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 2dd4_1_E DATA FIRST_RESID 4 DATA SEQUENCE SIREEVHRHL GTVALMQPAL HQQTHAPAPT EITHTLFRAY TRVPHDVGGE DATA SEQUENCE ADVPIEYHEK EEEIWELNTF ATCECLAWRG VWTAEERRRK QNCDVGQTVY DATA SEQUENCE LGMPYYGRWL LTAARILVDK QFVTLTELHN KIVEMRERVA SGQGLGEYLP DATA SEQUENCE P 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.605 174.600 0.008 0.000 1.055 4 S CA 0.000 58.207 58.200 0.012 0.000 1.107 4 S CB 0.000 63.214 63.200 0.023 0.000 0.593 5 I N 3.776 124.344 120.570 -0.003 0.000 2.226 5 I HA -0.123 4.047 4.170 0.000 0.000 0.245 5 I C 2.528 178.627 176.117 -0.028 0.000 1.100 5 I CA 0.702 61.991 61.300 -0.019 0.000 1.374 5 I CB -0.204 37.781 38.000 -0.026 0.000 1.057 5 I HN 0.566 nan 8.210 nan 0.000 0.413 6 R N 0.960 121.453 120.500 -0.011 0.000 2.096 6 R HA -0.151 4.189 4.340 0.000 0.000 0.235 6 R C 2.001 178.328 176.300 0.045 0.000 1.127 6 R CA 1.229 57.320 56.100 -0.014 0.000 0.968 6 R CB -0.741 29.599 30.300 0.067 0.000 0.861 6 R HN 0.505 nan 8.270 nan 0.000 0.440 7 E N 0.467 120.714 120.200 0.078 0.000 2.051 7 E HA -0.206 4.144 4.350 0.000 0.000 0.192 7 E C 1.923 178.566 176.600 0.071 0.000 0.991 7 E CA 1.158 57.619 56.400 0.101 0.000 0.799 7 E CB -0.036 29.700 29.700 0.061 0.000 0.748 7 E HN 0.415 nan 8.360 nan 0.000 0.449 8 E N 0.258 120.474 120.200 0.028 0.000 2.106 8 E HA -0.159 4.191 4.350 0.000 0.000 0.192 8 E C 2.050 178.658 176.600 0.014 0.000 0.984 8 E CA 0.749 57.163 56.400 0.022 0.000 0.806 8 E CB 0.236 29.935 29.700 -0.000 0.000 0.750 8 E HN 0.037 nan 8.360 nan 0.000 0.458 9 V N 1.071 120.950 119.914 -0.060 0.000 2.295 9 V HA -0.256 3.864 4.120 0.000 0.000 0.246 9 V C 2.182 178.212 176.094 -0.107 0.000 1.049 9 V CA 1.985 64.206 62.300 -0.131 0.000 1.024 9 V CB -0.602 31.055 31.823 -0.276 0.000 0.648 9 V HN 0.439 nan 8.190 nan 0.000 0.447 10 H N -0.402 118.696 119.070 0.047 0.000 2.457 10 H HA -0.060 4.496 4.556 0.000 0.000 0.294 10 H C 2.441 177.793 175.328 0.040 0.000 1.064 10 H CA 1.567 57.637 56.048 0.037 0.000 1.330 10 H CB -0.069 29.704 29.762 0.018 0.000 1.395 10 H HN 0.343 nan 8.280 nan 0.000 0.541 11 R N 0.043 120.628 120.500 0.140 0.000 2.075 11 R HA -0.144 4.196 4.340 0.000 0.000 0.232 11 R C 2.222 178.572 176.300 0.084 0.000 1.126 11 R CA 1.312 57.469 56.100 0.094 0.000 0.963 11 R CB -0.118 30.227 30.300 0.076 0.000 0.858 11 R HN 0.320 nan 8.270 nan 0.000 0.435 12 H N 0.453 119.527 119.070 0.006 0.000 2.293 12 H HA -0.071 4.485 4.556 0.000 0.000 0.300 12 H C 1.940 177.269 175.328 0.002 0.000 1.082 12 H CA 2.147 58.192 56.048 -0.005 0.000 1.308 12 H CB -0.263 29.486 29.762 -0.023 0.000 1.375 12 H HN 0.140 nan 8.280 nan 0.000 0.495 13 L N -0.582 120.674 121.223 0.055 0.000 2.129 13 L HA -0.145 4.195 4.340 0.000 0.000 0.212 13 L C 2.675 179.524 176.870 -0.034 0.000 1.087 13 L CA 1.236 56.081 54.840 0.008 0.000 0.757 13 L CB -0.567 41.539 42.059 0.079 0.000 0.896 13 L HN 0.529 nan 8.230 nan 0.000 0.434 14 G N -1.525 107.267 108.800 -0.012 0.000 2.426 14 G HA2 -0.129 3.831 3.960 0.000 0.000 0.214 14 G HA3 -0.129 3.831 3.960 0.000 0.000 0.214 14 G C 1.564 176.432 174.900 -0.052 0.000 1.156 14 G CA 0.774 45.863 45.100 -0.018 0.000 0.802 14 G HN 0.234 nan 8.290 nan 0.000 0.534 15 T N 1.572 116.078 114.554 -0.081 0.000 2.777 15 T HA -0.132 4.218 4.350 0.000 0.000 0.266 15 T C 2.688 177.309 174.700 -0.132 0.000 1.040 15 T CA 1.620 63.664 62.100 -0.093 0.000 1.141 15 T CB -0.383 68.434 68.868 -0.085 0.000 0.868 15 T HN 0.290 nan 8.240 nan 0.000 0.444 16 V N 0.865 120.644 119.914 -0.225 0.000 2.688 16 V HA -0.020 4.100 4.120 0.000 0.000 0.256 16 V C 2.595 178.627 176.094 -0.102 0.000 1.084 16 V CA 1.279 63.462 62.300 -0.196 0.000 1.103 16 V CB -1.620 30.044 31.823 -0.265 0.000 0.688 16 V HN 0.425 nan 8.190 nan 0.000 0.480 17 A N 0.859 123.631 122.820 -0.080 0.000 1.972 17 A HA -0.007 4.313 4.320 0.000 0.000 0.219 17 A C 2.183 179.744 177.584 -0.039 0.000 1.169 17 A CA 1.930 53.939 52.037 -0.047 0.000 0.635 17 A CB -0.611 18.368 19.000 -0.034 0.000 0.810 17 A HN 0.599 nan 8.150 nan 0.000 0.446 18 L N -1.431 119.765 121.223 -0.044 0.000 2.131 18 L HA -0.135 4.205 4.340 0.000 0.000 0.210 18 L C 2.286 179.133 176.870 -0.038 0.000 1.092 18 L CA 1.227 56.045 54.840 -0.037 0.000 0.759 18 L CB -0.399 41.638 42.059 -0.036 0.000 0.903 18 L HN 0.408 nan 8.230 nan 0.000 0.435 19 M N -0.945 118.630 119.600 -0.042 0.000 2.494 19 M HA 0.041 4.521 4.480 0.000 0.000 0.232 19 M C 0.500 176.784 176.300 -0.027 0.000 1.137 19 M CA -0.181 55.098 55.300 -0.035 0.000 1.012 19 M CB 0.106 32.684 32.600 -0.037 0.000 1.567 19 M HN 0.021 nan 8.290 nan 0.000 0.486 20 Q N 3.015 122.800 119.800 -0.025 0.000 2.239 20 Q HA 0.092 4.432 4.340 0.000 0.000 0.286 20 Q C -2.246 173.750 176.000 -0.007 0.000 1.102 20 Q CA -0.723 55.071 55.803 -0.014 0.000 0.936 20 Q CB 0.116 28.848 28.738 -0.011 0.000 1.127 20 Q HN 0.066 nan 8.270 nan 0.000 0.380 21 P HA 0.334 nan 4.420 nan 0.000 0.267 21 P C -1.522 175.787 177.300 0.016 0.000 1.200 21 P CA 0.059 63.163 63.100 0.006 0.000 0.772 21 P CB 1.074 32.778 31.700 0.007 0.000 0.855 22 A N 1.946 124.782 122.820 0.028 0.000 2.601 22 A HA 0.545 4.865 4.320 0.000 0.000 0.291 22 A C -1.591 176.032 177.584 