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 2glv_1_G DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VAFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.864 176.000 -0.226 0.000 1.003 9 Q CA 0.000 55.615 55.803 -0.313 0.000 1.022 9 Q CB 0.000 28.301 28.738 -0.729 0.000 1.108 10 S N -0.978 114.575 115.700 -0.244 0.000 2.539 10 S HA 0.141 4.612 4.470 0.000 0.000 0.226 10 S C -0.301 174.234 174.600 -0.108 0.000 1.054 10 S CA 0.281 58.449 58.200 -0.052 0.000 0.910 10 S CB 0.524 63.712 63.200 -0.020 0.000 0.818 10 S HN 0.367 nan 8.310 nan 0.000 0.490 11 Q N 0.667 120.248 119.800 -0.365 0.000 2.316 11 Q HA 0.484 4.824 4.340 0.000 0.000 0.264 11 Q C -1.836 173.714 176.000 -0.751 0.000 0.987 11 Q CA -0.225 55.342 55.803 -0.393 0.000 0.852 11 Q CB 1.545 30.095 28.738 -0.312 0.000 1.287 11 Q HN 0.381 nan 8.270 nan 0.000 0.448 12 F N 1.589 121.230 119.950 -0.515 0.000 2.563 12 F HA 0.537 5.064 4.527 -0.000 0.000 0.316 12 F C -0.340 175.165 175.800 -0.492 0.000 1.076 12 F CA -0.662 57.025 58.000 -0.522 0.000 0.921 12 F CB 1.219 40.042 39.000 -0.295 0.000 1.209 12 F HN 0.384 nan 8.300 nan 0.000 0.462 13 F N 1.255 121.507 119.950 0.504 0.000 2.572 13 F HA 0.401 4.928 4.527 0.000 0.000 0.342 13 F C 1.317 177.276 175.800 0.265 0.000 1.064 13 F CA -0.781 57.402 58.000 0.305 0.000 1.008 13 F CB 0.445 39.578 39.000 0.222 0.000 1.303 13 F HN 0.351 nan 8.300 nan 0.000 0.492 14 I N 1.220 121.958 120.570 0.281 0.000 2.229 14 I HA -0.293 3.877 4.170 0.000 0.000 0.250 14 I C 2.063 178.273 176.117 0.155 0.000 1.096 14 I CA 1.774 63.164 61.300 0.150 0.000 1.358 14 I CB -0.563 37.492 38.000 0.092 0.000 1.047 14 I HN 0.698 nan 8.210 nan 0.000 0.422 15 E N -0.881 119.397 120.200 0.131 0.000 2.118 15 E HA -0.262 4.088 4.350 0.000 0.000 0.195 15 E C 2.056 178.702 176.600 0.075 0.000 0.992 15 E CA 1.743 58.158 56.400 0.025 0.000 0.804 15 E CB -0.137 29.505 29.700 -0.098 0.000 0.741 15 E HN 0.703 nan 8.360 nan 0.000 0.458 16 H N -0.488 118.785 119.070 0.339 0.000 2.363 16 H HA -0.010 4.546 4.556 0.000 0.000 0.301 16 H C 1.963 177.541 175.328 0.417 0.000 1.074 16 H CA 1.309 57.679 56.048 0.536 0.000 1.354 16 H CB -0.030 30.178 29.762 0.744 0.000 1.397 16 H HN 0.136 nan 8.280 nan 0.000 0.516 17 I N 0.406 121.236 120.570 0.434 0.000 2.286 17 I HA -0.250 3.920 4.170 0.000 0.000 0.248 17 I C 1.757 177.969 176.117 0.158 0.000 1.115 17 I CA 1.119 62.597 61.300 0.297 0.000 1.392 17 I CB -0.221 37.838 38.000 0.098 0.000 1.065 17 I HN 0.225 nan 8.210 nan 0.000 0.418 18 L N -0.074 121.219 121.223 0.116 0.000 2.201 18 L HA -0.199 4.141 4.340 0.000 0.000 0.212 18 L C 2.540 179.403 176.870 -0.012 0.000 1.105 18 L CA 1.211 56.078 54.840 0.044 0.000 0.775 18 L CB -0.403 41.680 42.059 0.039 0.000 0.913 18 L HN 0.329 nan 8.230 nan 0.000 0.440 19 Q N -0.797 119.007 119.800 0.006 0.000 2.302 19 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 19 Q C 2.055 177.885 176.000 -0.283 0.000 0.936 19 Q CA 0.773 56.513 55.803 -0.106 0.000 0.886 19 Q CB 0.419 29.134 28.738 -0.040 0.000 0.986 19 Q HN 0.442 nan 8.270 nan 0.000 0.487 20 I N 0.380 120.792 120.570 -0.263 0.000 2.429 20 I HA 0.007 4.177 4.170 0.000 0.000 0.247 20 I C 1.289 177.003 176.117 -0.672 0.000 1.099 20 I CA 0.710 61.696 61.300 -0.523 0.000 1.422 20 I CB -0.577 37.073 38.000 -0.583 0.000 1.112 20 I HN 0.085 nan 8.210 nan 0.000 0.430 21 L N 2.763 123.788 121.223 -0.330 0.000 2.375 21 L HA 0.172 4.512 4.340 0.000 0.000 0.271 21 L C -1.186 175.547 176.870 -0.229 0.000 1.107 21 L CA -1.132 53.542 54.840 -0.276 0.000 0.806 21 L CB 0.886 42.985 42.059 0.067 0.000 1.146 21 L HN -0.021 nan 8.230 nan 0.000 0.447 22 P HA -0.011 nan 4.420 nan 0.000 0.245 22 P C -0.007 177.193 177.300 -0.167 0.000 1.206 22 P CA 0.300 63.272 63.100 -0.212 0.000 0.781 22 P CB 0.165 31.731 31.700 -0.223 0.000 0.994 23 H N 0.764 119.792 119.070 -0.071 0.000 2.815 23 H HA 0.315 4.871 4.556 -0.000 0.000 0.350 23 H C 1.002 176.319 175.328 -0.019 0.000 1.080 23 H CA 0.718 56.746 56.048 -0.034 0.000 1.433 23 H CB 0.451 30.199 29.762 -0.024 0.000 1.432 23 H HN -0.096 nan 8.280 nan 0.000 0.592 24 R N 1.128 121.689 120.500 0.103 0.000 2.817 24 R HA 0.147 4.487 4.340 0.000 0.000 0.268 24 R C -1.095 175.278 176.300 0.121 0.000 1.027 24 R CA -1.224 54.934 56.100 0.096 0.000 0.928 24 R CB 1.119 31.454 30.300 0.059 0.000 1.228 24 R HN 0.619 nan 8.270 nan 0.000 0.469 25 Y N 3.929 124.240 120.300 0.018 0.000 2.712 25 Y HA 0.062 4.612 4.550 0.000 0.000 0.333 25 Y C -1.084 174.818 175.900 0.004 0.000 1.225 25 Y CA -0.546 57.562 58.100 0.013 0.000 1.499 25 Y CB 0.575 39.039 38.460 0.007 0.000 1.288 25 Y HN 0.315 nan 8.280 nan 0.000 0.575 26 P HA 0.143 nan 4.420 nan 0.000 0.241 26 P C -0.424 176.683 177.300 -0.321 0.000 1.783 26 P CA 0.170 62.768 63.100 -0.837 0.000 1.052 26 P CB 0.309 31.387 31.700 -1.037 0.000 1.594 27 M N -0.396 119.134 119.600 -0.116 0.000 2.347 27 M HA 0.185 4.665 4.480 0.000 0.000 0.324 27 M C 0.050 176.386 176.300 0.060 0.000 1.028 27 M CA -0.575 54.718 55.300 -0.010 0.000 0.988 27 M CB 0.392 33.025 32.600 0.054 0.000 1.528 27 M HN 0.000 nan 8.290 nan 0.000 0.550 28 L N 2.329 123.585 121.223 0.055 