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 3e4f_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIVASTQLPN TIKTITNDLR KLGLKKGXTV IVHSSLSSIG WISGGAVAVV DATA SEQUENCE EALXEVITEE GTIIXPTQSS DLSDPKHWSR PPVPEEWWQI IRDNVPAFEP DATA SEQUENCE HITPTRAXGK VVECFRTYPN VVRSNHPLGS FAAWGRHAEE ITVNQSLSXS DATA SEQUENCE LGEESPLRKI YDLDGYILLI GVGYDSNTSV HLSEVRSGAC ELIKVGAPII DATA SEQUENCE ENGERVWKEF VDXDYDSDKF VEIGVEFEQK GTVTXGKIGN AKCRLXKQRD DATA SEQUENCE IVDFGTEWFR KK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.332 176.300 0.054 0.000 2.045 3 D CA 0.000 54.020 54.000 0.033 0.000 0.868 3 D CB 0.000 40.822 40.800 0.037 0.000 0.688 4 I N 1.331 121.953 120.570 0.087 0.000 2.394 4 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 4 I C 2.268 178.474 176.117 0.149 0.000 1.136 4 I CA 0.739 62.115 61.300 0.127 0.000 1.425 4 I CB 0.141 38.243 38.000 0.170 0.000 1.079 4 I HN 0.062 nan 8.210 nan 0.000 0.425 5 V N 0.886 120.864 119.914 0.106 0.000 2.307 5 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 5 V C 2.671 178.759 176.094 -0.010 0.000 1.045 5 V CA 2.022 64.319 62.300 -0.004 0.000 1.024 5 V CB -0.929 30.822 31.823 -0.119 0.000 0.651 5 V HN 0.496 nan 8.190 nan 0.000 0.449 6 A N 0.483 123.303 122.820 0.000 0.000 1.972 6 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 6 A C 2.289 179.878 177.584 0.009 0.000 1.169 6 A CA 2.052 54.086 52.037 -0.005 0.000 0.635 6 A CB -0.492 18.507 19.000 -0.001 0.000 0.810 6 A HN 0.698 nan 8.150 nan 0.000 0.446 7 S N -1.753 113.964 115.700 0.028 0.000 2.577 7 S HA 0.203 4.672 4.470 -0.000 0.000 0.219 7 S C 0.273 174.898 174.600 0.042 0.000 0.962 7 S CA 0.153 58.372 58.200 0.032 0.000 0.921 7 S CB -0.154 63.067 63.200 0.035 0.000 0.789 7 S HN 0.243 nan 8.310 nan 0.000 0.497 8 T N 1.943 116.528 114.554 0.051 0.000 2.792 8 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 8 T C 0.518 175.240 174.700 0.037 0.000 0.990 8 T CA -0.581 61.560 62.100 0.067 0.000 0.960 8 T CB 2.128 71.081 68.868 0.141 0.000 0.939 8 T HN 0.277 nan 8.240 nan 0.000 0.439 9 Q N 2.916 122.737 119.800 0.035 0.000 1.969 9 Q HA 0.179 4.518 4.340 -0.000 0.000 0.198 9 Q C -0.119 175.891 176.000 0.017 0.000 0.978 9 Q CA 1.042 56.855 55.803 0.018 0.000 0.830 9 Q CB 0.213 28.962 28.738 0.018 0.000 0.896 9 Q HN 0.566 nan 8.270 nan 0.000 0.431 10 L N 0.780 122.026 121.223 0.038 0.000 2.333 10 L HA 0.511 4.850 4.340 -0.000 0.000 0.263 10 L C -2.315 174.620 176.870 0.109 0.000 1.014 10 L CA -2.585 52.284 54.840 0.049 0.000 0.820 10 L CB 1.856 43.938 42.059 0.038 0.000 1.352 10 L HN 0.143 nan 8.230 nan 0.000 0.421 11 P HA 0.096 nan 4.420 nan 0.000 0.271 11 P C -1.217 176.188 177.300 0.176 0.000 1.216 11 P CA -0.338 62.946 63.100 0.305 0.000 0.776 11 P CB 0.290 32.251 31.700 0.434 0.000 0.881 12 N N 1.196 119.982 118.700 0.144 0.000 2.520 12 N HA 0.213 4.953 4.740 -0.000 0.000 0.273 12 N C 0.343 175.857 175.510 0.008 0.000 1.155 12 N CA 0.324 53.399 53.050 0.043 0.000 0.967 12 N CB 0.716 39.203 38.487 -0.001 0.000 1.092 12 N HN 0.504 nan 8.380 nan 0.000 0.457 13 T N -2.248 112.306 114.554 0.001 0.000 2.888 13 T HA 0.451 4.800 4.350 -0.000 0.000 0.288 13 T C 1.653 176.336 174.700 -0.029 0.000 1.063 13 T CA -0.802 61.291 62.100 -0.013 0.000 1.010 13 T CB 0.754 69.631 68.868 0.015 0.000 1.214 13 T HN 0.263 nan 8.240 nan 0.000 0.533 14 I N 0.597 121.148 120.570 -0.031 0.000 2.151 14 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 14 I C 2.813 178.914 176.117 -0.026 0.000 1.080 14 I CA 1.767 63.047 61.300 -0.034 0.000 1.339 14 I CB -0.345 37.639 38.000 -0.027 0.000 1.039 14 I HN 0.787 nan 8.210 nan 0.000 0.409 15 K N 0.681 121.073 120.400 -0.013 0.000 2.026 15 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 15 K C 2.199 178.793 176.600 -0.010 0.000 1.048 15 K CA 2.286 58.569 56.287 -0.008 0.000 0.929 15 K CB -0.182 32.319 32.500 0.001 0.000 0.713 15 K HN 0.473 nan 8.250 nan 0.000 0.439 16 T N -0.811 113.739 114.554 -0.007 0.000 2.821 16 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 16 T C 2.007 176.697 174.700 -0.017 0.000 1.046 16 T CA 1.219 63.315 62.100 -0.006 0.000 1.139 16 T CB -0.392 68.479 68.868 0.005 0.000 0.871 16 T HN 0.213 nan 8.240 nan 0.000 0.454 17 I N 1.566 122.119 120.570 -0.027 0.000 2.179 17 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 17 I C 2.966 179.058 176.117 -0.042 0.000 1.088 17 I CA 1.442 62.718 61.300 -0.040 0.000 1.357 17 I CB -0.843 37.123 38.000 -0.056 0.000 1.051 17 I HN 0.268 nan 8.210 nan 0.000 0.409 18 T N 0.479 115.010 114.554 -0.039 0.000 2.720 18 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 18 T C 1.815 176.496 174.700 -0.031 0.000 1.037 18 T CA 1.780 63.858 62.100 -0.037 0.000 1.144 18 T CB -0.481 68.369 68.868 -0.029 0.000 0.864 18 T HN 0.436 nan 8.240 nan 0.000 0.444 19 N N 0.651 119.337 118.700 -0.024 0.000 2.142 19 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 19 N C 1.215 176.712 175.510 -0.023 0.000 1.023 19 N CA 1.306 54.344 53.050 -0.019 0.000 0.852 19 N CB -0.061 38.419 38.487 -0.013 0.000 0.998 19 N HN 0.252 nan 8.380 nan 0.000 0.424 20 D N 1.051 121.437 120.400 -0.024 0.000 2.144 20 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 20 D C 2.179 178.459 176.300 -0.033 0.000 0.978 20 D CA 0.495 54.480 54.000 -0.026 0.000 0.833 20 D CB -0.238 40.547 40.800 -0.025 0.000 0.961 20 D HN 0.326 nan 8.370 nan 0.000 0.470 21 L N 0.377 121.576 121.223 -0.041 0.000 2.017 21 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 21 L C 2.615 179.455 176.870 -0.051 0.000 1.073 21 L CA 1.129 55.938 54.840 -0.051 0.000 0.745 21 L CB -0.230 41.793 42.059 -0.060 0.000 0.894 21 L HN -0.063 nan 8.230 nan 0.000 0.432 22 R N -0.001 120.473 120.500 -0.043 0.000 2.081 22 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 22 R C 2.339 178.616 176.300 -0.038 0.000 1.131 22 R CA 1.121 57.196 56.100 -0.042 0.000 0.960 22 R CB -0.239 30.041 30.300 -0.032 0.000 0.856 22 R HN 0.321 nan 8.270 nan 0.000 0.436 23 K N 0.456 120.837 120.400 -0.031 0.000 2.063 23 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 23 K C 2.014 178.597 176.600 -0.028 0.000 1.048 23 K CA 1.094 57.366 56.287 -0.026 0.000 0.928 23 K CB -0.219 32.269 32.500 -0.020 0.000 0.713 23 K HN 0.030 nan 8.250 nan 0.000 0.442 24 L N -0.395 120.809 121.223 -0.033 0.000 2.141 24 L HA -0.081 4.258 4.340 -0.000 0.000 0.209 24 L C 1.296 178.142 176.870 -0.041 0.000 1.094 24 L CA 2.178 56.999 54.840 -0.032 0.000 0.763 24 L CB -0.115 41.923 42.059 -0.034 0.000 0.908 24 L HN 0.509 nan 8.230 nan 0.000 0.437 25 G N -2.436 106.328 108.800 -0.059 0.000 2.234 25 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.153 25 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.153 25 G C -0.058 174.758 174.900 -0.141 0.000 1.013 25 G CA -0.098 44.952 45.100 -0.084 0.000 0.712 25 G HN 0.142 nan 8.290 nan 0.000 0.491 26 L N 1.569 122.716 121.223 -0.127 0.000 2.456 26 L HA 0.604 4.944 4.340 -0.000 0.000 0.272 26 L C 0.800 177.599 176.870 -0.119 0.000 1.189 26 L CA 0.797 55.547 54.840 -0.150 0.000 0.846 26 L CB 0.898 42.891 42.059 -0.110 0.000 1.111 26 L HN 0.514 nan 8.230 nan 0.000 0.475 27 K N 1.358 121.683 120.400 -0.125 0.000 2.548 27 K HA 0.391 4.711 4.320 -0.000 0.000 0.282 27 K C -1.200 175.371 176.600 -0.049 0.000 1.006 27 K CA -1.208 55.032 56.287 -0.080 0.000 0.892 27 K CB 1.096 33.545 32.500 -0.084 0.000 1.499 27 K HN 0.220 nan 8.250 nan 0.000 0.433 28 K N 0.853 121.239 120.400 -0.024 0.000 2.472 28 K HA 0.255 4.575 4.320 -0.000 0.000 0.280 28 K C 0.150 176.751 176.600 0.001 0.000 1.028 28 K CA 1.557 57.845 56.287 0.001 0.000 1.045 28 K CB -0.499 32.004 32.500 0.005 0.000 0.902 28 K HN 0.867 nan 8.250 nan 0.000 0.478 32 V N 5.058 125.034 119.914 0.103 0.000 2.733 32 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 32 V C -0.872 175.231 176.094 0.016 0.000 1.084 32 V CA -0.868 61.478 62.300 0.078 0.000 0.905 32 V CB 1.690 33.532 31.823 0.032 0.000 1.010 32 V HN 0.914 nan 8.190 nan 0.000 0.424 33 I N 7.048 127.621 120.570 0.005 0.000 2.331 33 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 33 I C -0.904 175.084 176.117 -0.215 0.000 0.998 33 I CA -0.283 60.968 61.300 -0.082 0.000 1.267 33 I CB 1.427 39.429 38.000 0.003 0.000 1.386 33 I HN 0.473 nan 8.210 nan 0.000 0.476 34 V N 7.247 126.927 119.914 -0.391 0.000 2.495 34 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 34 V C -0.537 175.197 176.094 -0.601 0.000 1.031 34 V CA -0.647 61.415 62.300 -0.396 