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 1lj7_1_C DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQX XXXXXXEGSQ 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 0.000 176.000 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 T N 0.890 115.452 114.554 0.014 0.000 2.912 2 T HA 0.472 4.822 4.350 0.000 0.000 0.288 2 T C -0.820 173.851 174.700 -0.047 0.000 1.030 2 T CA -0.525 61.576 62.100 0.002 0.000 1.020 2 T CB 1.671 70.575 68.868 0.060 0.000 1.056 2 T HN 0.349 nan 8.240 nan 0.000 0.480 3 D N 2.202 122.565 120.400 -0.062 0.000 2.456 3 D HA 0.199 4.839 4.640 0.000 0.000 0.219 3 D C 0.613 176.815 176.300 -0.164 0.000 1.126 3 D CA -0.576 53.371 54.000 -0.088 0.000 0.890 3 D CB 0.550 41.327 40.800 -0.038 0.000 1.025 3 D HN 0.211 nan 8.370 nan 0.000 0.511 4 M N 1.226 120.603 119.600 -0.372 0.000 2.682 4 M HA 0.039 4.519 4.480 0.000 0.000 0.235 4 M C 0.617 176.809 176.300 -0.180 0.000 1.114 4 M CA 0.118 55.087 55.300 -0.552 0.000 1.053 4 M CB -1.128 30.574 32.600 -1.496 0.000 1.599 4 M HN 0.156 nan 8.290 nan 0.000 0.520 5 S N 1.112 116.807 115.700 -0.007 0.000 2.626 5 S HA -0.004 4.466 4.470 0.000 0.000 0.303 5 S C 1.091 175.760 174.600 0.114 0.000 1.256 5 S CA 0.447 58.746 58.200 0.165 0.000 1.069 5 S CB 0.078 63.335 63.200 0.094 0.000 0.807 5 S HN 0.488 nan 8.310 nan 0.000 0.500 6 R N 0.492 121.086 120.500 0.156 0.000 3.936 6 R HA -0.140 4.200 4.340 0.000 0.000 0.366 6 R C -0.692 175.600 176.300 -0.013 0.000 1.158 6 R CA 1.478 57.601 56.100 0.039 0.000 0.969 6 R CB -1.418 28.880 30.300 -0.004 0.000 1.504 6 R HN 0.648 nan 8.270 nan 0.000 0.538 7 K N -0.952 119.484 120.400 0.060 0.000 2.433 7 K HA 0.876 5.196 4.320 0.000 0.000 0.252 7 K C -0.993 175.634 176.600 0.044 0.000 1.015 7 K CA -0.526 55.742 56.287 -0.032 0.000 0.860 7 K CB 2.428 34.867 32.500 -0.101 0.000 1.359 7 K HN 0.064 nan 8.250 nan 0.000 0.452 8 A N 0.951 123.721 122.820 -0.083 0.000 2.574 8 A HA 0.643 4.963 4.320 0.000 0.000 0.297 8 A C -1.630 175.894 177.584 -0.099 0.000 1.062 8 A CA -0.781 51.251 52.037 -0.009 0.000 0.686 8 A CB 0.587 19.576 19.000 -0.018 0.000 1.285 8 A HN 0.470 nan 8.150 nan 0.000 0.403 9 F N 0.729 120.788 119.950 0.181 0.000 2.443 9 F HA 0.476 5.003 4.527 0.000 0.000 0.353 9 F C 0.695 176.412 175.800 -0.138 0.000 1.101 9 F CA -0.077 57.888 58.000 -0.059 0.000 1.226 9 F CB 1.678 40.629 39.000 -0.083 0.000 1.140 9 F HN 0.406 nan 8.300 nan 0.000 0.557 10 V N 5.250 125.111 119.914 -0.089 0.000 2.531 10 V HA 0.545 4.665 4.120 0.000 0.000 0.301 10 V C -1.388 174.574 176.094 -0.220 0.000 1.034 10 V CA -0.794 61.479 62.300 -0.044 0.000 0.865 10 V CB 1.136 33.015 31.823 0.093 0.000 0.995 10 V HN 0.515 nan 8.190 nan 0.000 0.424 11 F N 7.972 128.035 119.950 0.189 0.000 2.300 11 F HA 0.512 5.039 4.527 0.000 0.000 0.364 11 F C -1.545 174.328 175.800 0.121 0.000 1.090 11 F CA -2.166 55.914 58.000 0.134 0.000 1.200 11 F CB 1.201 40.254 39.000 0.088 0.000 1.493 11 F HN 0.388 nan 8.300 nan 0.000 0.518 12 P HA -0.168 nan 4.420 nan 0.000 0.214 12 P C -0.296 177.094 177.300 0.150 0.000 1.163 12 P CA 1.692 64.907 63.100 0.192 0.000 0.889 12 P CB 0.163 32.001 31.700 0.231 0.000 0.790 13 K N -1.134 119.363 120.400 0.161 0.000 2.443 13 K HA 0.404 4.724 4.320 0.000 0.000 0.251 13 K C -0.638 176.029 176.600 0.112 0.000 0.972 13 K CA -1.002 55.354 56.287 0.115 0.000 0.833 13 K CB 1.583 34.141 32.500 0.097 0.000 1.317 13 K HN -0.255 nan 8.250 nan 0.000 0.441 14 E N 1.371 121.620 120.200 0.081 0.000 2.493 14 E HA -0.019 4.331 4.350 0.000 0.000 0.255 14 E C -0.729 175.914 176.600 0.071 0.000 0.999 14 E CA 0.305 56.746 56.400 0.069 0.000 0.934 14 E CB 0.493 30.227 29.700 0.057 0.000 0.940 14 E HN 0.630 nan 8.360 nan 0.000 0.473 15 S N 2.581 118.324 115.700 0.071 0.000 2.697 15 S HA 0.356 4.826 4.470 0.000 0.000 0.289 15 S C -0.196 174.441 174.600 0.062 0.000 1.149 15 S CA -0.846 57.397 58.200 0.070 0.000 0.850 15 S CB 1.791 65.043 63.200 0.087 0.000 1.151 15 S HN 0.453 nan 8.310 nan 0.000 0.491 16 D N -0.805 119.632 120.400 0.063 0.000 2.520 16 D HA 0.241 4.881 4.640 0.000 0.000 0.223 16 D C 1.087 177.435 176.300 0.082 0.000 1.186 16 D CA 0.864 54.899 54.000 0.059 0.000 0.821 16 D CB 0.726 41.553 40.800 0.045 0.000 1.072 16 D HN 0.706 nan 8.370 nan 0.000 0.518 17 T N -3.780 110.836 114.554 0.104 0.000 3.009 17 T HA 0.253 4.603 4.350 0.000 0.000 0.267 17 T C 0.546 175.354 174.700 0.180 0.000 0.942 17 T CA -0.298 61.890 62.100 0.146 0.000 0.883 17 T CB 0.209 69.129 68.868 0.086 0.000 1.192 17 T HN -0.162 nan 8.240 nan 0.000 0.524 18 S N 2.505 118.290 115.700 0.142 0.000 2.537 18 S HA 0.685 5.155 4.470 0.000 0.000 0.275 18 S C -0.850 173.896 174.600 0.244 0.000 1.272 18 S CA -0.675 57.594 58.200 0.114 0.000 1.050 18 S CB 0.085 63.379 63.200 0.157 0.000 0.961 18 S HN 0.706 nan 8.310 nan 0.000 0.496 19 Y N -1.253 119.128 120.300 0.135 0.000 2.765 19 Y HA 0.625 5.175 4.550 0.000 0.000 0.350 19 Y C -1.968 173.987 175.900 0.093 0.000 1.196 19 Y CA -1.458 56.712 58.100 0.115 0.000 1.119 19 Y CB 0.306 38.763 38.460 -0.005 0.000 1.368 19 Y HN 0.323 nan 8.280 nan 0.000 0.463 20 V N 1.949 122.016 119.914 0.256 0.000 2.604 20 V HA 0.702 4.822 4.120 0.000 0.000 0.305 20 V C -0.611 175.602 176.094 0.198 0.000 1.043 20 V CA -0.436 61.867 62.300 0.005 0.000 0.888 20 V CB 1.724 33.322 31.823 -0.376 0.000 0.995 20 V HN 0.848 nan 8.190 nan 0.000 0.429 21 S N 4.847 120.652 115.700 0.176 0.000 2.530 21 S HA 0.701 5.171 4.470 0.000 0.000 0.322 21 S C -1.009 173.689 174.600 0.164 0.000 1.085 21 S CA -0.532 57.781 58.200 0.189 0.000 1.096 21 S CB 0.563 63.897 63.200 0.224 0.000 0.988 21 S HN 0.420 nan 8.310 nan 0.000 0.466 22 L N 4.529 125.844 121.223 0.152 0.000 2.325 22 L HA 0.560 4.900 4.340 0.000 0.000 0.279 22 L C 0.198 177.143 176.870 0.126 0.000 1.054 22 L CA 0.039 54.996 54.840 0.194 0.000 0.804 22 L CB 1.117 43.330 42.059 0.256 0.000 1.200 22 L HN 0.660 nan 8.230 nan 0.000 0.436 23 K N 2.114 122.590 120.400 0.127 0.000 2.367 23 K HA 0.709 5.029 4.320 0.000 0.000 0.263 23 K C -0.706 175.949 176.600 0.091 0.000 1.000 23 K CA -0.362 55.972 56.287 0.079 0.000 0.891 23 K CB 1.531 34.066 32.500 0.058 0.000 1.117 23 K HN 0.721 nan 8.250 nan 0.000 0.443 24 A N 4.040 126.909 122.820 0.082 0.000 2.274 24 A HA 0.393 4.713 4.320 0.000 0.000 0.309 24 A C -2.021 175.611 177.584 0.081 0.000 1.226 24 A CA -1.427 50.672 52.037 0.104 0.000 0.853 24 A CB 0.128 19.215 19.000 0.145 0.000 1.146 24 A HN 0.529 nan 8.150 nan 0.000 0.518 25 P HA 0.147 nan 4.420 nan 0.000 0.225 25 P C -0.599 176.749 177.300 0.081 0.000 1.768 25 P CA -0.184 62.958 63.100 0.069 0.000 0.943 25 P CB -0.248 31.490 31.700 0.064 0.000 1.936 26 L N 2.082 123.357 121.223 0.088 0.000 2.397 26 L HA 0.220 4.560 4.340 0.000 0.000 0.271 26 L C 1.587 