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 1g8y_1_F DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.438 177.584 -0.244 0.000 1.274 2 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 2 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 3 T N -0.887 113.426 114.554 -0.401 0.000 2.907 3 T HA 0.947 5.297 4.350 0.000 0.000 0.290 3 T C -0.752 173.527 174.700 -0.701 0.000 1.066 3 T CA -0.684 61.185 62.100 -0.385 0.000 1.012 3 T CB 1.663 70.434 68.868 -0.162 0.000 1.184 3 T HN 0.871 nan 8.240 nan 0.000 0.522 4 H N -0.013 119.054 119.070 -0.006 0.000 2.996 4 H HA 0.424 4.980 4.556 0.000 0.000 0.368 4 H C -0.874 174.445 175.328 -0.014 0.000 1.185 4 H CA -1.021 55.020 56.048 -0.012 0.000 1.160 4 H CB 2.160 31.914 29.762 -0.014 0.000 1.820 4 H HN 0.810 nan 8.280 nan 0.000 0.547 5 K N 1.070 121.527 120.400 0.094 0.000 2.126 5 K HA 0.459 4.779 4.320 0.000 0.000 0.257 5 K C -2.597 174.027 176.600 0.040 0.000 1.007 5 K CA -1.477 54.837 56.287 0.045 0.000 0.928 5 K CB -0.145 32.367 32.500 0.019 0.000 1.013 5 K HN 0.137 nan 8.250 nan 0.000 0.473 6 P HA -0.005 nan 4.420 nan 0.000 0.266 6 P C -0.503 176.785 177.300 -0.019 0.000 1.193 6 P CA -0.174 62.925 63.100 -0.001 0.000 0.770 6 P CB 0.291 31.986 31.700 -0.007 0.000 0.836 7 I N 2.730 123.277 120.570 -0.038 0.000 2.556 7 I HA -0.005 4.165 4.170 0.000 0.000 0.284 7 I C 0.947 177.017 176.117 -0.077 0.000 1.114 7 I CA 0.095 61.357 61.300 -0.063 0.000 1.418 7 I CB -0.248 37.701 38.000 -0.086 0.000 1.394 7 I HN 0.401 nan 8.210 nan 0.000 0.552 8 N N 7.176 125.828 118.700 -0.079 0.000 2.439 8 N HA 0.151 4.891 4.740 0.000 0.000 0.243 8 N C 0.975 176.397 175.510 -0.147 0.000 1.088 8 N CA -0.051 52.947 53.050 -0.085 0.000 0.940 8 N CB 0.644 39.096 38.487 -0.059 0.000 1.180 8 N HN 0.492 nan 8.380 nan 0.000 0.505 9 I N 2.470 122.922 120.570 -0.197 0.000 2.226 9 I HA -0.271 3.899 4.170 0.000 0.000 0.245 9 I C 1.710 177.535 176.117 -0.486 0.000 1.100 9 I CA 0.597 61.662 61.300 -0.392 0.000 1.374 9 I CB 0.044 37.815 38.000 -0.383 0.000 1.057 9 I HN 0.434 nan 8.210 nan 0.000 0.413 10 L N 0.720 121.821 121.223 -0.203 0.000 2.056 10 L HA -0.205 4.135 4.340 0.000 0.000 0.207 10 L C 2.505 179.374 176.870 -0.001 0.000 1.078 10 L CA 1.823 56.648 54.840 -0.025 0.000 0.749 10 L CB -1.030 41.047 42.059 0.031 0.000 0.901 10 L HN 0.243 nan 8.230 nan 0.000 0.433 11 E N -0.344 119.830 120.200 -0.044 0.000 2.150 11 E HA -0.151 4.199 4.350 0.000 0.000 0.193 11 E C 2.101 178.687 176.600 -0.023 0.000 0.985 11 E CA 1.338 57.727 56.400 -0.019 0.000 0.814 11 E CB -0.115 29.567 29.700 -0.029 0.000 0.752 11 E HN 0.369 nan 8.360 nan 0.000 0.466 12 A N -0.381 122.382 122.820 -0.095 0.000 1.968 12 A HA -0.017 4.303 4.320 0.000 0.000 0.217 12 A C 2.101 179.711 177.584 0.043 0.000 1.169 12 A CA 0.907 52.896 52.037 -0.080 0.000 0.638 12 A CB -0.787 18.106 19.000 -0.178 0.000 0.812 12 A HN 0.417 nan 8.150 nan 0.000 0.446 13 F N -0.171 119.779 119.950 0.001 0.000 2.163 13 F HA -0.087 4.440 4.527 0.000 0.000 0.297 13 F C 2.787 178.589 175.800 0.003 0.000 1.094 13 F CA 0.340 58.341 58.000 0.003 0.000 1.290 13 F CB -0.057 38.945 39.000 0.003 0.000 1.017 13 F HN 0.331 nan 8.300 nan 0.000 0.483 14 A N 0.719 123.661 122.820 0.204 0.000 1.819 14 A HA 0.183 4.503 4.320 0.000 0.000 0.215 14 A C 1.359 178.987 177.584 0.073 0.000 1.226 14 A CA 0.691 52.794 52.037 0.110 0.000 0.608 14 A CB -1.286 17.762 19.000 0.080 0.000 0.877 14 A HN 0.162 nan 8.150 nan 0.000 0.452 15 A N -0.036 122.815 122.820 0.052 0.000 2.524 15 A HA 0.494 4.814 4.320 0.000 0.000 0.250 15 A C 0.602 178.207 177.584 0.036 0.000 1.078 15 A CA 0.185 52.242 52.037 0.034 0.000 0.761 15 A CB -0.727 18.285 19.000 0.019 0.000 1.012 15 A HN 1.551 nan 8.150 nan 0.000 0.500 16 A N 5.253 128.092 122.820 0.032 0.000 2.491 16 A HA 0.507 4.827 4.320 0.000 0.000 0.261 16 A C -1.847 175.748 177.584 0.019 0.000 1.101 16 A CA -0.899 51.157 52.037 0.031 0.000 0.772 16 A CB -0.702 18.314 19.000 0.027 0.000 1.043 16 A HN 0.711 nan 8.150 nan 0.000 0.501 17 P HA 0.327 nan 4.420 nan 0.000 0.270 17 P C -2.335 174.959 177.300 -0.009 0.000 1.223 17 P CA -0.756 62.342 63.100 -0.004 0.000 0.785 17 P CB -0.283 31.410 31.700 -0.013 0.000 0.923 18 P HA 0.157 nan 4.420 nan 0.000 0.268 18 P C -2.259 175.022 177.300 -0.032 0.000 1.208 18 P CA -0.642 62.443 63.100 -0.025 0.000 0.777 18 P CB -0.974 30.703 31.700 -0.037 0.000 0.875 19 P HA 0.018 nan 4.420 nan 0.000 0.267 19 P C -0.515 176.737 177.300 -0.080 0.000 1.200 19 P CA -0.180 62.914 63.100 -0.009 0.000 0.772 19 P CB 0.244 31.960 31.700 0.027 0.000 0.855 20 L N 2.933 124.078 121.223 -0.130 0.000 2.499 20 L HA 0.039 4.379 4.340 0.000 0.000 0.273 20 L C 0.517 177.091 176.870 -0.494 0.000 1.195 20 L CA 0.394 55.010 54.840 -0.373 0.000 0.882 20 L CB -0.622 41.120 42.059 -0.528 0.000 1.133 20 L HN 0.349 nan 8.230 nan 0.000 0.483 21 D N 3.632 123.769 120.400 -0.438 0.000 2.365 21 D HA 0.103 4.743 4.640 0.000 0.000 0.237 21 D C -1.088 174.967 176.300 -0.407 0.000 1.190 21 D CA 0.011 53.828 54.000 -0.306 0.000 0.867 21 D CB -0.081 40.605 40.800 -0.191 0.000 1.050 21 D HN 0.242 nan 8.370 nan 0.000 0.491 22 Y N 2.907 123.164 120.300 -0.071 0.000 2.341 22 Y HA 0.185 4.735 4.550 0.000 0.000 0.340 22 Y C 1.262 177.092 175.900 -0.115 0.000 0.997 22 Y CA -0.676 57.369 58.100 -0.092 0.000 1.149 22 Y CB 1.830 40.260 38.460 -0.050 0.000 1.171 22 Y HN 0.238 nan 8.280 nan 0.000 0.494 23 V N 5.063 124.950 119.914 -0.045 0.000 2.535 23 V HA 0.087 4.207 4.120 0.000 0.000 0.246 23 V C 0.198 176.219 176.094 -0.122 0.000 1.045 23 V CA 1.348 63.585 62.300 -0.104 0.000 1.058 23 V CB -0.069 31.653 31.823 -0.168 0.000 0.689 23 V HN 0.648 nan 8.190 nan 0.000 0.461 24 L N -0.594 120.520 121.223 -0.182 0.000 2.359 24 L HA 0.497 4.837 4.340 0.000 0.000 0.256 24 L C -2.628 174.175 176.870 -0.111 0.000 1.026 24 L CA -2.171 52.553 54.840 -0.195 0.000 0.828 24 L CB 2.177 43.993 42.059 -0.404 0.000 1.406 24 L HN -0.109 nan 8.230 nan 0.000 0.413 25 P HA 0.032 nan 4.420 nan 0.000 0.255 25 P C -0.463 176.899 177.300 0.104 0.000 1.173 25 P CA 0.804 63.844 63.100 -0.099 0.000 0.780 25 P CB 0.012 31.442 31.700 -0.449 0.000 0.758 26 N N -0.200 118.490 118.700 -0.017 0.000 2.909 26 N HA -0.213 4.527 4.740 0.000 0.000 0.242 26 N C -0.100 175.697 175.510 0.477 0.000 0.975 26 N CA 0.699 53.886 53.050 0.228 0.000 0.921 26 N CB -1.338 37.338 38.487 0.315 0.000 1.112 26 N HN 0.433 nan 8.380 nan 0.000 0.581 27 M N 1.616 121.286 119.600 0.117 0.000 2.101 27 M HA 0.343 4.823 4.480 0.000 0.000 0.340 27 M C -0.653 175.617 176.300 -0.050 0.000 1.057 27 M CA -0.756 54.358 55.300 -0.310 0.000 0.984 27 M CB 0.987 32.798 32.600 -1.314 0.000 1.560 27 M HN -0.143 nan 8.290 nan 0.000 0.435 28 V N 4.976 124.860 119.914 -0.049 0.000 2.521 28 V HA 0.213 4.333 4.120 0.000 0.000 0.286 28 V C 0.764 176.732 176.094 -0.211 0.000 1.034 28 V CA -0.485 61.671 62.300 -0.239 0.000 1.045 28 V CB 0.534 32.166 31.823 -0.318 0.000 0.974 28 V HN 0.960 nan 8.190 nan 0.000 0.480 29 A N 4.322 127.010 122.820 -0.221 0.000 2.565 29 A HA 0.471 4.791 4.320 0.000 0.000 0.237 29 A C 1.508 179.011 177.584 -0.136 0.000 1.053 29 A CA 0.649 52.587 52.037 -0.165 0.000 0.755 29 A CB -0.430 18.482 19.000 -0.146 0.000 0.980 29 A HN 2.227 nan 8.150 nan 0.000 0.506 30 G N 1.195 109.933 108.800 -0.102 0.000 2.159 30 G HA2 -0.077 3.883 3.960 0.000 0.000 0.227 30 G HA3 -0.077 3.883 3.960 0.000 0.000 0.227 30 G C 0.416 175.290 174.900 -0.044 0.000 0.986 30 G CA 0.991 46.051 45.100 -0.065 0.000 0.651 30 G HN 2.187 nan 8.290 nan 0.000 0.523 31 T N -2.845 111.674 114.554 -0.058 0.000 2.807 31 T HA 0.792 5.142 4.350 0.000 0.000 0.277 31 T C -0.273 174.420 174.700 -0.012 0.000 1.006 31 T CA -0.369 61.720 62.100 -0.018 0.000 1.006 31 T CB 2.679 71.544 68.868 -0.005 0.000 1.274 31 T HN 0.825 nan 8.240 nan 0.000 0.569 32 V N 0.387 120.325 119.914 0.039 0.000 2.513 32 V HA 0.805 4.925 4.120 0.000 0.000 0.299 32 V C 0.671 176.812 176.094 0.079 0.000 1.035 32 V CA -0.234 62.109 62.300 0.071 0.000 0.889 32 V CB 1.164 33.074 31.823 0.145 0.000 0.988 32 V HN 1.325 nan 8.190 nan 0.000 0.440 33 G N 2.224 111.036 108.800 0.021 0.000 2.680 33 G HA2 0.846 4.806 3.960 0.000 0.000 0.290 33 G HA3 0.846 4.806 3.960 0.000 