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 2x31_1_C DATA FIRST_RESID 4 DATA SEQUENCE KEMSDRVLIF AVDASGSAAV AXLSEAKGAV ELLLGRAYAA RDHVSLITFR DATA SEQUENCE GTAAQVLLQP SRSLTQTKRQ LQGLPGGGGT PLASGMEMAM VTAKQARSRG DATA SEQUENCE MTPTIALLTD GRGNIALDGT ANRELAGEQA TKVARAIRAS GMPAVIIDTA DATA SEQUENCE MRPNPALVDL ARTMDAHYIA LPRATAHKMA DVLGAALEA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.596 176.600 -0.007 0.000 0.988 4 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 4 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 5 E N 1.585 121.782 120.200 -0.005 0.000 2.452 5 E HA 0.000 4.350 4.350 0.000 0.000 0.261 5 E C -0.427 176.170 176.600 -0.004 0.000 0.987 5 E CA 0.314 56.712 56.400 -0.003 0.000 0.926 5 E CB 0.287 29.988 29.700 0.002 0.000 0.934 5 E HN 0.126 nan 8.360 nan 0.000 0.452 6 M N 2.144 121.740 119.600 -0.006 0.000 2.146 6 M HA 0.084 4.564 4.480 0.000 0.000 0.357 6 M C 0.909 177.203 176.300 -0.011 0.000 1.261 6 M CA 0.270 55.565 55.300 -0.010 0.000 1.106 6 M CB 0.799 33.391 32.600 -0.013 0.000 1.612 6 M HN 0.702 nan 8.290 nan 0.000 0.470 7 S N 1.089 116.783 115.700 -0.009 0.000 1.616 7 S HA -0.196 4.274 4.470 0.000 0.000 0.237 7 S C -0.058 174.545 174.600 0.005 0.000 0.811 7 S CA 1.700 59.895 58.200 -0.007 0.000 1.381 7 S CB -1.362 61.821 63.200 -0.029 0.000 1.728 7 S HN 0.849 nan 8.310 nan 0.000 0.522 8 D N 3.403 123.806 120.400 0.005 0.000 2.487 8 D HA 0.452 5.092 4.640 0.000 0.000 0.243 8 D C 0.745 177.056 176.300 0.019 0.000 1.154 8 D CA 0.624 54.635 54.000 0.018 0.000 0.876 8 D CB 0.369 41.184 40.800 0.024 0.000 1.161 8 D HN 0.143 nan 8.370 nan 0.000 0.478 9 R N 1.370 121.885 120.500 0.026 0.000 2.846 9 R HA 0.675 5.015 4.340 0.000 0.000 0.263 9 R C -1.399 174.920 176.300 0.032 0.000 1.080 9 R CA -0.957 55.150 56.100 0.012 0.000 0.961 9 R CB 1.628 31.922 30.300 -0.009 0.000 1.231 9 R HN 0.185 nan 8.270 nan 0.000 0.465 10 V N 2.384 122.296 119.914 -0.005 0.000 2.538 10 V HA 0.270 4.390 4.120 0.000 0.000 0.265 10 V C -0.150 175.884 176.094 -0.100 0.000 0.977 10 V CA -0.507 61.796 62.300 0.005 0.000 0.852 10 V CB 1.292 33.124 31.823 0.016 0.000 1.058 10 V HN 0.456 nan 8.190 nan 0.000 0.462 11 L N 5.812 126.933 121.223 -0.170 0.000 2.505 11 L HA 0.286 4.626 4.340 0.000 0.000 0.279 11 L C 0.691 177.277 176.870 -0.474 0.000 1.211 11 L CA 0.178 54.745 54.840 -0.454 0.000 1.059 11 L CB -0.136 41.564 42.059 -0.598 0.000 1.340 11 L HN 0.643 nan 8.230 nan 0.000 0.447 12 I N -0.892 119.481 120.570 -0.329 0.000 2.270 12 I HA 0.167 4.337 4.170 0.000 0.000 0.300 12 I C -0.301 175.712 176.117 -0.173 0.000 1.186 12 I CA -0.306 60.890 61.300 -0.173 0.000 1.431 12 I CB -0.468 37.476 38.000 -0.093 0.000 1.485 12 I HN 0.139 nan 8.210 nan 0.000 0.650 13 F N 4.533 124.490 119.950 0.012 0.000 2.494 13 F HA 0.291 4.818 4.527 0.000 0.000 0.369 13 F C 1.296 177.107 175.800 0.018 0.000 1.098 13 F CA -0.320 57.686 58.000 0.011 0.000 1.154 13 F CB 0.772 39.777 39.000 0.010 0.000 1.103 13 F HN 0.577 nan 8.300 nan 0.000 0.549 14 A N 4.789 127.725 122.820 0.193 0.000 2.981 14 A HA 0.346 4.666 4.320 0.000 0.000 0.280 14 A C 0.083 177.757 177.584 0.151 0.000 1.743 14 A CA -0.497 51.618 52.037 0.131 0.000 1.430 14 A CB -1.012 18.032 19.000 0.074 0.000 1.085 14 A HN 0.510 nan 8.150 nan 0.000 0.597 15 V N 3.461 123.465 119.914 0.150 0.000 2.399 15 V HA -0.058 4.062 4.120 0.000 0.000 0.245 15 V C 0.781 176.935 176.094 0.101 0.000 1.089 15 V CA 0.066 62.427 62.300 0.101 0.000 1.196 15 V CB -0.613 31.253 31.823 0.072 0.000 1.221 15 V HN 0.787 nan 8.190 nan 0.000 0.482 16 D N 4.985 125.442 120.400 0.095 0.000 2.349 16 D HA 0.159 4.799 4.640 0.000 0.000 0.266 16 D C 0.455 176.786 176.300 0.050 0.000 1.293 16 D CA 0.005 54.062 54.000 0.095 0.000 0.926 16 D CB 1.184 42.037 40.800 0.088 0.000 1.090 16 D HN 0.598 nan 8.370 nan 0.000 0.502 17 A N 3.734 126.575 122.820 0.036 0.000 3.175 17 A HA 0.258 4.578 4.320 0.000 0.000 0.289 17 A C 0.425 178.005 177.584 -0.007 0.000 1.429 17 A CA -0.594 51.447 52.037 0.006 0.000 1.155 17 A CB 0.047 19.044 19.000 -0.004 0.000 1.169 17 A HN 0.388 nan 8.150 nan 0.000 0.574 18 S N 0.471 116.173 115.700 0.004 0.000 2.498 18 S HA 0.267 4.737 4.470 0.000 0.000 0.281 18 S C 1.670 176.267 174.600 -0.004 0.000 1.265 18 S CA 0.329 58.529 58.200 0.001 0.000 1.071 18 S CB 1.202 64.411 63.200 0.015 0.000 0.894 18 S HN 0.808 nan 8.310 nan 0.000 0.491 19 G N 2.158 110.951 108.800 -0.011 0.000 2.509 19 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 19 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 19 G C 1.023 175.923 174.900 -0.001 0.000 1.124 19 G CA 0.167 45.261 45.100 -0.010 0.000 0.776 19 G HN 0.638 nan 8.290 nan 0.000 0.547 20 S N 0.274 115.977 115.700 0.005 0.000 2.631 20 S HA 0.472 4.942 4.470 0.000 0.000 0.217 20 S C 1.151 175.764 174.600 0.022 0.000 0.958 20 S CA 0.035 58.243 58.200 0.013 0.000 0.920 20 S CB 0.194 63.403 63.200 0.014 0.000 0.776 20 S HN 0.579 nan 8.310 nan 0.000 0.517 21 A N 1.630 124.461 122.820 0.019 0.000 2.409 21 A HA 0.669 4.989 4.320 0.000 0.000 0.262 21 A C 0.543 178.144 177.584 0.029 0.000 1.113 21 A CA -0.462 51.590 52.037 0.026 0.000 0.790 21 A CB 0.111 19.118 19.000 0.011 0.000 1.046 21 A HN 0.395 nan 8.150 nan 0.000 0.496 22 A N 2.756 125.609 122.820 0.055 0.000 2.899 22 A HA 0.475 4.795 4.320 0.000 0.000 0.287 22 A C 0.383 177.991 177.584 