0.000 2.302 28 L HA 0.327 4.667 4.340 0.000 0.000 0.285 28 L C 0.009 176.890 176.870 0.018 0.000 1.090 28 L CA 0.415 55.285 54.840 0.050 0.000 0.866 28 L CB -0.149 41.963 42.059 0.089 0.000 1.244 28 L HN 0.222 nan 8.230 nan 0.000 0.435 29 L N 5.714 126.925 121.223 -0.020 0.000 2.912 29 L HA 0.366 4.706 4.340 0.000 0.000 0.240 29 L C -0.572 176.340 176.870 0.070 0.000 1.262 29 L CA -0.260 54.611 54.840 0.051 0.000 1.058 29 L CB 0.018 42.145 42.059 0.115 0.000 1.383 29 L HN 0.311 nan 8.230 nan 0.000 0.512 30 V N -1.182 118.735 119.914 0.006 0.000 2.623 30 V HA 0.267 4.387 4.120 0.000 0.000 0.304 30 V C -0.219 175.825 176.094 -0.084 0.000 1.054 30 V CA -0.540 61.763 62.300 0.005 0.000 0.882 30 V CB 2.425 34.205 31.823 -0.072 0.000 1.002 30 V HN 0.089 nan 8.190 nan 0.000 0.424 31 D N 2.385 122.675 120.400 -0.184 0.000 2.394 31 D HA 0.164 4.804 4.640 0.000 0.000 0.226 31 D C 0.788 176.909 176.300 -0.298 0.000 0.990 31 D CA 0.520 54.385 54.000 -0.224 0.000 0.902 31 D CB 1.011 41.656 40.800 -0.259 0.000 1.038 31 D HN 0.424 nan 8.370 nan 0.000 0.499 32 R N 0.291 120.481 120.500 -0.517 0.000 2.668 32 R HA 0.364 4.704 4.340 0.000 0.000 0.272 32 R C -1.659 174.415 176.300 -0.377 0.000 1.019 32 R CA -0.573 55.250 56.100 -0.461 0.000 0.894 32 R CB 1.884 31.868 30.300 -0.527 0.000 1.228 32 R HN -0.221 nan 8.270 nan 0.000 0.460 33 I N 3.998 124.374 120.570 -0.323 0.000 2.330 33 I HA 0.131 4.301 4.170 0.000 0.000 0.286 33 I C 1.522 177.560 176.117 -0.133 0.000 1.025 33 I CA -0.237 60.922 61.300 -0.235 0.000 1.197 33 I CB 0.947 38.761 38.000 -0.309 0.000 1.358 33 I HN 0.865 nan 8.210 nan 0.000 0.467 34 T N 2.276 116.808 114.554 -0.036 0.000 2.978 34 T HA 0.162 4.512 4.350 0.000 0.000 0.262 34 T C 0.528 175.230 174.700 0.004 0.000 1.063 34 T CA 0.492 62.585 62.100 -0.012 0.000 1.140 34 T CB 0.219 69.111 68.868 0.040 0.000 0.886 34 T HN 0.563 nan 8.240 nan 0.000 0.470 35 E N 0.108 120.329 120.200 0.035 0.000 2.278 35 E HA 0.640 4.990 4.350 0.000 0.000 0.272 35 E C -2.042 174.618 176.600 0.099 0.000 0.890 35 E CA -0.763 55.676 56.400 0.065 0.000 0.770 35 E CB 2.511 32.254 29.700 0.071 0.000 1.212 35 E HN 0.120 nan 8.360 nan 0.000 0.415 36 L N 2.006 123.311 121.223 0.137 0.000 2.386 36 L HA 0.406 4.746 4.340 0.000 0.000 0.271 36 L C -1.430 175.524 176.870 0.140 0.000 0.993 36 L CA -0.098 54.845 54.840 0.173 0.000 0.819 36 L CB 1.838 44.079 42.059 0.302 0.000 1.294 36 L HN 0.522 nan 8.230 nan 0.000 0.414 37 Q N 4.013 123.884 119.800 0.119 0.000 2.589 37 Q HA 0.555 4.895 4.340 0.000 0.000 0.245 37 Q C -0.586 175.467 176.000 0.087 0.000 0.931 37 Q CA -0.725 55.135 55.803 0.094 0.000 0.730 37 Q CB 1.861 30.644 28.738 0.076 0.000 1.315 37 Q HN 0.866 nan 8.270 nan 0.000 0.469 38 A N 2.708 125.580 122.820 0.087 0.000 2.592 38 A HA -0.153 4.167 4.320 0.000 0.000 0.250 38 A C 0.581 178.195 177.584 0.049 0.000 1.017 38 A CA 1.422 53.503 52.037 0.074 0.000 0.794 38 A CB -0.451 18.591 19.000 0.069 0.000 0.917 38 A HN 1.132 nan 8.150 nan 0.000 0.515 39 N N 0.424 119.162 118.700 0.062 0.000 2.900 39 N HA -0.280 4.460 4.740 0.000 0.000 0.240 39 N C 1.070 176.483 175.510 -0.162 0.000 0.953 39 N CA 1.711 54.708 53.050 -0.087 0.000 0.950 39 N CB -0.606 37.737 38.487 -0.239 0.000 1.102 39 N HN 0.881 nan 8.380 nan 0.000 0.593 40 Q N 0.054 119.855 119.800 0.002 0.000 2.514 40 Q HA 0.139 4.479 4.340 0.000 0.000 0.191 40 Q C 0.152 176.195 176.000 0.071 0.000 0.968 40 Q CA 0.728 56.547 55.803 0.026 0.000 0.852 40 Q CB 0.362 29.119 28.738 0.032 0.000 1.051 40 Q HN 0.301 nan 8.270 nan 0.000 0.604 41 K N -0.462 119.989 120.400 0.084 0.000 2.509 41 K HA 0.675 4.995 4.320 0.000 0.000 0.266 41 K C -1.448 175.216 176.600 0.106 0.000 0.987 41 K CA -0.703 55.643 56.287 0.100 0.000 0.868 41 K CB 2.006 34.561 32.500 0.092 0.000 1.421 41 K HN 0.206 nan 8.250 nan 0.000 0.444 42 I N 1.203 121.839 120.570 0.110 0.000 2.692 42 I HA 0.490 4.660 4.170 0.000 0.000 0.293 42 I C -1.725 174.445 176.117 0.088 0.000 1.200 42 I CA -1.104 60.254 61.300 0.097 0.000 1.036 42 I CB 2.183 40.236 38.000 0.088 0.000 1.258 42 I HN 0.500 nan 8.210 nan 0.000 0.421 43 V N 7.056 127.009 119.914 0.066 0.000 2.444 43 V HA 0.930 5.050 4.120 0.000 0.000 0.294 43 V C -0.052 176.035 176.094 -0.012 0.000 1.022 43 V CA -0.131 62.176 62.300 0.012 0.000 0.850 43 V CB 1.172 33.041 31.823 0.076 0.000 0.992 43 V HN 0.877 nan 8.190 nan 0.000 0.426 44 A N 4.660 127.470 122.820 -0.017 0.000 2.567 44 A HA 1.074 5.394 4.320 0.000 0.000 0.289 44 A C -1.565 176.092 177.584 0.121 0.000 1.177 44 A CA -0.564 51.499 52.037 0.043 0.000 0.694 44 A CB 2.184 21.176 19.000 -0.014 0.000 1.292 44 A HN 1.495 nan 8.150 nan 0.000 0.425 45 Y N -1.502 118.738 120.300 -0.101 0.000 2.689 45 Y HA 0.797 5.347 4.550 -0.000 0.000 0.333 45 Y C -1.110 174.698 175.900 -0.154 0.000 1.208 45 Y CA -0.993 56.945 58.100 -0.270 0.000 1.055 45 Y CB 1.243 39.544 38.460 -0.266 0.000 1.304 45 Y HN 0.767 nan 8.280 nan 0.000 0.455 46 K N 2.288 122.594 120.400 -0.156 0.000 2.482 46 K HA 0.429 4.749 4.320 0.000 0.000 0.251 46 K C -1.655 174.909 176.600 -0.059 0.000 0.936 46 K CA -0.757 55.452 56.287 -0.129 0.000 0.791 46 K CB 1.506 33.992 