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 1gnh_1_I DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.002 176.000 0.004 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 T N 0.367 114.934 114.554 0.021 0.000 2.829 2 T HA 0.285 4.635 4.350 0.000 0.000 0.280 2 T C -0.482 174.173 174.700 -0.076 0.000 0.999 2 T CA -0.550 61.551 62.100 0.002 0.000 0.983 2 T CB 1.984 70.912 68.868 0.099 0.000 0.968 2 T HN 0.009 nan 8.240 nan 0.000 0.446 3 D N 3.238 123.584 120.400 -0.090 0.000 2.422 3 D HA 0.130 4.770 4.640 0.000 0.000 0.227 3 D C 0.675 176.847 176.300 -0.214 0.000 1.190 3 D CA -0.451 53.473 54.000 -0.127 0.000 0.905 3 D CB 0.560 41.316 40.800 -0.074 0.000 1.034 3 D HN 0.262 nan 8.370 nan 0.000 0.507 4 M N 1.407 120.746 119.600 -0.435 0.000 2.633 4 M HA 0.024 4.504 4.480 0.000 0.000 0.226 4 M C 0.471 176.580 176.300 -0.318 0.000 1.137 4 M CA 0.093 54.982 55.300 -0.685 0.000 1.020 4 M CB -1.077 30.490 32.600 -1.721 0.000 1.675 4 M HN 0.094 nan 8.290 nan 0.000 0.500 5 S N 1.014 116.657 115.700 -0.095 0.000 2.563 5 S HA 0.059 4.529 4.470 0.000 0.000 0.294 5 S C 1.211 175.849 174.600 0.063 0.000 1.279 5 S CA 0.215 58.467 58.200 0.087 0.000 1.069 5 S CB 0.300 63.524 63.200 0.040 0.000 0.828 5 S HN 0.541 nan 8.310 nan 0.000 0.497 6 R N 0.283 120.851 120.500 0.114 0.000 3.989 6 R HA -0.175 4.165 4.340 0.000 0.000 0.377 6 R C -0.764 175.517 176.300 -0.031 0.000 1.158 6 R CA 1.450 57.560 56.100 0.017 0.000 1.035 6 R CB -1.406 28.880 30.300 -0.023 0.000 1.557 6 R HN 0.634 nan 8.270 nan 0.000 0.551 7 K N -0.832 119.595 120.400 0.046 0.000 2.295 7 K HA 0.854 5.174 4.320 0.000 0.000 0.239 7 K C -1.061 175.579 176.600 0.066 0.000 0.991 7 K CA -0.372 55.895 56.287 -0.033 0.000 0.845 7 K CB 2.113 34.536 32.500 -0.127 0.000 1.197 7 K HN 0.139 nan 8.250 nan 0.000 0.441 8 A N 1.154 123.936 122.820 -0.064 0.000 2.549 8 A HA 0.657 4.977 4.320 0.000 0.000 0.297 8 A C -1.672 175.883 177.584 -0.048 0.000 1.061 8 A CA -0.725 51.328 52.037 0.027 0.000 0.690 8 A CB 0.575 19.529 19.000 -0.076 0.000 1.287 8 A HN 0.479 nan 8.150 nan 0.000 0.402 9 F N 0.811 120.869 119.950 0.179 0.000 2.396 9 F HA 0.505 5.032 4.527 0.000 0.000 0.343 9 F C 0.584 176.301 175.800 -0.139 0.000 1.104 9 F CA -0.332 57.638 58.000 -0.050 0.000 1.161 9 F CB 1.894 40.844 39.000 -0.084 0.000 1.146 9 F HN 0.368 nan 8.300 nan 0.000 0.522 10 V N 5.563 125.444 119.914 -0.055 0.000 2.443 10 V HA 0.514 4.634 4.120 0.000 0.000 0.293 10 V C -1.355 174.643 176.094 -0.161 0.000 1.021 10 V CA -0.725 61.553 62.300 -0.037 0.000 0.848 10 V CB 0.759 32.629 31.823 0.078 0.000 0.998 10 V HN 0.518 nan 8.190 nan 0.000 0.424 11 F N 8.097 128.151 119.950 0.174 0.000 2.309 11 F HA 0.503 5.030 4.527 0.000 0.000 0.366 11 F C -1.547 174.318 175.800 0.109 0.000 1.104 11 F CA -2.210 55.862 58.000 0.119 0.000 1.179 11 F CB 1.233 40.272 39.000 0.064 0.000 1.437 11 F HN 0.399 nan 8.300 nan 0.000 0.528 12 P HA -0.122 nan 4.420 nan 0.000 0.218 12 P C -0.467 176.915 177.300 0.136 0.000 1.149 12 P CA 1.332 64.536 63.100 0.174 0.000 0.817 12 P CB 0.186 31.999 31.700 0.188 0.000 0.785 13 K N -1.095 119.398 120.400 0.155 0.000 2.482 13 K HA 0.384 4.705 4.320 0.000 0.000 0.257 13 K C -0.742 175.917 176.600 0.098 0.000 0.969 13 K CA -1.031 55.320 56.287 0.107 0.000 0.842 13 K CB 1.630 34.185 32.500 0.093 0.000 1.359 13 K HN -0.268 nan 8.250 nan 0.000 0.441 14 E N 1.749 121.990 120.200 0.068 0.000 2.498 14 E HA 0.010 4.360 4.350 0.000 0.000 0.252 14 E C -0.810 175.825 176.600 0.060 0.000 1.025 14 E CA 0.131 56.564 56.400 0.054 0.000 0.938 14 E CB 0.449 30.177 29.700 0.048 0.000 0.947 14 E HN 0.636 nan 8.360 nan 0.000 0.478 15 S N 2.792 118.524 115.700 0.053 0.000 2.704 15 S HA 0.326 4.796 4.470 0.000 0.000 0.296 15 S C -0.063 174.574 174.600 0.062 0.000 1.138 15 S CA -0.875 57.362 58.200 0.062 0.000 0.875 15 S CB 1.741 64.986 63.200 0.075 0.000 1.151 15 S HN 0.527 nan 8.310 nan 0.000 0.500 16 D N -0.652 119.802 120.400 0.089 0.000 2.489 16 D HA 0.155 4.795 4.640 0.000 0.000 0.231 16 D C 1.518 177.936 176.300 0.197 0.000 1.114 16 D CA 1.105 55.181 54.000 0.127 0.000 0.842 16 D CB 0.511 41.378 40.800 0.111 0.000 1.133 16 D HN 0.698 nan 8.370 nan 0.000 0.506 17 T N -2.996 111.657 114.554 0.164 0.000 2.969 17 T HA 0.262 4.612 4.350 0.000 0.000 0.250 17 T C 0.794 175.608 174.700 0.189 0.000 1.021 17 T CA -0.258 61.970 62.100 0.214 0.000 1.003 17 T CB 0.144 69.094 68.868 0.136 0.000 1.040 17 T HN -0.182 nan 8.240 nan 0.000 0.492 18 S N 2.401 118.166 115.700 0.109 0.000 2.523 18 S HA 0.621 5.091 4.470 0.000 0.000 0.275 18 S C -0.839 173.827 174.600 0.109 0.000 1.281 18 S CA -0.737 57.514 58.200 0.084 0.000 1.050 18 S CB -0.033 63.269 63.200 0.170 0.000 0.937 18 S HN 0.715 nan 8.310 nan 0.000 0.492 19 Y N -1.077 119.225 120.300 0.004 0.000 2.774 19 Y HA 0.634 5.184 4.550 0.000 0.000 0.346 19 Y C -2.018 173.881 175.900 -0.001 0.000 1.222 19 Y CA -1.425 56.629 58.100 -0.077 0.000 1.088 19 Y CB 0.505 38.733 38.460 -0.386 0.000 1.354 19 Y HN 0.283 nan 8.280 nan 0.000 0.455 20 V N 2.086 122.090 119.914 0.149 0.000 2.531 20 V HA 0.576 4.696 4.120 0.000 0.000 0.301 20 V C -0.540 175.630 176.094 0.127 0.000 1.034 20 V CA -0.563 61.712 62.300 -0.042 0.000 0.865 20 V CB 1.615 33.187 31.823 -0.417 0.000 0.995 20 V HN 0.851 nan 8.190 nan 0.000 0.424 21 S N 4.905 120.699 115.700 0.158 0.000 2.480 21 S HA 0.713 5.183 4.470 0.000 0.000 0.286 21 S C -0.825 173.864 174.600 0.148 0.000 1.180 21 S CA -0.450 57.846 58.200 0.159 0.000 1.075 21 S CB 0.581 63.889 63.200 0.180 0.000 0.996 21 S HN 0.449 nan 8.310 nan 0.000 0.487 22 L N 4.699 126.001 121.223 0.131 0.000 2.307 22 L HA 0.559 4.899 4.340 0.000 0.000 0.284 22 L C -0.241 176.703 176.870 0.123 0.000 1.023 22 L CA -0.189 54.762 54.840 0.186 0.000 0.810 22 L CB 1.436 43.642 42.059 0.246 0.000 1.231 22 L HN 0.579 nan 8.230 nan 0.000 0.423 23 K N 2.627 123.106 120.400 0.132 0.000 2.263 23 K HA 0.738 5.058 4.320 0.000 0.000 0.272 23 K C -0.616 176.050 176.600 0.110 0.000 1.033 23 K CA -0.037 56.306 56.287 0.093 0.000 0.884 23 K CB 1.386 33.930 32.500 0.073 0.000 1.107 23 K HN 0.655 nan 8.250 nan 0.000 0.460 24 A N 4.347 127.231 122.820 0.106 0.000 2.318 24 A HA 0.500 4.820 4.320 0.000 0.000 0.324 24 A C -2.163 175.486 177.584 0.107 0.000 1.170 24 A CA -1.440 50.673 52.037 0.126 0.000 0.810 24 A CB 0.406 19.509 19.000 0.172 0.000 1.198 24 A HN 0.603 nan 8.150 nan 0.000 0.484 25 P HA 0.257 nan 4.420 nan 0.000 0.219 25 P C -0.942 176.418 177.300 0.100 0.000 1.832 25 P CA -0.172 62.981 63.100 0.088 0.000 1.014 25 P CB -0.043 31.703 31.700 0.076 0.000 1.939 26 L N 2.522 123.813 121.223 0.114 0.000 2.326 26 L HA 0.275 4.615 4.340 0.000 0.000 0.278 26 L C 1.593 178.529 176.870 0.109 0.000 1.092 26 L CA 0.636 55.554 54.840 0.130 0.000 0.810 26 L CB 1.244 43.405 42.059 0.169 0.000 1.153 26 L HN 0.228 nan 8.230 nan 0.000 0.439 27 T N -0.371 114.247 114.554 0.106 0.000 3.098 27 T HA 0.278 4.628 4.350 0.000 0.000 0.246 27 T C 0.695 175.450 174.700 0.092 0.000 0.983 27 T CA -0.298 61.855 62.100 0.088 0.000 1.094 27 T CB 0.205 69.119 68.868 