0.039 0.000 1.715 22 A CA 0.169 52.248 52.037 0.068 0.000 1.393 22 A CB -1.343 17.739 19.000 0.136 0.000 1.070 22 A HN 2.011 nan 8.150 nan 0.000 0.587 23 V N -0.671 119.251 119.914 0.014 0.000 3.699 23 V HA 0.057 4.177 4.120 0.000 0.000 0.464 23 V C 0.314 176.387 176.094 -0.036 0.000 0.681 23 V CA 1.289 63.584 62.300 -0.008 0.000 1.940 23 V CB -2.427 29.395 31.823 -0.002 0.000 2.368 23 V HN 2.434 nan 8.190 nan 0.000 0.496 27 S N 0.563 116.232 115.700 -0.051 0.000 2.365 27 S HA -0.182 4.288 4.470 0.000 0.000 0.225 27 S C 1.618 176.175 174.600 -0.070 0.000 1.039 27 S CA 1.768 59.936 58.200 -0.052 0.000 1.033 27 S CB -0.074 63.102 63.200 -0.040 0.000 0.887 27 S HN 0.404 nan 8.310 nan 0.000 0.447 28 E N 1.511 121.654 120.200 -0.094 0.000 2.058 28 E HA -0.146 4.204 4.350 0.000 0.000 0.194 28 E C 2.450 178.981 176.600 -0.115 0.000 0.997 28 E CA 1.256 57.584 56.400 -0.120 0.000 0.801 28 E CB -0.569 29.014 29.700 -0.195 0.000 0.746 28 E HN 0.530 nan 8.360 nan 0.000 0.450 29 A N 1.786 124.538 122.820 -0.114 0.000 1.877 29 A HA -0.229 4.091 4.320 0.000 0.000 0.216 29 A C 2.101 179.623 177.584 -0.104 0.000 1.186 29 A CA 1.866 53.839 52.037 -0.106 0.000 0.620 29 A CB -0.420 18.526 19.000 -0.090 0.000 0.822 29 A HN 0.147 nan 8.150 nan 0.000 0.443 30 K N -0.748 119.600 120.400 -0.087 0.000 2.103 30 K HA -0.106 4.214 4.320 0.000 0.000 0.207 30 K C 2.090 178.640 176.600 -0.084 0.000 1.048 30 K CA 1.116 57.355 56.287 -0.081 0.000 0.930 30 K CB -0.472 31.993 32.500 -0.060 0.000 0.716 30 K HN 0.478 nan 8.250 nan 0.000 0.444 31 G N 1.203 109.957 108.800 -0.077 0.000 2.422 31 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 31 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 31 G C 1.632 176.484 174.900 -0.079 0.000 1.146 31 G CA 0.919 45.977 45.100 -0.070 0.000 0.769 31 G HN 0.355 nan 8.290 nan 0.000 0.547 32 A N 0.239 123.003 122.820 -0.095 0.000 1.902 32 A HA 0.055 4.375 4.320 0.000 0.000 0.217 32 A C 2.600 180.104 177.584 -0.134 0.000 1.181 32 A CA 1.872 53.848 52.037 -0.103 0.000 0.623 32 A CB -0.601 18.333 19.000 -0.110 0.000 0.818 32 A HN 0.279 nan 8.150 nan 0.000 0.443 33 V N 0.174 119.988 119.914 -0.167 0.000 2.343 33 V HA -0.220 3.900 4.120 0.000 0.000 0.247 33 V C 2.507 178.517 176.094 -0.141 0.000 1.051 33 V CA 2.030 64.198 62.300 -0.219 0.000 1.036 33 V CB -0.767 30.925 31.823 -0.218 0.000 0.654 33 V HN 0.500 nan 8.190 nan 0.000 0.451 34 E N 0.176 120.317 120.200 -0.098 0.000 2.160 34 E HA -0.164 4.186 4.350 0.000 0.000 0.195 34 E C 2.156 178.720 176.600 -0.060 0.000 0.991 34 E CA 1.213 57.572 56.400 -0.067 0.000 0.810 34 E CB -0.188 29.480 29.700 -0.053 0.000 0.742 34 E HN 0.562 nan 8.360 nan 0.000 0.466 35 L N 0.074 121.259 121.223 -0.064 0.000 2.179 35 L HA -0.090 4.250 4.340 0.000 0.000 0.208 35 L C 2.544 179.385 176.870 -0.049 0.000 1.096 35 L CA 0.308 55.120 54.840 -0.048 0.000 0.779 35 L CB -0.371 41.665 42.059 -0.038 0.000 0.922 35 L HN 0.095 nan 8.230 nan 0.000 0.443 36 L N -0.095 121.085 121.223 -0.072 0.000 1.990 36 L HA -0.282 4.058 4.340 0.000 0.000 0.213 36 L C 2.470 179.315 176.870 -0.041 0.000 1.072 36 L CA 1.545 56.350 54.840 -0.059 0.000 0.755 36 L CB -0.527 41.462 42.059 -0.115 0.000 0.889 36 L HN 0.274 nan 8.230 nan 0.000 0.432 37 L N -0.656 120.543 121.223 -0.039 0.000 2.353 37 L HA -0.121 4.219 4.340 0.000 0.000 0.220 37 L C 2.467 179.297 176.870 -0.067 0.000 1.133 37 L CA 0.879 55.698 54.840 -0.034 0.000 0.798 37 L CB -0.948 41.099 42.059 -0.020 0.000 0.922 37 L HN 0.354 nan 8.230 nan 0.000 0.445 38 G N -0.313 108.446 108.800 -0.068 0.000 2.464 38 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 38 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 38 G C 1.794 176.612 174.900 -0.136 0.000 1.138 38 G CA 0.295 45.348 45.100 -0.078 0.000 0.793 38 G HN 0.201 nan 8.290 nan 0.000 0.539 39 R N 0.701 121.110 120.500 -0.152 0.000 2.142 39 R HA 0.408 4.748 4.340 0.000 0.000 0.204 39 R C 1.323 177.359 176.300 -0.440 0.000 1.059 39 R CA 0.666 56.619 56.100 -0.245 0.000 1.055 39 R CB -0.588 29.635 30.300 -0.129 0.000 0.976 39 R HN 0.103 nan 8.270 nan 0.000 0.483 40 A N 1.490 124.159 122.820 -0.253 0.000 2.438 40 A HA 0.185 4.505 4.320 0.000 0.000 0.280 40 A C -0.990 176.483 177.584 -0.184 0.000 1.160 40 A CA -0.304 51.626 52.037 -0.179 0.000 0.821 40 A CB -0.690 18.297 19.000 -0.022 0.000 1.101 40 A HN 0.392 nan 8.150 nan 0.000 0.515 41 Y N 2.690 122.986 120.300 -0.008 0.000 2.733 41 Y HA 0.222 4.772 4.550 -0.000 0.000 0.359 41 Y C 1.359 177.245 175.900 -0.023 0.000 1.242 41 Y CA 0.720 58.812 58.100 -0.012 0.000 1.715 41 Y CB -0.769 37.682 38.460 -0.014 0.000 1.365 41 Y HN 0.805 nan 8.280 nan 0.000 0.488 42 A N 2.889 125.745 122.820 0.061 0.000 2.250 42 A HA 0.424 4.744 4.320 0.000 0.000 0.284 42 A C 1.674 179.253 177.584 -0.009 0.000 1.269 42 A CA 0.819 52.863 52.037 0.012 0.000 0.834 42 A CB -0.767 18.230 19.000 -0.005 0.000 1.146 42 A HN 1.442 nan 8.150 nan 0.000 0.509 43 A N -1.826 120.951 122.820 -0.072 0.000 1.347 43 A HA -0.323 3.997 4.320 0.000 0.000 0.220 43 A C 1.942 179.412 177.584 -0.189 0.000 0.455 43 A CA 2.670 54.645 52.037 -0.102 0.000 1.100 43 A CB -2.019 16.960 19.000 -0.035 0.000 1.467 43 A HN 1.643 nan 8.150 nan 0.000 0.721 44 R N 0.824 121.258 120.500 -0.110 0.000 2.075 44 R HA -0.036 4.304 4.340 0.000 0.000 0.232 44 R C 0.812 177.010 176.300 -0.171 