178.508 176.870 0.084 0.000 1.148 26 L CA 0.941 55.843 54.840 0.105 0.000 0.825 26 L CB 0.797 42.934 42.059 0.130 0.000 1.117 26 L HN 0.224 nan 8.230 nan 0.000 0.456 27 T N -1.116 113.492 114.554 0.090 0.000 3.051 27 T HA 0.279 4.629 4.350 0.000 0.000 0.254 27 T C 0.541 175.289 174.700 0.079 0.000 0.916 27 T CA -0.314 61.831 62.100 0.074 0.000 0.894 27 T CB 0.358 69.265 68.868 0.064 0.000 1.251 27 T HN 0.313 nan 8.240 nan 0.000 0.517 28 K N 2.775 123.234 120.400 0.098 0.000 2.259 28 K HA 0.539 4.859 4.320 0.000 0.000 0.252 28 K C -2.957 173.718 176.600 0.126 0.000 0.936 28 K CA -2.290 54.058 56.287 0.102 0.000 0.810 28 K CB 1.992 34.555 32.500 0.104 0.000 1.143 28 K HN 0.165 nan 8.250 nan 0.000 0.427 29 P HA 0.099 nan 4.420 nan 0.000 0.271 29 P C -0.454 176.958 177.300 0.187 0.000 1.216 29 P CA -0.619 62.568 63.100 0.144 0.000 0.776 29 P CB 0.475 32.242 31.700 0.111 0.000 0.881 30 L N 3.716 125.077 121.223 0.231 0.000 2.367 30 L HA 0.149 4.489 4.340 0.000 0.000 0.275 30 L C 1.613 178.740 176.870 0.429 0.000 1.129 30 L CA 0.707 55.737 54.840 0.317 0.000 0.839 30 L CB -0.189 42.057 42.059 0.311 0.000 1.133 30 L HN 0.417 nan 8.230 nan 0.000 0.453 31 K N 2.229 122.855 120.400 0.376 0.000 2.402 31 K HA 0.571 4.891 4.320 0.000 0.000 0.204 31 K C -0.311 176.360 176.600 0.118 0.000 1.056 31 K CA 0.072 56.532 56.287 0.289 0.000 1.069 31 K CB 1.048 33.639 32.500 0.150 0.000 0.888 31 K HN 0.670 nan 8.250 nan 0.000 0.546 32 A N 1.211 124.236 122.820 0.342 0.000 2.571 32 A HA 0.553 4.873 4.320 0.000 0.000 0.296 32 A C -1.739 176.156 177.584 0.520 0.000 1.005 32 A CA -0.975 51.190 52.037 0.212 0.000 0.682 32 A CB 0.526 19.533 19.000 0.012 0.000 1.292 32 A HN 0.197 nan 8.150 nan 0.000 0.420 33 F N -1.441 118.688 119.950 0.298 0.000 2.773 33 F HA 0.881 5.408 4.527 0.000 0.000 0.314 33 F C -0.817 175.058 175.800 0.124 0.000 1.160 33 F CA -0.465 57.670 58.000 0.226 0.000 0.920 33 F CB 1.342 40.499 39.000 0.261 0.000 1.323 33 F HN 0.666 nan 8.300 nan 0.000 0.457 34 T N 1.965 116.676 114.554 0.261 0.000 3.071 34 T HA 0.582 4.932 4.350 0.000 0.000 0.311 34 T C -1.808 173.045 174.700 0.254 0.000 1.042 34 T CA -0.708 61.407 62.100 0.026 0.000 1.028 34 T CB 1.395 70.072 68.868 -0.320 0.000 1.068 34 T HN 1.081 nan 8.240 nan 0.000 0.451 35 V N 2.632 122.613 119.914 0.113 0.000 2.588 35 V HA 0.800 4.920 4.120 0.000 0.000 0.304 35 V C -1.065 174.926 176.094 -0.172 0.000 1.042 35 V CA -0.346 61.952 62.300 -0.002 0.000 0.877 35 V CB 0.937 32.621 31.823 -0.232 0.000 0.996 35 V HN 1.153 nan 8.190 nan 0.000 0.425 36 c N 6.621 125.136 118.600 -0.141 0.000 2.707 36 c HA 0.975 5.545 4.570 0.000 0.000 0.313 36 c C -0.506 173.387 174.090 -0.328 0.000 1.209 36 c CA -0.748 55.397 56.329 -0.306 0.000 1.635 36 c CB 0.882 43.277 42.510 -0.191 0.000 2.206 36 c HN 1.163 nan 8.230 nan 0.000 0.485 37 L N 0.043 120.974 121.223 -0.486 0.000 2.940 37 L HA 0.646 4.986 4.340 0.000 0.000 0.270 37 L C -1.236 175.378 176.870 -0.427 0.000 1.030 37 L CA -0.524 54.114 54.840 -0.338 0.000 0.928 37 L CB 1.193 43.146 42.059 -0.176 0.000 1.506 37 L HN 0.704 nan 8.230 nan 0.000 0.405 38 H N 0.375 119.241 119.070 -0.340 0.000 2.495 38 H HA 0.844 5.400 4.556 0.000 0.000 0.348 38 H C -1.543 173.477 175.328 -0.513 0.000 1.113 38 H CA -0.093 55.555 56.048 -0.667 0.000 1.195 38 H CB 1.861 30.870 29.762 -1.255 0.000 1.521 38 H HN 0.713 nan 8.280 nan 0.000 0.509 39 F N 2.474 122.181 119.950 -0.405 0.000 2.615 39 F HA 0.438 4.965 4.527 0.000 0.000 0.312 39 F C -2.523 173.305 175.800 0.047 0.000 1.119 39 F CA -1.116 56.822 58.000 -0.102 0.000 0.979 39 F CB 1.076 40.078 39.000 0.004 0.000 1.266 39 F HN 0.405 nan 8.300 nan 0.000 0.444 40 Y N 2.882 123.271 120.300 0.148 0.000 2.346 40 Y HA 0.710 5.260 4.550 0.000 0.000 0.332 40 Y C -1.073 174.926 175.900 0.166 0.000 0.985 40 Y CA -0.962 57.191 58.100 0.089 0.000 1.112 40 Y CB 1.628 40.238 38.460 0.250 0.000 1.170 40 Y HN 1.102 nan 8.280 nan 0.000 0.447 41 T N 3.261 117.829 114.554 0.024 0.000 2.792 41 T HA 0.337 4.687 4.350 0.000 0.000 0.303 41 T C -0.340 174.259 174.700 -0.169 0.000 1.310 41 T CA -0.414 61.580 62.100 -0.178 0.000 1.007 41 T CB 1.857 70.587 68.868 -0.229 0.000 1.335 41 T HN 0.754 nan 8.240 nan 0.000 0.504 42 E N 0.753 120.860 120.200 -0.156 0.000 2.498 42 E HA 0.204 4.554 4.350 0.000 0.000 0.203 42 E C 1.284 177.888 176.600 0.007 0.000 1.013 42 E CA -0.048 56.314 56.400 -0.064 0.000 0.927 42 E CB 0.214 29.874 29.700 -0.066 0.000 1.012 42 E HN 0.383 nan 8.360 nan 0.000 0.482 43 L N 0.516 121.740 121.223 0.003 0.000 2.017 43 L HA -0.160 4.180 4.340 0.000 0.000 0.208 43 L C 2.032 179.071 176.870 0.282 0.000 1.073 43 L CA 1.455 56.383 54.840 0.146 0.000 0.745 43 L CB -1.133 41.038 42.059 0.186 0.000 0.894 43 L HN 0.073 nan 8.230 nan 0.000 0.432 44 S N 0.058 115.943 115.700 0.309 0.000 2.615 44 S HA -0.373 4.097 4.470 0.000 0.000 0.330 44 S C 1.930 176.791 174.600 0.435 0.000 1.300 44 S CA 2.417 60.740 58.200 0.205 0.000 1.166 44 S CB -0.993 62.114 63.200 -0.154 0.000 1.246 44 S HN 0.693 nan 8.310 nan 0.000 0.442 45 S N 0.301 116.151 115.700 0.251 0.000 2.489 45 S HA -0.032 4.438 4.470 0.000 0.000 0.228 45 S C 1.891 176.596 174.600 0.177 0.000 0.995 45 S CA 1.313 59.639 58.200 0.210 0.000 0.934 45 S CB -0.508 62.775 63.200 0.138 0.000 0.771 45 S HN 0.859 nan 8.310 nan 0.000 0.522 46 T N 0.886 115.548 114.554 0.180 0.000 3.053 46 T HA 0.225 4.575 4.350 0.000 0.000 0.236 46 T C 0.824 175.610 174.700 0.144 0.000 0.996 46 T CA -0.124 62.059 62.100 0.137 0.000 1.185 46 T CB -0.119 68.817 68.868 0.113 0.000 0.892 46 T HN 0.622 nan 8.240 nan 0.000 0.432 47 R N 0.102 120.715 120.500 0.189 0.000 3.045 47 R HA 0.765 5.105 4.340 0.000 0.000 0.245 47 R C 0.078 176.498 176.300 0.200 0.000 1.333 47 R CA -0.901 55.298 56.100 0.165 0.000 1.036 47 R CB 0.695 31.081 30.300 0.143 0.000 1.340 47 R HN 0.285 nan 8.270 nan 0.000 0.488 48 G N -0.672 108.196 108.800 0.113 0.000 2.491 48 G HA2 0.631 4.591 3.960 0.000 0.000 0.327 48 G HA3 0.631 4.591 3.960 0.000 0.000 0.327 48 G C -1.498 173.321 174.900 -0.135 0.000 1.189 48 G CA -0.701 44.358 45.100 -0.069 0.000 0.956 48 G HN 0.643 nan 8.290 nan 0.000 0.491 49 Y N -2.197 117.803 120.300 -0.501 0.000 2.677 49 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 49 Y C -0.389 174.945 175.900 -0.944 0.000 1.196 49 Y CA -1.657 56.133 58.100 -0.518 0.000 1.059 49 Y CB 1.069 39.389 38.460 -0.233 0.000 1.315 49 Y HN 0.652 nan 8.280 nan 0.000 0.455 50 S N 0.939 116.532 115.700 -0.179 0.000 2.480 50 S HA 0.586 5.056 4.470 0.000 0.000 0.286 50 S C 0.033 174.652 174.600 0.032 0.000 1.180 50 S CA -0.562 57.617 58.200 -0.034 0.000 1.075 50 S CB 0.216 63.503 63.200 0.145 0.000 0.996 50 S HN 0.726 nan 8.310 nan 0.000 0.487 51 I N 2.890 123.507 120.570 0.078 