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 1q9c_1_I DATA FIRST_RESID 6 DATA SEQUENCE LPYEFFSEEN APKWRGLLVP ALKKVQGQVH PTLESNDDAL QYVEELILQL DATA SEQUENCE LNXLCQAQPR SASDVEERVQ KSFPHPIDKW AIADAQSAIE KRKRRNPLSL DATA SEQUENCE PVEKIHPLLK EVLGYKIDHQ VSVYIVAVLE YISADILKLA GNYVRNIRHY DATA SEQUENCE EITKQDIKVA XCADKVLXDX FHQDVEDI 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.889 176.870 0.031 0.000 1.165 6 L CA 0.000 54.853 54.840 0.021 0.000 0.813 6 L CB 0.000 42.065 42.059 0.010 0.000 0.961 7 P HA 0.055 nan 4.420 nan 0.000 0.265 7 P C -0.867 176.463 177.300 0.050 0.000 1.187 7 P CA -0.060 63.071 63.100 0.052 0.000 0.766 7 P CB 0.209 31.938 31.700 0.049 0.000 0.820 8 Y N 1.693 121.932 120.300 -0.102 0.000 2.683 8 Y HA 0.038 4.588 4.550 -0.000 0.000 0.340 8 Y C 0.756 176.537 175.900 -0.199 0.000 1.245 8 Y CA 0.164 58.138 58.100 -0.210 0.000 1.485 8 Y CB 0.454 38.672 38.460 -0.402 0.000 1.328 8 Y HN 0.349 nan 8.280 nan 0.000 0.603 9 E N 4.823 124.588 120.200 -0.725 0.000 2.121 9 E HA 0.227 4.577 4.350 -0.000 0.000 0.255 9 E C -0.336 175.926 176.600 -0.563 0.000 0.906 9 E CA -0.118 56.033 56.400 -0.416 0.000 0.745 9 E CB -0.206 29.338 29.700 -0.259 0.000 1.155 9 E HN 0.618 nan 8.360 nan 0.000 0.424 10 F N 2.300 122.058 119.950 -0.320 0.000 2.102 10 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 10 F C 0.820 176.349 175.800 -0.453 0.000 1.105 10 F CA 0.999 58.692 58.000 -0.511 0.000 1.239 10 F CB 0.074 38.651 39.000 -0.704 0.000 0.991 10 F HN 0.444 nan 8.300 nan 0.000 0.474 11 F N 0.510 120.564 119.950 0.172 0.000 2.550 11 F HA 0.273 4.800 4.527 -0.000 0.000 0.312 11 F C 0.434 176.275 175.800 0.070 0.000 1.256 11 F CA -0.925 57.162 58.000 0.145 0.000 1.182 11 F CB -0.382 38.693 39.000 0.124 0.000 1.383 11 F HN -0.272 nan 8.300 nan 0.000 0.541 12 S N -1.863 113.906 115.700 0.116 0.000 2.638 12 S HA 0.329 4.799 4.470 -0.000 0.000 0.298 12 S C 1.026 175.661 174.600 0.058 0.000 1.111 12 S CA -0.826 57.408 58.200 0.057 0.000 1.027 12 S CB 1.531 64.711 63.200 -0.033 0.000 1.064 12 S HN 0.476 nan 8.310 nan 0.000 0.525 13 E N 0.454 120.681 120.200 0.045 0.000 2.284 13 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 13 E C 1.549 178.164 176.600 0.026 0.000 1.008 13 E CA 1.566 57.990 56.400 0.040 0.000 0.829 13 E CB -0.009 29.707 29.700 0.027 0.000 0.744 13 E HN 0.862 nan 8.360 nan 0.000 0.491 14 E N 0.058 120.263 120.200 0.009 0.000 2.162 14 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 14 E C 1.585 178.185 176.600 -0.000 0.000 0.953 14 E CA 0.230 56.629 56.400 -0.002 0.000 0.849 14 E CB 0.356 30.046 29.700 -0.017 0.000 0.810 14 E HN 0.113 nan 8.360 nan 0.000 0.470 15 N N 0.443 119.143 118.700 -0.000 0.000 2.356 15 N HA 0.063 4.803 4.740 -0.000 0.000 0.178 15 N C 1.543 177.118 175.510 0.108 0.000 1.075 15 N CA 0.715 53.792 53.050 0.045 0.000 0.889 15 N CB 0.416 38.915 38.487 0.021 0.000 0.999 15 N HN 0.129 nan 8.380 nan 0.000 0.464 16 A N 2.457 125.336 122.820 0.098 0.000 1.903 16 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 16 A C -0.400 177.242 177.584 0.097 0.000 1.191 16 A CA 1.562 53.678 52.037 0.132 0.000 0.638 16 A CB -1.579 17.532 19.000 0.186 0.000 0.823 16 A HN 0.164 nan 8.150 nan 0.000 0.451 17 P HA -0.109 nan 4.420 nan 0.000 0.229 17 P C 1.040 178.307 177.300 -0.056 0.000 1.150 17 P CA 1.023 64.131 63.100 0.014 0.000 0.765 17 P CB 0.103 31.804 31.700 0.003 0.000 0.783 18 K N -2.726 117.594 120.400 -0.134 0.000 2.308 18 K HA 0.077 4.397 4.320 -0.000 0.000 0.197 18 K C 1.349 177.630 176.600 -0.532 0.000 1.049 18 K CA 0.884 56.941 56.287 -0.382 0.000 0.991 18 K CB -0.223 31.945 32.500 -0.554 0.000 0.836 18 K HN 0.331 nan 8.250 nan 0.000 0.500 19 W N 1.189 122.470 121.300 -0.033 0.000 2.871 19 W HA 0.236 4.896 4.660 -0.000 0.000 0.267 19 W C 0.347 176.859 176.519 -0.011 0.000 1.180 19 W CA -0.647 56.669 57.345 -0.049 0.000 1.463 19 W CB 0.238 29.602 29.460 -0.159 0.000 0.966 19 W HN -0.303 nan 8.180 nan 0.000 0.605 20 R N 1.605 122.238 120.500 0.222 0.000 2.488 20 R HA 0.178 4.517 4.340 -0.000 0.000 0.317 20 R C 1.165 177.587 176.300 0.204 0.000 0.941 20 R CA 1.223 57.501 56.100 0.297 0.000 1.076 20 R CB -0.509 29.949 30.300 0.264 0.000 0.917 20 R HN 0.316 nan 8.270 nan 0.000 0.407 21 G N 2.751 111.682 108.800 0.219 0.000 2.179 21 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 21 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 21 G C 0.502 175.474 174.900 0.121 0.000 1.010 21 G CA 0.346 45.535 45.100 0.148 0.000 0.736 21 G HN 0.571 nan 8.290 nan 0.000 0.513 22 L N -0.710 120.601 121.223 0.146 0.000 2.240 22 L HA 0.376 4.716 4.340 -0.000 0.000 0.211 22 L C 2.292 179.233 176.870 0.118 0.000 1.106 22 L CA 1.959 56.867 54.840 0.113 0.000 0.793 22 L CB -0.109 42.027 42.059 0.129 0.000 0.927 22 L HN 0.385 nan 8.230 nan 0.000 0.446 23 L N -2.821 118.485 121.223 0.139 0.000 2.575 23 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 23 L C 2.164 179.087 176.870 0.087 0.000 1.075 23 L CA -0.094 54.814 54.840 0.113 0.000 0.867 23 L CB -0.141 41.989 42.059 0.120 0.000 1.097 23 L HN -0.068 nan 8.230 nan 0.000 0.485 24 V N 1.285 121.255 119.914 0.092 0.000 2.278 24 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 24 V C -0.109 176.021 176.094 0.060 0.000 1.062 24 V CA 2.328 64.673 62.300 0.075 0.000 1.038 24 V CB -1.609 30.262 31.823 0.081 0.000 0.646 24 V HN 0.327 nan 8.190 nan 0.000 0.447 25 P HA -0.165 nan 4.420 nan 0.000 0.216 25 P C 1.618 178.944 177.300 0.043 0.000 1.150 25 P CA 2.076 65.204 63.100 0.046 0.000 0.843 25 P CB -0.116 31.610 31.700 0.044 0.000 0.787 26 A N -0.791 122.058 122.820 0.048 0.000 1.855 26 A HA -0.088 4.232 4.320 -0.000 0.000 0.213 26 A C 2.171 179.779 177.584 0.039 0.000 1.195 26 A CA 1.023 53.086 52.037 0.044 0.000 0.610 26 A CB -1.544 17.486 19.000 0.051 0.000 0.837 26 A HN 0.060 nan 8.150 nan 0.000 0.444 27 L N -0.189 121.060 121.223 0.042 0.000 2.089 