0.000 0.290 33 G C -1.327 173.434 174.900 -0.233 0.000 1.355 33 G CA -0.303 44.856 45.100 0.098 0.000 0.903 33 G HN 1.089 nan 8.290 nan 0.000 0.474 34 A N -0.463 122.259 122.820 -0.163 0.000 2.435 34 A HA 0.738 5.058 4.320 0.000 0.000 0.304 34 A C -1.579 175.925 177.584 -0.132 0.000 1.064 34 A CA -0.609 51.073 52.037 -0.591 0.000 0.727 34 A CB 1.989 20.511 19.000 -0.797 0.000 1.284 34 A HN 1.441 nan 8.150 nan 0.000 0.415 35 L N 3.012 124.184 121.223 -0.085 0.000 2.316 35 L HA 0.699 5.039 4.340 0.000 0.000 0.280 35 L C -1.077 175.844 176.870 0.085 0.000 1.006 35 L CA -0.303 54.572 54.840 0.060 0.000 0.836 35 L CB 1.197 43.330 42.059 0.123 0.000 1.221 35 L HN 0.433 nan 8.230 nan 0.000 0.418 36 V N 3.976 123.954 119.914 0.107 0.000 2.769 36 V HA 0.944 5.064 4.120 0.000 0.000 0.312 36 V C -0.010 176.189 176.094 0.175 0.000 1.058 36 V CA -0.206 62.195 62.300 0.169 0.000 0.952 36 V CB 1.687 33.622 31.823 0.186 0.000 1.019 36 V HN 0.945 nan 8.190 nan 0.000 0.445 37 S N 3.996 119.793 115.700 0.161 0.000 2.686 37 S HA 0.486 4.956 4.470 0.000 0.000 0.273 37 S C -3.308 171.382 174.600 0.149 0.000 1.060 37 S CA -0.743 57.553 58.200 0.160 0.000 0.845 37 S CB 2.055 65.358 63.200 0.171 0.000 1.086 37 S HN 0.430 nan 8.310 nan 0.000 0.461 38 P HA 0.323 nan 4.420 nan 0.000 0.278 38 P C 1.230 178.591 177.300 0.102 0.000 1.238 38 P CA 0.309 63.464 63.100 0.092 0.000 0.794 38 P CB 0.463 32.201 31.700 0.064 0.000 0.955 39 G N 2.844 111.651 108.800 0.011 0.000 2.869 39 G HA2 -0.262 3.698 3.960 0.000 0.000 0.240 39 G HA3 -0.262 3.698 3.960 0.000 0.000 0.240 39 G C 0.730 175.634 174.900 0.007 0.000 1.143 39 G CA 1.172 46.192 45.100 -0.132 0.000 0.749 39 G HN 0.760 nan 8.290 nan 0.000 0.646 40 G N -1.824 106.987 108.800 0.018 0.000 2.522 40 G HA2 0.691 4.651 3.960 0.000 0.000 0.318 40 G HA3 0.691 4.651 3.960 0.000 0.000 0.318 40 G C 0.091 175.031 174.900 0.068 0.000 1.192 40 G CA 0.580 45.704 45.100 0.040 0.000 0.988 40 G HN 1.185 nan 8.290 nan 0.000 0.480 41 A N 1.355 124.226 122.820 0.085 0.000 2.604 41 A HA 0.558 4.878 4.320 0.000 0.000 0.157 41 A C 1.261 178.900 177.584 0.090 0.000 1.680 41 A CA 0.800 52.898 52.037 0.102 0.000 1.227 41 A CB -0.174 18.902 19.000 0.128 0.000 1.493 41 A HN 2.282 nan 8.150 nan 0.000 0.453 42 G N 0.390 109.235 108.800 0.076 0.000 2.155 42 G HA2 -0.174 3.786 3.960 0.000 0.000 0.135 42 G HA3 -0.174 3.786 3.960 0.000 0.000 0.135 42 G C 0.680 175.605 174.900 0.041 0.000 1.023 42 G CA 0.604 45.730 45.100 0.045 0.000 0.688 42 G HN 0.361 nan 8.290 nan 0.000 0.499 43 K N 0.473 120.921 120.400 0.080 0.000 2.001 43 K HA -0.129 4.191 4.320 0.000 0.000 0.214 43 K C 2.651 179.277 176.600 0.043 0.000 1.050 43 K CA 1.907 58.239 56.287 0.075 0.000 0.934 43 K CB -0.331 32.234 32.500 0.108 0.000 0.718 43 K HN 0.325 nan 8.250 nan 0.000 0.443 44 S N 0.990 116.737 115.700 0.078 0.000 2.374 44 S HA -0.220 4.250 4.470 0.000 0.000 0.227 44 S C 1.856 176.452 174.600 -0.006 0.000 1.037 44 S CA 1.829 60.087 58.200 0.096 0.000 1.024 44 S CB -0.213 63.073 63.200 0.143 0.000 0.861 44 S HN 0.270 nan 8.310 nan 0.000 0.456 45 M N 1.210 120.788 119.600 -0.036 0.000 2.156 45 M HA 0.123 4.603 4.480 0.000 0.000 0.264 45 M C 1.810 178.000 176.300 -0.184 0.000 1.067 45 M CA 1.172 56.411 55.300 -0.102 0.000 1.131 45 M CB -0.630 31.917 32.600 -0.088 0.000 1.368 45 M HN 0.277 nan 8.290 nan 0.000 0.416 46 L N 0.584 121.698 121.223 -0.181 0.000 2.046 46 L HA 0.001 4.341 4.340 0.000 0.000 0.208 46 L C 2.271 178.978 176.870 -0.272 0.000 1.077 46 L CA 2.220 56.894 54.840 -0.278 0.000 0.747 46 L CB -1.177 40.726 42.059 -0.260 0.000 0.896 46 L HN 0.348 nan 8.230 nan 0.000 0.432 47 A N -0.785 121.913 122.820 -0.202 0.000 1.930 47 A HA -0.163 4.157 4.320 0.000 0.000 0.217 47 A C 2.206 179.562 177.584 -0.380 0.000 1.175 47 A CA 1.727 53.630 52.037 -0.222 0.000 0.627 47 A CB -0.927 18.004 19.000 -0.115 0.000 0.815 47 A HN 0.473 nan 8.150 nan 0.000 0.443 48 L N -0.115 120.840 121.223 -0.445 0.000 2.093 48 L HA -0.165 4.175 4.340 0.000 0.000 0.208 48 L C 2.395 179.074 176.870 -0.318 0.000 1.085 48 L CA 2.158 56.702 54.840 -0.493 0.000 0.755 48 L CB -0.685 41.159 42.059 -0.358 0.000 0.904 48 L HN 0.495 nan 8.230 nan 0.000 0.435 49 Q N -1.270 118.360 119.800 -0.284 0.000 2.123 49 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 49 Q C 2.047 177.903 176.000 -0.240 0.000 0.966 49 Q CA 0.976 56.623 55.803 -0.261 0.000 0.845 49 Q CB -0.116 28.433 28.738 -0.314 0.000 0.907 49 Q HN 0.361 nan 8.270 nan 0.000 0.439 50 L N 0.334 121.406 121.223 -0.253 0.000 2.056 50 L HA -0.105 4.235 4.340 0.000 0.000 0.207 50 L C 2.334 179.104 176.870 -0.167 0.000 1.078 50 L CA 1.802 56.521 54.840 -0.202 0.000 0.749 50 L CB -1.597 40.348 42.059 -0.190 0.000 0.901 50 L HN 0.154 nan 8.230 nan 0.000 0.433 51 A N -0.455 122.248 122.820 -0.194 0.000 1.902 51 A HA -0.127 4.193 4.320 0.000 0.000 0.217 51 A C 2.479 179.987 177.584 -0.128 0.000 1.181 51 A CA 1.757 53.698 52.037 -0.161 0.000 0.623 51 A CB -0.691 18.177 19.000 -0.219 0.000 0.818 51 A HN 0.382 nan 8.150 nan 0.000 0.443 52 A N -0.914 121.819 122.820 -0.145 0.000 1.969 52 A HA -0.186 4.134 4.320 0.000 0.000 0.218 52 A C 2.180 179.710 177.584 -0.091 0.000 1.169 52 A CA 1.731 53.704 52.037 -0.107 0.000 0.635 52 A CB -0.495 18.436 19.000 -0.114 0.000 0.810 52 A HN 0.688 nan 8.150 nan 0.000 0.445 53 Q N -0.291 119.446 119.800 -0.105 0.000 2.016 53 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 53 Q C 1.936 177.897 176.000 -0.066 0.000 0.978 53 Q CA 1.658 57.411 55.803 -0.084 0.000 0.833 53 Q CB -0.221 28.461 28.738 -0.094 0.000 0.895 53 Q HN 0.686 nan 8.270 nan 0.000 0.427 54 I N 0.879 121.405 120.570 -0.073 0.000 2.361 54 I HA -0.219 3.951 4.170 0.000 0.000 0.251 54 I C 2.343 178.431 176.117 -0.049 0.000 1.133 54 I CA 0.834 62.098 61.300 -0.060 0.000 1.413 54 I CB -0.347 37.611 38.000 -0.070 0.000 1.073 54 I HN 0.248 nan 8.210 nan 0.000 0.424 55 A N 0.229 123.019 122.820 -0.050 0.000 2.067 55 A HA 0.067 4.387 4.320 0.000 0.000 0.219 55 A C 1.970 179.535 177.584 -0.031 0.000 1.158 55 A CA 1.630 53.645 52.037 -0.037 0.000 0.661 55 A CB -0.507 18.473 19.000 -0.034 0.000 0.801 55 A HN 0.568 nan 8.150 nan 0.000 0.452 56 G N -3.220 105.559 108.800 -0.035 0.000 2.559 56 G HA2 0.182 4.142 3.960 0.000 0.000 0.202 56 G HA3 0.182 4.142 3.960 0.000 0.000 0.202 56 G C 0.635 175.517 174.900 -0.031 0.000 0.992 56 G CA 0.138 45.221 45.100 -0.029 0.000 0.764 56 G HN 1.107 nan 8.290 nan 0.000 0.525 57 G N 0.226 109.002 108.800 -0.040 0.000 2.588 57 G HA2 0.581 4.541 3.960 0.000 0.000 0.278 57 G HA3 0.581 4.541 3.960 0.000 0.000 0.278 57 G C -2.331 172.544 174.900 -0.042 0.000 1.307 57 G CA -0.861 44.213 45.100 -0.043 0.000 1.016 57 G HN 0.160 nan 8.290 nan 0.000 0.503 58 P HA 0.161 nan 4.420 nan 0.000 0.275 58 P C -0.668 176.602 177.300 -0.051 0.000 1.228 58 P CA -0.281 62.797 63.100 -0.037 0.000 0.786 58 P CB 0.937 32.618 31.700 -0.032 0.000 0.927 59 D N 2.484 122.863 120.400 -0.035 0.000 2.608 59 D HA 0.041 4.681 4.640 0.000 0.000 0.224 59 D C 0.877 177.152 176.300 -0.042 0.000 1.123 59 D CA 0.179 54.158 54.000 -0.035 0.000 1.030 59 D CB -0.744 40.054 40.800 -0.002 0.000 1.093 59 D HN 0.220 nan 8.370 nan 0.000 0.497 60 L N 1.113 122.283 121.223 -0.088 0.000 2.201 60 L HA -0.082 4.258 4.340 0.000 0.000 0.212 60 L C 1.970 178.764 176.870 -0.127 0.000 1.105 60 L CA 0.586 55.358 54.840 -0.114 0.000 0.775 60 L CB -0.150 41.798 42.059 -0.186 0.000 0.913 60 L HN 0.417 nan 8.230 nan 0.000 0.440 61 L N -0.618 120.514 121.223 -0.151 0.000 2.554 61 L HA -0.014 4.326 4.340 0.000 0.000 0.226 61 L C 0.838 177.802 176.870 0.155 0.000 1.137 61 L CA 0.226 54.983 54.840 -0.138 0.000 0.863 61 L CB -0.297 41.572 42.059 -0.318 0.000 0.985 61 L HN 0.292 nan 8.230 nan 0.000 0.451 62 E N -0.490 119.764 120.200 0.090 0.000 2.971 62 E HA -0.224 4.126 4.350 0.000 0.000 0.271 62 E C 0.419 177.126 176.600 0.178 0.000 1.053 62 E CA 0.592 57.065 56.400 0.122 0.000 0.817 62 E CB -1.739 28.036 29.700 0.125 0.000 1.410 62 E HN 0.482 nan 8.360 nan 0.000 0.445 63 V N -2.265 117.784 119.914 0.225 0.000 3.441 63 V HA 0.509 4.629 4.120 0.000 0.000 0.300 63 V C 1.329 177.557 176.094 0.223 0.000 1.091 63 V CA 0.012 62.518 62.300 0.344 0.000 1.099 63 V CB 