0.000 2.681 51 I HA 0.323 4.493 4.170 0.000 0.000 0.247 51 I C -0.048 176.196 176.117 0.212 0.000 1.091 51 I CA 0.284 61.610 61.300 0.043 0.000 1.442 51 I CB 0.148 38.117 38.000 -0.051 0.000 1.219 51 I HN 0.585 nan 8.210 nan 0.000 0.451 52 F N 1.059 121.070 119.950 0.102 0.000 2.536 52 F HA 0.496 5.023 4.527 0.000 0.000 0.322 52 F C -0.286 175.605 175.800 0.152 0.000 1.144 52 F CA -0.781 57.300 58.000 0.135 0.000 0.924 52 F CB 1.655 40.752 39.000 0.161 0.000 1.181 52 F HN -0.292 nan 8.300 nan 0.000 0.438 53 S N 6.204 121.674 115.700 -0.382 0.000 2.498 53 S HA 0.492 4.962 4.470 0.000 0.000 0.317 53 S C -1.948 172.386 174.600 -0.443 0.000 1.090 53 S CA -0.316 57.715 58.200 -0.281 0.000 1.089 53 S CB 0.568 63.680 63.200 -0.146 0.000 0.997 53 S HN 0.609 nan 8.310 nan 0.000 0.470 54 Y N 4.255 124.311 120.300 -0.408 0.000 2.363 54 Y HA 0.666 5.216 4.550 0.000 0.000 0.325 54 Y C -0.508 175.277 175.900 -0.192 0.000 0.984 54 Y CA -0.529 57.378 58.100 -0.321 0.000 1.248 54 Y CB 0.980 39.294 38.460 -0.244 0.000 1.116 54 Y HN 0.867 nan 8.280 nan 0.000 0.470 55 A N 3.978 126.683 122.820 -0.192 0.000 2.374 55 A HA 0.866 5.186 4.320 0.000 0.000 0.317 55 A C -0.719 176.776 177.584 -0.148 0.000 1.094 55 A CA -0.612 51.361 52.037 -0.107 0.000 0.765 55 A CB 1.145 20.075 19.000 -0.117 0.000 1.268 55 A HN 0.620 nan 8.150 nan 0.000 0.438 56 T N 0.722 115.247 114.554 -0.048 0.000 2.932 56 T HA 0.359 4.709 4.350 0.000 0.000 0.289 56 T C 1.128 175.808 174.700 -0.033 0.000 1.039 56 T CA -0.686 61.392 62.100 -0.036 0.000 1.024 56 T CB 1.786 70.677 68.868 0.039 0.000 1.090 56 T HN 0.654 nan 8.240 nan 0.000 0.496 57 K N 0.715 121.097 120.400 -0.031 0.000 2.034 57 K HA -0.193 4.127 4.320 0.000 0.000 0.214 57 K C 2.474 179.063 176.600 -0.017 0.000 1.051 57 K CA 1.487 57.757 56.287 -0.027 0.000 0.931 57 K CB -0.044 32.444 32.500 -0.021 0.000 0.715 57 K HN 0.465 nan 8.250 nan 0.000 0.446 58 R N 0.518 121.017 120.500 -0.002 0.000 2.148 58 R HA -0.110 4.230 4.340 0.000 0.000 0.223 58 R C 0.034 176.336 176.300 0.005 0.000 1.088 58 R CA 1.138 57.240 56.100 0.004 0.000 0.985 58 R CB 0.185 30.495 30.300 0.017 0.000 0.880 58 R HN 0.112 nan 8.270 nan 0.000 0.451 59 Q N 1.188 120.993 119.800 0.008 0.000 2.275 59 Q HA 0.097 4.437 4.340 0.000 0.000 0.266 59 Q C -0.585 175.402 176.000 -0.022 0.000 1.002 59 Q CA -0.488 55.313 55.803 -0.002 0.000 0.761 59 Q CB 1.970 30.722 28.738 0.024 0.000 1.255 59 Q HN 0.269 nan 8.270 nan 0.000 0.446 60 D N 2.240 122.613 120.400 -0.045 0.000 2.317 60 D HA -0.071 4.569 4.640 0.000 0.000 0.211 60 D C -0.413 175.847 176.300 -0.066 0.000 0.966 60 D CA 0.373 54.337 54.000 -0.061 0.000 0.876 60 D CB 0.247 41.005 40.800 -0.070 0.000 0.927 60 D HN 0.610 nan 8.370 nan 0.000 0.519 61 N N 0.438 119.094 118.700 -0.073 0.000 2.699 61 N HA 0.049 4.789 4.740 0.000 0.000 0.317 61 N C 0.486 175.925 175.510 -0.117 0.000 1.661 61 N CA -0.194 52.799 53.050 -0.095 0.000 0.979 61 N CB 0.980 39.390 38.487 -0.127 0.000 1.329 61 N HN -0.053 nan 8.380 nan 0.000 0.497 62 E N 1.126 121.294 120.200 -0.054 0.000 2.058 62 E HA -0.083 4.267 4.350 0.000 0.000 0.194 62 E C 0.168 176.627 176.600 -0.236 0.000 0.997 62 E CA 1.154 57.505 56.400 -0.083 0.000 0.801 62 E CB 0.231 30.008 29.700 0.129 0.000 0.746 62 E HN 0.519 nan 8.360 nan 0.000 0.450 63 I N -0.717 119.762 120.570 -0.152 0.000 2.611 63 I HA 0.400 4.570 4.170 0.000 0.000 0.287 63 I C -2.140 173.995 176.117 0.030 0.000 1.184 63 I CA -0.883 60.303 61.300 -0.191 0.000 1.054 63 I CB 1.735 39.491 38.000 -0.406 0.000 1.257 63 I HN 0.002 nan 8.210 nan 0.000 0.435 64 L N 7.810 129.052 121.223 0.033 0.000 2.476 64 L HA 0.684 5.024 4.340 0.000 0.000 0.269 64 L C -1.765 175.303 176.870 0.329 0.000 0.965 64 L CA -0.400 54.549 54.840 0.182 0.000 0.845 64 L CB 1.672 43.775 42.059 0.073 0.000 1.259 64 L HN 0.654 nan 8.230 nan 0.000 0.403 65 I N 5.401 126.270 120.570 0.497 0.000 2.297 65 I HA 0.352 4.522 4.170 0.000 0.000 0.291 65 I C -0.806 175.593 176.117 0.469 0.000 1.033 65 I CA -0.042 61.589 61.300 0.552 0.000 1.253 65 I CB 0.915 39.220 38.000 0.508 0.000 1.396 65 I HN 0.502 nan 8.210 nan 0.000 0.476 66 F N 6.732 126.850 119.950 0.281 0.000 2.611 66 F HA 0.531 5.058 4.527 0.000 0.000 0.324 66 F C -1.372 174.565 175.800 0.228 0.000 1.061 66 F CA -0.726 57.385 58.000 0.184 0.000 0.954 66 F CB 2.416 41.458 39.000 0.070 0.000 1.301 66 F HN 0.401 nan 8.300 nan 0.000 0.482 67 W N 5.196 126.178 121.300 -0.529 0.000 2.391 67 W HA 0.441 5.101 4.660 0.000 0.000 0.312 67 W C -1.365 174.902 176.519 -0.419 0.000 1.003 67 W CA -0.927 56.134 57.345 -0.472 0.000 1.375 67 W CB 1.534 30.442 29.460 -0.920 0.000 1.253 67 W HN 0.616 nan 8.180 nan 0.000 0.416 68 S N 5.333 120.734 115.700 -0.499 0.000 2.430 68 S HA 0.186 4.656 4.470 0.000 0.000 0.289 68 S C 0.195 174.307 174.600 -0.814 0.000 1.143 68 S CA -0.526 57.455 58.200 -0.366 0.000 1.067 68 S CB 1.600 64.701 63.200 -0.165 0.000 0.964 68 S HN 0.495 nan 8.310 nan 0.000 0.485 69 K N 1.878 121.970 120.400 -0.514 0.000 2.580 69 K HA -0.119 4.201 4.320 0.000 0.000 0.278 69 K C -0.008 176.410 176.600 -0.303 0.000 0.960 69 K CA 1.010 57.107 56.287 -0.317 0.000 0.988 69 K CB -0.138 32.338 32.500 -0.040 0.000 0.887 69 K HN 0.861 nan 8.250 nan 0.000 0.509 70 D N 1.019 121.310 120.400 -0.181 0.000 3.059 70 D HA -0.246 4.394 4.640 0.000 0.000 0.222 70 D C 0.675 176.850 176.300 -0.208 0.000 1.185 70 D CA 1.596 55.517 54.000 -0.131 0.000 0.904 70 D CB -0.653 40.102 40.800 -0.075 0.000 1.122 70 D HN 0.576 nan 8.370 nan 0.000 0.410 71 I N -2.600 117.737 120.570 -0.389 0.000 3.746 71 I HA 0.422 4.592 4.170 0.000 0.000 0.262 71 I C 1.523 177.384 176.117 -0.427 0.000 1.153 71 I CA 0.548 61.641 61.300 -0.344 0.000 1.395 71 I CB 0.679 38.493 38.000 -0.309 0.000 1.589 71 I HN 0.196 nan 8.210 nan 0.000 0.441 72 G N -0.233 108.082 108.800 -0.808 0.000 2.334 72 G HA2 0.047 4.007 3.960 0.000 0.000 0.249 72 G HA3 0.047 4.007 3.960 0.000 0.000 0.249 72 G C -1.831 172.661 174.900 -0.681 0.000 1.327 72 G CA -0.794 43.861 45.100 -0.742 0.000 0.979 72 G HN -0.106 nan 8.290 nan 0.000 0.471 73 Y N 0.757 121.074 120.300 0.028 0.000 2.299 73 Y HA 0.643 5.193 4.550 0.000 0.000 0.326 73 Y C 0.915 176.830 175.900 0.024 0.000 1.164 73 Y CA 0.064 58.256 58.100 0.153 0.000 1.234 73 Y CB 1.998 40.564 38.460 0.176 0.000 1.219 73 Y HN 0.552 nan 8.280 nan 0.000 0.497 74 S N 5.105 120.982 115.700 0.296 0.000 2.667 74 S HA 0.394 4.864 4.470 0.000 0.000 0.304 74 S C -1.363 173.418 174.600 0.302 0.000 1.135 74 S CA -0.567 57.739 58.200 0.178 0.000 1.125 74 S CB -0.357 62.904 63.200 0.103 0.000 0.996 74 S HN 0.433 nan 8.310 nan 0.000 0.474 75 F N 5.119 125.128 119.950 0.098 0.000 2.411 75 F HA 0.643 5.170 4.527 0.000 0.000 0.350 75 F C 0.141 175.982 175.800 0.068 0.000 