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 1z94_1_C DATA FIRST_RESID 2 DATA SEQUENCE PNTIRLHRVL SAPPERVYRA FLDPLALAKW LPPEGFVCKV LEHDARVGGA DATA SEQUENCE YKXEFLAFAS GQKHAFGGRY LELVPGERIR YTDRFDDAGL PGDXITTITL DATA SEQUENCE APLSCGADLS IVQEGIPDAI PPENCYLGWQ QSLKQLAALV EPD 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.293 177.300 -0.012 0.000 1.155 2 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 2 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 3 N N -1.195 117.496 118.700 -0.015 0.000 2.262 3 N HA 0.753 5.493 4.740 -0.000 0.000 0.295 3 N C -1.395 174.107 175.510 -0.014 0.000 1.161 3 N CA -0.723 52.322 53.050 -0.008 0.000 0.767 3 N CB 2.087 40.573 38.487 -0.002 0.000 1.499 3 N HN 0.245 nan 8.380 nan 0.000 0.476 4 T N 1.347 115.897 114.554 -0.007 0.000 2.856 4 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 4 T C -0.805 173.884 174.700 -0.019 0.000 1.008 4 T CA -0.375 61.715 62.100 -0.018 0.000 0.997 4 T CB 0.778 69.640 68.868 -0.010 0.000 0.992 4 T HN 0.171 nan 8.240 nan 0.000 0.454 5 I N 2.912 123.443 120.570 -0.064 0.000 2.785 5 I HA 0.620 4.790 4.170 -0.000 0.000 0.302 5 I C -0.203 175.867 176.117 -0.079 0.000 1.069 5 I CA -1.303 59.931 61.300 -0.110 0.000 1.045 5 I CB 2.259 40.016 38.000 -0.404 0.000 1.236 5 I HN 0.718 nan 8.210 nan 0.000 0.429 6 R N 4.598 125.118 120.500 0.034 0.000 2.626 6 R HA 0.864 5.204 4.340 -0.000 0.000 0.274 6 R C -2.315 174.054 176.300 0.115 0.000 1.031 6 R CA -0.797 55.312 56.100 0.016 0.000 0.898 6 R CB 1.763 32.077 30.300 0.024 0.000 1.222 6 R HN 0.360 nan 8.270 nan 0.000 0.455 7 L N 1.643 122.875 121.223 0.014 0.000 2.333 7 L HA 0.585 4.925 4.340 -0.000 0.000 0.263 7 L C -0.556 176.376 176.870 0.103 0.000 1.014 7 L CA -0.829 54.056 54.840 0.075 0.000 0.820 7 L CB 2.251 44.309 42.059 -0.001 0.000 1.352 7 L HN 0.699 nan 8.230 nan 0.000 0.421 8 H N 2.205 121.282 119.070 0.010 0.000 2.856 8 H HA 0.611 5.167 4.556 -0.000 0.000 0.355 8 H C -1.529 173.811 175.328 0.020 0.000 1.079 8 H CA -0.809 55.241 56.048 0.004 0.000 1.240 8 H CB 1.853 31.617 29.762 0.002 0.000 1.701 8 H HN 0.470 nan 8.280 nan 0.000 0.527 9 R N 3.405 123.592 120.500 -0.522 0.000 2.651 9 R HA 0.318 4.658 4.340 -0.000 0.000 0.278 9 R C -1.352 174.696 176.300 -0.420 0.000 1.010 9 R CA -0.932 54.933 56.100 -0.391 0.000 0.896 9 R CB 2.499 32.719 30.300 -0.134 0.000 1.211 9 R HN 0.292 nan 8.270 nan 0.000 0.456 10 V N 4.222 123.966 119.914 -0.283 0.000 2.427 10 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 10 V C 0.002 176.044 176.094 -0.088 0.000 1.034 10 V CA -0.618 61.590 62.300 -0.154 0.000 0.893 10 V CB 1.644 33.416 31.823 -0.085 0.000 0.982 10 V HN 0.460 nan 8.190 nan 0.000 0.452 11 L N 3.269 124.458 121.223 -0.057 0.000 2.362 11 L HA 0.471 4.811 4.340 -0.000 0.000 0.271 11 L C 0.505 177.360 176.870 -0.025 0.000 1.002 11 L CA -0.417 54.399 54.840 -0.041 0.000 0.818 11 L CB 2.252 44.288 42.059 -0.038 0.000 1.298 11 L HN 0.489 nan 8.230 nan 0.000 0.420 12 S N 2.473 118.159 115.700 -0.023 0.000 4.069 12 S HA 0.548 5.018 4.470 -0.000 0.000 0.192 12 S C 0.007 174.599 174.600 -0.013 0.000 1.441 12 S CA -0.282 57.909 58.200 -0.015 0.000 0.994 12 S CB -0.397 62.795 63.200 -0.014 0.000 1.456 12 S HN 0.608 nan 8.310 nan 0.000 0.458 13 A N 2.261 125.075 122.820 -0.010 0.000 2.604 13 A HA 0.746 5.065 4.320 -0.000 0.000 0.295 13 A C -3.271 174.316 177.584 0.005 0.000 1.067 13 A CA -1.770 50.265 52.037 -0.004 0.000 0.683 13 A CB 0.971 19.965 19.000 -0.011 0.000 1.281 13 A HN 0.200 nan 8.150 nan 0.000 0.407 14 P HA 0.217 nan 4.420 nan 0.000 0.271 14 P C -1.806 175.511 177.300 0.028 0.000 1.218 14 P CA -1.082 62.027 63.100 0.014 0.000 0.780 14 P CB 0.515 32.222 31.700 0.012 0.000 0.901 15 P HA -0.230 nan 4.420 nan 0.000 0.218 15 P C 1.287 178.634 177.300 0.079 0.000 1.148 15 P CA 1.500 64.627 63.100 0.045 0.000 0.822 15 P CB 0.210 31.919 31.700 0.015 0.000 0.784 16 E N 0.696 120.924 120.200 0.047 0.000 2.110 16 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 16 E C 2.368 179.056 176.600 0.147 0.000 0.988 16 E CA 1.178 57.622 56.400 0.074 0.000 0.804 16 E CB -0.755 28.959 29.700 0.023 0.000 0.745 16 E HN 0.062 nan 8.360 nan 0.000 0.458 17 R N -0.418 120.141 120.500 0.097 0.000 2.090 17 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 17 R C 2.045 178.407 176.300 0.104 0.000 1.110 17 R CA 1.286 57.437 56.100 0.085 0.000 0.973 17 R CB -0.049 30.276 30.300 0.041 0.000 0.869 17 R HN 0.165 nan 8.270 nan 0.000 0.440 18 V N 0.338 120.325 119.914 0.122 0.000 2.427 18 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 18 V C 1.941 178.228 176.094 0.321 0.000 1.051 18 V CA 1.641 64.033 62.300 0.154 0.000 1.048 18 V CB -0.760 31.155 31.823 0.152 0.000 0.666 18 V HN 0.366 nan 8.190 nan 