0.994 33.027 31.823 0.349 0.000 1.138 63 V HN 0.126 nan 8.190 nan 0.000 0.471 64 G N 0.188 109.142 108.800 0.257 0.000 2.562 64 G HA2 0.215 4.175 3.960 0.000 0.000 0.233 64 G HA3 0.215 4.175 3.960 0.000 0.000 0.233 64 G C -0.087 174.865 174.900 0.086 0.000 1.266 64 G CA -0.051 45.137 45.100 0.148 0.000 0.852 64 G HN 1.060 nan 8.290 nan 0.000 0.581 65 E N -0.531 119.706 120.200 0.061 0.000 2.414 65 E HA 0.261 4.611 4.350 0.000 0.000 0.263 65 E C 0.020 176.639 176.600 0.032 0.000 1.000 65 E CA 0.272 56.694 56.400 0.037 0.000 0.914 65 E CB 0.388 30.107 29.700 0.031 0.000 0.948 65 E HN 0.312 nan 8.360 nan 0.000 0.444 66 L N 5.674 126.906 121.223 0.015 0.000 2.354 66 L HA 0.506 4.846 4.340 0.000 0.000 0.269 66 L C -2.048 174.822 176.870 0.000 0.000 1.005 66 L CA -2.431 52.415 54.840 0.009 0.000 0.819 66 L CB 1.847 43.901 42.059 -0.008 0.000 1.311 66 L HN 0.514 nan 8.230 nan 0.000 0.423 67 P HA 0.075 nan 4.420 nan 0.000 0.265 67 P C -0.518 176.770 177.300 -0.020 0.000 1.193 67 P CA -0.188 62.908 63.100 -0.006 0.000 0.765 67 P CB 0.472 32.169 31.700 -0.006 0.000 0.823 68 T N -0.169 114.373 114.554 -0.020 0.000 2.927 68 T HA 0.788 5.138 4.350 0.000 0.000 0.281 68 T C 0.191 174.875 174.700 -0.027 0.000 0.998 68 T CA -0.489 61.596 62.100 -0.025 0.000 1.019 68 T CB 1.555 70.410 68.868 -0.022 0.000 1.061 68 T HN 0.607 nan 8.240 nan 0.000 0.518 69 G N 0.672 109.454 108.800 -0.029 0.000 2.387 69 G HA2 0.519 4.479 3.960 0.000 0.000 0.294 69 G HA3 0.519 4.479 3.960 0.000 0.000 0.294 69 G C -3.513 171.371 174.900 -0.026 0.000 1.509 69 G CA -1.163 43.920 45.100 -0.028 0.000 0.806 69 G HN 0.654 nan 8.290 nan 0.000 0.546 70 P HA 0.383 nan 4.420 nan 0.000 0.266 70 P C -0.416 176.875 177.300 -0.015 0.000 1.195 70 P CA -0.123 62.968 63.100 -0.014 0.000 0.768 70 P CB 1.197 32.891 31.700 -0.011 0.000 0.838 71 V N 4.779 124.689 119.914 -0.006 0.000 2.789 71 V HA 0.475 4.595 4.120 0.000 0.000 0.311 71 V C -0.132 175.981 176.094 0.031 0.000 1.073 71 V CA -0.674 61.626 62.300 0.001 0.000 0.921 71 V CB 2.312 34.126 31.823 -0.015 0.000 1.009 71 V HN 0.459 nan 8.190 nan 0.000 0.426 72 I N 3.976 124.575 120.570 0.048 0.000 2.436 72 I HA 0.569 4.739 4.170 0.000 0.000 0.289 72 I C -1.824 174.383 176.117 0.151 0.000 1.010 72 I CA -0.742 60.608 61.300 0.083 0.000 1.098 72 I CB 1.558 39.592 38.000 0.056 0.000 1.266 72 I HN 0.767 nan 8.210 nan 0.000 0.434 73 Y N 7.942 128.254 120.300 0.018 0.000 2.341 73 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 73 Y C -1.517 174.419 175.900 0.060 0.000 0.965 73 Y CA -1.260 56.854 58.100 0.024 0.000 1.108 73 Y CB 1.345 39.815 38.460 0.017 0.000 1.180 73 Y HN 0.424 nan 8.280 nan 0.000 0.458 74 L N 9.747 130.835 121.223 -0.224 0.000 2.387 74 L HA 0.399 4.739 4.340 0.000 0.000 0.259 74 L C -2.532 174.155 176.870 -0.306 0.000 1.050 74 L CA -1.831 52.908 54.840 -0.169 0.000 0.922 74 L CB 1.059 43.192 42.059 0.123 0.000 1.280 74 L HN 0.491 nan 8.230 nan 0.000 0.449 75 P HA 0.182 nan 4.420 nan 0.000 0.287 75 P C 0.062 177.277 177.300 -0.142 0.000 1.307 75 P CA -0.258 62.606 63.100 -0.395 0.000 0.777 75 P CB 2.092 33.516 31.700 -0.461 0.000 0.883 76 A N 3.253 126.038 122.820 -0.058 0.000 2.470 76 A HA 0.181 4.501 4.320 0.000 0.000 0.251 76 A C 1.215 178.746 177.584 -0.087 0.000 1.245 76 A CA 0.141 52.103 52.037 -0.125 0.000 0.932 76 A CB -0.095 18.727 19.000 -0.296 0.000 1.037 76 A HN 0.511 nan 8.150 nan 0.000 0.522 77 E N -0.190 119.991 120.200 -0.030 0.000 2.606 77 E HA 0.071 4.421 4.350 0.000 0.000 0.224 77 E C -0.978 175.623 176.600 0.003 0.000 0.930 77 E CA -0.197 56.203 56.400 0.000 0.000 1.125 77 E CB 0.621 30.361 29.700 0.066 0.000 1.123 77 E HN 0.334 nan 8.360 nan 0.000 0.522 78 D N 1.975 122.371 120.400 -0.007 0.000 2.192 78 D HA 0.252 4.892 4.640 0.000 0.000 0.246 78 D C -2.488 173.790 176.300 -0.037 0.000 1.042 78 D CA -1.949 52.047 54.000 -0.008 0.000 0.847 78 D CB 1.584 42.394 40.800 0.017 0.000 1.186 78 D HN -0.151 nan 8.370 nan 0.000 0.461 79 P HA 0.145 nan 4.420 nan 0.000 0.271 79 P C -1.921 175.318 177.300 -0.102 0.000 1.218 79 P CA -1.077 61.986 63.100 -0.061 0.000 0.780 79 P CB 0.356 32.024 31.700 -0.053 0.000 0.901 80 P HA -0.252 nan 4.420 nan 0.000 0.216 80 P C 1.479 178.448 177.300 -0.553 0.000 1.157 80 P CA 2.241 65.179 63.100 -0.269 0.000 0.880 80 P CB -0.643 30.948 31.700 -0.183 0.000 0.791 81 T N -2.578 111.759 114.554 -0.362 0.000 2.778 81 T HA -0.189 4.161 4.350 0.000 0.000 0.269 81 T C 1.876 176.561 174.700 -0.024 0.000 1.050 81 T CA 1.455 63.432 62.100 -0.206 0.000 1.137 81 T CB -1.261 67.619 68.868 0.020 0.000 0.860 81 T HN 0.063 nan 8.240 nan 0.000 0.468 82 A N 1.423 124.210 122.820 -0.054 0.000 2.014 82 A HA 0.181 4.501 4.320 0.000 0.000 0.218 82 A C 2.363 179.989 177.584 0.070 0.000 1.163 82 A CA 0.856 52.901 52.037 0.014 0.000 0.652 82 A CB -0.529 18.460 19.000 -0.019 0.000 0.808 82 A HN 0.507 nan 8.150 nan 0.000 0.449 83 I N -0.215 120.350 120.570 -0.008 0.000 2.315 83 I HA -0.208 3.962 4.170 0.000 0.000 0.248 83 I C 2.127 178.346 176.117 0.170 0.000 1.117 83 I CA 1.506 62.848 61.300 0.070 0.000 1.404 83 I CB -1.845 36.179 38.000 0.041 0.000 1.071 83 I HN 0.510 nan 8.210 nan 0.000 0.419 84 H N -0.559 118.586 119.070 0.125 0.000 2.353 84 H HA -0.147 4.409 4.556 0.000 0.000 0.300 84 H C 2.284 177.658 175.328 0.078 0.000 1.090 84 H CA 1.219 57.320 56.048 0.088 0.000 1.327 84 H CB -0.009 29.788 29.762 0.059 0.000 1.383 84 H HN 0.410 nan 8.280 nan 0.000 0.508 85 H N 0.674 119.851 119.070 0.177 0.000 2.357 85 H HA -0.022 4.534 4.556 0.000 0.000 0.301 85 H C 2.328 177.733 175.328 0.129 0.000 1.082 85 H CA 0.938 57.066 56.048 0.133 0.000 1.342 85 H CB 0.217 30.024 29.762 0.075 0.000 1.389 85 H HN 0.341 nan 8.280 nan 0.000 0.511 86 R N 0.383 121.010 120.500 0.212 0.000 2.081 86 R HA -0.088 4.252 4.340 0.000 0.000 0.235 86 R C 2.570 178.926 176.300 0.094 0.000 1.131 86 R CA 0.773 56.947 56.100 0.124 0.000 0.960 86 R CB -0.235 30.118 30.300 0.089 0.000 0.856 86 R HN 0.240 nan 8.270 nan 0.000 0.436 87 L N -0.868 120.423 121.223 0.114 0.000 2.056 87 L HA -0.185 4.155 4.340 0.000 0.000 0.207 87 L C 2.526 179.430 176.870 0.056 0.000 1.078 87 L CA 1.422 56.308 54.840 0.075 0.000 0.749 87 L CB -0.480 41.638 42.059 0.100 0.000 0.901 87 L HN 0.242 nan 8.230 nan 0.000 0.433 88 H N -0.190 118.890 119.070 0.016 0.000 2.353 88 H HA -0.153 4.403 4.556 0.000 0.000 0.300 88 H C 2.117 177.453 175.328 0.014 0.000 1.090 88 H CA 1.634 57.674 56.048 -0.014 0.000 1.327 88 H CB 0.138 29.856 29.762 -0.074 0.000 1.383 88 H HN 0.312 nan 8.280 nan 0.000 0.508 89 A N 0.306 123.188 122.820 0.103 0.000 1.898 89 A HA -0.097 4.223 4.320 0.000 0.000 0.216 89 A C 2.342 179.978 177.584 0.086 0.000 1.181 89 A CA 1.441 53.538 52.037 0.099 0.000 0.620 89 A CB -0.850 18.229 19.000 0.131 0.000 0.819 89 A HN 0.474 nan 8.150 nan 0.000 0.442 90 L N 0.316 121.561 121.223 0.037 0.000 2.046 90 L HA -0.017 4.323 4.340 0.000 0.000 0.208 90 L C 2.353 179.244 176.870 0.035 0.000 1.077 90 L CA 2.285 57.135 54.840 0.016 0.000 0.747 90 L CB -1.084 40.945 42.059 -0.050 0.000 0.896 90 L HN 0.296 nan 8.230 nan 0.000 0.432 91 G N -0.924 107.845 108.800 -0.051 0.000 2.485 91 G HA2 -0.291 3.669 3.960 0.000 0.000 0.221 91 G HA3 -0.291 3.669 3.960 0.000 0.000 0.221 91 G C 1.533 176.370 174.900 -0.106 0.000 1.115 91 G CA 0.727 45.768 45.100 -0.098 0.000 0.751 91 G HN 0.652 nan 8.290 nan 0.000 0.567 92 A N -0.366 122.380 122.820 -0.123 0.000 2.172 92 A HA 0.025 4.345 4.320 0.000 0.000 0.216 92 A C 1.770 179.215 177.584 -0.232 0.000 1.154 92 A CA 0.915 52.843 52.037 -0.181 0.000 0.701 92 A CB -0.408 18.470 19.000 -0.204 0.000 0.789 92 A HN 0.561 nan 8.150 nan 0.000 0.465 93 H N -1.908 117.114 119.070 -0.081 0.000 2.549 93 H HA 0.328 4.884 4.556 0.000 0.000 0.279 93 H C -0.939 174.349 175.328 -0.067 0.000 1.018 93 H CA -0.082 55.924 56.048 -0.069 0.000 1.175 93 H CB 0.366 30.075 29.762 -0.090 0.000 1.485 93 H HN 0.246 nan 8.280 nan 0.000 0.543 94 L N 1.057 122.290 121.223 0.016 0.000 2.354 94 L HA 0.204 4.544 4.340 0.000 0.000 0.269 94 L C 0.640 177.494 176.870 -0.027 0.000 1.005 94 L CA -0.740 54.095 54.840 -0.008 0.000 0.819 94 L CB 1.942 43.990 42.059 -0.018 0.000 1.311 94 L HN 0.043 nan 8.230 nan 0.000 0.423 95 S N 0.760 