0.066 0.000 1.075 22 A CA -0.683 51.382 52.037 0.047 0.000 0.671 22 A CB 0.805 19.844 19.000 0.065 0.000 1.277 22 A HN 0.415 nan 8.150 nan 0.000 0.417 23 L N 2.198 123.460 121.223 0.065 0.000 2.288 23 L HA 0.311 4.651 4.340 0.000 0.000 0.283 23 L C -0.285 176.640 176.870 0.093 0.000 1.072 23 L CA -0.355 54.525 54.840 0.067 0.000 0.862 23 L CB 0.422 42.504 42.059 0.038 0.000 1.245 23 L HN 0.821 nan 8.230 nan 0.000 0.432 24 H N 3.781 122.860 119.070 0.014 0.000 2.741 24 H HA 0.148 4.704 4.556 0.000 0.000 0.282 24 H C -0.267 175.074 175.328 0.021 0.000 1.122 24 H CA -0.062 55.995 56.048 0.015 0.000 1.293 24 H CB 0.661 30.432 29.762 0.015 0.000 1.415 24 H HN 0.494 nan 8.280 nan 0.000 0.472 25 Q N 5.098 124.774 119.800 -0.206 0.000 2.430 25 Q HA 0.175 4.515 4.340 0.000 0.000 0.245 25 Q C -0.636 175.230 176.000 -0.223 0.000 1.021 25 Q CA -0.783 54.940 55.803 -0.135 0.000 0.867 25 Q CB 0.596 29.296 28.738 -0.063 0.000 1.210 25 Q HN 0.741 nan 8.270 nan 0.000 0.487 26 Q N 1.689 121.397 119.800 -0.153 0.000 2.364 26 Q HA 0.110 4.450 4.340 0.000 0.000 0.267 26 Q C -0.316 175.571 176.000 -0.188 0.000 0.999 26 Q CA 0.430 56.124 55.803 -0.181 0.000 0.886 26 Q CB 0.846 29.580 28.738 -0.007 0.000 1.243 26 Q HN 0.583 nan 8.270 nan 0.000 0.415 27 T N -0.611 113.758 114.554 -0.308 0.000 2.770 27 T HA 0.317 4.667 4.350 0.000 0.000 0.283 27 T C -0.510 173.956 174.700 -0.391 0.000 0.988 27 T CA -0.876 61.095 62.100 -0.215 0.000 0.957 27 T CB 0.672 69.489 68.868 -0.085 0.000 0.930 27 T HN 0.504 nan 8.240 nan 0.000 0.443 28 H N 2.879 121.943 119.070 -0.011 0.000 2.418 28 H HA 0.510 5.066 4.556 0.000 0.000 0.238 28 H C 0.860 176.174 175.328 -0.024 0.000 1.403 28 H CA -0.172 55.868 56.048 -0.013 0.000 1.419 28 H CB 0.448 30.208 29.762 -0.003 0.000 1.463 28 H HN 1.160 nan 8.280 nan 0.000 0.515 29 A N 2.690 125.519 122.820 0.015 0.000 2.416 29 A HA -0.164 4.156 4.320 0.000 0.000 0.293 29 A C -2.046 175.536 177.584 -0.002 0.000 1.452 29 A CA -0.512 51.518 52.037 -0.013 0.000 0.738 29 A CB -1.944 17.061 19.000 0.007 0.000 1.123 29 A HN 0.399 nan 8.150 nan 0.000 0.389 30 P HA 0.453 nan 4.420 nan 0.000 0.268 30 P C 0.610 177.910 177.300 -0.001 0.000 1.208 30 P CA 0.420 63.522 63.100 0.003 0.000 0.777 30 P CB 0.522 32.223 31.700 0.001 0.000 0.875 31 A N 3.802 126.630 122.820 0.012 0.000 2.366 31 A HA 0.265 4.585 4.320 0.000 0.000 0.249 31 A C -1.290 176.306 177.584 0.019 0.000 1.084 31 A CA -0.817 51.228 52.037 0.013 0.000 0.794 31 A CB -0.907 18.103 19.000 0.016 0.000 1.034 31 A HN 0.428 nan 8.150 nan 0.000 0.491 32 P HA -0.155 nan 4.420 nan 0.000 0.218 32 P C 1.453 178.778 177.300 0.041 0.000 1.148 32 P CA 2.163 65.285 63.100 0.037 0.000 0.822 32 P CB -0.140 31.579 31.700 0.032 0.000 0.784 33 T N -3.476 111.096 114.554 0.031 0.000 3.051 33 T HA -0.070 4.280 4.350 0.000 0.000 0.269 33 T C 1.296 176.019 174.700 0.039 0.000 1.127 33 T CA 0.904 63.022 62.100 0.031 0.000 1.107 33 T CB -0.512 68.370 68.868 0.022 0.000 0.898 33 T HN 0.079 nan 8.240 nan 0.000 0.517 34 E N 0.397 120.623 120.200 0.043 0.000 2.474 34 E HA 0.221 4.571 4.350 0.000 0.000 0.195 34 E C 0.090 176.735 176.600 0.074 0.000 1.039 34 E CA -0.040 56.390 56.400 0.050 0.000 0.881 34 E CB 0.324 30.049 29.700 0.042 0.000 0.970 34 E HN 0.502 nan 8.360 nan 0.000 0.486 35 I N 2.770 123.392 120.570 0.087 0.000 2.307 35 I HA 0.095 4.265 4.170 0.000 0.000 0.289 35 I C 0.869 177.069 176.117 0.138 0.000 1.021 35 I CA -0.293 61.089 61.300 0.136 0.000 1.224 35 I CB 0.620 38.721 38.000 0.168 0.000 1.376 35 I HN -0.163 nan 8.210 nan 0.000 0.470 36 T N 1.380 116.016 114.554 0.136 0.000 2.824 36 T HA 0.165 4.515 4.350 0.000 0.000 0.277 36 T C 1.259 176.062 174.700 0.171 0.000 0.975 36 T CA -0.151 62.025 62.100 0.126 0.000 0.966 36 T CB 1.174 70.100 68.868 0.097 0.000 1.054 36 T HN 0.632 nan 8.240 nan 0.000 0.533 37 H N 0.262 119.378 119.070 0.077 0.000 2.387 37 H HA -0.033 4.523 4.556 0.000 0.000 0.299 37 H C 1.966 177.380 175.328 0.143 0.000 1.090 37 H CA 2.491 58.593 56.048 0.091 0.000 1.332 37 H CB -0.822 28.955 29.762 0.025 0.000 1.386 37 H HN 0.683 nan 8.280 nan 0.000 0.516 38 T N 0.837 115.387 114.554 -0.007 0.000 2.684 38 T HA -0.128 4.222 4.350 0.000 0.000 0.267 38 T C 2.222 176.879 174.700 -0.071 0.000 1.036 38 T CA 1.517 63.575 62.100 -0.071 0.000 1.148 38 T CB -0.303 68.567 68.868 0.005 0.000 0.863 38 T HN 0.258 nan 8.240 nan 0.000 0.436 39 L N -0.369 120.863 121.223 0.014 0.000 2.093 39 L HA 0.012 4.352 4.340 0.000 0.000 0.208 39 L C 2.250 179.194 176.870 0.122 0.000 1.085 39 L CA 1.122 55.981 54.840 0.031 0.000 0.755 39 L CB -0.498 41.654 42.059 0.156 0.000 0.904 39 L HN 0.210 nan 8.230 nan 0.000 0.435 40 F N 0.924 120.888 119.950 0.023 0.000 2.095 40 F HA -0.286 4.241 4.527 0.000 0.000 0.298 40 F C 2.858 178.638 175.800 -0.034 0.000 1.104 40 F CA 1.784 59.808 58.000 0.039 0.000 1.232 40 F CB -0.167 38.839 39.000 0.009 0.000 0.987 40 F HN -0.112 nan 8.300 nan 0.000 0.475 41 R N 0.215 120.720 120.500 0.008 0.000 2.096 41 R HA -0.134 4.206 4.340 0.000 0.000 0.235 41 R C 2.300 178.530 176.300 -0.117 0.000 1.127 41 R CA 1.275 57.330 56.100 -0.075 0.000 0.968 41 R CB -0.588 29.604 30.300 -0.181 0.000 0.861 41 R HN 0.375 nan 