0.000 0.871 34 V CB 1.550 33.188 31.823 -0.308 0.000 0.988 34 V HN 0.618 nan 8.190 nan 0.000 0.432 35 H N 2.641 121.669 119.070 -0.069 0.000 2.589 35 H HA 0.733 5.289 4.556 -0.000 0.000 0.351 35 H C -0.477 174.810 175.328 -0.069 0.000 1.074 35 H CA -0.473 55.539 56.048 -0.059 0.000 1.203 35 H CB 2.297 32.031 29.762 -0.047 0.000 1.558 35 H HN 0.742 nan 8.280 nan 0.000 0.522 36 S N 1.342 117.061 115.700 0.033 0.000 2.541 36 S HA 0.373 4.843 4.470 -0.000 0.000 0.271 36 S C -0.630 173.966 174.600 -0.006 0.000 1.133 36 S CA -0.974 57.218 58.200 -0.012 0.000 0.876 36 S CB 2.343 65.508 63.200 -0.058 0.000 1.105 36 S HN 0.483 nan 8.310 nan 0.000 0.470 37 S N 2.258 117.950 115.700 -0.013 0.000 2.498 37 S HA 0.403 4.873 4.470 -0.000 0.000 0.324 37 S C 0.695 175.280 174.600 -0.024 0.000 1.071 37 S CA -0.859 57.333 58.200 -0.013 0.000 1.113 37 S CB 0.632 63.828 63.200 -0.007 0.000 0.976 37 S HN 0.802 nan 8.310 nan 0.000 0.462 38 L N 5.946 127.152 121.223 -0.029 0.000 2.012 38 L HA -0.054 4.285 4.340 -0.000 0.000 0.210 38 L C 2.616 179.462 176.870 -0.039 0.000 1.073 38 L CA 2.822 57.636 54.840 -0.043 0.000 0.748 38 L CB -1.148 40.882 42.059 -0.047 0.000 0.891 38 L HN 0.898 nan 8.230 nan 0.000 0.431 39 S N -1.522 114.165 115.700 -0.022 0.000 2.419 39 S HA -0.177 4.292 4.470 -0.000 0.000 0.233 39 S C 2.058 176.657 174.600 -0.001 0.000 1.016 39 S CA 1.081 59.276 58.200 -0.008 0.000 0.974 39 S CB -1.176 62.027 63.200 0.005 0.000 0.786 39 S HN 0.668 nan 8.310 nan 0.000 0.492 40 S N 2.045 117.741 115.700 -0.006 0.000 2.419 40 S HA 0.047 4.517 4.470 -0.000 0.000 0.233 40 S C 1.728 176.327 174.600 -0.002 0.000 1.016 40 S CA 0.863 59.062 58.200 -0.002 0.000 0.974 40 S CB -0.883 62.314 63.200 -0.006 0.000 0.786 40 S HN 0.583 nan 8.310 nan 0.000 0.492 41 I N 1.736 122.298 120.570 -0.013 0.000 2.546 41 I HA 0.161 4.331 4.170 -0.000 0.000 0.255 41 I C 1.706 177.827 176.117 0.007 0.000 1.163 41 I CA 0.784 62.075 61.300 -0.014 0.000 1.457 41 I CB -0.902 37.075 38.000 -0.039 0.000 1.092 41 I HN 0.672 nan 8.210 nan 0.000 0.434 42 G N -0.206 108.606 108.800 0.019 0.000 2.526 42 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.250 42 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.250 42 G C -1.127 173.821 174.900 0.079 0.000 1.289 42 G CA -0.488 44.653 45.100 0.068 0.000 0.947 42 G HN 0.199 nan 8.290 nan 0.000 0.517 43 W N 0.772 122.070 121.300 -0.004 0.000 2.303 43 W HA 0.644 5.304 4.660 -0.001 0.000 0.318 43 W C 0.406 176.923 176.519 -0.004 0.000 1.362 43 W CA -0.037 57.306 57.345 -0.003 0.000 1.234 43 W CB 0.182 29.641 29.460 -0.002 0.000 1.248 43 W HN 0.452 nan 8.180 nan 0.000 0.546 44 I N 5.817 125.894 120.570 -0.821 0.000 2.436 44 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 44 I C 0.181 175.654 176.117 -1.073 0.000 1.010 44 I CA -0.989 59.925 61.300 -0.643 0.000 1.098 44 I CB 1.766 39.531 38.000 -0.393 0.000 1.266 44 I HN 0.231 nan 8.210 nan 0.000 0.434 45 S N 4.638 119.974 115.700 -0.606 0.000 2.414 45 S HA 0.442 4.912 4.470 -0.000 0.000 0.290 45 S C 0.963 175.415 174.600 -0.246 0.000 1.160 45 S CA 0.751 58.721 58.200 -0.384 0.000 1.069 45 S CB -0.275 62.949 63.200 0.040 0.000 1.012 45 S HN 1.088 nan 8.310 nan 0.000 0.510 46 G N 3.480 112.125 108.800 -0.258 0.000 2.184 46 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.206 46 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.206 46 G C 1.213 176.012 174.900 -0.169 0.000 0.995 46 G CA 0.303 45.313 45.100 -0.151 0.000 0.651 46 G HN 1.823 nan 8.290 nan 0.000 0.511 47 G N 0.601 109.236 108.800 -0.276 0.000 2.672 47 G HA2 0.026 3.985 3.960 -0.000 0.000 0.324 47 G HA3 0.026 3.985 3.960 -0.000 0.000 0.324 47 G C 1.728 176.544 174.900 -0.140 0.000 1.286 47 G CA 2.714 47.678 45.100 -0.228 0.000 1.004 47 G HN 1.951 nan 8.290 nan 0.000 0.548 48 A N -1.319 121.448 122.820 -0.089 0.000 1.972 48 A HA 0.209 4.528 4.320 -0.000 0.000 0.219 48 A C 2.753 180.318 177.584 -0.032 0.000 1.169 48 A CA 3.052 55.056 52.037 -0.054 0.000 0.635 48 A CB -0.542 18.447 19.000 -0.018 0.000 0.810 48 A HN 1.341 nan 8.150 nan 0.000 0.446 49 V N -0.156 119.751 119.914 -0.011 0.000 2.343 49 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 49 V C 3.052 179.141 176.094 -0.009 0.000 1.051 49 V CA 1.905 64.227 62.300 0.037 0.000 1.036 49 V CB -1.228 30.619 31.823 0.039 0.000 0.654 49 V HN 0.620 nan 8.190 nan 0.000 0.451 50 A N -0.160 122.627 122.820 -0.055 0.000 1.908 50 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 50 A C 2.399 179.930 177.584 -0.088 0.000 1.181 50 A CA 2.191 54.185 52.037 -0.072 0.000 0.627 50 A CB -0.717 18.221 19.000 -0.103 0.000 0.818 50 A HN 0.343 nan 8.150 nan 0.000 0.445 51 V N -0.370 119.483 119.914 -0.101 0.000 2.295 51 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 51 V C 2.583 178.581 176.094 -0.159 0.000 1.049 51 V CA 2.024 64.252 62.300 -0.120 0.000 1.024 51 V CB -0.867 30.885 31.823 -0.118 0.000 0.648 51 V HN 0.379 nan 8.190 nan 0.000 0.447 52 V N -0.234 119.580 119.914 -0.167 0.000 2.295 52 V HA -0.218 3.901 4.120 -0.000 0.000 0.246 52 V C 2.606 178.511 176.094 -0.313 0.000 1.049 52 V CA 1.920 64.053 62.300 -0.278 0.000 1.024 52 V CB -0.674 30.963 31.823 -0.310 0.000 0.648 52 V HN 0.551 nan 8.190 nan 0.000 0.447 53 E N 0.364 120.450 120.200 -0.192 0.000 2.077 53 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 53 E C 2.374 178.892 176.600 -0.137 0.000 0.989 53 E CA 1.539 57.853 56.400 -0.142 0.000 0.800 53 E CB -0.494 29.183 29.700 -0.038 0.000 0.746 53 E HN 0.582 nan 8.360 nan 0.000 0.452 54 A N 1.466 124.214 122.820 -0.121 0.000 1.902 54 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 54 A C 1.735 179.248 177.584 -0.118 0.000 1.181 54 A CA 0.671 52.648 52.037 -0.099 0.000 0.623 54 A CB -0.633 18.315 19.000 -0.087 0.000 0.818 54 A HN 0.107 nan 8.150 nan 0.000 0.443 58 V N 1.911 121.822 119.914 -0.006 0.000 2.346 58 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 58 V C 2.198 178.305 176.094 0.021 0.000 1.037 58 V CA 1.600 63.897 62.300 -0.005 0.000 1.029 58 V CB -0.357 31.446 31.823 -0.034 0.000 0.663 58 V HN 0.333 nan 8.190 nan 0.000 0.454 59 I N 0.303 120.902 120.570 0.049 0.000 2.333 59 I HA -0.029 4.141 4.170 -0.000 0.000 0.246 59 I C 1.339 177.544 176.117 0.148 0.000 1.106 59 I CA 1.773 63.129 61.300 0.093 0.000 1.411 59 I CB -1.287 36.792 38.000 0.131 0.000 1.082 59 I HN 0.757 nan 8.210 nan 0.000 0.420 60 T N -0.963 113.741 114.554 0.250 0.000 0.541 60 T HA -0.244 4.106 4.350 -0.000 0.000 0.774 60 T C 0.797 175.609 174.700 0.188 0.000 0.992 60 T CA 0.704 62.973 62.100 0.281 0.000 4.077 60 T CB -0.862 68.075 68.868 0.114 0.000 2.303 60 T HN 0.456 nan 8.240 nan 0.000 0.398 61 E N 0.664 120.839 120.200 -0.043 0.000 2.338 61 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 61 E C 1.765 178.197 176.600 -0.280 0.000 1.007 61 E CA 1.140 57.275 56.400 -0.441 0.000 0.849 61 E CB -0.071 29.415 29.700 -0.356 0.000 0.774 61 E HN 0.591 nan 8.360 nan 0.000 0.506 62 E N 0.152 120.276 120.200 -0.126 0.000 2.435 62 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 62 E C 0.958 177.515 176.600 -0.071 0.000 1.029 62 E CA 0.231 56.570 56.400 -0.102 0.000 0.865 62 E CB 0.155 29.823 29.700 -0.053 0.000 0.833 62 E HN 0.149 nan 8.360 nan 0.000 0.510 63 G N -0.059 108.725 108.800 -0.028 0.000 2.753 63 G HA2 0.496 4.456 3.960 -0.000 0.000 0.285 63 G HA3 0.496 4.456 3.960 -0.000 0.000 0.285 63 G C -0.673 174.251 174.900 0.040 0.000 1.344 63 G CA -0.308 44.813 45.100 0.035 0.000 1.050 63 G HN -0.034 nan 8.290 nan 0.000 0.532 64 T N 0.178 114.807 114.554 0.125 0.000 2.921 64 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 64 T C -0.583 174.244 174.700 0.212 0.000 1.013 64 T CA -0.109 62.094 62.100 0.172 0.000 0.990 64 T CB 1.422 70.390 68.868 0.166 0.000 1.023 64 T HN 0.362 nan 8.240 nan 0.000 0.447 65 I N 3.641 124.399 120.570 0.314 0.000 2.404 65 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 65 I C -0.648 175.598 176.117 0.214 0.000 0.992 65 I CA -0.801 60.601 61.300 0.171 0.000 1.149 65 I CB 1.275 39.312 38.000 0.063 0.000 1.315 65 I HN 0.475 nan 8.210 nan 0.000 0.446 69 T N -3.015 111.441 114.554 -0.163 0.000 3.584 69 T HA 0.314 4.664 4.350 -0.000 0.000 0.259 69 T C 0.124 174.805 174.700 -0.031 0.000 1.009 69 T CA -0.451 61.638 62.100 -0.017 0.000 1.103 69 T CB 0.188 69.108 68.868 0.086 0.000 1.099 69 T HN 0.329 nan 8.240 nan 0.000 0.539 70 Q N 2.073 121.810 119.800 -0.105 0.000 2.364 70 Q HA 