0.076 0.000 1.035 27 T HN 0.194 nan 8.240 nan 0.000 0.456 28 K N 3.295 123.758 120.400 0.106 0.000 2.143 28 K HA 0.460 4.780 4.320 0.000 0.000 0.272 28 K C -2.617 174.063 176.600 0.132 0.000 1.001 28 K CA -2.395 53.957 56.287 0.108 0.000 0.915 28 K CB 1.137 33.703 32.500 0.110 0.000 1.047 28 K HN 0.291 nan 8.250 nan 0.000 0.458 29 P HA 0.123 nan 4.420 nan 0.000 0.275 29 P C -0.467 176.945 177.300 0.186 0.000 1.228 29 P CA -0.616 62.573 63.100 0.147 0.000 0.786 29 P CB 0.575 32.340 31.700 0.108 0.000 0.927 30 L N 3.766 125.130 121.223 0.234 0.000 2.367 30 L HA 0.156 4.496 4.340 0.000 0.000 0.275 30 L C 1.555 178.672 176.870 0.411 0.000 1.129 30 L CA 0.655 55.685 54.840 0.318 0.000 0.839 30 L CB -0.182 42.083 42.059 0.343 0.000 1.133 30 L HN 0.389 nan 8.230 nan 0.000 0.453 31 K N 1.943 122.548 120.400 0.341 0.000 2.374 31 K HA 0.537 4.857 4.320 0.000 0.000 0.202 31 K C -0.057 176.584 176.600 0.068 0.000 1.040 31 K CA 0.145 56.571 56.287 0.233 0.000 1.085 31 K CB 1.164 33.734 32.500 0.117 0.000 0.873 31 K HN 0.701 nan 8.250 nan 0.000 0.539 32 A N 0.671 123.664 122.820 0.288 0.000 2.522 32 A HA 0.646 4.967 4.320 0.000 0.000 0.291 32 A C -1.689 176.186 177.584 0.485 0.000 1.039 32 A CA -0.935 51.207 52.037 0.175 0.000 0.643 32 A CB 0.638 19.638 19.000 0.001 0.000 1.310 32 A HN 0.128 nan 8.150 nan 0.000 0.436 33 F N -2.401 117.702 119.950 0.255 0.000 2.799 33 F HA 0.788 5.315 4.527 0.000 0.000 0.316 33 F C -0.898 174.967 175.800 0.109 0.000 1.155 33 F CA -0.460 57.655 58.000 0.192 0.000 0.916 33 F CB 1.059 40.193 39.000 0.223 0.000 1.294 33 F HN 0.625 nan 8.300 nan 0.000 0.447 34 T N 2.045 116.761 114.554 0.271 0.000 2.991 34 T HA 0.612 4.962 4.350 0.000 0.000 0.303 34 T C -1.690 173.185 174.700 0.291 0.000 1.015 34 T CA -0.713 61.434 62.100 0.077 0.000 1.007 34 T CB 1.568 70.283 68.868 -0.255 0.000 1.034 34 T HN 1.291 nan 8.240 nan 0.000 0.446 35 V N 2.706 122.706 119.914 0.144 0.000 2.577 35 V HA 0.767 4.887 4.120 0.000 0.000 0.303 35 V C -0.958 175.050 176.094 -0.144 0.000 1.042 35 V CA -0.426 61.879 62.300 0.009 0.000 0.872 35 V CB 0.612 32.293 31.823 -0.238 0.000 0.998 35 V HN 1.092 nan 8.190 nan 0.000 0.423 36 c N 6.873 125.423 118.600 -0.084 0.000 2.493 36 c HA 0.991 5.561 4.570 0.000 0.000 0.326 36 c C -0.359 173.572 174.090 -0.265 0.000 1.200 36 c CA -0.679 55.505 56.329 -0.242 0.000 1.739 36 c CB 0.766 43.209 42.510 -0.112 0.000 2.300 36 c HN 1.203 nan 8.230 nan 0.000 0.500 37 L N 0.024 121.004 121.223 -0.406 0.000 2.775 37 L HA 0.644 4.984 4.340 0.000 0.000 0.263 37 L C -1.169 175.508 176.870 -0.322 0.000 1.017 37 L CA -0.531 54.147 54.840 -0.271 0.000 0.891 37 L CB 1.224 43.191 42.059 -0.153 0.000 1.482 37 L HN 0.712 nan 8.230 nan 0.000 0.410 38 H N 0.251 119.139 119.070 -0.303 0.000 2.529 38 H HA 0.830 5.386 4.556 0.000 0.000 0.348 38 H C -1.465 173.577 175.328 -0.476 0.000 1.079 38 H CA -0.245 55.457 56.048 -0.577 0.000 1.198 38 H CB 1.722 30.811 29.762 -1.123 0.000 1.521 38 H HN 0.698 nan 8.280 nan 0.000 0.514 39 F N 2.192 121.943 119.950 -0.332 0.000 2.643 39 F HA 0.547 5.074 4.527 0.000 0.000 0.314 39 F C -2.292 173.555 175.800 0.079 0.000 1.096 39 F CA -1.172 56.782 58.000 -0.077 0.000 0.953 39 F CB 1.484 40.514 39.000 0.051 0.000 1.345 39 F HN 0.417 nan 8.300 nan 0.000 0.468 40 Y N 1.641 122.037 120.300 0.159 0.000 2.287 40 Y HA 0.585 5.135 4.550 0.000 0.000 0.325 40 Y C -1.261 174.726 175.900 0.144 0.000 1.139 40 Y CA -1.005 57.147 58.100 0.086 0.000 1.167 40 Y CB 1.216 39.850 38.460 0.290 0.000 1.158 40 Y HN 1.095 nan 8.280 nan 0.000 0.434 41 T N 3.145 117.746 114.554 0.078 0.000 2.841 41 T HA 0.380 4.730 4.350 0.000 0.000 0.296 41 T C -0.202 174.408 174.700 -0.151 0.000 1.166 41 T CA -0.362 61.649 62.100 -0.149 0.000 1.007 41 T CB 1.956 70.666 68.868 -0.263 0.000 1.253 41 T HN 0.731 nan 8.240 nan 0.000 0.511 42 E N 0.884 120.988 120.200 -0.160 0.000 2.526 42 E HA 0.199 4.549 4.350 0.000 0.000 0.208 42 E C 1.151 177.733 176.600 -0.031 0.000 0.997 42 E CA -0.029 56.322 56.400 -0.082 0.000 0.961 42 E CB 0.233 29.885 29.700 -0.081 0.000 1.030 42 E HN 0.363 nan 8.360 nan 0.000 0.483 43 L N 0.479 121.671 121.223 -0.051 0.000 2.141 43 L HA -0.092 4.248 4.340 0.000 0.000 0.209 43 L C 2.050 179.048 176.870 0.213 0.000 1.094 43 L CA 1.357 56.242 54.840 0.075 0.000 0.763 43 L CB -0.786 41.314 42.059 0.069 0.000 0.908 43 L HN 0.062 nan 8.230 nan 0.000 0.437 44 S N -0.461 115.346 115.700 0.178 0.000 2.422 44 S HA -0.292 4.178 4.470 0.000 0.000 0.241 44 S C 1.941 176.721 174.600 0.299 0.000 1.076 44 S CA 1.894 60.125 58.200 0.051 0.000 1.066 44 S CB -0.518 62.453 63.200 -0.381 0.000 0.890 44 S HN 0.534 nan 8.310 nan 0.000 0.465 45 S N -0.032 115.776 115.700 0.179 0.000 2.528 45 S HA 0.046 4.516 4.470 0.000 0.000 0.219 45 S C 1.942 176.633 174.600 0.151 0.000 0.985 45 S CA 0.926 59.224 58.200 0.165 0.000 0.914 45 S CB 0.075 63.337 63.200 0.103 0.000 0.776 45 S HN 0.877 nan 8.310 nan 0.000 0.526 46 T N 0.219 114.870 114.554 0.161 0.000 3.125 46 T HA 0.272 4.622 4.350 0.000 0.000 0.252 46 T C 0.529 175.314 174.700 0.142 0.000 0.981 46 T CA -0.479 61.698 62.100 0.128 0.000 1.069 46 T CB 0.214 69.141 68.868 0.097 0.000 1.091 46 T HN 0.456 nan 8.240 nan 0.000 0.460 47 R N 0.133 120.745 120.500 0.188 0.000 2.885 47 R HA 0.777 5.117 4.340 0.000 0.000 0.260 47 R C -0.037 176.396 176.300 0.221 0.000 1.107 47 R CA -0.927 55.280 56.100 0.178 0.000 0.978 47 R CB 0.779 31.169 30.300 0.151 0.000 1.227 47 R HN 0.177 nan 8.270 nan 0.000 0.473 48 G N -0.297 108.589 108.800 0.143 0.000 2.502 48 G HA2 0.578 4.538 3.960 0.000 0.000 0.305 48 G HA3 0.578 4.538 3.960 0.000 0.000 0.305 48 G C -1.406 173.398 174.900 -0.161 0.000 1.190 48 G CA -0.640 44.431 45.100 -0.047 0.000 0.933 48 G HN 0.652 nan 8.290 nan 0.000 0.503 49 Y N -2.109 117.750 120.300 -0.734 0.000 2.604 49 Y HA 0.691 5.241 4.550 0.000 0.000 0.331 49 Y C -0.411 174.937 175.900 -0.920 0.000 1.158 49 Y CA -1.662 56.084 58.100 -0.590 0.000 1.056 49 Y CB 1.054 39.362 38.460 -0.254 0.000 1.330 49 Y HN 0.589 nan 8.280 nan 0.000 0.457 50 S N 1.734 117.381 115.700 -0.088 0.000 2.475 50 S HA 0.538 5.008 4.470 0.000 0.000 0.281 50 S C 0.286 174.937 174.600 0.085 0.000 1.198 50 S CA -0.540 57.718 58.200 0.096 0.000 1.063 50 S CB 0.128 63.456 63.200 0.213 0.000 0.972 50 S HN 0.731 nan 8.310 nan 0.000 0.486 51 I N 3.226 123.870 120.570 0.123 0.000 2.512 51 I HA 0.300 4.470 4.170 0.000 0.000 0.247 51 I C -0.056 176.202 176.117 0.235 0.000 1.094 51 I CA 0.356 61.708 61.300 0.087 0.000 1.427 51 I CB 0.179 38.172 38.000 -0.012 0.000 1.149 51 I HN 0.563 nan 8.210 nan 0.000 0.438 52 F N 0.612 120.625 119.950 0.105 0.000 2.562 52 F HA 0.478 5.005 4.527 0.000 0.000 0.319 52 F C -0.430 175.449 175.800 0.132 0.000 1.154 52 F CA -0.725 57.349 58.000 0.122 0.000 0.931 52 F CB 1.765 40.853 39.000 0.147 0.000 1.198 52 F HN -0.363 nan 8.300 nan 0.000 0.444 53 S N 6.241 121.733 115.700 -0.347 0.000 2.669 53 S HA 0.362 4.832 4.470 0.000 0.000 0.315 53 S C -1.740 172.641 174.600 -0.365 0.000 1.106 53 S CA -0.294 57.762 58.200 -0.239 0.000 1.107 53 S