8.270 nan 0.000 0.440 42 A N -0.254 122.476 122.820 -0.150 0.000 1.930 42 A HA -0.147 4.173 4.320 0.000 0.000 0.217 42 A C 1.743 179.183 177.584 -0.241 0.000 1.175 42 A CA 1.015 52.926 52.037 -0.210 0.000 0.627 42 A CB -0.572 18.254 19.000 -0.289 0.000 0.815 42 A HN 0.445 nan 8.150 nan 0.000 0.443 43 Y N 0.728 120.926 120.300 -0.170 0.000 2.337 43 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 43 Y C 2.764 178.519 175.900 -0.242 0.000 1.123 43 Y CA 1.623 59.607 58.100 -0.195 0.000 1.201 43 Y CB -0.415 37.915 38.460 -0.217 0.000 1.011 43 Y HN 0.446 nan 8.280 nan 0.000 0.545 44 T N -0.902 113.541 114.554 -0.183 0.000 3.144 44 T HA 0.114 4.464 4.350 0.000 0.000 0.249 44 T C 0.673 175.297 174.700 -0.126 0.000 1.089 44 T CA -0.611 61.357 62.100 -0.221 0.000 0.989 44 T CB -0.527 68.097 68.868 -0.407 0.000 0.992 44 T HN 0.227 nan 8.240 nan 0.000 0.540 45 R N 1.282 121.721 120.500 -0.102 0.000 2.827 45 R HA 0.370 4.710 4.340 0.000 0.000 0.269 45 R C -0.114 176.133 176.300 -0.089 0.000 1.048 45 R CA -0.622 55.433 56.100 -0.075 0.000 1.173 45 R CB 0.044 30.300 30.300 -0.072 0.000 1.070 45 R HN 0.148 nan 8.270 nan 0.000 0.498 46 V N -0.906 118.962 119.914 -0.077 0.000 2.385 46 V HA 0.233 4.353 4.120 0.000 0.000 0.269 46 V C -1.988 174.017 176.094 -0.150 0.000 1.043 46 V CA -2.219 59.988 62.300 -0.155 0.000 0.906 46 V CB 1.095 32.818 31.823 -0.167 0.000 0.995 46 V HN 0.693 nan 8.190 nan 0.000 0.467 47 P HA -0.240 nan 4.420 nan 0.000 0.218 47 P C 1.411 178.408 177.300 -0.506 0.000 1.152 47 P CA 2.522 65.386 63.100 -0.394 0.000 0.857 47 P CB -0.228 31.138 31.700 -0.558 0.000 0.787 48 H N -2.699 115.989 119.070 -0.638 0.000 2.546 48 H HA 0.021 4.577 4.556 0.000 0.000 0.277 48 H C 0.471 175.737 175.328 -0.104 0.000 1.004 48 H CA 0.004 55.824 56.048 -0.381 0.000 1.231 48 H CB -0.414 29.215 29.762 -0.223 0.000 1.382 48 H HN -0.008 nan 8.280 nan 0.000 0.580 49 D N 2.253 122.737 120.400 0.141 0.000 2.551 49 D HA -0.003 4.637 4.640 0.000 0.000 0.223 49 D C 1.242 177.547 176.300 0.008 0.000 1.144 49 D CA -0.188 53.806 54.000 -0.010 0.000 1.025 49 D CB 0.716 41.539 40.800 0.038 0.000 1.085 49 D HN 0.406 nan 8.370 nan 0.000 0.506 50 V N 1.066 120.994 119.914 0.022 0.000 3.621 50 V HA 0.457 4.577 4.120 0.000 0.000 0.285 50 V C 1.155 177.262 176.094 0.021 0.000 1.346 50 V CA 0.066 62.392 62.300 0.044 0.000 1.104 50 V CB -0.242 31.641 31.823 0.099 0.000 0.913 50 V HN 0.334 nan 8.190 nan 0.000 0.432 51 G N 0.630 109.429 108.800 -0.002 0.000 2.225 51 G HA2 0.414 4.374 3.960 0.000 0.000 0.245 51 G HA3 0.414 4.374 3.960 0.000 0.000 0.245 51 G C 1.193 176.092 174.900 -0.001 0.000 1.249 51 G CA 0.614 45.710 45.100 -0.006 0.000 0.919 51 G HN 1.639 nan 8.290 nan 0.000 0.486 52 G N 1.753 110.555 108.800 0.004 0.000 2.213 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 52 G C 0.316 175.220 174.900 0.007 0.000 0.991 52 G CA 0.277 45.379 45.100 0.004 0.000 0.629 52 G HN 0.778 nan 8.290 nan 0.000 0.517 53 E N 1.113 121.320 120.200 0.011 0.000 2.360 53 E HA 0.510 4.860 4.350 0.000 0.000 0.269 53 E C 0.855 177.463 176.600 0.014 0.000 1.022 53 E CA 0.109 56.516 56.400 0.012 0.000 0.887 53 E CB 0.969 30.681 29.700 0.019 0.000 0.990 53 E HN 0.689 nan 8.360 nan 0.000 0.426 54 A N 3.583 126.409 122.820 0.010 0.000 2.477 54 A HA 0.127 4.447 4.320 0.000 0.000 0.246 54 A C -0.083 177.508 177.584 0.012 0.000 1.078 54 A CA 0.159 52.202 52.037 0.009 0.000 0.770 54 A CB 0.415 19.419 19.000 0.005 0.000 1.011 54 A HN 0.619 nan 8.150 nan 0.000 0.494 55 D N -0.073 120.333 120.400 0.011 0.000 2.615 55 D HA 0.446 5.086 4.640 0.000 0.000 0.267 55 D C -0.504 175.795 176.300 -0.001 0.000 1.236 55 D CA -0.001 54.004 54.000 0.009 0.000 0.839 55 D CB 2.133 42.944 40.800 0.019 0.000 1.380 55 D HN 0.672 nan 8.370 nan 0.000 0.433 56 V N -0.666 119.241 119.914 -0.012 0.000 3.134 56 V HA 0.796 4.917 4.120 0.000 0.000 0.313 56 V C -2.391 173.669 176.094 -0.055 0.000 1.069 56 V CA -1.221 61.063 62.300 -0.027 0.000 1.048 56 V CB 0.562 32.368 31.823 -0.028 0.000 1.119 56 V HN 0.433 nan 8.190 nan 0.000 0.461 57 P HA 0.566 nan 4.420 nan 0.000 0.284 57 P C -0.931 176.257 177.300 -0.186 0.000 1.253 57 P CA -0.287 62.735 63.100 -0.129 0.000 0.800 57 P CB 0.814 32.459 31.700 -0.092 0.000 0.961 58 I N -1.591 118.770 120.570 -0.349 0.000 2.769 58 I HA 0.457 4.627 4.170 0.000 0.000 0.298 58 I C -0.456 175.368 176.117 -0.488 0.000 1.128 58 I CA -1.515 59.581 61.300 -0.341 0.000 1.031 58 I CB 1.956 39.786 38.000 -0.282 0.000 1.235 58 I HN 0.347 nan 8.210 nan 0.000 0.423 59 E N 4.625 124.666 120.200 -0.264 0.000 1.985 59 E HA 0.138 4.488 4.350 0.000 0.000 0.268 59 E C -1.107 175.411 176.600 -0.137 0.000 1.219 59 E CA -0.372 55.916 56.400 -0.188 0.000 0.942 59 E CB 0.054 29.702 29.700 -0.087 0.000 1.045 59 E HN 0.433 nan 8.360 nan 0.000 0.413 60 Y N 3.314 123.579 120.300 -0.059 0.000 2.805 60 Y HA -0.004 4.546 4.550 0.000 0.000 0.337 60 Y C 0.642 176.492 175.900 -0.083 0.000 1.252 60 Y CA 0.534 58.554 58.100 -0.134 0.000 1.515 60 Y CB 0.131 38.514 38.460 -0.127 0.000 1.305 60 Y HN 0.556 nan 8.280 nan 0.000 0.600 61 H N -0.928 118.222 119.070 0.134 0.000 2.894 61 H HA 0.630 5.186 4.556 0.000 0.000 0.368 61 H C -1.027 174.311 