1.114 75 F CA -0.266 57.845 58.000 0.185 0.000 1.135 75 F CB 1.562 40.745 39.000 0.306 0.000 1.120 75 F HN 0.523 nan 8.300 nan 0.000 0.495 76 T N 6.557 120.814 114.554 -0.495 0.000 2.937 76 T HA 0.538 4.888 4.350 0.000 0.000 0.297 76 T C -1.972 172.349 174.700 -0.632 0.000 0.991 76 T CA -0.659 61.137 62.100 -0.507 0.000 0.990 76 T CB 0.862 69.565 68.868 -0.274 0.000 0.991 76 T HN 0.729 nan 8.240 nan 0.000 0.440 77 V N 4.823 124.324 119.914 -0.688 0.000 2.378 77 V HA 0.760 4.880 4.120 0.000 0.000 0.288 77 V C 0.826 176.506 176.094 -0.689 0.000 1.016 77 V CA 0.837 62.725 62.300 -0.687 0.000 0.840 77 V CB 0.483 31.803 31.823 -0.837 0.000 0.994 77 V HN 1.775 nan 8.190 nan 0.000 0.431 78 G N 4.473 112.911 108.800 -0.602 0.000 2.256 78 G HA2 0.095 4.055 3.960 0.000 0.000 0.272 78 G HA3 0.095 4.055 3.960 0.000 0.000 0.272 78 G C 1.399 176.087 174.900 -0.352 0.000 1.076 78 G CA 0.843 45.582 45.100 -0.602 0.000 0.882 78 G HN 2.562 nan 8.290 nan 0.000 0.497 79 G N -1.619 107.022 108.800 -0.265 0.000 2.347 79 G HA2 -0.162 3.798 3.960 0.000 0.000 0.247 79 G HA3 -0.162 3.798 3.960 0.000 0.000 0.247 79 G C 0.768 175.551 174.900 -0.195 0.000 1.037 79 G CA 0.814 45.800 45.100 -0.190 0.000 0.622 79 G HN 1.836 nan 8.290 nan 0.000 0.521 80 S N 1.249 116.811 115.700 -0.230 0.000 2.499 80 S HA 0.496 4.966 4.470 0.000 0.000 0.275 80 S C 0.030 174.499 174.600 -0.220 0.000 1.257 80 S CA -0.139 57.945 58.200 -0.193 0.000 1.050 80 S CB 1.467 64.567 63.200 -0.167 0.000 0.937 80 S HN 0.536 nan 8.310 nan 0.000 0.490 81 E N 3.626 123.715 120.200 -0.184 0.000 2.191 81 E HA 0.568 4.918 4.350 0.000 0.000 0.274 81 E C -1.119 175.381 176.600 -0.167 0.000 0.948 81 E CA -0.545 55.743 56.400 -0.186 0.000 0.802 81 E CB 1.053 30.647 29.700 -0.177 0.000 1.137 81 E HN 0.581 nan 8.360 nan 0.000 0.397 82 I N 3.853 124.321 120.570 -0.170 0.000 2.740 82 I HA 0.338 4.508 4.170 0.000 0.000 0.303 82 I C -1.690 174.255 176.117 -0.288 0.000 1.044 82 I CA -1.124 60.043 61.300 -0.221 0.000 1.064 82 I CB 1.531 39.401 38.000 -0.217 0.000 1.249 82 I HN 0.492 nan 8.210 nan 0.000 0.433 83 L N 6.381 127.376 121.223 -0.380 0.000 2.362 83 L HA 0.460 4.800 4.340 0.000 0.000 0.275 83 L C -1.253 175.331 176.870 -0.477 0.000 0.998 83 L CA -0.055 54.578 54.840 -0.344 0.000 0.820 83 L CB 1.464 43.396 42.059 -0.212 0.000 1.270 83 L HN 0.321 nan 8.230 nan 0.000 0.415 84 F N 2.737 122.598 119.950 -0.148 0.000 2.307 84 F HA 0.359 4.886 4.527 0.000 0.000 0.369 84 F C 0.723 176.482 175.800 -0.067 0.000 1.076 84 F CA -0.898 57.009 58.000 -0.155 0.000 1.149 84 F CB 0.401 39.165 39.000 -0.393 0.000 1.410 84 F HN 0.429 nan 8.300 nan 0.000 0.481 85 E N 1.582 121.824 120.200 0.070 0.000 2.437 85 E HA 0.266 4.616 4.350 0.000 0.000 0.263 85 E C -0.672 175.978 176.600 0.083 0.000 1.030 85 E CA 0.004 56.415 56.400 0.020 0.000 0.934 85 E CB 1.435 31.128 29.700 -0.012 0.000 0.943 85 E HN 0.197 nan 8.360 nan 0.000 0.444 86 V N 4.132 124.073 119.914 0.045 0.000 2.559 86 V HA 0.081 4.201 4.120 0.000 0.000 0.289 86 V C -1.430 174.713 176.094 0.080 0.000 1.036 86 V CA -1.004 61.363 62.300 0.112 0.000 0.887 86 V CB 1.550 33.498 31.823 0.208 0.000 1.022 86 V HN 0.692 nan 8.190 nan 0.000 0.442 87 P HA -0.054 nan 4.420 nan 0.000 0.210 87 P C 0.413 177.760 177.300 0.078 0.000 1.192 87 P CA 0.731 63.862 63.100 0.053 0.000 0.913 87 P CB 0.668 32.392 31.700 0.040 0.000 0.774 88 E N 0.734 120.984 120.200 0.082 0.000 2.044 88 E HA 0.293 4.643 4.350 0.000 0.000 0.282 88 E C -0.808 175.857 176.600 0.109 0.000 1.031 88 E CA -0.584 55.867 56.400 0.085 0.000 0.824 88 E CB 0.878 30.616 29.700 0.063 0.000 1.076 88 E HN -0.156 nan 8.360 nan 0.000 0.395 89 V N 4.445 124.437 119.914 0.131 0.000 2.583 89 V HA 0.275 4.395 4.120 0.000 0.000 0.287 89 V C -0.286 175.855 176.094 0.078 0.000 1.051 89 V CA 0.206 62.583 62.300 0.127 0.000 1.010 89 V CB 1.648 33.577 31.823 0.177 0.000 0.988 89 V HN 0.735 nan 8.190 nan 0.000 0.478 90 T N 5.226 119.812 114.554 0.052 0.000 2.812 90 T HA 0.353 4.703 4.350 0.000 0.000 0.282 90 T C -0.797 173.929 174.700 0.043 0.000 0.990 90 T CA -0.312 61.816 62.100 0.047 0.000 0.960 90 T CB 1.339 70.231 68.868 0.040 0.000 0.948 90 T HN 0.952 nan 8.240 nan 0.000 0.438 91 V N 5.372 125.327 119.914 0.068 0.000 2.397 91 V HA 0.728 4.848 4.120 0.000 0.000 0.262 91 V C -0.071 176.107 176.094 0.141 0.000 1.047 91 V CA 0.792 63.165 62.300 0.122 0.000 1.003 91 V CB -0.843 31.058 31.823 0.130 0.000 1.037 91 V HN 1.218 nan 8.190 nan 0.000 0.480 92 A N 6.517 129.417 122.820 0.135 0.000 2.571 92 A HA 0.682 5.002 4.320 0.000 0.000 0.296 92 A C -3.262 174.158 177.584 -0.274 0.000 1.005 92 A CA -1.073 50.894 52.037 -0.117 0.000 0.682 92 A CB 0.927 19.869 19.000 -0.095 0.000 1.292 92 A HN 0.613 nan 8.150 nan 0.000 0.420 93 P HA 0.322 nan 4.420 nan 0.000 0.265 93 P C -0.408 176.709 177.300 -0.304 0.000 1.193 93 P CA 0.180 63.027 63.100 -0.421 0.000 0.765 93 P CB 0.849 32.383 31.700 -0.277 0.000 0.823 94 V N 3.450 123.074 119.914 -0.484 0.000 2.823 94 V HA 0.569 4.689 4.120 0.000 0.000 0.312 94 V C -1.364 174.402 176.094 -0.546 0.000 1.072 94 V CA -0.802 61.226 62.300 -0.454 0.000 0.937 94 V CB 1.964 33.500 31.823 -0.479 0.000 1.013 94 V HN 0.624 nan 8.190 nan 0.000 0.430 95 H N 5.940 124.682 119.070 -0.548 0.000 2.489 95 H HA 0.765 5.321 4.556 0.000 0.000 0.343 95 H C -0.518 174.489 175.328 -0.534 0.000 1.086 95 H CA -0.244 55.355 56.048 -0.748 0.000 1.198 95 H CB 1.600 30.826 29.762 -0.893 0.000 1.490 95 H HN 0.930 nan 8.280 nan 0.000 0.504 96 I N 1.701 121.663 120.570 -1.012 0.000 2.785 96 I HA 0.650 4.820 4.170 0.000 0.000 0.302 96 I C -1.315 174.261 176.117 -0.901 0.000 1.069 96 I CA -0.935 59.860 61.300 -0.843 0.000 1.045 96 I CB 2.121 39.686 38.000 -0.724 0.000 1.236 96 I HN 0.557 nan 8.210 nan 0.000 0.429 97 c N 2.729 120.883 118.600 -0.744 0.000 2.551 97 c HA 0.761 5.331 4.570 0.000 0.000 0.332 97 c C 0.036 173.782 174.090 -0.573 0.000 1.139 97 c CA -0.197 55.781 56.329 -0.584 0.000 1.328 97 c CB 1.534 43.733 42.510 -0.519 0.000 1.903 97 c HN 0.904 nan 8.230 nan 0.000 0.459 98 T N 1.976 116.222 114.554 -0.514 0.000 2.900 98 T HA 0.878 5.228 4.350 0.000 0.000 0.295 98 T C -0.715 173.750 174.700 -0.391 0.000 1.044 98 T CA -0.155 61.643 62.100 -0.504 0.000 0.995 98 T CB 1.342 69.815 68.868 -0.659 0.000 1.072 98 T HN 1.025 nan 8.240 nan 0.000 0.473 99 S N 2.831 118.311 115.700 -0.366 0.000 2.541 99 S HA 0.740 5.210 4.470 0.000 0.000 0.271 99 S C -1.745 172.703 174.600 -0.254 0.000 1.133 99 S CA -1.019 56.944 58.200 -0.395 0.000 0.876 99 S CB 1.412 64.439 63.200 -0.289 0.000 1.105 99 S HN 0.951 nan 8.310 nan 0.000 0.470 100 W N 1.983 122.898 121.300 -0.642 0.000 2.915 100 W HA 0.698 5.358 4.660 0.000 0.000 0.337 100 W C -1.421 175.004 176.519 -0.157 0.000 