116.448 115.700 -0.021 0.000 2.624 95 S HA 0.481 4.951 4.470 0.000 0.000 0.263 95 S C 1.286 175.872 174.600 -0.025 0.000 1.287 95 S CA -0.002 58.184 58.200 -0.023 0.000 0.990 95 S CB 0.965 64.155 63.200 -0.016 0.000 0.950 95 S HN 0.756 nan 8.310 nan 0.000 0.561 96 A N 0.822 123.628 122.820 -0.023 0.000 1.940 96 A HA -0.093 4.227 4.320 0.000 0.000 0.219 96 A C 1.973 179.546 177.584 -0.019 0.000 1.176 96 A CA 1.868 53.892 52.037 -0.022 0.000 0.631 96 A CB -1.157 17.832 19.000 -0.018 0.000 0.814 96 A HN 0.906 nan 8.150 nan 0.000 0.446 97 E N 0.254 120.444 120.200 -0.016 0.000 2.072 97 E HA -0.143 4.207 4.350 0.000 0.000 0.191 97 E C 1.925 178.515 176.600 -0.016 0.000 0.985 97 E CA 1.487 57.878 56.400 -0.014 0.000 0.801 97 E CB -0.256 29.437 29.700 -0.012 0.000 0.750 97 E HN 0.772 nan 8.360 nan 0.000 0.452 98 E N 0.496 120.685 120.200 -0.018 0.000 2.106 98 E HA -0.117 4.233 4.350 0.000 0.000 0.192 98 E C 2.138 178.723 176.600 -0.024 0.000 0.984 98 E CA 0.672 57.059 56.400 -0.021 0.000 0.806 98 E CB -0.099 29.588 29.700 -0.021 0.000 0.750 98 E HN 0.165 nan 8.360 nan 0.000 0.458 99 R N 0.625 121.110 120.500 -0.025 0.000 2.075 99 R HA -0.162 4.178 4.340 0.000 0.000 0.232 99 R C 2.433 178.720 176.300 -0.021 0.000 1.126 99 R CA 1.349 57.433 56.100 -0.027 0.000 0.963 99 R CB -0.191 30.091 30.300 -0.031 0.000 0.858 99 R HN 0.038 nan 8.270 nan 0.000 0.435 100 Q N 0.842 120.631 119.800 -0.018 0.000 2.084 100 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 100 Q C 1.941 177.933 176.000 -0.014 0.000 0.978 100 Q CA 2.058 57.853 55.803 -0.014 0.000 0.844 100 Q CB -0.293 28.438 28.738 -0.013 0.000 0.898 100 Q HN 0.325 nan 8.270 nan 0.000 0.426 101 A N -0.556 122.255 122.820 -0.016 0.000 1.908 101 A HA -0.147 4.173 4.320 0.000 0.000 0.218 101 A C 2.297 179.870 177.584 -0.018 0.000 1.181 101 A CA 1.741 53.769 52.037 -0.016 0.000 0.627 101 A CB -0.928 18.061 19.000 -0.018 0.000 0.818 101 A HN 0.274 nan 8.150 nan 0.000 0.445 102 V N -0.197 119.704 119.914 -0.021 0.000 2.295 102 V HA -0.252 3.868 4.120 0.000 0.000 0.246 102 V C 3.046 179.132 176.094 -0.012 0.000 1.049 102 V CA 2.000 64.286 62.300 -0.023 0.000 1.024 102 V CB -1.213 30.592 31.823 -0.030 0.000 0.648 102 V HN 0.616 nan 8.190 nan 0.000 0.447 103 A N -0.414 122.401 122.820 -0.009 0.000 2.019 103 A HA -0.225 4.095 4.320 0.000 0.000 0.219 103 A C 1.881 179.465 177.584 -0.000 0.000 1.164 103 A CA 1.857 53.893 52.037 -0.001 0.000 0.644 103 A CB -0.485 18.513 19.000 -0.003 0.000 0.805 103 A HN 0.568 nan 8.150 nan 0.000 0.449 104 D N -0.973 119.424 120.400 -0.005 0.000 2.317 104 D HA 0.036 4.676 4.640 0.000 0.000 0.211 104 D C 1.650 177.947 176.300 -0.004 0.000 0.966 104 D CA 1.286 55.283 54.000 -0.005 0.000 0.876 104 D CB -0.014 40.781 40.800 -0.007 0.000 0.927 104 D HN 0.478 nan 8.370 nan 0.000 0.519 105 G N -0.349 108.447 108.800 -0.006 0.000 3.104 105 G HA2 0.187 4.147 3.960 0.000 0.000 0.237 105 G HA3 0.187 4.147 3.960 0.000 0.000 0.237 105 G C 0.068 174.968 174.900 -0.001 0.000 1.035 105 G CA -0.126 44.970 45.100 -0.007 0.000 0.844 105 G HN 0.087 nan 8.290 nan 0.000 0.531 106 L N 1.533 122.759 121.223 0.005 0.000 2.296 106 L HA 0.788 5.128 4.340 0.000 0.000 0.286 106 L C -1.154 175.741 176.870 0.040 0.000 1.023 106 L CA -1.211 53.641 54.840 0.020 0.000 0.812 106 L CB 1.886 43.952 42.059 0.011 0.000 1.223 106 L HN -0.041 nan 8.230 nan 0.000 0.421 107 L N 6.648 127.906 121.223 0.058 0.000 2.333 107 L HA 0.643 4.983 4.340 0.000 0.000 0.280 107 L C -1.249 175.685 176.870 0.107 0.000 1.004 107 L CA -0.127 54.754 54.840 0.067 0.000 0.820 107 L CB 1.341 43.432 42.059 0.052 0.000 1.247 107 L HN 0.542 nan 8.230 nan 0.000 0.416 108 I N 4.753 125.392 120.570 0.115 0.000 2.382 108 I HA 0.358 4.528 4.170 0.000 0.000 0.285 108 I C -0.714 175.453 176.117 0.083 0.000 1.007 108 I CA -0.595 60.792 61.300 0.145 0.000 1.142 108 I CB 1.650 39.773 38.000 0.205 0.000 1.289 108 I HN 0.599 nan 8.210 nan 0.000 0.453 109 Q N 9.345 129.175 119.800 0.050 0.000 2.466 109 Q HA 0.446 4.786 4.340 0.000 0.000 0.242 109 Q C -2.602 173.405 176.000 0.012 0.000 1.046 109 Q CA -1.986 53.844 55.803 0.047 0.000 0.841 109 Q CB 1.254 30.035 28.738 0.072 0.000 1.193 109 Q HN 0.237 nan 8.270 nan 0.000 0.508 110 P HA 0.029 nan 4.420 nan 0.000 0.268 110 P C -0.470 176.822 177.300 -0.013 0.000 1.205 110 P CA 0.278 63.361 63.100 -0.027 0.000 0.771 110 P CB 0.637 32.328 31.700 -0.015 0.000 0.858 111 L N 2.294 123.484 121.223 -0.054 0.000 3.333 111 L HA 0.329 4.670 4.340 0.000 0.000 0.299 111 L C 0.734 177.528 176.870 -0.127 0.000 1.256 111 L CA -0.368 54.425 54.840 -0.078 0.000 1.037 111 L CB 0.262 42.236 42.059 -0.142 0.000 1.423 111 L HN 0.384 nan 8.230 nan 0.000 0.605 112 I N 1.522 122.035 120.570 -0.094 0.000 2.668 112 I HA 0.101 4.271 4.170 0.000 0.000 0.285 112 I C 1.389 177.458 176.117 -0.079 0.000 1.168 112 I CA 1.406 62.650 61.300 -0.094 0.000 1.424 112 I CB 0.566 38.526 38.000 -0.065 0.000 1.377 112 I HN 0.477 nan 8.210 nan 0.000 0.560 113 G N 4.048 112.790 108.800 -0.097 0.000 2.162 113 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 113 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 113 G C 0.784 175.647 174.900 -0.061 0.000 0.976 113 G CA 0.589 45.645 45.100 -0.072 0.000 0.655 113 G HN 0.650 nan 8.290 nan 0.000 0.533 114 S N 0.145 115.792 115.700 -0.089 0.000 2.501 114 S HA 0.306 4.776 4.470 0.000 0.000 0.220 114 S C 1.296 175.842 174.600 -0.090 0.000 0.997 114 S CA 0.493 58.680 58.200 -0.021 0.000 0.919 114 S CB -0.128 63.094 63.200 0.037 0.000 0.778 114 S HN 1.148 nan 8.310 nan 0.000 0.523 115 L N 0.393 121.466 121.223 -0.250 0.000 3.677 115 L HA -0.113 4.227 4.340 0.000 0.000 0.464 115 L C -2.770 173.748 176.870 -0.586 0.000 1.278 115 L CA -0.592 54.056 54.840 -0.320 0.000 0.806 115 L CB -1.766 40.209 42.059 -0.139 0.000 1.610 115 L HN 0.177 nan 8.230 nan 0.000 0.867 116 P HA 0.179 nan 4.420 nan 0.000 0.271 116 P C -0.189 176.540 177.300 -0.952 0.000 1.216 116 P CA 0.050 61.994 63.100 -1.928 0.000 0.776 116 P CB 0.710 31.265 31.700 -1.909 0.000 0.881 117 N N 2.673 120.962 118.700 -0.686 0.000 2.540 117 N HA 0.170 4.910 4.740 0.000 0.000 0.275 117 N C 0.270 175.851 175.510 0.118 0.000 1.053 117 N CA -0.448 52.524 53.050 -0.131 0.000 0.876 117 N CB 0.437 38.916 38.487 -0.013 0.000 1.284 117 N HN 0.297 nan 8.380 nan 0.000 0.518 118 I N 2.333 123.011 120.570 0.180 0.000 2.756 118 I HA -0.125 4.045 4.170 0.000 0.000 0.262 118 I C 0.968 177.244 176.117 0.266 0.000 1.225 118 I CA 0.799 62.275 61.300 0.294 0.000 1.472 118 I CB 0.262 38.423 38.000 0.268 0.000 1.094 118 I HN 0.519 nan 8.210 nan 0.000 0.454 119 M N 0.537 120.239 119.600 0.170 0.000 2.492 119 M HA 0.153 4.633 4.480 0.000 0.000 0.262 119 M C 1.042 177.409 176.300 0.111 0.000 1.090 119 M CA 0.266 55.626 55.300 0.101 0.000 1.110 119 M CB -1.208 31.433 32.600 0.069 0.000 1.407 119 M HN 0.163 nan 8.290 nan 0.000 0.470 120 A N 0.705 123.633 122.820 0.180 0.000 2.327 120 A HA 0.456 4.776 4.320 0.000 0.000 0.283 120 A C -1.561 176.162 177.584 0.231 0.000 1.127 120 A CA -1.206 50.943 52.037 0.186 0.000 0.810 120 A CB 0.115 19.253 19.000 0.231 0.000 1.066 120 A HN 0.134 nan 8.150 nan 0.000 0.492 121 P HA -0.164 nan 4.420 nan 0.000 0.215 121 P C 0.772 178.176 177.300 0.174 0.000 1.153 121 P CA 1.530 64.729 63.100 0.165 0.000 0.853 121 P CB 0.260 32.013 31.700 0.087 0.000 0.788 122 E N -1.616 118.643 120.200 0.097 0.000 2.072 122 E HA -0.161 4.189 4.350 0.000 0.000 0.191 122 E C 1.867 178.437 176.600 -0.051 0.000 0.985 122 E CA 1.188 57.568 56.400 -0.034 0.000 0.801 122 E CB -0.966 28.635 29.700 -0.165 0.000 0.750 122 E HN 0.364 nan 8.360 nan 0.000 0.452 123 W N -0.280 121.076 121.300 0.094 0.000 2.402 123 W HA -0.051 4.609 4.660 -0.000 0.000 0.286 123 W C 1.974 178.560 176.519 0.111 0.000 1.221 123 W CA 0.367 57.769 57.345 0.095 0.000 1.257 123 W CB -0.290 29.233 29.460 0.105 0.000 1.120 123 W HN 0.042 nan 8.180 nan 0.000 0.551 124 F N 1.460 121.563 119.950 0.256 0.000 2.102 124 F HA -0.262 4.265 4.527 0.000 0.000 0.298 124 F C 2.331 178.197 175.800 0.110 0.000 1.105 124 F CA 2.289 60.388 58.000 0.165 0.000 1.239 124 F CB -0.832 38.234 39.000 0.109 0.000 0.991 124 F HN -0.153 nan 8.300 nan 0.000 0.474 125 D N -0.353 