175.328 0.016 0.000 1.181 61 H CA -1.234 54.843 56.048 0.048 0.000 1.146 61 H CB 1.119 30.892 29.762 0.019 0.000 1.839 61 H HN 0.417 nan 8.280 nan 0.000 0.557 62 E N 0.628 120.949 120.200 0.201 0.000 2.250 62 E HA 0.316 4.666 4.350 0.000 0.000 0.265 62 E C -0.741 175.970 176.600 0.184 0.000 1.033 62 E CA -0.836 55.628 56.400 0.107 0.000 0.888 62 E CB 2.070 31.792 29.700 0.037 0.000 1.151 62 E HN 0.602 nan 8.360 nan 0.000 0.412 63 K N 1.244 121.695 120.400 0.085 0.000 2.482 63 K HA 0.205 4.525 4.320 0.000 0.000 0.251 63 K C -0.768 175.827 176.600 -0.009 0.000 0.936 63 K CA -0.373 55.946 56.287 0.053 0.000 0.791 63 K CB 1.565 34.111 32.500 0.078 0.000 1.213 63 K HN 0.349 nan 8.250 nan 0.000 0.428 64 E N 1.839 122.026 120.200 -0.021 0.000 2.437 64 E HA -0.064 4.286 4.350 0.000 0.000 0.263 64 E C -0.639 175.922 176.600 -0.065 0.000 1.030 64 E CA 0.455 56.831 56.400 -0.039 0.000 0.934 64 E CB 0.740 30.422 29.700 -0.031 0.000 0.943 64 E HN 0.384 nan 8.360 nan 0.000 0.444 65 E N 2.252 122.397 120.200 -0.091 0.000 2.289 65 E HA 0.009 4.359 4.350 0.000 0.000 0.278 65 E C -0.560 175.939 176.600 -0.169 0.000 1.032 65 E CA -0.346 55.962 56.400 -0.152 0.000 0.854 65 E CB 0.694 30.297 29.700 -0.162 0.000 1.046 65 E HN 0.308 nan 8.360 nan 0.000 0.409 66 E N 3.691 123.721 120.200 -0.283 0.000 2.343 66 E HA 0.031 4.381 4.350 0.000 0.000 0.269 66 E C 1.313 177.763 176.600 -0.250 0.000 1.047 66 E CA -0.326 55.913 56.400 -0.268 0.000 0.874 66 E CB 1.014 30.396 29.700 -0.529 0.000 1.033 66 E HN 0.537 nan 8.360 nan 0.000 0.409 67 I N 1.938 122.505 120.570 -0.006 0.000 2.208 67 I HA -0.280 3.890 4.170 0.000 0.000 0.245 67 I C 2.363 178.583 176.117 0.172 0.000 1.097 67 I CA 1.443 62.800 61.300 0.095 0.000 1.363 67 I CB -1.023 37.113 38.000 0.228 0.000 1.051 67 I HN 0.750 nan 8.210 nan 0.000 0.413 68 W N 2.040 123.482 121.300 0.237 0.000 2.425 68 W HA -0.099 4.561 4.660 -0.000 0.000 0.277 68 W C 1.718 178.210 176.519 -0.045 0.000 1.231 68 W CA 0.559 57.995 57.345 0.152 0.000 1.248 68 W CB -1.102 28.314 29.460 -0.073 0.000 1.117 68 W HN 0.247 nan 8.180 nan 0.000 0.568 69 E N 1.233 120.862 120.200 -0.952 0.000 2.072 69 E HA -0.145 4.205 4.350 0.000 0.000 0.190 69 E C 2.417 178.489 176.600 -0.879 0.000 0.982 69 E CA 1.377 56.999 56.400 -1.296 0.000 0.803 69 E CB -0.415 28.454 29.700 -1.385 0.000 0.755 69 E HN 0.257 nan 8.360 nan 0.000 0.453 70 L N 1.394 122.330 121.223 -0.479 0.000 2.017 70 L HA -0.212 4.128 4.340 0.000 0.000 0.208 70 L C 2.107 178.938 176.870 -0.065 0.000 1.073 70 L CA 0.977 55.676 54.840 -0.236 0.000 0.745 70 L CB -0.389 41.592 42.059 -0.130 0.000 0.894 70 L HN 0.111 nan 8.230 nan 0.000 0.432 71 N N -0.921 117.778 118.700 -0.002 0.000 2.188 71 N HA -0.134 4.606 4.740 0.000 0.000 0.184 71 N C 1.843 177.426 175.510 0.121 0.000 1.018 71 N CA 1.735 54.842 53.050 0.096 0.000 0.858 71 N CB -0.486 38.110 38.487 0.182 0.000 0.989 71 N HN 0.286 nan 8.380 nan 0.000 0.426 72 T N 0.946 115.563 114.554 0.104 0.000 2.746 72 T HA -0.103 4.247 4.350 0.000 0.000 0.267 72 T C 1.630 176.459 174.700 0.216 0.000 1.039 72 T CA 0.694 62.908 62.100 0.191 0.000 1.142 72 T CB -0.405 68.602 68.868 0.232 0.000 0.866 72 T HN 0.181 nan 8.240 nan 0.000 0.444 73 F N 2.241 122.115 119.950 -0.127 0.000 2.102 73 F HA -0.021 4.506 4.527 0.000 0.000 0.298 73 F C 2.427 178.314 175.800 0.145 0.000 1.105 73 F CA 1.001 58.984 58.000 -0.028 0.000 1.239 73 F CB -0.735 38.133 39.000 -0.221 0.000 0.991 73 F HN 0.139 nan 8.300 nan 0.000 0.474 74 A N -0.778 122.088 122.820 0.077 0.000 1.933 74 A HA -0.152 4.168 4.320 0.000 0.000 0.218 74 A C 2.209 179.831 177.584 0.064 0.000 1.175 74 A CA 2.168 54.220 52.037 0.025 0.000 0.628 74 A CB -1.416 17.642 19.000 0.097 0.000 0.814 74 A HN 0.430 nan 8.150 nan 0.000 0.444 75 T N -0.813 113.812 114.554 0.120 0.000 2.746 75 T HA -0.180 4.170 4.350 0.000 0.000 0.267 75 T C 1.913 176.728 174.700 0.192 0.000 1.039 75 T CA 1.648 63.832 62.100 0.140 0.000 1.142 75 T CB -0.600 68.360 68.868 0.153 0.000 0.866 75 T HN 0.587 nan 8.240 nan 0.000 0.444 76 C N 1.401 120.875 119.300 0.291 0.000 2.446 76 C HA 0.008 4.468 4.460 0.000 0.000 0.277 76 C C 2.811 178.025 174.990 0.373 0.000 1.275 76 C CA 0.305 59.607 59.018 0.474 0.000 1.727 76 C CB -0.809 27.319 27.740 0.647 0.000 2.010 76 C HN 0.519 nan 8.230 nan 0.000 0.486 77 E N -0.233 120.036 120.200 0.116 0.000 2.152 77 E HA -0.132 4.218 4.350 0.000 0.000 0.192 77 E C 2.149 178.878 176.600 0.215 0.000 0.983 77 E CA 0.954 57.389 56.400 0.059 0.000 0.818 77 E CB -0.411 29.170 29.700 -0.198 0.000 0.758 77 E HN 0.667 nan 8.360 nan 0.000 0.467 78 C N 0.499 119.936 119.300 0.228 0.000 2.457 78 C HA 0.002 4.462 4.460 0.000 0.000 0.278 78 C C 2.794 177.902 174.990 0.197 0.000 1.309 78 C CA 0.146 59.348 59.018 0.306 0.000 1.735 78 C CB -1.001 26.863 27.740 0.206 0.000 1.992 78 C HN 0.359 nan 8.230 nan 0.000 0.493 79 L N 0.835 122.152 121.223 0.157 0.000 2.083 79 L HA -0.145 4.195 4.340 0.000 0.000 0.209 79 L C 2.812 179.797 176.870 0.192 0.000 1.083 79 L CA 1.572 56.424 54.840 0.021 0.000 0.752 79 L CB -0.596 41.345 42.059 -0.197 0.000 0.899 79 L HN 0.350 nan 8.230 nan 0.000 0.433 80 A N -0.717 122.377 122.820 0.458 0.000 1.872 80 A HA -0.242 4.078 4.320 0.000 0.000 0.214 80 A C 1.990 179.772 177.584 0.331 0.000 1.187 80 A CA 1.048 53.361 52.037 0.461 0.000 0.614 80 A CB -0.988 18.200 19.000 0.313 0.000 0.826 80 A HN 0.599 nan 8.150 nan 0.000 0.442 81 W N 1.412 122.766 121.300 0.090 0.000 2.318 81 W HA -0.166 4.494 4.660 -0.000 0.000 0.313 81 W C 1.253 177.790 176.519 0.031 0.000 1.221 81 W CA 1.901 59.272 57.345 0.045 0.000 1.266 81 W CB -0.269 29.206 29.460 0.025 0.000 1.150 81 W HN 0.146 nan 8.180 nan 0.000 0.496 82 R N 0.390 120.910 120.500 0.032 0.000 2.423 82 R HA 0.199 4.539 4.340 0.000 0.000 0.248 82 R C 1.511 177.772 176.300 -0.065 0.000 1.019 82 R CA 0.519 56.521 56.100 -0.164 0.000 1.119 82 R CB -1.214 28.908 30.300 -0.296 0.000 1.176 82 R HN 0.333 nan 8.270 nan 0.000 0.526 83 G N 0.186 109.019 108.800 0.055 0.000 2.168 83 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 83 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 83 G C 0.874 175.817 174.900 0.071 0.000 0.997 83 G CA 0.475 45.622 45.100 0.078 0.000 0.708 83 G HN 0.281 nan 8.290 nan 0.000 0.520 84 V N -1.204 118.715 119.914 0.009 0.000 2.548 84 V HA 0.247 4.367 4.120 0.000 0.000 0.249 84 V C 1.165 177.362 176.094 0.171 0.000 1.055 84 V CA 2.360 64.626 62.300 -0.057 0.000 1.065 84 V CB -0.628 30.967 31.823 -0.380 0.000 0.681 84 V HN 1.051 nan 8.190 nan 0.000 0.462 85 W N -1.382 119.954 121.300 0.061 0.000 2.989 85 W HA 0.582 5.242 4.660 0.000 0.000 0.344 85 W C -0.600 175.943 176.519 0.040 0.000 1.233 85 W CA -1.067 56.312 57.345 0.056 0.000 1.187 85 W CB -0.061 29.429 29.460 0.050 0.000 1.443 85 W HN -0.080 nan 8.180 nan 0.000 0.573 86 T N -1.793 112.861 114.554 0.166 0.000 2.936 86 T HA 0.617 4.967 4.350 0.000 0.000 0.282 86 T C 1.019 175.554 174.700 -0.275 0.000 1.003 86 T CA 0.083 62.177 62.100 -0.010 0.000 1.005 86 T CB 1.641 70.512 68.868 0.004 0.000 1.097 86 T HN 1.163 nan 8.240 nan 0.000 0.532 87 A N 0.281 122.954 122.820 -0.245 0.000 1.972 87 A HA -0.057 4.263 4.320 0.000 0.000 0.219 87 A C 2.272 179.651 177.584 -0.342 0.000 1.169 87 A CA 1.117 52.941 52.037 -0.355 0.000 0.635 87 A CB -0.855 18.028 19.000 -0.195 0.000 0.810 87 A HN 0.853 nan 8.150 nan 0.000 0.446 88 E N 0.145 120.222 120.200 -0.206 0.000 2.077 88 E HA -0.170 4.180 4.350 0.000 0.000 0.193 88 E C 1.928 178.420 176.600 -0.180 0.000 0.989 88 E CA 1.285 57.591 56.400 -0.156 0.000 0.800 88 E CB -0.313 29.338 29.700 -0.081 0.000 0.746 88 E HN 0.773 nan 8.360 nan 0.000 0.452 89 E N 0.266 120.360 120.200 -0.177 0.000 2.077 89 E HA -0.195 4.155 4.350 0.000 0.000 0.193 89 E C 2.235 178.685 176.600 -0.251 0.000 0.989 89 E CA 0.862 57.192 56.400 -0.117 0.000 0.800 89 E CB -0.111 29.607 29.700 0.030 0.000 0.746 89 E HN 0.084 nan 8.360 nan 0.000 0.452 90 R N 1.168 121.284 120.500 -0.641 0.000 2.073 90 R HA -0.121 4.219 4.340 0.000 0.000 0.234 90 R C 2.278 178.267 176.300 -0.518 0.000 1.134 90 R CA 1.321 56.847 56.100 -0.957 0.000 0.952 90 R CB 0.021 29.359 30.300 -1.604 0.000 0.850 90 R HN 0.033 nan 8.270 nan 0.000 0.433 91 R N 0.018 120.268 120.500 -0.418 0.000 2.091 91 R HA -0.132 4.208 4.340 0.000 0.000 0.238 91 R C 2.534 178.715 176.300 -0.198 0.000 1.136 91 R CA 1.372 57.307 56.100 -0.275 0.000 0.959 91 R CB -0.495 29.702 30.300 -0.172 0.000 0.856 91 R HN 0.207 nan 8.270 nan 0.000 0.437 92 R N 1.965 122.360 120.500 -0.175 0.000 2.073 92 R HA -0.138 4.202 4.340 0.000 0.000 0.234 92 R C 1.678 177.895 176.300 -0.138 0.000 1.134 92 R CA 1.761 57.766 56.100 -0.158 0.000 0.952 92 R CB -0.065 30.171 30.300 -0.108 0.000 0.850 92 R HN 0.201 nan 8.270 nan 0.000 0.433 93 K N 0.045 120.388 120.400 -0.096 0.000 2.103 93 K HA -0.129 4.191 4.320 0.000 0.000 0.204 93 K C 2.247 178.828 176.600 -0.031 0.000 1.052 93 K CA 1.308 57.579 56.287 -0.027 0.000 0.945 93 K CB -0.118 32.428 32.500 0.076 0.000 0.722 93 K HN 0.291 nan 8.250 nan 0.000 0.443 94 Q N 0.656 120.404 119.800 -0.087 0.000 2.123 94 Q HA -0.052 4.288 4.340 0.000 0.000 0.196 94 Q C 1.045 177.032 176.000 -0.021 0.000 0.958 94 Q CA 1.065 56.820 55.803 -0.079 0.000 0.841 94 Q CB 0.321 28.910 28.738 -0.249 0.000 0.915 94 Q HN 0.255 nan 8.270 nan 0.000 0.455 95 N N -1.142 117.519 118.700 -0.065 0.000 2.280 95 N HA 0.074 4.814 4.740 0.000 0.000 0.192 95 N C 0.673 176.009 175.510 -0.289 0.000 1.109 95 N CA 0.302 53.361 53.050 0.015 0.000 0.855 95 N CB 0.698 39.240 38.487 0.093 0.000 0.974 95 N HN 0.242 nan 8.380 nan 0.000 0.482 96 C N -0.698 118.432 119.300 -0.284 0.000 2.813 96 C HA 0.191 4.651 4.460 0.000 0.000 0.488 96 C C 1.858 176.732 174.990 -0.193 0.000 1.357 96 C CA -0.231 58.569 59.018 -0.363 0.000 2.587 96 C CB -0.116 27.347 27.740 -0.462 0.000 3.060 96 C HN 0.176 nan 8.230 nan 0.000 0.534 97 D N 2.373 122.697 120.400 -0.126 0.000 2.221 97 D HA -0.124 4.516 4.640 0.000 0.000 0.204 97 D C 2.117 178.404 176.300 -0.022 0.000 0.982 97 D CA 1.577 55.539 54.000 -0.063 0.000 0.857 97 D CB -0.340 40.440 40.800 -0.033 0.000 0.934 97 D HN 0.498 nan 8.370 nan 0.000 0.475 98 V N -2.481 117.436 119.914 0.005 0.000 2.867 98 V HA 0.142 4.262 4.120 0.000 0.000 0.260 98 V C 1.191 177.318 176.094 0.055 0.000 1.099 98 V CA 0.811 63.144 62.300 0.054 0.000 1.122 98 V CB -1.323 30.567 31.823 0.112 0.000 0.708 