0.000 0.456 19 Y N 1.437 121.835 120.300 0.162 0.000 2.097 19 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 19 Y C 2.769 178.793 175.900 0.207 0.000 1.152 19 Y CA 1.905 60.106 58.100 0.168 0.000 1.136 19 Y CB -0.258 38.242 38.460 0.066 0.000 0.975 19 Y HN 0.057 nan 8.280 nan 0.000 0.498 20 R N -0.146 120.483 120.500 0.216 0.000 2.105 20 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 20 R C 2.457 178.814 176.300 0.095 0.000 1.135 20 R CA 1.145 57.304 56.100 0.099 0.000 0.967 20 R CB -0.707 29.662 30.300 0.115 0.000 0.861 20 R HN 0.474 nan 8.270 nan 0.000 0.442 21 A N 0.212 123.110 122.820 0.130 0.000 2.024 21 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 21 A C 1.762 179.535 177.584 0.315 0.000 1.164 21 A CA 1.207 53.321 52.037 0.127 0.000 0.643 21 A CB -0.512 18.409 19.000 -0.132 0.000 0.806 21 A HN 0.252 nan 8.150 nan 0.000 0.451 22 F N -0.832 119.254 119.950 0.227 0.000 2.615 22 F HA 0.133 4.660 4.527 -0.000 0.000 0.297 22 F C 1.767 177.641 175.800 0.123 0.000 1.124 22 F CA 0.883 59.087 58.000 0.340 0.000 1.451 22 F CB 0.141 39.282 39.000 0.235 0.000 1.103 22 F HN 0.106 nan 8.300 nan 0.000 0.569 23 L N -1.896 119.385 121.223 0.095 0.000 2.577 23 L HA 0.114 4.454 4.340 -0.000 0.000 0.225 23 L C 0.341 177.171 176.870 -0.067 0.000 1.053 23 L CA -0.101 54.687 54.840 -0.087 0.000 0.866 23 L CB -0.116 41.773 42.059 -0.283 0.000 1.132 23 L HN -0.222 nan 8.230 nan 0.000 0.486 24 D N 2.732 123.121 120.400 -0.019 0.000 2.382 24 D HA 0.015 4.655 4.640 -0.000 0.000 0.259 24 D C -1.428 174.824 176.300 -0.080 0.000 1.224 24 D CA -1.772 52.196 54.000 -0.053 0.000 0.894 24 D CB 1.435 42.233 40.800 -0.004 0.000 1.127 24 D HN -0.019 nan 8.370 nan 0.000 0.487 25 P HA -0.171 nan 4.420 nan 0.000 0.217 25 P C 1.779 179.002 177.300 -0.129 0.000 1.148 25 P CA 0.900 63.859 63.100 -0.236 0.000 0.828 25 P CB 0.344 31.692 31.700 -0.587 0.000 0.783 26 L N -0.945 120.214 121.223 -0.106 0.000 2.093 26 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 26 L C 2.826 179.698 176.870 0.002 0.000 1.085 26 L CA 1.415 56.227 54.840 -0.048 0.000 0.755 26 L CB -1.117 40.919 42.059 -0.037 0.000 0.904 26 L HN -0.040 nan 8.230 nan 0.000 0.435 27 A N 0.438 123.284 122.820 0.043 0.000 1.854 27 A HA -0.104 4.215 4.320 -0.000 0.000 0.214 27 A C 2.246 179.926 177.584 0.160 0.000 1.192 27 A CA 1.028 53.166 52.037 0.169 0.000 0.611 27 A CB -0.697 18.440 19.000 0.229 0.000 0.832 27 A HN 0.280 nan 8.150 nan 0.000 0.442 28 L N -0.410 120.807 121.223 -0.009 0.000 2.013 28 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 28 L C 3.052 179.730 176.870 -0.319 0.000 1.073 28 L CA 1.348 55.977 54.840 -0.351 0.000 0.753 28 L CB -0.577 41.380 42.059 -0.169 0.000 0.890 28 L HN 0.448 nan 8.230 nan 0.000 0.432 29 A N -0.605 122.137 122.820 -0.130 0.000 2.024 29 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 29 A C 2.402 179.934 177.584 -0.087 0.000 1.164 29 A CA 1.993 53.981 52.037 -0.083 0.000 0.643 29 A CB -0.364 18.612 19.000 -0.039 0.000 0.806 29 A HN 0.400 nan 8.150 nan 0.000 0.451 30 K N -0.970 119.398 120.400 -0.053 0.000 2.141 30 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 30 K C 1.970 178.593 176.600 0.038 0.000 1.045 30 K CA 1.011 57.298 56.287 0.000 0.000 0.971 30 K CB -0.301 32.233 32.500 0.057 0.000 0.795 30 K HN 0.832 nan 8.250 nan 0.000 0.459 31 W N 0.743 122.006 121.300 -0.061 0.000 2.704 31 W HA 0.046 4.706 4.660 0.000 0.000 0.266 31 W C 1.223 177.689 176.519 -0.087 0.000 1.266 31 W CA -0.189 57.113 57.345 -0.073 0.000 1.377 31 W CB -0.515 28.899 29.460 -0.078 0.000 1.082 31 W HN -0.000 nan 8.180 nan 0.000 0.608 32 L N 2.787 123.488 121.223 -0.870 0.000 1.994 32 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 32 L C -1.016 175.546 176.870 -0.514 0.000 1.071 32 L CA 1.124 55.438 54.840 -0.877 0.000 0.745 32 L CB -1.746 39.844 42.059 -0.783 0.000 0.892 32 L HN -0.318 nan 8.230 nan 0.000 0.431 33 P HA 0.100 nan 4.420 nan 0.000 0.267 33 P C -2.487 174.529 177.300 -0.473 0.000 1.205 33 P CA -0.986 61.520 63.100 -0.989 0.000 0.765 33 P CB 0.246 31.460 31.700 -0.810 0.000 0.828 34 P HA 0.087 nan 4.420 nan 0.000 0.274 34 P C -0.167 177.173 177.300 0.067 0.000 1.264 34 P CA -0.149 62.874 63.100 -0.128 0.000 0.795 34 P CB 0.285 31.898 31.700 -0.144 0.000 1.064 35 E N -0.044 120.209 120.200 0.089 0.000 2.465 35 E HA 0.240 4.590 4.350 -0.000 0.000 0.260 35 E C 1.035 177.669 176.600 0.056 0.000 0.980 35 E CA 0.894 57.329 56.400 0.059 0.000 0.927 35 E CB -0.532 29.190 29.700 0.038 0.000 0.934 35 E HN 0.765 nan 8.360 nan 0.000 0.459 36 G N 2.645 111.411 108.800 -0.056 0.000 2.159 36 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 36 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 36 G C -0.271 174.405 174.900 -0.373 0.000 0.977 36 G CA -0.285 44.696 45.100 -0.199 0.000 0.652 36 G HN 0.407 nan 8.290 nan 0.000 0.531 37 F N -0.044 119.851 119.950 -0.092 0.000 2.532 37 F HA 0.678 5.205 4.527 -0.000 0.000 0.321 37 F C 0.579 176.287 175.800 -0.154 0.000 1.089 37 F CA -0.661 57.266 58.000 -0.121 0.000 0.926 37 F CB 2.215 41.045 39.000 -0.283 0.000 1.168 37 F HN 0.302 nan 8.300 nan 0.000 0.459 38 V N -0.332 119.657 119.914 0.125 0.000 2.994 38 V HA 0.742 4.862 4.120 -0.000 0.000 0.318 38 V C -0.864 175.284 176.094 0.089 0.000 1.085 38 V CA -1.132 61.201 62.300 0.054 0.000 0.998 38 V CB 1.523 33.404 31.823 0.097 0.000 1.063 38 V HN 0.953 nan 8.190 nan 0.000 0.447 39 C N 3.131 122.470 119.300 0.065 0.000 2.482 39 C HA 0.704 5.164 4.460 -0.000 0.000 0.317 39 C C -0.428 174.623 174.990 0.102 0.000 1.197 39 C CA -0.585 58.534 59.018 0.167 0.000 1.432 39 C CB 0.834 28.676 27.740 0.170 0.000 2.062 39 C HN 1.173 nan 8.230 nan 0.000 0.471 40 K N 4.928 125.388 120.400 0.100 0.000 2.307 40 K HA 0.662 4.982 4.320 -0.000 0.000 0.263 40 K C -1.190 175.411 176.600 0.002 0.000 0.973 40 K CA -0.436 55.878 56.287 0.044 0.000 0.846 40 K CB 1.373 33.898 32.500 0.042 0.000 1.100 40 K HN 0.631 nan 8.250 nan 0.000 0.438 41 V N 7.001 126.919 119.914 0.006 0.000 2.334 41 V HA 0.086 4.206 4.120 -0.000 0.000 0.267 41 V C 0.796 176.909 176.094 0.031 0.000 1.040 41 V CA -0.420 61.884 62.300 0.006 0.000 0.866 41 V CB 0.885 32.729 31.823 0.036 0.000 1.019 41 V HN 0.822 nan 8.190 nan 0.000 0.468 42 L N 3.243 124.453 121.223 -0.023 0.000 2.131 42 L HA 0.244 4.584 4.340 -0.000 0.000 0.206 42 L C 1.038 177.888 176.870 -0.034 0.000 1.087 42 L CA 1.299 56.121 54.840 -0.029 0.000 0.767 42 L CB -0.148 41.870 42.059 -0.068 0.000 0.917 42 L HN 0.747 nan 8.230 nan 0.000 0.441 43 E N -1.353 118.824 120.200 -0.039 0.000 2.343 43 E HA 0.320 4.670 4.350 -0.000 0.000 0.278 43 E C -1.207 175.357 176.600 -0.060 0.000 0.910 43 E CA -0.545 55.783 56.400 -0.119 0.000 0.757 43 E CB 1.101 30.735 29.700 -0.110 0.000 1.218 43 E HN 0.367 nan 8.360 nan 0.000 0.435 44 H N 1.096 120.138 119.070 -0.046 0.000 2.823 44 H HA 0.284 4.840 4.556 0.000 0.000 0.222 44 H C -1.240 174.066 175.328 -0.038 0.000 1.414 44 H CA -0.829 55.178 56.048 -0.069 0.000 1.289 44 H CB 0.041 29.761 29.762 -0.070 0.000 1.970 44 H HN 0.199 nan 8.280 nan 0.000 0.517 45 D N 2.263 122.639 120.400 -0.040 0.000 2.416 45 D HA 0.221 4.861 4.640 -0.000 0.000 0.240 45 D C 0.262 176.626 176.300 0.107 0.000 1.250 45 D CA -0.208 53.794 54.000 0.003 0.000 0.967 45 D CB 0.113 40.906 40.800 -0.012 0.000 1.059 45 D HN 0.658 nan 8.370 nan 0.000 0.512 46 A N 5.514 128.316 122.820 -0.030 0.000 3.037 46 A HA 0.316 4.636 4.320 -0.000 0.000 0.272 46 A C 0.366 177.821 177.584 -0.215 0.000 1.723 46 A CA -0.250 51.584 52.037 -0.337 0.000 1.413 46 A CB -0.228 18.538 19.000 -0.390 0.000 1.112 46 A HN 0.512 nan 8.150 nan 0.000 0.606 47 R N -0.206 120.266 120.500 -0.047 0.000 2.774 47 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 47 R C -1.124 175.239 176.300 0.104 0.000 1.000 47 R CA -1.010 55.096 56.100 0.011 0.000 0.906 47 R CB 1.977 32.295 30.300 0.031 0.000 1.227 47 R HN 0.165 nan 8.270 nan 0.000 0.468 48 V N 2.352 122.319 119.914 0.088 0.000 2.458 48 V HA 0.155 4.275 4.120 -0.000 0.000 0.287 48 V C 1.289 177.452 176.094 0.115 0.000 1.009 48 V CA 1.999 64.374 62.300 0.125 0.000 1.091 48 V CB 0.374 32.249 31.823 0.088 0.000 0.960 48 V HN 1.165 nan 8.190 nan 0.000 0.476 49 G N 4.063 112.949 108.800 0.142 0.000 2.254 49 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.225 49 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.225 49 G C 0.653 175.610 174.900 0.096 0.000 1.003 49 G CA -0.105 45.054 45.100 0.098 0.000 0.622 49 G HN 1.314 nan 8.290 nan 0.000 0.507 50 G N 0.680 109.565 108.800 0.141 0.000 2.559 50 G HA2 0.593 4.553 3.960 -0.000 0.000 0.235 50 G HA3 0.593 4.553 3.960 -0.000 0.000 0.235 50 G C 0.475 175.422 174.900 0.079 0.000 1.266 50 G CA 0.915 46.092 45.100 0.128 0.000 0.847 50 G HN 1.594 nan 8.290 nan 0.000 0.583 51 A N 0.662 123.492 122.820 0.017 0.000 2.304 51 A HA 0.605 4.925 4.320 -0.000 0.000 0.301 51 A C -1.156 176.386 177.584 -0.071 0.000 1.132 51 A CA -0.483 51.533 52.037 -0.034 0.000 0.819 51 A CB 0.838 19.821 19.000 -0.029 0.000 1.094 51 A HN 0.627 nan 8.150 nan 0.000 0.492 52 Y N 1.734 121.889 120.300 -0.241 0.000 2.331 52 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 52 Y C 0.178 175.927 175.900 -0.252 0.000 0.992 52 Y CA -0.473 57.452 58.100 -0.292 0.000 1.121 52 Y CB 1.201 39.392 38.460 -0.448 0.000 1.184 52 Y HN 0.696 nan 8.280 nan 0.000 0.469 56 F N 1.436 121.489 119.950 0.171 0.000 2.399 56 F HA 0.587 5.114 4.527 0.000 0.000 0.334 56 F C -0.209 175.741 175.800 0.249 0.000 1.097 56 F CA -1.268 56.842 58.000 0.183 0.000 1.076 56 F CB 1.195 40.247 39.000 0.087 0.000 1.162 56 F HN 0.359 nan 8.300 nan 0.000 0.495 57 L N 2.236 123.746 121.223 0.478 0.000 2.409 57 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 57 L C -0.144 176.921 176.870 0.326 0.000 0.980 57 L CA -0.814 54.241 54.840 0.360 0.000 0.826 57 L CB 1.608 43.802 42.059 0.226 0.000 1.268 57 L HN 0.685 nan 8.230 nan 0.000 0.407 58 A N 2.098 125.033 122.820 0.191 0.000 2.492 58 A HA 0.182 4.502 4.320 -0.000 0.000 0.254 58 A C 0.746 178.264 177.584 -0.110 0.000 1.091 58 A CA 0.066 51.944 52.037 -0.265 0.000 0.768 58 A CB -0.255 18.605 19.000 -0.234 0.000 1.028 58 A HN 0.738 nan 8.150 nan 0.000 0.498 59 F N 2.997 122.789 119.950 -0.263 0.000 2.259 59 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 59 F C 2.125 177.854 175.800 -0.119 0.000 1.088 59 F CA 1.843 59.758 58.000 -0.142 0.000 1.358 59 F CB 0.061 38.982 39.000 -0.132 0.000 1.040 59 F HN 0.555 nan 8.300 nan 0.000 0.505 60 A N -1.307 121.418 122.820 -0.158 0.000 2.218 60 A HA 0.086 4.406 4.320 -0.000 0.000 0.209 60 A C 1.944 179.425 177.584 -0.172 0.000 1.168 60 A CA 1.167 53.100 52.037 -0.175 0.000 0.804 60 A CB -0.686 18.261 19.000 -0.089 0.000 0.834 60 A HN 0.411 nan 8.150 nan 0.000 0.482 61 S N -4.038 111.567 115.700 -0.158 0.000 2.663 61 S HA 0.432 4.902 4.470 -0.000 0.000 0.247 61 S C 1.441 175.989 174.600 -0.086 0.000 1.074 61 S CA 1.135 59.274 58.200 -0.101 0.000 0.955 61 S CB 0.161 63.327 63.200 -0.057 0.000 0.901 61 S HN 1.751 nan 8.310 nan 0.000 0.505 62 G N 1.179 109.926 108.800 -0.090 0.000 2.217 62 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 62 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 62 G C 0.026 174.950 174.900 0.040 0.000 0.990 62 G CA 0.242 45.315 45.100 -0.045 0.000 0.627 62 G HN 0.803 nan 8.290 nan 0.000 0.522 63 Q N 1.701 121.539 119.800 0.063 0.000 2.339 63 Q HA 0.327 4.667 4.340 -0.000 0.000 0.308 63 Q C 0.696 176.845 176.000 0.248 0.000 1.097 63 Q CA 1.070 56.963 55.803 0.150 0.000 1.007 63 Q CB 0.019 28.851 28.738 0.156 0.000 1.051 63 Q HN 0.721 nan 8.270 nan 0.000 0.381 64 K N 2.674 123.226 120.400 0.253 0.000 2.182 64 K HA 0.536 4.855 4.320 -0.000 0.000 0.262 64 K C -1.174 175.643 176.600 0.361 0.000 0.957 64 K CA -0.921 55.536 56.287 0.283 0.000 0.842 64 K CB 1.378 33.971 32.500 0.155 0.000 1.099 64 K HN 0.477 nan 8.250 nan 0.000 0.438 65 H N 0.409 119.581 119.070 0.170 0.000 2.823 65 H HA 0.445 5.001 4.556 0.000 0.000 0.332 65 H C -1.121 174.278 175.328 0.119 0.000 0.980 65 H CA -0.362 55.772 56.048 0.144 0.000 1.286 65 H CB 1.920 31.775 29.762 0.156 0.000 1.541 65 H HN 0.885 nan 8.280 nan 0.000 0.521 66 A N 3.456 126.331 122.820 0.091 0.000 2.312 66 A HA 0.775 5.095 4.320 -0.000 0.000 0.328 66 A C -1.057 176.537 177.584 0.016 0.000 1.158 66 A CA -0.485 51.539 52.037 -0.020 0.000 0.821 66 A CB 0.323 19.276 19.000 -0.079 0.000 1.170 66 A HN 0.578 nan 8.150 nan 0.000 0.490 67 F N -1.227 118.513 119.950 -0.350 0.000 2.713 67 F HA 0.882 5.409 4.527 -0.000 0.000 0.311 67 F C -0.067 175.501 175.800 -0.386 0.000 1.141 67 F CA -0.475 57.249 58.000 -0.460 0.000 0.939 67 F CB 1.034 39.543 39.000 -0.817 0.000 1.325 67 F HN 1.197 nan 8.300 nan 0.000 0.453 68 G N -0.915 107.745 108.800 -0.233 0.000 2.451 68 G HA2 0.690 4.650 3.960 -0.000 0.000 0.292 68 G HA3 0.690 4.650 3.960 -0.000 0.000 0.292 68 G C -1.243 173.585 174.900 -0.120 0.000 1.427 68 G CA -0.090 44.859 45.100 -0.253 0.000 0.792 68 G HN 1.773 nan 8.290 nan 0.000 0.498 69 G N -1.138 107.622 108.800 -0.066 0.000 2.510 69 G HA2 0.698 4.658 3.960 -0.000 0.000 0.277 69 G HA3 0.698 4.658 3.960 -0.000 0.000 0.277 69 G C -1.503 173.399 174.900 0.002 0.000 1.223 69 G CA -0.695 44.404 45.100 -0.002 0.000 0.887 69 G HN 0.694 nan 8.290 nan 0.000 0.485 70 R N -1.216 119.290 120.500 0.009 0.000 2.808 70 R HA 0.475 4.815 4.340 -0.000 0.000 0.272 70 R C -1.664 174.611 176.300 -0.042 0.000 0.995 70 R CA -0.773 55.295 56.100 -0.054 0.000 0.917 70 R CB 1.994 32.307 30.300 0.021 0.000 1.217 70 R HN 0.437 nan 8.270 nan 0.000 0.471 71 Y N 1.976 122.373 120.300 0.161 0.000 2.436 71 Y HA 0.130 4.680 4.550 -0.000 0.000 0.343 71 Y C 1.313 177.294 175.900 0.135 0.000 1.008 71 Y CA -0.157 58.044 58.100 0.169 0.000 1.241 71 Y CB 0.555 39.058 38.460 0.072 0.000 1.153 71 Y HN 0.435 nan 8.280 nan 0.000 0.521 72 L N 1.673 123.064 121.223 0.280 0.000 2.202 72 L HA 0.132 4.471 4.340 -0.000 0.000 0.205 72 L C 0.247 177.215 176.870 0.162 0.000 1.083 72 L CA 0.969 55.915 54.840 0.177 0.000 0.790 72 L CB 0.163 42.302 42.059 0.132 0.000 0.942 72 L HN 0.571 nan 8.230 nan 0.000 0.452 73 E N -0.122 120.194 120.200 0.194 0.000 2.366 73 E HA 0.607 4.957 4.350 -0.000 0.000 0.278 73 E C -1.384 175.317 176.600 0.168 0.000 