32.500 -0.023 0.000 1.213 46 K HN 0.876 nan 8.250 nan 0.000 0.428 47 N N 2.748 121.439 118.700 -0.016 0.000 2.529 47 N HA 0.296 5.036 4.740 0.000 0.000 0.278 47 N C -0.733 174.750 175.510 -0.044 0.000 1.146 47 N CA -0.198 52.866 53.050 0.024 0.000 0.980 47 N CB 0.675 39.208 38.487 0.077 0.000 1.124 47 N HN 0.416 nan 8.380 nan 0.000 0.458 48 I N 0.517 121.058 120.570 -0.048 0.000 2.378 48 I HA 0.275 4.445 4.170 0.000 0.000 0.291 48 I C 0.587 176.761 176.117 0.094 0.000 0.992 48 I CA -0.217 61.077 61.300 -0.009 0.000 1.154 48 I CB 1.716 39.663 38.000 -0.088 0.000 1.315 48 I HN 0.288 nan 8.210 nan 0.000 0.448 49 T N 4.697 119.367 114.554 0.194 0.000 2.906 49 T HA 0.308 4.658 4.350 0.000 0.000 0.295 49 T C 0.683 175.538 174.700 0.259 0.000 1.061 49 T CA -0.377 61.831 62.100 0.180 0.000 1.000 49 T CB 0.571 69.531 68.868 0.153 0.000 1.103 49 T HN 0.366 nan 8.240 nan 0.000 0.486 50 F N 3.592 123.561 119.950 0.031 0.000 2.161 50 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 50 F C 1.857 177.780 175.800 0.206 0.000 1.089 50 F CA 1.528 59.538 58.000 0.018 0.000 1.282 50 F CB -0.074 38.900 39.000 -0.044 0.000 1.010 50 F HN 0.690 nan 8.300 nan 0.000 0.485 51 N N 1.192 120.045 118.700 0.255 0.000 2.780 51 N HA -0.078 4.662 4.740 0.000 0.000 0.250 51 N C -0.863 174.729 175.510 0.137 0.000 1.409 51 N CA 0.083 53.237 53.050 0.173 0.000 0.965 51 N CB -0.399 38.191 38.487 0.171 0.000 1.314 51 N HN 0.485 nan 8.380 nan 0.000 0.526 52 E N -0.344 119.937 120.200 0.135 0.000 2.210 52 E HA 0.021 4.371 4.350 0.000 0.000 0.266 52 E C -0.129 176.451 176.600 -0.033 0.000 0.883 52 E CA -0.653 55.804 56.400 0.094 0.000 0.761 52 E CB 1.730 31.500 29.700 0.117 0.000 1.156 52 E HN 0.101 nan 8.360 nan 0.000 0.412 53 D N 1.979 122.352 120.400 -0.045 0.000 2.133 53 D HA -0.180 4.460 4.640 0.000 0.000 0.195 53 D C 1.815 178.008 176.300 -0.180 0.000 0.997 53 D CA 1.743 55.694 54.000 -0.082 0.000 0.840 53 D CB 0.172 40.945 40.800 -0.046 0.000 0.947 53 D HN 0.354 nan 8.370 nan 0.000 0.452 54 V N -1.353 118.368 119.914 -0.322 0.000 2.380 54 V HA -0.264 3.856 4.120 0.000 0.000 0.251 54 V C 2.252 178.104 176.094 -0.402 0.000 1.063 54 V CA 1.649 63.684 62.300 -0.442 0.000 1.055 54 V CB -1.522 29.885 31.823 -0.693 0.000 0.657 54 V HN 0.146 nan 8.190 nan 0.000 0.455 55 F N 0.998 120.841 119.950 -0.177 0.000 2.546 55 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 55 F C 2.467 178.163 175.800 -0.173 0.000 1.120 55 F CA 1.072 58.952 58.000 -0.200 0.000 1.456 55 F CB -0.583 38.206 39.000 -0.352 0.000 1.088 55 F HN 0.192 nan 8.300 nan 0.000 0.572 56 N N 0.307 118.991 118.700 -0.027 0.000 2.223 56 N HA -0.104 4.636 4.740 0.000 0.000 0.185 56 N C 1.988 177.521 175.510 0.039 0.000 1.016 56 N CA 1.485 54.539 53.050 0.006 0.000 0.863 56 N CB -0.390 38.091 38.487 -0.010 0.000 0.983 56 N HN 0.347 nan 8.380 nan 0.000 0.429 57 G N -2.201 106.604 108.800 0.009 0.000 3.228 57 G HA2 0.009 3.969 3.960 0.000 0.000 0.245 57 G HA3 0.009 3.969 3.960 0.000 0.000 0.245 57 G C -0.174 174.727 174.900 0.002 0.000 1.051 57 G CA -0.147 44.970 45.100 0.028 0.000 0.809 57 G HN 0.323 nan 8.290 nan 0.000 0.531 58 H N -0.241 118.713 119.070 -0.194 0.000 2.429 58 H HA 0.570 5.126 4.556 -0.000 0.000 0.231 58 H C -1.334 173.728 175.328 -0.443 0.000 1.416 58 H CA -0.622 55.057 56.048 -0.615 0.000 1.443 58 H CB -0.117 29.244 29.762 -0.668 0.000 1.591 58 H HN 0.028 nan 8.280 nan 0.000 0.507 59 F N 1.419 121.424 119.950 0.091 0.000 2.593 59 F HA 0.453 4.980 4.527 -0.000 0.000 0.320 59 F C -2.164 173.679 175.800 0.072 0.000 1.060 59 F CA -3.007 54.990 58.000 -0.006 0.000 0.940 59 F CB 1.152 40.087 39.000 -0.108 0.000 1.268 59 F HN 0.266 nan 8.300 nan 0.000 0.475 60 P HA 0.002 nan 4.420 nan 0.000 0.261 60 P C -0.049 177.357 177.300 0.176 0.000 1.173 60 P CA 0.915 64.126 63.100 0.185 0.000 0.760 60 P CB 0.211 31.991 31.700 0.134 0.000 0.783 61 N N 0.423 119.231 118.700 0.181 0.000 2.900 61 N HA -0.220 4.520 4.740 0.000 0.000 0.240 61 N C 0.032 175.624 175.510 0.136 0.000 0.953 61 N CA 1.385 54.519 53.050 0.139 0.000 0.950 61 N CB -0.906 37.633 38.487 0.088 0.000 1.102 61 N HN 0.539 nan 8.380 nan 0.000 0.593 62 K N 0.550 121.063 120.400 0.189 0.000 2.896 62 K HA 0.199 4.519 4.320 0.000 0.000 0.228 62 K C -2.874 173.870 176.600 0.241 0.000 1.151 62 K CA -1.071 55.327 56.287 0.185 0.000 1.035 62 K CB 1.640 34.243 32.500 0.172 0.000 1.263 62 K HN -0.168 nan 8.250 nan 0.000 0.574 63 P HA 0.149 nan 4.420 nan 0.000 0.271 63 P C -0.641 176.751 177.300 0.154 0.000 1.226 63 P CA 0.061 63.223 63.100 0.103 0.000 0.765 63 P CB 0.802 32.342 31.700 -0.268 0.000 0.835 64 I N 3.809 124.647 120.570 0.448 0.000 2.571 64 I HA 0.197 4.367 4.170 0.000 0.000 0.286 64 I C -0.069 176.401 176.117 0.588 0.000 1.134 64 I CA -1.007 60.570 61.300 0.462 0.000 1.052 64 I CB 1.647 39.863 38.000 0.361 0.000 1.237 64 I HN 0.163 nan 8.210 nan 0.000 0.435 65 F N 8.747 128.933 119.950 0.395 0.000 2.571 65 F HA 0.232 4.759 4.527 -0.000 0.000 0.384 65 F C -1.857 173.835 175.800 -0.179 0.000 1.058 65 F CA -1.588 56.470 58.000 0.096 0.000 1.200 65 F CB 0.386 39.473 39.000 0.145 0.000 1.077 65 F HN 0.226 nan 