98 V HN 0.257 nan 8.190 nan 0.000 0.490 99 G N -0.313 108.499 108.800 0.021 0.000 2.712 99 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 99 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 99 G C -0.114 174.834 174.900 0.080 0.000 1.321 99 G CA 0.343 45.457 45.100 0.023 0.000 0.813 99 G HN 0.620 nan 8.290 nan 0.000 0.599 100 Q N -0.211 119.627 119.800 0.062 0.000 2.062 100 Q HA -0.120 4.220 4.340 0.000 0.000 0.209 100 Q C 2.794 178.881 176.000 0.145 0.000 0.996 100 Q CA 3.591 59.458 55.803 0.106 0.000 0.859 100 Q CB -0.701 28.077 28.738 0.066 0.000 0.920 100 Q HN 0.865 nan 8.270 nan 0.000 0.415 101 T N -0.475 114.141 114.554 0.103 0.000 2.643 101 T HA -0.116 4.234 4.350 0.000 0.000 0.264 101 T C 1.790 176.551 174.700 0.102 0.000 1.045 101 T CA 1.620 63.775 62.100 0.091 0.000 1.155 101 T CB -0.506 68.402 68.868 0.067 0.000 0.863 101 T HN 0.126 nan 8.240 nan 0.000 0.420 102 V N 0.454 120.433 119.914 0.109 0.000 2.343 102 V HA -0.156 3.964 4.120 0.000 0.000 0.247 102 V C 2.056 178.230 176.094 0.133 0.000 1.051 102 V CA 1.513 63.878 62.300 0.109 0.000 1.036 102 V CB -0.760 31.126 31.823 0.105 0.000 0.654 102 V HN 0.485 nan 8.190 nan 0.000 0.451 103 Y N 0.298 120.628 120.300 0.051 0.000 2.181 103 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 103 Y C 2.012 177.958 175.900 0.076 0.000 1.179 103 Y CA 1.858 59.993 58.100 0.058 0.000 1.179 103 Y CB -0.023 38.462 38.460 0.042 0.000 0.973 103 Y HN 0.186 nan 8.280 nan 0.000 0.519 104 L N -2.048 119.179 121.223 0.007 0.000 2.609 104 L HA 0.232 4.572 4.340 0.000 0.000 0.230 104 L C 2.339 179.208 176.870 -0.002 0.000 1.087 104 L CA 0.563 55.371 54.840 -0.053 0.000 0.874 104 L CB -0.129 41.956 42.059 0.043 0.000 1.114 104 L HN 0.210 nan 8.230 nan 0.000 0.488 105 G N -0.399 108.421 108.800 0.033 0.000 2.539 105 G HA2 0.056 4.016 3.960 0.000 0.000 0.215 105 G HA3 0.056 4.016 3.960 0.000 0.000 0.215 105 G C 0.891 175.820 174.900 0.049 0.000 1.141 105 G CA 0.075 45.201 45.100 0.043 0.000 0.806 105 G HN -0.060 nan 8.290 nan 0.000 0.533 106 M N 0.257 119.889 119.600 0.054 0.000 2.613 106 M HA 0.415 4.895 4.480 0.000 0.000 0.301 106 M C -2.479 173.881 176.300 0.100 0.000 1.205 106 M CA -2.247 53.102 55.300 0.082 0.000 0.950 106 M CB 1.042 33.700 32.600 0.097 0.000 1.585 106 M HN -0.218 nan 8.290 nan 0.000 0.490 107 P HA 0.140 nan 4.420 nan 0.000 0.276 107 P C 0.278 177.737 177.300 0.264 0.000 1.244 107 P CA -0.244 62.986 63.100 0.215 0.000 0.801 107 P CB 0.520 32.396 31.700 0.293 0.000 1.006 108 Y N 1.820 122.175 120.300 0.091 0.000 2.014 108 Y HA -0.348 4.202 4.550 0.000 0.000 0.272 108 Y C 1.736 177.770 175.900 0.223 0.000 1.164 108 Y CA 1.952 60.096 58.100 0.074 0.000 1.114 108 Y CB -1.083 37.333 38.460 -0.074 0.000 0.961 108 Y HN 0.311 nan 8.280 nan 0.000 0.489 109 Y N 0.530 120.981 120.300 0.251 0.000 2.497 109 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 109 Y C 2.532 178.697 175.900 0.442 0.000 1.137 109 Y CA 0.882 59.024 58.100 0.070 0.000 1.285 109 Y CB -0.905 37.402 38.460 -0.254 0.000 0.991 109 Y HN 0.316 nan 8.280 nan 0.000 0.556 110 G N -0.361 108.807 108.800 0.613 0.000 2.408 110 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 110 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 110 G C 1.830 176.943 174.900 0.355 0.000 1.150 110 G CA 0.456 45.847 45.100 0.486 0.000 0.776 110 G HN 0.295 nan 8.290 nan 0.000 0.542 111 R N -0.964 119.726 120.500 0.317 0.000 2.090 111 R HA -0.035 4.305 4.340 0.000 0.000 0.228 111 R C 2.344 178.820 176.300 0.295 0.000 1.110 111 R CA 1.019 57.262 56.100 0.239 0.000 0.973 111 R CB -0.314 30.083 30.300 0.161 0.000 0.869 111 R HN 0.440 nan 8.270 nan 0.000 0.440 112 W N 1.026 122.392 121.300 0.111 0.000 2.333 112 W HA -0.191 4.469 4.660 0.000 0.000 0.316 112 W C 2.072 178.752 176.519 0.268 0.000 1.215 112 W CA 0.821 58.271 57.345 0.175 0.000 1.278 112 W CB -0.822 28.795 29.460 0.261 0.000 1.154 112 W HN 0.069 nan 8.180 nan 0.000 0.486 113 L N 0.034 121.598 121.223 0.569 0.000 2.017 113 L HA -0.154 4.186 4.340 0.000 0.000 0.208 113 L C 2.179 179.208 176.870 0.265 0.000 1.073 113 L CA 1.870 56.954 54.840 0.405 0.000 0.745 113 L CB -1.252 41.037 42.059 0.382 0.000 0.894 113 L HN -0.006 nan 8.230 nan 0.000 0.432 114 L N -1.083 120.276 121.223 0.227 0.000 2.079 114 L HA -0.237 4.103 4.340 0.000 0.000 0.210 114 L C 2.255 179.222 176.870 0.162 0.000 1.081 114 L CA 1.843 56.776 54.840 0.156 0.000 0.752 114 L CB -0.949 41.192 42.059 0.136 0.000 0.896 114 L HN 0.311 nan 8.230 nan 0.000 0.433 115 T N -0.556 114.124 114.554 0.211 0.000 2.951 115 T HA -0.042 4.308 4.350 0.000 0.000 0.268 115 T C 1.983 176.848 174.700 0.275 0.000 1.073 115 T CA 0.963 63.205 62.100 0.237 0.000 1.134 115 T CB -0.094 68.915 68.868 0.235 0.000 0.884 115 T HN 0.426 nan 8.240 nan 0.000 0.479 116 A N 1.547 124.533 122.820 0.278 0.000 1.898 116 A HA 0.221 4.541 4.320 0.000 0.000 0.216 116 A C 2.619 180.201 177.584 -0.002 0.000 1.181 116 A CA 1.616 53.729 52.037 0.128 0.000 0.620 116 A CB -0.987 18.140 19.000 0.212 0.000 0.819 116 A HN 0.491 nan 8.150 nan 0.000 0.442 117 A N -0.455 122.403 122.820 0.063 0.000 1.969 117 A HA -0.082 4.238 4.320 0.000 0.000 0.218 117 A C 2.159 179.753 