1.102 100 W CA -0.474 56.704 57.345 -0.278 0.000 1.224 100 W CB 1.475 30.852 29.460 -0.138 0.000 1.416 100 W HN 0.936 nan 8.180 nan 0.000 0.503 101 E N 4.363 124.015 120.200 -0.913 0.000 2.220 101 E HA 0.202 4.552 4.350 0.000 0.000 0.256 101 E C 0.198 176.085 176.600 -1.188 0.000 0.881 101 E CA -0.147 55.714 56.400 -0.898 0.000 0.766 101 E CB 2.211 31.680 29.700 -0.385 0.000 1.187 101 E HN 0.518 nan 8.360 nan 0.000 0.419 102 S N 3.510 118.349 115.700 -1.435 0.000 2.359 102 S HA -0.260 4.210 4.470 0.000 0.000 0.223 102 S C 1.908 176.362 174.600 -0.245 0.000 1.039 102 S CA 2.028 59.826 58.200 -0.670 0.000 1.042 102 S CB -0.252 62.814 63.200 -0.223 0.000 0.915 102 S HN 0.689 nan 8.310 nan 0.000 0.439 103 A N 0.158 122.857 122.820 -0.203 0.000 2.159 103 A HA -0.129 4.191 4.320 0.000 0.000 0.222 103 A C 2.159 179.698 177.584 -0.075 0.000 1.163 103 A CA 2.537 54.516 52.037 -0.096 0.000 0.664 103 A CB -0.583 18.368 19.000 -0.081 0.000 0.803 103 A HN 0.927 nan 8.150 nan 0.000 0.470 104 S N -5.002 110.630 115.700 -0.114 0.000 2.648 104 S HA 0.421 4.891 4.470 0.000 0.000 0.270 104 S C 1.321 175.901 174.600 -0.034 0.000 1.080 104 S CA 1.084 59.249 58.200 -0.059 0.000 1.159 104 S CB -0.168 62.995 63.200 -0.061 0.000 1.091 104 S HN 2.037 nan 8.310 nan 0.000 0.605 105 G N 1.808 110.555 108.800 -0.088 0.000 2.160 105 G HA2 -0.222 3.738 3.960 0.000 0.000 0.251 105 G HA3 -0.222 3.738 3.960 0.000 0.000 0.251 105 G C -0.069 174.877 174.900 0.078 0.000 1.008 105 G CA 0.325 45.456 45.100 0.050 0.000 0.724 105 G HN 0.633 nan 8.290 nan 0.000 0.514 106 I N 0.762 121.323 120.570 -0.016 0.000 2.337 106 I HA 0.397 4.567 4.170 0.000 0.000 0.291 106 I C 0.517 176.682 176.117 0.081 0.000 1.046 106 I CA -0.482 60.841 61.300 0.038 0.000 1.324 106 I CB 1.488 39.487 38.000 -0.003 0.000 1.409 106 I HN 0.010 nan 8.210 nan 0.000 0.494 107 V N 7.561 127.589 119.914 0.191 0.000 2.417 107 V HA 0.416 4.536 4.120 0.000 0.000 0.291 107 V C -0.217 175.988 176.094 0.185 0.000 1.024 107 V CA -0.233 62.217 62.300 0.249 0.000 0.861 107 V CB 1.732 33.842 31.823 0.478 0.000 0.985 107 V HN 0.741 nan 8.190 nan 0.000 0.436 108 E N 4.862 125.100 120.200 0.062 0.000 2.222 108 E HA 0.507 4.857 4.350 0.000 0.000 0.272 108 E C -1.706 174.833 176.600 -0.102 0.000 0.982 108 E CA -0.542 55.854 56.400 -0.006 0.000 0.842 108 E CB 2.420 32.204 29.700 0.141 0.000 1.144 108 E HN 0.668 nan 8.360 nan 0.000 0.397 109 F N 2.501 122.112 119.950 -0.565 0.000 2.828 109 F HA 0.315 4.842 4.527 0.000 0.000 0.355 109 F C -1.843 173.581 175.800 -0.626 0.000 1.200 109 F CA -0.621 56.948 58.000 -0.719 0.000 1.062 109 F CB 0.707 38.777 39.000 -1.549 0.000 1.351 109 F HN 0.405 nan 8.300 nan 0.000 0.504 110 W N 5.984 126.871 121.300 -0.688 0.000 2.433 110 W HA 0.706 5.366 4.660 0.000 0.000 0.315 110 W C -1.167 174.993 176.519 -0.598 0.000 1.087 110 W CA -1.084 55.954 57.345 -0.512 0.000 1.205 110 W CB 1.505 30.707 29.460 -0.429 0.000 1.288 110 W HN 0.168 nan 8.180 nan 0.000 0.504 111 V N 3.720 123.507 119.914 -0.212 0.000 2.487 111 V HA 0.194 4.314 4.120 0.000 0.000 0.298 111 V C -0.281 175.678 176.094 -0.225 0.000 1.028 111 V CA -1.117 61.047 62.300 -0.227 0.000 0.860 111 V CB 1.548 33.331 31.823 -0.066 0.000 0.991 111 V HN 0.636 nan 8.190 nan 0.000 0.427 112 D N 4.189 124.402 120.400 -0.312 0.000 2.701 112 D HA -0.205 4.435 4.640 0.000 0.000 0.235 112 D C 1.390 177.190 176.300 -0.834 0.000 1.155 112 D CA 1.881 55.588 54.000 -0.489 0.000 0.649 112 D CB -0.992 39.678 40.800 -0.216 0.000 1.050 112 D HN 1.443 nan 8.370 nan 0.000 0.425 113 G N -1.000 107.309 108.800 -0.817 0.000 2.234 113 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 113 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 113 G C 0.412 175.296 174.900 -0.027 0.000 0.987 113 G CA 0.817 45.581 45.100 -0.560 0.000 0.625 113 G HN 0.496 nan 8.290 nan 0.000 0.532 114 K N 1.689 122.052 120.400 -0.062 0.000 2.182 114 K HA 0.580 4.900 4.320 0.000 0.000 0.262 114 K C -2.451 174.031 176.600 -0.196 0.000 0.957 114 K CA -1.990 54.269 56.287 -0.047 0.000 0.842 114 K CB 2.548 35.002 32.500 -0.077 0.000 1.099 114 K HN 0.089 nan 8.250 nan 0.000 0.438 115 P HA 0.280 nan 4.420 nan 0.000 0.286 115 P C -1.070 175.880 177.300 -0.583 0.000 1.261 115 P CA -0.695 61.779 63.100 -1.043 0.000 0.821 115 P CB 1.120 31.671 31.700 -1.914 0.000 1.013 116 R N 1.150 121.329 120.500 -0.535 0.000 2.536 116 R HA 0.408 4.748 4.340 0.000 0.000 0.279 116 R C -0.077 176.084 176.300 -0.232 0.000 1.001 116 R CA -1.151 54.778 56.100 -0.286 0.000 1.027 116 R CB 0.411 30.559 30.300 -0.253 0.000 1.096 116 R HN 0.276 nan 8.270 nan 0.000 0.502 117 V N 2.695 122.563 119.914 -0.078 0.000 2.975 117 V HA -0.154 3.966 4.120 0.000 0.000 0.300 117 V C 1.387 177.503 176.094 0.036 0.000 1.186 117 V CA 0.718 63.003 62.300 -0.025 0.000 1.311 117 V CB -0.280 31.560 31.823 0.029 0.000 0.917 117 V HN 0.525 nan 8.190 nan 0.000 0.512 118 R N 3.218 123.723 120.500 0.009 0.000 2.615 118 R HA 0.529 4.869 4.340 0.000 0.000 0.270 118 R C -0.264 176.101 176.300 0.109 0.000 1.081 118 R CA -0.425 55.708 56.100 0.055 0.000 1.154 118 R CB 0.658 30.968 30.300 0.016 0.000 1.063 118 R HN 0.697 nan 8.270 nan 0.000 0.519 119 K N -0.100 120.388 120.400 0.146 0.000 2.522 119 K HA 0.298 4.618 4.320 0.000 0.000 0.275 119 K C -1.121 175.543 176.600 0.107 0.000 1.006 119 K CA -0.746 55.604 56.287 0.105 0.000 0.890 119 K CB 2.261 34.804 32.500 0.072 0.000 1.475 119 K HN 0.328 nan 8.250 nan 0.000 0.441 120 S N 1.005 116.749 115.700 0.074 0.000 2.454 120 S HA 0.690 5.160 4.470 0.000 0.000 0.306 120 S C -1.653 173.012 174.600 0.108 0.000 1.100 120 S CA -0.669 57.586 58.200 0.092 0.000 1.087 120 S CB 0.435 63.670 63.200 0.058 0.000 1.019 120 S HN 0.414 nan 8.310 nan 0.000 0.480 121 L N 4.604 125.937 121.223 0.185 0.000 2.565 121 L HA 0.527 4.868 4.340 0.000 0.000 0.261 121 L C -1.090 175.951 176.870 0.285 0.000 0.932 121 L CA -0.222 54.724 54.840 0.177 0.000 0.878 121 L CB 1.370 43.529 42.059 0.166 0.000 1.333 121 L HN 0.640 nan 8.230 nan 0.000 0.409 122 K N 3.129 123.632 120.400 0.171 0.000 4.007 122 K HA -0.209 4.111 4.320 0.000 0.000 0.279 122 K C -0.117 176.758 176.600 0.457 0.000 0.919 122 K CA 0.748 57.173 56.287 0.231 0.000 0.800 122 K CB -0.687 31.809 32.500 -0.007 0.000 1.572 122 K HN 0.782 nan 8.250 nan 0.000 0.443 123 K N 0.012 120.591 120.400 0.298 0.000 2.219 123 K HA 0.170 4.490 4.320 0.000 0.000 0.258 123 K C 1.060 177.822 176.600 0.270 0.000 1.008 123 K CA 1.051 57.485 56.287 0.245 0.000 0.928 123 K CB 0.343 32.925 32.500 0.136 0.000 0.983 123 K HN 0.586 nan 8.250 nan 0.000 0.484 124 G N 2.196 111.121 108.800 0.208 0.000 2.379 124 G HA2 -0.305 3.655 3.960 0.000 0.000 0.297 124 G HA3 -0.305 3.655 3.960 0.000 0.000 0.297 124 G C -0.321 174.734 