0.923 73 E CA -0.492 55.996 56.400 0.148 0.000 0.761 73 E CB 2.929 32.696 29.700 0.111 0.000 1.231 73 E HN -0.045 nan 8.360 nan 0.000 0.443 74 L N 1.869 123.170 121.223 0.130 0.000 2.528 74 L HA 0.450 4.789 4.340 -0.000 0.000 0.267 74 L C -1.297 175.644 176.870 0.119 0.000 0.961 74 L CA -0.844 54.088 54.840 0.154 0.000 0.866 74 L CB 1.999 44.120 42.059 0.102 0.000 1.248 74 L HN 0.264 nan 8.230 nan 0.000 0.404 75 V N 3.777 123.756 119.914 0.108 0.000 2.349 75 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 75 V C -2.209 173.727 176.094 -0.263 0.000 1.014 75 V CA -1.892 60.389 62.300 -0.031 0.000 0.826 75 V CB 1.660 33.465 31.823 -0.030 0.000 1.009 75 V HN 0.533 nan 8.190 nan 0.000 0.431 76 P HA -0.003 nan 4.420 nan 0.000 0.257 76 P C 1.115 177.856 177.300 -0.932 0.000 1.153 76 P CA 1.740 64.349 63.100 -0.819 0.000 0.762 76 P CB 0.242 31.756 31.700 -0.309 0.000 0.743 77 G N 2.989 110.795 108.800 -1.658 0.000 2.203 77 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 77 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 77 G C 0.607 175.316 174.900 -0.317 0.000 1.012 77 G CA 0.619 45.336 45.100 -0.638 0.000 0.749 77 G HN 0.600 nan 8.290 nan 0.000 0.512 78 E N -1.852 118.155 120.200 -0.322 0.000 2.661 78 E HA 0.182 4.532 4.350 -0.000 0.000 0.202 78 E C 0.905 177.507 176.600 0.003 0.000 0.911 78 E CA -0.109 56.230 56.400 -0.101 0.000 1.581 78 E CB 0.955 30.592 29.700 -0.105 0.000 1.667 78 E HN 0.383 nan 8.360 nan 0.000 0.911 79 R N 1.050 121.593 120.500 0.071 0.000 2.566 79 R HA 0.512 4.852 4.340 -0.000 0.000 0.271 79 R C -2.021 174.410 176.300 0.218 0.000 1.071 79 R CA -0.339 55.829 56.100 0.113 0.000 0.915 79 R CB 1.315 31.650 30.300 0.058 0.000 1.228 79 R HN -0.047 nan 8.270 nan 0.000 0.449 80 I N 3.533 124.200 120.570 0.161 0.000 2.548 80 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 80 I C -0.748 175.511 176.117 0.236 0.000 1.103 80 I CA -0.712 60.722 61.300 0.224 0.000 1.049 80 I CB 2.256 40.374 38.000 0.197 0.000 1.232 80 I HN 0.493 nan 8.210 nan 0.000 0.429 81 R N 6.404 127.071 120.500 0.278 0.000 2.513 81 R HA 0.652 4.991 4.340 -0.000 0.000 0.301 81 R C -1.978 174.514 176.300 0.320 0.000 0.968 81 R CA -0.553 55.654 56.100 0.178 0.000 0.872 81 R CB 1.793 32.150 30.300 0.096 0.000 1.177 81 R HN 0.637 nan 8.270 nan 0.000 0.444 82 Y N -0.647 119.763 120.300 0.183 0.000 2.571 82 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 82 Y C -0.608 175.342 175.900 0.083 0.000 1.076 82 Y CA -1.144 57.048 58.100 0.153 0.000 1.029 82 Y CB 1.229 39.818 38.460 0.216 0.000 1.308 82 Y HN 0.545 nan 8.280 nan 0.000 0.461 83 T N -0.825 113.844 114.554 0.191 0.000 2.899 83 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 83 T C -1.072 173.708 174.700 0.134 0.000 1.004 83 T CA -0.335 61.822 62.100 0.095 0.000 1.043 83 T CB 1.670 70.581 68.868 0.071 0.000 1.013 83 T HN 0.760 nan 8.240 nan 0.000 0.518 84 D N 0.116 120.559 120.400 0.073 0.000 2.896 84 D HA 0.375 5.015 4.640 -0.000 0.000 0.241 84 D C -1.007 175.326 176.300 0.056 0.000 1.188 84 D CA -0.705 53.315 54.000 0.034 0.000 0.879 84 D CB 1.379 42.184 40.800 0.009 0.000 1.553 84 D HN 0.428 nan 8.370 nan 0.000 0.515 85 R N 3.184 123.690 120.500 0.009 0.000 2.502 85 R HA 0.347 4.687 4.340 -0.000 0.000 0.300 85 R C -0.887 175.450 176.300 0.061 0.000 0.984 85 R CA -0.712 55.446 56.100 0.097 0.000 0.882 85 R CB 0.593 30.925 30.300 0.054 0.000 1.180 85 R HN 0.316 nan 8.270 nan 0.000 0.444 86 F N 1.699 121.655 119.950 0.009 0.000 2.424 86 F HA 0.158 4.685 4.527 -0.000 0.000 0.356 86 F C 1.204 177.001 175.800 -0.005 0.000 1.110 86 F CA -0.465 57.543 58.000 0.013 0.000 1.161 86 F CB 0.845 39.835 39.000 -0.016 0.000 1.115 86 F HN 0.435 nan 8.300 nan 0.000 0.507 87 D N 0.411 120.876 120.400 0.108 0.000 2.363 87 D HA -0.084 4.556 4.640 -0.000 0.000 0.226 87 D C 0.205 176.521 176.300 0.026 0.000 1.020 87 D CA 0.449 54.474 54.000 0.041 0.000 0.892 87 D CB -0.301 40.493 40.800 -0.011 0.000 0.900 87 D HN 0.479 nan 8.370 nan 0.000 0.531 88 D N 0.082 120.516 120.400 0.058 0.000 2.414 88 D HA 0.211 4.851 4.640 -0.000 0.000 0.242 88 D C -0.194 176.102 176.300 -0.006 0.000 1.129 88 D CA -0.431 53.554 54.000 -0.026 0.000 0.885 88 D CB 0.732 41.519 40.800 -0.023 0.000 1.198 88 D HN 0.014 nan 8.370 nan 0.000 0.437 89 A N 2.975 125.776 122.820 -0.032 0.000 2.545 89 A HA 0.524 4.844 4.320 -0.000 0.000 0.297 89 A C 1.047 178.621 177.584 -0.016 0.000 1.340 89 A CA 0.298 52.324 52.037 -0.018 0.000 1.016 89 A CB -0.871 18.117 19.000 -0.020 0.000 1.122 89 A HN 0.978 nan 8.150 nan 0.000 0.537 90 G N 1.171 109.962 108.800 -0.015 0.000 2.240 90 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.181 90 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.181 90 G C -0.188 174.680 