177.584 0.017 0.000 1.169 117 A CA 1.894 53.951 52.037 0.033 0.000 0.635 117 A CB -0.384 18.649 19.000 0.054 0.000 0.810 117 A HN 0.452 nan 8.150 nan 0.000 0.445 118 R N -0.290 120.238 120.500 0.046 0.000 2.066 118 R HA -0.063 4.277 4.340 0.000 0.000 0.232 118 R C 1.774 178.085 176.300 0.018 0.000 1.131 118 R CA 1.649 57.776 56.100 0.045 0.000 0.955 118 R CB -0.731 29.621 30.300 0.087 0.000 0.851 118 R HN 0.423 nan 8.270 nan 0.000 0.432 119 I N 0.346 120.905 120.570 -0.018 0.000 2.286 119 I HA -0.186 3.984 4.170 0.000 0.000 0.248 119 I C 1.628 177.720 176.117 -0.042 0.000 1.115 119 I CA 1.370 62.625 61.300 -0.075 0.000 1.392 119 I CB -0.124 37.618 38.000 -0.431 0.000 1.065 119 I HN 0.234 nan 8.210 nan 0.000 0.418 120 L N -1.101 120.094 121.223 -0.045 0.000 2.046 120 L HA -0.200 4.140 4.340 0.000 0.000 0.208 120 L C 2.444 179.335 176.870 0.035 0.000 1.077 120 L CA 1.050 55.928 54.840 0.064 0.000 0.747 120 L CB -0.776 41.289 42.059 0.010 0.000 0.896 120 L HN 0.106 nan 8.230 nan 0.000 0.432 121 V N -0.764 119.141 119.914 -0.015 0.000 2.346 121 V HA -0.195 3.925 4.120 0.000 0.000 0.244 121 V C 2.071 178.124 176.094 -0.069 0.000 1.037 121 V CA 1.521 63.794 62.300 -0.046 0.000 1.029 121 V CB -0.425 31.370 31.823 -0.046 0.000 0.663 121 V HN 0.365 nan 8.190 nan 0.000 0.454 122 D N 0.440 120.811 120.400 -0.049 0.000 2.144 122 D HA -0.143 4.497 4.640 0.000 0.000 0.199 122 D C 1.915 178.147 176.300 -0.113 0.000 0.984 122 D CA 1.242 55.209 54.000 -0.055 0.000 0.834 122 D CB -0.111 40.683 40.800 -0.010 0.000 0.955 122 D HN 0.393 nan 8.370 nan 0.000 0.465 123 K N 0.357 120.653 120.400 -0.174 0.000 2.437 123 K HA 0.093 4.413 4.320 0.000 0.000 0.198 123 K C -0.025 176.198 176.600 -0.629 0.000 1.024 123 K CA -0.050 56.010 56.287 -0.379 0.000 1.148 123 K CB 0.387 32.647 32.500 -0.399 0.000 0.860 123 K HN 0.078 nan 8.250 nan 0.000 0.515 124 Q N -0.971 118.610 119.800 -0.365 0.000 2.475 124 Q HA -0.214 4.126 4.340 0.000 0.000 0.280 124 Q C 0.024 175.846 176.000 -0.296 0.000 1.234 124 Q CA 0.343 55.974 55.803 -0.288 0.000 0.873 124 Q CB -1.609 26.987 28.738 -0.237 0.000 1.256 124 Q HN 0.307 nan 8.270 nan 0.000 0.475 125 F N -0.601 119.310 119.950 -0.066 0.000 2.615 125 F HA 0.088 4.615 4.527 0.000 0.000 0.297 125 F C 1.351 177.114 175.800 -0.063 0.000 1.124 125 F CA 0.810 58.769 58.000 -0.068 0.000 1.451 125 F CB 0.668 39.615 39.000 -0.089 0.000 1.103 125 F HN 0.164 nan 8.300 nan 0.000 0.569 126 V N -3.276 116.683 119.914 0.075 0.000 3.012 126 V HA 0.641 4.761 4.120 0.000 0.000 0.307 126 V C -0.242 175.835 176.094 -0.028 0.000 1.166 126 V CA -0.887 61.426 62.300 0.021 0.000 0.974 126 V CB 1.183 33.017 31.823 0.019 0.000 1.040 126 V HN 0.035 nan 8.190 nan 0.000 0.428 127 T N 0.941 115.469 114.554 -0.042 0.000 2.899 127 T HA 0.475 4.825 4.350 0.000 0.000 0.284 127 T C 0.886 175.521 174.700 -0.108 0.000 1.004 127 T CA 0.116 62.175 62.100 -0.070 0.000 1.043 127 T CB 1.477 70.309 68.868 -0.060 0.000 1.013 127 T HN 1.108 nan 8.240 nan 0.000 0.518 128 L N 1.567 122.697 121.223 -0.156 0.000 2.191 128 L HA 0.012 4.352 4.340 0.000 0.000 0.212 128 L C 2.522 179.151 176.870 -0.402 0.000 1.103 128 L CA 1.973 56.634 54.840 -0.298 0.000 0.769 128 L CB -1.392 40.470 42.059 -0.329 0.000 0.908 128 L HN 0.964 nan 8.230 nan 0.000 0.438 129 T N -0.636 113.790 114.554 -0.213 0.000 2.746 129 T HA -0.173 4.177 4.350 0.000 0.000 0.267 129 T C 1.675 176.347 174.700 -0.046 0.000 1.039 129 T CA 1.718 63.757 62.100 -0.103 0.000 1.142 129 T CB -0.187 68.658 68.868 -0.038 0.000 0.866 129 T HN 0.480 nan 8.240 nan 0.000 0.444 130 E N 0.478 120.648 120.200 -0.050 0.000 2.110 130 E HA -0.086 4.264 4.350 0.000 0.000 0.193 130 E C 2.117 178.712 176.600 -0.008 0.000 0.988 130 E CA 0.677 57.066 56.400 -0.018 0.000 0.804 130 E CB -0.201 29.489 29.700 -0.017 0.000 0.745 130 E HN 0.231 nan 8.360 nan 0.000 0.458 131 L N 0.543 121.741 121.223 -0.041 0.000 2.027 131 L HA -0.152 4.188 4.340 0.000 0.000 0.206 131 L C 1.943 178.862 176.870 0.082 0.000 1.074 131 L CA 1.968 56.805 54.840 -0.005 0.000 0.745 131 L CB -0.584 41.448 42.059 -0.044 0.000 0.898 131 L HN 0.148 nan 8.230 nan 0.000 0.433 132 H N -0.779 118.290 119.070 -0.001 0.000 2.352 132 H HA -0.138 4.418 4.556 0.000 0.000 0.299 132 H C 1.827 177.153 175.328 -0.003 0.000 1.097 132 H CA 1.136 57.182 56.048 -0.003 0.000 1.311 132 H CB 0.099 29.859 29.762 -0.003 0.000 1.377 132 H HN 0.421 nan 8.280 nan 0.000 0.504 133 N N 0.769 119.546 118.700 0.127 0.000 2.120 133 N HA -0.133 4.607 4.740 0.000 0.000 0.188 133 N C 1.906 177.443 175.510 0.046 0.000 1.024 133 N CA 0.936 54.025 53.050 0.066 0.000 0.852 133 N CB -0.183 38.329 38.487 0.043 0.000 1.003 133 N HN 0.210 nan 8.380 nan 0.000 0.424 134 K N 1.463 121.889 120.400 0.043 0.000 2.097 134 K HA 0.076 4.396 4.320 0.000 0.000 0.206 134 K C 1.865 178.483 176.600 0.030 0.000 1.049 134 K CA 0.799 57.105 56.287 0.031 0.000 0.933 134 K CB -0.422 32.094 32.500 0.027 0.000 0.717 134 K HN 0.163 nan 8.250 nan 0.000 0.442 135 I N -0.133 120.461 120.570 0.040 0.000 2.226 135 I HA -0.266 3.904 4.170 0.000 0.000 0.245 135 I C 2.010 178.133 176.117 0.010 0.000 1.100 135 I CA 0.964 62.278 61.300 0.023 0.000 1.374 135 I CB -0.235 