27 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 27 L C 2.638 179.529 176.870 0.034 0.000 1.079 27 L CA 2.075 56.936 54.840 0.035 0.000 0.758 27 L CB -0.432 41.649 42.059 0.037 0.000 0.891 27 L HN 0.516 nan 8.230 nan 0.000 0.433 28 K N 0.761 121.183 120.400 0.038 0.000 2.057 28 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 28 K C 2.255 178.873 176.600 0.031 0.000 1.049 28 K CA 1.595 57.904 56.287 0.036 0.000 0.931 28 K CB -0.028 32.494 32.500 0.037 0.000 0.714 28 K HN 0.131 nan 8.250 nan 0.000 0.440 29 K N 0.443 120.860 120.400 0.028 0.000 2.097 29 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 29 K C 1.851 178.461 176.600 0.016 0.000 1.049 29 K CA 1.341 57.641 56.287 0.022 0.000 0.933 29 K CB 0.070 32.583 32.500 0.022 0.000 0.717 29 K HN 0.021 nan 8.250 nan 0.000 0.442 30 V N 1.469 121.393 119.914 0.016 0.000 2.237 30 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 30 V C 2.569 178.666 176.094 0.005 0.000 1.046 30 V CA 2.148 64.451 62.300 0.005 0.000 1.007 30 V CB -0.695 31.130 31.823 0.004 0.000 0.638 30 V HN 0.501 nan 8.190 nan 0.000 0.445 31 Q N 0.128 119.942 119.800 0.024 0.000 2.197 31 Q HA -0.209 4.131 4.340 -0.000 0.000 0.207 31 Q C 2.148 178.179 176.000 0.051 0.000 0.984 31 Q CA 1.996 57.829 55.803 0.050 0.000 0.869 31 Q CB -0.440 28.336 28.738 0.064 0.000 0.906 31 Q HN 0.700 nan 8.270 nan 0.000 0.426 32 G N 0.144 108.963 108.800 0.032 0.000 2.402 32 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 32 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 32 G C 1.165 176.068 174.900 0.004 0.000 1.162 32 G CA 0.635 45.751 45.100 0.026 0.000 0.777 32 G HN 0.425 nan 8.290 nan 0.000 0.539 33 Q N -0.181 119.612 119.800 -0.011 0.000 2.167 33 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 33 Q C 2.731 178.687 176.000 -0.073 0.000 0.970 33 Q CA 1.064 56.847 55.803 -0.033 0.000 0.855 33 Q CB -0.058 28.661 28.738 -0.030 0.000 0.911 33 Q HN 0.427 nan 8.270 nan 0.000 0.438 34 V N -0.249 119.608 119.914 -0.095 0.000 2.331 34 V HA -0.102 4.018 4.120 -0.000 0.000 0.242 34 V C 0.742 176.610 176.094 -0.378 0.000 1.034 34 V CA 1.149 63.311 62.300 -0.229 0.000 1.027 34 V CB -0.104 31.597 31.823 -0.204 0.000 0.667 34 V HN 0.351 nan 8.190 nan 0.000 0.457 35 H N -0.340 118.726 119.070 -0.006 0.000 2.675 35 H HA 0.286 4.842 4.556 -0.000 0.000 0.258 35 H C -2.000 173.328 175.328 0.000 0.000 1.271 35 H CA -1.738 54.310 56.048 -0.000 0.000 1.462 35 H CB 1.378 31.147 29.762 0.011 0.000 1.467 35 H HN 0.234 nan 8.280 nan 0.000 0.501 36 P HA -0.087 nan 4.420 nan 0.000 0.220 36 P C 1.346 178.669 177.300 0.038 0.000 1.148 36 P CA 1.155 64.278 63.100 0.040 0.000 0.803 36 P CB 0.464 32.171 31.700 0.011 0.000 0.782 37 T N -1.002 113.581 114.554 0.049 0.000 3.043 37 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 37 T C 0.768 175.482 174.700 0.023 0.000 1.094 37 T CA 0.395 62.500 62.100 0.008 0.000 1.127 37 T CB -0.306 68.549 68.868 -0.021 0.000 0.905 37 T HN 0.006 nan 8.240 nan 0.000 0.490 38 L N 1.935 123.197 121.223 0.066 0.000 2.350 38 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 38 L C 0.273 177.182 176.870 0.066 0.000 1.099 38 L CA -0.598 54.283 54.840 0.068 0.000 0.808 38 L CB 0.958 43.039 42.059 0.036 0.000 1.149 38 L HN 0.114 nan 8.230 nan 0.000 0.442 39 E N 1.102 121.343 120.200 0.067 0.000 2.277 39 E HA 0.262 4.612 4.350 -0.000 0.000 0.274 39 E C -0.552 176.079 176.600 0.052 0.000 1.022 39 E CA -0.538 55.896 56.400 0.055 0.000 0.853 39 E CB 1.564 31.297 29.700 0.054 0.000 1.086 39 E HN 0.619 nan 8.360 nan 0.000 0.397 40 S N 2.103 117.831 115.700 0.047 0.000 2.525 40 S HA 0.347 4.817 4.470 -0.000 0.000 0.278 40 S C -0.280 174.345 174.600 0.042 0.000 1.234 40 S CA -0.966 57.261 58.200 0.046 0.000 1.058 40 S CB 0.667 63.894 63.200 0.045 0.000 0.983 40 S HN 0.358 nan 8.310 nan 0.000 0.495 41 N N 2.225 120.950 118.700 0.042 0.000 2.476 41 N HA 0.299 5.039 4.740 -0.000 0.000 0.257 41 N C 0.162 175.698 175.510 0.043 0.000 0.970 41 N CA -0.547 52.526 53.050 0.038 0.000 0.938 41 N CB 1.256 39.763 38.487 0.033 0.000 1.144 41 N HN 0.560 nan 8.380 nan 0.000 0.500 42 D N 0.895 121.320 120.400 0.042 0.000 2.149 42 D HA -0.249 4.391 4.640 -0.000 0.000 0.194 42 D C 1.076 177.407 176.300 0.052 0.000 1.001 42 D CA 1.401 55.429 54.000 0.048 0.000 0.849 42 D CB 0.146 40.972 40.800 0.044 0.000 0.939 42 D HN 0.628 nan 8.370 nan 0.000 0.449 43 D N 0.388 120.813 120.400 0.041 0.000 2.133 43 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 43 D C 1.942 178.275 176.300 0.056 0.000 0.997 43 D CA 1.898 55.920 54.000 0.036 0.000 0.840 43 D CB -0.023 40.786 40.800 0.014 0.000 0.947 43 D HN 0.154 nan 8.370 nan 0.000 0.452 44 A N -0.196 122.659 122.820 0.058 0.000 1.898 44 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 44 A C 2.418 180.079 177.584 0.128 0.000 1.183 44 A CA 0.752 52.845 52.037 0.094 0.000 0.622 44 A CB -0.752 18.287 19.000 0.065 0.000 0.824 44 A HN 0.331 nan 8.150 nan 0.000 0.444 45 L N -0.501 120.773 121.223 0.085 0.000 2.043 45 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 45 L C 2.852 179.767 176.870 0.075 0.000 1.075 45 L CA 1.737 56.619 54.840 0.070 0.000 0.752 45 L CB -0.688 41.407 42.059 0.060 0.000 0.891 45 L HN 0.499 nan 8.230 nan 0.000 0.432 46 Q N -1.283 118.571 119.800 0.090 0.000 2.170 46 Q HA -0.245 4.095 4.340 -0.000 0.000 0.203 46 Q C 2.100 178.154 176.000 0.091 0.000 0.976 46 Q CA 1.621 57.480 55.803 0.095 0.000 0.858 46 Q CB -0.238 28.555 28.738 0.091 0.000 0.907 46 Q HN 0.476 nan 8.270 nan 0.000 0.433 47 Y N 0.912 121.199 120.300 -0.023 0.000 2.181 47 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 47 Y C 2.010 177.879 175.900 -0.052 0.000 1.146 47 Y CA 1.069 59.138 58.100 -0.052 0.000 1.164 47 Y CB -0.366 38.060 38.460 -0.056 0.000 0.982 47 Y HN -0.172 nan 8.280 nan 0.000 0.515 48 V N 1.019 120.834 119.914 -0.166 0.000 2.332 48 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 