CB 0.123 63.247 63.200 -0.126 0.000 0.990 53 S HN 0.584 nan 8.310 nan 0.000 0.471 54 Y N 4.662 124.726 120.300 -0.394 0.000 2.417 54 Y HA 0.654 5.204 4.550 0.000 0.000 0.336 54 Y C -0.149 175.651 175.900 -0.168 0.000 0.961 54 Y CA -0.437 57.478 58.100 -0.308 0.000 1.215 54 Y CB 0.616 38.951 38.460 -0.208 0.000 1.120 54 Y HN 0.739 nan 8.280 nan 0.000 0.499 55 A N 4.227 126.889 122.820 -0.263 0.000 2.356 55 A HA 0.855 5.175 4.320 0.000 0.000 0.323 55 A C -0.578 176.958 177.584 -0.080 0.000 1.119 55 A CA -0.583 51.376 52.037 -0.130 0.000 0.790 55 A CB 1.138 20.060 19.000 -0.130 0.000 1.273 55 A HN 0.641 nan 8.150 nan 0.000 0.452 56 T N 0.463 115.092 114.554 0.124 0.000 2.940 56 T HA 0.353 4.703 4.350 0.000 0.000 0.288 56 T C 1.023 175.887 174.700 0.273 0.000 1.045 56 T CA -0.718 61.526 62.100 0.241 0.000 1.018 56 T CB 1.686 70.639 68.868 0.142 0.000 1.151 56 T HN 0.620 nan 8.240 nan 0.000 0.529 57 K N 0.165 120.594 120.400 0.048 0.000 2.057 57 K HA -0.100 4.220 4.320 0.000 0.000 0.207 57 K C 2.391 178.972 176.600 -0.031 0.000 1.049 57 K CA 1.114 57.318 56.287 -0.138 0.000 0.931 57 K CB -0.038 32.241 32.500 -0.367 0.000 0.714 57 K HN 0.265 nan 8.250 nan 0.000 0.440 58 R N 1.187 121.683 120.500 -0.007 0.000 2.093 58 R HA -0.057 4.283 4.340 0.000 0.000 0.224 58 R C 0.243 176.565 176.300 0.035 0.000 1.101 58 R CA 1.275 57.382 56.100 0.011 0.000 0.979 58 R CB 0.084 30.396 30.300 0.021 0.000 0.877 58 R HN -0.042 nan 8.270 nan 0.000 0.441 59 Q N 0.618 120.455 119.800 0.062 0.000 2.303 59 Q HA 0.154 4.494 4.340 0.000 0.000 0.267 59 Q C -0.558 175.475 176.000 0.054 0.000 1.011 59 Q CA -0.349 55.488 55.803 0.056 0.000 0.740 59 Q CB 1.642 30.431 28.738 0.086 0.000 1.250 59 Q HN 0.334 nan 8.270 nan 0.000 0.458 60 D N 2.462 122.877 120.400 0.024 0.000 2.219 60 D HA -0.110 4.530 4.640 0.000 0.000 0.205 60 D C -0.446 175.847 176.300 -0.011 0.000 0.970 60 D CA 0.629 54.635 54.000 0.011 0.000 0.851 60 D CB 0.280 41.074 40.800 -0.009 0.000 0.943 60 D HN 0.364 nan 8.370 nan 0.000 0.488 61 N N 0.802 119.487 118.700 -0.025 0.000 2.914 61 N HA 0.073 4.813 4.740 0.000 0.000 0.304 61 N C 0.514 175.993 175.510 -0.053 0.000 1.727 61 N CA -0.195 52.826 53.050 -0.048 0.000 0.986 61 N CB 1.378 39.812 38.487 -0.089 0.000 1.297 61 N HN 0.127 nan 8.380 nan 0.000 0.490 62 E N 0.776 120.991 120.200 0.024 0.000 2.051 62 E HA -0.030 4.320 4.350 0.000 0.000 0.192 62 E C 0.141 176.693 176.600 -0.080 0.000 0.991 62 E CA 1.035 57.466 56.400 0.053 0.000 0.799 62 E CB 0.219 30.077 29.700 0.263 0.000 0.748 62 E HN 0.524 nan 8.360 nan 0.000 0.449 63 I N -0.534 120.010 120.570 -0.043 0.000 2.627 63 I HA 0.431 4.601 4.170 0.000 0.000 0.288 63 I C -2.181 173.955 176.117 0.031 0.000 1.202 63 I CA -0.987 60.234 61.300 -0.132 0.000 1.050 63 I CB 1.759 39.561 38.000 -0.330 0.000 1.264 63 I HN -0.013 nan 8.210 nan 0.000 0.429 64 L N 7.828 129.051 121.223 0.001 0.000 2.464 64 L HA 0.721 5.061 4.340 0.000 0.000 0.266 64 L C -1.843 175.180 176.870 0.254 0.000 0.965 64 L CA -0.297 54.623 54.840 0.134 0.000 0.833 64 L CB 1.818 43.902 42.059 0.042 0.000 1.296 64 L HN 0.637 nan 8.230 nan 0.000 0.405 65 I N 5.019 125.848 120.570 0.431 0.000 2.339 65 I HA 0.464 4.634 4.170 0.000 0.000 0.290 65 I C -1.112 175.282 176.117 0.463 0.000 0.994 65 I CA -0.354 61.261 61.300 0.525 0.000 1.191 65 I CB 1.509 39.830 38.000 0.534 0.000 1.343 65 I HN 0.524 nan 8.210 nan 0.000 0.458 66 F N 6.535 126.635 119.950 0.250 0.000 2.613 66 F HA 0.458 4.985 4.527 0.000 0.000 0.310 66 F C -1.589 174.267 175.800 0.093 0.000 1.085 66 F CA -0.737 57.336 58.000 0.122 0.000 0.945 66 F CB 2.424 41.441 39.000 0.029 0.000 1.298 66 F HN 0.449 nan 8.300 nan 0.000 0.455 67 W N 5.893 126.753 121.300 -0.734 0.000 2.294 67 W HA 0.494 5.154 4.660 0.000 0.000 0.314 67 W C -1.248 174.929 176.519 -0.571 0.000 1.044 67 W CA -0.867 56.059 57.345 -0.697 0.000 1.284 67 W CB 1.628 30.374 29.460 -1.190 0.000 1.231 67 W HN 0.638 nan 8.180 nan 0.000 0.419 68 S N 5.876 121.189 115.700 -0.645 0.000 2.410 68 S HA 0.167 4.637 4.470 0.000 0.000 0.304 68 S C 0.092 174.238 174.600 -0.757 0.000 1.095 68 S CA -0.660 57.312 58.200 -0.382 0.000 1.089 68 S CB 1.499 64.619 63.200 -0.133 0.000 0.968 68 S HN 0.473 nan 8.310 nan 0.000 0.480 69 K N 2.139 122.279 120.400 -0.434 0.000 2.578 69 K HA -0.138 4.182 4.320 0.000 0.000 0.279 69 K C -0.001 176.460 176.600 -0.232 0.000 0.983 69 K CA 1.209 57.376 56.287 -0.201 0.000 1.078 69 K CB -0.241 32.268 32.500 0.015 0.000 0.852 69 K HN 0.875 nan 8.250 nan 0.000 0.490 70 D N 1.656 121.969 120.400 -0.144 0.000 2.978 70 D HA -0.252 4.388 4.640 0.000 0.000 0.205 70 D C 0.841 177.018 176.300 -0.206 0.000 1.093 70 D CA 1.700 55.633 54.000 -0.111 0.000 1.006 70 D CB -0.795 39.969 40.800 -0.060 0.000 1.116 70 D HN 0.613 nan 8.370 nan 0.000 0.419 71 I N -1.789 118.538 120.570 -0.406 0.000 3.623 71 I HA 0.456 4.626 4.170 0.000 0.000 0.253 71 I C 1.550 177.373 176.117 -0.490 0.000 1.144 71 I CA 0.644 61.722 61.300 -0.370 0.000 1.461 71 I CB 0.510 38.316 38.000 -0.323 0.000 1.575 71 I HN 0.198 nan 8.210 nan 0.000 0.445 72 G N -0.382 107.873 108.800 -0.907 0.000 2.334 72 G HA2 0.060 4.021 3.960 0.000 0.000 0.249 72 G HA3 0.060 4.021 3.960 0.000 0.000 0.249 72 G C -1.800 172.632 174.900 -0.780 0.000 1.327 72 G CA -0.834 43.718 45.100 -0.913 0.000 0.979 72 G HN -0.062 nan 8.290 nan 0.000 0.471 73 Y N 0.909 121.162 120.300 -0.077 0.000 2.377 73 Y HA 0.578 5.128 4.550 0.000 0.000 0.330 73 Y C 1.021 176.891 175.900 -0.049 0.000 1.108 73 Y CA 0.469 58.581 58.100 0.020 0.000 1.308 73 Y CB 1.805 40.203 38.460 -0.103 0.000 1.216 73 Y HN 0.439 nan 8.280 nan 0.000 0.518 74 S N 5.604 121.424 115.700 0.199 0.000 2.532 74 S HA 0.373 4.843 4.470 0.000 0.000 0.318 74 S C -1.254 173.513 174.600 0.278 0.000 1.083 74 S CA -0.586 57.696 58.200 0.137 0.000 1.131 74 S CB -0.419 62.832 63.200 0.086 0.000 0.973 74 S HN 0.445 nan 8.310 nan 0.000 0.468 75 F N 5.422 125.440 119.950 0.114 0.000 2.385 75 F HA 0.580 5.108 4.527 0.000 0.000 0.360 75 F C 0.169 176.029 175.800 0.101 0.000 1.122 75 F CA -0.316 57.814 58.000 0.216 0.000 1.090 75 F CB 1.428 40.656 39.000 0.379 0.000 1.150 75 F HN 0.466 nan 8.300 nan 0.000 0.472 76 T N 6.349 120.596 114.554 -0.511 0.000 2.841 76 T HA 0.617 4.967 4.350 0.000 0.000 0.285 76 T C -1.796 172.521 174.700 -0.639 0.000 0.991 76 T CA -0.645 61.158 62.100 -0.494 0.000 0.966 76 T CB 1.065 69.774 68.868 -0.264 0.000 0.962 76 T HN 0.708 nan 8.240 nan 0.000 0.438 77 V N 4.513 124.057 119.914 -0.616 0.000 2.483 77 V HA 0.752 4.872 4.120 0.000 0.000 0.297 77 V C 0.705 176.439 176.094 -0.600 0.000 1.027 77 V CA 0.721 62.668 62.300 -0.589 0.000 0.855 77 V CB 0.704 32.112 31.823 -0.693 0.000 0.995 77 V HN 1.723 nan 8.190 nan 0.000 0.424 78 G N 4.330 112.807 108.800 -0.538 0.000 2.225 78 G HA2 0.091 4.051 3.960 0.000 0.000 0.264 78 G HA3 0.091 4.051 3.960 0.000 0.000 0.264 78 G C 1.462 176.118 174.900 -0.406 0.000 1.060 78 G CA 0.852 45.545 45.100 -0.680 0.000 0.833 78 G HN 2.631 nan 8.290 nan 0.000 0.498 79 G N -1.900 106.739 108.800 -0.268 0.000 2.245 79 G HA2 -0.135 3.825 3.960 0.000 0.000 0.264 79 G HA3 -0.135 3.825 3.960 0.000 0.000 0.264 79 G C 0.592 175.372 174.900 -0.201 0.000 0.985 79 G CA 0.903 45.888 45.100 -0.193 0.000 0.625 79 G HN 1.855 nan 8.290 nan 0.000 0.536 80 S N 0.885 116.436 115.700 -0.248 0.000 2.438 80 S HA 0.523 4.993 4.470 0.000 0.000 0.293 80 S C 0.067 174.541 174.600 -0.210 0.000 1.141 80 S CA -0.411 57.668 58.200 -0.202 0.000 1.080 80 S CB 1.967 65.055 63.200 -0.185 0.000 0.978 80 S HN 0.529 nan 8.310 nan 0.000 0.479 81 E N 2.753 122.850 120.200 -0.171 0.000 2.283 81 E HA 0.647 4.997 4.350 0.000 0.000 0.267 81 E C -1.009 175.510 176.600 -0.135 0.000 1.045 81 E CA -0.492 55.810 56.400 -0.162 0.000 0.884 81 E CB 0.891 30.497 29.700 -0.157 0.000 1.106 81 E HN 0.585 nan 8.360 nan 0.000 0.408 82 I N 2.672 123.166 120.570 -0.126 0.000 2.841 82 I HA 0.249 4.419 4.170 0.000 0.000 0.298 82 I C -1.918 174.039 176.117 -0.267 0.000 1.304 82 I CA -0.906 60.287 61.300 -0.178 0.000 1.019 82 I CB 1.639 39.566 38.000 -0.122 0.000 1.282 82 I HN 0.442 nan 8.210 nan 0.000 0.432 83 L N 6.028 127.008 121.223 -0.405 0.000 2.346 83 L HA 0.545 4.885 4.340 0.000 0.000 0.274 83 L C -1.298 175.184 176.870 -0.648 0.000 1.007 83 L CA -0.164 54.432 54.840 -0.406 0.000 0.818 83 L CB 1.584 43.492 42.059 -0.250 0.000 1.284 83 L HN 0.294 nan 8.230 nan 0.000 0.424 84 F N 1.605 121.465 119.950 -0.149 0.000 2.443 84 F HA 0.365 4.892 4.527 0.000 0.000 0.369 84 F C 0.434 176.184 175.800 -0.083 0.000 1.090 84 F CA -0.857 57.055 58.000 -0.147 0.000 1.129 84 F CB 0.790 39.592 39.000 -0.332 0.000 1.367 84 F HN 0.398 nan 8.300 nan 0.000 0.465 85 E N 2.126 122.354 120.200 0.047 0.000 2.415 85 E HA 0.257 4.607 4.350 0.000 0.000 0.263 85 E C -0.649 175.996 176.600 0.074 0.000 0.995 85 E CA 0.015 56.414 56.400 -0.000 0.000 0.915 85 E CB 1.665 31.349 29.700 -0.027 0.000 0.951 85 E HN 0.202 nan 8.360 nan 0.000 0.449 86 V N 5.999 125.942 119.914 0.048 0.000 2.439 86 V HA 0.087 4.207 4.120 0.000 0.000 0.277 86 V C -1.217 174.953 176.094 0.125 0.000 1.008 86 V CA -1.031 61.361 62.300 0.153 0.000 0.846 86 V CB 1.333 33.345 31.823 0.316 0.000 1.031 86 V HN 0.672 nan 8.190 nan 0.000 0.441 87 P HA -0.098 nan 4.420 nan 0.000 0.212 87 P C 0.460 177.822 177.300 0.104 0.000 1.180 87 P CA 0.814 63.959 63.100 0.074 0.000 0.906 87 P CB 0.722 32.453 31.700 0.051 0.000 0.782 88 E N 0.595 120.857 120.200 0.103 0.000 2.052 88 E HA 0.287 4.637 4.350 0.000 0.000 0.283 88 E C -0.916 175.759 176.600 0.124 0.000 1.071 88 E CA -0.524 55.935 56.400 0.098 0.000 0.851 88 E CB 0.799 30.542 29.700 0.072 0.000 1.066 88 E HN -0.159 nan 8.360 nan 0.000 0.396 89 V N 4.436 124.433 119.914 0.138 0.000 2.465 89 V HA 0.286 4.406 4.120 0.000 0.000 0.279 89 V C -0.146 175.983 176.094 0.058 0.000 1.045 89 V CA 0.108 62.477 62.300 0.114 0.000 0.938 89 V CB 1.729 33.639 31.823 0.144 0.000 0.986 89 V HN 0.717 nan 8.190 nan 0.000 0.467 90 T N 4.676 119.247 114.554 0.029 0.000 2.885 90 T HA 0.458 4.808 4.350 0.000 0.000 0.285 90 T C -0.978 173.731 174.700 0.015 0.000 1.019 90 T CA -0.370 61.747 62.100 0.027 0.000 1.010 90 T CB 1.600 70.486 68.868 0.030 0.000 1.022 90 T HN 0.729 nan 8.240 nan 0.000 0.466 91 V N 4.274 124.215 119.914 0.044 0.000 2.334 91 V HA 0.832 4.952 4.120 0.000 0.000 0.267 91 V C -0.239 175.925 176.094 0.116 0.000 1.040 91 V CA 0.448 62.804 62.300 0.094 0.000 0.866 91 V CB -0.358 31.527 31.823 0.104 0.000 1.019 91 V HN 1.213 nan 8.190 nan 0.000 0.468 92 A N 6.755 129.629 122.820 0.091 0.000 2.569 92 A HA 0.750 5.070 4.320 0.000 0.000 0.292 92 A C -3.280 174.110 177.584 -0.323 0.000 1.032 92 A CA -1.085 50.867 52.037 -0.142 0.000 0.669 92 A CB 1.156 20.095 19.000 -0.101 0.000 1.290 92 A HN 0.600 nan 8.150 nan 0.000 0.422 93 P HA 0.366 nan 4.420 nan 0.000 0.269 93 P C -0.675 176.447 177.300 -0.296 0.000 1.209 93 P CA 0.003 62.841 63.100 -0.437 0.000 0.776 93 P CB 0.953 32.511 31.700 -0.237 0.000 0.876 94 V N 2.743 122.380 119.914 -0.460 0.000 2.789 94 V HA 0.527 4.647 4.120 0.000 0.000 0.311 94 V C -1.505 174.280 176.094 -0.515 0.000 1.073 94 V CA -0.700 61.330 62.300 -0.450 0.000 0.921 94 V CB 1.873 33.400 31.823 -0.492 0.000 1.009 94 V HN 0.616 nan 8.190 nan 0.000 0.426 95 H N 6.090 124.836 119.070 -0.541 0.000 2.505 95 H HA 0.756 5.312 4.556 0.000 0.000 0.338 95 H C -0.551 174.499 175.328 -0.463 0.000 1.057 95 H CA -0.274 55.353 56.048 -0.701 0.000 1.202 95 H CB 1.534 30.785 29.762 -0.852 0.000 1.466 95 H HN 0.885 nan 8.280 nan 0.000 0.499 96 I N 1.874 121.936 120.570 -0.845 0.000 2.689 96 I HA 0.626 4.796 4.170 0.000 0.000 0.299 96 I C -1.218 174.394 176.117 -0.841 0.000 1.059 96 I CA -0.873 59.975 61.300 -0.753 0.000 1.055 96 I CB 1.975 39.591 38.000 -0.639 0.000 1.243 96 I HN 0.519 nan 8.210 nan 0.000 0.425 97 c N 2.933 121.100 118.600 -0.722 0.000 2.482 97 c HA 0.821 5.391 4.570 0.000 0.000 0.317 97 c C 0.043 173.777 174.090 -0.592 0.000 1.197 97 c CA -0.165 55.822 56.329 -0.570 0.000 1.432 97 c CB 1.760 43.962 42.510 -0.513 0.000 2.062 97 c HN 0.903 nan 8.230 nan 0.000 0.471 98 T N 1.998 116.251 114.554 -0.502 0.000 2.912 98 T HA 0.830 5.180 4.350 0.000 0.000 0.299 98 T C -0.802 173.704 174.700 -0.323 0.000 1.052 98 T CA -0.175 61.621 62.100 -0.507 0.000 0.996 98 T CB 1.228 69.693 68.868 -0.671 0.000 1.070 98 T HN 0.961 nan 8.240 nan 0.000 0.465 99 S N 2.864 118.372 115.700 -0.320 0.000 2.564 99 S HA 0.810 5.280 4.470 0.000 0.000 0.274 99 S C -1.696 172.749 174.600 -0.258 0.000 1.124 99 S CA -1.007 57.002 58.200 -0.319 0.000 0.869 99 S CB 1.647 64.704 63.200 -0.239 0.000 1.105 99 S HN 0.916 nan 8.310 nan 0.000 0.472 100 W N 1.492 122.396 121.300 -0.660 0.000 3.127 100 W HA 0.682 5.342 4.660 0.000 0.000 0.330 100 W C -1.627 174.741 176.519 -0.251 0.000 1.187 100 W CA -0.452 56.662 57.345 -0.385 0.000 1.198 100 W CB 1.449 30.708 29.460 -0.334 0.000 1.408 100 W HN 0.946 nan 8.180 nan 0.000 0.529 101 E N 3.726 123.322 120.200 -1.006 0.000 2.244 101 E HA 0.227 4.578 4.350 0.000 0.000 0.260 101 E C 0.195 176.042 176.600 -1.255 0.000 0.884 101 E CA -0.119 55.724 56.400 -0.928 0.000 0.777 101 E CB 2.308 31.759 29.700 -0.416 0.000 1.197 101 E HN 0.467 nan 8.360 nan 0.000 0.416 102 S N 3.622 118.533 115.700 -1.314 0.000 2.359 102 S HA -0.223 4.247 4.470 0.000 0.000 0.224 102 S C 1.912 176.359 174.600 -0.256 0.000 1.035 102 S CA 1.934 59.731 58.200 -0.671 0.000 1.018 102 S CB -0.251 62.806 63.200 -0.240 0.000 0.876 102 S HN 0.649 nan 8.310 nan 0.000 0.448 103 A N 0.492 123.180 122.820 -0.220 0.000 2.042 103 A HA -0.100 4.220 4.320 0.000 0.000 0.222 103 A C 2.308 179.844 177.584 -0.080 0.000 1.167 103 A CA 2.509 54.482 52.037 -0.108 0.000 0.649 103 A CB -0.661 18.284 19.000 -0.092 0.000 0.809 103 A HN 0.975 nan 8.150 nan 0.000 0.457 104 S N -4.935 110.696 115.700 -0.116 0.000 2.651 104 S HA 0.436 4.906 4.470 0.000 0.000 0.259 104 S C 1.384 175.969 174.600 -0.025 0.000 1.073 104 S CA 1.066 59.231 58.200 -0.057 0.000 1.090 104 S CB 0.149 63.314 63.200 -0.059 0.000 1.042 104 S HN 2.002 nan 8.310 nan 0.000 0.581 105 G N 1.803 110.561 108.800 -0.069 0.000 2.179 105 