120.096 120.400 0.082 0.000 2.144 125 D HA -0.146 4.494 4.640 0.000 0.000 0.199 125 D C 2.330 178.571 176.300 -0.097 0.000 0.984 125 D CA 1.404 55.385 54.000 -0.031 0.000 0.834 125 D CB -0.476 40.352 40.800 0.048 0.000 0.955 125 D HN 0.433 nan 8.370 nan 0.000 0.465 126 G N 1.091 109.854 108.800 -0.061 0.000 2.404 126 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 126 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 126 G C 2.008 176.901 174.900 -0.012 0.000 1.174 126 G CA 0.314 45.376 45.100 -0.063 0.000 0.780 126 G HN 0.289 nan 8.290 nan 0.000 0.537 127 L N 0.249 121.491 121.223 0.032 0.000 2.046 127 L HA -0.043 4.297 4.340 0.000 0.000 0.208 127 L C 2.800 179.599 176.870 -0.118 0.000 1.077 127 L CA 1.573 56.421 54.840 0.014 0.000 0.747 127 L CB -0.285 41.801 42.059 0.046 0.000 0.896 127 L HN 0.233 nan 8.230 nan 0.000 0.432 128 K N 0.478 120.714 120.400 -0.272 0.000 2.097 128 K HA -0.165 4.155 4.320 0.000 0.000 0.205 128 K C 2.245 178.762 176.600 -0.138 0.000 1.050 128 K CA 1.211 57.334 56.287 -0.272 0.000 0.938 128 K CB 0.063 32.306 32.500 -0.429 0.000 0.718 128 K HN 0.210 nan 8.250 nan 0.000 0.442 129 R N -0.233 120.203 120.500 -0.106 0.000 2.148 129 R HA -0.004 4.336 4.340 0.000 0.000 0.223 129 R C 2.182 178.457 176.300 -0.042 0.000 1.088 129 R CA 0.960 57.022 56.100 -0.064 0.000 0.985 129 R CB -0.123 30.144 30.300 -0.054 0.000 0.880 129 R HN 0.200 nan 8.270 nan 0.000 0.451 130 A N 0.719 123.520 122.820 -0.032 0.000 2.119 130 A HA 0.084 4.404 4.320 0.000 0.000 0.216 130 A C 2.103 179.678 177.584 -0.014 0.000 1.152 130 A CA 1.213 53.245 52.037 -0.007 0.000 0.708 130 A CB -0.154 18.861 19.000 0.026 0.000 0.805 130 A HN 0.346 nan 8.150 nan 0.000 0.460 131 A N -0.262 122.537 122.820 -0.035 0.000 2.030 131 A HA 0.142 4.462 4.320 0.000 0.000 0.215 131 A C 0.823 178.386 177.584 -0.035 0.000 1.164 131 A CA -0.057 51.958 52.037 -0.037 0.000 0.697 131 A CB -0.149 18.818 19.000 -0.056 0.000 0.827 131 A HN 0.552 nan 8.150 nan 0.000 0.457 132 E N -0.499 119.679 120.200 -0.037 0.000 2.465 132 E HA 0.318 4.668 4.350 0.000 0.000 0.260 132 E C 1.068 177.654 176.600 -0.025 0.000 0.980 132 E CA 0.550 56.931 56.400 -0.032 0.000 0.927 132 E CB 0.115 29.796 29.700 -0.032 0.000 0.934 132 E HN 0.603 nan 8.360 nan 0.000 0.459 133 G N 3.460 112.245 108.800 -0.025 0.000 2.168 133 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 133 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 133 G C 0.189 175.076 174.900 -0.021 0.000 0.977 133 G CA 0.183 45.270 45.100 -0.022 0.000 0.659 133 G HN 0.455 nan 8.290 nan 0.000 0.533 134 R N -0.966 119.520 120.500 -0.023 0.000 2.732 134 R HA 0.603 4.943 4.340 0.000 0.000 0.278 134 R C 1.197 177.478 176.300 -0.031 0.000 0.976 134 R CA -0.638 55.448 56.100 -0.023 0.000 0.963 134 R CB 1.220 31.511 30.300 -0.016 0.000 1.150 134 R HN 0.169 nan 8.270 nan 0.000 0.478 135 R N 0.649 121.129 120.500 -0.034 0.000 2.112 135 R HA 0.115 4.455 4.340 0.000 0.000 0.216 135 R C -0.197 176.070 176.300 -0.056 0.000 1.080 135 R CA 0.749 56.821 56.100 -0.047 0.000 0.996 135 R CB 0.374 30.645 30.300 -0.048 0.000 0.902 135 R HN 0.350 nan 8.270 nan 0.000 0.449 136 L N 0.505 121.700 121.223 -0.047 0.000 2.455 136 L HA 0.446 4.786 4.340 0.000 0.000 0.264 136 L C -1.553 175.302 176.870 -0.025 0.000 0.968 136 L CA -0.641 54.168 54.840 -0.051 0.000 0.827 136 L CB 2.082 44.100 42.059 -0.069 0.000 1.317 136 L HN 0.021 nan 8.230 nan 0.000 0.407 137 M N 5.335 124.921 119.600 -0.024 0.000 2.253 137 M HA 0.690 5.170 4.480 0.000 0.000 0.314 137 M C -1.853 174.450 176.300 0.005 0.000 1.019 137 M CA -0.608 54.690 55.300 -0.004 0.000 0.932 137 M CB 1.676 34.262 32.600 -0.024 0.000 1.606 137 M HN 0.416 nan 8.290 nan 0.000 0.430 138 V N 6.639 126.591 119.914 0.064 0.000 2.384 138 V HA 0.427 4.547 4.120 0.000 0.000 0.287 138 V C -0.393 175.739 176.094 0.064 0.000 1.020 138 V CA -0.626 61.740 62.300 0.111 0.000 0.850 138 V CB 1.533 33.504 31.823 0.246 0.000 0.987 138 V HN 0.808 nan 8.190 nan 0.000 0.436 139 L N 4.533 125.728 121.223 -0.046 0.000 2.265 139 L HA 0.565 4.905 4.340 0.000 0.000 0.289 139 L C -0.549 176.333 176.870 0.020 0.000 1.033 139 L CA -0.219 54.456 54.840 -0.275 0.000 0.814 139 L CB 1.296 42.967 42.059 -0.646 0.000 1.203 139 L HN 0.562 nan 8.230 nan 0.000 0.423 140 D N 3.001 123.485 120.400 0.141 0.000 2.454 140 D HA 0.290 4.930 4.640 0.000 0.000 0.247 140 D C -0.247 176.177 176.300 0.206 0.000 1.129 140 D CA -0.174 53.935 54.000 0.181 0.000 0.877 140 D CB 1.341 42.252 40.800 0.185 0.000 1.082 140 D HN 0.554 nan 8.370 nan 0.000 0.537 141 T N 0.167 114.833 114.554 0.187 0.000 2.949 141 T HA 0.256 4.606 4.350 0.000 0.000 0.287 141 T C 1.317 176.186 174.700 0.282 0.000 1.034 141 T CA -0.841 61.346 62.100 0.145 0.000 1.018 141 T CB 1.253 70.049 68.868 -0.120 0.000 1.135 141 T HN 0.126 nan 8.240 nan 0.000 0.532 142 L N 0.526 121.901 121.223 0.253 0.000 2.189 142 L HA -0.011 4.329 4.340 0.000 0.000 0.214 142 L C 2.651 179.689 176.870 0.280 0.000 1.097 142 L CA 1.834 56.794 54.840 0.200 0.000 0.764 142 L CB -0.869 41.115 42.059 -0.125 0.000 0.900 142 L HN 0.827 nan 8.230 nan 0.000 0.436 143 R N -0.358 120.258 120.500 0.194 0.000 2.159 143 R HA -0.107 4.233 4.340 0.000 0.000 0.237 143 R C 1.791 178.022 176.300 -0.115 0.000 1.131 143 R CA 1.239 57.359 56.100 0.033 0.000 0.982 143 R CB -0.306 30.037 30.300 0.072 0.000 0.868 143 R HN 0.233 nan 8.270 nan 0.000 0.453 144 R N -0.729 119.757 120.500 -0.022 0.000 2.334 144 R HA 0.090 4.430 4.340 0.000 0.000 0.220 144 R C 0.131 176.142 176.300 -0.483 0.000 0.917 144 R CA 0.281 56.236 56.100 -0.243 0.000 1.073 144 R CB 0.115 30.251 30.300 -0.274 0.000 1.056 144 R HN 0.241 nan 8.270 nan 0.000 0.506 145 F N -0.630 119.232 119.950 -0.147 0.000 2.654 145 F HA 0.148 4.675 4.527 0.000 0.000 0.303 145 F C 0.329 176.110 175.800 -0.032 0.000 1.099 145 F CA -0.467 57.454 58.000 -0.133 0.000 1.270 145 F CB 0.263 39.220 39.000 -0.071 0.000 1.024 145 F HN 0.092 nan 8.300 nan 0.000 0.548 146 H N -2.173 116.883 119.070 -0.023 0.000 3.003 146 H HA 0.447 5.003 4.556 0.000 0.000 0.327 146 H C -0.395 174.910 175.328 -0.038 0.000 1.353 146 H CA -1.208 54.827 56.048 -0.022 0.000 1.142 146 H CB 0.520 30.281 29.762 -0.001 0.000 1.864 146 H HN -0.014 nan 8.280 nan 0.000 0.529 147 I N -1.561 118.991 120.570 -0.031 0.000 3.856 147 I HA 0.418 4.588 4.170 0.000 0.000 0.330 147 I C -0.623 175.523 176.117 0.048 0.000 1.546 147 I CA -0.496 60.760 61.300 -0.074 0.000 1.132 147 I CB 0.329 38.306 38.000 -0.039 0.000 1.157 147 I HN 0.270 nan 8.210 nan 0.000 0.440 148 E N 2.131 122.500 120.200 0.282 0.000 2.342 148 E HA 0.222 4.572 4.350 0.000 0.000 0.257 148 E C -0.417 176.301 176.600 0.196 0.000 1.150 148 E CA -0.411 56.128 56.400 0.232 0.000 0.926 148 E CB 0.945 30.770 29.700 0.208 0.000 1.074 148 E HN 0.161 nan 8.360 nan 0.000 0.449 149 E N 1.144 121.415 120.200 0.118 0.000 2.217 149 E HA -0.012 4.338 4.350 0.000 0.000 0.279 149 E C 0.225 176.895 176.600 0.117 0.000 1.068 149 E CA 0.319 56.775 56.400 0.092 0.000 0.882 149 E CB 0.241 29.974 29.700 0.055 0.000 1.039 149 E HN 0.286 nan 8.360 nan 0.000 0.418 150 E N 3.256 123.547 120.200 0.151 0.000 2.472 150 E HA -0.112 4.238 4.350 0.000 0.000 0.200 150 E C 0.310 176.959 176.600 0.082 0.000 1.046 150 E CA 0.240 56.726 56.400 0.144 0.000 0.871 150 E CB 0.222 30.047 29.700 0.210 0.000 0.806 150 E HN 0.436 nan 8.360 nan 0.000 0.533 151 N N 0.339 119.080 118.700 0.068 0.000 2.299 151 N HA 0.047 4.787 4.740 0.000 0.000 0.187 151 N C -0.069 175.459 175.510 0.030 0.000 1.099 151 N CA 0.111 53.190 53.050 0.049 0.000 0.867 151 N CB 0.772 39.288 38.487 0.047 0.000 0.974 151 N HN -0.032 nan 8.380 nan 0.000 0.477 152 A N 0.967 123.803 122.820 0.026 0.000 2.316 152 A HA 0.326 4.646 4.320 0.000 0.000 0.311 152 A C 1.352 178.935 177.584 -0.003 0.000 1.339 152 A CA -0.454 51.591 52.037 0.013 0.000 0.960 152 A CB 0.248 19.258 19.000 0.016 0.000 1.152 152 A HN 0.211 nan 8.150 nan 0.000 0.547 153 S N 2.820 118.518 115.700 -0.003 0.000 2.383 153 S HA -0.131 4.339 4.470 0.000 0.000 0.229 153 S C 1.852 176.440 174.600 -0.019 0.000 1.030 153 S CA 1.546 59.739 58.200 -0.012 0.000 1.002 153 S CB -0.687 62.510 63.200 -0.004 0.000 0.829 153 S HN 0.989 nan 8.310 nan 