48 V C 2.431 178.414 176.094 -0.186 0.000 1.055 48 V CA 2.274 64.420 62.300 -0.257 0.000 1.038 48 V CB -0.811 30.953 31.823 -0.098 0.000 0.651 48 V HN 0.520 nan 8.190 nan 0.000 0.450 49 E N 0.289 120.452 120.200 -0.061 0.000 2.070 49 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 49 E C 2.151 178.747 176.600 -0.007 0.000 1.004 49 E CA 1.977 58.384 56.400 0.012 0.000 0.805 49 E CB -0.132 29.632 29.700 0.107 0.000 0.744 49 E HN 0.741 nan 8.360 nan 0.000 0.451 50 E N 0.388 120.558 120.200 -0.050 0.000 2.058 50 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 50 E C 2.373 178.890 176.600 -0.137 0.000 0.997 50 E CA 1.366 57.718 56.400 -0.081 0.000 0.801 50 E CB -0.151 29.429 29.700 -0.200 0.000 0.746 50 E HN 0.371 nan 8.360 nan 0.000 0.450 51 L N 0.731 121.806 121.223 -0.247 0.000 2.017 51 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 51 L C 2.499 179.394 176.870 0.041 0.000 1.073 51 L CA 0.589 55.349 54.840 -0.132 0.000 0.745 51 L CB -0.459 41.347 42.059 -0.421 0.000 0.894 51 L HN 0.183 nan 8.230 nan 0.000 0.432 52 I N 0.203 120.748 120.570 -0.041 0.000 2.163 52 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 52 I C 2.582 178.644 176.117 -0.092 0.000 1.085 52 I CA 1.703 63.006 61.300 0.005 0.000 1.347 52 I CB -0.979 37.017 38.000 -0.005 0.000 1.044 52 I HN 0.268 nan 8.210 nan 0.000 0.408 53 L N 0.023 121.106 121.223 -0.233 0.000 2.127 53 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 53 L C 2.606 179.067 176.870 -0.682 0.000 1.089 53 L CA 1.119 55.577 54.840 -0.637 0.000 0.757 53 L CB -0.525 40.977 42.059 -0.930 0.000 0.899 53 L HN 0.291 nan 8.230 nan 0.000 0.434 54 Q N 0.418 120.020 119.800 -0.329 0.000 2.079 54 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 54 Q C 2.015 177.944 176.000 -0.118 0.000 0.974 54 Q CA 1.536 57.233 55.803 -0.176 0.000 0.840 54 Q CB -0.348 28.352 28.738 -0.063 0.000 0.898 54 Q HN 0.364 nan 8.270 nan 0.000 0.430 55 L N -0.191 120.979 121.223 -0.089 0.000 2.131 55 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 55 L C 1.919 178.788 176.870 -0.002 0.000 1.092 55 L CA 1.347 56.146 54.840 -0.068 0.000 0.759 55 L CB -0.757 41.314 42.059 0.019 0.000 0.903 55 L HN 0.413 nan 8.230 nan 0.000 0.435 56 L N -0.181 121.021 121.223 -0.036 0.000 2.046 56 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 56 L C 1.505 178.428 176.870 0.088 0.000 1.077 56 L CA 1.192 56.047 54.840 0.025 0.000 0.747 56 L CB -0.886 41.155 42.059 -0.029 0.000 0.896 56 L HN 0.377 nan 8.230 nan 0.000 0.432 60 C N 0.689 120.031 119.300 0.071 0.000 2.446 60 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 60 C C 2.392 177.417 174.990 0.059 0.000 1.366 60 C CA 0.759 59.808 59.018 0.052 0.000 1.763 60 C CB -0.545 27.200 27.740 0.008 0.000 1.929 60 C HN 0.467 nan 8.230 nan 0.000 0.509 61 Q N 0.512 120.347 119.800 0.058 0.000 2.508 61 Q HA -0.044 4.296 4.340 -0.000 0.000 0.214 61 Q C 2.017 178.053 176.000 0.060 0.000 0.979 61 Q CA 1.169 57.005 55.803 0.055 0.000 0.911 61 Q CB -0.100 28.665 28.738 0.045 0.000 0.969 61 Q HN 0.753 nan 8.270 nan 0.000 0.504 62 A N 0.062 122.923 122.820 0.068 0.000 2.308 62 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 62 A C 0.160 177.794 177.584 0.082 0.000 1.216 62 A CA -0.186 51.889 52.037 0.064 0.000 0.864 62 A CB 0.200 19.236 19.000 0.059 0.000 0.902 62 A HN 0.352 nan 8.150 nan 0.000 0.499 63 Q N -1.134 118.741 119.800 0.125 0.000 2.439 63 Q HA -0.148 4.192 4.340 -0.000 0.000 0.325 63 Q C -2.244 173.879 176.000 0.205 0.000 1.372 63 Q CA 0.210 56.150 55.803 0.229 0.000 0.909 63 Q CB -1.790 27.065 28.738 0.194 0.000 1.167 63 Q HN 0.446 nan 8.270 nan 0.000 0.418 64 P HA -0.029 nan 4.420 nan 0.000 0.267 64 P C 0.111 177.498 177.300 0.145 0.000 1.205 64 P CA 0.378 63.546 63.100 0.114 0.000 0.765 64 P CB 0.628 32.385 31.700 0.096 0.000 0.828 65 R N 0.893 121.402 120.500 0.014 0.000 2.476 65 R HA 0.209 4.549 4.340 -0.000 0.000 0.276 65 R C 0.154 176.439 176.300 -0.024 0.000 0.941 65 R CA 0.166 56.244 56.100 -0.037 0.000 1.088 65 R CB 0.481 30.667 30.300 -0.189 0.000 1.216 65 R HN 0.589 nan 8.270 nan 0.000 0.533 66 S N -2.126 113.552 115.700 -0.037 0.000 2.570 66 S HA 0.492 4.962 4.470 -0.000 0.000 0.270 66 S C 0.548 175.072 174.600 -0.128 0.000 1.149 66 S CA -0.452 57.706 58.200 -0.071 0.000 0.837 66 S CB 1.828 64.979 63.200 -0.082 0.000 1.124 66 S HN -0.010 nan 8.310 nan 0.000 0.465 67 A N 1.838 124.548 122.820 -0.185 0.000 1.948 67 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 67 A C 2.136 179.406 177.584 -0.523 0.000 1.177 67 A CA 2.322 54.131 52.037 -0.379 0.000 0.636 67 A CB -1.493 17.297 19.000 -0.348 0.000 0.815 67 A HN 0.930 nan 8.150 nan 0.000 0.449 68 S N -0.080 115.432 115.700 -0.313 0.000 2.383 68 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 68 S C 1.609 176.095 174.600 -0.189 0.000 1.026 68 S CA 1.261 59.310 58.200 -0.252 0.000 0.981 68 S CB -0.404 62.704 63.200 -0.153 0.000 0.818 68 S HN 0.603 nan 8.310 nan 0.000 0.472 69 D N 1.337 121.652 120.400 -0.142 0.000 2.104 69 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 69 D C 2.025 178.290 176.300 -0.058 0.000 0.994 69 D CA 0.853 54.805 54.000 -0.079 0.000 0.830 69 D CB -0.538 40.233 40.800 -0.048 0.000 0.959 69 D HN 0.187 nan 8.370 nan 0.000 0.452 70 V N 0.859 120.731 119.914 -0.070 0.000 2.392 70 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 70 V C 2.400 178.530 176.094 0.061 0.000 1.059 70 V CA 1.882 64.201 62.300 0.031 0.000 1.051 70 V CB -0.508 31.406 31.823 0.152 0.000 0.658 70 V HN 0.265 nan 8.190 nan 0.000 0.455 71 E N 0.210 120.393 120.200 -0.028 0.000 2.110 71 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 71 E C 2.179 178.770 176.600 -0.015 0.000 0.988 71 E CA 1.495 57.915 56.400 0.033 0.000 0.804 71 E CB -0.086 29.577 29.700 -0.062 0.000 0.745 71 E HN 0.706 nan 8.360 nan 0.000 0.458 72 E N -0.184 119.995 120.200 -0.034 0.000 