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 105 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 105 G C 0.017 174.974 174.900 0.095 0.000 0.977 105 G CA 0.172 45.319 45.100 0.077 0.000 0.641 105 G HN 0.614 nan 8.290 nan 0.000 0.533 106 I N 1.122 121.688 120.570 -0.006 0.000 2.517 106 I HA 0.357 4.527 4.170 0.000 0.000 0.285 106 I C 0.640 176.800 176.117 0.071 0.000 1.106 106 I CA -0.071 61.251 61.300 0.036 0.000 1.402 106 I CB 1.266 39.263 38.000 -0.006 0.000 1.399 106 I HN 0.031 nan 8.210 nan 0.000 0.535 107 V N 7.320 127.338 119.914 0.173 0.000 2.495 107 V HA 0.448 4.568 4.120 0.000 0.000 0.298 107 V C -0.361 175.808 176.094 0.126 0.000 1.031 107 V CA -0.286 62.134 62.300 0.200 0.000 0.871 107 V CB 1.900 33.973 31.823 0.416 0.000 0.988 107 V HN 0.776 nan 8.190 nan 0.000 0.432 108 E N 5.149 125.353 120.200 0.006 0.000 2.207 108 E HA 0.522 4.872 4.350 0.000 0.000 0.270 108 E C -1.767 174.728 176.600 -0.175 0.000 0.927 108 E CA -0.510 55.847 56.400 -0.072 0.000 0.799 108 E CB 2.778 32.510 29.700 0.054 0.000 1.172 108 E HN 0.652 nan 8.360 nan 0.000 0.404 109 F N 2.038 121.620 119.950 -0.613 0.000 2.579 109 F HA 0.370 4.897 4.527 0.000 0.000 0.325 109 F C -1.762 173.671 175.800 -0.611 0.000 1.162 109 F CA -0.638 56.935 58.000 -0.712 0.000 0.946 109 F CB 0.925 39.073 39.000 -1.421 0.000 1.211 109 F HN 0.418 nan 8.300 nan 0.000 0.447 110 W N 6.393 127.314 121.300 -0.633 0.000 2.417 110 W HA 0.677 5.337 4.660 0.000 0.000 0.315 110 W C -1.332 174.879 176.519 -0.514 0.000 1.045 110 W CA -1.040 56.029 57.345 -0.461 0.000 1.221 110 W CB 1.671 30.878 29.460 -0.420 0.000 1.309 110 W HN 0.169 nan 8.180 nan 0.000 0.453 111 V N 4.506 124.317 119.914 -0.172 0.000 2.384 111 V HA 0.194 4.314 4.120 0.000 0.000 0.287 111 V C -0.108 175.866 176.094 -0.201 0.000 1.020 111 V CA -0.881 61.305 62.300 -0.191 0.000 0.850 111 V CB 1.349 33.140 31.823 -0.053 0.000 0.987 111 V HN 0.636 nan 8.190 nan 0.000 0.436 112 D N 4.460 124.683 120.400 -0.296 0.000 2.723 112 D HA -0.193 4.447 4.640 0.000 0.000 0.236 112 D C 1.341 177.114 176.300 -0.878 0.000 1.138 112 D CA 1.733 55.431 54.000 -0.502 0.000 0.676 112 D CB -1.054 39.606 40.800 -0.233 0.000 1.069 112 D HN 1.375 nan 8.370 nan 0.000 0.430 113 G N -0.823 107.500 108.800 -0.794 0.000 2.205 113 G HA2 -0.354 3.606 3.960 0.000 0.000 0.261 113 G HA3 -0.354 3.606 3.960 0.000 0.000 0.261 113 G C 0.278 175.181 174.900 0.004 0.000 0.980 113 G CA 0.739 45.517 45.100 -0.538 0.000 0.632 113 G HN 0.446 nan 8.290 nan 0.000 0.533 114 K N 1.663 122.042 120.400 -0.035 0.000 2.235 114 K HA 0.445 4.765 4.320 0.000 0.000 0.266 114 K C -2.635 173.839 176.600 -0.210 0.000 0.980 114 K CA -1.779 54.484 56.287 -0.041 0.000 0.849 114 K CB 2.897 35.346 32.500 -0.084 0.000 1.098 114 K HN 0.136 nan 8.250 nan 0.000 0.445 115 P HA 0.187 nan 4.420 nan 0.000 0.279 115 P C -0.615 176.313 177.300 -0.620 0.000 1.239 115 P CA -0.471 61.929 63.100 -1.166 0.000 0.789 115 P CB 1.018 31.661 31.700 -1.762 0.000 0.933 116 R N 1.321 121.483 120.500 -0.564 0.000 2.607 116 R HA 0.435 4.775 4.340 0.000 0.000 0.261 116 R C 0.102 176.236 176.300 -0.276 0.000 1.051 116 R CA -1.063 54.853 56.100 -0.307 0.000 1.110 116 R CB 0.255 30.372 30.300 -0.305 0.000 1.158 116 R HN 0.288 nan 8.270 nan 0.000 0.543 117 V N 1.765 121.623 119.914 -0.094 0.000 3.287 117 V HA 0.065 4.185 4.120 0.000 0.000 0.306 117 V C 1.108 177.207 176.094 0.008 0.000 1.103 117 V CA -0.018 62.252 62.300 -0.050 0.000 1.159 117 V CB -0.003 31.826 31.823 0.009 0.000 1.036 117 V HN 0.493 nan 8.190 nan 0.000 0.487 118 R N 2.093 122.591 120.500 -0.004 0.000 2.390 118 R HA 0.514 4.854 4.340 0.000 0.000 0.291 118 R C -0.454 175.902 176.300 0.093 0.000 1.070 118 R CA -0.466 55.658 56.100 0.040 0.000 1.014 118 R CB 0.836 31.139 30.300 0.005 0.000 1.007 118 R HN 0.659 nan 8.270 nan 0.000 0.466 119 K N 0.435 120.926 120.400 0.152 0.000 2.395 119 K HA 0.336 4.656 4.320 0.000 0.000 0.245 119 K C -0.696 175.977 176.600 0.122 0.000 1.017 119 K CA -0.699 55.658 56.287 0.117 0.000 0.852 119 K CB 2.300 34.856 32.500 0.093 0.000 1.311 119 K HN 0.315 nan 8.250 nan 0.000 0.452 120 S N 1.077 116.831 115.700 0.091 0.000 2.475 120 S HA 0.686 5.156 4.470 0.000 0.000 0.298 120 S C -1.589 173.094 174.600 0.138 0.000 1.119 120 S CA -0.686 57.580 58.200 0.111 0.000 1.085 120 S CB 0.391 63.634 63.200 0.071 0.000 1.028 120 S HN 0.419 nan 8.310 nan 0.000 0.489 121 L N 4.480 125.835 121.223 0.220 0.000 2.641 121 L HA 0.493 4.833 4.340 0.000 0.000 0.261 121 L C -0.776 176.300 176.870 0.344 0.000 0.926 121 L CA -0.113 54.858 54.840 0.218 0.000 0.917 121 L CB 1.310 43.494 42.059 0.209 0.000 1.361 121 L HN 0.678 nan 8.230 nan 0.000 0.417 122 K N 2.662 123.186 120.400 0.207 0.000 3.148 122 K HA -0.213 4.107 4.320 0.000 0.000 0.267 122 K C -0.034 176.859 176.600 0.489 0.000 0.996 122 K CA 0.944 57.381 56.287 0.251 0.000 0.737 122 K CB -0.835 31.668 32.500 0.005 0.000 1.308 122 K HN 0.805 nan 8.250 nan 0.000 0.470 123 K N 0.226 120.821 120.400 0.325 0.000 2.436 123 K HA 0.129 4.449 4.320 0.000 0.000 0.275 123 K C 1.349 178.106 176.600 0.262 0.000 0.999 123 K CA 1.344 57.783 56.287 0.253 0.000 0.980 123 K CB 0.193 32.775 32.500 0.136 0.000 0.919 123 K HN 0.473 nan 8.250 nan 0.000 0.484 124 G N 2.479 111.412 108.800 0.221 0.000 2.245 124 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 124 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 124 G C 0.072 175.148 174.900 0.292 0.000 0.985 124 G CA 0.674 45.892 45.100 0.198 0.000 0.625 124 G HN 0.741 nan 8.290 nan 0.000 0.536 125 Y N 1.390 121.886 120.300 0.327 0.000 2.279 125 Y HA 0.483 5.033 4.550 0.000 0.000 0.350 125 Y C 0.804 176.966 175.900 0.437 0.000 1.288 125 Y CA 1.149 59.448 58.100 0.332 0.000 1.547 125 Y CB 1.034 39.674 38.460 0.301 0.000 1.381 125 Y HN 0.364 nan 8.280 nan 0.000 0.630 126 T N 3.338 117.727 114.554 -0.274 0.000 3.143 126 T HA 0.430 4.780 4.350 0.000 0.000 0.312 126 T C -1.784 172.812 174.700 -0.173 0.000 0.986 126 T CA -0.749 61.359 62.100 0.012 0.000 1.024 126 T CB -0.070 68.794 68.868 -0.007 0.000 1.030 126 T HN 0.511 nan 8.240 nan 0.000 0.448 127 V N 4.633 124.682 119.914 0.224 0.000 2.637 127 V HA 0.496 4.616 4.120 0.000 0.000 0.296 127 V C 1.654 177.854 176.094 0.177 0.000 1.046 127 V CA 0.133 62.564 62.300 0.219 0.000 1.066 127 V CB 1.011 32.935 31.823 0.168 0.000 0.968 127 V HN 1.066 nan 8.190 nan 0.000 0.483 128 G N 2.933 111.854 108.800 0.201 0.000 2.432 128 G HA2 0.365 4.325 3.960 0.000 0.000 0.239 128 G HA3 0.365 4.325 3.960 0.000 0.000 0.239 128 G C 0.897 175.942 174.900 0.243 0.000 1.291 128 G CA 0.206 45.415 45.100 0.181 0.000 0.863 128 G HN 1.076 nan 8.290 nan 0.000 0.560 129 A N 1.573 124.497 122.820 0.174 0.000 1.935 129 A HA 0.150 4.470 4.320 0.000 0.000 0.214 129 A C 1.322 178.995 177.584 0.150 0.000 1.178 129 A CA 1.053 53.198 52.037 0.179 0.000 0.640 129 A CB -0.209 18.871 19.000 0.133 0.000 0.825 129 A HN 0.772 nan 8.150 nan 0.000 0.447 130 E N 0.105 120.370 120.200 0.109 0.000 2.089 130 E HA 0.632 4.982 4.350 0.000 0.000 0.284 130 E C -0.499 176.172 176.600 0.117 