0.000 0.467 154 G N 2.972 111.764 108.800 -0.013 0.000 2.453 154 G HA2 -0.061 3.899 3.960 0.000 0.000 0.215 154 G HA3 -0.061 3.899 3.960 0.000 0.000 0.215 154 G C -0.627 174.257 174.900 -0.026 0.000 1.201 154 G CA 0.972 46.062 45.100 -0.016 0.000 0.784 154 G HN 0.532 nan 8.290 nan 0.000 0.545 155 P HA -0.061 nan 4.420 nan 0.000 0.216 155 P C 2.140 179.392 177.300 -0.080 0.000 1.153 155 P CA 1.126 64.205 63.100 -0.035 0.000 0.848 155 P CB -0.011 31.683 31.700 -0.010 0.000 0.787 156 M N -1.093 118.452 119.600 -0.093 0.000 2.296 156 M HA -0.035 4.445 4.480 0.000 0.000 0.265 156 M C 2.026 178.257 176.300 -0.115 0.000 1.064 156 M CA 1.323 56.531 55.300 -0.152 0.000 1.109 156 M CB -1.962 30.560 32.600 -0.130 0.000 1.396 156 M HN -0.108 nan 8.290 nan 0.000 0.430 157 A N -0.110 122.670 122.820 -0.067 0.000 1.898 157 A HA -0.190 4.130 4.320 0.000 0.000 0.216 157 A C 2.152 179.709 177.584 -0.046 0.000 1.181 157 A CA 1.425 53.436 52.037 -0.043 0.000 0.620 157 A CB -0.581 18.404 19.000 -0.025 0.000 0.819 157 A HN 0.571 nan 8.150 nan 0.000 0.442 158 Q N -0.605 119.163 119.800 -0.054 0.000 2.079 158 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 158 Q C 2.102 178.065 176.000 -0.060 0.000 0.974 158 Q CA 1.535 57.306 55.803 -0.052 0.000 0.840 158 Q CB -0.325 28.383 28.738 -0.050 0.000 0.898 158 Q HN 0.459 nan 8.270 nan 0.000 0.430 159 V N 0.965 120.819 119.914 -0.100 0.000 2.343 159 V HA -0.241 3.879 4.120 0.000 0.000 0.247 159 V C 2.020 178.055 176.094 -0.098 0.000 1.051 159 V CA 1.573 63.797 62.300 -0.126 0.000 1.036 159 V CB -0.341 31.299 31.823 -0.306 0.000 0.654 159 V HN 0.369 nan 8.190 nan 0.000 0.451 160 I N 0.227 120.737 120.570 -0.101 0.000 2.500 160 I HA -0.037 4.133 4.170 0.000 0.000 0.252 160 I C 2.529 178.657 176.117 0.018 0.000 1.142 160 I CA 1.195 62.469 61.300 -0.044 0.000 1.451 160 I CB -0.833 37.150 38.000 -0.028 0.000 1.093 160 I HN 0.387 nan 8.210 nan 0.000 0.430 161 G N 1.040 109.844 108.800 0.008 0.000 2.418 161 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 161 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 161 G C 1.822 176.761 174.900 0.064 0.000 1.158 161 G CA 0.329 45.446 45.100 0.029 0.000 0.771 161 G HN 0.266 nan 8.290 nan 0.000 0.545 162 R N -0.578 119.963 120.500 0.069 0.000 2.120 162 R HA 0.087 4.427 4.340 0.000 0.000 0.234 162 R C 2.653 179.119 176.300 0.276 0.000 1.123 162 R CA 1.130 57.347 56.100 0.194 0.000 0.975 162 R CB -0.272 30.133 30.300 0.174 0.000 0.866 162 R HN 0.389 nan 8.270 nan 0.000 0.446 163 M N -0.084 119.605 119.600 0.148 0.000 2.254 163 M HA -0.101 4.379 4.480 0.000 0.000 0.265 163 M C 1.702 178.065 176.300 0.106 0.000 1.066 163 M CA 1.506 56.873 55.300 0.111 0.000 1.123 163 M CB 0.014 32.662 32.600 0.080 0.000 1.388 163 M HN 0.107 nan 8.290 nan 0.000 0.425 164 E N 0.559 120.822 120.200 0.106 0.000 2.106 164 E HA -0.120 4.230 4.350 0.000 0.000 0.192 164 E C 2.114 178.779 176.600 0.108 0.000 0.984 164 E CA 1.133 57.590 56.400 0.096 0.000 0.806 164 E CB -0.131 29.622 29.700 0.087 0.000 0.750 164 E HN 0.489 nan 8.360 nan 0.000 0.458 165 A N 1.335 124.239 122.820 0.140 0.000 1.902 165 A HA -0.161 4.159 4.320 0.000 0.000 0.217 165 A C 2.170 179.841 177.584 0.146 0.000 1.181 165 A CA 1.012 53.144 52.037 0.159 0.000 0.623 165 A CB -0.505 18.625 19.000 0.216 0.000 0.818 165 A HN 0.122 nan 8.150 nan 0.000 0.443 166 I N -0.465 120.188 120.570 0.138 0.000 2.202 166 I HA -0.246 3.924 4.170 0.000 0.000 0.242 166 I C 2.989 179.114 176.117 0.013 0.000 1.091 166 I CA 0.991 62.305 61.300 0.024 0.000 1.368 166 I CB -0.325 37.638 38.000 -0.062 0.000 1.058 166 I HN 0.363 nan 8.210 nan 0.000 0.410 167 A N 0.716 123.553 122.820 0.030 0.000 1.877 167 A HA -0.163 4.157 4.320 0.000 0.000 0.216 167 A C 2.508 180.106 177.584 0.024 0.000 1.186 167 A CA 1.887 53.933 52.037 0.014 0.000 0.620 167 A CB -0.841 18.170 19.000 0.018 0.000 0.822 167 A HN 0.431 nan 8.150 nan 0.000 0.443 168 A N -0.582 122.273 122.820 0.057 0.000 1.969 168 A HA -0.133 4.187 4.320 0.000 0.000 0.218 168 A C 1.809 179.424 177.584 0.052 0.000 1.169 168 A CA 2.021 54.112 52.037 0.090 0.000 0.635 168 A CB -0.589 18.520 19.000 0.182 0.000 0.810 168 A HN 0.533 nan 8.150 nan 0.000 0.445 169 D N -0.897 119.519 120.400 0.026 0.000 2.103 169 D HA -0.113 4.527 4.640 0.000 0.000 0.199 169 D C 2.209 178.502 176.300 -0.012 0.000 0.978 169 D CA 2.086 56.084 54.000 -0.004 0.000 0.829 169 D CB 0.073 40.877 40.800 0.006 0.000 0.981 169 D HN 0.510 nan 8.370 nan 0.000 0.464 170 T N -4.182 110.363 114.554 -0.014 0.000 3.057 170 T HA 0.287 4.637 4.350 0.000 0.000 0.254 170 T C 1.750 176.436 174.700 -0.024 0.000 1.094 170 T CA 0.725 62.811 62.100 -0.024 0.000 1.088 170 T CB 0.518 69.366 68.868 -0.034 0.000 0.934 170 T HN 0.199 nan 8.240 nan 0.000 0.497 171 G N 0.490 109.279 108.800 -0.019 0.000 2.179 171 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 171 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 171 G C 0.371 175.247 174.900 -0.040 0.000 0.977 171 G CA -0.014 45.068 45.100 -0.030 0.000 0.641 171 G HN 0.925 nan 8.290 nan 0.000 0.533 172 C N 2.328 121.606 119.300 -0.037 0.000 2.415 172 C HA 0.721 5.181 4.460 0.000 0.000 0.369 172 C C 1.262 176.223 174.990 -0.048 0.000 1.279 172 C CA 0.178 59.170 59.018 -0.043 0.000 1.886 172 C CB -0.113 27.604 27.740 -0.038 0.000 2.468 172 C HN 0.540 nan 8.230 nan 0.000 0.553 173 S N 5.277 120.937 115.700 -0.066 0.000 2.580 173 S HA 0.519 4.989 4.470 0.000 0.000 0.274 173 S C -0.310 174.251 174.600 -0.065 0.000 1.329 173 S CA -0.161 57.991 58.200 -0.081 0.000 1.036 173 S CB 0.473 63.595 63.200 -0.131 0.000 0.919 173 S HN 0.692 nan 8.310 nan 0.000 0.515 174 I N 2.333 122.873 120.570 -0.049 0.000 2.436 174 I HA 0.391 4.561 4.170 0.000 0.000 0.289 174 I C -1.041 175.066 176.117 -0.016 0.000 1.010 174 I CA -0.681 60.608 61.300 -0.019 0.000 1.098 174 I CB 1.846 39.858 38.000 0.020 0.000 1.266 174 I HN 0.228 nan 8.210 nan 0.000 0.434 175 V N 6.893 126.792 119.914 -0.024 0.000 2.444 175 V HA 0.439 4.559 4.120 0.000 0.000 0.294 175 V C -0.530 175.582 176.094 0.030 0.000 1.022 175 V CA -0.612 61.659 62.300 -0.048 0.000 0.850 175 V CB 1.469 33.251 31.823 -0.068 0.000 0.992 175 V HN 0.519 nan 8.190 nan 0.000 0.426 176 F N 4.553 124.522 119.950 0.031 0.000 2.492 176 F HA 0.824 5.351 4.527 0.000 0.000 0.327 176 F C -0.719 175.126 175.800 0.075 0.000 1.079 176 F CA -1.356 56.650 58.000 0.010 0.000 0.967 176 F CB 0.942 39.926 39.000 -0.026 0.000 1.169 176 F HN 0.196 nan 8.300 nan 0.000 0.472 177 L N 2.911 124.306 121.223 0.288 0.000 2.334 177 L HA 0.417 4.757 4.340 0.000 0.000 0.277 177 L C -1.014 176.044 176.870 0.314 0.000 1.075 177 L CA -0.672 54.286 54.840 0.196 0.000 0.804 177 L CB 1.254 43.374 42.059 0.103 0.000 1.174 177 L HN 0.794 nan 8.230 nan 0.000 0.438 178 H N 1.593 120.736 119.070 0.121 0.000 2.782 178 H HA 0.337 4.893 4.556 0.000 0.000 0.347 178 H C -0.725 174.649 175.328 0.076 0.000 1.038 178 H CA -0.571 55.560 56.048 0.139 0.000 1.255 178 H CB 0.911 30.852 29.762 0.299 0.000 1.623 178 H HN 0.382 nan 8.280 nan 0.000 0.525 179 H N 3.975 122.885 119.070 -0.267 0.000 3.089 179 H HA 0.327 4.883 4.556 0.000 0.000 0.262 179 H C 0.605 175.683 175.328 -0.416 0.000 1.160 179 H CA 0.425 56.337 56.048 -0.227 0.000 1.482 179 H CB -0.148 29.540 29.762 -0.124 0.000 1.511 179 H HN 0.782 nan 8.280 nan 0.000 0.483 202 L N 2.849 124.066 121.223 -0.009 0.000 2.629 202 L HA 0.550 4.890 4.340 0.000 0.000 0.230 202 L C 1.510 178.392 176.870 0.021 0.000 1.151 202 L CA 1.137 55.965 54.840 -0.020 0.000 0.924 202 L CB 0.162 42.168 42.059 -0.087 0.000 1.137 202 L HN 0.727 nan 8.230 nan 0.000 0.457 203 V N -0.691 119.236 119.914 0.021 0.000 2.825 203 V HA -0.011 4.109 4.120 0.000 0.000 0.246 203 V C 1.735 177.842 176.094 0.022 0.000 1.068 203 V CA 1.334 63.651 62.300 0.029 0.000 1.088 203 V CB 0.031 31.869 31.823 0.026 0.000 0.733 203 V HN 0.385 nan 8.190 nan 0.000 0.468 204 D N 1.011 121.421 120.400 0.017 0.000 2.263 204 D HA -0.106 4.534 4.640 0.000 0.000 0.208 204 D C 1.634 177.946 176.300 0.020 0.000 0.971 204 D CA 1.272 55.280 54.000 0.013 0.000 0.867 204 D CB -0.185 40.621 40.800 0.010 0.000 0.929 204 D HN 0.550 nan 8.370 nan 0.000 0.492 205 N N -0.241 118.477 118.700 0.031 0.000 