8.300 nan 0.000 0.558 66 P HA 0.015 nan 4.420 nan 0.000 0.261 66 P C 0.686 177.656 177.300 -0.550 0.000 1.183 66 P CA 0.613 63.144 63.100 -0.949 0.000 0.761 66 P CB 0.684 31.738 31.700 -1.076 0.000 0.785 67 G N 3.042 111.553 108.800 -0.482 0.000 2.469 67 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 67 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 67 G C 1.370 176.165 174.900 -0.175 0.000 1.150 67 G CA 1.149 45.891 45.100 -0.597 0.000 0.763 67 G HN 0.492 nan 8.290 nan 0.000 0.561 68 V N -0.855 118.953 119.914 -0.178 0.000 2.594 68 V HA -0.006 4.114 4.120 0.000 0.000 0.253 68 V C 2.603 178.673 176.094 -0.040 0.000 1.069 68 V CA 1.440 63.724 62.300 -0.027 0.000 1.082 68 V CB -0.500 31.273 31.823 -0.084 0.000 0.680 68 V HN 0.338 nan 8.190 nan 0.000 0.469 69 L N -0.608 120.497 121.223 -0.197 0.000 2.313 69 L HA 0.065 4.405 4.340 0.000 0.000 0.214 69 L C 2.554 179.526 176.870 0.171 0.000 1.119 69 L CA 1.236 55.970 54.840 -0.176 0.000 0.809 69 L CB -0.342 41.321 42.059 -0.661 0.000 0.933 69 L HN 0.306 nan 8.230 nan 0.000 0.449 70 I N -0.908 119.831 120.570 0.282 0.000 2.353 70 I HA -0.207 3.963 4.170 0.000 0.000 0.248 70 I C 2.401 178.724 176.117 0.344 0.000 1.119 70 I CA 0.770 62.364 61.300 0.490 0.000 1.417 70 I CB -0.175 38.111 38.000 0.477 0.000 1.078 70 I HN 0.016 nan 8.210 nan 0.000 0.421 71 V N 0.818 120.897 119.914 0.275 0.000 2.358 71 V HA -0.260 3.860 4.120 0.000 0.000 0.246 71 V C 2.522 178.728 176.094 0.188 0.000 1.047 71 V CA 2.058 64.496 62.300 0.229 0.000 1.035 71 V CB -0.634 31.322 31.823 0.221 0.000 0.658 71 V HN 0.399 nan 8.190 nan 0.000 0.452 72 E N 1.149 121.450 120.200 0.169 0.000 2.110 72 E HA -0.136 4.214 4.350 0.000 0.000 0.193 72 E C 2.181 178.738 176.600 -0.071 0.000 0.988 72 E CA 1.614 58.096 56.400 0.137 0.000 0.804 72 E CB -0.780 28.981 29.700 0.101 0.000 0.745 72 E HN 0.477 nan 8.360 nan 0.000 0.458 73 G N 0.339 109.065 108.800 -0.123 0.000 2.421 73 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 73 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 73 G C 1.607 175.913 174.900 -0.990 0.000 1.171 73 G CA 1.210 45.983 45.100 -0.545 0.000 0.775 73 G HN 0.287 nan 8.290 nan 0.000 0.543 74 M N 0.869 120.051 119.600 -0.696 0.000 2.117 74 M HA 0.039 4.519 4.480 0.000 0.000 0.262 74 M C 3.036 179.188 176.300 -0.247 0.000 1.065 74 M CA 1.316 56.366 55.300 -0.416 0.000 1.114 74 M CB -0.268 32.299 32.600 -0.055 0.000 1.361 74 M HN 0.293 nan 8.290 nan 0.000 0.408 75 A N 0.285 122.999 122.820 -0.177 0.000 1.865 75 A HA -0.243 4.077 4.320 0.000 0.000 0.217 75 A C 2.039 179.470 177.584 -0.254 0.000 1.191 75 A CA 1.818 53.718 52.037 -0.229 0.000 0.623 75 A CB -0.852 17.937 19.000 -0.351 0.000 0.826 75 A HN 0.565 nan 8.150 nan 0.000 0.444 76 Q N -0.243 119.369 119.800 -0.313 0.000 2.181 76 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 76 Q C 2.405 178.296 176.000 -0.182 0.000 0.980 76 Q CA 1.726 57.332 55.803 -0.328 0.000 0.862 76 Q CB -0.185 28.265 28.738 -0.479 0.000 0.905 76 Q HN 0.702 nan 8.270 nan 0.000 0.429 77 S N 0.007 115.575 115.700 -0.219 0.000 2.387 77 S HA -0.077 4.393 4.470 0.000 0.000 0.226 77 S C 1.916 176.505 174.600 -0.019 0.000 1.026 77 S CA 0.965 59.099 58.200 -0.111 0.000 0.972 77 S CB -0.356 62.768 63.200 -0.126 0.000 0.814 77 S HN 0.612 nan 8.310 nan 0.000 0.477 78 G N 1.503 110.270 108.800 -0.055 0.000 2.402 78 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 78 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 78 G C 1.456 176.286 174.900 -0.117 0.000 1.162 78 G CA 0.822 45.902 45.100 -0.033 0.000 0.777 78 G HN 0.549 nan 8.290 nan 0.000 0.539 79 G N 0.444 109.189 108.800 -0.092 0.000 2.440 79 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 79 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 79 G C 1.624 176.568 174.900 0.074 0.000 1.154 79 G CA 0.925 45.989 45.100 -0.061 0.000 0.767 79 G HN 0.380 nan 8.290 nan 0.000 0.552 80 F N 0.543 120.471 119.950 -0.037 0.000 2.134 80 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 80 F C 2.306 178.029 175.800 -0.128 0.000 1.097 80 F CA 1.242 59.217 58.000 -0.041 0.000 1.264 80 F CB -0.105 38.825 39.000 -0.117 0.000 1.001 80 F HN 0.123 nan 8.300 nan 0.000 0.479 81 L N 0.809 122.065 121.223 0.055 0.000 2.046 81 L HA -0.050 4.290 4.340 0.000 0.000 0.208 81 L C 2.421 178.992 176.870 -0.499 0.000 1.077 81 L CA 2.024 56.804 54.840 -0.100 0.000 0.747 81 L CB -1.589 40.455 42.059 -0.026 0.000 0.896 81 L HN 0.180 nan 8.230 nan 0.000 0.432 82 A N -0.780 121.522 122.820 -0.864 0.000 1.865 82 A HA -0.235 4.085 4.320 0.000 0.000 0.217 82 A C 2.163 179.240 177.584 -0.844 0.000 1.191 82 A CA 2.045 53.094 52.037 -1.648 0.000 0.623 82 A CB -1.193 16.765 19.000 -1.736 0.000 0.826 82 A HN 0.426 nan 8.150 nan 0.000 0.444 83 F N 1.140 120.802 119.950 -0.480 0.000 2.069 83 F HA -0.222 4.305 4.527 0.000 0.000 0.298 83 F C 3.041 178.718 175.800 -0.205 0.000 1.113 83 F CA 2.235 60.102 58.000 -0.222 0.000 1.214 83 F CB -0.955 37.860 39.000 -0.309 0.000 0.978 83 F HN 0.391 nan 8.300 nan 0.000 0.474 84 T N -3.645 110.787 114.554 -0.204 0.000 2.867 84 T HA -0.133 4.217 4.350 0.000 0.000 0.268 84 T C 