0.000 1.126 44 R CA 1.404 57.448 56.100 -0.092 0.000 0.963 44 R CB -0.641 29.648 30.300 -0.019 0.000 0.858 44 R HN 0.724 nan 8.270 nan 0.000 0.435 45 D N 0.885 121.198 120.400 -0.145 0.000 2.339 45 D HA 0.017 4.657 4.640 0.000 0.000 0.245 45 D C -0.761 175.370 176.300 -0.281 0.000 1.115 45 D CA -0.029 53.906 54.000 -0.108 0.000 0.917 45 D CB 0.680 41.462 40.800 -0.030 0.000 1.192 45 D HN 0.338 nan 8.370 nan 0.000 0.428 46 H N 2.693 121.762 119.070 -0.002 0.000 2.645 46 H HA 0.200 4.756 4.556 0.000 0.000 0.257 46 H C -0.453 174.876 175.328 0.002 0.000 1.269 46 H CA -0.553 55.498 56.048 0.004 0.000 1.409 46 H CB 0.900 30.660 29.762 -0.004 0.000 1.434 46 H HN 0.081 nan 8.280 nan 0.000 0.505 47 V N 2.799 122.767 119.914 0.091 0.000 2.400 47 V HA -0.094 4.026 4.120 0.000 0.000 0.263 47 V C 1.052 177.226 176.094 0.134 0.000 1.026 47 V CA 0.447 62.823 62.300 0.126 0.000 1.077 47 V CB 0.250 32.194 31.823 0.202 0.000 1.054 47 V HN 0.548 nan 8.190 nan 0.000 0.477 48 S N 6.333 122.094 115.700 0.101 0.000 2.430 48 S HA 0.447 4.917 4.470 0.000 0.000 0.289 48 S C -0.022 174.654 174.600 0.127 0.000 1.143 48 S CA -0.731 57.523 58.200 0.091 0.000 1.067 48 S CB 0.167 63.395 63.200 0.048 0.000 0.964 48 S HN 0.611 nan 8.310 nan 0.000 0.485 49 L N 6.867 128.162 121.223 0.120 0.000 2.395 49 L HA 0.305 4.645 4.340 0.000 0.000 0.268 49 L C -0.098 176.836 176.870 0.107 0.000 1.223 49 L CA -0.065 54.849 54.840 0.124 0.000 1.093 49 L CB -0.348 41.763 42.059 0.087 0.000 1.349 49 L HN 0.640 nan 8.230 nan 0.000 0.427 50 I N 2.254 122.897 120.570 0.121 0.000 2.268 50 I HA 0.006 4.176 4.170 0.000 0.000 0.298 50 I C 0.848 177.055 176.117 0.149 0.000 1.185 50 I CA -0.182 61.186 61.300 0.115 0.000 1.548 50 I CB -0.288 37.761 38.000 0.081 0.000 1.492 50 I HN 0.492 nan 8.210 nan 0.000 0.711 51 T N 1.559 116.194 114.554 0.135 0.000 2.751 51 T HA 0.324 4.674 4.350 0.000 0.000 0.290 51 T C -0.625 174.191 174.700 0.194 0.000 0.919 51 T CA -0.148 62.028 62.100 0.126 0.000 1.136 51 T CB 0.340 69.249 68.868 0.069 0.000 0.875 51 T HN 0.239 nan 8.240 nan 0.000 0.532 52 F N 2.866 122.829 119.950 0.023 0.000 2.613 52 F HA 0.735 5.262 4.527 -0.000 0.000 0.314 52 F C 0.705 176.515 175.800 0.016 0.000 1.075 52 F CA -1.147 56.864 58.000 0.019 0.000 0.945 52 F CB 2.226 41.239 39.000 0.020 0.000 1.310 52 F HN 0.602 nan 8.300 nan 0.000 0.467 53 R N 0.970 121.174 120.500 -0.494 0.000 1.610 53 R HA 0.065 4.405 4.340 0.000 0.000 0.291 53 R C 0.079 176.138 176.300 -0.403 0.000 0.350 53 R CA 1.039 56.987 56.100 -0.254 0.000 1.778 53 R CB -1.449 28.817 30.300 -0.057 0.000 1.600 53 R HN 1.031 nan 8.270 nan 0.000 0.305 54 G N -1.402 107.088 108.800 -0.517 0.000 3.408 54 G HA2 0.136 4.096 3.960 0.000 0.000 0.214 54 G HA3 0.136 4.096 3.960 0.000 0.000 0.214 54 G C -0.162 174.517 174.900 -0.368 0.000 1.557 54 G CA 0.409 45.291 45.100 -0.364 0.000 0.801 54 G HN 0.164 nan 8.290 nan 0.000 0.883 55 T N 1.534 115.923 114.554 -0.274 0.000 2.828 55 T HA 0.551 4.901 4.350 0.000 0.000 0.290 55 T C 0.072 174.690 174.700 -0.137 0.000 1.019 55 T CA 0.627 62.637 62.100 -0.150 0.000 1.031 55 T CB 1.717 70.549 68.868 -0.061 0.000 1.001 55 T HN 0.733 nan 8.240 nan 0.000 0.531 56 A N 1.458 124.296 122.820 0.030 0.000 2.644 56 A HA 0.728 5.048 4.320 0.000 0.000 0.343 56 A C 0.534 178.224 177.584 0.176 0.000 1.324 56 A CA -0.070 52.098 52.037 0.219 0.000 0.846 56 A CB -1.002 18.118 19.000 0.199 0.000 1.128 56 A HN 1.726 nan 8.150 nan 0.000 0.484 57 A N 1.048 123.988 122.820 0.201 0.000 6.848 57 A HA -0.018 4.302 4.320 0.000 0.000 0.247 57 A C 0.534 178.168 177.584 0.083 0.000 2.199 57 A CA 1.105 53.218 52.037 0.128 0.000 0.681 57 A CB -0.734 18.325 19.000 0.099 0.000 1.069 57 A HN 0.926 nan 8.150 nan 0.000 0.381 58 Q N -2.485 117.356 119.800 0.068 0.000 1.747 58 Q HA 0.309 4.649 4.340 0.000 0.000 0.147 58 Q C 0.059 176.087 176.000 0.047 0.000 0.477 58 Q CA 0.802 56.636 55.803 0.051 0.000 0.771 58 Q CB -0.049 28.717 28.738 0.046 0.000 0.893 58 Q HN 1.142 nan 8.270 nan 0.000 0.252 59 V N 3.714 123.659 119.914 0.052 0.000 2.461 59 V HA 0.269 4.389 4.120 0.000 0.000 0.275 59 V C 0.709 176.836 176.094 0.054 0.000 1.047 59 V CA -0.042 62.288 62.300 0.051 0.000 0.955 59 V CB 0.563 32.419 31.823 0.055 0.000 0.988 59 V HN 0.209 nan 8.190 nan 0.000 0.471 60 L N 3.933 125.183 121.223 0.046 0.000 2.488 60 L HA 0.307 4.647 4.340 0.000 0.000 0.249 60 L C 1.336 178.238 176.870 0.053 0.000 1.151 60 L CA -0.828 54.035 54.840 0.038 0.000 0.806 60 L CB 0.311 42.384 42.059 0.023 0.000 1.261 60 L HN 0.431 nan 8.230 nan 0.000 0.484 61 L N -0.048 121.195 121.223 0.034 0.000 2.046 61 L HA -0.178 4.162 4.340 0.000 0.000 0.208 61 L C 2.162 179.100 176.870 0.112 0.000 1.077 61 L CA 1.640 56.511 54.840 0.051 0.000 0.747 61 L CB -1.219 40.794 42.059 -0.076 0.000 0.896 61 L HN 0.730 nan 8.230 nan 0.000 0.432 62 Q N -0.186 119.637 119.800 0.040 0.000 2.123 62 Q HA -0.028 4.312 4.340 0.000 0.000 0.196 62 Q C -0.434 175.619 176.000 0.089 0.000 0.958 62 Q CA 0.947 56.791 55.803 0.069 0.000 0.841 62 Q CB -0.985 27.757 28.738 0.008 0.000 0.915 62 Q HN 0.196 nan 8.270 nan 0.000 0.455 63 P HA -0.144 nan 4.420 nan 0.000 0.218 63 P C -0.073 177.261 177.300 0.056 0.000 1.150 63 P CA 1.290 64.420 63.100 0.051 0.000 0.841 63 P CB -0.103 31.622 31.700 0.042 0.000 0.784 64 S N 0.034 115.778 115.700 0.073 0.000 3.355 64 