0.000 1.023 130 E CA -0.252 56.207 56.400 0.098 0.000 0.819 130 E CB 0.849 30.592 29.700 0.071 0.000 1.076 130 E HN 0.311 nan 8.360 nan 0.000 0.396 131 A N 2.769 125.592 122.820 0.004 0.000 2.566 131 A HA 0.576 4.896 4.320 0.000 0.000 0.292 131 A C -0.932 176.423 177.584 -0.381 0.000 1.112 131 A CA -0.891 51.016 52.037 -0.217 0.000 0.707 131 A CB 2.286 20.714 19.000 -0.953 0.000 1.302 131 A HN 0.476 nan 8.150 nan 0.000 0.409 132 S N 0.787 116.074 115.700 -0.688 0.000 2.448 132 S HA 0.611 5.081 4.470 0.000 0.000 0.320 132 S C -0.698 173.583 174.600 -0.531 0.000 1.071 132 S CA -0.435 57.331 58.200 -0.725 0.000 1.113 132 S CB -0.484 62.003 63.200 -1.189 0.000 0.972 132 S HN 0.433 nan 8.310 nan 0.000 0.465 133 I N 6.428 126.781 120.570 -0.361 0.000 2.330 133 I HA 0.461 4.631 4.170 0.000 0.000 0.289 133 I C -0.362 175.630 176.117 -0.208 0.000 1.001 133 I CA -0.412 60.706 61.300 -0.304 0.000 1.193 133 I CB 1.113 39.033 38.000 -0.133 0.000 1.345 133 I HN 0.485 nan 8.210 nan 0.000 0.461 134 I N 6.520 126.936 120.570 -0.256 0.000 2.569 134 I HA 0.387 4.557 4.170 0.000 0.000 0.296 134 I C -0.979 175.061 176.117 -0.128 0.000 1.028 134 I CA -0.939 60.269 61.300 -0.154 0.000 1.082 134 I CB 2.453 40.317 38.000 -0.225 0.000 1.264 134 I HN 0.270 nan 8.210 nan 0.000 0.429 135 L N 4.080 125.299 121.223 -0.007 0.000 2.307 135 L HA 0.630 4.970 4.340 0.000 0.000 0.284 135 L C 0.796 177.610 176.870 -0.094 0.000 1.023 135 L CA 0.291 55.166 54.840 0.059 0.000 0.810 135 L CB 1.138 43.338 42.059 0.235 0.000 1.231 135 L HN 0.882 nan 8.230 nan 0.000 0.423 136 G N 1.566 110.211 108.800 -0.258 0.000 2.241 136 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 136 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 136 G C 0.356 174.954 174.900 -0.503 0.000 0.998 136 G CA -0.220 44.467 45.100 -0.690 0.000 0.621 136 G HN 0.463 nan 8.290 nan 0.000 0.519 137 Q N -0.243 119.316 119.800 -0.402 0.000 2.451 137 Q HA 0.567 4.907 4.340 0.000 0.000 0.281 137 Q C -1.127 174.731 176.000 -0.237 0.000 1.099 137 Q CA -0.748 54.789 55.803 -0.443 0.000 0.806 137 Q CB 1.768 29.859 28.738 -1.078 0.000 1.419 137 Q HN 0.258 nan 8.270 nan 0.000 0.427 138 E N 1.878 122.045 120.200 -0.056 0.000 2.081 138 E HA 0.168 4.519 4.350 0.000 0.000 0.276 138 E C -0.991 175.708 176.600 0.165 0.000 0.950 138 E CA -0.327 56.121 56.400 0.080 0.000 0.776 138 E CB 0.817 30.610 29.700 0.156 0.000 1.094 138 E HN 0.443 nan 8.360 nan 0.000 0.402 139 Q N 2.546 122.411 119.800 0.107 0.000 2.313 139 Q HA 0.085 4.425 4.340 0.000 0.000 0.266 139 Q C -0.252 175.759 176.000 0.018 0.000 0.989 139 Q CA 0.271 56.136 55.803 0.103 0.000 0.890 139 Q CB 0.830 29.570 28.738 0.004 0.000 1.200 139 Q HN 0.367 nan 8.270 nan 0.000 0.396 140 D N 0.500 120.888 120.400 -0.021 0.000 2.527 140 D HA 0.106 4.746 4.640 0.000 0.000 0.224 140 D C -0.732 175.535 176.300 -0.056 0.000 1.217 140 D CA 0.297 54.272 54.000 -0.041 0.000 0.819 140 D CB 0.775 41.551 40.800 -0.040 0.000 1.061 140 D HN 0.464 nan 8.370 nan 0.000 0.515 141 S N -0.678 114.981 115.700 -0.067 0.000 2.565 141 S HA 0.309 4.779 4.470 0.000 0.000 0.274 141 S C -0.795 173.800 174.600 -0.008 0.000 1.144 141 S CA -0.896 57.282 58.200 -0.037 0.000 0.849 141 S CB 0.731 63.885 63.200 -0.076 0.000 1.103 141 S HN -0.059 nan 8.310 nan 0.000 0.455 142 F N 3.034 122.920 119.950 -0.106 0.000 2.474 142 F HA 0.394 4.921 4.527 0.000 0.000 0.375 142 F C 1.647 177.377 175.800 -0.116 0.000 1.090 142 F CA 1.807 59.745 58.000 -0.102 0.000 1.044 142 F CB -0.604 38.345 39.000 -0.085 0.000 1.018 142 F HN 1.466 nan 8.300 nan 0.000 0.560 143 G N 3.165 111.755 108.800 -0.351 0.000 2.148 143 G HA2 -0.051 3.909 3.960 0.000 0.000 0.254 143 G HA3 -0.051 3.909 3.960 0.000 0.000 0.254 143 G C 0.258 174.974 174.900 -0.306 0.000 0.981 143 G CA 0.015 44.941 45.100 -0.289 0.000 0.670 143 G HN 1.493 nan 8.290 nan 0.000 0.528 144 G N -1.341 107.185 108.800 -0.457 0.000 2.650 144 G HA2 0.597 4.557 3.960 0.000 0.000 0.310 144 G HA3 0.597 4.557 3.960 0.000 0.000 0.310 144 G C -0.215 174.149 174.900 -0.893 0.000 1.270 144 G CA 0.439 44.944 45.100 -0.993 0.000 0.810 144 G HN 1.246 nan 8.290 nan 0.000 0.493 145 N N -0.977 117.255 118.700 -0.780 0.000 2.726 145 N HA -0.134 4.606 4.740 0.000 0.000 0.253 145 N C -0.871 174.490 175.510 -0.248 0.000 1.059 145 N CA 0.500 53.318 53.050 -0.387 0.000 0.701 145 N CB -1.117 37.247 38.487 -0.205 0.000 0.899 145 N HN 0.413 nan 8.380 nan 0.000 0.548 146 F N 0.768 120.677 119.950 -0.069 0.000 2.420 146 F HA 0.296 4.823 4.527 0.000 0.000 0.352 146 F C 1.276 177.063 175.800 -0.021 0.000 1.108 146 F CA -0.846 57.118 58.000 -0.060 0.000 1.162 146 F CB 0.706 39.663 39.000 -0.071 0.000 1.118 146 F HN 0.041 nan 8.300 nan 0.000 0.510 147 E N 1.355 121.667 120.200 0.188 0.000 2.115 147 E HA 0.280 4.630 4.350 0.000 0.000 0.282 147 E C 1.144 177.813 176.600 0.116 0.000 0.987 147 E CA -0.269 56.201 56.400 0.117 0.000 0.797 147 E CB 1.223 30.977 29.700 0.090 0.000 1.086 147 E HN 0.910 nan 8.360 nan 0.000 0.397 148 G N 1.981 110.840 108.800 0.099 0.000 2.498 148 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 148 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 148 G C 1.361 176.308 174.900 0.078 0.000 1.119 148 G CA 0.457 45.605 45.100 0.080 0.000 0.766 148 G HN 0.493 nan 8.290 nan 0.000 0.552 149 S N -0.531 115.222 115.700 0.089 0.000 2.607 149 S HA 0.061 4.531 4.470 0.000 0.000 0.224 149 S C 1.688 176.374 174.600 0.143 0.000 0.969 149 S CA 0.459 58.720 58.200 0.102 0.000 0.927 149 S CB -0.074 63.180 63.200 0.091 0.000 0.772 149 S HN 0.569 nan 8.310 nan 0.000 0.533 150 Q N 0.452 120.341 119.800 0.150 0.000 2.084 150 Q HA 0.294 4.634 4.340 0.000 0.000 0.230 150 Q C -0.230 175.839 176.000 0.115 0.000 0.806 150 Q CA -0.204 55.725 55.803 0.211 0.000 1.083 150 Q CB 1.035 29.967 28.738 0.323 0.000 1.208 150 Q HN 0.286 nan 8.270 nan 0.000 0.462 151 S N 0.994 116.722 115.700 0.047 0.000 2.617 151 S HA 0.444 4.914 4.470 0.000 0.000 0.269 151 S C -0.536 174.013 174.600 -0.084 0.000 1.292 151 S CA -0.592 57.574 58.200 -0.057 0.000 1.010 151 S CB 0.625 63.791 63.200 -0.057 0.000 0.944 151 S HN 0.342 nan 8.310 nan 0.000 0.536 152 L N 4.490 125.574 121.223 -0.231 0.000 2.295 152 L HA 0.677 5.017 4.340 0.000 0.000 0.285 152 L C -1.301 175.463 176.870 -0.177 0.000 1.035 152 L CA -0.223 54.465 54.840 -0.254 0.000 0.806 152 L CB 1.460 43.336 42.059 -0.305 0.000 1.214 152 L HN 0.421 nan 8.230 nan 0.000 0.426 153 V N 5.991 125.840 119.914 -0.109 0.000 2.349 153 V HA 0.963 5.083 4.120 0.000 0.000 0.284 153 V C 0.447 176.546 176.094 0.008 0.000 1.014 153 V CA 0.332 62.640 62.300 0.013 0.000 0.826 153 V CB 0.084 31.907 31.823 -0.001 0.000 1.009 153 V HN 1.133 nan 8.190 nan 0.000 0.431 154 G N 4.459 113.344 108.800 0.142 0.000 2.373 154 G HA2 0.194 4.154 3.960 0.000 0.000 0.250 154 G HA3 0.194 4.154 3.960 0.000 0.000 0.250 154 G C -2.024 173.037 174.900 0.270 0.000 1.304 154 G CA -0.681 44.482 45.100 0.105 0.000 0.948 154 G HN 0.531 nan 8.290 nan 0.000 0.474 155 D N -0.279 120.310 120.400 0.315 0.000 2.269 155 D HA 0.766 5.406 4.640 