2.101 176.765 174.700 -0.061 0.000 1.057 84 T CA 1.421 63.418 62.100 -0.171 0.000 1.136 84 T CB -0.704 67.982 68.868 -0.304 0.000 0.874 84 T HN 0.131 nan 8.240 nan 0.000 0.466 85 S N 1.325 116.957 115.700 -0.114 0.000 2.368 85 S HA 0.110 4.580 4.470 0.000 0.000 0.224 85 S C 1.908 176.473 174.600 -0.058 0.000 1.029 85 S CA 0.578 58.759 58.200 -0.031 0.000 0.988 85 S CB -0.366 62.867 63.200 0.056 0.000 0.838 85 S HN 0.239 nan 8.310 nan 0.000 0.462 86 L N -0.520 120.597 121.223 -0.176 0.000 2.156 86 L HA 0.066 4.406 4.340 0.000 0.000 0.208 86 L C 1.404 177.907 176.870 -0.612 0.000 1.095 86 L CA 1.497 56.051 54.840 -0.477 0.000 0.770 86 L CB -0.924 40.596 42.059 -0.899 0.000 0.914 86 L HN 0.542 nan 8.230 nan 0.000 0.439 87 W N -1.256 120.031 121.300 -0.022 0.000 2.413 87 W HA 0.386 5.046 4.660 0.000 0.000 0.288 87 W C 1.043 177.559 176.519 -0.005 0.000 0.958 87 W CA 0.674 58.013 57.345 -0.010 0.000 1.333 87 W CB 0.379 29.829 29.460 -0.016 0.000 1.002 87 W HN 0.163 nan 8.180 nan 0.000 0.562 88 G N 1.698 110.599 108.800 0.168 0.000 2.627 88 G HA2 -0.292 3.668 3.960 0.000 0.000 0.214 88 G HA3 -0.292 3.668 3.960 0.000 0.000 0.214 88 G C -1.087 173.897 174.900 0.141 0.000 1.331 88 G CA -0.665 44.525 45.100 0.151 0.000 0.891 88 G HN 0.002 nan 8.290 nan 0.000 0.539 89 F N 2.758 122.750 119.950 0.070 0.000 2.541 89 F HA 0.490 5.017 4.527 -0.000 0.000 0.347 89 F C 0.285 176.117 175.800 0.053 0.000 1.242 89 F CA -0.200 57.829 58.000 0.049 0.000 1.123 89 F CB 0.360 39.453 39.000 0.155 0.000 1.354 89 F HN 0.373 nan 8.300 nan 0.000 0.621 90 D N 7.698 127.914 120.400 -0.307 0.000 2.454 90 D HA 0.275 4.915 4.640 0.000 0.000 0.247 90 D C -2.141 173.927 176.300 -0.387 0.000 1.129 90 D CA -1.916 51.947 54.000 -0.228 0.000 0.877 90 D CB 2.004 42.765 40.800 -0.065 0.000 1.082 90 D HN 0.215 nan 8.370 nan 0.000 0.537 91 P HA -0.064 nan 4.420 nan 0.000 0.219 91 P C 1.161 178.309 177.300 -0.253 0.000 1.150 91 P CA 0.622 63.525 63.100 -0.329 0.000 0.814 91 P CB 0.535 32.117 31.700 -0.198 0.000 0.787 92 E N 0.502 120.584 120.200 -0.197 0.000 2.031 92 E HA -0.131 4.219 4.350 0.000 0.000 0.193 92 E C 0.803 177.258 176.600 -0.242 0.000 0.994 92 E CA 0.939 57.234 56.400 -0.175 0.000 0.800 92 E CB -0.390 29.238 29.700 -0.120 0.000 0.752 92 E HN 0.160 nan 8.360 nan 0.000 0.447 93 I N 0.855 121.228 120.570 -0.328 0.000 3.078 93 I HA 0.124 4.294 4.170 0.000 0.000 0.296 93 I C 0.594 176.355 176.117 -0.594 0.000 1.195 93 I CA 0.140 61.138 61.300 -0.504 0.000 1.542 93 I CB 0.245 37.787 38.000 -0.763 0.000 1.414 93 I HN 0.193 nan 8.210 nan 0.000 0.598 94 A N 1.217 123.783 122.820 -0.424 0.000 2.167 94 A HA 0.150 4.470 4.320 0.000 0.000 0.184 94 A C 1.811 179.198 177.584 -0.328 0.000 1.675 94 A CA -0.182 51.587 52.037 -0.446 0.000 1.215 94 A CB 0.220 18.881 19.000 -0.565 0.000 1.427 94 A HN 0.264 nan 8.150 nan 0.000 0.457 95 K N 0.239 120.484 120.400 -0.258 0.000 2.288 95 K HA 0.033 4.353 4.320 0.000 0.000 0.201 95 K C 1.224 177.733 176.600 -0.152 0.000 1.048 95 K CA 1.592 57.768 56.287 -0.185 0.000 0.956 95 K CB -0.051 32.359 32.500 -0.150 0.000 0.746 95 K HN 0.357 nan 8.250 nan 0.000 0.461 96 T N 0.701 115.151 114.554 -0.174 0.000 3.081 96 T HA 0.067 4.417 4.350 0.000 0.000 0.255 96 T C 0.265 174.906 174.700 -0.098 0.000 1.113 96 T CA 0.638 62.656 62.100 -0.137 0.000 1.082 96 T CB 0.228 68.994 68.868 -0.170 0.000 0.939 96 T HN -0.037 nan 8.240 nan 0.000 0.506 97 K N 1.618 121.970 120.400 -0.080 0.000 2.267 97 K HA 0.647 4.967 4.320 0.000 0.000 0.246 97 K C -0.251 176.389 176.600 0.066 0.000 0.954 97 K CA -0.801 55.508 56.287 0.037 0.000 0.824 97 K CB 2.407 35.022 32.500 0.191 0.000 1.167 97 K HN 0.263 nan 8.250 nan 0.000 0.431 98 I N -2.632 117.982 120.570 0.073 0.000 3.108 98 I HA 0.624 4.794 4.170 0.000 0.000 0.312 98 I C -0.673 175.488 176.117 0.074 0.000 1.095 98 I CA -1.359 59.957 61.300 0.027 0.000 1.000 98 I CB 2.072 40.056 38.000 -0.026 0.000 1.229 98 I HN 0.048 nan 8.210 nan 0.000 0.454 99 V N 2.154 122.085 119.914 0.029 0.000 2.448 99 V HA 0.766 4.886 4.120 0.000 0.000 0.295 99 V C 0.092 176.194 176.094 0.012 0.000 1.025 99 V CA -0.461 61.863 62.300 0.040 0.000 0.859 99 V CB 1.277 33.176 31.823 0.127 0.000 0.988 99 V HN 0.915 nan 8.190 nan 0.000 0.431 100 A N 4.432 127.259 122.820 0.012 0.000 2.304 100 A HA 0.773 5.093 4.320 0.000 0.000 0.314 100 A C -0.782 176.848 177.584 0.077 0.000 1.187 100 A CA -0.438 51.631 52.037 0.054 0.000 0.810 100 A CB 0.458 19.491 19.000 0.055 0.000 1.183 100 A HN 0.583 nan 8.150 nan 0.000 0.487 101 F N 2.035 122.014 119.950 0.048 0.000 2.553 101 F HA 0.225 4.752 4.527 -0.000 0.000 0.356 101 F C 1.368 177.192 175.800 0.039 0.000 1.142 101 F CA 0.579 58.607 58.000 0.047 0.000 1.322 101 F CB 0.754 39.779 39.000 0.042 0.000 1.126 101 F HN 0.677 nan 8.300 nan 0.000 0.599 102 M N 0.632 120.473 119.600 0.401 0.000 2.724 102 M HA 0.115 4.595 4.480 0.000 0.000 0.231 102 M C -0.110 176.301 176.300 0.185 0.000 1.568 102 M CA 0.504 55.935 55.300 0.218 0.000 1.153 102 M CB 0.771 33.456 32.600 0.143 0.000 1.345 102 M HN 0.645 nan 8.290 nan 0.000 0.555 103 T N -0.784 113.913 114.554 0.238 0.000 2.853 103 T HA 0.708 