2.204 72 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 72 E C 2.123 178.722 176.600 -0.002 0.000 0.989 72 E CA 0.585 56.971 56.400 -0.022 0.000 0.824 72 E CB 0.039 29.723 29.700 -0.027 0.000 0.756 72 E HN 0.018 nan 8.360 nan 0.000 0.477 73 R N 0.828 121.333 120.500 0.010 0.000 2.057 73 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 73 R C 2.124 178.457 176.300 0.056 0.000 1.136 73 R CA 1.175 57.299 56.100 0.040 0.000 0.952 73 R CB -0.794 29.540 30.300 0.058 0.000 0.848 73 R HN -0.020 nan 8.270 nan 0.000 0.430 74 V N 1.229 121.123 119.914 -0.034 0.000 2.392 74 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 74 V C 2.398 178.473 176.094 -0.032 0.000 1.059 74 V CA 2.214 64.393 62.300 -0.202 0.000 1.051 74 V CB -0.635 30.809 31.823 -0.632 0.000 0.658 74 V HN 0.504 nan 8.190 nan 0.000 0.455 75 Q N -0.464 119.317 119.800 -0.031 0.000 2.437 75 Q HA -0.158 4.182 4.340 -0.000 0.000 0.210 75 Q C 1.871 177.890 176.000 0.032 0.000 0.972 75 Q CA 1.189 56.989 55.803 -0.005 0.000 0.903 75 Q CB 0.116 28.841 28.738 -0.022 0.000 0.967 75 Q HN 0.614 nan 8.270 nan 0.000 0.486 76 K N -1.792 118.643 120.400 0.058 0.000 2.412 76 K HA 0.193 4.513 4.320 -0.000 0.000 0.202 76 K C 1.379 178.031 176.600 0.087 0.000 1.102 76 K CA 0.282 56.603 56.287 0.057 0.000 1.027 76 K CB 0.894 33.416 32.500 0.037 0.000 0.931 76 K HN -0.041 nan 8.250 nan 0.000 0.557 77 S N 0.408 116.204 115.700 0.160 0.000 2.655 77 S HA 0.193 4.663 4.470 -0.000 0.000 0.231 77 S C 0.247 174.953 174.600 0.177 0.000 1.044 77 S CA -0.187 58.110 58.200 0.162 0.000 0.910 77 S CB 0.005 63.328 63.200 0.206 0.000 0.833 77 S HN 0.027 nan 8.310 nan 0.000 0.581 78 F N 3.461 123.411 119.950 -0.001 0.000 2.608 78 F HA 0.228 4.755 4.527 -0.000 0.000 0.380 78 F C -2.175 173.639 175.800 0.023 0.000 1.083 78 F CA -2.039 55.969 58.000 0.013 0.000 1.266 78 F CB -0.559 38.451 39.000 0.017 0.000 1.076 78 F HN 0.054 nan 8.300 nan 0.000 0.574 79 P HA 0.032 nan 4.420 nan 0.000 0.273 79 P C -0.831 176.557 177.300 0.147 0.000 1.250 79 P CA -0.126 63.039 63.100 0.109 0.000 0.793 79 P CB 0.392 32.132 31.700 0.067 0.000 1.011 80 H N 1.998 121.075 119.070 0.011 0.000 2.562 80 H HA 0.194 4.750 4.556 -0.000 0.000 0.352 80 H C -1.489 173.838 175.328 -0.001 0.000 1.125 80 H CA -1.698 54.324 56.048 -0.043 0.000 1.379 80 H CB 0.595 30.326 29.762 -0.053 0.000 1.464 80 H HN 0.263 nan 8.280 nan 0.000 0.563 81 P HA -0.063 nan 4.420 nan 0.000 0.228 81 P C 1.619 178.598 177.300 -0.535 0.000 1.166 81 P CA 0.304 62.907 63.100 -0.829 0.000 0.812 81 P CB 0.624 32.151 31.700 -0.288 0.000 0.857 82 I N 3.082 123.645 120.570 -0.011 0.000 2.181 82 I HA -0.292 3.878 4.170 -0.000 0.000 0.247 82 I C 2.068 178.284 176.117 0.165 0.000 1.081 82 I CA 2.055 63.512 61.300 0.261 0.000 1.340 82 I CB -0.755 37.453 38.000 0.348 0.000 1.036 82 I HN 0.016 nan 8.210 nan 0.000 0.417 83 D N 0.108 120.580 120.400 0.119 0.000 2.097 83 D HA -0.294 4.346 4.640 -0.000 0.000 0.195 83 D C 2.086 178.298 176.300 -0.146 0.000 0.989 83 D CA 1.627 55.668 54.000 0.068 0.000 0.827 83 D CB -0.614 40.256 40.800 0.117 0.000 0.966 83 D HN 0.436 nan 8.370 nan 0.000 0.456 84 K N 0.344 120.586 120.400 -0.263 0.000 1.973 84 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 84 K C 2.495 178.927 176.600 -0.281 0.000 1.047 84 K CA 1.559 57.623 56.287 -0.373 0.000 0.937 84 K CB -0.427 31.654 32.500 -0.699 0.000 0.721 84 K HN 0.277 nan 8.250 nan 0.000 0.440 85 W N 0.715 121.902 121.300 -0.187 0.000 2.321 85 W HA -0.247 4.413 4.660 -0.000 0.000 0.306 85 W C 2.387 178.482 176.519 -0.707 0.000 1.217 85 W CA 0.238 57.372 57.345 -0.352 0.000 1.257 85 W CB -0.324 28.984 29.460 -0.254 0.000 1.145 85 W HN 0.304 nan 8.180 nan 0.000 0.509 86 A N 1.205 123.672 122.820 -0.588 0.000 1.849 86 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 86 A C 1.811 179.137 177.584 -0.431 0.000 1.202 86 A CA 2.159 53.796 52.037 -0.666 0.000 0.629 86 A CB -1.173 17.571 19.000 -0.426 0.000 0.834 86 A HN 0.308 nan 8.150 nan 0.000 0.447 87 I N -0.181 120.204 120.570 -0.308 0.000 2.248 87 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 87 I C 2.941 178.992 176.117 -0.109 0.000 1.107 87 I CA 1.126 62.322 61.300 -0.173 0.000 1.373 87 I CB -0.478 37.481 38.000 -0.069 0.000 1.055 87 I HN 0.397 nan 8.210 nan 0.000 0.418 88 A N 0.478 123.245 122.820 -0.088 0.000 1.877 88 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 88 A C 2.057 179.611 177.584 -0.051 0.000 1.186 88 A CA 2.285 54.315 52.037 -0.011 0.000 0.620 88 A CB -0.648 18.409 19.000 0.095 0.000 0.822 88 A HN 0.406 nan 8.150 nan 0.000 0.443 89 D N -0.279 120.041 120.400 -0.132 0.000 2.084 89 D HA -0.040 4.600 4.640 -0.000 0.000 0.194 89 D C 2.198 178.413 176.300 -0.141 0.000 0.990 89 D CA 1.778 55.715 54.000 -0.105 0.000 0.826 89 D CB -0.363 40.376 40.800 -0.102 0.000 0.971 89 D HN 0.303 nan 8.370 nan 0.000 0.453 90 A N 0.166 122.805 122.820 -0.301 0.000 1.865 90 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 90 A C 2.213 179.656 177.584 -0.235 0.000 1.191 90 A CA 2.389 54.106 52.037 -0.533 0.000 0.623 90 A CB -1.036 17.147 19.000 -1.362 0.000 0.826 90 A HN 0.329 nan 8.150 nan 0.000 0.444 91 Q N 0.051 119.850 119.800 -0.001 0.000 2.002 91 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 91 Q C 2.312 178.364 176.000 0.088 0.000 0.988 91 Q CA 2.476 58.404 55.803 0.209 0.000 0.843 91 Q CB -0.692 28.138 28.738 0.154 0.000 0.908 91 Q HN 0.572 nan 8.270 nan 0.000 0.420 92 S N -0.930 114.789 115.700 0.032 0.000 2.402 92 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 92 S C 1.775 176.387 174.600 0.020 0.000 1.030 92 S CA 1.397 59.611 58.200 0.022 0.000 1.003 92 S CB -0.546 62.660 63.200 0.010 0.000 0.813 92 S HN 0.551 nan 8.310 nan 0.000 0.477 93 A N 2.087 124.912 122.820 0.008 0.000 1.855 93 A HA 0.035 4.354 4.320 -0.000 0.000 0.215 93 A C 2.115 179.716 177.584 0.030 0.000 1.191 93 A CA 1.422 53.463 52.037 0.007 