174.900 -0.053 0.000 1.028 90 G CA -0.118 44.966 45.100 -0.027 0.000 0.760 90 G HN 0.809 nan 8.290 nan 0.000 0.508 91 L N 1.673 122.866 121.223 -0.051 0.000 2.804 91 L HA 0.293 4.632 4.340 -0.000 0.000 0.294 91 L C -1.921 174.921 176.870 -0.046 0.000 1.355 91 L CA -1.329 53.442 54.840 -0.114 0.000 0.749 91 L CB 1.333 43.235 42.059 -0.262 0.000 1.103 91 L HN 0.070 nan 8.230 nan 0.000 0.542 92 P HA 0.594 nan 4.420 nan 0.000 0.274 92 P C 0.170 177.474 177.300 0.007 0.000 1.256 92 P CA 0.243 63.351 63.100 0.013 0.000 0.795 92 P CB 1.854 33.557 31.700 0.005 0.000 1.038 93 G N -0.400 108.417 108.800 0.028 0.000 2.343 93 G HA2 0.158 4.118 3.960 -0.000 0.000 0.465 93 G HA3 0.158 4.118 3.960 -0.000 0.000 0.465 93 G C -1.888 173.041 174.900 0.050 0.000 1.282 93 G CA -0.394 44.721 45.100 0.025 0.000 0.996 93 G HN 0.731 nan 8.290 nan 0.000 0.521 97 T N 2.294 116.645 114.554 -0.338 0.000 2.863 97 T HA 0.779 5.129 4.350 -0.000 0.000 0.285 97 T C -0.758 173.734 174.700 -0.347 0.000 1.009 97 T CA -0.420 61.466 62.100 -0.356 0.000 0.989 97 T CB 1.986 70.622 68.868 -0.386 0.000 1.004 97 T HN 0.747 nan 8.240 nan 0.000 0.455 98 T N 4.432 118.876 114.554 -0.183 0.000 2.879 98 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 98 T C -0.928 173.718 174.700 -0.092 0.000 0.993 98 T CA -0.908 61.134 62.100 -0.097 0.000 0.975 98 T CB 0.625 69.461 68.868 -0.053 0.000 0.981 98 T HN 0.564 nan 8.240 nan 0.000 0.439 99 I N 5.244 125.770 120.570 -0.073 0.000 2.354 99 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 99 I C 0.763 176.826 176.117 -0.091 0.000 0.989 99 I CA -0.472 60.733 61.300 -0.157 0.000 1.188 99 I CB 1.177 38.941 38.000 -0.394 0.000 1.342 99 I HN 0.930 nan 8.210 nan 0.000 0.457 100 T N 5.642 120.153 114.554 -0.072 0.000 2.812 100 T HA 0.795 5.145 4.350 -0.000 0.000 0.282 100 T C -0.708 173.983 174.700 -0.015 0.000 0.990 100 T CA -0.672 61.412 62.100 -0.027 0.000 0.960 100 T CB 1.480 70.339 68.868 -0.014 0.000 0.948 100 T HN 0.351 nan 8.240 nan 0.000 0.438 101 L N 2.516 123.739 121.223 0.000 0.000 2.362 101 L HA 0.899 5.239 4.340 -0.000 0.000 0.271 101 L C -0.101 176.773 176.870 0.007 0.000 1.002 101 L CA -1.119 53.730 54.840 0.014 0.000 0.818 101 L CB 2.086 44.166 42.059 0.035 0.000 1.298 101 L HN 1.028 nan 8.230 nan 0.000 0.420 102 A N 3.420 126.249 122.820 0.015 0.000 2.539 102 A HA 0.932 5.252 4.320 -0.000 0.000 0.296 102 A C -2.856 174.735 177.584 0.010 0.000 1.073 102 A CA -1.403 50.639 52.037 0.008 0.000 0.700 102 A CB 2.017 21.025 19.000 0.014 0.000 1.296 102 A HN 0.369 nan 8.150 nan 0.000 0.405 103 P HA 0.633 nan 4.420 nan 0.000 0.276 103 P C -1.008 176.297 177.300 0.008 0.000 1.244 103 P CA -0.131 62.971 63.100 0.004 0.000 0.801 103 P CB 1.145 32.843 31.700 -0.004 0.000 1.006 104 L N 0.340 121.568 121.223 0.008 0.000 2.409 104 L HA 0.256 4.596 4.340 -0.000 0.000 0.255 104 L C 1.618 178.492 176.870 0.006 0.000 1.027 104 L CA -0.650 54.196 54.840 0.010 0.000 0.834 104 L CB 1.703 43.771 42.059 0.015 0.000 1.426 104 L HN 0.193 nan 8.230 nan 0.000 0.411 105 S N -0.175 115.528 115.700 0.005 0.000 2.383 105 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 105 S C 1.586 176.187 174.600 0.002 0.000 1.030 105 S CA 1.708 59.910 58.200 0.003 0.000 1.002 105 S CB -0.317 62.885 63.200 0.003 0.000 0.829 105 S HN 0.850 nan 8.310 nan 0.000 0.467 106 C N -0.006 119.296 119.300 0.003 0.000 2.539 106 C HA 0.640 5.100 4.460 -0.000 0.000 0.268 106 C C 1.681 176.670 174.990 -0.001 0.000 1.395 106 C CA -0.011 59.007 59.018 0.000 0.000 1.757 106 C CB -0.932 26.808 27.740 0.000 0.000 1.851 106 C HN 0.580 nan 8.230 nan 0.000 0.545 107 G N 0.593 109.394 108.800 0.001 0.000 1.849 107 G HA2 0.480 4.440 3.960 -0.000 0.000 0.066 107 G HA3 0.480 4.440 3.960 -0.000 0.000 0.066 107 G C -0.528 174.374 174.900 0.004 0.000 0.986 107 G CA 0.307 45.407 45.100 0.000 0.000 1.081 107 G HN 1.530 nan 8.290 nan 0.000 0.306 108 A N -0.145 122.676 122.820 0.003 0.000 2.549 108 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 108 A C -1.995 175.592 177.584 0.005 0.000 1.061 108 A CA 0.079 52.121 52.037 0.009 0.000 0.690 108 A CB 1.876 20.887 19.000 0.017 0.000 1.287 108 A HN 0.565 nan 8.150 nan 0.000 0.402 109 D N 1.686 122.099 120.400 0.023 0.000 2.233 109 D HA 0.455 5.095 4.640 -0.000 0.000 0.240 109 D C -1.463 174.861 176.300 0.040 0.000 1.074 109 D CA -0.188 53.838 54.000 0.042 0.000 0.838 109 D CB 1.393 42.259 40.800 0.111 0.000 1.124 109 D HN 0.400 nan 8.370 nan 0.000 0.475 110 L N 3.420 124.643 121.223 0.000 0.000 2.305 110 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 110 L C -1.011 175.897 176.870 0.063 0.000 1.013 110 L CA -0.326 54.525 54.840 0.019 0.000 0.819 110 L CB 1.618 43.687 42.059 0.015 0.000 1.227 110 L HN 0.201 nan 8.230 