5.058 4.350 0.000 0.000 0.311 103 T C -1.076 173.720 174.700 0.159 0.000 1.307 103 T CA -0.790 61.390 62.100 0.132 0.000 1.019 103 T CB 2.180 71.100 68.868 0.086 0.000 1.264 103 T HN 0.095 nan 8.240 nan 0.000 0.497 104 I N 1.256 121.853 120.570 0.045 0.000 2.619 104 I HA 0.616 4.786 4.170 0.000 0.000 0.292 104 I C -1.100 175.026 176.117 0.016 0.000 1.100 104 I CA -0.712 60.610 61.300 0.037 0.000 1.043 104 I CB 2.275 40.222 38.000 -0.089 0.000 1.239 104 I HN 0.704 nan 8.210 nan 0.000 0.420 105 D N 4.872 125.287 120.400 0.025 0.000 2.609 105 D HA 0.242 4.882 4.640 0.000 0.000 0.239 105 D C -0.881 175.413 176.300 -0.009 0.000 1.229 105 D CA -0.438 53.566 54.000 0.005 0.000 0.808 105 D CB 2.318 43.128 40.800 0.016 0.000 1.448 105 D HN 0.376 nan 8.370 nan 0.000 0.433 106 K N -0.368 120.018 120.400 -0.023 0.000 3.156 106 K HA -0.161 4.159 4.320 0.000 0.000 0.266 106 K C -0.097 176.459 176.600 -0.073 0.000 0.966 106 K CA 0.309 56.574 56.287 -0.037 0.000 0.719 106 K CB -2.213 30.276 32.500 -0.017 0.000 1.333 106 K HN 0.319 nan 8.250 nan 0.000 0.468 107 V N -0.636 119.205 119.914 -0.121 0.000 2.481 107 V HA 0.509 4.629 4.120 0.000 0.000 0.286 107 V C 0.216 176.069 176.094 -0.402 0.000 1.042 107 V CA -0.442 61.714 62.300 -0.241 0.000 0.928 107 V CB 1.300 32.972 31.823 -0.252 0.000 0.986 107 V HN 0.357 nan 8.190 nan 0.000 0.462 108 K N 5.040 125.153 120.400 -0.479 0.000 2.400 108 K HA 0.635 4.955 4.320 0.000 0.000 0.246 108 K C -1.746 174.479 176.600 -0.625 0.000 0.995 108 K CA -0.535 55.477 56.287 -0.458 0.000 0.840 108 K CB 2.636 35.039 32.500 -0.161 0.000 1.293 108 K HN 0.700 nan 8.250 nan 0.000 0.445 109 F N 0.930 120.921 119.950 0.068 0.000 2.539 109 F HA 0.412 4.939 4.527 0.000 0.000 0.328 109 F C 1.017 176.860 175.800 0.072 0.000 1.148 109 F CA -0.687 57.361 58.000 0.080 0.000 0.940 109 F CB 1.851 40.902 39.000 0.086 0.000 1.194 109 F HN 0.382 nan 8.300 nan 0.000 0.438 110 R N 2.147 122.783 120.500 0.226 0.000 2.221 110 R HA 0.456 4.796 4.340 0.000 0.000 0.195 110 R C -0.336 176.048 176.300 0.140 0.000 0.956 110 R CA 0.495 56.684 56.100 0.147 0.000 1.064 110 R CB 0.883 31.243 30.300 0.099 0.000 1.049 110 R HN 0.466 nan 8.270 nan 0.000 0.534 111 I N 1.908 122.572 120.570 0.157 0.000 2.692 111 I HA 0.296 4.466 4.170 0.000 0.000 0.293 111 I C -2.513 173.690 176.117 0.144 0.000 1.200 111 I CA -2.551 58.826 61.300 0.127 0.000 1.036 111 I CB 2.724 40.783 38.000 0.098 0.000 1.258 111 I HN -0.148 nan 8.210 nan 0.000 0.421 112 P HA 0.171 nan 4.420 nan 0.000 0.275 112 P C -0.743 176.641 177.300 0.140 0.000 1.228 112 P CA -0.200 62.986 63.100 0.143 0.000 0.786 112 P CB 1.333 33.117 31.700 0.141 0.000 0.927 113 V N 3.172 123.191 119.914 0.175 0.000 2.407 113 V HA 0.405 4.525 4.120 0.000 0.000 0.278 113 V C 0.965 177.173 176.094 0.189 0.000 1.037 113 V CA -0.041 62.355 62.300 0.161 0.000 0.900 113 V CB 1.082 33.015 31.823 0.184 0.000 0.983 113 V HN 0.844 nan 8.190 nan 0.000 0.459 114 T N 3.364 117.981 114.554 0.106 0.000 2.907 114 T HA 0.642 4.992 4.350 0.000 0.000 0.290 114 T C -3.063 171.630 174.700 -0.012 0.000 1.066 114 T CA -2.702 59.431 62.100 0.054 0.000 1.012 114 T CB 2.092 70.975 68.868 0.026 0.000 1.184 114 T HN 0.331 nan 8.240 nan 0.000 0.522 115 P HA 0.334 nan 4.420 nan 0.000 0.263 115 P C 1.004 178.288 177.300 -0.028 0.000 1.195 115 P CA 1.359 64.397 63.100 -0.102 0.000 0.762 115 P CB 0.274 31.884 31.700 -0.150 0.000 0.799 116 G N 1.985 110.785 108.800 -0.001 0.000 2.231 116 G HA2 -0.151 3.809 3.960 0.000 0.000 0.206 116 G HA3 -0.151 3.809 3.960 0.000 0.000 0.206 116 G C -0.088 174.808 174.900 -0.007 0.000 0.996 116 G CA -0.444 44.656 45.100 -0.000 0.000 0.645 116 G HN 0.474 nan 8.290 nan 0.000 0.498 117 D N 0.201 120.594 120.400 -0.013 0.000 2.283 117 D HA 0.503 5.143 4.640 0.000 0.000 0.248 117 D C 0.443 176.715 176.300 -0.046 0.000 1.072 117 D CA -0.240 53.744 54.000 -0.028 0.000 0.929 117 D CB 0.938 41.724 40.800 -0.024 0.000 1.182 117 D HN 0.225 nan 8.370 nan 0.000 0.433 118 R N 2.481 122.944 120.500 -0.063 0.000 2.278 118 R HA 0.205 4.545 4.340 0.000 0.000 0.322 118 R C -0.963 175.262 176.300 -0.125 0.000 1.058 118 R CA -0.842 55.214 56.100 -0.073 0.000 0.991 118 R CB 0.109 30.327 30.300 -0.136 0.000 1.140 118 R HN 0.223 nan 8.270 nan 0.000 0.518 119 L N 3.878 124.999 121.223 -0.171 0.000 2.433 119 L HA 0.153 4.493 4.340 0.000 0.000 0.275 119 L C -0.175 176.424 176.870 -0.451 0.000 1.128 119 L CA 0.663 55.323 54.840 -0.301 0.000 0.875 119 L CB 0.732 42.549 42.059 -0.404 0.000 1.171 119 L HN 0.539 nan 8.230 nan 0.000 0.463 120 E N 4.282 124.261 120.200 -0.368 0.000 2.156 120 E HA 0.266 4.616 4.350 0.000 0.000 0.279 120 E C -1.536 174.813 176.600 -0.419 0.000 0.965 120 E CA -0.564 55.609 56.400 -0.378 0.000 0.789 120 E CB 0.653 30.228 29.700 -0.209 0.000 1.098 120 E HN 0.568 nan 8.360 nan 0.000 0.397 121 Y N 3.283 123.474 120.300 -0.181 0.000 2.335 121 Y HA 0.272 4.822 4.550 -0.000 0.000 0.339 121 Y C 0.029 175.747 175.900 -0.302 0.000 0.987 121 Y CA -0.910 57.105 58.100 -0.142 0.000 1.140 121 Y CB 0.991 39.413 38.460 -0.064 0.000 1.173 121 Y HN 0.432 nan 8.280 nan 0.000 0.486 122 H N 5.524 124.706 