0.421 4.761 4.340 -0.000 0.000 0.267 70 Q C 0.334 176.339 176.000 0.008 0.000 0.999 70 Q CA 0.221 55.970 55.803 -0.090 0.000 0.886 70 Q CB 0.717 29.374 28.738 -0.135 0.000 1.243 70 Q HN 0.661 nan 8.270 nan 0.000 0.415 71 S N -0.952 114.775 115.700 0.044 0.000 2.300 71 S HA 0.147 4.617 4.470 -0.000 0.000 0.172 71 S C 0.449 175.111 174.600 0.103 0.000 1.484 71 S CA -0.190 58.072 58.200 0.103 0.000 1.265 71 S CB 0.317 63.644 63.200 0.211 0.000 1.313 71 S HN 0.572 nan 8.310 nan 0.000 0.387 72 S N 0.793 116.529 115.700 0.059 0.000 2.507 72 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 72 S C 0.958 175.623 174.600 0.108 0.000 0.988 72 S CA 1.018 59.260 58.200 0.071 0.000 0.944 72 S CB -0.657 62.549 63.200 0.010 0.000 0.762 72 S HN 0.677 nan 8.310 nan 0.000 0.526 73 D N 1.285 121.735 120.400 0.083 0.000 2.371 73 D HA 0.039 4.678 4.640 -0.000 0.000 0.221 73 D C 1.078 177.562 176.300 0.307 0.000 0.986 73 D CA 0.205 54.258 54.000 0.088 0.000 0.899 73 D CB -0.409 40.414 40.800 0.038 0.000 0.902 73 D HN 0.378 nan 8.370 nan 0.000 0.530 74 L N 0.494 121.900 121.223 0.305 0.000 2.592 74 L HA 0.166 4.505 4.340 -0.000 0.000 0.227 74 L C 0.796 177.924 176.870 0.431 0.000 1.127 74 L CA -0.000 55.053 54.840 0.355 0.000 0.884 74 L CB -0.366 41.849 42.059 0.260 0.000 1.065 74 L HN -0.020 nan 8.230 nan 0.000 0.457 75 S N -2.304 113.704 115.700 0.514 0.000 2.645 75 S HA 0.174 4.643 4.470 -0.000 0.000 0.266 75 S C 0.094 175.003 174.600 0.515 0.000 1.258 75 S CA -0.845 57.652 58.200 0.495 0.000 0.990 75 S CB 1.016 64.500 63.200 0.474 0.000 0.967 75 S HN 0.135 nan 8.310 nan 0.000 0.556 76 D N 1.762 122.363 120.400 0.335 0.000 2.358 76 D HA 0.187 4.826 4.640 -0.000 0.000 0.258 76 D C -1.336 174.524 176.300 -0.733 0.000 1.223 76 D CA -1.955 52.069 54.000 0.040 0.000 0.886 76 D CB 1.203 42.101 40.800 0.164 0.000 1.120 76 D HN 0.283 nan 8.370 nan 0.000 0.482 77 P HA -0.095 nan 4.420 nan 0.000 0.239 77 P C 0.951 177.210 177.300 -1.734 0.000 1.184 77 P CA 0.765 62.382 63.100 -2.472 0.000 0.760 77 P CB 0.027 30.586 31.700 -1.902 0.000 0.884 78 K N -0.030 119.436 120.400 -1.556 0.000 2.147 78 K HA -0.161 4.158 4.320 -0.000 0.000 0.205 78 K C 1.844 177.859 176.600 -0.975 0.000 1.049 78 K CA 1.288 56.539 56.287 -1.727 0.000 0.936 78 K CB -1.813 29.957 32.500 -1.216 0.000 0.722 78 K HN 0.409 nan 8.250 nan 0.000 0.446 79 H N -2.012 116.784 119.070 -0.457 0.000 2.539 79 H HA 0.054 4.610 4.556 -0.000 0.000 0.267 79 H C -0.406 174.974 175.328 0.087 0.000 0.982 79 H CA -0.429 55.540 56.048 -0.130 0.000 1.146 79 H CB 0.023 29.759 29.762 -0.042 0.000 1.382 79 H HN 0.469 nan 8.280 nan 0.000 0.577 80 W N 2.411 123.649 121.300 -0.104 0.000 2.253 80 W HA 0.139 4.799 4.660 -0.001 0.000 0.322 80 W C 1.121 177.632 176.519 -0.014 0.000 1.342 80 W CA -0.367 56.953 57.345 -0.041 0.000 1.218 80 W CB 0.563 29.995 29.460 -0.046 0.000 1.205 80 W HN 0.028 nan 8.180 nan 0.000 0.551 81 S N 0.253 116.076 115.700 0.205 0.000 2.817 81 S HA 0.297 4.767 4.470 -0.000 0.000 0.262 81 S C 0.704 175.342 174.600 0.064 0.000 1.051 81 S CA -0.249 58.022 58.200 0.118 0.000 1.185 81 S CB 0.248 63.501 63.200 0.089 0.000 1.152 81 S HN 0.435 nan 8.310 nan 0.000 0.653 82 R N 2.210 122.727 120.500 0.028 0.000 2.681 82 R HA 0.726 5.066 4.340 -0.000 0.000 0.277 82 R C -2.613 173.657 176.300 -0.050 0.000 1.563 82 R CA -0.999 55.090 56.100 -0.018 0.000 1.673 82 R CB -1.243 29.034 30.300 -0.039 0.000 1.258 82 R HN 0.583 nan 8.270 nan 0.000 0.650 83 P HA 0.675 nan 4.420 nan 0.000 0.304 83 P C -3.044 174.317 177.300 0.102 0.000 1.310 83 P CA -1.887 61.234 63.100 0.034 0.000 0.796 83 P CB 1.125 32.838 31.700 0.022 0.000 1.297 84 P HA 0.195 nan 4.420 nan 0.000 0.276 84 P C -0.630 176.754 177.300 0.141 0.000 1.261 84 P CA -0.286 62.934 63.100 0.200 0.000 0.800 84 P CB 0.562 32.366 31.700 0.173 0.000 1.066 85 V N -3.882 116.163 119.914 0.220 0.000 2.864 85 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 85 V C -2.766 173.223 176.094 -0.174 0.000 1.073 85 V CA -3.194 59.060 62.300 -0.078 0.000 0.956 85 V CB 0.911 32.813 31.823 0.131 0.000 1.023 85 V HN 0.293 nan 8.190 nan 0.000 0.435 86 P HA 0.083 nan 4.420 nan 0.000 0.264 86 P C 0.754 177.706 177.300 -0.581 0.000 1.183 86 P CA 0.336 63.082 63.100 -0.590 0.000 0.763 86 P CB 0.513 31.782 31.700 -0.718 0.000 0.807 87 E N 2.350 122.068 120.200 -0.803 0.000 2.171 87 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 87 E C 1.525 177.641 176.600 -0.806 0.000 0.997 87 E CA 1.274 56.760 56.400 -1.523 0.000 0.810 87 E CB -0.010 28.954 29.700 -1.226 0.000 0.738 87 E HN 0.547 nan 8.360 nan 0.000 0.467 88 E N -0.669 119.330 120.200 -0.335 0.000 2.204 88 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 88 E C 1.305 177.973 176.600 0.112 0.000 0.990 88 E CA 1.222 57.579 56.400 -0.072 0.000 0.821 88 E CB -0.086 29.636 29.700 0.037 0.000 0.750 88 E HN 0.411 nan 8.360 nan 0.000 0.477 89 W N -0.291 120.926 121.300 -0.139 0.000 2.402 89 W HA -0.094 4.565 4.660 -0.002 0.000 0.286 89 W C 1.623 178.176 176.519 0.058 0.000 1.221 89 W CA 0.140 57.485 57.345 -0.000 0.000 1.257 89 W CB -0.933 28.584 29.460 0.096 0.000 1.120 89 W HN 0.299 nan 8.180 nan 0.000 0.551 90 W N 0.206 121.535 121.300 0.048 0.000 2.338 90 W HA -0.204 4.457 4.660 0.001 0.000 0.304 90 W C 2.354 178.733 176.519 -0.233 0.000 1.212 90 W CA 1.450 58.702 57.345 -0.155 0.000 1.264 90 W CB -1.740 27.599 29.460 -0.201 0.000 1.142 90 W HN 0.012 nan 8.180 nan 0.000 0.512 91 Q N 0.078 119.909 119.800 0.052 0.000 2.245 91 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 91 Q C 1.988 177.918 176.000 -0.117 0.000 0.955 91 Q CA 1.268 57.019 55.803 -0.088 0.000 0.870 91 Q CB -0.570 28.131 28.738 -0.061 0.000 0.945 91 Q HN 0.329 nan 8.270 nan 0.000 0.461 92 I N -0.433 120.103 120.570 -0.057 0.000 2.252 92 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 92 I C 1.866 177.930 176.117 -0.089 0.000 1.102 92 I CA 0.858 62.113 61.300 -0.075 0.000 1.385 92 I CB -0.176 37.770 38.000 -0.090 0.000 1.064 92 I HN 0.210 nan 8.210 nan 0.000 0.414 93 I N 0.364 120.887 120.570 -0.079 0.000 2.142 93 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 93 I C 2.678 178.659 176.117 -0.227 0.000 1.078 93 I CA 1.426 62.672 61.300 -0.090 0.000 1.343 93 I CB -0.400 37.557 38.000 -0.072 0.000 1.046 93 I HN 0.121 nan 8.210 nan 0.000 0.405 94 R N 0.421 120.626 120.500 -0.492 0.000 2.127 94 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 94 R C 1.497 177.559 176.300 -0.398 0.000 1.134 94 R CA 1.387 56.910 56.100 -0.961 0.000 0.975 94 R CB -0.300 29.238 30.300 -1.271 0.000 0.865 94 R HN 0.386 nan 8.270 nan 0.000 0.447 95 D N -0.798 119.471 120.400 -0.219 0.000 2.305 95 D HA 0.008 4.648 4.640 -0.000 0.000 0.206 95 D C 1.080 177.371 176.300 -0.015 0.000 0.974 95 D CA 0.770 54.719 54.000 -0.084 0.000 0.871 95 D CB 0.168 40.922 40.800 -0.076 0.000 0.947 95 D HN 0.199 nan 8.370 nan 0.000 0.516 96 N N -0.487 118.205 118.700 -0.014 0.000 2.297 96 N HA 0.005 4.745 4.740 -0.000 0.000 0.208 96 N C 0.239 175.790 175.510 0.069 0.000 1.176 96 N CA -0.034 53.029 53.050 0.022 0.000 0.882 96 N CB 1.881 40.363 38.487 -0.009 0.000 1.134 96 N HN -0.050 nan 8.380 nan 0.000 0.489 97 V N 4.724 124.702 119.914 0.107 0.000 2.599 97 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 97 V C -2.199 174.005 176.094 0.183 0.000 1.034 97 V CA -0.978 61.425 62.300 0.172 0.000 1.115 97 V CB 0.739 32.718 31.823 0.260 0.000 0.934 97 V HN 0.041 nan 8.190 nan 0.000 0.485 98 P HA 0.285 nan 4.420 nan 0.000 0.275 98 P C -0.612 176.781 177.300 0.156 0.000 1.228 98 P CA -0.168 63.009 63.100 0.128 0.000 0.786 98 P CB 0.650 32.404 31.700 0.090 0.000 0.927 99 A N 3.274 126.176 122.820 0.137 0.000 2.483 99 A HA 0.127 4.446 4.320 -0.000 0.000 0.238 99 A C -0.015 177.661 177.584 0.154 0.000 1.070 99 A CA -0.200 51.925 52.037 0.148 0.000 0.770 99 A CB -0.685 18.380 19.000 0.110 0.000 1.008 99 A HN 0.557 nan 8.150 nan 0.000 0.497 100 F N 1.331 121.300 119.950 0.031 0.000 2.578 100 F HA 0.234 4.761 4.527 -0.001 0.000 0.376 100 F C 0.506 176.310 175.800 0.007 0.000 1.085 100 F CA 0.925 58.935 58.000 0.016 0.000 1.260 100 F CB 0.383 39.377 39.000 -0.010 0.000 1.095 100 F HN 0.626 nan 8.300 nan 0.000 0.573 101 E N 8.134 127.959 120.200 -0.626 0.000 2.260 101 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 101 E C -2.069 174.011 176.600 -0.867 0.000 0.887 101 E CA -1.847 54.231 56.400 -0.537 0.000 0.777 101 E CB 1.846 31.423 29.700 -0.205 0.000 1.205 101 E HN 0.355 nan 8.360 nan 0.000 0.414 102 P HA -0.176 nan 4.420 nan 0.000 0.220 102 P C 0.825 177.857 177.300 -0.447 0.000 1.148 102 P CA 1.218 63.928 63.100 -0.649 0.000 0.803 102 P CB 0.326 31.840 31.700 -0.310 0.000 0.782 103 H N -1.116 117.834 119.070 -0.200 0.000 2.470 103 H HA 0.169 4.725 4.556 -0.001 0.000 0.289 103 H C 2.070 177.328 175.328 -0.118 0.000 1.033 103 H CA 0.860 56.838 56.048 -0.117 0.000 1.331 103 H CB 0.091 29.804 29.762 -0.082 0.000 1.414 103 H HN 0.225 nan 8.280 nan 0.000 0.545 104 I N 0.012 120.539 120.570 -0.072 0.000 3.300 104 I HA -0.028 4.142 4.170 -0.000 0.000 0.279 104 I C 0.360 176.428 176.117 -0.082 0.000 1.172 104 I CA 0.266 61.530 61.300 -0.059 0.000 1.431 104 I CB 0.314 38.281 38.000 -0.056 0.000 1.240 104 I HN -0.096 nan 8.210 nan 0.000 0.453 105 T N 4.878 119.325 114.554 -0.178 0.000 2.784 105 T HA 0.137 4.486 4.350 -0.000 0.000 0.291 105 T C -2.253 172.448 174.700 0.001 0.000 0.942 105 T CA -0.758 61.286 62.100 -0.093 0.000 1.161 105 T CB 0.263 69.042 68.868 -0.148 0.000 0.885 105 T HN -0.014 nan 8.240 nan 0.000 0.534 106 P HA 0.220 nan 4.420 nan 0.000 0.274 106 P C 0.323 177.668 177.300 0.075 0.000 1.246 106 P CA -0.567 62.562 63.100 0.049 0.000 0.795 106 P CB 0.284 32.008 31.700 0.040 0.000 1.006 107 T N -1.045 113.549 114.554 0.067 0.000 2.849 107 T HA 0.465 4.814 4.350 -0.000 0.000 0.284 107 T C -0.100 174.626 174.700 0.043 0.000 1.004 107 T CA -0.717 61.421 62.100 0.063 0.000 1.021 107 T CB 1.007 69.909 68.868 0.055 0.000 1.013 107 T HN 0.402 nan 8.240 nan 0.000 0.527 108 R N 0.645 121.163 120.500 0.030 0.000 2.628 108 R HA 0.573 4.913 4.340 -0.000 0.000 0.288 108 R C -0.314 175.986 176.300 0.000 0.000 0.980 108 R CA 0.206 56.312 56.100 0.010 0.000 0.891 108 R CB 1.223 31.520 30.300 -0.004 0.000 1.188 108 R HN 1.383 nan 8.270 nan 0.000 0.450 112 K N -0.438 119.966 120.400 0.007 0.000 2.211 112 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 112 K C 2.406 179.015 176.600 0.015 0.000 1.050 112 K CA 1.206 57.499 56.287 0.010 0.000 0.945 112 K CB -0.072 32.426 32.500 -0.004 0.000 0.732 112 K HN 0.222 nan 8.250 nan 0.000 0.451 113 V N 0.827 120.739 119.914 -0.004 0.000 2.358 113 V HA -0.199 3.920 4.120 -0.000 0.000 0.246 113 V C 2.204 178.316 176.094 0.031 0.000 1.047 113 V CA 1.353 63.644 62.300 -0.016 0.000 1.035 113 V CB -0.225 31.556 31.823 -0.070 0.000 0.658 113 V HN 0.061 nan 8.190 nan 0.000 0.452 114 V N -0.373 119.563 119.914 0.037 0.000 2.295 114 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 114 V C 2.614 178.795 176.094 0.145 0.000 1.049 114 V CA 1.757 64.119 62.300 0.104 0.000 1.024 114 V CB -0.614 31.250 31.823 0.068 0.000 0.648 114 V HN 0.514 nan 8.190 nan 0.000 0.447 115 E N -0.706 119.549 120.200 0.092 0.000 2.118 115 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 115 E C 2.261 178.922 176.600 0.102 0.000 0.992 115 E CA 1.643 58.093 56.400 0.083 0.000 0.804 115 E CB -0.680 29.052 29.700 0.053 0.000 0.741 115 E HN 0.681 nan 8.360 nan 0.000 0.458 116 C N 0.131 119.502 119.300 0.119 0.000 2.489 116 C HA -0.105 4.354 4.460 -0.000 0.000 0.279 116 C C 2.596 177.743 174.990 0.261 0.000 1.266 116 C CA 0.497 59.613 59.018 0.162 0.000 1.707 116 C CB -1.386 26.439 27.740 0.143 0.000 2.059 116 C HN 0.431 nan 8.230 nan 0.000 0.481 117 F N 3.133 123.107 119.950 0.040 0.000 2.120 117 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 117 F C 2.539 178.389 175.800 0.083 0.000 1.095 117 F CA 2.419 60.402 58.000 -0.028 0.000 1.249 117 F CB -0.573 38.365 39.000 -0.103 0.000 0.995 117 F HN 0.387 nan 8.300 nan 0.000 0.480 118 R N -0.418 120.110 120.500 0.047 0.000 2.280 118 R HA -0.025 4.315 4.340 -0.000 0.000 0.207 118 R C 1.376 177.658 176.300 -0.029 0.000 1.043 118 R CA 1.526 57.589 56.100 -0.062 0.000 1.006 118 R CB -1.260 29.076 30.300 0.059 0.000 0.885 118 R HN 0.409 nan 8.270 nan 0.000 0.467 119 T N -3.701 110.876 114.554 0.038 0.000 3.054 119 T HA 0.142 4.492 4.350 -0.000 0.000 0.255 119 T C -0.010 174.715 174.700 0.041 0.000 1.035 119 T CA -0.589 61.536 62.100 0.042 0.000 0.941 119 T CB -0.180 68.706 68.868 0.030 0.000 1.026 119 T HN 0.110 nan 8.240 nan 0.000 0.533 120 Y N 3.738 123.973 120.300 -0.109 0.000 2.480 120 Y HA 0.321 4.871 4.550 -0.000 0.000 0.338 120 Y C -1.887 173.989 175.900 -0.040 0.000 1.220 120 Y CA -2.179 55.868 58.100 -0.089 0.000 1.430 120 Y CB 0.490 38.856 38.460 -0.156 0.000 1.311 120 Y HN 0.114 nan 8.280 nan 0.000 0.575 121 P HA -0.039 nan 4.420 nan 0.000 0.266 121 P C -0.629 176.808 177.300 0.227 0.000 1.195 121 P CA 0.482 63.649 63.100 0.111 0.000 0.768 121 P CB 0.386 32.127 31.700 0.068 0.000 0.838 122 N N -1.830 116.968 118.700 0.164 0.000 2.965 122 N HA -0.132 4.608 4.740 -0.000 0.000 0.232 122 N C -0.475 175.152 175.510 0.195 0.000 0.913 122 N CA 0.245 53.393 53.050 0.163 0.000 0.981 122 N CB -1.411 37.197 38.487 0.202 0.000 1.077 122 N HN 0.171 nan 8.380 nan 0.000 0.589 123 V N 1.789 121.803 119.914 0.167 0.000 2.498 123 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 123 V C 0.666 176.772 176.094 0.021 0.000 1.048 123 V CA -0.455 61.862 62.300 0.029 0.000 0.967 123 V CB 1.308 32.955 31.823 -0.293 0.000 0.988 123 V HN 0.122 nan 8.190 nan 0.000 0.473 124 V N 3.362 123.294 119.914 0.030 0.000 2.581 124 V HA 0.731 4.851 4.120 -0.000 0.000 0.303 124 V C -0.359 175.765 176.094 0.050 0.000 1.041 124 V CA -1.018 61.304 62.300 0.036 0.000 0.907 124 V CB 1.691 33.542 31.823 0.047 0.000 0.994 124 V HN 0.860 nan 8.190 nan 0.000 0.442 125 R N 2.617 123.137 120.500 0.034 0.000 2.562 125 R HA 0.637 4.977 4.340 -0.000 0.000 0.298 125 R C 0.380 176.754 176.300 0.124 0.000 0.961 125 R CA -0.041 56.115 56.100 0.094 0.000 0.881 125 R CB 1.995 32.335 30.300 0.067 0.000 1.159 125 R HN 1.150 nan 8.270 nan 0.000 0.450 126 S N 2.006 117.814 115.700 0.180 0.000 2.596 126 S HA 0.043 4.513 4.470 -0.000 0.000 0.260 126 S C 0.165 174.880 174.600 0.191 0.000 1.336 126 S CA -0.552 57.748 58.200 0.167 0.000 0.993 126 S CB 0.790 64.106 63.200 0.192 0.000 0.923 126 S HN 0.693 nan 8.310 nan 0.000 0.567 127 N N 0.949 119.727 118.700 0.130 0.000 3.091 127 N HA 0.224 4.963 4.740 -0.000 0.000 0.255 127 N C -1.212 174.264 175.510 -0.056 0.000 1.204 127 N CA -0.231 52.881 53.050 0.103 0.000 0.990 127 N CB -0.058 38.474 38.487 0.076 0.000 1.260 127 N HN 0.700 nan 8.380 nan 0.000 0.502 128 H N 1.875 120.744 119.070 -0.336 0.000 2.667 128 H HA 0.310 4.866 4.556 -0.000 0.000 0.353 128 H C -2.208 172.512 175.328 -1.013 0.000 1.072 128 H CA -1.833 53.925 56.048 -0.483 0.000 1.214 128 H CB 2.619 32.218 29.762 -0.272 0.000 1.600 128 H HN 0.274 nan 8.280 nan 0.000 0.527 129 P HA 0.008 nan 4.420 nan 0.000 0.229 129 P C 0.921 178.010 177.300 -0.352 0.000 1.160 129 P CA 0.567 63.143 63.100 -0.874 0.000 0.777 129 P CB 1.014 32.474 31.700 -0.399 0.000 0.814 130 L N -2.301 118.930 121.223 0.014 0.000 2.624 130 L HA 0.369 4.708 4.340 -0.000 0.000 0.222 130 L C 1.864 178.747 176.870 0.020 0.000 1.046 130 L CA 0.812 55.727 54.840 0.125 0.000 0.872 130 L CB -0.399 41.809 42.059 0.249 0.000 1.190 130 L HN -0.085 nan 8.230 nan 0.000 0.487 131 G N 0.569 109.363 108.800 -0.009 0.000 4.222 131 G HA2 0.187 4.147 3.960 -0.000 0.000 0.301 131 G HA3 0.187 4.147 3.960 -0.000 0.000 0.301 131 G C 0.328 175.054 174.900 -0.290 0.000 1.171 131 G CA 0.022 44.940 45.100 -0.304 0.000 0.937 131 G HN 0.220 nan 8.290 nan 0.000 0.557 132 S N -0.335 115.249 115.700 -0.192 0.000 2.614 132 S HA 0.755 5.225 4.470 -0.000 0.000 0.265 132 S C -0.626 173.853 174.600 -0.202 0.000 1.303 132 S CA -0.367 57.805 58.200 -0.046 0.000 1.000 132 S CB 1.232 64.466 63.200 0.056 0.000 0.935 132 S HN 0.062 nan 8.310 nan 0.000 0.551 133 F N -0.483 119.511 119.950 0.074 0.000 2.576 133 F HA 0.711 5.238 4.527 -0.000 0.000 0.313 133 F C 0.309 176.187 175.800 0.130 0.000 1.078 133 F CA -0.857 57.201 58.000 0.097 0.000 0.921 133 F CB 2.179 41.224 39.000 0.075 0.000 1.232 133 F HN 0.903 nan 8.300 nan 0.000 0.459 134 A N 1.536 124.574 122.820 0.364 0.000 2.337 134 A HA 0.962 5.282 4.320 -0.000 0.000 0.329 134 A C -1.168 176.677 177.584 0.435 0.000 1.146 134 A CA -0.433 51.791 52.037 0.312 0.000 0.800 134 A CB 1.155 20.296 19.000 0.235 0.000 1.220 134 A HN 1.056 nan 8.150 nan 0.000 0.472 135 A N 0.601 123.607 122.820 0.309 0.000 2.556 135 A HA 0.782 5.101 4.320 -0.000 0.000 0.294 135 A C -1.567 176.228 177.584 0.351 0.000 1.091 135 A CA -0.372 51.898 52.037 0.388 0.000 