2.294 205 N HA 0.018 4.758 4.740 0.000 0.000 0.186 205 N C 0.168 175.717 175.510 0.066 0.000 1.107 205 N CA -0.108 52.967 53.050 0.041 0.000 0.884 205 N CB 1.425 39.932 38.487 0.034 0.000 1.030 205 N HN 0.103 nan 8.380 nan 0.000 0.482 206 I N 1.980 122.599 120.570 0.082 0.000 2.396 206 I HA 0.122 4.292 4.170 0.000 0.000 0.289 206 I C 1.587 177.761 176.117 0.095 0.000 1.056 206 I CA 0.138 61.505 61.300 0.112 0.000 1.365 206 I CB 0.957 39.033 38.000 0.127 0.000 1.407 206 I HN -0.101 nan 8.210 nan 0.000 0.509 207 R N 3.808 124.383 120.500 0.125 0.000 2.280 207 R HA -0.071 4.269 4.340 0.000 0.000 0.207 207 R C -0.278 176.137 176.300 0.191 0.000 1.043 207 R CA 0.742 56.919 56.100 0.129 0.000 1.006 207 R CB 0.214 30.604 30.300 0.149 0.000 0.885 207 R HN 0.607 nan 8.270 nan 0.000 0.467 208 W N 0.954 122.251 121.300 -0.005 0.000 2.739 208 W HA 0.292 4.952 4.660 -0.000 0.000 0.331 208 W C -1.327 175.151 176.519 -0.068 0.000 1.049 208 W CA -0.648 56.682 57.345 -0.025 0.000 1.234 208 W CB 1.421 30.876 29.460 -0.008 0.000 1.404 208 W HN -0.233 nan 8.180 nan 0.000 0.477 209 Q N 4.380 123.785 119.800 -0.659 0.000 2.281 209 Q HA 0.480 4.820 4.340 0.000 0.000 0.263 209 Q C -1.140 174.309 176.000 -0.917 0.000 0.989 209 Q CA -0.443 55.005 55.803 -0.593 0.000 0.852 209 Q CB 1.947 30.534 28.738 -0.250 0.000 1.337 209 Q HN 0.529 nan 8.270 nan 0.000 0.418 210 S N 2.096 117.296 115.700 -0.834 0.000 2.689 210 S HA 0.868 5.338 4.470 0.000 0.000 0.306 210 S C -1.023 173.414 174.600 -0.271 0.000 1.104 210 S CA -0.508 57.248 58.200 -0.740 0.000 0.973 210 S CB 1.240 64.015 63.200 -0.709 0.000 1.121 210 S HN 0.645 nan 8.310 nan 0.000 0.523 211 Y N -1.283 118.871 120.300 -0.242 0.000 2.625 211 Y HA 0.863 5.413 4.550 0.000 0.000 0.338 211 Y C -1.784 174.159 175.900 0.073 0.000 1.123 211 Y CA -1.618 56.445 58.100 -0.062 0.000 1.046 211 Y CB 1.011 39.411 38.460 -0.099 0.000 1.299 211 Y HN 0.745 nan 8.280 nan 0.000 0.464 212 L N 2.908 124.311 121.223 0.300 0.000 2.438 212 L HA 0.820 5.160 4.340 0.000 0.000 0.270 212 L C -1.159 175.871 176.870 0.267 0.000 0.972 212 L CA -0.282 54.722 54.840 0.274 0.000 0.831 212 L CB 2.214 44.413 42.059 0.233 0.000 1.273 212 L HN 0.984 nan 8.230 nan 0.000 0.405 213 S N 1.984 117.828 115.700 0.241 0.000 2.548 213 S HA 0.730 5.200 4.470 0.000 0.000 0.276 213 S C -0.493 174.222 174.600 0.192 0.000 1.129 213 S CA -0.700 57.611 58.200 0.186 0.000 0.931 213 S CB 1.503 64.790 63.200 0.145 0.000 1.068 213 S HN 0.568 nan 8.310 nan 0.000 0.480 214 S N 2.728 118.544 115.700 0.193 0.000 2.576 214 S HA 0.199 4.669 4.470 0.000 0.000 0.272 214 S C 0.354 175.130 174.600 0.295 0.000 1.352 214 S CA -0.479 57.865 58.200 0.240 0.000 1.021 214 S CB 0.102 63.416 63.200 0.190 0.000 0.887 214 S HN 0.860 nan 8.310 nan 0.000 0.542 215 M N 3.524 123.356 119.600 0.387 0.000 2.227 215 M HA 0.085 4.565 4.480 0.000 0.000 0.349 215 M C 0.506 176.961 176.300 0.258 0.000 1.443 215 M CA -0.370 55.180 55.300 0.417 0.000 1.110 215 M CB 0.084 32.904 32.600 0.366 0.000 1.773 215 M HN 0.842 nan 8.290 nan 0.000 0.463 216 T N 1.864 116.561 114.554 0.239 0.000 2.802 216 T HA 0.161 4.511 4.350 0.000 0.000 0.305 216 T C 1.036 175.809 174.700 0.122 0.000 1.053 216 T CA -0.458 61.737 62.100 0.159 0.000 1.058 216 T CB 0.921 69.874 68.868 0.141 0.000 0.988 216 T HN 0.768 nan 8.240 nan 0.000 0.539 217 S N 1.093 116.846 115.700 0.088 0.000 2.383 217 S HA -0.074 4.396 4.470 0.000 0.000 0.229 217 S C 2.450 177.078 174.600 0.048 0.000 1.030 217 S CA 1.000 59.236 58.200 0.060 0.000 1.002 217 S CB -0.935 62.293 63.200 0.046 0.000 0.829 217 S HN 0.885 nan 8.310 nan 0.000 0.467 218 A N 1.824 124.680 122.820 0.059 0.000 1.858 218 A HA -0.151 4.169 4.320 0.000 0.000 0.216 218 A C 2.018 179.640 177.584 0.063 0.000 1.190 218 A CA 1.476 53.542 52.037 0.048 0.000 0.617 218 A CB -0.642 18.391 19.000 0.055 0.000 0.827 218 A HN 0.541 nan 8.150 nan 0.000 0.443 219 E N -0.127 120.153 120.200 0.133 0.000 2.085 219 E HA -0.123 4.227 4.350 0.000 0.000 0.194 219 E C 1.910 178.592 176.600 0.136 0.000 0.994 219 E CA 0.944 57.479 56.400 0.225 0.000 0.801 219 E CB -0.324 29.608 29.700 0.387 0.000 0.743 219 E HN 0.582 nan 8.360 nan 0.000 0.453 220 A N 0.981 123.825 122.820 0.039 0.000 2.263 220 A HA -0.127 4.193 4.320 0.000 0.000 0.205 220 A C 0.723 178.267 177.584 -0.066 0.000 1.226 220 A CA 0.760 52.758 52.037 -0.066 0.000 0.810 220 A CB -0.224 18.750 19.000 -0.043 0.000 0.784 220 A HN 0.182 nan 8.150 nan 0.000 0.486 221 E N -1.309 118.865 120.200 -0.045 0.000 3.067 221 E HA 0.123 4.473 4.350 0.000 0.000 0.188 221 E C -0.069 176.457 176.600 -0.123 0.000 0.964 221 E CA 0.014 56.369 56.400 -0.074 0.000 1.286 221 E CB 0.483 30.154 29.700 -0.049 0.000 1.051 221 E HN 0.675 nan 8.360 nan 0.000 0.465 222 E N -1.032 119.057 120.200 -0.185 0.000 2.536 222 E HA 0.078 4.428 4.350 0.000 0.000 0.220 222 E C 0.471 176.659 176.600 -0.687 0.000 0.876 222 E CA 0.107 56.254 56.400 -0.421 0.000 1.190 222 E CB 0.484 29.901 29.700 -0.471 0.000 1.191 222 E HN 0.245 nan 8.360 nan 0.000 0.557 223 W N 0.758 121.925 121.300 -0.222 0.000 2.873 223 W HA 0.429 5.089 4.660 0.000 0.000 0.282 223 W C 0.962 177.325 176.519 -0.260 0.000 1.118 223 W CA 0.422 57.605 57.345 -0.271 0.000 1.480 223 W CB 1.364 30.548 29.460 -0.461 0.000 0.954 223 W HN 0.124 nan 8.180 nan 0.000 0.591 224 G N -0.007 108.745 108.800 -0.080 0.000 2.320 224 G HA2 0.306 4.266 3.960 0.000 0.000 0.274 224 G HA3 0.306 4.266 3.960 0.000 0.000 0.274 224 G C -0.269 174.536 174.900 -0.159 0.000 1.324 224 G CA -0.166 44.866 45.100 -0.112 0.000 0.957 224 G HN 0.953 nan 8.290 nan 0.000 0.481 225 V N -1.917 117.912 119.914 -0.142 0.000 3.839 225 V HA 0.027 4.147 4.120 0.000 0.000 0.537 225 V C 0.490 176.516 176.094 -0.113 0.000 0.684 225 V CA 0.858 63.076 62.300 -0.136 0.000 2.092 225 V CB -1.443 30.268 31.823 -0.187 0.000 2.483 225 V HN 2.142 nan 8.190 nan 0.000 0.519 226 D N 2.789 123.142 120.400 -0.077 0.000 2.312 226 D HA 0.148 4.788 4.640 0.000 0.000 0.244 226 D C 0.303 176.578 176.300 -0.041 0.000 1.328 226 D CA 0.505 54.472 54.000 -0.054 0.000 0.965 226 D CB 0.383 41.158 40.800 -0.041 0.000 1.140 226 D HN 0.822 nan 8.370 nan 0.000 0.523 227 D N -1.348 119.042 120.400 -0.017 0.000 2.181 227 D HA 0.036 4.676 4.640 0.000 0.000 0.262 227 D C 0.676 176.985 176.300 0.015 0.000 1.222 227 D CA 1.140 55.147 54.000 0.012 0.000 0.993 227 D CB -0.139 40.674 40.800 0.021 0.000 1.160 227 D HN 0.768 nan 8.370 nan 0.000 0.528 228 D N -1.932 118.494 120.400 0.044 0.000 3.043 228 D HA -0.282 4.358 4.640 0.000 0.000 0.215 228 D C 0.624 176.938 176.300 0.022 0.000 1.165 228 D CA 1.450 55.480 54.000 0.050 0.000 0.953 228 D CB -0.563 40.249 40.800 0.019 0.000 1.115 228 D HN 0.212 nan 8.370 nan 0.000 0.392 229 Q N -1.269 118.546 119.800 0.025 0.000 2.384 229 Q HA 0.153 4.493 4.340 0.000 0.000 0.264 229 Q C 2.083 178.230 176.000 0.245 0.000 0.825 229 Q CA 0.704 56.490 55.803 -0.028 0.000 0.984 229 Q CB -0.070 28.625 28.738 -0.072 0.000 1.183 229 Q HN 0.705 nan 8.270 nan 0.000 0.537 230 R N 1.628 122.243 120.500 0.191 0.000 2.226 230 R HA -0.156 4.184 4.340 0.000 0.000 0.246 230 R C 1.722 178.252 176.300 0.383 0.000 1.161 230 R CA 1.747 57.992 56.100 0.241 0.000 0.997 230 R CB -0.673 29.714 30.300 0.144 0.000 0.870 230 R HN 0.134 nan 8.270 nan 0.000 0.465 231 R N -0.435 120.312 120.500 0.412 0.000 2.323 231 R HA 0.043 4.383 4.340 0.000 0.000 0.198 231 R C 0.303 176.854 176.300 0.417 0.000 0.988 231 R CA 0.583 56.914 56.100 0.385 0.000 1.041 231 R CB -0.013 30.475 30.300 0.314 0.000 0.926 231 R HN 0.181 nan 8.270 nan 0.000 0.476 232 F N 0.075 120.137 119.950 0.187 0.000 2.641 232 F HA 0.416 4.943 4.527 0.000 0.000 0.302 232 F C -0.379 175.260 175.800 -0.269 0.000 1.098 232 F CA -1.131 56.850 58.000 -0.030 0.000 1.318 232 F CB 0.242 39.173 39.000 -0.116 0.000 1.035 232 F HN -0.166 nan 8.300 nan 0.000 0.551 233 F N -0.715 119.419 119.950 0.307 0.000 2.599 233 F HA 0.683 5.210 4.527 0.000 0.000 0.311 233 F C -0.274 175.760 175.800 0.391 0.000 1.076 233 F CA -1.862 56.330 58.000 0.319 0.000 0.937 233 F CB 1.941 41.061 39.000 0.201 0.000 1.282 233 F HN -0.329 nan 8.300 nan 0.000 0.460 234 V N -0.363 119.929 119.914 0.630 0.000 3.087 234 V HA 0.684 4.804 4.120 