0.000 0.613 93 A CB -0.925 18.059 19.000 -0.027 0.000 0.829 93 A HN 0.850 nan 8.150 nan 0.000 0.442 94 I N -2.862 117.746 120.570 0.063 0.000 3.083 94 I HA -0.068 4.102 4.170 -0.000 0.000 0.273 94 I C 1.320 177.464 176.117 0.046 0.000 1.297 94 I CA 1.558 62.896 61.300 0.063 0.000 1.452 94 I CB -0.359 37.703 38.000 0.103 0.000 1.078 94 I HN 0.325 nan 8.210 nan 0.000 0.484 95 E N 1.672 121.898 120.200 0.043 0.000 2.340 95 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 95 E C 0.605 177.221 176.600 0.027 0.000 0.996 95 E CA 0.008 56.427 56.400 0.032 0.000 0.869 95 E CB 0.199 29.917 29.700 0.031 0.000 0.835 95 E HN 0.435 nan 8.360 nan 0.000 0.493 96 K N 1.157 121.574 120.400 0.027 0.000 3.338 96 K HA -0.169 4.151 4.320 -0.000 0.000 0.292 96 K C -0.743 175.869 176.600 0.020 0.000 1.268 96 K CA 0.129 56.431 56.287 0.025 0.000 0.853 96 K CB -0.821 31.695 32.500 0.027 0.000 1.342 96 K HN 0.035 nan 8.250 nan 0.000 0.501 97 R N 1.501 122.012 120.500 0.019 0.000 2.531 97 R HA 0.207 4.547 4.340 -0.000 0.000 0.273 97 R C 0.097 176.404 176.300 0.013 0.000 1.070 97 R CA -0.493 55.616 56.100 0.015 0.000 1.112 97 R CB 0.542 30.851 30.300 0.015 0.000 1.049 97 R HN 0.100 nan 8.270 nan 0.000 0.508 98 K N 2.346 122.752 120.400 0.010 0.000 2.559 98 K HA -0.070 4.250 4.320 -0.000 0.000 0.279 98 K C -0.037 176.566 176.600 0.006 0.000 0.967 98 K CA 0.966 57.257 56.287 0.007 0.000 1.000 98 K CB 0.360 32.863 32.500 0.005 0.000 0.890 98 K HN 0.409 nan 8.250 nan 0.000 0.501 99 R N 1.580 122.083 120.500 0.005 0.000 2.651 99 R HA 0.218 4.558 4.340 -0.000 0.000 0.278 99 R C 0.623 176.923 176.300 -0.001 0.000 1.010 99 R CA -0.869 55.233 56.100 0.003 0.000 0.896 99 R CB 1.610 31.916 30.300 0.009 0.000 1.211 99 R HN 0.507 nan 8.270 nan 0.000 0.456 100 R N 0.756 121.252 120.500 -0.006 0.000 2.073 100 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 100 R C 0.068 176.363 176.300 -0.009 0.000 1.134 100 R CA 1.076 57.170 56.100 -0.011 0.000 0.952 100 R CB 0.005 30.293 30.300 -0.020 0.000 0.850 100 R HN 0.434 nan 8.270 nan 0.000 0.433 101 N N 1.398 120.094 118.700 -0.007 0.000 2.626 101 N HA 0.262 5.002 4.740 -0.000 0.000 0.242 101 N C -2.617 172.895 175.510 0.004 0.000 1.005 101 N CA -1.371 51.676 53.050 -0.005 0.000 0.905 101 N CB 1.611 40.090 38.487 -0.012 0.000 1.128 101 N HN -0.053 nan 8.380 nan 0.000 0.512 102 P HA -0.012 nan 4.420 nan 0.000 0.265 102 P C 0.104 177.415 177.300 0.018 0.000 1.187 102 P CA -0.268 62.841 63.100 0.014 0.000 0.766 102 P CB 0.609 32.319 31.700 0.015 0.000 0.820 103 L N 2.157 123.393 121.223 0.022 0.000 2.605 103 L HA -0.115 4.225 4.340 -0.000 0.000 0.296 103 L C 1.502 178.389 176.870 0.029 0.000 1.255 103 L CA 1.384 56.239 54.840 0.026 0.000 0.879 103 L CB -0.465 41.611 42.059 0.028 0.000 1.124 103 L HN 0.421 nan 8.230 nan 0.000 0.507 104 S N 1.305 117.023 115.700 0.031 0.000 2.514 104 S HA 0.304 4.774 4.470 -0.000 0.000 0.223 104 S C 0.524 175.150 174.600 0.043 0.000 1.046 104 S CA -0.390 57.830 58.200 0.033 0.000 0.914 104 S CB 0.060 63.277 63.200 0.028 0.000 0.807 104 S HN 0.347 nan 8.310 nan 0.000 0.497 105 L N 3.524 124.777 121.223 0.049 0.000 2.540 105 L HA 0.116 4.456 4.340 -0.000 0.000 0.276 105 L C -2.415 174.496 176.870 0.068 0.000 1.212 105 L CA -1.200 53.679 54.840 0.064 0.000 0.893 105 L CB -0.298 41.803 42.059 0.071 0.000 1.138 105 L HN -0.005 nan 8.230 nan 0.000 0.491 106 P HA 0.014 nan 4.420 nan 0.000 0.244 106 P C 0.997 178.352 177.300 0.092 0.000 1.723 106 P CA -0.048 63.095 63.100 0.072 0.000 1.110 106 P CB 0.147 31.883 31.700 0.060 0.000 1.972 107 V N 2.294 122.267 119.914 0.098 0.000 2.219 107 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 107 V C 2.151 178.351 176.094 0.177 0.000 1.053 107 V CA 1.877 64.251 62.300 0.124 0.000 1.009 107 V CB -1.035 30.851 31.823 0.104 0.000 0.636 107 V HN 0.413 nan 8.190 nan 0.000 0.445 108 E N -0.446 119.859 120.200 0.175 0.000 2.339 108 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 108 E C 2.135 178.803 176.600 0.113 0.000 1.015 108 E CA 1.182 57.688 56.400 0.178 0.000 0.841 108 E CB -0.111 29.656 29.700 0.111 0.000 0.754 108 E HN 0.607 nan 8.360 nan 0.000 0.508 109 K N -0.249 120.202 120.400 0.085 0.000 2.214 109 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 109 K C 2.057 178.675 176.600 0.032 0.000 1.049 109 K CA 0.225 56.529 56.287 0.027 0.000 0.978 109 K CB 0.265 32.769 32.500 0.007 0.000 0.842 109 K HN 0.050 nan 8.250 nan 0.000 0.474 110 I N 1.007 121.638 120.570 0.101 0.000 2.252 110 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 110 I C 2.575 178.811 176.117 0.200 0.000 1.102 110 I CA 1.293 62.687 61.300 0.157 0.000 1.385 110 I CB -0.446 37.678 38.000 0.207 0.000 1.064 110 I HN 0.339 nan 8.210 nan 0.000 0.414 111 H N 2.104 121.231 119.070 0.094 0.000 2.252 111 H HA -0.203 4.353 4.556 -0.000 0.000 0.292 111 H C -0.577 174.790 175.328 0.064 0.000 1.082 111 H CA 2.132 58.241 56.048 0.102 0.000 1.229 111 H CB -0.988 28.876 29.762 0.170 0.000 1.353 111 H HN 0.104 nan 8.280 nan 0.000 0.488 112 P HA -0.161 nan 4.420 nan 0.000 0.217 112 P C 1.509 178.754 177.300 -0.092 0.000 1.148 112 P CA 1.358 64.334 63.100 -0.208 0.000 0.828 112 P CB -0.108 31.485 31.700 -0.179 0.000 0.783 113 L N -1.980 119.217 121.223 -0.044 0.000 2.240 113 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 113 L C 2.284 179.189 176.870 0.059 0.000 1.106 113 L CA 0.718 55.535 54.840 -0.039 0.000 0.793 113 L CB -0.712 41.231 42.059 -0.193 0.000 0.927 113 L HN -0.014 nan 8.230 nan 0.000 0.446 114 L N -0.111 121.177 121.223 0.108 0.000 2.131 114 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 114 L C 2.491 179.318 176.870 -0.072 0.000 1.092 114 L CA 1.316 56.190 54.840 0.056 0.000 0.759 114 L CB -0.453 41.680 42.059 0.123 0.000 0.903 114 L HN 0.243 nan 8.230 nan 0.000 0.435 115 K N 0.086 120.462 120.400 -0.039 0.000 2.209 115 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 