174.900 0.258 0.000 1.004 124 G CA 0.989 46.198 45.100 0.181 0.000 0.921 124 G HN 0.661 nan 8.290 nan 0.000 0.511 125 Y N -0.020 120.486 120.300 0.344 0.000 2.436 125 Y HA 0.668 5.218 4.550 0.000 0.000 0.336 125 Y C 0.668 176.806 175.900 0.398 0.000 1.318 125 Y CA 0.009 58.321 58.100 0.352 0.000 1.493 125 Y CB 1.760 40.445 38.460 0.376 0.000 1.547 125 Y HN 0.145 nan 8.280 nan 0.000 0.549 126 T N 2.004 116.365 114.554 -0.323 0.000 3.842 126 T HA 0.241 4.591 4.350 0.000 0.000 0.336 126 T C -1.639 173.069 174.700 0.014 0.000 0.900 126 T CA -0.670 61.444 62.100 0.022 0.000 1.022 126 T CB 0.454 69.266 68.868 -0.093 0.000 1.068 126 T HN 0.435 nan 8.240 nan 0.000 0.464 127 V N 3.002 123.120 119.914 0.340 0.000 2.614 127 V HA 0.499 4.619 4.120 0.000 0.000 0.291 127 V C 1.452 177.660 176.094 0.189 0.000 1.049 127 V CA -0.114 62.340 62.300 0.258 0.000 1.038 127 V CB 1.114 32.969 31.823 0.053 0.000 0.980 127 V HN 1.002 nan 8.190 nan 0.000 0.481 128 G N 3.021 111.938 108.800 0.196 0.000 2.554 128 G HA2 0.367 4.327 3.960 0.000 0.000 0.238 128 G HA3 0.367 4.327 3.960 0.000 0.000 0.238 128 G C 0.844 175.872 174.900 0.215 0.000 1.259 128 G CA 0.256 45.456 45.100 0.167 0.000 0.843 128 G HN 1.031 nan 8.290 nan 0.000 0.582 129 A N 0.821 123.732 122.820 0.153 0.000 1.881 129 A HA 0.204 4.524 4.320 0.000 0.000 0.210 129 A C 1.389 179.038 177.584 0.108 0.000 1.239 129 A CA 0.942 53.073 52.037 0.157 0.000 0.629 129 A CB -0.444 18.626 19.000 0.115 0.000 0.906 129 A HN 0.784 nan 8.150 nan 0.000 0.460 130 E N 0.532 120.763 120.200 0.052 0.000 2.159 130 E HA 0.510 4.860 4.350 0.000 0.000 0.272 130 E C -0.281 176.279 176.600 -0.067 0.000 1.138 130 E CA 0.067 56.466 56.400 -0.002 0.000 0.915 130 E CB 0.265 29.965 29.700 -0.001 0.000 1.028 130 E HN 0.432 nan 8.360 nan 0.000 0.423 131 A N 3.151 125.870 122.820 -0.168 0.000 2.564 131 A HA 0.597 4.917 4.320 0.000 0.000 0.288 131 A C -0.876 176.501 177.584 -0.344 0.000 1.164 131 A CA -0.701 51.127 52.037 -0.349 0.000 0.712 131 A CB 2.135 20.644 19.000 -0.818 0.000 1.303 131 A HN 0.559 nan 8.150 nan 0.000 0.418 132 S N 0.526 116.002 115.700 -0.372 0.000 2.520 132 S HA 0.613 5.083 4.470 0.000 0.000 0.324 132 S C -0.801 173.599 174.600 -0.333 0.000 1.069 132 S CA -0.403 57.636 58.200 -0.269 0.000 1.121 132 S CB -0.551 62.533 63.200 -0.193 0.000 0.971 132 S HN 0.483 nan 8.310 nan 0.000 0.463 133 I N 5.492 125.899 120.570 -0.272 0.000 2.342 133 I HA 0.479 4.649 4.170 0.000 0.000 0.291 133 I C -0.098 175.926 176.117 -0.155 0.000 1.010 133 I CA -0.359 60.782 61.300 -0.265 0.000 1.308 133 I CB 1.108 39.043 38.000 -0.109 0.000 1.400 133 I HN 0.562 nan 8.210 nan 0.000 0.488 134 I N 6.542 126.985 120.570 -0.212 0.000 2.647 134 I HA 0.369 4.539 4.170 0.000 0.000 0.295 134 I C -1.166 174.925 176.117 -0.043 0.000 1.078 134 I CA -0.902 60.349 61.300 -0.083 0.000 1.048 134 I CB 2.395 40.306 38.000 -0.147 0.000 1.239 134 I HN 0.244 nan 8.210 nan 0.000 0.421 135 L N 3.862 125.136 121.223 0.084 0.000 2.329 135 L HA 0.652 4.992 4.340 0.000 0.000 0.279 135 L C 0.815 177.685 176.870 -0.001 0.000 1.014 135 L CA 0.251 55.168 54.840 0.128 0.000 0.814 135 L CB 1.217 43.444 42.059 0.281 0.000 1.257 135 L HN 0.883 nan 8.230 nan 0.000 0.424 136 G N 1.369 110.063 108.800 -0.176 0.000 2.253 136 G HA2 -0.179 3.781 3.960 0.000 0.000 0.251 136 G HA3 -0.179 3.781 3.960 0.000 0.000 0.251 136 G C 0.356 175.072 174.900 -0.307 0.000 0.998 136 G CA -0.183 44.577 45.100 -0.566 0.000 0.621 136 G HN 0.466 nan 8.290 nan 0.000 0.524 137 Q N -0.285 119.435 119.800 -0.133 0.000 2.484 137 Q HA 0.543 4.883 4.340 0.000 0.000 0.285 137 Q C -1.097 174.875 176.000 -0.046 0.000 1.097 137 Q CA -0.746 55.010 55.803 -0.078 0.000 0.802 137 Q CB 1.732 30.423 28.738 -0.078 0.000 1.444 137 Q HN 0.269 nan 8.270 nan 0.000 0.429 138 E N 1.914 122.108 120.200 -0.010 0.000 2.055 138 E HA 0.180 4.530 4.350 0.000 0.000 0.274 138 E C -0.706 175.865 176.600 -0.048 0.000 0.949 138 E CA -0.238 56.175 56.400 0.023 0.000 0.775 138 E CB 0.963 30.734 29.700 0.119 0.000 1.097 138 E HN 0.470 nan 8.360 nan 0.000 0.404 148 G N 0.587 109.410 108.800 0.038 0.000 2.887 148 G HA2 -0.073 3.887 3.960 0.000 0.000 0.211 148 G HA3 -0.073 3.887 3.960 0.000 0.000 0.211 148 G C 1.116 176.051 174.900 0.059 0.000 1.152 148 G CA 0.280 45.407 45.100 0.044 0.000 0.769 148 G HN 0.400 nan 8.290 nan 0.000 0.541 149 S N -0.007 115.733 115.700 0.066 0.000 2.584 149 S HA -0.029 4.441 4.470 0.000 0.000 0.240 149 S C 1.812 176.481 174.600 0.115 0.000 0.975 149 S CA 0.785 59.033 58.200 0.081 0.000 0.949 149 S CB -0.062 63.181 63.200 0.071 0.000 0.761 149 S HN 0.592 nan 8.310 nan 0.000 0.536 150 Q N 0.055 119.928 119.800 0.122 0.000 2.135 150 Q HA 0.305 4.645 4.340 0.000 0.000 0.222 150 Q C -0.045 176.014 176.000 0.099 0.000 0.808 150 Q CA -0.210 55.691 55.803 0.164 0.000 1.049 150 Q CB 1.001 29.914 28.738 0.291 0.000 1.168 150 Q HN 0.211 nan 8.270 nan 0.000 0.483 151 S N 1.047 116.783 115.700 0.060 0.000 2.580 151 S HA 0.332 4.802 4.470 0.000 0.000 0.274 151 S C -0.389 174.178 174.600 -0.056 0.000 1.329 151 S CA -0.657 57.536 58.200 -0.013 0.000 1.036 151 S CB 0.507 63.701 63.200 -0.011 0.000 0.919 151 S HN 0.353 nan 8.310 nan 0.000 0.515 152 L N 5.874 126.976 121.223 -0.202 0.000 2.290 152 L HA 0.586 4.926 4.340 0.000 0.000 0.284 152 L C -1.066 175.680 176.870 -0.207 0.000 1.078 152 L CA 0.071 54.737 54.840 -0.290 0.000 0.815 152 L CB 1.044 42.869 42.059 -0.391 0.000 1.162 152 L HN 0.426 nan 8.230 nan 0.000 0.435 153 V N 6.739 126.577 119.914 -0.127 0.000 2.326 153 V HA 0.927 5.047 4.120 0.000 0.000 0.281 153 V C 0.509 176.625 176.094 0.036 0.000 1.015 153 V CA 0.445 62.759 62.300 0.023 0.000 0.823 153 V CB 0.108 31.938 31.823 0.012 0.000 1.009 153 V HN 1.150 nan 8.190 nan 0.000 0.436 154 G N 4.941 113.856 108.800 0.193 0.000 2.366 154 G HA2 0.136 4.096 3.960 0.000 0.000 0.190 154 G HA3 0.136 4.096 3.960 0.000 0.000 0.190 154 G C -1.966 173.130 174.900 0.328 0.000 1.299 154 G CA -0.597 44.595 45.100 0.154 0.000 1.056 154 G HN 0.525 nan 8.290 nan 0.000 0.468 155 D N -0.168 120.446 120.400 0.357 0.000 2.340 155 D HA 0.776 5.416 4.640 0.000 0.000 0.240 155 D C -0.476 176.210 176.300 0.644 0.000 1.001 155 D CA -0.144 54.146 54.000 0.484 0.000 0.888 155 D CB 2.602 43.664 40.800 0.438 0.000 1.310 155 D HN 0.676 nan 8.370 nan 0.000 0.474 156 I N -0.020 120.963 120.570 0.689 0.000 2.692 156 I HA 0.729 4.899 4.170 0.000 0.000 0.293 156 I C -0.893 175.590 176.117 0.611 0.000 1.200 156 I CA -0.140 61.540 61.300 0.633 0.000 1.036 156 I CB 1.606 39.953 38.000 0.578 0.000 1.258 156 I HN 0.520 nan 8.210 nan 0.000 0.421 157 G N 3.433 112.469 108.800 0.394 0.000 2.548 157 G HA2 0.223 4.183 3.960 0.000 0.000 0.301 157 G HA3 0.223 4.183 3.960 0.000 0.000 