119.070 0.186 0.000 2.638 122 H HA 0.477 5.033 4.556 0.000 0.000 0.317 122 H C -1.045 174.351 175.328 0.112 0.000 1.006 122 H CA -0.558 55.562 56.048 0.119 0.000 1.222 122 H CB 1.448 31.258 29.762 0.079 0.000 1.419 122 H HN 0.626 nan 8.280 nan 0.000 0.489 123 L N 2.656 123.992 121.223 0.187 0.000 2.408 123 L HA 0.383 4.723 4.340 0.000 0.000 0.268 123 L C 0.021 176.969 176.870 0.129 0.000 0.986 123 L CA -0.542 54.384 54.840 0.144 0.000 0.820 123 L CB 2.686 44.813 42.059 0.113 0.000 1.303 123 L HN 0.447 nan 8.230 nan 0.000 0.411 124 E N 1.625 121.894 120.200 0.114 0.000 2.238 124 E HA 0.424 4.774 4.350 0.000 0.000 0.267 124 E C -1.194 175.466 176.600 0.101 0.000 0.887 124 E CA -0.918 55.541 56.400 0.099 0.000 0.769 124 E CB 3.055 32.802 29.700 0.078 0.000 1.187 124 E HN 0.188 nan 8.360 nan 0.000 0.416 125 V N 4.585 124.561 119.914 0.103 0.000 2.521 125 V HA -0.016 4.104 4.120 0.000 0.000 0.286 125 V C 1.241 177.373 176.094 0.063 0.000 1.034 125 V CA 0.466 62.830 62.300 0.105 0.000 1.045 125 V CB 0.402 32.273 31.823 0.081 0.000 0.974 125 V HN 0.693 nan 8.190 nan 0.000 0.480 126 L N 3.622 124.880 121.223 0.057 0.000 2.253 126 L HA 0.281 4.621 4.340 0.000 0.000 0.205 126 L C 0.746 177.619 176.870 0.005 0.000 1.078 126 L CA 0.846 55.706 54.840 0.032 0.000 0.805 126 L CB -0.108 41.971 42.059 0.034 0.000 0.963 126 L HN 0.561 nan 8.230 nan 0.000 0.459 127 K N -0.019 120.370 120.400 -0.018 0.000 2.572 127 K HA 0.314 4.634 4.320 0.000 0.000 0.263 127 K C -1.594 174.874 176.600 -0.220 0.000 0.932 127 K CA -0.638 55.592 56.287 -0.095 0.000 0.838 127 K CB 2.148 34.585 32.500 -0.106 0.000 1.366 127 K HN 0.033 nan 8.250 nan 0.000 0.425 128 H N 0.850 119.590 119.070 -0.550 0.000 2.840 128 H HA 0.397 4.953 4.556 0.000 0.000 0.340 128 H C -1.182 173.748 175.328 -0.663 0.000 1.004 128 H CA -1.031 54.392 56.048 -1.042 0.000 1.288 128 H CB 1.323 29.994 29.762 -1.817 0.000 1.607 128 H HN 0.323 nan 8.280 nan 0.000 0.522 129 K N 2.976 123.037 120.400 -0.564 0.000 3.022 129 K HA 0.256 4.576 4.320 0.000 0.000 0.178 129 K C 0.407 176.881 176.600 -0.210 0.000 1.089 129 K CA -0.144 55.930 56.287 -0.354 0.000 0.916 129 K CB 0.919 33.279 32.500 -0.233 0.000 1.159 129 K HN 1.094 nan 8.250 nan 0.000 0.592 130 G N 2.433 111.133 108.800 -0.166 0.000 2.438 130 G HA2 -0.245 3.715 3.960 0.000 0.000 0.191 130 G HA3 -0.245 3.715 3.960 0.000 0.000 0.191 130 G C 0.538 175.472 174.900 0.057 0.000 0.240 130 G CA 0.489 45.584 45.100 -0.009 0.000 1.036 130 G HN 0.467 nan 8.290 nan 0.000 0.458 131 M N -0.174 119.528 119.600 0.171 0.000 2.995 131 M HA -0.179 4.301 4.480 0.000 0.000 0.207 131 M C 0.655 177.090 176.300 0.225 0.000 0.593 131 M CA 1.234 56.629 55.300 0.158 0.000 0.791 131 M CB -1.549 31.087 32.600 0.061 0.000 2.827 131 M HN 0.703 nan 8.290 nan 0.000 0.293 132 I N -0.046 120.636 120.570 0.185 0.000 2.355 132 I HA 0.331 4.501 4.170 0.000 0.000 0.288 132 I C -0.769 175.410 176.117 0.102 0.000 0.999 132 I CA -0.451 60.937 61.300 0.146 0.000 1.163 132 I CB 0.970 38.986 38.000 0.028 0.000 1.316 132 I HN 0.151 nan 8.210 nan 0.000 0.454 133 W N 5.159 126.436 121.300 -0.038 0.000 2.702 133 W HA 0.512 5.172 4.660 0.000 0.000 0.331 133 W C -0.216 176.299 176.519 -0.007 0.000 1.049 133 W CA -0.534 56.801 57.345 -0.016 0.000 1.230 133 W CB 1.364 30.799 29.460 -0.041 0.000 1.408 133 W HN 0.331 nan 8.180 nan 0.000 0.492 134 Q N 2.592 122.472 119.800 0.134 0.000 2.321 134 Q HA 0.721 5.061 4.340 0.000 0.000 0.270 134 Q C -1.596 174.476 176.000 0.121 0.000 1.032 134 Q CA -0.423 55.442 55.803 0.103 0.000 0.784 134 Q CB 1.876 30.638 28.738 0.041 0.000 1.264 134 Q HN 0.422 nan 8.270 nan 0.000 0.448 135 V N 1.497 121.488 119.914 0.128 0.000 3.130 135 V HA 0.937 5.057 4.120 0.000 0.000 0.310 135 V C -0.057 176.097 176.094 0.100 0.000 1.158 135 V CA -0.577 61.798 62.300 0.125 0.000 1.029 135 V CB 2.223 34.132 31.823 0.143 0.000 1.057 135 V HN 0.864 nan 8.190 nan 0.000 0.436 136 G N -0.957 107.899 108.800 0.094 0.000 2.690 136 G HA2 0.874 4.834 3.960 0.000 0.000 0.293 136 G HA3 0.874 4.834 3.960 0.000 0.000 0.293 136 G C -0.507 174.449 174.900 0.092 0.000 1.399 136 G CA 0.062 45.212 45.100 0.084 0.000 0.890 136 G HN 1.481 nan 8.290 nan 0.000 0.485 137 G N -1.079 107.776 108.800 0.093 0.000 2.368 137 G HA2 0.674 4.634 3.960 0.000 0.000 0.269 137 G HA3 0.674 4.634 3.960 0.000 0.000 0.269 137 G C -0.333 174.641 174.900 0.122 0.000 1.291 137 G CA 0.877 46.045 45.100 0.113 0.000 0.903 137 G HN 1.719 nan 8.290 nan 0.000 0.483 138 T N -2.251 112.404 114.554 0.168 0.000 2.883 138 T HA 0.906 5.256 4.350 0.000 0.000 0.284 138 T C -0.216 174.626 174.700 0.236 0.000 1.041 138 T CA 0.116 62.320 62.100 0.173 0.000 1.007 138 T CB 1.802 70.755 68.868 0.141 0.000 1.220 138 T HN 2.211 nan 8.240 nan 0.000 0.552 139 A N 0.722 123.669 122.820 0.212 0.000 2.356 139 A HA 0.735 5.055 4.320 0.000 0.000 0.310 139 A C -0.705 176.967 177.584 0.147 0.000 1.075 139 A CA -0.790 51.364 52.037 0.196 0.000 0.746 139 A CB 1.191 20.334 19.000 0.239 0.000 1.221 139 A HN 0.786 nan 8.150 nan 0.000 0.443 140 Q N 0.498 120.362 119.800 0.107 0.000 2.397 140 Q HA 0.676 5.016 4.340 0.000 0.000 0.275 140 