 0.000 2.322 199 L HA 0.802 5.142 4.340 0.000 0.000 0.281 199 L C 0.621 177.485 176.870 -0.010 0.000 1.014 199 L CA -0.604 54.202 54.840 -0.056 0.000 0.815 199 L CB 1.699 43.785 42.059 0.045 0.000 1.247 199 L HN 0.689 nan 8.230 nan 0.000 0.421 200 G N 0.483 109.284 108.800 0.001 0.000 2.533 200 G HA2 0.620 4.580 3.960 0.000 0.000 0.304 200 G HA3 0.620 4.580 3.960 0.000 0.000 0.304 200 G C 0.093 175.073 174.900 0.133 0.000 1.263 200 G CA -0.052 45.075 45.100 0.046 0.000 0.964 200 G HN 0.905 nan 8.290 nan 0.000 0.479 201 G N -0.219 108.633 108.800 0.086 0.000 2.622 201 G HA2 -0.304 3.656 3.960 0.000 0.000 0.307 201 G HA3 -0.304 3.656 3.960 0.000 0.000 0.307 201 G C 1.356 176.285 174.900 0.048 0.000 1.226 201 G CA 0.614 45.758 45.100 0.074 0.000 0.997 201 G HN 1.145 nan 8.290 nan 0.000 0.551 202 L N -0.083 121.134 121.223 -0.010 0.000 2.265 202 L HA 0.084 4.424 4.340 0.000 0.000 0.215 202 L C 2.744 179.520 176.870 -0.156 0.000 1.117 202 L CA 1.169 55.931 54.840 -0.129 0.000 0.782 202 L CB -0.389 41.524 42.059 -0.243 0.000 0.914 202 L HN 0.391 nan 8.230 nan 0.000 0.441 203 F N -0.184 119.740 119.950 -0.042 0.000 2.604 203 F HA -0.087 4.440 4.527 0.000 0.000 0.298 203 F C 2.358 178.139 175.800 -0.032 0.000 1.131 203 F CA 0.972 58.944 58.000 -0.046 0.000 1.457 203 F CB -0.141 38.786 39.000 -0.123 0.000 1.095 203 F HN 0.004 nan 8.300 nan 0.000 0.574 204 K N -0.162 120.314 120.400 0.127 0.000 2.344 204 K HA -0.018 4.302 4.320 0.000 0.000 0.229 204 K C 2.392 179.004 176.600 0.020 0.000 1.112 204 K CA 0.942 57.271 56.287 0.069 0.000 0.850 204 K CB -0.321 32.214 32.500 0.058 0.000 1.311 204 K HN 0.097 nan 8.250 nan 0.000 0.448 205 S N 0.707 116.412 115.700 0.008 0.000 2.351 205 S HA -0.106 4.364 4.470 0.000 0.000 0.220 205 S C 1.309 175.889 174.600 -0.033 0.000 1.035 205 S CA 1.094 59.287 58.200 -0.011 0.000 1.031 205 S CB -0.669 62.526 63.200 -0.009 0.000 0.928 205 S HN 0.256 nan 8.310 nan 0.000 0.433 206 S N 0.763 116.433 115.700 -0.050 0.000 2.531 206 S HA 0.215 4.685 4.470 0.000 0.000 0.279 206 S C 0.839 175.383 174.600 -0.094 0.000 1.305 206 S CA -0.441 57.715 58.200 -0.072 0.000 1.058 206 S CB 1.012 64.157 63.200 -0.092 0.000 0.899 206 S HN 0.474 nan 8.310 nan 0.000 0.493 207 Q N 3.666 123.404 119.800 -0.102 0.000 2.224 207 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 207 Q C 1.853 177.739 176.000 -0.190 0.000 0.970 207 Q CA 1.735 57.441 55.803 -0.162 0.000 0.865 207 Q CB -0.234 28.431 28.738 -0.123 0.000 0.922 207 Q HN 0.865 nan 8.270 nan 0.000 0.445 208 N N -0.986 117.645 118.700 -0.115 0.000 2.022 208 N HA -0.138 4.602 4.740 0.000 0.000 0.194 208 N C 1.242 176.708 175.510 -0.074 0.000 1.057 208 N CA 2.398 55.401 53.050 -0.078 0.000 0.849 208 N CB -0.596 37.849 38.487 -0.069 0.000 1.044 208 N HN 0.159 nan 8.380 nan 0.000 0.424 209 T N -0.174 114.299 114.554 -0.135 0.000 3.051 209 T HA -0.032 4.318 4.350 0.000 0.000 0.269 209 T C 1.813 176.484 174.700 -0.048 0.000 1.127 209 T CA 0.644 62.616 62.100 -0.213 0.000 1.107 209 T CB -0.166 68.395 68.868 -0.512 0.000 0.898 209 T HN 0.287 nan 8.240 nan 0.000 0.517 210 R N 0.638 121.132 120.500 -0.009 0.000 2.075 210 R HA -0.031 4.309 4.340 0.000 0.000 0.232 210 R C 1.832 