0.704 135 A CB 0.988 20.143 19.000 0.259 0.000 1.300 135 A HN 1.595 nan 8.150 nan 0.000 0.406 136 W N 0.961 122.408 121.300 0.244 0.000 2.998 136 W HA 0.553 5.213 4.660 -0.000 0.000 0.335 136 W C 0.303 176.889 176.519 0.111 0.000 1.110 136 W CA 0.937 58.364 57.345 0.138 0.000 1.230 136 W CB 1.725 31.301 29.460 0.194 0.000 1.405 136 W HN 2.032 nan 8.180 nan 0.000 0.493 137 G N 3.226 111.705 108.800 -0.534 0.000 2.416 137 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.203 137 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.203 137 G C 0.651 175.342 174.900 -0.349 0.000 1.227 137 G CA -0.071 44.623 45.100 -0.678 0.000 1.041 137 G HN 0.899 nan 8.290 nan 0.000 0.546 138 R N -0.367 119.944 120.500 -0.315 0.000 2.133 138 R HA -0.163 4.177 4.340 -0.000 0.000 0.245 138 R C 1.938 178.007 176.300 -0.386 0.000 1.137 138 R CA 2.701 58.580 56.100 -0.368 0.000 0.947 138 R CB -0.442 29.590 30.300 -0.447 0.000 0.865 138 R HN 0.710 nan 8.270 nan 0.000 0.437 139 H N -1.285 117.757 119.070 -0.047 0.000 2.487 139 H HA 0.310 4.866 4.556 -0.000 0.000 0.290 139 H C 1.098 176.422 175.328 -0.007 0.000 1.081 139 H CA 0.125 56.160 56.048 -0.022 0.000 1.116 139 H CB 0.951 30.709 29.762 -0.007 0.000 1.560 139 H HN 0.381 nan 8.280 nan 0.000 0.548 140 A N 0.651 123.499 122.820 0.047 0.000 1.902 140 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 140 A C 2.144 179.766 177.584 0.063 0.000 1.181 140 A CA 1.816 53.895 52.037 0.068 0.000 0.623 140 A CB -0.128 18.893 19.000 0.036 0.000 0.818 140 A HN 0.545 nan 8.150 nan 0.000 0.443 141 E N -0.476 119.745 120.200 0.035 0.000 2.047 141 E HA -0.222 4.127 4.350 -0.000 0.000 0.191 141 E C 2.066 178.692 176.600 0.044 0.000 0.987 141 E CA 1.142 57.563 56.400 0.034 0.000 0.799 141 E CB -0.191 29.518 29.700 0.015 0.000 0.752 141 E HN 0.731 nan 8.360 nan 0.000 0.449 142 E N 0.400 120.635 120.200 0.059 0.000 2.097 142 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 142 E C 2.117 178.737 176.600 0.032 0.000 1.000 142 E CA 1.423 57.856 56.400 0.056 0.000 0.804 142 E CB -0.116 29.643 29.700 0.097 0.000 0.740 142 E HN 0.358 nan 8.360 nan 0.000 0.454 143 I N 0.583 121.178 120.570 0.042 0.000 2.315 143 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 143 I C 2.533 178.646 176.117 -0.006 0.000 1.117 143 I CA 1.620 62.922 61.300 0.004 0.000 1.404 143 I CB -0.225 37.786 38.000 0.018 0.000 1.071 143 I HN 0.303 nan 8.210 nan 0.000 0.419 144 T N -1.609 112.966 114.554 0.035 0.000 3.037 144 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 144 T C 0.798 175.529 174.700 0.051 0.000 1.073 144 T CA -0.020 62.115 62.100 0.058 0.000 1.091 144 T CB -0.792 68.133 68.868 0.096 0.000 0.935 144 T HN 0.125 nan 8.240 nan 0.000 0.488 145 V N 0.633 120.568 119.914 0.036 0.000 2.924 145 V HA 0.434 4.554 4.120 -0.000 0.000 0.305 145 V C 0.646 176.752 176.094 0.020 0.000 1.073 145 V CA -0.492 61.825 62.300 0.029 0.000 1.098 145 V CB -0.135 31.702 31.823 0.023 0.000 1.000 145 V HN 0.559 nan 8.190 nan 0.000 0.484 146 N N 0.408 119.119 118.700 0.019 0.000 2.735 146 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 146 N C 0.185 175.702 175.510 0.012 0.000 1.083 146 N CA 1.497 54.553 53.050 0.010 0.000 0.703 146 N CB -1.170 37.320 38.487 0.005 0.000 1.005 146 N HN 1.109 nan 8.380 nan 0.000 0.550 147 Q N 0.325 120.140 119.800 0.026 0.000 2.289 147 Q HA 0.175 4.515 4.340 -0.000 0.000 0.273 147 Q C -0.197 175.828 176.000 0.043 0.000 1.029 147 Q CA 0.104 55.931 55.803 0.040 0.000 0.896 147 Q CB 0.521 29.307 28.738 0.080 0.000 1.182 147 Q HN 0.411 nan 8.270 nan 0.000 0.385 148 S N 3.286 119.009 115.700 0.038 0.000 2.562 148 S HA -0.011 4.458 4.470 -0.000 0.000 0.281 148 S C 0.958 175.602 174.600 0.073 0.000 1.333 148 S CA -0.630 57.588 58.200 0.030 0.000 1.052 148 S CB 0.592 63.809 63.200 0.028 0.000 0.884 148 S HN 0.712 nan 8.310 nan 0.000 0.506 149 L N 5.431 126.625 121.223 -0.049 0.000 1.976 149 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 149 L C 1.469 178.316 176.870 -0.037 0.000 1.071 149 L CA 1.797 56.484 54.840 -0.255 0.000 0.746 149 L CB -0.981 40.754 42.059 -0.540 0.000 0.890 149 L HN 0.673 nan 8.230 nan 0.000 0.432 153 L N 2.425 123.669 121.223 0.036 0.000 2.965 153 L HA 0.563 4.903 4.340 -0.000 0.000 0.254 153 L C 1.341 178.246 176.870 0.058 0.000 1.220 153 L CA 0.076 54.907 54.840 -0.016 0.000 1.023 153 L CB 0.374 42.230 42.059 -0.338 0.000 1.355 153 L HN 0.509 nan 8.230 nan 0.000 0.545 154 G N -0.509 108.336 108.800 0.074 0.000 2.882 154 G HA2 0.097 4.057 3.960 -0.000 0.000 0.164 154 G HA3 0.097 4.057 3.960 -0.000 0.000 0.164 154 G C 0.701 175.598 174.900 -0.005 0.000 1.429 154 G CA -0.125 45.005 45.100 0.050 0.000 1.059 154 G HN 0.023 nan 8.290 nan 0.000 0.581 155 E N 0.556 120.748 120.200 -0.013 0.000 2.274 155 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 155 E C 0.912 177.493 176.600 -0.031 0.000 0.996 155 E CA 0.658 57.035 56.400 -0.039 0.000 0.840 155 E CB 0.150 29.826 29.700 -0.039 0.000 0.772 155 E HN 0.572 nan 8.360 nan 0.000 0.491 156 E N 1.136 121.327 120.200 -0.015 0.000 2.663 156 E HA 0.145 4.494 4.350 -0.000 0.000 0.240 156 E C -0.328 176.263 176.600 -0.015 0.000 1.227 156 E CA -0.235 56.157 56.400 -0.012 0.000 1.528 156 E CB 0.454 30.154 29.700 -0.001 0.000 1.472 156 E HN 0.023 nan 8.360 nan 0.000 0.433 157 S N -1.578 114.097 115.700 -0.042 0.000 2.651 157 S HA 0.408 4.878 4.470 -0.000 0.000 0.279 157 S C -2.460 172.042 174.600 -0.163 0.000 1.148 157 S CA -1.516 56.639 58.200 -0.074 0.000 0.837 157 S CB 2.102 65.269 63.200 -0.056 0.000 1.138 157 S HN -0.227 nan 8.310 nan 0.000 0.478 158 P HA -0.065 nan 4.420 nan 0.000 0.217 158 P C 1.396 178.441 177.300 -0.425 0.000 1.148 158 P CA 1.146 63.967 63.100 -0.464 0.000 0.828 158 P CB -0.095 31.037 31.700 -0.947 0.000 0.783 159 L N -1.239 119.738 121.223 -0.410 0.000 2.056 159 L HA -0.140 4.199 4.340 -0.000 0.000 0.207 159 L C 2.770 179.593 176.870 -0.078 0.000 1.078 159 L CA 1.321 56.040 54.840 -0.203 0.000 0.749 159 L CB -0.697 41.307 42.059 -0.091 0.000 0.901 159 L HN -0.070 nan 8.230 nan 0.000 0.433 160 R N 0.635 121.087 120.500 -0.081 0.000 2.092 160 R HA -0.127 4.212 4.340 -0.000 0.000 0.231 160 R C 2.173 178.477 176.300 0.007 0.000 1.119 160 R CA 1.043 57.122 56.100 -0.035 0.000 0.970 160 R CB 0.079 30.338 30.300 -0.068 0.000 0.864 160 R HN 0.231 nan 8.270 nan 0.000 0.440 161 K N 0.676 121.047 120.400 -0.048 0.000 2.057 161 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 161 K C 2.175 178.749 176.600 -0.043 0.000 1.049 161 K CA 1.078 57.336 56.287 -0.048 0.000 0.931 161 K CB -0.418 32.040 32.500 -0.070 0.000 0.714 161 K HN 0.277 nan 8.250 nan 0.000 0.440 162 I N -0.128 120.414 120.570 -0.046 0.000 2.179 162 I HA -0.297 3.872 4.170 -0.000 0.000 0.242 162 I C 2.391 178.501 176.117 -0.011 0.000 1.088 162 I CA 1.102 62.381 61.300 -0.034 0.000 1.357 162 I CB -0.358 37.620 38.000 -0.036 0.000 1.051 162 I HN 0.038 nan 8.210 nan 0.000 0.409 163 Y N 1.904 122.152 120.300 -0.086 0.000 2.114 163 Y HA -0.373 4.177 4.550 -0.000 0.000 0.282 163 Y C 2.216 178.071 175.900 -0.074 0.000 1.165 163 Y CA 2.035 60.090 58.100 -0.076 0.000 1.148 163 Y CB -0.163 38.259 38.460 -0.063 0.000 0.972 163 Y HN 0.205 nan 8.280 nan 0.000 0.504 164 D N -0.022 120.450 120.400 0.121 0.000 2.178 164 D HA -0.139 4.500 4.640 -0.000 0.000 0.202 164 D C 1.900 178.162 176.300 -0.063 0.000 0.974 164 D CA 1.322 55.351 54.000 0.047 0.000 0.841 164 D CB -0.268 40.549 40.800 0.029 0.000 0.953 164 D HN 0.402 nan 8.370 nan 0.000 0.478 165 L N 0.052 121.214 121.223 -0.100 0.000 2.599 165 L HA -0.013 4.327 4.340 -0.000 0.000 0.230 165 L C 0.180 176.980 176.870 -0.115 0.000 1.141 165 L CA 0.015 54.770 54.840 -0.142 0.000 0.877 165 L CB -0.090 41.855 42.059 -0.190 0.000 1.009 165 L HN -0.058 nan 8.230 nan 0.000 0.447 166 D N 0.729 121.032 120.400 -0.162 0.000 2.699 166 D HA -0.134 4.505 4.640 -0.000 0.000 0.239 166 D C 0.642 176.829 176.300 -0.187 0.000 1.136 166 D CA 0.749 54.615 54.000 -0.223 0.000 0.668 166 D CB -0.706 39.990 40.800 -0.172 0.000 1.060 166 D HN 0.385 nan 8.370 nan 0.000 0.429 167 G N -0.558 108.159 108.800 -0.140 0.000 2.621 167 G HA2 0.457 4.417 3.960 -0.000 0.000 0.271 167 G HA3 0.457 4.417 3.960 -0.000 0.000 0.271 167 G C -0.309 174.486 174.900 -0.175 0.000 1.236 167 G CA -0.515 44.567 45.100 -0.030 0.000 0.958 167 G HN 0.235 nan 8.290 nan 0.000 0.512 168 Y N -1.599 118.688 120.300 -0.021 0.000 2.567 168 Y HA 0.608 