S HA 0.025 4.495 4.470 0.000 0.000 0.293 64 S C 1.299 175.927 174.600 0.046 0.000 1.197 64 S CA -0.284 57.950 58.200 0.057 0.000 1.117 64 S CB -0.633 62.603 63.200 0.060 0.000 1.587 64 S HN -0.098 nan 8.310 nan 0.000 0.536 65 R N 1.877 122.398 120.500 0.036 0.000 2.080 65 R HA 0.133 4.473 4.340 0.000 0.000 0.222 65 R C 0.652 176.961 176.300 0.015 0.000 1.107 65 R CA 0.519 56.636 56.100 0.029 0.000 0.980 65 R CB -0.846 29.470 30.300 0.027 0.000 0.879 65 R HN 0.630 nan 8.270 nan 0.000 0.439 66 S N -0.013 115.694 115.700 0.012 0.000 2.538 66 S HA 0.277 4.747 4.470 0.000 0.000 0.288 66 S C 0.706 175.309 174.600 0.005 0.000 1.108 66 S CA -0.828 57.376 58.200 0.007 0.000 0.971 66 S CB 2.291 65.496 63.200 0.008 0.000 1.041 66 S HN 0.012 nan 8.310 nan 0.000 0.483 67 L N 3.106 124.330 121.223 0.002 0.000 1.997 67 L HA -0.127 4.213 4.340 0.000 0.000 0.216 67 L C 2.328 179.199 176.870 0.002 0.000 1.074 67 L CA 2.490 57.330 54.840 0.001 0.000 0.763 67 L CB -1.503 40.556 42.059 0.000 0.000 0.890 67 L HN 0.933 nan 8.230 nan 0.000 0.434 68 T N -0.691 113.864 114.554 0.002 0.000 2.699 68 T HA -0.258 4.092 4.350 0.000 0.000 0.268 68 T C 1.805 176.507 174.700 0.002 0.000 1.036 68 T CA 1.922 64.022 62.100 0.001 0.000 1.147 68 T CB -0.284 68.585 68.868 0.002 0.000 0.862 68 T HN 0.534 nan 8.240 nan 0.000 0.446 69 Q N 0.240 120.043 119.800 0.005 0.000 2.123 69 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 69 Q C 2.652 178.657 176.000 0.009 0.000 0.966 69 Q CA 1.309 57.117 55.803 0.007 0.000 0.845 69 Q CB -0.390 28.354 28.738 0.010 0.000 0.907 69 Q HN 0.500 nan 8.270 nan 0.000 0.439 70 T N 1.540 116.101 114.554 0.011 0.000 2.720 70 T HA -0.150 4.200 4.350 0.000 0.000 0.268 70 T C 1.669 176.374 174.700 0.008 0.000 1.037 70 T CA 1.205 63.314 62.100 0.015 0.000 1.144 70 T CB -0.082 68.796 68.868 0.016 0.000 0.864 70 T HN 0.231 nan 8.240 nan 0.000 0.444 71 K N 0.801 121.201 120.400 0.001 0.000 2.057 71 K HA -0.040 4.280 4.320 0.000 0.000 0.207 71 K C 2.622 179.218 176.600 -0.007 0.000 1.049 71 K CA 1.020 57.303 56.287 -0.007 0.000 0.931 71 K CB -0.157 32.337 32.500 -0.010 0.000 0.714 71 K HN 0.296 nan 8.250 nan 0.000 0.440 72 R N 0.992 121.490 120.500 -0.003 0.000 2.105 72 R HA -0.181 4.159 4.340 0.000 0.000 0.239 72 R C 2.384 178.683 176.300 -0.001 0.000 1.135 72 R CA 1.564 57.662 56.100 -0.002 0.000 0.967 72 R CB -0.251 30.049 30.300 0.001 0.000 0.861 72 R HN 0.367 nan 8.270 nan 0.000 0.442 73 Q N 0.597 120.399 119.800 0.004 0.000 2.046 73 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 73 Q C 2.327 178.328 176.000 0.002 0.000 0.975 73 Q CA 1.238 57.045 55.803 0.007 0.000 0.836 73 Q CB -0.195 28.553 28.738 0.017 0.000 0.896 73 Q HN 0.338 nan 8.270 nan 0.000 0.428 74 L N 0.621 121.842 121.223 -0.005 0.000 2.013 74 L HA -0.280 4.060 4.340 0.000 0.000 0.212 74 L C 2.513 179.369 176.870 -0.023 0.000 1.073 74 L CA 1.563 56.391 54.840 -0.019 0.000 0.753 74 L CB -0.682 41.358 42.059 -0.033 0.000 0.890 74 L HN 0.306 nan 8.230 nan 0.000 0.432 75 Q N -0.074 119.714 119.800 -0.020 0.000 2.079 75 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 75 Q C 2.345 178.336 176.000 -0.015 0.000 0.974 75 Q CA 1.429 57.219 55.803 -0.020 0.000 0.840 75 Q CB -0.430 28.297 28.738 -0.017 0.000 0.898 75 Q HN 0.621 nan 8.270 nan 0.000 0.430 76 G N 0.854 109.649 108.800 -0.009 0.000 2.471 76 G HA2 -0.079 3.881 3.960 0.000 0.000 0.219 76 G HA3 -0.079 3.881 3.960 0.000 0.000 0.219 76 G C 0.551 175.448 174.900 -0.005 0.000 1.125 76 G CA -0.121 44.975 45.100 -0.006 0.000 0.775 76 G HN 0.132 nan 8.290 nan 0.000 0.548 77 L N 2.612 123.832 121.223 -0.006 0.000 2.628 77 L HA 0.082 4.422 4.340 0.000 0.000 0.274 77 L C -0.970 175.895 176.870 -0.008 0.000 1.209 77 L CA -1.066 53.772 54.840 -0.003 0.000 0.930 77 L CB 0.326 42.382 42.059 -0.004 0.000 1.183 77 L HN 0.163 nan 8.230 nan 0.000 0.492 78 P HA 0.337 nan 4.420 nan 0.000 0.329 78 P C -0.349 176.943 177.300 -0.012 0.000 1.319 78 P CA -0.281 62.813 63.100 -0.010 0.000 0.742 78 P CB 0.812 32.507 31.700 -0.009 0.000 1.564 79 G N -2.787 106.004 108.800 -0.015 0.000 2.750 79 G HA2 0.544 4.504 3.960 0.000 0.000 0.298 79 G HA3 0.544 4.504 3.960 0.000 0.000 0.298 79 G C -1.302 173.583 174.900 -0.024 0.000 1.412 79 G CA -0.126 44.963 45.100 -0.018 0.000 1.078 79 G HN 0.687 nan 8.290 nan 0.000 0.573 80 G N -0.678 108.102 108.800 -0.034 0.000 2.299 80 G HA2 0.825 4.785 3.960 0.000 0.000 0.312 80 G HA3 0.825 4.785 3.960 0.000 0.000 0.312 80 G C -0.251 174.608 174.900 -0.069 0.000 1.654 80 G CA 0.544 45.618 45.100 -0.043 0.000 0.912 80 G HN 2.160 nan 8.290 nan 0.000 0.667 81 G N -0.894 107.868 108.800 -0.064 0.000 2.313 81 G HA2 0.716 4.676 3.960 0.000 0.000 0.296 81 G HA3 0.716 4.676 3.960 0.000 0.000 0.296 81 G C 0.250 175.117 174.900 -0.055 0.000 1.356 81 G CA 0.919 45.966 45.100 -0.089 0.000 0.833 81 G HN 1.934 nan 8.290 nan 0.000 0.552 82 G N -1.776 106.990 108.800 -0.056 0.000 3.855 82 G HA2 0.419 4.379 3.960 0.000 0.000 0.212 82 G HA3 0.419 4.379 3.960 0.000 0.000 0.212 82 G C 0.528 175.423 174.900 -0.008 0.000 1.544 82 G CA 1.338 46.424 45.100 -0.023 0.000 0.913 82 G HN 1.450 nan 8.290 nan 0.000 0.691 83 T N 4.323 118.867 114.554 -0.017 0.000 2.799 83 T HA 0.482 4.832 4.350 0.000 0.000 0.296 83 T C -2.465 172.271 174.700 0.059 0.000 0.947 83 T CA -1.142 60.968 62.100 0.016 0.000 1.141 83 T