37.783 38.000 0.030 0.000 1.057 135 I HN -0.051 nan 8.210 nan 0.000 0.413 136 V N 0.687 120.609 119.914 0.015 0.000 2.295 136 V HA -0.310 3.810 4.120 0.000 0.000 0.246 136 V C 2.506 178.604 176.094 0.007 0.000 1.049 136 V CA 2.109 64.412 62.300 0.005 0.000 1.024 136 V CB -0.655 31.173 31.823 0.009 0.000 0.648 136 V HN 0.491 nan 8.190 nan 0.000 0.447 137 E N -0.418 119.790 120.200 0.013 0.000 2.085 137 E HA -0.258 4.092 4.350 0.000 0.000 0.194 137 E C 2.312 178.919 176.600 0.013 0.000 0.994 137 E CA 1.580 57.988 56.400 0.013 0.000 0.801 137 E CB -0.059 29.651 29.700 0.016 0.000 0.743 137 E HN 0.380 nan 8.360 nan 0.000 0.453 138 M N 0.271 119.879 119.600 0.013 0.000 2.086 138 M HA -0.137 4.343 4.480 0.000 0.000 0.261 138 M C 2.255 178.559 176.300 0.007 0.000 1.067 138 M CA 1.514 56.822 55.300 0.014 0.000 1.116 138 M CB -1.051 31.556 32.600 0.012 0.000 1.348 138 M HN 0.092 nan 8.290 nan 0.000 0.407 139 R N 0.211 120.709 120.500 -0.003 0.000 2.073 139 R HA -0.144 4.196 4.340 0.000 0.000 0.234 139 R C 2.138 178.437 176.300 -0.002 0.000 1.134 139 R CA 1.468 57.563 56.100 -0.008 0.000 0.952 139 R CB -0.337 29.953 30.300 -0.015 0.000 0.850 139 R HN 0.548 nan 8.270 nan 0.000 0.433 140 E N 0.175 120.376 120.200 0.001 0.000 2.110 140 E HA -0.208 4.142 4.350 0.000 0.000 0.193 140 E C 2.091 178.694 176.600 0.006 0.000 0.988 140 E CA 0.755 57.156 56.400 0.003 0.000 0.804 140 E CB -0.123 29.579 29.700 0.004 0.000 0.745 140 E HN 0.242 nan 8.360 nan 0.000 0.458 141 R N 0.945 121.452 120.500 0.010 0.000 2.091 141 R HA -0.155 4.185 4.340 0.000 0.000 0.238 141 R C 2.232 178.542 176.300 0.016 0.000 1.136 141 R CA 1.262 57.371 56.100 0.015 0.000 0.959 141 R CB -0.111 30.202 30.300 0.021 0.000 0.856 141 R HN 0.036 nan 8.270 nan 0.000 0.437 142 V N 0.755 120.678 119.914 0.015 0.000 2.307 142 V HA -0.177 3.943 4.120 0.000 0.000 0.245 142 V C 2.476 178.576 176.094 0.010 0.000 1.045 142 V CA 1.836 64.146 62.300 0.016 0.000 1.024 142 V CB -0.682 31.148 31.823 0.011 0.000 0.651 142 V HN 0.541 nan 8.190 nan 0.000 0.449 143 A N 0.895 123.718 122.820 0.005 0.000 1.908 143 A HA -0.223 4.097 4.320 0.000 0.000 0.218 143 A C 2.460 180.047 177.584 0.005 0.000 1.181 143 A CA 2.367 54.406 52.037 0.003 0.000 0.627 143 A CB -0.820 18.180 19.000 -0.000 0.000 0.818 143 A HN 0.700 nan 8.150 nan 0.000 0.445 144 S N -1.606 114.098 115.700 0.006 0.000 2.555 144 S HA 0.310 4.780 4.470 0.000 0.000 0.230 144 S C 1.425 176.029 174.600 0.008 0.000 0.978 144 S CA 1.121 59.325 58.200 0.006 0.000 0.934 144 S CB -0.602 62.602 63.200 0.006 0.000 0.766 144 S HN 2.033 nan 8.310 nan 0.000 0.533 145 G N 1.072 109.877 108.800 0.010 0.000 2.147 145 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 145 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 145 G C 0.384 175.292 174.900 0.013 0.000 1.005 145 G CA 0.336 45.443 45.100 0.011 0.000 0.713 145 G HN 0.597 nan 8.290 nan 0.000 0.515 146 Q N -0.255 119.553 119.800 0.014 0.000 2.403 146 Q HA 0.420 4.760 4.340 0.000 0.000 0.203 146 Q C 1.540 177.551 176.000 0.019 0.000 0.932 146 Q CA 0.431 56.242 55.803 0.014 0.000 0.945 146 Q CB 0.443 29.189 28.738 0.013 0.000 1.045 146 Q HN 1.740 nan 8.270 nan 0.000 0.511 147 G N 1.356 110.170 108.800 0.024 0.000 2.795 147 G HA2 -0.197 3.763 3.960 0.000 0.000 0.664 147 G HA3 -0.197 3.763 3.960 0.000 0.000 0.664 147 G C -1.169 173.759 174.900 0.046 0.000 1.381 147 G CA -0.735 44.384 45.100 0.033 0.000 0.853 147 G HN 0.163 nan 8.290 nan 0.000 0.545 148 L N 2.193 123.457 121.223 0.068 0.000 2.534 148 L HA 0.568 4.908 4.340 0.000 0.000 0.259 148 L C 1.286 178.228 176.870 0.120 0.000 1.108 148 L CA 1.494 56.398 54.840 0.107 0.000 0.905 148 L CB 0.144 42.286 42.059 0.137 0.000 1.138 148 L HN 2.836 nan 8.230 nan 0.000 0.475 149 G N 4.718 113.545 108.800 0.046 0.000 2.602 149 G HA2 -0.354 3.606 3.960 0.000 0.000 0.306 149 G HA3 -0.354 3.606 3.960 0.000 0.000 0.306 149 G C 0.582 175.413 174.900 -0.116 0.000 1.301 149 G CA 0.731 45.803 45.100 -0.046 0.000 0.974 149 G HN 0.844 nan 8.290 nan 0.000 0.547 150 E N -0.119 119.901 120.200 -0.300 0.000 2.502 150 E HA 0.170 4.520 4.350 0.000 0.000 0.194 150 E C 1.668 178.126 176.600 -0.237 0.000 1.062 150 E CA 0.930 57.170 56.400 -0.267 0.000 0.867 150 E CB -0.021 29.501 29.700 -0.297 0.000 0.888 150 E HN 0.651 nan 8.360 nan 0.000 0.510 151 Y N 0.874 121.197 120.300 0.038 0.000 2.314 151 Y HA 0.227 4.777 4.550 0.000 0.000 0.294 151 Y C 0.771 176.689 175.900 0.030 0.000 1.119 151 Y CA 0.097 58.223 58.100 0.043 0.000 1.179 151 Y CB 0.363 38.851 38.460 0.048 0.000 1.025 151 Y HN 0.071 nan 8.280 nan 0.000 0.541 152 L N 1.839 123.155 121.223 0.154 0.000 2.516 152 L HA 0.530 4.870 4.340 0.000 0.000 0.267 152 L C -3.017 173.884 176.870 0.052 0.000 0.957 152 L CA -2.275 52.621 54.840 0.094 0.000 0.860 152 L CB 1.783 43.898 42.059 0.093 0.000 1.265 152 L HN -0.283 nan 8.230 nan 0.000 0.403 153 P HA 0.364 nan 4.420 nan 0.000 0.274 153 P C -2.611 174.701 177.300 0.020 0.000 1.231 153 P CA -1.045 62.067 63.100 0.020 0.000 0.790 153 P CB 0.019 31.727 31.700 0.014 0.000 0.951 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.108 63.100 0.014 0.000 0.800 154 P CB 0.000 31.706 31.700 0.010 0.000 0.726