5.158 4.550 -0.000 0.000 0.333 168 Y C 0.422 176.321 175.900 -0.002 0.000 1.106 168 Y CA -0.618 57.476 58.100 -0.010 0.000 1.157 168 Y CB 2.165 40.620 38.460 -0.008 0.000 1.277 168 Y HN 0.206 nan 8.280 nan 0.000 0.490 169 I N 2.769 123.437 120.570 0.164 0.000 2.436 169 I HA 0.285 4.454 4.170 -0.000 0.000 0.289 169 I C -1.474 174.706 176.117 0.105 0.000 1.010 169 I CA -0.812 60.559 61.300 0.118 0.000 1.098 169 I CB 1.874 39.926 38.000 0.088 0.000 1.266 169 I HN 0.256 nan 8.210 nan 0.000 0.434 170 L N 7.852 129.114 121.223 0.064 0.000 2.305 170 L HA 0.577 4.917 4.340 -0.000 0.000 0.284 170 L C -1.191 175.696 176.870 0.028 0.000 1.013 170 L CA -0.206 54.647 54.840 0.021 0.000 0.819 170 L CB 1.164 43.207 42.059 -0.027 0.000 1.227 170 L HN 0.439 nan 8.230 nan 0.000 0.417 171 L N 6.787 128.007 121.223 -0.004 0.000 2.287 171 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 171 L C -0.558 176.293 176.870 -0.032 0.000 1.022 171 L CA -0.449 54.378 54.840 -0.021 0.000 0.814 171 L CB 1.443 43.428 42.059 -0.123 0.000 1.217 171 L HN 0.559 nan 8.230 nan 0.000 0.420 172 I N 3.291 123.847 120.570 -0.024 0.000 2.388 172 I HA 0.291 4.461 4.170 -0.000 0.000 0.281 172 I C 1.054 177.157 176.117 -0.025 0.000 1.046 172 I CA -0.186 61.095 61.300 -0.032 0.000 1.187 172 I CB 1.146 39.119 38.000 -0.046 0.000 1.351 172 I HN 0.929 nan 8.210 nan 0.000 0.472 173 G N 4.531 113.317 108.800 -0.023 0.000 2.153 173 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 173 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 173 G C 0.068 174.959 174.900 -0.014 0.000 0.994 173 G CA 0.389 45.480 45.100 -0.016 0.000 0.698 173 G HN 0.676 nan 8.290 nan 0.000 0.521 174 V N -2.945 116.955 119.914 -0.024 0.000 3.074 174 V HA 1.055 5.175 4.120 -0.000 0.000 0.314 174 V C 0.720 176.779 176.094 -0.058 0.000 1.117 174 V CA -0.056 62.227 62.300 -0.027 0.000 1.014 174 V CB 1.771 33.584 31.823 -0.017 0.000 1.057 174 V HN 1.175 nan 8.190 nan 0.000 0.438 175 G N -0.570 108.204 108.800 -0.044 0.000 2.795 175 G HA2 0.453 4.413 3.960 -0.000 0.000 0.267 175 G HA3 0.453 4.413 3.960 -0.000 0.000 0.267 175 G C -0.356 174.492 174.900 -0.087 0.000 1.362 175 G CA -0.508 44.567 45.100 -0.041 0.000 1.048 175 G HN 0.771 nan 8.290 nan 0.000 0.547 176 Y N 0.317 120.609 120.300 -0.013 0.000 2.509 176 Y HA -0.071 4.479 4.550 -0.000 0.000 0.293 176 Y C 2.699 178.641 175.900 0.070 0.000 1.133 176 Y CA 1.346 59.438 58.100 -0.014 0.000 1.283 176 Y CB 0.255 38.698 38.460 -0.029 0.000 1.001 176 Y HN 0.526 nan 8.280 nan 0.000 0.555 177 D N -1.423 119.080 120.400 0.171 0.000 2.263 177 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 177 D C 1.423 177.752 176.300 0.048 0.000 0.971 177 D CA 1.167 55.225 54.000 0.096 0.000 0.867 177 D CB -0.429 40.382 40.800 0.018 0.000 0.929 177 D HN 0.180 nan 8.370 nan 0.000 0.492 178 S N -0.193 115.497 115.700 -0.016 0.000 2.556 178 S HA -0.007 4.462 4.470 -0.000 0.000 0.216 178 S C 0.653 175.043 174.600 -0.350 0.000 0.970 178 S CA -0.522 57.614 58.200 -0.107 0.000 0.912 178 S CB -0.230 62.918 63.200 -0.087 0.000 0.790 178 S HN 0.184 nan 8.310 nan 0.000 0.504 179 N N 2.579 121.120 118.700 -0.265 0.000 2.807 179 N HA 0.125 4.865 4.740 -0.000 0.000 0.259 179 N C 0.730 176.082 175.510 -0.264 0.000 1.149 179 N CA 0.143 52.936 53.050 -0.428 0.000 1.042 179 N CB 0.253 38.580 38.487 -0.267 0.000 1.367 179 N HN 0.058 nan 8.380 nan 0.000 0.516 180 T N -0.009 114.392 114.554 -0.255 0.000 2.778 180 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 180 T C 1.713 176.491 174.700 0.131 0.000 1.050 180 T CA 1.455 63.636 62.100 0.136 0.000 1.137 180 T CB 0.027 69.113 68.868 0.364 0.000 0.860 180 T HN 0.394 nan 8.240 nan 0.000 0.468 181 S N 0.904 116.632 115.700 0.047 0.000 2.419 181 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 181 S C 2.189 176.725 174.600 -0.108 0.000 1.016 181 S CA 0.533 58.744 58.200 0.019 0.000 0.974 181 S CB -0.390 62.821 63.200 0.019 0.000 0.786 181 S HN 0.370 nan 8.310 nan 0.000 0.492 182 V N 1.772 121.477 119.914 -0.349 0.000 2.913 182 V HA -0.138 3.981 4.120 -0.000 0.000 0.260 182 V C 2.004 177.851 176.094 -0.411 0.000 1.098 182 V CA 1.235 63.158 62.300 -0.629 0.000 1.121 182 V CB -0.895 30.062 31.823 -1.445 0.000 0.714 182 V HN 0.560 nan 8.190 nan 0.000 0.487 183 H N -0.519 118.539 119.070 -0.019 0.000 2.456 183 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 183 H C 2.159 177.551 175.328 0.106 0.000 1.079 183 H CA 1.646 57.797 56.048 0.171 0.000 1.322 183 H CB 0.015 29.765 29.762 -0.020 0.000 1.388 183 H HN 0.388 nan 8.280 nan 0.000 0.538 184 L N 0.619 121.918 121.223 0.126 0.000 2.156 184 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 184 L C 2.206 179.109 176.870 0.054 0.000 1.095 184 L CA 1.061 55.942 54.840 0.068 0.000 0.770 184 L CB -0.405 41.658 42.059 0.006 0.000 0.914 184 L HN -0.026 nan 8.230 nan 0.000 0.439 185 S N -0.279 115.457 115.700 0.061 0.000 2.368 185 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 185 S C 1.760 176.464 174.600 0.174 0.000 1.030 185 S CA 1.569 59.849 58.200 0.134 0.000 0.999 185 S CB -0.336 62.968 63.200 0.172 0.000 0.844 185 S HN 0.566 nan 8.310 nan 0.000 0.459 186 E N 0.557 120.836 120.200 0.133 0.000 2.077 186 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 186 E C 2.137 178.721 176.600 -0.026 0.000 0.989 186 E CA 1.268 57.609 56.400 -0.098 0.000 0.800 186 E CB -0.252 29.510 29.700 0.103 0.000 0.746 186 E HN 0.270 nan 8.360 nan 0.000 0.452 187 V N 1.024 120.991 119.914 0.089 0.000 2.343 187 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 187 V C 2.200 178.300 176.094 0.010 0.000 1.051 187 V CA 1.758 64.094 62.300 0.060 0.000 1.036 187 V CB -0.413 31.473 31.823 0.104 0.000 0.654 187 V HN 0.170 nan 8.190 nan 0.000 0.451 188 R N 0.591 121.098 120.500 0.013 0.000 2.189 188 R HA -0.073 4.267 4.340 -0.000 0.000 0.218 188 R C 2.205 178.510 176.300 0.009 0.000 1.074 188 R CA 1.438 57.535 56.100 -0.004 0.000 0.991 188 R CB -0.206 30.079 30.300 -0.024 0.000 0.883 188 R HN 0.689 nan 8.270 nan 0.000 0.457 189 S N -1.392 114.322 115.700 0.023 0.000 2.540 189 S HA 0.152 4.621 4.470 -0.000 0.000 0.218 189 S C 1.156 175.749 174.600 -0.012 0.000 0.977 189 S CA 0.148 58.372 58.200 0.040 0.000 0.918 189 S CB 1.006 64.297 63.200 0.152 0.000 0.806 189 S HN 0.372 nan 8.310 nan 0.000 0.496 190 G N 1.338 110.111 108.800 -0.045 0.000 2.323 190 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.292 190 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.292 190 G C 0.806 175.643 174.900 -0.105 0.000 1.040 190 G CA 0.203 45.263 45.100 -0.066 0.000 0.942 190 G HN 1.104 nan 8.290 nan 0.000 0.506 191 A N -1.682 121.019 122.820 -0.199 0.000 2.066 191 A HA 0.389 4.709 4.320 -0.000 0.000 0.218 191 A C 1.490 178.950 177.584 -0.207 0.000 1.157 191 A CA 1.616 53.465 52.037 -0.313 0.000 0.670 191 A CB 0.105 18.532 19.000 -0.955 0.000 0.804 191 A HN 1.073 nan 8.150 nan 0.000 0.453 192 C N -0.056 119.138 119.300 -0.176 0.000 2.667 192 C HA 0.575 5.035 4.460 -0.000 0.000 0.323 192 C C -0.193 174.718 174.990 -0.133 0.000 1.214 192 C CA -1.285 57.645 59.018 -0.146 0.000 1.721 192 C CB 1.490 29.118 27.740 -0.186 0.000 2.275 192 C HN 0.456 nan 8.230 nan 0.000 0.491 193 E N 1.232 121.362 120.200 -0.116 0.000 2.383 193 E HA 0.267 4.617 4.350 -0.000 0.000 0.264 193 E C -0.624 175.889 176.600 -0.146 0.000 1.050 193 E CA 0.102 56.439 56.400 -0.105 0.000 0.896 193 E CB 0.522 30.175 29.700 -0.078 0.000 0.982 193 E HN 0.489 nan 8.360 nan 0.000 0.424 194 L N 3.887 125.037 121.223 -0.121 0.000 2.305 194 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 194 L C 0.547 177.349 176.870 -0.114 0.000 1.085 194 L CA -0.431 54.330 54.840 -0.130 0.000 0.813 194 L CB 0.104 42.108 42.059 -0.091 0.000 1.157 194 L HN 0.389 nan 8.230 nan 0.000 0.436 195 I N -0.925 119.557 120.570 -0.147 0.000 2.934 195 I HA 0.664 4.834 4.170 -0.000 0.000 0.306 195 I C -0.090 175.948 176.117 -0.131 0.000 1.110 195 I CA -1.043 60.180 61.300 -0.128 0.000 1.019 195 I CB 1.789 39.673 38.000 -0.193 0.000 1.227 195 I HN 0.455 nan 8.210 nan 0.000 0.434 196 K N 3.777 124.141 120.400 -0.060 0.000 2.285 196 K HA 0.698 5.018 4.320 -0.000 0.000 0.286 196 K C -0.483 176.096 176.600 -0.035 0.000 1.072 196 K CA -0.100 56.152 56.287 -0.058 0.000 0.913 196 K CB 0.510 33.009 32.500 -0.001 0.000 1.067 196 K HN 0.866 nan 8.250 nan 0.000 0.479 197 V N -1.298 118.450 119.914 -0.275 0.000 3.158 197 V HA 1.014 5.134 4.120 -0.000 