115 K C 1.753 178.266 176.600 -0.145 0.000 1.048 115 K CA 1.184 57.417 56.287 -0.090 0.000 0.940 115 K CB -0.021 32.456 32.500 -0.038 0.000 0.729 115 K HN 0.461 nan 8.250 nan 0.000 0.451 116 E N 0.134 120.253 120.200 -0.134 0.000 2.318 116 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 116 E C 1.753 178.176 176.600 -0.295 0.000 0.998 116 E CA 0.413 56.736 56.400 -0.129 0.000 0.859 116 E CB 0.360 30.035 29.700 -0.042 0.000 0.812 116 E HN 0.028 nan 8.360 nan 0.000 0.492 117 V N 1.112 120.731 119.914 -0.491 0.000 2.535 117 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 117 V C 2.048 177.868 176.094 -0.457 0.000 1.045 117 V CA 1.065 62.859 62.300 -0.842 0.000 1.058 117 V CB -0.153 31.196 31.823 -0.790 0.000 0.689 117 V HN 0.221 nan 8.190 nan 0.000 0.461 118 L N 0.082 121.049 121.223 -0.426 0.000 2.168 118 L HA 0.313 4.653 4.340 -0.000 0.000 0.203 118 L C 1.971 178.516 176.870 -0.541 0.000 1.078 118 L CA 1.237 55.728 54.840 -0.582 0.000 0.780 118 L CB -0.484 40.956 42.059 -1.032 0.000 0.939 118 L HN 0.517 nan 8.230 nan 0.000 0.451 119 G N -0.658 107.900 108.800 -0.402 0.000 2.176 119 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.232 119 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.232 119 G C -0.039 174.823 174.900 -0.064 0.000 0.986 119 G CA 0.144 45.144 45.100 -0.168 0.000 0.643 119 G HN 0.386 nan 8.290 nan 0.000 0.522 120 Y N -1.048 119.255 120.300 0.005 0.000 2.553 120 Y HA 0.787 5.337 4.550 -0.000 0.000 0.347 120 Y C -0.008 175.904 175.900 0.022 0.000 1.019 120 Y CA -2.551 55.556 58.100 0.012 0.000 1.032 120 Y CB 0.775 39.241 38.460 0.010 0.000 1.284 120 Y HN 0.062 nan 8.280 nan 0.000 0.466 121 K N 3.078 123.638 120.400 0.267 0.000 2.472 121 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 121 K C -0.768 175.996 176.600 0.273 0.000 1.028 121 K CA 0.265 56.670 56.287 0.197 0.000 1.045 121 K CB 0.617 33.196 32.500 0.131 0.000 0.902 121 K HN 0.805 nan 8.250 nan 0.000 0.478 122 I N 1.683 122.394 120.570 0.234 0.000 2.493 122 I HA 0.168 4.338 4.170 -0.000 0.000 0.298 122 I C -0.384 175.846 176.117 0.189 0.000 0.998 122 I CA -0.764 60.672 61.300 0.226 0.000 1.137 122 I CB 1.534 39.652 38.000 0.197 0.000 1.310 122 I HN 0.548 nan 8.210 nan 0.000 0.445 123 D N 4.797 125.264 120.400 0.112 0.000 2.351 123 D HA 0.010 4.650 4.640 -0.000 0.000 0.251 123 D C 0.874 177.169 176.300 -0.008 0.000 1.137 123 D CA 0.341 54.388 54.000 0.079 0.000 0.879 123 D CB 1.142 41.966 40.800 0.041 0.000 1.181 123 D HN 0.653 nan 8.370 nan 0.000 0.448 124 H N 3.028 122.015 119.070 -0.139 0.000 2.292 124 H HA -0.243 4.313 4.556 -0.000 0.000 0.292 124 H C 1.804 176.991 175.328 -0.236 0.000 1.100 124 H CA 2.745 58.552 56.048 -0.401 0.000 1.238 124 H CB 0.146 29.816 29.762 -0.154 0.000 1.355 124 H HN 0.547 nan 8.280 nan 0.000 0.484 125 Q N -0.274 119.426 119.800 -0.166 0.000 2.112 125 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 125 Q C 2.329 178.247 176.000 -0.136 0.000 0.987 125 Q CA 2.273 57.979 55.803 -0.162 0.000 0.858 125 Q CB -0.075 28.633 28.738 -0.051 0.000 0.905 125 Q HN 0.464 nan 8.270 nan 0.000 0.420 126 V N 0.221 120.071 119.914 -0.106 0.000 2.343 126 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 126 V C 2.306 178.383 176.094 -0.028 0.000 1.051 126 V CA 1.929 64.202 62.300 -0.046 0.000 1.036 126 V CB -0.647 31.168 31.823 -0.014 0.000 0.654 126 V HN 0.325 nan 8.190 nan 0.000 0.451 127 S N 0.078 115.692 115.700 -0.144 0.000 2.356 127 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 127 S C 2.069 176.600 174.600 -0.115 0.000 1.032 127 S CA 1.558 59.683 58.200 -0.125 0.000 1.005 127 S CB -0.314 62.728 63.200 -0.264 0.000 0.867 127 S HN 0.387 nan 8.310 nan 0.000 0.449 128 V N 0.712 120.475 119.914 -0.252 0.000 2.282 128 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 128 V C 1.952 178.022 176.094 -0.040 0.000 1.057 128 V CA 2.070 64.263 62.300 -0.178 0.000 1.032 128 V CB -0.842 30.825 31.823 -0.259 0.000 0.645 128 V HN 0.500 nan 8.190 nan 0.000 0.447 129 Y N 0.420 120.649 120.300 -0.119 0.000 2.097 129 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 129 Y C 2.314 178.184 175.900 -0.051 0.000 1.152 129 Y CA 1.943 59.997 58.100 -0.076 0.000 1.136 129 Y CB -0.252 38.162 38.460 -0.077 0.000 0.975 129 Y HN 0.151 nan 8.280 nan 0.000 0.498 130 I N -1.113 119.525 120.570 0.113 0.000 2.099 130 I HA -0.359 3.811 4.170 -0.000 0.000 0.239 130 I C 2.195 178.319 176.117 0.011 0.000 1.066 130 I CA 1.646 62.983 61.300 0.062 0.000 1.324 130 I CB -0.779 37.276 38.000 0.093 0.000 1.037 130 I HN 0.062 nan 8.210 nan 0.000 0.401 131 V N 1.186 121.112 119.914 0.021 0.000 2.469 131 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 131 V C 2.666 178.763 176.094 0.005 0.000 1.064 131 V CA 1.893 64.213 62.300 0.033 0.000 1.066 131 V CB -1.160 30.688 31.823 0.041 0.000 0.667 131 V HN 0.522 nan 8.190 nan 0.000 0.461 132 A N -0.210 122.576 122.820 -0.057 0.000 1.930 132 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 132 A C 2.356 179.894 177.584 -0.076 0.000 1.175 132 A CA 1.880 53.866 52.037 -0.086 0.000 0.627 132 A CB -0.490 18.400 19.000 -0.183 0.000 0.815 132 A HN 0.367 nan 8.150 nan 0.000 0.443 133 V N 0.076 119.908 119.914 -0.136 0.000 2.453 133 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 133 V C 2.497 178.659 176.094 0.113 0.000 1.048 133 V CA 1.603 63.855 62.300 -0.079 0.000 1.049 133 V CB -0.747 30.972 31.823 -0.172 0.000 0.672 133 V HN 0.549 nan 8.190 nan 0.000 0.457 134 L N 0.004 121.284 121.223 0.096 0.000 2.083 134 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 134 L C 2.580 179.524 176.870 0.123 0.000 1.083 134 L CA 2.044 56.961 54.840 0.128 0.000 0.752 134 L CB -0.479 41.637 42.059 0.095 0.000 0.899 134 L HN 0.426 nan 8.230 nan 0.000 0.433 135 E N -0.509 119.750 120.200 0.099 0.000 2.072 135 E HA -0.267 4.083 4.350 -0.000 0.000 0.190 135 E C 2.187 178.843 