CB 1.086 69.962 68.868 0.013 0.000 0.891 83 T HN 0.069 nan 8.240 nan 0.000 0.533 84 P HA 0.265 nan 4.420 nan 0.000 0.262 84 P C -0.753 176.631 177.300 0.141 0.000 1.620 84 P CA -0.627 62.547 63.100 0.124 0.000 1.089 84 P CB 0.300 32.050 31.700 0.082 0.000 1.601 85 L N 2.990 124.356 121.223 0.238 0.000 2.384 85 L HA 0.197 4.537 4.340 0.000 0.000 0.258 85 L C 1.912 178.815 176.870 0.055 0.000 1.266 85 L CA 0.005 54.945 54.840 0.167 0.000 1.162 85 L CB -0.623 41.593 42.059 0.261 0.000 1.375 85 L HN 0.311 nan 8.230 nan 0.000 0.420 86 A N 1.640 124.484 122.820 0.041 0.000 1.848 86 A HA -0.270 4.050 4.320 0.000 0.000 0.217 86 A C 2.362 179.927 177.584 -0.031 0.000 1.220 86 A CA 2.388 54.429 52.037 0.007 0.000 0.645 86 A CB -0.857 18.153 19.000 0.016 0.000 0.842 86 A HN 0.658 nan 8.150 nan 0.000 0.451 87 S N -0.423 115.263 115.700 -0.023 0.000 2.399 87 S HA 0.004 4.474 4.470 0.000 0.000 0.231 87 S C 2.009 176.569 174.600 -0.067 0.000 1.022 87 S CA 1.314 59.492 58.200 -0.037 0.000 0.983 87 S CB -1.250 61.938 63.200 -0.020 0.000 0.803 87 S HN 0.895 nan 8.310 nan 0.000 0.480 88 G N 2.114 110.870 108.800 -0.073 0.000 2.442 88 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 88 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 88 G C 1.438 176.186 174.900 -0.253 0.000 1.141 88 G CA 1.204 46.231 45.100 -0.121 0.000 0.763 88 G HN 0.332 nan 8.290 nan 0.000 0.554 89 M N 0.548 119.964 119.600 -0.306 0.000 2.065 89 M HA -0.049 4.431 4.480 0.000 0.000 0.259 89 M C 2.321 178.492 176.300 -0.215 0.000 1.069 89 M CA 1.138 56.217 55.300 -0.367 0.000 1.110 89 M CB -1.175 31.273 32.600 -0.253 0.000 1.328 89 M HN 0.317 nan 8.290 nan 0.000 0.405 90 E N 0.401 120.520 120.200 -0.136 0.000 2.065 90 E HA -0.271 4.079 4.350 0.000 0.000 0.201 90 E C 1.967 178.513 176.600 -0.091 0.000 1.016 90 E CA 1.952 58.296 56.400 -0.093 0.000 0.818 90 E CB -0.317 29.344 29.700 -0.065 0.000 0.749 90 E HN 0.350 nan 8.360 nan 0.000 0.453 91 M N 0.860 120.405 119.600 -0.091 0.000 2.080 91 M HA -0.135 4.345 4.480 0.000 0.000 0.260 91 M C 2.155 178.406 176.300 -0.082 0.000 1.068 91 M CA 2.386 57.642 55.300 -0.074 0.000 1.109 91 M CB -0.749 31.814 32.600 -0.063 0.000 1.342 91 M HN 0.147 nan 8.290 nan 0.000 0.405 92 A N -0.697 122.049 122.820 -0.124 0.000 2.067 92 A HA -0.083 4.237 4.320 0.000 0.000 0.219 92 A C 1.946 179.475 177.584 -0.093 0.000 1.158 92 A CA 1.625 53.592 52.037 -0.117 0.000 0.661 92 A CB -0.560 18.319 19.000 -0.201 0.000 0.801 92 A HN 0.627 nan 8.150 nan 0.000 0.452 93 M N -1.535 118.004 119.600 -0.102 0.000 2.068 93 M HA 0.005 4.485 4.480 0.000 0.000 0.220 93 M C 2.057 178.322 176.300 -0.058 0.000 1.246 93 M CA 0.931 56.186 55.300 -0.075 0.000 1.126 93 M CB -0.689 31.863 32.600 -0.080 0.000 1.088 93 M HN 0.103 nan 8.290 nan 0.000 0.435 94 V N 1.128 121.008 119.914 -0.057 0.000 2.233 94 V HA -0.388 3.732 4.120 0.000 0.000 0.256 94 V C 2.390 178.459 176.094 -0.042 0.000 1.069 94 V CA 2.761 65.033 62.300 -0.047 0.000 1.054 94 V CB -1.802 29.995 31.823 -0.044 0.000 0.664 94 V HN 0.672 nan 8.190 nan 0.000 0.453 95 T N 0.501 115.031 114.554 -0.040 0.000 2.624 95 T HA -0.270 4.080 4.350 0.000 0.000 0.268 95 T C 1.770 176.452 174.700 -0.031 0.000 1.041 95 T CA 2.093 64.173 62.100 -0.033 0.000 1.159 95 T CB -0.574 68.275 68.868 -0.032 0.000 0.863 95 T HN 0.667 nan 8.240 nan 0.000 0.434 96 A N 0.427 123.229 122.820 -0.032 0.000 2.238 96 A HA 0.096 4.416 4.320 0.000 0.000 0.208 96 A C 2.093 179.659 177.584 -0.030 0.000 1.177 96 A CA 0.494 52.516 52.037 -0.026 0.000 0.804 96 A CB -0.052 18.936 19.000 -0.020 0.000 0.823 96 A HN 0.196 nan 8.150 nan 0.000 0.482 97 K N -0.036 120.343 120.400 -0.036 0.000 2.287 97 K HA 0.004 4.324 4.320 0.000 0.000 0.199 97 K C 1.401 177.972 176.600 -0.048 0.000 1.061 97 K CA 1.037 57.299 56.287 -0.041 0.000 0.976 97 K CB -0.370 32.104 32.500 -0.043 0.000 0.898 97 K HN 0.807 nan 8.250 nan 0.000 0.492 98 Q N 0.950 120.724 119.800 -0.044 0.000 2.259 98 Q HA 0.394 4.734 4.340 0.000 0.000 0.228 98 Q C -0.099 175.876 176.000 -0.041 0.000 0.909 98 Q CA -0.255 55.522 55.803 -0.043 0.000 0.948 98 Q CB 0.017 28.732 28.738 -0.037 0.000 1.041 98 Q HN 0.007 nan 8.270 nan 0.000 0.445 99 A N 0.995 123.788 122.820 -0.044 0.000 2.332 99 A HA 0.249 4.569 4.320 0.000 0.000 0.258 99 A C 0.824 178.381 177.584 -0.044 0.000 1.087 99 A CA -0.580 51.434 52.037 -0.039 0.000 0.802 99 A CB 0.572 19.551 19.000 -0.035 0.000 1.042 99 A HN 0.518 nan 8.150 nan 0.000 0.489 100 R N 0.603 121.082 120.500 -0.036 0.000 2.159 100 R HA -0.108 4.232 4.340 0.000 0.000 0.237 100 R C 1.260 177.534 176.300 -0.044 0.000 1.131 100 R CA 1.614 57.692 56.100 -0.036 0.000 0.982 100 R CB -0.260 30.024 30.300 -0.026 0.000 0.868 100 R HN 0.812 nan 8.270 nan 0.000 0.453 101 S N 0.746 116.420 115.700 -0.044 0.000 3.033 101 S HA 0.091 4.561 4.470 0.000 0.000 0.258 101 S C 0.863 175.416 174.600 -0.078 0.000 1.207 101 S CA -0.159 58.012 58.200 -0.048 0.000 1.248 101 S CB -0.192 62.988 63.200 -0.034 0.000 0.932 101 S HN 0.415 nan 8.310 nan 0.000 0.472 102 R N -1.251 119.186 120.500 -0.105 0.000 2.721 102 R HA 0.211 4.551 4.340 0.000 0.000 0.030 102 R C 1.155 177.348 176.300 -0.178 0.000 0.818 102 R CA 0.037 56.023 56.100 -0.190 0.000 3.192 102 R CB -1.395 28.789 30.300 -0.193 0.000 0.977 102 R HN 0.699 nan 8.270 nan 0.000 0.543 103 G N 3.106 111.838 108.800 -0.114 0.000 2.594 103 G HA2 -0.320 3.640 3.960 0.000 0.000 0.297 103 G HA3 -0.320 3.640 3.960 0.000 0.000 0.297 103 G C 0.119 174.972 174.900 -0.078 0.000 1.273 103 G CA 1.390 46.442 45.100 -0.080 0.000 0.974 103 G HN 0.745 nan 8.290 nan 0.000 0.552 104 M N -2.509 117.065 119.600 -0.044 0.000 7.318 104 M HA -0.154 4.326 4.480 0.000 0.000 0.157 104 M C 0.315 176.607 176.300 -0.013 0.000 0.481 104 M CA 0.906 56.198 55.300 -0.014 0.000 1.311 104 M CB -1.222 31.389 32.600 0.019 0.000 0.422 104 M HN 1.012 nan 8.290 nan 0.000 0.190 105 T N 3.884 118.437 114.554 -0.002 0.000 2.761 105 T HA 0.329 4.679 4.350 0.000 0.000 0.287 105 T C -2.039 172.651 174.700 -0.016 0.000 0.931 105 T CA -0.671 61.423 62.100 -0.010 0.000 1.164 105 T CB -0.206 68.658 68.868 -0.008 0.000 0.876 105 T HN 0.299 nan 8.240 nan 0.000 0.534 106 P HA 0.262 nan 4.420 nan 0.000 0.274 106 P C -0.780 176.485 177.300 -0.058 0.000 1.246 106 P CA -0.486 62.587 63.100 -0.044 0.000 0.795 106 P CB 0.735 32.407 31.700 -0.047 0.000 1.006 107 T N 1.590 116.090 114.554 -0.090 0.000 3.103 107 T HA 0.369 4.719 4.350 0.000 0.000 0.352 107 T C 0.287 174.894 174.700 -0.154 0.000 1.048 107 T CA -0.361 61.670 62.100 -0.115 0.000 1.175 107 T CB -0.340 68.444 68.868 -0.141 0.000 1.029 107 T HN 0.222 nan 8.240 nan 0.000 0.498 108 I N 2.482 122.987 120.570 -0.108 0.000 2.598 108 I HA 0.418 4.588 4.170 0.000 0.000 0.284 108 I C 0.678 176.736 176.117 -0.099 0.000 1.140 108 I CA -0.116 61.125 61.300 -0.098 0.000 1.420 108 I CB 0.492 38.454 38.000 -0.063 0.000 1.387 108 I HN 0.609 nan 8.210 nan 0.000 0.553 109 A N 7.918 130.677 122.820 -0.102 0.000 2.483 109 A HA 0.616 4.936 4.320 0.000 0.000 0.308 109 A C -0.730 176.889 177.584 0.058 0.000 1.291 109 A CA -0.552 51.468 52.037 -0.028 0.000 0.774 109 A CB 0.298 19.245 19.000 -0.088 0.000 1.134 109 A HN 0.569 nan 8.150 nan 0.000 0.471 110 L N 3.141 124.391 121.223 0.044 0.000 2.385 110 L HA 0.224 4.564 4.340 0.000 0.000 0.285 110 L C 0.711 177.625 176.870 0.073 0.000 1.125 110 L CA 0.608 55.479 54.840 0.050 0.000 0.890 110 L CB 0.238 42.312 42.059 0.025 0.000 1.251 110 L HN 0.704 nan 8.230 nan 0.000 0.445 111 L N 1.904 123.185 121.223 0.097 0.000 2.688 111 L HA 0.109 4.449 4.340 0.000 0.000 0.234 111 L C 0.898 177.808 176.870 0.066 0.000 1.192 111 L CA -0.287 54.604 54.840 0.084 0.000 0.984 111 L CB -0.895 41.218 42.059 0.091 0.000 1.232 111 L HN 0.668 nan 8.230 nan 0.000 0.465 112 T N -3.156 111.438 114.554 0.066 0.000 2.908 112 T HA 0.018 4.368 4.350 0.000 0.000 0.301 112 T C -0.111 174.623 174.700 0.057 0.000 1.019 112 T CA -0.567 61.574 62.100 0.067 0.000 1.152 112 T CB 1.131 70.037 68.868 0.062 0.000 0.966 112 T HN 0.055 nan 8.240 nan 0.000 0.540 113 D N 1.798 122.234 120.400 0.059 0.000 2.274 113 D HA 0.546 5.186 4.640 0.000 0.000 0.239 113 D C 0.949 177.282 176.300 0.054 0.000 1.104 113 D CA 1.119 55.152 54.000 0.054 0.000 0.840 113 D CB 0.386 41.215 40.800 0.049 0.000 1.100 113 D HN 1.088 nan 8.370 nan 0.000 0.477 114 G N 3.337 112.170 108.800 0.056 0.000 2.645 114 G HA2 -0.234 3.726 3.960 0.000 0.000 0.239 114 G HA3 -0.234 3.726 3.960 0.000 0.000 0.239 114 G C 0.039 174.967 174.900 0.047 0.000 1.331 114 G CA -0.303 44.828 45.100 0.052 0.000 0.890 114 G HN 0.710 nan 8.290 nan 0.000 0.572 115 R N -0.261 120.264 120.500 0.041 0.000 2.783 115 R HA 0.533 4.873 4.340 0.000 0.000 0.276 115 R C 0.786 177.110 176.300 0.041 0.000 1.223 115 R CA 0.145 56.267 56.100 0.037 0.000 1.173 115 R CB -0.035 30.284 30.300 0.032 0.000 1.157 115 R HN 1.092 nan 8.270 nan 0.000 0.600 116 G N -0.552 108.270 108.800 0.037 0.000 2.566 116 G HA2 0.154 4.114 3.960 0.000 0.000 0.311 116 G HA3 0.154 4.114 3.960 0.000 0.000 0.311 116 G C -0.285 174.636 174.900 0.035 0.000 1.322 116 G CA -0.603 44.521 45.100 0.041 0.000 0.969 116 G HN 0.407 nan 8.290 nan 0.000 0.490 117 N N 0.658 119.382 118.700 0.040 0.000 2.220 117 N HA 0.017 4.757 4.740 0.000 0.000 0.182 117 N C 0.978 176.505 175.510 0.029 0.000 1.023 117 N CA 0.574 53.644 53.050 0.033 0.000 0.856 117 N CB 0.081 38.590 38.487 0.036 0.000 0.997 117 N HN 0.508 nan 8.380 nan 0.000 0.429 118 I N 1.835 122.425 120.570 0.032 0.000 2.379 118 I HA 0.151 4.321 4.170 0.000 0.000 0.290 118 I C 0.526 176.653 176.117 0.016 0.000 1.063 118 I CA -0.675 60.640 61.300 0.024 0.000 1.351 118 I CB 0.756 38.772 38.000 0.027 0.000 1.410 118 I HN -0.011 nan 8.210 nan 0.000 0.505 119 A N 6.896 129.723 122.820 0.012 0.000 2.561 119 A HA 0.164 4.484 4.320 0.000 0.000 0.234 119 A C 1.046 178.632 177.584 0.003 0.000 1.055 119 A CA 0.100 52.142 52.037 0.008 0.000 0.756 119 A CB 0.335 19.339 19.000 0.007 0.000 0.986 119 A HN 0.855 nan 8.150 nan 0.000 0.505 120 L N 0.724 121.948 121.223 0.001 0.000 2.004 120 L HA -0.010 4.330 4.340 0.000 0.000 0.205 120 L C 1.550 178.417 176.870 -0.005 0.000 1.089 120 L CA 1.348 56.185 54.840 -0.004 0.000 0.756 120 L CB -0.884 41.172 42.059 -0.004 0.000 0.900 120 L HN 0.925 nan 8.230 nan 0.000 0.440 121 D N -0.528 119.870 120.400 -0.003 0.000 4.472 121 D HA -0.336 4.304 4.640 0.000 0.000 0.293 121 D C 1.513 177.810 176.300 -0.006 0.000 0.500 121 D CA 2.147 56.145 54.000 -0.003 0.000 1.076 121 D CB -1.528 39.271 40.800 -0.001 0.000 0.581 121 D HN 0.447 nan 8.370 nan 0.000 0.326 122 G N -0.943 107.853 108.800 -0.007 0.000 2.475 122 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 