0.000 0.315 197 V C 0.282 176.059 176.094 -0.528 0.000 1.148 197 V CA -0.392 61.684 62.300 -0.373 0.000 1.042 197 V CB 1.959 33.404 31.823 -0.628 0.000 1.101 197 V HN 1.196 nan 8.190 nan 0.000 0.448 198 G N -0.963 107.594 108.800 -0.406 0.000 2.704 198 G HA2 0.975 4.934 3.960 -0.000 0.000 0.293 198 G HA3 0.975 4.934 3.960 -0.000 0.000 0.293 198 G C -1.070 173.391 174.900 -0.732 0.000 1.421 198 G CA -0.239 44.553 45.100 -0.514 0.000 0.870 198 G HN 1.834 nan 8.290 nan 0.000 0.492 199 A N 0.970 123.128 122.820 -1.102 0.000 2.610 199 A HA 0.964 5.283 4.320 -0.000 0.000 0.291 199 A C -3.257 173.867 177.584 -0.766 0.000 1.086 199 A CA -1.284 50.241 52.037 -0.852 0.000 0.677 199 A CB 2.377 21.281 19.000 -0.161 0.000 1.278 199 A HN 0.554 nan 8.150 nan 0.000 0.414 200 P HA 0.621 nan 4.420 nan 0.000 0.301 200 P C -0.875 176.451 177.300 0.042 0.000 1.348 200 P CA -0.072 63.063 63.100 0.059 0.000 0.826 200 P CB 0.820 32.698 31.700 0.296 0.000 0.945 201 I N 0.495 121.076 120.570 0.017 0.000 2.934 201 I HA 0.549 4.719 4.170 -0.000 0.000 0.306 201 I C -0.648 175.496 176.117 0.046 0.000 1.110 201 I CA -1.754 59.560 61.300 0.023 0.000 1.019 201 I CB 1.975 39.931 38.000 -0.073 0.000 1.227 201 I HN -0.035 nan 8.210 nan 0.000 0.434 202 I N 2.942 123.545 120.570 0.055 0.000 2.363 202 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 202 I C 0.064 176.195 176.117 0.023 0.000 1.075 202 I CA 0.450 61.775 61.300 0.042 0.000 1.333 202 I CB 0.094 38.119 38.000 0.042 0.000 1.415 202 I HN 0.745 nan 8.210 nan 0.000 0.502 203 E N 6.919 127.131 120.200 0.021 0.000 2.186 203 E HA 0.277 4.626 4.350 -0.000 0.000 0.255 203 E C -0.513 176.096 176.600 0.016 0.000 0.881 203 E CA -0.354 56.051 56.400 0.010 0.000 0.752 203 E CB 0.429 30.131 29.700 0.004 0.000 1.176 203 E HN 0.462 nan 8.360 nan 0.000 0.421 204 N N 3.364 122.072 118.700 0.013 0.000 2.783 204 N HA -0.186 4.553 4.740 -0.000 0.000 0.247 204 N C 0.549 176.069 175.510 0.018 0.000 1.089 204 N CA 1.239 54.298 53.050 0.014 0.000 0.690 204 N CB -1.372 37.124 38.487 0.014 0.000 0.991 204 N HN 0.953 nan 8.380 nan 0.000 0.552 205 G N -0.563 108.249 108.800 0.019 0.000 2.196 205 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.268 205 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.268 205 G C -0.135 174.780 174.900 0.025 0.000 0.975 205 G CA 1.168 46.281 45.100 0.021 0.000 0.648 205 G HN 0.820 nan 8.290 nan 0.000 0.538 206 E N 0.073 120.289 120.200 0.028 0.000 2.183 206 E HA 0.611 4.960 4.350 -0.000 0.000 0.271 206 E C 0.291 176.919 176.600 0.045 0.000 0.919 206 E CA -1.202 55.218 56.400 0.034 0.000 0.781 206 E CB 1.802 31.521 29.700 0.033 0.000 1.140 206 E HN 0.319 nan 8.360 nan 0.000 0.402 207 R N 1.586 122.119 120.500 0.055 0.000 2.756 207 R HA 0.202 4.542 4.340 -0.000 0.000 0.264 207 R C -1.034 175.319 176.300 0.088 0.000 1.026 207 R CA 0.112 56.258 56.100 0.076 0.000 1.121 207 R CB 0.506 30.859 30.300 0.087 0.000 0.999 207 R HN 0.475 nan 8.270 nan 0.000 0.449 208 V N 4.282 124.264 119.914 0.113 0.000 2.851 208 V HA 0.108 4.228 4.120 -0.000 0.000 0.290 208 V C -1.017 175.187 176.094 0.184 0.000 1.330 208 V CA -0.983 61.397 62.300 0.133 0.000 0.944 208 V CB 1.649 33.517 31.823 0.075 0.000 1.090 208 V HN 0.814 nan 8.190 nan 0.000 0.436 209 W N 5.430 126.759 121.300 0.047 0.000 2.387 209 W HA 0.575 5.236 4.660 0.001 0.000 0.310 209 W C -0.372 176.188 176.519 0.068 0.000 1.181 209 W CA -0.466 56.914 57.345 0.058 0.000 1.333 209 W CB 1.336 30.823 29.460 0.045 0.000 1.286 209 W HN 0.644 nan 8.180 nan 0.000 0.455 210 K N 4.465 124.670 120.400 -0.325 0.000 2.185 210 K HA 0.418 4.738 4.320 -0.000 0.000 0.269 210 K C -0.252 176.241 176.600 -0.177 0.000 0.987 210 K CA 0.059 56.245 56.287 -0.168 0.000 0.865 210 K CB 1.097 33.512 32.500 -0.141 0.000 1.090 210 K HN 0.496 nan 8.250 nan 0.000 0.450 211 E N 3.951 124.163 120.200 0.020 0.000 2.216 211 E HA 0.583 4.933 4.350 -0.000 0.000 0.279 211 E C -0.706 176.023 176.600 0.214 0.000 0.997 211 E CA -0.461 55.974 56.400 0.059 0.000 0.817 211 E CB 0.257 30.008 29.700 0.086 0.000 1.096 211 E HN 0.562 nan 8.360 nan 0.000 0.393 212 F N -1.330 118.580 119.950 -0.067 0.000 3.090 212 F HA 0.785 5.312 4.527 -0.000 0.000 0.324 212 F C -1.035 174.752 175.800 -0.022 0.000 1.189 212 F CA -1.279 56.694 58.000 -0.044 0.000 0.907 212 F CB 0.812 39.777 39.000 -0.059 0.000 1.445 212 F HN 0.362 nan 8.300 nan 0.000 0.500 213 V N 1.012 121.005 119.914 0.132 0.000 2.604 213 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 213 V C -1.264 174.860 176.094 0.050 0.000 1.043 213 V CA -0.187 62.112 62.300 -0.002 0.000 0.888 213 V CB 1.447 33.282 31.823 0.019 0.000 0.995 213 V HN 0.817 nan 8.190 nan 0.000 0.429 217 Y N 0.910 121.158 120.300 -0.085 0.000 2.811 217 Y HA 0.279 4.829 4.550 -0.001 0.000 0.334 217 Y C 1.090 176.984 175.900 -0.010 0.000 1.247 217 Y CA 0.487 58.567 58.100 -0.032 0.000 1.526 217 Y CB 0.455 38.790 38.460 -0.209 0.000 1.284 217 Y HN 0.106 nan 8.280 nan 0.000 0.586 218 D N 0.837 121.350 120.400 0.188 0.000 2.336 218 D HA 0.144 4.783 4.640 -0.000 0.000 0.248 218 D C 0.155 176.267 176.300 -0.314 0.000 1.326 218 D CA -0.371 53.627 54.000 -0.004 0.000 0.973 218 D CB 0.675 41.478 40.800 0.006 0.000 1.255 218 D HN 0.455 nan 8.370 nan 0.000 0.558 219 S N 1.627 117.032 115.700 -0.491 0.000 2.607 219 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 219 S C 1.022 175.177 174.600 -0.741 0.000 0.969 219 S CA 0.092 57.515 58.200 -1.295 0.000 0.927 219 S CB 0.247 63.053 63.200 -0.657 0.000 0.772 219 S HN 0.274 nan 8.310 nan 0.000 0.533 220 D N 1.736 121.930 120.400 -0.344 0.000 2.317 220 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 220 D C 1.709 177.968 176.300 -0.068 0.000 0.966 220 D CA 0.493 54.410 54.000 -0.138 0.000 0.876 220 D CB -0.011 40.755 40.800 -0.057 0.000 0.927 220 D HN 0.332 nan 8.370 nan 0.000 0.519 221 K N -0.279 120.088 120.400 -0.055 0.000 2.418 221 K HA 0.030 4.350 4.320 -0.000 0.000 0.195 221 K C 1.560 178.224 176.600 0.107 0.000 1.035 221 K CA -0.043 56.309 56.287 0.109 0.000 1.003 221 K CB -0.358 32.343 32.500 0.334 0.000 0.793 221 K HN 0.180 nan 8.250 nan 0.000 0.494 222 F N -0.155 119.747 119.950 -0.082 0.000 2.325 222 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 222 F C 2.173 177.857 175.800 -0.193 0.000 1.090 222 F CA -0.057 57.847 58.000 -0.160 0.000 1.392 222 F CB -1.155 37.799 39.000 -0.077 0.000 1.053 222 F HN -0.112 nan 8.300 nan 0.000 0.521 223 V N 0.082 120.036 119.914 0.066 0.000 2.295 223 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 223 V C 2.426 178.443 176.094 -0.129 0.000 1.049 223 V CA 2.102 64.407 62.300 0.008 0.000 1.024 223 V CB -0.585 31.260 31.823 0.037 0.000 0.648 223 V HN 0.282 nan 8.190 nan 0.000 0.447 224 E N 0.015 120.131 120.200 -0.139 0.000 2.085 224 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 224 E C 2.182 178.555 176.600 -0.378 0.000 0.994 224 E CA 1.666 57.962 56.400 -0.173 0.000 0.801 224 E CB -0.171 29.483 29.700 -0.076 0.000 0.743 224 E HN 0.617 nan 8.360 nan 0.000 0.453 225 I N 0.460 120.639 120.570 -0.652 0.000 2.226 225 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 225 I C 2.507 178.292 176.117 -0.553 0.000 1.100 225 I CA 1.212 61.992 61.300 -0.868 0.000 1.374 225 I CB -0.487 36.936 38.000 -0.961 0.000 1.057 225 I HN 0.258 nan 8.210 nan 0.000 0.413 226 G N 0.307 108.690 108.800 -0.696 0.000 2.408 226 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 226 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 226 G C 1.708 176.212 174.900 -0.660 0.000 1.150 226 G CA 0.658 45.016 45.100 -1.237 0.000 0.776 226 G HN 0.225 nan 8.290 nan 0.000 0.542 227 V N 0.866 120.546 119.914 -0.390 0.000 2.295 227 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 227 V C 2.691 178.695 176.094 -0.149 0.000 1.049 227 V CA 2.227 64.413 62.300 -0.190 0.000 1.024 227 V CB -0.566 31.197 31.823 -0.100 0.000 0.648 227 V HN 0.452 nan 8.190 nan 0.000 0.447 228 E N -0.536 119.599 120.200 -0.108 0.000 2.058 228 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 228 E C 2.095 178.588 176.600 -0.179 0.000 0.997 228 E CA 1.651 58.054 56.400 0.006 0.000 0.801 228 E CB -0.298 29.562 29.700 0.267 0.000 0.746 228 E HN 0.588 nan 8.360 nan 0.000 0.450 229 F N 2.407 121.976 119.950 -0.634 0.000 2.091 229 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 229 F C 1.927 177.392 175.800 -0.558 0.000 1.103 229 F CA 1.692 59.037 58.000 -1.092 0.000 1.228 229 F