176.600 0.093 0.000 0.982 135 E CA 0.944 57.392 56.400 0.080 0.000 0.803 135 E CB -0.186 29.550 29.700 0.061 0.000 0.755 135 E HN 0.377 nan 8.360 nan 0.000 0.453 136 Y N 0.954 121.277 120.300 0.039 0.000 2.114 136 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 136 Y C 1.908 177.867 175.900 0.099 0.000 1.165 136 Y CA 1.829 59.965 58.100 0.060 0.000 1.148 136 Y CB -0.112 38.387 38.460 0.066 0.000 0.972 136 Y HN 0.140 nan 8.280 nan 0.000 0.504 137 I N -0.730 119.971 120.570 0.219 0.000 2.315 137 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 137 I C 2.407 178.535 176.117 0.018 0.000 1.117 137 I CA 1.449 62.847 61.300 0.163 0.000 1.404 137 I CB -1.548 36.639 38.000 0.313 0.000 1.071 137 I HN 0.208 nan 8.210 nan 0.000 0.419 138 S N 1.368 117.082 115.700 0.023 0.000 2.353 138 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 138 S C 2.228 176.794 174.600 -0.058 0.000 1.035 138 S CA 1.581 59.770 58.200 -0.018 0.000 1.025 138 S CB -0.380 62.826 63.200 0.009 0.000 0.902 138 S HN 0.557 nan 8.310 nan 0.000 0.440 139 A N 1.071 123.839 122.820 -0.086 0.000 2.015 139 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 139 A C 1.837 179.325 177.584 -0.161 0.000 1.163 139 A CA 1.773 53.739 52.037 -0.119 0.000 0.646 139 A CB -0.641 18.271 19.000 -0.147 0.000 0.806 139 A HN 0.483 nan 8.150 nan 0.000 0.448 140 D N -0.127 120.140 120.400 -0.221 0.000 2.144 140 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 140 D C 1.734 177.979 176.300 -0.093 0.000 0.978 140 D CA 1.179 55.062 54.000 -0.194 0.000 0.833 140 D CB -0.154 40.528 40.800 -0.198 0.000 0.961 140 D HN 0.490 nan 8.370 nan 0.000 0.470 141 I N -0.037 120.477 120.570 -0.094 0.000 2.163 141 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 141 I C 2.327 178.421 176.117 -0.039 0.000 1.081 141 I CA 0.668 61.910 61.300 -0.098 0.000 1.353 141 I CB -0.264 37.633 38.000 -0.171 0.000 1.054 141 I HN 0.084 nan 8.210 nan 0.000 0.407 142 L N 0.634 121.845 121.223 -0.020 0.000 2.017 142 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 142 L C 2.661 179.600 176.870 0.117 0.000 1.073 142 L CA 1.440 56.305 54.840 0.043 0.000 0.745 142 L CB -0.684 41.399 42.059 0.041 0.000 0.894 142 L HN 0.228 nan 8.230 nan 0.000 0.432 143 K N 0.269 120.706 120.400 0.062 0.000 2.113 143 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 143 K C 2.137 178.844 176.600 0.178 0.000 1.047 143 K CA 1.584 57.922 56.287 0.085 0.000 0.928 143 K CB -0.064 32.406 32.500 -0.051 0.000 0.716 143 K HN 0.097 nan 8.250 nan 0.000 0.446 144 L N 0.617 121.890 121.223 0.084 0.000 2.007 144 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 144 L C 2.239 179.164 176.870 0.092 0.000 1.073 144 L CA 2.091 56.975 54.840 0.074 0.000 0.744 144 L CB -0.950 41.121 42.059 0.020 0.000 0.898 144 L HN 0.158 nan 8.230 nan 0.000 0.435 145 A N -0.161 122.699 122.820 0.067 0.000 1.917 145 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 145 A C 2.344 179.962 177.584 0.056 0.000 1.182 145 A CA 1.988 54.077 52.037 0.086 0.000 0.633 145 A CB -1.823 17.212 19.000 0.059 0.000 0.819 145 A HN 0.602 nan 8.150 nan 0.000 0.448 146 G N -0.062 108.720 108.800 -0.031 0.000 2.476 146 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.218 146 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.218 146 G C 1.598 176.213 174.900 -0.474 0.000 1.164 146 G CA 1.222 46.036 45.100 -0.475 0.000 0.768 146 G HN 0.637 nan 8.290 nan 0.000 0.560 147 N N -0.387 118.242 118.700 -0.118 0.000 2.120 147 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 147 N C 2.022 177.538 175.510 0.011 0.000 1.024 147 N CA 1.443 54.498 53.050 0.007 0.000 0.852 147 N CB -0.268 38.293 38.487 0.122 0.000 1.003 147 N HN 0.385 nan 8.380 nan 0.000 0.424 148 Y N 2.068 122.330 120.300 -0.064 0.000 2.128 148 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 148 Y C 2.372 178.218 175.900 -0.089 0.000 1.154 148 Y CA 1.446 59.507 58.100 -0.065 0.000 1.149 148 Y CB -0.717 37.702 38.460 -0.067 0.000 0.976 148 Y HN -0.146 nan 8.280 nan 0.000 0.505 149 V N 0.816 120.555 119.914 -0.293 0.000 2.255 149 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 149 V C 2.520 178.470 176.094 -0.241 0.000 1.051 149 V CA 2.433 64.516 62.300 -0.361 0.000 1.018 149 V CB -0.777 30.942 31.823 -0.173 0.000 0.641 149 V HN 0.281 nan 8.190 nan 0.000 0.445 150 R N 0.744 121.151 120.500 -0.154 0.000 2.159 150 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 150 R C 1.995 178.265 176.300 -0.049 0.000 1.131 150 R CA 1.451 57.519 56.100 -0.054 0.000 0.982 150 R CB -0.745 29.527 30.300 -0.047 0.000 0.868 150 R HN 0.520 nan 8.270 nan 0.000 0.453 151 N N 0.231 118.865 118.700 -0.109 0.000 2.409 151 N HA -0.051 4.689 4.740 -0.000 0.000 0.179 151 N C 1.305 176.740 175.510 -0.123 0.000 1.032 151 N CA 1.276 54.275 53.050 -0.086 0.000 0.898 151 N CB 0.232 38.685 38.487 -0.057 0.000 0.971 151 N HN 0.513 nan 8.380 nan 0.000 0.441 152 I N -2.281 118.153 120.570 -0.227 0.000 4.018 152 I HA 0.300 4.470 4.170 -0.000 0.000 0.337 152 I C -0.709 175.385 176.117 -0.039 0.000 1.327 152 I CA -0.243 60.940 61.300 -0.195 0.000 1.100 152 I CB 0.245 37.992 38.000 -0.422 0.000 1.025 152 I HN -0.189 nan 8.210 nan 0.000 0.396 153 R N 1.370 121.851 120.500 -0.032 0.000 2.650 153 R HA -0.181 4.159 4.340 -0.000 0.000 0.315 153 R C -0.477 175.694 176.300 -0.215 0.000 0.986 153 R CA 0.414 56.480 56.100 -0.056 0.000 0.744 153 R CB -2.273 27.991 30.300 -0.061 0.000 2.072 153 R HN 0.571 nan 8.270 nan 0.000 0.477 154 H N -0.225 118.556 119.070 -0.482 0.000 3.580 154 H HA 0.152 4.708 4.556 -0.000 0.000 0.245 154 H C 0.199 175.275 175.328 -0.421 0.000 1.015 154 H CA 0.790 56.533 56.048 -0.509 0.000 1.113 154 H CB 0.350 29.948 29.762 -0.273 0.000 1.469 154 H HN 0.549 nan 8.280 nan 0.000 0.554 155 Y N -0.576 119.736 120.300 0.022 0.000 4.851 155 Y HA -0.327 4.223 4.550 -0.000 0.000 0.235 155 Y C 0.259 176.159 175.900 0.001 0.000 