122 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 122 G C 1.478 176.371 174.900 -0.012 0.000 1.125 122 G CA 2.897 47.992 45.100 -0.008 0.000 0.755 122 G HN 0.644 nan 8.290 nan 0.000 0.565 123 T N -0.559 113.987 114.554 -0.014 0.000 2.833 123 T HA 0.120 4.470 4.350 0.000 0.000 0.269 123 T C 2.549 177.238 174.700 -0.017 0.000 1.054 123 T CA 1.665 63.754 62.100 -0.019 0.000 1.135 123 T CB -0.371 68.483 68.868 -0.024 0.000 0.869 123 T HN 0.378 nan 8.240 nan 0.000 0.466 124 A N 2.925 125.738 122.820 -0.013 0.000 1.883 124 A HA -0.160 4.160 4.320 0.000 0.000 0.217 124 A C 2.311 179.888 177.584 -0.012 0.000 1.186 124 A CA 1.925 53.955 52.037 -0.011 0.000 0.624 124 A CB -0.975 18.020 19.000 -0.008 0.000 0.822 124 A HN 0.547 nan 8.150 nan 0.000 0.444 125 N N -0.705 117.989 118.700 -0.011 0.000 2.223 125 N HA -0.124 4.616 4.740 0.000 0.000 0.185 125 N C 1.737 177.239 175.510 -0.013 0.000 1.016 125 N CA 1.415 54.458 53.050 -0.010 0.000 0.863 125 N CB -0.371 38.110 38.487 -0.009 0.000 0.983 125 N HN 0.603 nan 8.380 nan 0.000 0.429 126 R N 0.836 121.327 120.500 -0.015 0.000 2.153 126 R HA 0.009 4.349 4.340 0.000 0.000 0.218 126 R C 1.754 178.041 176.300 -0.020 0.000 1.072 126 R CA 0.531 56.621 56.100 -0.018 0.000 0.990 126 R CB 0.068 30.356 30.300 -0.020 0.000 0.889 126 R HN 0.170 nan 8.270 nan 0.000 0.452 127 E N 1.320 121.507 120.200 -0.021 0.000 2.114 127 E HA -0.243 4.107 4.350 0.000 0.000 0.199 127 E C 1.804 178.391 176.600 -0.021 0.000 1.008 127 E CA 1.449 57.836 56.400 -0.023 0.000 0.810 127 E CB -0.211 29.477 29.700 -0.020 0.000 0.739 127 E HN 0.428 nan 8.360 nan 0.000 0.456 128 L N 0.206 121.419 121.223 -0.018 0.000 2.270 128 L HA -0.238 4.102 4.340 0.000 0.000 0.217 128 L C 2.607 179.467 176.870 -0.018 0.000 1.107 128 L CA 1.005 55.835 54.840 -0.016 0.000 0.772 128 L CB -0.614 41.437 42.059 -0.013 0.000 0.902 128 L HN 0.134 nan 8.230 nan 0.000 0.439 129 A N -0.050 122.758 122.820 -0.020 0.000 1.930 129 A HA -0.023 4.297 4.320 0.000 0.000 0.217 129 A C 2.354 179.924 177.584 -0.023 0.000 1.175 129 A CA 1.713 53.737 52.037 -0.021 0.000 0.627 129 A CB -0.652 18.335 19.000 -0.021 0.000 0.815 129 A HN 0.435 nan 8.150 nan 0.000 0.443 130 G N -1.997 106.787 108.800 -0.027 0.000 2.720 130 G HA2 0.399 4.359 3.960 0.000 0.000 0.204 130 G HA3 0.399 4.359 3.960 0.000 0.000 0.204 130 G C 0.211 175.093 174.900 -0.030 0.000 1.113 130 G CA 0.595 45.676 45.100 -0.030 0.000 0.805 130 G HN 0.530 nan 8.290 nan 0.000 0.536 131 E N -1.757 118.426 120.200 -0.028 0.000 9.238 131 E HA -0.192 4.158 4.350 0.000 0.000 0.434 131 E C -0.435 176.146 176.600 -0.032 0.000 1.429 131 E CA 0.414 56.799 56.400 -0.026 0.000 2.485 131 E CB -0.537 29.150 29.700 -0.022 0.000 1.045 131 E HN 0.164 nan 8.360 nan 0.000 0.377 132 Q N -3.272 116.510 119.800 -0.029 0.000 2.468 132 Q HA -0.234 4.106 4.340 0.000 0.000 0.289 132 Q C -0.559 175.418 176.000 -0.037 0.000 1.299 132 Q CA 1.355 57.139 55.803 -0.033 0.000 0.838 132 Q CB -2.304 26.410 28.738 -0.041 0.000 1.195 132 Q HN 0.681 nan 8.270 nan 0.000 0.456 133 A N 1.188 123.990 122.820 -0.030 0.000 2.797 133 A HA 0.391 4.711 4.320 0.000 0.000 0.296 133 A C 0.937 178.510 177.584 -0.018 0.000 1.580 133 A CA 0.479 52.500 52.037 -0.027 0.000 1.277 133 A CB -0.244 18.742 19.000 -0.023 0.000 1.101 133 A HN 0.353 nan 8.150 nan 0.000 0.562 134 T N -0.428 114.114 114.554 -0.019 0.000 2.913 134 T HA 0.497 4.847 4.350 0.000 0.000 0.297 134 T C -0.168 174.538 174.700 0.010 0.000 1.029 134 T CA -0.514 61.585 62.100 -0.003 0.000 1.104 134 T CB 1.124 69.994 68.868 0.002 0.000 0.964 134 T HN 0.443 nan 8.240 nan 0.000 0.532 135 K N 2.527 122.935 120.400 0.014 0.000 2.507 135 K HA 0.469 4.789 4.320 0.000 0.000 0.253 135 K C -1.249 175.364 176.600 0.021 0.000 0.969 135 K CA -0.782 55.516 56.287 0.019 0.000 0.908 135 K CB 0.862 33.370 32.500 0.013 0.000 1.127 135 K HN 0.550 nan 8.250 nan 0.000 0.437 136 V N 4.268 124.202 119.914 0.032 0.000 2.356 136 V HA 0.289 4.409 4.120 0.000 0.000 0.258 136 V C 0.476 176.578 176.094 0.014 0.000 1.065 136 V CA -0.576 61.739 62.300 0.024 0.000 0.935 136 V CB 0.587 32.434 31.823 0.040 0.000 1.061 136 V HN 0.864 nan 8.190 nan 0.000 0.484 137 A N 7.061 129.879 122.820 -0.005 0.000 2.993 137 A HA 0.172 4.492 4.320 0.000 0.000 0.281 137 A C 0.802 178.387 177.584 0.002 0.000 1.847 137 A CA -0.082 51.954 52.037 -0.001 0.000 1.470 137 A CB -0.632 18.357 19.000 -0.019 0.000 1.028 137 A HN 0.764 nan 8.150 nan 0.000 0.604 138 R N 1.080 121.597 120.500 0.029 0.000 2.389 138 R HA 0.352 4.692 4.340 0.000 0.000 0.295 138 R C 0.417 176.771 176.300 0.089 0.000 1.075 138 R CA 0.544 56.672 56.100 0.047 0.000 1.005 138 R CB 1.002 31.327 30.300 0.042 0.000 0.987 138 R HN 0.573 nan 8.270 nan 0.000 0.452 139 A N 4.659 127.564 122.820 0.141 0.000 2.674 139 A HA 0.138 4.458 4.320 0.000 0.000 0.286 139 A C 1.264 178.935 177.584 0.145 0.000 0.980 139 A CA -0.422 51.716 52.037 0.168 0.000 1.028 139 A CB 0.106 19.288 19.000 0.304 0.000 1.199 139 A HN 0.547 nan 8.150 nan 0.000 0.499 140 I N -0.143 120.498 120.570 0.119 0.000 2.052 140 I HA -0.216 3.954 4.170 0.000 0.000 0.235 140 I C 2.479 178.657 176.117 0.103 0.000 1.046 140 I CA 1.732 63.105 61.300 0.122 0.000 1.308 140 I CB -1.096 36.951 38.000 0.078 0.000 1.031 140 I HN 0.476 nan 8.210 nan 0.000 0.395 141 R N 1.245 121.789 120.500 0.072 0.000 