0.301 157 G C -0.664 173.872 174.900 -0.606 0.000 1.349 157 G CA -0.465 44.600 45.100 -0.058 0.000 0.792 157 G HN 0.806 nan 8.290 nan 0.000 0.481 158 N N -1.537 116.110 118.700 -1.755 0.000 2.735 158 N HA -0.192 4.548 4.740 0.000 0.000 0.248 158 N C 0.230 175.326 175.510 -0.690 0.000 1.083 158 N CA 0.816 53.135 53.050 -1.219 0.000 0.703 158 N CB -0.948 37.432 38.487 -0.179 0.000 1.005 158 N HN 1.235 nan 8.380 nan 0.000 0.550 159 V N -1.185 118.295 119.914 -0.723 0.000 2.614 159 V HA 0.534 4.654 4.120 0.000 0.000 0.291 159 V C 0.231 176.325 176.094 0.000 0.000 1.049 159 V CA -0.266 61.936 62.300 -0.163 0.000 1.038 159 V CB 1.419 33.310 31.823 0.114 0.000 0.980 159 V HN 0.232 nan 8.190 nan 0.000 0.481 160 N N 5.204 123.842 118.700 -0.103 0.000 2.484 160 N HA 0.523 5.263 4.740 0.000 0.000 0.269 160 N C -1.530 173.837 175.510 -0.238 0.000 1.237 160 N CA -0.593 52.311 53.050 -0.243 0.000 0.838 160 N CB 2.361 40.518 38.487 -0.551 0.000 1.593 160 N HN 0.831 nan 8.380 nan 0.000 0.485 161 M N 1.355 120.737 119.600 -0.363 0.000 2.277 161 M HA 0.419 4.899 4.480 0.000 0.000 0.282 161 M C -1.896 174.365 176.300 -0.066 0.000 1.074 161 M CA -0.526 54.757 55.300 -0.029 0.000 0.954 161 M CB 2.258 34.914 32.600 0.093 0.000 1.672 161 M HN 0.505 nan 8.290 nan 0.000 0.471 162 W N 2.601 123.872 121.300 -0.047 0.000 2.639 162 W HA 0.294 4.954 4.660 0.000 0.000 0.347 162 W C 0.169 176.709 176.519 0.035 0.000 1.067 162 W CA -0.584 56.709 57.345 -0.088 0.000 1.218 162 W CB 1.484 30.625 29.460 -0.532 0.000 1.393 162 W HN 0.675 nan 8.180 nan 0.000 0.557 163 D N 0.148 120.807 120.400 0.431 0.000 2.370 163 D HA 0.078 4.718 4.640 0.000 0.000 0.230 163 D C -0.333 176.257 176.300 0.484 0.000 1.143 163 D CA 0.049 54.307 54.000 0.430 0.000 0.834 163 D CB -0.642 40.381 40.800 0.373 0.000 0.944 163 D HN 0.145 nan 8.370 nan 0.000 0.504 164 F N -2.460 117.636 119.950 0.243 0.000 2.662 164 F HA 0.604 5.131 4.527 0.000 0.000 0.312 164 F C -1.063 174.752 175.800 0.024 0.000 1.113 164 F CA -1.874 56.196 58.000 0.116 0.000 0.951 164 F CB 0.910 39.962 39.000 0.088 0.000 1.344 164 F HN -0.307 nan 8.300 nan 0.000 0.462 165 V N 3.704 123.654 119.914 0.060 0.000 2.415 165 V HA 0.151 4.271 4.120 0.000 0.000 0.267 165 V C 0.161 176.146 176.094 -0.182 0.000 1.042 165 V CA -0.303 61.917 62.300 -0.133 0.000 1.000 165 V CB 0.353 32.129 31.823 -0.079 0.000 1.015 165 V HN 0.571 nan 8.190 nan 0.000 0.478 166 L N 5.345 126.286 121.223 -0.471 0.000 2.485 166 L HA 0.180 4.520 4.340 0.000 0.000 0.275 166 L C 0.934 177.615 176.870 -0.315 0.000 1.207 166 L CA 0.894 55.428 54.840 -0.511 0.000 0.855 166 L CB 1.187 42.740 42.059 -0.843 0.000 1.114 166 L HN 0.916 nan 8.230 nan 0.000 0.485 167 S N 4.334 119.904 115.700 -0.217 0.000 2.617 167 S HA 0.420 4.890 4.470 0.000 0.000 0.269 167 S C -1.806 172.636 174.600 -0.263 0.000 1.292 167 S CA -1.001 57.110 58.200 -0.149 0.000 1.010 167 S CB 1.067 64.226 63.200 -0.069 0.000 0.944 167 S HN 0.523 nan 8.310 nan 0.000 0.536 168 P HA -0.126 nan 4.420 nan 0.000 0.214 168 P C 1.013 178.138 177.300 -0.292 0.000 1.163 168 P CA 1.357 64.274 63.100 -0.305 0.000 0.889 168 P CB -0.078 31.692 31.700 0.117 0.000 0.790 169 D N -0.412 119.907 120.400 -0.136 0.000 2.133 169 D HA -0.204 4.436 4.640 0.000 0.000 0.192 169 D C 1.849 178.065 176.300 -0.140 0.000 1.001 169 D CA 1.256 55.197 54.000 -0.099 0.000 0.844 169 D CB -0.363 40.407 40.800 -0.050 0.000 0.944 169 D HN 0.383 nan 8.370 nan 0.000 0.447 170 E N 0.409 120.503 120.200 -0.177 0.000 2.031 170 E HA -0.141 4.209 4.350 0.000 0.000 0.193 170 E C 2.552 178.983 176.600 -0.282 0.000 0.994 170 E CA 0.585 56.872 56.400 -0.188 0.000 0.800 170 E CB -0.171 29.395 29.700 -0.225 0.000 0.752 170 E HN 0.367 nan 8.360 nan 0.000 0.447 171 I N 1.869 122.153 120.570 -0.476 0.000 2.208 171 I HA -0.303 3.867 4.170 0.000 0.000 0.245 171 I C 2.613 178.501 176.117 -0.382 0.000 1.097 171 I CA 1.073 62.006 61.300 -0.612 0.000 1.363 171 I CB -0.626 36.672 38.000 -1.170 0.000 1.051 171 I HN 0.216 nan 8.210 nan 0.000 0.413 172 N N 0.543 119.058 118.700 -0.308 0.000 2.069 172 N HA -0.198 4.542 4.740 0.000 0.000 0.191 172 N C 1.777 177.274 175.510 -0.022 0.000 1.031 172 N CA 2.180 55.170 53.050 -0.101 0.000 0.852 172 N CB 0.049 38.503 38.487 -0.055 0.000 1.018 172 N HN 0.268 nan 8.380 nan 0.000 0.423 173 T N 1.409 115.937 114.554 -0.043 0.000 2.652 173 T HA -0.137 4.213 4.350 0.000 0.000 0.267 173 T C 1.989 176.726 174.700 0.061 0.000 1.039 173 T CA 1.241 63.345 62.100 0.007 0.000 1.153 173 T CB -0.256 68.625 68.868 0.021 0.000 0.863 173 T HN 0.168 nan 8.240 nan 0.000 0.428 174 I N 0.213 120.834 120.570 0.086 0.000 2.151 174 I HA -0.208 3.962 4.170 0.000 0.000 0.243 174 I C 2.098 178.261 176.117 0.077 0.000 1.080 174 I CA 1.412 62.835 61.300 0.205 0.000 1.339 174 I CB -0.513 37.497 38.000 0.017 0.000 1.039 174 I HN 0.270 nan 8.210 nan 0.000 0.409 175 Y N 0.637 120.813 120.300 -0.206 0.000 2.128 175 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 175 Y C 2.125 177.919 175.900 -0.177 0.000 1.154 175 Y CA 1.445 59.328 58.100 -0.362 0.000 1.149 175 Y CB -0.487 37.800 38.460 -0.288 0.000 0.976 175 Y HN 0.019 nan 8.280 nan 0.000 0.505 176 L N 0.824 121.908 121.223 -0.232 0.000 2.642 176 L HA 0.073 4.413 4.340 0.000 0.000 0.236 176 L C 1.730 178.505 176.870 -0.158 0.000 1.169 176 L CA 1.464 56.137 54.840 -0.278 0.000 0.851 176 L CB -1.689 40.290 42.059 -0.133 0.000 0.968 176 L HN 0.574 nan 8.230 nan 0.000 0.453 177 G N -1.001 107.762 108.800 -0.062 0.000 2.204 177 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 177 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 177 G C 0.653 175.553 174.900 -0.000 0.000 1.062 177 G CA 0.049 45.161 45.100 0.019 0.000 0.798 177 G HN 0.691 nan 8.290 nan 0.000 0.496 178 G N -0.464 108.353 108.800 0.029 0.000 2.502 178 G HA2 0.741 4.701 3.960 0.000 0.000 0.305 178 G HA3 0.741 4.701 3.960 0.000 0.000 0.305 178 G C -2.174 172.674 174.900 -0.088 0.000 1.190 178 G CA -1.186 43.906 45.100 -0.014 0.000 0.933 178 G HN 0.190 nan 8.290 nan 0.000 0.503 179 P HA 0.296 nan 4.420 nan 0.000 0.271 179 P C -0.944 176.312 177.300 -0.072 0.000 1.233 179 P CA -0.058 62.896 63.100 -0.243 0.000 0.764 179 P CB 0.340 31.969 31.700 -0.119 0.000 0.825 180 F N -0.710 119.336 119.950 0.161 0.000 2.579 180 F HA 0.715 5.242 4.527 0.000 0.000 0.324 180 F C 0.181 176.127 175.800 0.244 0.000 1.058 180 F CA -1.572 56.589 58.000 0.267 0.000 0.944 180 F CB 1.128 40.387 39.000 0.431 0.000 1.245 180 F HN 0.038 nan 8.300 nan 0.000 0.477 181 S N 2.550 118.597 115.700 0.578 0.000 2.269 181 S HA 0.505 4.975 4.470 0.000 0.000 0.194 181 S C -2.609 172.129 174.600 0.230 0.000 1.547 181 S CA -1.270 57.139 58.200 0.348 0.000 1.186 181 S CB -0.146 63.217 63.200 0.272 0.000 