0.000 0.000 0.244 155 D C -0.369 176.300 176.300 0.615 0.000 0.992 155 D CA -0.133 54.136 54.000 0.449 0.000 0.894 155 D CB 2.490 43.557 40.800 0.445 0.000 1.248 155 D HN 0.589 nan 8.370 nan 0.000 0.468 156 I N 0.419 121.374 120.570 0.642 0.000 2.692 156 I HA 0.722 4.892 4.170 0.000 0.000 0.293 156 I C -0.855 175.589 176.117 0.544 0.000 1.200 156 I CA -0.149 61.501 61.300 0.584 0.000 1.036 156 I CB 1.517 39.839 38.000 0.537 0.000 1.258 156 I HN 0.528 nan 8.210 nan 0.000 0.421 157 G N 3.379 112.381 108.800 0.337 0.000 2.619 157 G HA2 0.225 4.185 3.960 0.000 0.000 0.305 157 G HA3 0.225 4.185 3.960 0.000 0.000 0.305 157 G C -0.754 173.796 174.900 -0.584 0.000 1.330 157 G CA -0.621 44.432 45.100 -0.078 0.000 0.789 157 G HN 0.760 nan 8.290 nan 0.000 0.487 158 N N -1.556 116.263 118.700 -1.468 0.000 2.727 158 N HA -0.186 4.554 4.740 0.000 0.000 0.249 158 N C 0.061 175.191 175.510 -0.633 0.000 1.048 158 N CA 0.837 53.240 53.050 -1.079 0.000 0.714 158 N CB -0.810 37.582 38.487 -0.159 0.000 0.959 158 N HN 1.048 nan 8.380 nan 0.000 0.544 159 V N -0.308 119.161 119.914 -0.741 0.000 2.461 159 V HA 0.543 4.663 4.120 0.000 0.000 0.275 159 V C 0.225 176.350 176.094 0.051 0.000 1.047 159 V CA -0.130 62.073 62.300 -0.161 0.000 0.955 159 V CB 1.310 33.171 31.823 0.064 0.000 0.988 159 V HN 0.310 nan 8.190 nan 0.000 0.471 160 N N 5.412 124.094 118.700 -0.029 0.000 2.416 160 N HA 0.756 5.496 4.740 0.000 0.000 0.276 160 N C -1.233 174.130 175.510 -0.245 0.000 1.261 160 N CA -0.659 52.303 53.050 -0.147 0.000 0.790 160 N CB 2.153 40.485 38.487 -0.259 0.000 1.554 160 N HN 0.901 nan 8.380 nan 0.000 0.481 161 M N 0.879 120.247 119.600 -0.388 0.000 2.371 161 M HA 0.464 4.944 4.480 0.000 0.000 0.287 161 M C -1.976 174.202 176.300 -0.203 0.000 1.149 161 M CA -0.440 54.790 55.300 -0.117 0.000 0.929 161 M CB 1.778 34.408 32.600 0.049 0.000 1.683 161 M HN 0.522 nan 8.290 nan 0.000 0.470 162 W N 2.325 123.590 121.300 -0.059 0.000 2.719 162 W HA 0.291 4.951 4.660 0.000 0.000 0.352 162 W C 0.086 176.584 176.519 -0.035 0.000 1.085 162 W CA -0.399 56.850 57.345 -0.160 0.000 1.187 162 W CB 1.632 30.706 29.460 -0.643 0.000 1.417 162 W HN 0.743 nan 8.180 nan 0.000 0.557 163 D N -0.218 120.367 120.400 0.308 0.000 2.328 163 D HA 0.053 4.693 4.640 0.000 0.000 0.221 163 D C -0.153 176.385 176.300 0.397 0.000 1.072 163 D CA 0.155 54.367 54.000 0.354 0.000 0.850 163 D CB -0.429 40.570 40.800 0.333 0.000 0.922 163 D HN 0.119 nan 8.370 nan 0.000 0.516 164 F N -1.891 118.204 119.950 0.242 0.000 2.675 164 F HA 0.694 5.221 4.527 0.000 0.000 0.324 164 F C -0.880 174.938 175.800 0.031 0.000 1.106 164 F CA -1.888 56.180 58.000 0.113 0.000 0.970 164 F CB 0.947 39.995 39.000 0.080 0.000 1.385 164 F HN -0.315 nan 8.300 nan 0.000 0.489 165 V N 3.351 123.338 119.914 0.123 0.000 2.385 165 V HA 0.223 4.343 4.120 0.000 0.000 0.269 165 V C 0.041 176.072 176.094 -0.105 0.000 1.043 165 V CA -0.454 61.797 62.300 -0.082 0.000 0.906 165 V CB 0.515 32.298 31.823 -0.066 0.000 0.995 165 V HN 0.566 nan 8.190 nan 0.000 0.467 166 L N 5.204 126.191 121.223 -0.393 0.000 2.456 166 L HA 0.215 4.555 4.340 0.000 0.000 0.272 166 L C 0.994 177.685 176.870 -0.299 0.000 1.189 166 L CA 0.984 55.554 54.840 -0.451 0.000 0.846 166 L CB 1.185 42.757 42.059 -0.813 0.000 1.111 166 L HN 0.927 nan 8.230 nan 0.000 0.475 167 S N 3.084 118.647 115.700 -0.229 0.000 2.645 167 S HA 0.434 4.904 4.470 0.000 0.000 0.266 167 S C -1.892 172.539 174.600 -0.281 0.000 1.258 167 S CA -1.051 57.048 58.200 -0.168 0.000 0.990 167 S CB 0.820 63.964 63.200 -0.093 0.000 0.967 167 S HN 0.506 nan 8.310 nan 0.000 0.556 168 P HA -0.087 nan 4.420 nan 0.000 0.216 168 P C 0.742 177.867 177.300 -0.292 0.000 1.150 168 P CA 1.244 64.194 63.100 -0.250 0.000 0.837 168 P CB -0.017 31.741 31.700 0.096 0.000 0.786 169 D N -0.550 119.748 120.400 -0.170 0.000 2.117 169 D HA -0.131 4.509 4.640 0.000 0.000 0.198 169 D C 1.818 178.008 176.300 -0.184 0.000 0.982 169 D CA 1.075 54.994 54.000 -0.135 0.000 0.828 169 D CB -0.238 40.517 40.800 -0.074 0.000 0.967 169 D HN 0.363 nan 8.370 nan 0.000 0.464 170 E N 0.807 120.868 120.200 -0.231 0.000 2.028 170 E HA -0.081 4.269 4.350 0.000 0.000 0.191 170 E C 2.432 178.787 176.600 -0.407 0.000 0.988 170 E CA 0.401 56.641 56.400 -0.268 0.000 0.799 170 E CB -0.051 29.479 29.700 -0.284 0.000 0.755 170 E HN 0.259 nan 8.360 nan 0.000 0.447 171 I N 2.017 122.241 120.570 -0.576 0.000 2.399 171 I HA -0.290 3.880 4.170 0.000 0.000 0.254 171 I C 2.482 178.292 176.117 -0.513 0.000 1.146 171 I CA 0.793 61.652 61.300 -0.735 0.000 1.412 171 I CB -0.407 36.829 38.000 -1.274 0.000 1.076 171 I HN 0.219 nan 8.210 nan 0.000 0.432 172 N N 0.595 119.062 118.700 -0.388 0.000 2.135 172 N HA -0.182 4.558 4.740 0.000 0.000 0.186 172 N C 2.035 177.484 175.510 -0.100 0.000 1.027 172 N CA 2.162 55.105 53.050 -0.178 0.000 0.849 172 N CB 0.017 38.436 38.487 -0.112 0.000 1.002 172 N HN 0.400 nan 8.380 nan 0.000 0.425 173 T N -0.307 114.177 114.554 -0.117 0.000 2.788 173 T HA -0.096 4.254 4.350 0.000 0.000 0.268 173 T C 2.127 176.793 174.700 -0.057 0.000 1.044 173 T CA 0.912 62.982 62.100 -0.051 0.000 1.139 173 T CB -0.427 68.445 68.868 0.006 0.000 0.867 173 T HN 0.074 nan 8.240 nan 0.000 0.454 174 I N 0.669 121.119 120.570 -0.201 0.000 2.151 174 I HA -0.082 4.088 4.170 0.000 0.000 0.243 174 I C 2.328 178.349 176.117 -0.161 0.000 1.080 174 I CA 1.426 62.529 61.300 -0.329 0.000 1.339 174 I CB -0.865 36.805 38.000 -0.550 0.000 1.039 174 I HN 0.316 nan 8.210 nan 0.000 0.409 175 Y N 0.506 120.610 120.300 -0.326 0.000 2.114 175 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 175 Y C 2.171 177.912 175.900 -0.264 0.000 1.143 175 Y CA 1.473 59.303 58.100 -0.450 0.000 1.135 175 Y CB -0.462 37.788 38.460 -0.350 0.000 0.980 175 Y HN 0.031 nan 8.280 nan 0.000 0.499 176 L N 0.658 121.692 121.223 -0.315 0.000 2.551 176 L HA 0.153 4.494 4.340 0.000 0.000 0.228 176 L C 1.361 178.127 176.870 -0.174 0.000 1.153 176 L CA 1.388 56.033 54.840 -0.324 0.000 0.851 176 L CB -1.290 40.676 42.059 -0.156 0.000 0.959 176 L HN 0.522 nan 8.230 nan 0.000 0.451 177 G N -0.782 107.974 108.800 -0.074 0.000 2.452 177 G HA2 -0.075 3.885 3.960 0.000 0.000 0.275 177 G HA3 -0.075 3.885 3.960 0.000 0.000 0.275 177 G C 0.483 175.435 174.900 0.087 0.000 1.131 177 G CA -0.021 45.104 45.100 0.042 0.000 1.031 177 G HN 0.681 nan 8.290 nan 0.000 0.511 178 G N -0.083 108.818 108.800 0.168 0.000 2.705 178 G HA2 0.898 4.858 3.960 0.000 0.000 0.299 178 G HA3 0.898 4.858 3.960 0.000 0.000 0.299 178 G C -2.350 172.695 174.900 0.241 0.000 1.315 178 G CA -0.956 44.240 45.100 0.160 0.000 1.045 178 G HN 0.368 nan 8.290 nan 0.000 0.517 179 P HA 0.576 nan 4.420 nan 0.000 0.294 179 P C -1.446 175.967 177.300 0.188 0.000 1.294 179 P CA -0.345 62.773 63.100 0.030 0.000 0.827 179 P CB 1.249 32.955 31.700 0.009 0.000 0.992 180 F N -1.929 118.099 119.950 0.129 0.000 2.741 180 F HA 0.659 5.186 4.527 0.000 0.000 0.313 180 F C -1.085 174.838 175.800 0.206 0.000 1.153 180 F CA -1.118 57.000 58.000 0.198 0.000 0.931 180 F CB 0.904 40.072 39.000 0.281 