0.000 0.000 0.306 234 V C -1.190 175.030 176.094 0.210 0.000 1.187 234 V CA -1.142 61.418 62.300 0.433 0.000 0.999 234 V CB 2.002 34.005 31.823 0.300 0.000 1.049 234 V HN 0.847 nan 8.190 nan 0.000 0.431 235 R N 1.175 121.586 120.500 -0.148 0.000 2.514 235 R HA 0.608 4.948 4.340 0.000 0.000 0.301 235 R C -0.557 175.646 176.300 -0.162 0.000 0.962 235 R CA -0.592 55.137 56.100 -0.620 0.000 0.882 235 R CB 1.586 31.295 30.300 -0.986 0.000 1.143 235 R HN 0.824 nan 8.270 nan 0.000 0.452 236 F N 2.627 122.327 119.950 -0.417 0.000 2.414 236 F HA 0.421 4.948 4.527 -0.000 0.000 0.255 236 F C 0.715 176.098 175.800 -0.695 0.000 1.032 236 F CA 1.344 59.145 58.000 -0.330 0.000 1.049 236 F CB -0.515 38.487 39.000 0.004 0.000 1.140 236 F HN 0.726 nan 8.300 nan 0.000 0.643 237 G N 1.488 109.772 108.800 -0.861 0.000 3.149 237 G HA2 -0.155 3.805 3.960 0.000 0.000 0.685 237 G HA3 -0.155 3.805 3.960 0.000 0.000 0.685 237 G C -1.063 173.097 174.900 -1.234 0.000 1.589 237 G CA -0.154 44.444 45.100 -0.838 0.000 1.187 237 G HN 0.594 nan 8.290 nan 0.000 0.604 238 V N 2.648 122.213 119.914 -0.582 0.000 2.348 238 V HA 0.407 4.527 4.120 0.000 0.000 0.270 238 V C 1.521 177.431 176.094 -0.307 0.000 1.037 238 V CA 0.814 62.738 62.300 -0.627 0.000 0.872 238 V CB 1.189 32.722 31.823 -0.483 0.000 1.002 238 V HN 1.334 nan 8.190 nan 0.000 0.464 239 S N 4.578 120.140 115.700 -0.230 0.000 2.489 239 S HA 0.094 4.564 4.470 0.000 0.000 0.228 239 S C 0.640 175.153 174.600 -0.147 0.000 0.995 239 S CA 0.614 58.804 58.200 -0.016 0.000 0.934 239 S CB -0.045 63.232 63.200 0.128 0.000 0.771 239 S HN 0.727 nan 8.310 nan 0.000 0.522 240 K N -0.245 119.984 120.400 -0.285 0.000 2.575 240 K HA 0.594 4.914 4.320 0.000 0.000 0.255 240 K C -1.640 174.802 176.600 -0.265 0.000 0.953 240 K CA -0.245 55.912 56.287 -0.217 0.000 0.840 240 K CB 1.505 33.910 32.500 -0.158 0.000 1.303 240 K HN 0.194 nan 8.250 nan 0.000 0.438 241 A N 2.530 125.273 122.820 -0.128 0.000 2.602 241 A HA 0.524 4.844 4.320 0.000 0.000 0.290 241 A C -0.993 176.545 177.584 -0.076 0.000 1.114 241 A CA -0.686 51.345 52.037 -0.010 0.000 0.683 241 A CB 1.481 20.510 19.000 0.049 0.000 1.281 241 A HN 0.780 nan 8.150 nan 0.000 0.416 242 N N -1.495 117.100 118.700 -0.174 0.000 2.239 242 N HA 0.209 4.949 4.740 0.000 0.000 0.208 242 N C -1.144 173.923 175.510 -0.740 0.000 1.200 242 N CA 0.839 53.547 53.050 -0.570 0.000 0.895 242 N CB 0.661 38.584 38.487 -0.939 0.000 1.085 242 N HN 0.638 nan 8.380 nan 0.000 0.500 243 Y N -0.075 120.329 120.300 0.172 0.000 2.576 243 Y HA 0.641 5.191 4.550 0.000 0.000 0.346 243 Y C 0.903 176.922 175.900 0.198 0.000 1.018 243 Y CA -0.872 57.352 58.100 0.208 0.000 1.050 243 Y CB 1.739 40.365 38.460 0.277 0.000 1.280 243 Y HN 0.069 nan 8.280 nan 0.000 0.474 244 G N 0.208 109.191 108.800 0.306 0.000 2.661 244 G HA2 0.331 4.291 3.960 0.000 0.000 0.685 244 G HA3 0.331 4.291 3.960 0.000 0.000 0.685 244 G C -1.126 173.800 174.900 0.043 0.000 1.298 244 G CA -0.707 44.438 45.100 0.075 0.000 0.855 244 G HN 1.155 nan 8.290 nan 0.000 0.560 245 A N 0.697 123.516 122.820 -0.000 0.000 2.363 245 A HA 0.776 5.096 4.320 0.000 0.000 0.270 245 A C -1.491 176.111 177.584 0.031 0.000 1.121 245 A CA -0.694 51.354 52.037 0.018 0.000 0.800 245 A CB -0.077 18.930 19.000 0.012 0.000 1.052 245 A HN 0.732 nan 8.150 nan 0.000 0.493 246 P HA 0.013 nan 4.420 nan 0.000 0.261 246 P C -0.721 176.613 177.300 0.057 0.000 1.173 246 P CA 0.575 63.696 63.100 0.035 0.000 0.760 246 P CB 0.020 31.723 31.700 0.005 0.000 0.783 247 F N 3.408 123.317 119.950 -0.068 0.000 2.396 247 F HA 0.517 5.044 4.527 0.000 0.000 0.343 247 F C 0.099 175.843 175.800 -0.094 0.000 1.104 247 F CA -0.751 57.203 58.000 -0.076 0.000 1.161 247 F CB 0.714 39.659 39.000 -0.093 0.000 1.146 247 F HN 0.330 nan 8.300 nan 0.000 0.522 248 A N 4.820 127.181 122.820 -0.766 0.000 2.301 248 A HA 0.337 4.657 4.320 0.000 0.000 0.298 248 A C -0.439 176.775 177.584 -0.617 0.000 1.185 248 A CA -0.771 50.950 52.037 -0.527 0.000 0.830 248 A CB 0.024 18.790 19.000 -0.391 0.000 1.112 248 A HN 0.745 nan 8.150 nan 0.000 0.508 249 D N 1.020 121.223 120.400 -0.327 0.000 2.478 249 D HA 0.227 4.867 4.640 0.000 0.000 0.234 249 D C 0.409 176.468 176.300 -0.402 0.000 1.154 249 D CA 1.121 54.930 54.000 -0.320 0.000 0.874 249 D CB 0.359 41.014 40.800 -0.243 0.000 1.198 249 D HN 0.506 nan 8.370 nan 0.000 0.455 250 R N 0.733 120.964 120.500 -0.450 0.000 2.795 250 R HA 0.484 4.824 4.340 0.000 0.000 0.275 250 R C -0.976 174.853 176.300 -0.785 0.000 0.981 250 R CA -0.893 54.891 56.100 -0.525 0.000 0.917 250 R CB 1.622 31.663 30.300 -0.432 0.000 1.202 250 R HN 0.403 nan 8.270 nan 0.000 0.469 251 W N 1.603 122.558 121.300 -0.574 0.000 2.573 251 W HA 0.493 5.153 4.660 0.000 0.000 0.326 251 W C -0.684 175.544 176.519 -0.485 0.000 1.049 251 W CA -0.284 56.796 57.345 -0.442 0.000 1.220 251 W CB 1.154 30.413 29.460 -0.335 0.000 1.373 251 W HN 0.340 nan 8.180 nan 0.000 0.507 252 F N 2.036 122.207 119.950 0.368 0.000 2.563 252 F HA 0.531 5.058 4.527 0.000 0.000 0.316 252 F C 0.243 176.135 175.800 0.154 0.000 1.076 252 F CA -1.434 56.682 58.000 0.194 0.000 0.921 252 F CB 1.924 40.963 39.000 0.065 0.000 1.209 252 F HN 0.057 nan 8.300 nan 0.000 0.462 253 R N 1.750 122.390 120.500 0.233 0.000 2.460 253 R HA 0.417 4.757 4.340 0.000 0.000 0.303 253 R C -0.522 175.825 176.300 0.079 0.000 0.968 253 R CA -0.901 55.112 56.100 -0.145 0.000 0.889 253 R CB 1.363 31.570 30.300 -0.155 0.000 1.123 253 R HN 0.704 nan 8.270 nan 0.000 0.455 254 R N 4.061 124.536 120.500 -0.043 0.000 2.308 254 R HA 0.123 4.463 4.340 0.000 0.000 0.325 254 R C -0.274 176.055 176.300 0.048 0.000 1.161 254 R CA -0.139 55.956 56.100 -0.007 0.000 1.022 254 R CB -0.028 30.208 30.300 -0.106 0.000 1.091 254 R HN 0.689 nan 8.270 nan 0.000 0.497 255 H N 1.125 120.147 119.070 -0.078 0.000 2.309 255 H HA 0.027 4.583 4.556 0.000 0.000 0.341 255 H C -0.170 175.153 175.328 -0.009 0.000 1.677 255 H CA -0.700 55.342 56.048 -0.010 0.000 1.440 255 H CB 0.688 30.476 29.762 0.043 0.000 1.693 255 H HN 0.503 nan 8.280 nan 0.000 0.608 256 D N -0.013 120.499 120.400 0.187 0.000 2.493 256 D HA 0.002 4.642 4.640 0.000 0.000 0.240 256 D C 1.231 177.599 176.300 0.113 0.000 1.142 256 D CA 1.422 55.493 54.000 0.117 0.000 0.872 256 D CB 0.918 41.792 40.800 0.124 0.000 1.173 256 D HN 0.871 nan 8.370 nan 0.000 0.467 257 G N 1.884 110.726 108.800 0.069 0.000 2.199 257 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 257 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 257 G C 1.027 175.944 174.900 0.029 0.000 0.982 257 G CA 0.316 45.461 45.100 0.075 0.000 0.632 257 G HN 1.241 nan 8.290 nan 0.000 0.529 258 G N -1.923 106.875 108.800 -0.003 0.000 2.238 258 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 258 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 258 G C 0.743 175.597 174.900 -0.077 0.000 0.996 258 G CA 0.544 45.619 45.100 -0.042 0.000 0.632 258 G HN 1.685 nan 8.290 nan 0.000 0.503 259 V N 2.090 121.948 119.914 -0.093 0.000 2.872 259 V HA 0.205 4.325 4.120 0.000 0.000 0.302 259 V C 1.101 177.028 176.094 -0.277 0.000 1.166 259 V CA 0.953 63.112 62.300 -0.234 0.000 1.298 259 V CB 0.826 32.422 31.823 -0.378 0.000 0.894 259 V HN 0.414 nan 8.190 nan 0.000 0.509 260 L N 5.615 126.609 121.223 -0.383 0.000 2.334 260 L HA 0.674 5.014 4.340 0.000 0.000 0.276 260 L C -0.089 176.487 176.870 -0.490 0.000 1.014 260 L CA -0.607 53.997 54.840 -0.394 0.000 0.815 260 L CB 1.625 43.360 42.059 -0.540 0.000 1.268 260 L HN 0.602 nan 8.230 nan 0.000 0.428 261 K N 2.247 122.468 120.400 -0.298 0.000 2.508 261 K HA 0.391 4.711 4.320 0.000 0.000 0.260 261 K C -2.168 174.581 176.600 0.248 0.000 0.949 261 K CA -1.615 54.568 56.287 -0.173 0.000 0.834 261 K CB 2.531 34.792 32.500 -0.398 0.000 1.365 261 K HN 0.083 nan 8.250 nan 0.000 0.437 262 P HA -0.324 nan 4.420 nan 0.000 0.206 262 P C -0.255 177.213 177.300 0.281 0.000 1.142 262 P CA 1.972 65.279 63.100 0.345 0.000 0.946 262 P CB 0.060 31.886 31.700 0.209 0.000 0.777 263 A N 0.000 122.956 122.820 0.227 0.000 2.254 263 A HA 0.000 4.320 4.320 0.000 0.000 0.244 263 A CA 0.000 52.179 52.037 0.237 0.000 0.836 263 A CB 0.000 19.178 19.000 0.297 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486