0.998 155 Y CA 0.938 59.032 58.100 -0.009 0.000 1.980 155 Y CB -1.331 37.117 38.460 -0.021 0.000 1.561 155 Y HN 0.283 nan 8.280 nan 0.000 0.585 156 E N 0.985 121.259 120.200 0.124 0.000 2.278 156 E HA 0.509 4.859 4.350 -0.000 0.000 0.272 156 E C -0.959 175.670 176.600 0.049 0.000 0.890 156 E CA -0.734 55.713 56.400 0.080 0.000 0.770 156 E CB 1.225 30.965 29.700 0.066 0.000 1.212 156 E HN 0.261 nan 8.360 nan 0.000 0.415 157 I N 4.494 125.086 120.570 0.036 0.000 2.269 157 I HA 0.154 4.324 4.170 -0.000 0.000 0.293 157 I C 0.295 176.432 176.117 0.033 0.000 1.106 157 I CA -0.152 61.164 61.300 0.027 0.000 1.248 157 I CB 0.799 38.816 38.000 0.028 0.000 1.444 157 I HN 0.423 nan 8.210 nan 0.000 0.497 158 T N 4.528 119.097 114.554 0.025 0.000 2.788 158 T HA 0.079 4.429 4.350 -0.000 0.000 0.280 158 T C 1.299 175.999 174.700 -0.001 0.000 0.984 158 T CA -0.633 61.475 62.100 0.013 0.000 0.972 158 T CB 1.621 70.492 68.868 0.005 0.000 1.039 158 T HN 0.564 nan 8.240 nan 0.000 0.530 159 K N -0.036 120.342 120.400 -0.036 0.000 2.097 159 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 159 K C 2.083 178.584 176.600 -0.164 0.000 1.050 159 K CA 1.056 57.280 56.287 -0.106 0.000 0.938 159 K CB 0.050 32.446 32.500 -0.172 0.000 0.718 159 K HN 0.360 nan 8.250 nan 0.000 0.442 160 Q N 1.013 120.744 119.800 -0.114 0.000 2.079 160 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 160 Q C 1.661 177.631 176.000 -0.050 0.000 0.974 160 Q CA 1.301 57.042 55.803 -0.103 0.000 0.840 160 Q CB -0.196 28.502 28.738 -0.066 0.000 0.898 160 Q HN 0.450 nan 8.270 nan 0.000 0.430 161 D N 0.615 121.027 120.400 0.021 0.000 2.123 161 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 161 D C 2.073 178.404 176.300 0.051 0.000 0.992 161 D CA 0.910 55.002 54.000 0.154 0.000 0.833 161 D CB -0.150 40.735 40.800 0.141 0.000 0.954 161 D HN 0.272 nan 8.370 nan 0.000 0.455 162 I N 1.072 121.654 120.570 0.019 0.000 2.142 162 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 162 I C 2.440 178.539 176.117 -0.030 0.000 1.078 162 I CA 1.143 62.456 61.300 0.021 0.000 1.343 162 I CB -0.205 37.863 38.000 0.113 0.000 1.046 162 I HN -0.057 nan 8.210 nan 0.000 0.405 163 K N 0.636 120.999 120.400 -0.061 0.000 1.987 163 K HA -0.202 4.118 4.320 -0.000 0.000 0.216 163 K C 2.024 178.542 176.600 -0.137 0.000 1.051 163 K CA 1.953 58.189 56.287 -0.084 0.000 0.942 163 K CB -0.621 31.778 32.500 -0.168 0.000 0.722 163 K HN 0.118 nan 8.250 nan 0.000 0.444 164 V N 1.811 121.606 119.914 -0.199 0.000 2.324 164 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 164 V C 1.579 177.396 176.094 -0.462 0.000 1.060 164 V CA 1.595 63.709 62.300 -0.310 0.000 1.042 164 V CB -1.007 30.598 31.823 -0.362 0.000 0.650 164 V HN 0.432 nan 8.190 nan 0.000 0.450 168 A N 0.298 123.055 122.820 -0.105 0.000 1.872 168 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 168 A C 0.839 178.398 177.584 -0.043 0.000 1.187 168 A CA 1.801 53.789 52.037 -0.082 0.000 0.614 168 A CB -0.453 18.477 19.000 -0.116 0.000 0.826 168 A HN 0.630 nan 8.150 nan 0.000 0.442 169 D N -0.106 120.270 120.400 -0.039 0.000 2.371 169 D HA 0.098 4.738 4.640 -0.000 0.000 0.256 169 D C 0.612 176.913 176.300 0.002 0.000 1.193 169 D CA 0.131 54.126 54.000 -0.008 0.000 0.881 169 D CB 0.817 41.616 40.800 -0.002 0.000 1.143 169 D HN 0.292 nan 8.370 nan 0.000 0.473 170 K N 2.349 122.755 120.400 0.009 0.000 2.062 170 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 170 K C 1.978 178.591 176.600 0.022 0.000 1.051 170 K CA 0.571 56.863 56.287 0.007 0.000 0.941 170 K CB 0.067 32.570 32.500 0.006 0.000 0.719 170 K HN 0.280 nan 8.250 nan 0.000 0.440 171 V N 2.742 122.680 119.914 0.040 0.000 2.217 171 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 171 V C 1.845 177.986 176.094 0.078 0.000 1.050 171 V CA 1.491 63.826 62.300 0.059 0.000 1.007 171 V CB -0.588 31.282 31.823 0.078 0.000 0.639 171 V HN 0.221 nan 8.190 nan 0.000 0.452 177 H N 1.189 120.303 119.070 0.073 0.000 3.383 177 H HA 0.139 4.695 4.556 -0.000 0.000 0.283 177 H C 0.807 176.151 175.328 0.027 0.000 1.218 177 H CA 0.723 56.800 56.048 0.049 0.000 1.223 177 H CB -0.342 29.433 29.762 0.022 0.000 1.352 177 H HN 0.673 nan 8.280 nan 0.000 0.654 178 Q N 1.014 120.745 119.800 -0.115 0.000 2.642 178 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 178 Q C 0.596 176.579 176.000 -0.030 0.000 0.845 178 Q CA 0.558 56.272 55.803 -0.148 0.000 0.873 178 Q CB -0.087 28.535 28.738 -0.194 0.000 1.190 178 Q HN 0.461 nan 8.270 nan 0.000 0.642 179 D N 0.527 120.942 120.400 0.025 0.000 2.398 179 D HA 0.100 4.740 4.640 -0.000 0.000 0.210 179 D C -0.198 176.159 176.300 0.094 0.000 1.094 179 D CA -0.255 53.772 54.000 0.046 0.000 0.839 179 D CB 0.599 41.419 40.800 0.034 0.000 0.963 179 D HN 0.041 nan 8.370 nan 0.000 0.506 180 V N 2.210 122.198 119.914 0.124 0.000 2.450 180 V HA -0.064 4.056 4.120 -0.000 0.000 0.264 180 V C 0.439 176.606 176.094 0.121 0.000 0.996 180 V CA 0.390 62.786 62.300 0.160 0.000 1.138 180 V CB -0.735 31.176 31.823 0.147 0.000 1.051 180 V HN 0.248 nan 8.190 nan 0.000 0.470 181 E N 4.126 124.408 120.200 0.137 0.000 2.498 181 E HA 0.005 4.355 4.350 -0.000 0.000 0.252 181 E C 0.116 176.713 176.600 -0.006 0.000 1.025 181 E CA -0.016 56.409 56.400 0.041 0.000 0.938 181 E CB 0.418 30.120 29.700 0.004 0.000 0.947 181 E HN 0.589 nan 8.360 nan 0.000 0.478 182 D N 2.383 122.780 120.400 -0.005 0.000 2.383 182 D HA 0.169 4.809 4.640 -0.000 0.000 0.248 182 D C 0.716 176.992 176.300 -0.040 0.000 1.170 182 D CA -0.360 53.629 54.000 -0.019 0.000 0.977 182 D CB 0.884 41.681 40.800 -0.005 0.000 1.120 182 D HN 0.261 nan 8.370 nan 0.000 0.481 183 I N 0.000 120.544 120.570 -0.043 0.000 2.984 183 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 183 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 183 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 183 I HN 0.000 nan 8.210 nan 0.000 0.494