178.282 176.300 0.249 0.000 1.126 210 R CA 1.365 57.527 56.100 0.105 0.000 0.963 210 R CB -0.153 30.095 30.300 -0.086 0.000 0.858 210 R HN 0.571 nan 8.270 nan 0.000 0.435 211 H N -1.043 118.107 119.070 0.133 0.000 2.539 211 H HA 0.097 4.653 4.556 0.000 0.000 0.267 211 H C 1.277 176.681 175.328 0.128 0.000 0.982 211 H CA 0.035 56.152 56.048 0.115 0.000 1.146 211 H CB 0.562 30.363 29.762 0.066 0.000 1.382 211 H HN 0.359 nan 8.280 nan 0.000 0.577 212 E N 0.372 120.734 120.200 0.269 0.000 2.112 212 E HA -0.122 4.228 4.350 0.000 0.000 0.190 212 E C 1.244 178.036 176.600 0.320 0.000 0.979 212 E CA 0.671 57.211 56.400 0.233 0.000 0.814 212 E CB 0.158 29.962 29.700 0.172 0.000 0.762 212 E HN 0.347 nan 8.360 nan 0.000 0.460 213 F N 1.086 121.194 119.950 0.264 0.000 2.104 213 F HA -0.005 4.522 4.527 0.000 0.000 0.288 213 F C 1.880 177.755 175.800 0.124 0.000 1.107 213 F CA 0.877 59.014 58.000 0.228 0.000 1.208 213 F CB -0.393 38.775 39.000 0.279 0.000 1.033 213 F HN -0.143 nan 8.300 nan 0.000 0.478 214 L N 0.535 121.832 121.223 0.123 0.000 2.357 214 L HA -0.252 4.088 4.340 0.000 0.000 0.220 214 L C 2.594 179.391 176.870 -0.121 0.000 1.123 214 L CA 1.572 56.379 54.840 -0.056 0.000 0.782 214 L CB -0.624 41.535 42.059 0.167 0.000 0.910 214 L HN 0.251 nan 8.230 nan 0.000 0.442 215 R N 0.100 120.564 120.500 -0.059 0.000 2.090 215 R HA 0.034 4.374 4.340 0.000 0.000 0.219 215 R C 1.912 178.144 176.300 -0.114 0.000 1.100 215 R CA 0.910 56.972 56.100 -0.063 0.000 0.991 215 R CB -0.064 30.241 30.300 0.008 0.000 0.893 215 R HN 0.245 nan 8.270 nan 0.000 0.443 216 A N 1.182 123.946 122.820 -0.093 0.000 2.291 216 A HA 0.231 4.551 4.320 0.000 0.000 0.220 216 A C 0.008 177.363 177.584 -0.382 0.000 1.262 216 A CA -0.128 51.877 52.037 -0.052 0.000 0.867 216 A CB 0.085 19.171 19.000 0.144 0.000 0.888 216 A HN 0.094 nan 8.150 nan 0.000 0.487 217 V N 0.603 120.211 119.914 -0.512 0.000 2.539 217 V HA 0.466 4.586 4.120 0.000 0.000 0.292 217 V C 0.644 176.438 176.094 -0.501 0.000 1.045 217 V CA -0.797 61.168 62.300 -0.559 0.000 0.945 217 V CB 1.090 32.549 31.823 -0.607 0.000 0.993 217 V HN 0.642 nan 8.190 nan 0.000 0.464 218 R N 3.473 123.740 120.500 -0.388 0.000 2.388 218 R HA -0.120 4.220 4.340 0.000 0.000 0.344 218 R C -1.263 174.863 176.300 -0.290 0.000 1.043 218 R CA 0.200 56.150 56.100 -0.249 0.000 0.776 218 R CB -1.133 29.070 30.300 -0.162 0.000 2.324 218 R HN 0.903 nan 8.270 nan 0.000 0.479 219 H N 2.144 121.204 119.070 -0.017 0.000 2.622 219 H HA 0.390 4.946 4.556 -0.000 0.000 0.363 219 H C -0.334 175.016 175.328 0.037 0.000 1.151 219 H CA -0.444 55.613 56.048 0.014 0.000 1.184 219 H CB 1.598 31.360 29.762 -0.001 0.000 1.643 219 H HN 0.330 nan 8.280 nan 0.000 0.531 220 H N 3.440 122.591 119.070 0.135 0.000 2.638 220 H HA 0.175 4.731 4.556 -0.000 0.000 0.317 220 H C -0.281 175.074 175.328 0.045 0.000 1.006 220 H CA -0.381 55.707 56.048 0.066 0.000 1.222 220 H CB 0.133 29.922 29.762 0.044 0.000 1.419 220 H HN 0.752 nan 8.280 nan 0.000 0.489 221 N N 0.000 118.718 118.700 0.029 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.077 53.050 0.045 0.000 0.885 221 N CB 0.000 38.562 38.487 0.124 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667