nan 0.000 0.417 111 S N 6.100 121.834 115.700 0.057 0.000 2.478 111 S HA 0.797 5.267 4.470 -0.000 0.000 0.312 111 S C -0.747 173.826 174.600 -0.046 0.000 1.094 111 S CA -0.569 57.665 58.200 0.056 0.000 1.081 111 S CB 0.561 63.792 63.200 0.051 0.000 1.007 111 S HN 0.572 nan 8.310 nan 0.000 0.475 112 I N 4.167 124.683 120.570 -0.090 0.000 2.498 112 I HA 0.607 4.777 4.170 -0.000 0.000 0.290 112 I C -0.886 175.114 176.117 -0.196 0.000 1.032 112 I CA -0.971 60.207 61.300 -0.203 0.000 1.073 112 I CB 2.136 39.890 38.000 -0.410 0.000 1.251 112 I HN 0.455 nan 8.210 nan 0.000 0.426 113 V N 6.449 126.256 119.914 -0.177 0.000 2.686 113 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 113 V C -1.325 174.687 176.094 -0.137 0.000 1.065 113 V CA -0.075 62.143 62.300 -0.136 0.000 0.894 113 V CB 2.212 33.986 31.823 -0.081 0.000 1.004 113 V HN 0.785 nan 8.190 nan 0.000 0.424 114 Q N 5.049 124.780 119.800 -0.115 0.000 2.327 114 Q HA 0.533 4.873 4.340 -0.000 0.000 0.270 114 Q C -1.045 174.926 176.000 -0.049 0.000 1.022 114 Q CA -0.472 55.290 55.803 -0.068 0.000 0.773 114 Q CB 2.657 31.396 28.738 0.002 0.000 1.251 114 Q HN 0.808 nan 8.270 nan 0.000 0.457 115 E N 0.058 120.233 120.200 -0.042 0.000 2.232 115 E HA 0.532 4.882 4.350 -0.000 0.000 0.264 115 E C 0.354 176.946 176.600 -0.014 0.000 0.973 115 E CA -0.768 55.615 56.400 -0.027 0.000 0.849 115 E CB 1.183 30.867 29.700 -0.026 0.000 1.198 115 E HN 0.793 nan 8.360 nan 0.000 0.407 116 G N 1.283 110.076 108.800 -0.011 0.000 2.249 116 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 116 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 116 G C 0.025 174.921 174.900 -0.008 0.000 1.036 116 G CA -0.029 45.067 45.100 -0.006 0.000 0.824 116 G HN 0.407 nan 8.290 nan 0.000 0.504 117 I N 1.215 121.776 120.570 -0.015 0.000 2.533 117 I HA 0.173 4.343 4.170 -0.000 0.000 0.284 117 I C -1.517 174.566 176.117 -0.057 0.000 1.109 117 I CA -1.984 59.298 61.300 -0.031 0.000 1.412 117 I CB 0.813 38.795 38.000 -0.031 0.000 1.396 117 I HN -0.082 nan 8.210 nan 0.000 0.543 118 P HA -0.033 nan 4.420 nan 0.000 0.265 118 P C -0.301 176.950 177.300 -0.082 0.000 1.187 118 P CA 0.260 63.298 63.100 -0.104 0.000 0.766 118 P CB 0.486 32.081 31.700 -0.176 0.000 0.820 119 D N 2.172 122.538 120.400 -0.057 0.000 2.263 119 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 119 D C 1.893 178.166 176.300 -0.045 0.000 0.971 119 D CA 1.319 55.295 54.000 -0.040 0.000 0.867 119 D CB -0.211 40.572 40.800 -0.027 0.000 0.929 119 D HN 0.352 nan 8.370 nan 0.000 0.492 120 A N 0.686 123.467 122.820 -0.064 0.000 1.933 120 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 120 A C 0.993 178.536 177.584 -0.068 0.000 1.175 120 A CA 0.609 52.608 52.037 -0.064 0.000 0.628 120 A CB -0.217 18.735 19.000 -0.080 0.000 0.814 120 A HN 0.117 nan 8.150 nan 0.000 0.444 121 I N 2.041 122.553 120.570 -0.096 0.000 2.363 121 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 121 I C -2.299 173.790 176.117 -0.048 0.000 1.075 121 I CA -2.779 58.467 61.300 -0.091 0.000 1.333 121 I CB 0.247 38.159 38.000 -0.148 0.000 1.415 121 I HN 0.125 nan 8.210 nan 0.000 0.502 122 P HA 0.138 nan 4.420 nan 0.000 0.267 122 P C -2.227 175.088 177.300 0.024 0.000 1.209 122 P CA -1.173 61.932 63.100 0.008 0.000 0.763 122 P CB 0.379 32.090 31.700 0.019 0.000 0.816 123 P HA -0.235 nan 4.420 nan 0.000 0.216 123 P C 1.618 179.009 177.300 0.152 0.000 1.154 123 P CA 1.741 64.874 63.100 0.056 0.000 0.865 123 P CB -0.140 31.623 31.700 0.105 0.000 0.789 124 E N -0.633 119.684 120.200 0.194 0.000 2.130 124 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 124 E C 1.523 178.236 176.600 0.188 0.000 0.998 124 E CA 1.431 57.972 56.400 0.234 0.000 0.806 124 E CB -1.022 28.759 29.700 0.134 0.000 0.738 124 E HN 0.177 nan 8.360 nan 0.000 0.459 125 N N 0.580 119.343 118.700 0.105 0.000 2.244 125 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 125 N C 1.757 177.304 175.510 0.062 0.000 1.016 125 N CA 1.418 54.509 53.050 0.068 0.000 0.866 125 N CB -0.608 37.892 38.487 0.023 0.000 0.980 125 N HN 0.337 nan 8.380 nan 0.000 0.430 126 C N -0.177 119.151 119.300 0.046 0.000 2.440 126 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 126 C C 2.318 177.400 174.990 0.152 0.000 1.295 126 C CA -0.046 58.994 59.018 0.037 0.000 1.738 126 C CB -1.298 26.428 27.740 -0.022 0.000 1.987 126 C HN 0.377 nan 8.230 nan 0.000 0.492 127 Y N 1.259 121.676 120.300 0.195 0.000 2.163 127 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 127 Y C 2.430 178.439 175.900 0.181 0.000 1.136 127 Y CA 1.270 59.495 58.100 0.208 0.000 1.147 127 Y CB -0.814 37.723 38.460 0.129 0.000 0.987 127 Y HN 0.219 nan 8.280 nan 0.000 0.509 128 L N -1.053 120.336 121.223 0.277 0.000 2.042 128 