Q C -1.484 174.525 176.000 0.015 0.000 1.090 140 Q CA -0.925 54.933 55.803 0.093 0.000 0.809 140 Q CB 3.082 31.922 28.738 0.170 0.000 1.362 140 Q HN 0.475 nan 8.270 nan 0.000 0.431 141 V N 1.835 121.757 119.914 0.014 0.000 2.447 141 V HA 0.153 4.273 4.120 0.000 0.000 0.292 141 V C -0.608 175.480 176.094 -0.011 0.000 1.021 141 V CA -0.540 61.750 62.300 -0.017 0.000 0.850 141 V CB 1.510 33.329 31.823 -0.006 0.000 1.005 141 V HN 0.928 nan 8.190 nan 0.000 0.426 142 D N 4.215 124.597 120.400 -0.030 0.000 2.686 142 D HA -0.150 4.490 4.640 0.000 0.000 0.235 142 D C 1.257 177.549 176.300 -0.012 0.000 1.160 142 D CA 2.389 56.373 54.000 -0.027 0.000 0.645 142 D CB -0.936 39.850 40.800 -0.024 0.000 1.039 142 D HN 1.399 nan 8.370 nan 0.000 0.423 143 G N -0.534 108.263 108.800 -0.006 0.000 2.527 143 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 143 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 143 G C 0.322 175.223 174.900 0.002 0.000 1.177 143 G CA 0.282 45.378 45.100 -0.006 0.000 0.695 143 G HN 0.567 nan 8.290 nan 0.000 0.517 144 K N 1.087 121.494 120.400 0.011 0.000 2.322 144 K HA 0.520 4.840 4.320 0.000 0.000 0.283 144 K C 0.250 176.873 176.600 0.037 0.000 1.042 144 K CA -0.454 55.846 56.287 0.021 0.000 0.958 144 K CB 2.380 34.895 32.500 0.025 0.000 0.984 144 K HN 0.086 nan 8.250 nan 0.000 0.473 145 V N 4.668 124.606 119.914 0.039 0.000 2.400 145 V HA -0.078 4.042 4.120 0.000 0.000 0.263 145 V C 1.344 177.484 176.094 0.077 0.000 1.026 145 V CA 0.255 62.590 62.300 0.059 0.000 1.077 145 V CB 0.538 32.389 31.823 0.046 0.000 1.054 145 V HN 0.684 nan 8.190 nan 0.000 0.477 146 V N 4.513 124.485 119.914 0.096 0.000 2.719 146 V HA 0.228 4.348 4.120 0.000 0.000 0.252 146 V C 0.934 177.128 176.094 0.168 0.000 1.065 146 V CA 1.601 63.974 62.300 0.122 0.000 1.086 146 V CB -0.068 31.824 31.823 0.116 0.000 0.700 146 V HN 0.999 nan 8.190 nan 0.000 0.467 147 A N -0.179 122.736 122.820 0.158 0.000 2.569 147 A HA 0.651 4.971 4.320 0.000 0.000 0.292 147 A C -1.089 176.555 177.584 0.100 0.000 1.032 147 A CA -0.586 51.544 52.037 0.156 0.000 0.669 147 A CB 1.084 20.271 19.000 0.311 0.000 1.290 147 A HN 0.292 nan 8.150 nan 0.000 0.422 148 E N 0.297 120.504 120.200 0.013 0.000 2.393 148 E HA 0.874 5.224 4.350 0.000 0.000 0.273 148 E C -0.487 176.091 176.600 -0.036 0.000 0.918 148 E CA -0.623 55.786 56.400 0.015 0.000 0.773 148 E CB 2.296 32.002 29.700 0.008 0.000 1.275 148 E HN 2.126 nan 8.360 nan 0.000 0.451 149 A N 1.349 124.178 122.820 0.015 0.000 2.540 149 A HA 0.609 4.929 4.320 0.000 0.000 0.291 149 A C -1.642 175.972 177.584 0.050 0.000 1.083 149 A CA -0.808 51.235 52.037 0.010 0.000 0.650 149 A CB 1.789 20.808 19.000 0.031 0.000 1.292 149 A HN 0.660 nan 8.150 nan 0.000 0.435 150 E N -0.797 119.437 120.200 0.057 0.000 2.343 150 E HA 0.632 4.982 4.350 0.000 0.000 0.278 150 E C -1.485 175.182 176.600 0.112 0.000 0.910 150 E CA -0.532 55.914 56.400 0.076 0.000 0.757 150 E CB 2.635 32.366 29.700 0.052 0.000 1.218 150 E HN 0.985 nan 8.360 nan 0.000 0.435 151 L N -0.802 120.508 121.223 0.145 0.000 2.720 151 L HA 0.719 5.059 4.340 0.000 0.000 0.261 151 L C -1.611 175.367 176.870 0.180 0.000 1.046 151 L CA -0.942 54.034 54.840 0.228 0.000 0.886 151 L CB 2.038 44.339 42.059 0.403 0.000 1.493 151 L HN 0.337 nan 8.230 nan 0.000 0.407 152 K N 0.718 121.246 120.400 0.213 0.000 2.501 152 K HA 0.925 5.245 4.320 0.000 0.000 0.252 152 K C -1.795 174.880 176.600 0.125 0.000 0.934 152 K CA -0.244 56.129 56.287 0.143 0.000 0.797 152 K CB 2.364 34.934 32.500 0.117 0.000 1.270 152 K HN 1.135 nan 8.250 nan 0.000 0.431 153 A N 3.287 126.145 122.820 0.064 0.000 2.612 153 A HA 0.650 4.970 4.320 0.000 0.000 0.293 153 A C -1.364 176.250 177.584 0.050 0.000 1.075 153 A CA -0.995 51.047 52.037 0.008 0.000 0.680 153 A CB 1.366 20.239 19.000 -0.212 0.000 1.279 153 A HN 0.768 nan 8.150 nan 0.000 0.411 154 M N 0.555 120.174 119.600 0.033 0.000 2.716 154 M HA 0.759 5.239 4.480 0.000 0.000 0.307 154 M C -1.215 175.070 176.300 -0.025 0.000 1.223 154 M CA -0.754 54.571 55.300 0.043 0.000 0.871 154 M CB 1.405 34.039 32.600 0.056 0.000 1.739 154 M HN 0.360 nan 8.290 nan 0.000 0.475 155 I N 2.491 123.023 120.570 -0.064 0.000 2.301 155 I HA 0.556 4.726 4.170 0.000 0.000 0.292 155 I C 0.178 176.297 176.117 0.004 0.000 1.046 155 I CA -0.206 61.020 61.300 -0.123 0.000 1.282 155 I CB 0.122 37.943 38.000 -0.298 0.000 1.409 155 I HN 0.917 nan 8.210 nan 0.000 0.484 156 A N 5.718 128.552 122.820 0.023 0.000 2.313 156 A HA 0.667 4.987 4.320 0.000 0.000 0.323 156 A C -0.080 177.528 177.584 0.039 0.000 1.133 156 A CA -0.565 51.494 52.037 0.037 0.000 0.847 156 A CB 1.128 20.145 19.000 0.028 0.000 1.308 156 A HN 0.615 nan 8.150 nan 0.000 0.475 157 E N 0.591 120.809 120.200 0.031 0.000 2.349 157 E HA 0.475 4.825 4.350 0.000 0.000 0.262 157 E C 0.495 177.094 176.600 -0.001 0.000 1.088 157 E CA 0.371 56.781 56.400 0.016 0.000 0.899 157 E CB 0.453 30.164 29.700 0.019 0.000 1.044 157 E HN 0.847 nan 8.360 nan 0.000 0.420 158 R N 0.000 120.490 120.500 -0.017 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 158 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535