1.069 181 S HN 0.384 nan 8.310 nan 0.000 0.473 182 P HA 0.245 nan 4.420 nan 0.000 0.270 182 P C 0.078 177.219 177.300 -0.265 0.000 1.223 182 P CA -0.146 62.453 63.100 -0.834 0.000 0.785 182 P CB 0.423 31.595 31.700 -0.879 0.000 0.923 183 N N -0.053 118.532 118.700 -0.191 0.000 2.184 183 N HA 0.075 4.815 4.740 0.000 0.000 0.234 183 N C -0.057 175.489 175.510 0.060 0.000 1.282 183 N CA -0.094 52.979 53.050 0.039 0.000 0.877 183 N CB -0.141 38.461 38.487 0.192 0.000 1.184 183 N HN 0.153 nan 8.380 nan 0.000 0.510 184 V N -0.773 119.142 119.914 0.003 0.000 3.177 184 V HA 0.389 4.509 4.120 0.000 0.000 0.219 184 V C -0.756 175.379 176.094 0.069 0.000 1.344 184 V CA 0.179 62.525 62.300 0.077 0.000 1.324 184 V CB 0.469 32.372 31.823 0.134 0.000 1.165 184 V HN 0.089 nan 8.190 nan 0.000 0.510 185 L N 2.517 123.744 121.223 0.007 0.000 2.415 185 L HA 0.603 4.943 4.340 0.000 0.000 0.268 185 L C -0.884 175.982 176.870 -0.007 0.000 0.984 185 L CA -0.106 54.773 54.840 0.066 0.000 0.853 185 L CB 1.183 43.331 42.059 0.148 0.000 1.215 185 L HN 0.213 nan 8.230 nan 0.000 0.419 186 N N 2.488 121.226 118.700 0.063 0.000 2.446 186 N HA 0.103 4.843 4.740 0.000 0.000 0.265 186 N C 0.583 176.231 175.510 0.230 0.000 0.975 186 N CA -0.425 52.682 53.050 0.096 0.000 0.928 186 N CB 1.071 39.598 38.487 0.067 0.000 1.160 186 N HN 0.670 nan 8.380 nan 0.000 0.495 187 W N 4.163 125.516 121.300 0.088 0.000 2.374 187 W HA -0.076 4.584 4.660 0.000 0.000 0.288 187 W C 0.984 177.574 176.519 0.117 0.000 1.218 187 W CA 0.665 58.085 57.345 0.125 0.000 1.245 187 W CB 0.368 29.928 29.460 0.167 0.000 1.126 187 W HN 0.578 nan 8.180 nan 0.000 0.545 188 R N -0.223 120.416 120.500 0.231 0.000 2.280 188 R HA -0.001 4.339 4.340 0.000 0.000 0.207 188 R C 0.691 177.006 176.300 0.024 0.000 1.043 188 R CA 0.936 57.094 56.100 0.097 0.000 1.006 188 R CB -0.045 30.326 30.300 0.119 0.000 0.885 188 R HN -0.022 nan 8.270 nan 0.000 0.467 189 A N 0.801 123.642 122.820 0.035 0.000 3.234 189 A HA 0.203 4.523 4.320 0.000 0.000 0.247 189 A C -0.782 176.825 177.584 0.039 0.000 0.938 189 A CA -0.594 51.459 52.037 0.026 0.000 1.039 189 A CB 0.244 19.269 19.000 0.040 0.000 1.197 189 A HN 0.071 nan 8.150 nan 0.000 0.498 190 L N 0.411 121.640 121.223 0.011 0.000 2.397 190 L HA 0.384 4.724 4.340 0.000 0.000 0.271 190 L C 0.361 177.325 176.870 0.157 0.000 1.148 190 L CA 0.690 55.578 54.840 0.080 0.000 0.825 190 L CB 0.706 42.748 42.059 -0.028 0.000 1.117 190 L HN 0.312 nan 8.230 nan 0.000 0.456 191 K N 4.413 124.922 120.400 0.181 0.000 2.521 191 K HA 0.318 4.638 4.320 0.000 0.000 0.248 191 K C -1.527 175.189 176.600 0.194 0.000 0.978 191 K CA -0.542 55.816 56.287 0.119 0.000 0.947 191 K CB 0.789 33.328 32.500 0.065 0.000 1.165 191 K HN 0.582 nan 8.250 nan 0.000 0.445 192 Y N -0.319 120.011 120.300 0.050 0.000 2.773 192 Y HA 0.637 5.187 4.550 0.000 0.000 0.323 192 Y C -0.960 174.951 175.900 0.020 0.000 1.183 192 Y CA -1.398 56.735 58.100 0.055 0.000 1.144 192 Y CB 1.202 39.723 38.460 0.101 0.000 1.340 192 Y HN 0.337 nan 8.280 nan 0.000 0.531 193 E N 1.258 121.537 120.200 0.131 0.000 2.378 193 E HA 0.485 4.835 4.350 0.000 0.000 0.282 193 E C -1.858 174.762 176.600 0.034 0.000 0.910 193 E CA -0.559 55.837 56.400 -0.008 0.000 0.816 193 E CB 1.818 31.513 29.700 -0.009 0.000 1.359 193 E HN 0.670 nan 8.360 nan 0.000 0.397 194 V N 2.845 122.778 119.914 0.031 0.000 3.264 194 V HA 0.395 4.515 4.120 0.000 0.000 0.304 194 V C -0.033 175.915 176.094 -0.245 0.000 1.086 194 V CA -0.234 62.009 62.300 -0.095 0.000 1.090 194 V CB 1.375 33.187 31.823 -0.019 0.000 1.112 194 V HN 0.769 nan 8.190 nan 0.000 0.472 195 Q N 0.186 119.753 119.800 -0.388 0.000 2.548 195 Q HA 0.513 4.853 4.340 0.000 0.000 0.232 195 Q C -0.506 175.266 176.000 -0.379 0.000 0.838 195 Q CA 0.756 56.296 55.803 -0.438 0.000 1.032 195 Q CB 1.105 29.420 28.738 -0.705 0.000 1.548 195 Q HN 1.526 nan 8.270 nan 0.000 0.479 196 G N 2.464 111.128 108.800 -0.227 0.000 2.428 196 G HA2 -0.156 3.804 3.960 0.000 0.000 0.202 196 G HA3 -0.156 3.804 3.960 0.000 0.000 0.202 196 G C -1.143 173.635 174.900 -0.203 0.000 1.247 196 G CA -0.407 44.602 45.100 -0.153 0.000 1.020 196 G HN 0.531 nan 8.290 nan 0.000 0.529 197 E N -0.038 120.068 120.200 -0.156 0.000 1.856 197 E HA 0.485 4.835 4.350 0.000 0.000 0.263 197 E C -0.084 176.280 176.600 -0.394 0.000 1.137 197 E CA 0.235 56.471 56.400 -0.275 0.000 1.007 197 E CB 0.631 30.303 29.700 -0.046 0.000 1.117 197 E HN 1.601 nan 8.360 nan 0.000 0.438 198 V N 3.715 123.208 119.914 -0.701 0.000 2.668 198 V HA 0.643 4.763 4.120 0.000 0.000 0.304 198 V C -1.501 174.154 176.094 -0.731 0.000 1.071 198 V CA -0.626 61.297 62.300 -0.627 0.000 0.894 198 V CB 0.705 32.250 31.823 -0.464 0.000 1.008 198 V HN 0.344 nan 8.190 nan 0.000 0.425 199 F N 2.191 122.084 119.950 -0.095 0.000 2.613 199 F HA 0.810 5.337 4.527 0.000 0.000 0.342 199 F C 0.603 176.411 175.800 0.013 0.000 1.066 199 F CA -0.944 57.046 58.000 -0.017 0.000 1.002 199 F CB 2.065 41.050 39.000 -0.026 0.000 1.319 199 F HN 0.396 nan 8.300 nan 0.000 0.495 200 T N 2.271 116.959 114.554 0.223 0.000 2.809 200 T HA 0.487 4.837 4.350 0.000 0.000 0.296 200 T C -0.534 174.176 174.700 0.017 0.000 1.015 200 T CA -0.777 61.354 62.100 0.050 0.000 0.954 200 T CB 0.658 69.532 68.868 0.011 0.000 0.950 200 T HN 0.208 nan 8.240 nan 0.000 0.450 201 K N 2.842 123.222 120.400 -0.033 0.000 2.444 201 K HA 0.589 4.909 4.320 0.000 0.000 0.252 201 K C -2.962 173.574 176.600 -0.108 0.000 0.993 201 K CA -2.779 53.471 56.287 -0.060 0.000 0.847 201 K CB 1.265 33.730 32.500 -0.057 0.000 1.340 201 K HN 0.164 nan 8.250 nan 0.000 0.446 202 P HA 0.010 nan 4.420 nan 0.000 0.268 202 P C -0.509 176.641 177.300 -0.250 0.000 1.204 202 P CA -0.095 62.913 63.100 -0.153 0.000 0.768 202 P CB 0.261 31.885 31.700 -0.126 0.000 0.842 203 Q N 2.319 121.899 119.800 -0.367 0.000 2.364 203 Q HA 0.094 4.434 4.340 0.000 0.000 0.267 203 Q C -0.041 175.544 176.000 -0.693 0.000 0.999 203 Q CA -0.077 55.276 55.803 -0.750 0.000 0.886 203 Q CB 0.346 28.459 28.738 -1.041 0.000 1.243 203 Q HN 0.331 nan 8.270 nan 0.000 0.415 204 L N 0.916 121.685 121.223 -0.757 0.000 2.162 204 L HA 0.080 4.420 4.340 0.000 0.000 0.205 204 L C 0.679 177.373 176.870 -0.294 0.000 1.086 204 L CA 0.296 54.921 54.840 -0.358 0.000 0.778 204 L CB -0.331 41.674 42.059 -0.091 0.000 0.928 204 L HN 0.743 nan 8.230 nan 0.000 0.446 205 W N 1.104 122.309 121.300 -0.157 0.000 2.202 205 W HA 0.484 5.144 4.660 0.000 0.000 0.332 205 W C -2.083 174.307 176.519 -0.215 0.000 1.263 205 W CA -2.580 54.627 57.345 -0.231 0.000 1.223 205 W CB -1.231 28.009 29.460 -0.367 0.000 1.128 205 W HN -0.261 nan 8.180 nan 0.000 0.573 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 206 P CB 0.000 31.689 31.700 -0.019 0.000 0.726