0.000 1.335 180 F HN 0.105 nan 8.300 nan 0.000 0.460 181 S N 2.088 118.070 115.700 0.469 0.000 2.745 181 S HA 0.614 5.084 4.470 0.000 0.000 0.283 181 S C -2.742 172.047 174.600 0.315 0.000 1.170 181 S CA -1.117 57.253 58.200 0.283 0.000 1.119 181 S CB 0.980 64.292 63.200 0.187 0.000 1.035 181 S HN 0.421 nan 8.310 nan 0.000 0.483 182 P HA 0.285 nan 4.420 nan 0.000 0.272 182 P C -0.029 177.153 177.300 -0.197 0.000 1.240 182 P CA -0.301 62.408 63.100 -0.651 0.000 0.791 182 P CB 0.429 31.692 31.700 -0.729 0.000 0.978 183 N N -0.037 118.571 118.700 -0.154 0.000 2.305 183 N HA 0.098 4.838 4.740 0.000 0.000 0.248 183 N C -0.189 175.364 175.510 0.072 0.000 1.290 183 N CA -0.169 52.919 53.050 0.062 0.000 0.873 183 N CB -0.173 38.448 38.487 0.224 0.000 1.261 183 N HN 0.143 nan 8.380 nan 0.000 0.504 184 V N -0.850 119.070 119.914 0.009 0.000 4.138 184 V HA 0.379 4.499 4.120 0.000 0.000 0.171 184 V C -0.659 175.477 176.094 0.070 0.000 1.315 184 V CA 0.129 62.475 62.300 0.078 0.000 1.238 184 V CB 0.188 32.083 31.823 0.119 0.000 1.358 184 V HN 0.076 nan 8.190 nan 0.000 0.587 185 L N 2.306 123.543 121.223 0.023 0.000 2.333 185 L HA 0.637 4.977 4.340 0.000 0.000 0.280 185 L C -0.714 176.160 176.870 0.006 0.000 1.004 185 L CA 0.045 54.934 54.840 0.080 0.000 0.820 185 L CB 1.395 43.550 42.059 0.160 0.000 1.247 185 L HN 0.265 nan 8.230 nan 0.000 0.416 186 N N 2.518 121.266 118.700 0.080 0.000 2.491 186 N HA 0.079 4.819 4.740 0.000 0.000 0.274 186 N C 0.338 175.965 175.510 0.195 0.000 1.023 186 N CA -0.466 52.632 53.050 0.080 0.000 0.902 186 N CB 1.093 39.600 38.487 0.033 0.000 1.267 186 N HN 0.721 nan 8.380 nan 0.000 0.503 187 W N 4.183 125.502 121.300 0.031 0.000 2.468 187 W HA -0.050 4.610 4.660 0.000 0.000 0.262 187 W C 0.713 177.248 176.519 0.026 0.000 1.241 187 W CA 0.479 57.855 57.345 0.051 0.000 1.232 187 W CB 0.485 29.994 29.460 0.082 0.000 1.124 187 W HN 0.505 nan 8.180 nan 0.000 0.597 188 R N -0.165 120.391 120.500 0.093 0.000 2.246 188 R HA 0.056 4.397 4.340 0.000 0.000 0.199 188 R C 0.713 176.989 176.300 -0.039 0.000 0.984 188 R CA 0.854 56.948 56.100 -0.010 0.000 1.015 188 R CB 0.037 30.335 30.300 -0.003 0.000 0.930 188 R HN 0.035 nan 8.270 nan 0.000 0.475 189 A N 1.106 123.920 122.820 -0.011 0.000 3.365 189 A HA 0.270 4.590 4.320 0.000 0.000 0.258 189 A C -0.662 176.941 177.584 0.032 0.000 0.964 189 A CA -0.578 51.460 52.037 0.003 0.000 0.988 189 A CB 0.095 19.104 19.000 0.016 0.000 1.193 189 A HN 0.089 nan 8.150 nan 0.000 0.508 190 L N 0.406 121.634 121.223 0.009 0.000 2.349 190 L HA 0.458 4.798 4.340 0.000 0.000 0.275 190 L C 0.297 177.284 176.870 0.196 0.000 1.115 190 L CA 0.427 55.322 54.840 0.092 0.000 0.820 190 L CB 0.872 42.902 42.059 -0.049 0.000 1.135 190 L HN 0.332 nan 8.230 nan 0.000 0.445 191 K N 4.403 124.933 120.400 0.217 0.000 2.521 191 K HA 0.373 4.693 4.320 0.000 0.000 0.248 191 K C -1.585 175.145 176.600 0.217 0.000 0.978 191 K CA -0.575 55.802 56.287 0.149 0.000 0.947 191 K CB 0.583 33.132 32.500 0.082 0.000 1.165 191 K HN 0.572 nan 8.250 nan 0.000 0.445 192 Y N -0.251 120.081 120.300 0.054 0.000 2.698 192 Y HA 0.656 5.206 4.550 0.000 0.000 0.332 192 Y C -1.139 174.770 175.900 0.014 0.000 1.119 192 Y CA -1.456 56.678 58.100 0.055 0.000 1.109 192 Y CB 1.279 39.803 38.460 0.106 0.000 1.308 192 Y HN 0.363 nan 8.280 nan 0.000 0.499 193 E N 1.005 121.226 120.200 0.036 0.000 2.287 193 E HA 0.547 4.897 4.350 0.000 0.000 0.274 193 E C -2.027 174.553 176.600 -0.034 0.000 0.896 193 E CA -0.706 55.647 56.400 -0.078 0.000 0.788 193 E CB 2.422 32.095 29.700 -0.045 0.000 1.244 193 E HN 0.654 nan 8.360 nan 0.000 0.408 194 V N 3.247 123.121 119.914 -0.067 0.000 2.644 194 V HA 0.379 4.499 4.120 0.000 0.000 0.295 194 V C -0.278 175.657 176.094 -0.266 0.000 1.053 194 V CA -0.294 61.918 62.300 -0.147 0.000 0.987 194 V CB 1.601 33.383 31.823 -0.068 0.000 1.006 194 V HN 0.677 nan 8.190 nan 0.000 0.472 195 Q N 1.653 121.202 119.800 -0.418 0.000 2.263 195 Q HA 0.600 4.940 4.340 0.000 0.000 0.262 195 Q C -0.214 175.572 176.000 -0.356 0.000 0.984 195 Q CA 0.749 56.269 55.803 -0.471 0.000 0.813 195 Q CB 1.646 29.833 28.738 -0.918 0.000 1.299 195 Q HN 1.258 nan 8.270 nan 0.000 0.428 196 G N 2.699 111.372 108.800 -0.212 0.000 2.482 196 G HA2 -0.232 3.728 3.960 0.000 0.000 0.214 196 G HA3 -0.232 3.728 3.960 0.000 0.000 0.214 196 G C -0.753 174.036 174.900 -0.185 0.000 1.271 196 G CA -0.242 44.777 45.100 -0.136 0.000 0.944 196 G HN 0.569 nan 8.290 nan 0.000 0.568 197 E N 0.064 120.185 120.200 -0.132 0.000 2.148 197 E HA 0.464 4.814 4.350 0.000 0.000 0.308 197 E C 0.116 176.518 176.600 -0.330 0.000 1.278 197 E CA 0.365 56.631 56.400 -0.224 0.000 1.368 197 E CB 0.276 29.969 29.700 -0.012 0.000 1.229 197 E HN 1.525 nan 8.360 nan 0.000 0.494 198 V N 2.468 122.038 119.914 -0.575 0.000 2.638 198 V HA 0.658 4.778 4.120 0.000 0.000 0.306 198 V C -1.353 174.338 176.094 -0.672 0.000 1.052 198 V CA -0.659 61.306 62.300 -0.558 0.000 0.885 198 V CB 0.758 32.290 31.823 -0.485 0.000 0.999 198 V HN 0.263 nan 8.190 nan 0.000 0.424 199 F N 2.208 122.098 119.950 -0.100 0.000 2.575 199 F HA 0.760 5.287 4.527 0.000 0.000 0.330 199 F C 0.598 176.410 175.800 0.021 0.000 1.056 199 F CA -0.812 57.175 58.000 -0.021 0.000 0.964 199 F CB 2.389 41.372 39.000 -0.029 0.000 1.258 199 F HN 0.406 nan 8.300 nan 0.000 0.484 200 T N 2.731 117.421 114.554 0.226 0.000 2.788 200 T HA 0.459 4.809 4.350 0.000 0.000 0.296 200 T C -0.388 174.333 174.700 0.035 0.000 1.009 200 T CA -0.798 61.355 62.100 0.088 0.000 0.949 200 T CB 0.594 69.491 68.868 0.049 0.000 0.946 200 T HN 0.218 nan 8.240 nan 0.000 0.453 201 K N 2.854 123.244 120.400 -0.017 0.000 2.395 201 K HA 0.591 4.911 4.320 0.000 0.000 0.245 201 K C -2.937 173.598 176.600 -0.109 0.000 1.017 201 K CA -2.747 53.507 56.287 -0.055 0.000 0.852 201 K CB 1.161 33.627 32.500 -0.056 0.000 1.311 201 K HN 0.159 nan 8.250 nan 0.000 0.452 202 P HA 0.041 nan 4.420 nan 0.000 0.268 202 P C -0.607 176.535 177.300 -0.264 0.000 1.204 202 P CA -0.144 62.859 63.100 -0.161 0.000 0.768 202 P CB 0.313 31.934 31.700 -0.132 0.000 0.842 203 Q N 2.225 121.799 119.800 -0.377 0.000 2.364 203 Q HA 0.093 4.433 4.340 0.000 0.000 0.267 203 Q C -0.141 175.437 176.000 -0.703 0.000 0.999 203 Q CA -0.094 55.250 55.803 -0.765 0.000 0.886 203 Q CB 0.324 28.448 28.738 -1.024 0.000 1.243 203 Q HN 0.283 nan 8.270 nan 0.000 0.415 204 L N 0.656 121.397 121.223 -0.803 0.000 2.307 204 L HA 0.115 4.455 4.340 0.000 0.000 0.211 204 L C 0.506 177.204 176.870 -0.286 0.000 1.099 204 L CA 0.314 54.927 54.840 -0.378 0.000 0.816 204 L CB -0.459 41.531 42.059 -0.115 0.000 0.952 204 L HN 0.711 nan 8.230 nan 0.000 0.455 205 W N 0.767 121.966 121.300 -0.169 0.000 2.251 205 W HA 0.563 5.223 4.660 0.000 0.000 0.329 205 W C -2.091 174.306 176.519 -0.203 0.000 1.234 205 W CA -2.421 54.779 57.345 -0.241 0.000 1.228 205 W CB -1.118 28.085 29.460 -0.429 0.000 1.135 205 W HN -0.270 nan 8.180 nan 0.000 0.576 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.101 63.100 0.002 0.000 0.800 206 P CB 0.000 31.695 31.700 -0.009 0.000 0.726