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 128 L C 2.644 179.594 176.870 0.133 0.000 1.076 128 L CA 1.455 56.400 54.840 0.174 0.000 0.749 128 L CB -1.160 40.970 42.059 0.118 0.000 0.893 128 L HN 0.346 nan 8.230 nan 0.000 0.432 129 G N -0.955 107.892 108.800 0.078 0.000 2.421 129 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 129 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 129 G C 1.222 176.109 174.900 -0.022 0.000 1.171 129 G CA 0.464 45.537 45.100 -0.046 0.000 0.775 129 G HN 0.367 nan 8.290 nan 0.000 0.543 130 W N 0.932 122.287 121.300 0.093 0.000 2.363 130 W HA 0.013 4.673 4.660 -0.000 0.000 0.296 130 W C 3.133 179.743 176.519 0.152 0.000 1.212 130 W CA 1.050 58.479 57.345 0.140 0.000 1.260 130 W CB 0.006 29.552 29.460 0.144 0.000 1.131 130 W HN 0.259 nan 8.180 nan 0.000 0.530 131 Q N -0.088 119.933 119.800 0.368 0.000 2.084 131 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 131 Q C 2.122 178.236 176.000 0.190 0.000 0.978 131 Q CA 1.645 57.601 55.803 0.255 0.000 0.844 131 Q CB -0.429 28.427 28.738 0.198 0.000 0.898 131 Q HN 0.471 nan 8.270 nan 0.000 0.426 132 Q N -0.299 119.591 119.800 0.151 0.000 2.046 132 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 132 Q C 2.269 178.348 176.000 0.131 0.000 0.975 132 Q CA 1.430 57.296 55.803 0.106 0.000 0.836 132 Q CB 0.064 28.839 28.738 0.062 0.000 0.896 132 Q HN 0.218 nan 8.270 nan 0.000 0.428 133 S N 0.909 116.705 115.700 0.160 0.000 2.383 133 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 133 S C 1.920 176.762 174.600 0.403 0.000 1.026 133 S CA 0.833 59.196 58.200 0.271 0.000 0.981 133 S CB -0.133 63.189 63.200 0.204 0.000 0.818 133 S HN 0.263 nan 8.310 nan 0.000 0.472 134 L N 1.259 122.694 121.223 0.353 0.000 2.141 134 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 134 L C 2.528 179.458 176.870 0.100 0.000 1.094 134 L CA 1.097 56.072 54.840 0.224 0.000 0.763 134 L CB -0.396 41.806 42.059 0.240 0.000 0.908 134 L HN 0.272 nan 8.230 nan 0.000 0.437 135 K N 0.296 120.764 120.400 0.114 0.000 2.057 135 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 135 K C 2.070 178.701 176.600 0.052 0.000 1.049 135 K CA 1.474 57.800 56.287 0.066 0.000 0.931 135 K CB 0.027 32.568 32.500 0.069 0.000 0.714 135 K HN 0.380 nan 8.250 nan 0.000 0.440 136 Q N 0.397 120.254 119.800 0.096 0.000 2.119 136 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 136 Q C 2.149 178.187 176.000 0.064 0.000 0.972 136 Q CA 1.043 56.910 55.803 0.106 0.000 0.847 136 Q CB -0.131 28.710 28.738 0.171 0.000 0.903 136 Q HN 0.251 nan 8.270 nan 0.000 0.433 137 L N 0.928 122.134 121.223 -0.029 0.000 2.046 137 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 137 L C 2.186 178.893 176.870 -0.271 0.000 1.077 137 L CA 2.104 56.680 54.840 -0.440 0.000 0.747 137 L CB -0.839 40.683 42.059 -0.896 0.000 0.896 137 L HN 0.111 nan 8.230 nan 0.000 0.432 138 A N -0.271 122.463 122.820 -0.144 0.000 1.902 138 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 138 A C 2.468 180.014 177.584 -0.063 0.000 1.181 138 A CA 1.901 53.883 52.037 -0.092 0.000 0.623 138 A CB -1.258 17.713 19.000 -0.049 0.000 0.818 138 A HN 0.610 nan 8.150 nan 0.000 0.443 139 A N -0.784 122.013 122.820 -0.038 0.000 1.972 139 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 139 A C 2.121 179.691 177.584 -0.024 0.000 1.169 139 A CA 1.760 53.786 52.037 -0.019 0.000 0.635 139 A CB -0.474 18.526 19.000 -0.000 0.000 0.810 139 A HN 0.713 nan 8.150 nan 0.000 0.446 140 L N -1.137 120.062 121.223 -0.040 0.000 2.068 140 L HA 0.077 4.417 4.340 -0.000 0.000 0.204 140 L C 2.252 179.092 176.870 -0.051 0.000 1.076 140 L CA 1.871 56.689 54.840 -0.035 0.000 0.753 140 L CB -0.297 41.745 42.059 -0.029 0.000 0.910 140 L HN 0.122 nan 8.230 nan 0.000 0.439 141 V N -0.883 118.978 119.914 -0.088 0.000 3.052 141 V HA -0.057 4.063 4.120 -0.000 0.000 0.254 141 V C 2.193 178.261 176.094 -0.043 0.000 1.100 141 V CA 1.129 63.387 62.300 -0.071 0.000 1.112 141 V CB -0.111 31.648 31.823 -0.107 0.000 0.738 141 V HN 0.549 nan 8.190 nan 0.000 0.469 142 E N 0.390 120.565 120.200 -0.042 0.000 2.152 142 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 142 E C -1.339 175.250 176.600 -0.017 0.000 0.983 142 E CA 0.059 56.443 56.400 -0.027 0.000 0.818 142 E CB -0.768 28.915 29.700 -0.027 0.000 0.758 142 E HN 0.558 nan 8.360 nan 0.000 0.467 143 P HA -0.071 nan 4.420 nan 0.000 0.267 143 P C -0.006 177.290 177.300 -0.006 0.000 1.200 143 P CA 0.493 63.587 63.100 -0.010 0.000 0.772 143 P CB 0.372 32.067 31.700 -0.008 0.000 0.855 144 D N 0.000 120.397 120.400 -0.004 0.000 6.856 144 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 144 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 144 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683