CB -0.131 38.277 39.000 -0.988 0.000 0.984 229 F HN -0.070 nan 8.300 nan 0.000 0.477 230 E N -0.410 119.521 120.200 -0.447 0.000 2.338 230 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 230 E C 1.987 178.396 176.600 -0.318 0.000 1.007 230 E CA 0.723 56.889 56.400 -0.390 0.000 0.849 230 E CB -0.162 29.440 29.700 -0.163 0.000 0.774 230 E HN 0.598 nan 8.360 nan 0.000 0.506 231 Q N 0.452 120.092 119.800 -0.266 0.000 2.364 231 Q HA -0.115 4.225 4.340 -0.000 0.000 0.207 231 Q C 1.506 177.390 176.000 -0.192 0.000 0.970 231 Q CA 0.814 56.516 55.803 -0.168 0.000 0.888 231 Q CB -0.109 28.574 28.738 -0.092 0.000 0.951 231 Q HN 0.271 nan 8.270 nan 0.000 0.469 232 K N 0.020 120.232 120.400 -0.314 0.000 2.288 232 K HA 0.006 4.325 4.320 -0.000 0.000 0.201 232 K C 0.970 177.416 176.600 -0.257 0.000 1.048 232 K CA 0.608 56.722 56.287 -0.288 0.000 0.956 232 K CB 0.015 32.273 32.500 -0.405 0.000 0.746 232 K HN 0.357 nan 8.250 nan 0.000 0.461 233 G N 2.050 110.680 108.800 -0.282 0.000 2.198 233 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 233 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 233 G C 0.535 175.316 174.900 -0.198 0.000 1.042 233 G CA 0.770 45.751 45.100 -0.199 0.000 0.791 233 G HN 0.423 nan 8.290 nan 0.000 0.502 234 T N -3.419 110.953 114.554 -0.304 0.000 3.129 234 T HA 0.556 4.906 4.350 -0.000 0.000 0.267 234 T C 0.425 175.044 174.700 -0.135 0.000 1.018 234 T CA 0.342 62.313 62.100 -0.216 0.000 0.903 234 T CB 1.034 69.760 68.868 -0.236 0.000 1.067 234 T HN 0.649 nan 8.240 nan 0.000 0.549 235 V N 2.309 122.140 119.914 -0.138 0.000 2.398 235 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 235 V C 0.469 176.559 176.094 -0.006 0.000 1.026 235 V CA -0.635 61.654 62.300 -0.019 0.000 0.868 235 V CB 1.513 33.350 31.823 0.023 0.000 0.982 235 V HN 0.418 nan 8.190 nan 0.000 0.443 239 K N -0.313 120.081 120.400 -0.010 0.000 2.207 239 K HA 0.660 4.979 4.320 -0.000 0.000 0.255 239 K C -0.901 175.690 176.600 -0.014 0.000 0.941 239 K CA -0.648 55.633 56.287 -0.010 0.000 0.825 239 K CB 2.448 34.945 32.500 -0.005 0.000 1.119 239 K HN 0.316 nan 8.250 nan 0.000 0.430 240 I N 2.682 123.242 120.570 -0.017 0.000 2.390 240 I HA 0.200 4.370 4.170 -0.000 0.000 0.283 240 I C 0.892 177.001 176.117 -0.014 0.000 1.016 240 I CA -0.081 61.206 61.300 -0.021 0.000 1.151 240 I CB 1.157 39.137 38.000 -0.033 0.000 1.293 240 I HN 0.977 nan 8.210 nan 0.000 0.458 241 G N 6.017 114.814 108.800 -0.006 0.000 2.629 241 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.313 241 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.313 241 G C 0.754 175.659 174.900 0.008 0.000 1.217 241 G CA 0.664 45.767 45.100 0.007 0.000 0.994 241 G HN 0.591 nan 8.290 nan 0.000 0.549 242 N N 2.075 120.782 118.700 0.012 0.000 2.422 242 N HA 0.394 5.134 4.740 -0.000 0.000 0.181 242 N C 0.976 176.490 175.510 0.006 0.000 1.080 242 N CA 1.027 54.085 53.050 0.013 0.000 0.893 242 N CB -0.031 38.469 38.487 0.021 0.000 0.973 242 N HN 0.958 nan 8.380 nan 0.000 0.456 243 A N 0.920 123.739 122.820 -0.002 0.000 2.366 243 A HA 0.180 4.500 4.320 -0.000 0.000 0.272 243 A C 0.499 178.079 177.584 -0.007 0.000 1.135 243 A CA -0.428 51.605 52.037 -0.007 0.000 0.804 243 A CB 0.445 19.436 19.000 -0.015 0.000 1.064 243 A HN 0.071 nan 8.150 nan 0.000 0.499 244 K N 2.166 122.563 120.400 -0.005 0.000 2.297 244 K HA 0.405 4.725 4.320 -0.000 0.000 0.286 244 K C -1.116 175.477 176.600 -0.013 0.000 1.053 244 K CA -0.266 56.017 56.287 -0.005 0.000 0.940 244 K CB 0.166 32.667 32.500 0.001 0.000 1.019 244 K HN 0.746 nan 8.250 nan 0.000 0.475 245 C N 3.406 122.698 119.300 -0.014 0.000 2.667 245 C HA 0.603 5.063 4.460 -0.000 0.000 0.323 245 C C -0.603 174.377 174.990 -0.016 0.000 1.214 245 C CA -0.950 58.056 59.018 -0.021 0.000 1.721 245 C CB 1.442 29.168 27.740 -0.024 0.000 2.275 245 C HN 0.885 nan 8.230 nan 0.000 0.491 246 R N 1.029 121.515 120.500 -0.023 0.000 2.574 246 R HA 0.760 5.100 4.340 -0.000 0.000 0.288 246 R C -1.283 175.022 176.300 0.009 0.000 1.004 246 R CA -0.480 55.614 56.100 -0.009 0.000 0.895 246 R CB 1.767 32.043 30.300 -0.039 0.000 1.191 246 R HN 0.562 nan 8.270 nan 0.000 0.444 250 Q N 2.073 121.725 119.800 -0.248 0.000 2.124 250 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 250 Q C 1.213 177.131 176.000 -0.136 0.000 0.977 250 Q CA 1.695 57.416 55.803 -0.137 0.000 0.850 250 Q CB 0.247 28.932 28.738 -0.088 0.000 0.901 250 Q HN 0.451 nan 8.270 nan 0.000 0.429 251 R N 0.382 120.721 120.500 -0.268 0.000 2.115 251 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 251 R C 1.983 178.248 176.300 -0.059 0.000 1.111 251 R CA 1.274 57.179 56.100 -0.325 0.000 0.976 251 R CB -0.173 29.765 30.300 -0.603 0.000 0.870 251 R HN 0.290 nan 8.270 nan 0.000 0.445 252 D N 1.043 121.415 120.400 -0.047 0.000 2.078 252 D HA -0.171 4.468 4.640 -0.000 0.000 0.193 252 D C 1.669 177.979 176.300 0.016 0.000 0.990 252 D CA 1.066 55.129 54.000 0.105 0.000 0.827 252 D CB -0.037 40.906 40.800 0.237 0.000 0.975 252 D HN 0.055 nan 8.370 nan 0.000 0.451 253 I N -0.078 120.307 120.570 -0.308 0.000 2.353 253 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 253 I C 2.189 178.135 176.117 -0.285 0.000 1.119 253 I CA 0.819 61.644 61.300 -0.792 0.000 1.417 253 I CB -0.185 37.301 38.000 -0.856 0.000 1.078 253 I HN -0.088 nan 8.210 nan 0.000 0.421 254 V N 0.918 120.777 119.914 -0.091 0.000 2.358 254 V HA -0.256 3.863 4.120 -0.000 0.000 0.246 254 V C 2.179 178.320 176.094 0.077 0.000 1.047 254 V CA 2.146 64.457 62.300 0.018 0.000 1.035 254 V CB -0.901 31.019 31.823 0.162 0.000 0.658 254 V HN 0.387 nan 8.190 nan 0.000 0.452 255 D N -0.495 119.994 120.400 0.148 0.000 2.117 255 D HA -0.178 4.461 4.640 -0.000 0.000 0.197 255 D C 1.872 178.254 176.300 0.137 0.000 0.987 255 D CA 1.277 55.370 54.000 0.155 0.000 0.829 255 D CB -0.367 40.542 40.800 0.182 0.000 0.961 255 D HN 0.439 nan 8.370 nan 0.000 0.460 256 F N 1.542 121.493 119.950 0.002 0.000 2.095 256 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 256 F C 2.263 178.066 175.800 0.005 0.000 1.104 256 F CA 2.016 60.032 58.000 0.026 0.000 1.232 256 F CB -0.430 38.593 39.000 0.038 0.000 0.987 256 F HN -0.019 nan 8.300 nan 0.000 0.475 257 G N -0.980 107.842 108.800 0.038 0.000 2.418 257 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.217 257 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.217 257 G C 1.636 176.585 174.900 0.082 0.000 1.158 257 G CA 1.356 46.423 45.100 -0.055 0.000 0.771 257 G HN 0.388 nan 8.290 nan 0.000 0.545 258 T N 1.082 115.703 114.554 0.112 0.000 2.684 258 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 258 T C 2.261 177.024 174.700 0.105 0.000 1.036 258 T CA 1.497 63.688 62.100 0.152 0.000 1.148 258 T CB -0.148 68.767 68.868 0.079 0.000 0.863 258 T HN 0.229 nan 8.240 nan 0.000 0.436 259 E N -0.140 120.061 120.200 0.001 0.000 2.106 259 E HA -0.095 4.254 4.350 -0.000 0.000 0.192 259 E C 1.802 178.340 176.600 -0.104 0.000 0.984 259 E CA 0.669 57.032 56.400 -0.060 0.000 0.806 259 E CB -0.394 29.244 29.700 -0.104 0.000 0.750 259 E HN 0.667 nan 8.360 nan 0.000 0.458 260 W N 0.670 121.736 121.300 -0.390 0.000 2.335 260 W HA -0.221 4.439 4.660 -0.001 0.000 0.311 260 W C 1.932 178.294 176.519 -0.261 0.000 1.213 260 W CA 1.472 58.547 57.345 -0.450 0.000 1.274 260 W CB -0.408 28.668 29.460 -0.640 0.000 1.148 260 W HN -0.045 nan 8.180 nan 0.000 0.498 261 F N 0.427 120.489 119.950 0.186 0.000 2.134 261 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 261 F C 2.505 178.262 175.800 -0.073 0.000 1.097 261 F CA 1.875 59.929 58.000 0.090 0.000 1.264 261 F CB -1.128 37.977 39.000 0.175 0.000 1.001 261 F HN -0.197 nan 8.300 nan 0.000 0.479 262 R N -0.227 120.340 120.500 0.112 0.000 2.096 262 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 262 R C 2.256 178.514 176.300 -0.069 0.000 1.127 262 R CA 1.312 57.423 56.100 0.018 0.000 0.968 262 R CB -0.350 29.955 30.300 0.008 0.000 0.861 262 R HN 0.025 nan 8.270 nan 0.000 0.440 263 K N 0.447 120.753 120.400 -0.158 0.000 2.366 263 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 263 K C 0.242 176.682 176.600 -0.267 0.000 1.044 263 K CA 0.242 56.401 56.287 -0.213 0.000 0.973 263 K CB -0.211 32.127 32.500 -0.270 0.000 0.767 263 K HN 0.250 nan 8.250 nan 0.000 0.475 264 K N 0.000 120.209 120.400 -0.318 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.090 56.287 -0.328 0.000 0.838 264 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543