2.148 141 R HA 0.013 4.353 4.340 0.000 0.000 0.227 141 R C 2.096 178.422 176.300 0.044 0.000 1.103 141 R CA 1.393 57.525 56.100 0.053 0.000 0.983 141 R CB -0.674 29.650 30.300 0.040 0.000 0.874 141 R HN 0.404 nan 8.270 nan 0.000 0.451 142 A N -0.762 122.088 122.820 0.050 0.000 2.172 142 A HA -0.021 4.299 4.320 0.000 0.000 0.216 142 A C 1.869 179.459 177.584 0.011 0.000 1.154 142 A CA 1.281 53.337 52.037 0.032 0.000 0.701 142 A CB -0.375 18.652 19.000 0.045 0.000 0.789 142 A HN 0.330 nan 8.150 nan 0.000 0.465 143 S N -0.449 115.266 115.700 0.026 0.000 2.500 143 S HA -0.038 4.432 4.470 0.000 0.000 0.239 143 S C 1.677 176.257 174.600 -0.032 0.000 0.989 143 S CA 0.934 59.130 58.200 -0.008 0.000 0.951 143 S CB -0.154 63.062 63.200 0.027 0.000 0.759 143 S HN 0.763 nan 8.310 nan 0.000 0.523 144 G N 0.792 109.583 108.800 -0.015 0.000 3.088 144 G HA2 0.326 4.286 3.960 0.000 0.000 0.217 144 G HA3 0.326 4.286 3.960 0.000 0.000 0.217 144 G C 0.234 175.122 174.900 -0.021 0.000 1.159 144 G CA -0.116 44.972 45.100 -0.021 0.000 0.760 144 G HN 0.439 nan 8.290 nan 0.000 0.550 145 M N -1.558 118.029 119.600 -0.022 0.000 2.471 145 M HA 0.439 4.919 4.480 0.000 0.000 0.284 145 M C -3.529 172.756 176.300 -0.025 0.000 1.203 145 M CA -2.727 52.561 55.300 -0.020 0.000 0.915 145 M CB 0.832 33.426 32.600 -0.010 0.000 1.734 145 M HN -0.263 nan 8.290 nan 0.000 0.485 146 P HA 0.232 nan 4.420 nan 0.000 0.254 146 P C 0.636 177.926 177.300 -0.015 0.000 1.186 146 P CA 0.521 63.605 63.100 -0.027 0.000 0.868 146 P CB 0.175 31.863 31.700 -0.021 0.000 0.856 147 A N 3.976 126.786 122.820 -0.016 0.000 1.842 147 A HA -0.191 4.129 4.320 0.000 0.000 0.217 147 A C 1.787 179.377 177.584 0.010 0.000 1.206 147 A CA 2.372 54.411 52.037 0.004 0.000 0.630 147 A CB -1.205 17.806 19.000 0.018 0.000 0.839 147 A HN 0.355 nan 8.150 nan 0.000 0.447 148 V N -1.099 118.822 119.914 0.010 0.000 0.647 148 V HA -0.475 3.645 4.120 0.000 0.000 0.092 148 V C 1.983 178.089 176.094 0.020 0.000 1.352 148 V CA 2.680 64.988 62.300 0.014 0.000 3.237 148 V CB -1.652 30.175 31.823 0.007 0.000 0.480 148 V HN 0.608 nan 8.190 nan 0.000 0.479 149 I N 0.035 120.615 120.570 0.017 0.000 2.264 149 I HA -0.238 3.932 4.170 0.000 0.000 0.248 149 I C 2.262 178.393 176.117 0.024 0.000 1.111 149 I CA 2.374 63.684 61.300 0.018 0.000 1.382 149 I CB -0.334 37.675 38.000 0.015 0.000 1.060 149 I HN 0.477 nan 8.210 nan 0.000 0.418 150 I N 1.090 121.676 120.570 0.027 0.000 2.163 150 I HA -0.331 3.839 4.170 0.000 0.000 0.243 150 I C 2.001 178.143 176.117 0.042 0.000 1.085 150 I CA 1.895 63.217 61.300 0.035 0.000 1.347 150 I CB -0.665 37.359 38.000 0.041 0.000 1.044 150 I HN 0.247 nan 8.210 nan 0.000 0.408 151 D N 0.404 120.832 120.400 0.047 0.000 2.123 151 D HA -0.172 4.468 4.640 0.000 0.000 0.196 151 D C 2.051 178.374 176.300 0.038 0.000 0.992 151 D CA 1.744 55.776 54.000 0.054 0.000 0.833 151 D CB -0.298 40.539 40.800 0.061 0.000 0.954 151 D HN 0.253 nan 8.370 nan 0.000 0.455 152 T N -0.307 114.265 114.554 0.031 0.000 2.962 152 T HA -0.043 4.307 4.350 0.000 0.000 0.270 152 T C 1.887 176.600 174.700 0.022 0.000 1.088 152 T CA 1.086 63.200 62.100 0.024 0.000 1.127 152 T CB -0.141 68.739 68.868 0.020 0.000 0.883 152 T HN 0.225 nan 8.240 nan 0.000 0.493 153 A N 0.852 123.686 122.820 0.025 0.000 2.081 153 A HA 0.186 4.506 4.320 0.000 0.000 0.214 153 A C 2.171 179.769 177.584 0.024 0.000 1.158 153 A CA 0.538 52.589 52.037 0.023 0.000 0.724 153 A CB -0.245 18.770 19.000 0.024 0.000 0.826 153 A HN 0.276 nan 8.150 nan 0.000 0.463 154 M N -0.486 119.131 119.600 0.028 0.000 2.287 154 M HA 0.048 4.528 4.480 0.000 0.000 0.266 154 M C 2.074 178.387 176.300 0.021 0.000 1.079 154 M CA 1.008 56.325 55.300 0.027 0.000 1.146 154 M CB -1.129 31.492 32.600 0.035 0.000 1.374 154 M HN 0.389 nan 8.290 nan 0.000 0.435 155 R N 0.490 121.002 120.500 0.021 0.000 2.080 155 R HA -0.107 4.233 4.340 0.000 0.000 0.236 155 R C -1.007 175.300 176.300 0.012 0.000 1.137 155 R CA 1.265 57.375 56.100 0.017 0.000 0.943 155 R CB -1.815 28.496 30.300 0.018 0.000 0.846 155 R HN 0.295 nan 8.270 nan 0.000 0.431 156 P HA 0.049 nan 4.420 nan 0.000 0.228 156 P C -0.876 176.427 177.300 0.006 0.000 1.748 156 P CA 0.699 63.803 63.100 0.008 0.000 0.909 156 P CB -0.198 31.506 31.700 0.008 0.000 1.882 157 N N 0.018 118.721 118.700 0.006 0.000 2.672 157 N HA 0.146 4.886 4.740 0.000 0.000 0.229 157 N C -1.705 173.804 175.510 -0.001 0.000 1.043 157 N CA -0.157 52.895 53.050 0.003 0.000 0.932 157 N CB -0.613 37.878 38.487 0.006 0.000 1.500 157 N HN 0.280 nan 8.380 nan 0.000 0.445 158 P HA 0.154 nan 4.420 nan 0.000 0.272 158 P C -0.391 176.906 177.300 -0.004 0.000 1.240 158 P CA 0.038 63.136 63.100 -0.004 0.000 0.791 158 P CB 0.962 32.661 31.700 -0.001 0.000 0.978 159 A N 1.731 124.547 122.820 -0.007 0.000 3.474 159 A HA 0.287 4.607 4.320 0.000 0.000 0.159 159 A C 0.148 177.729 177.584 -0.005 0.000 1.939 159 A CA -0.251 51.782 52.037 -0.007 0.000 1.265 159 A CB -1.008 17.986 19.000 -0.010 0.000 1.818 159 A HN 0.494 nan 8.150 nan 0.000 0.767 160 L N 0.415 121.635 121.223 -0.006 0.000 2.540 160 L HA 0.202 4.542 4.340 0.000 0.000 0.276 160 L C -0.479 176.389 176.870 -0.003 0.000 1.212 160 L CA 0.120 54.958 54.840 -0.004 0.000 0.893 160 L CB 0.220 42.276 42.059 -0.005 0.000 1.138 160 L HN 0.450 nan 8.230 nan 0.000 0.491 161 V N 2.528 122.441 119.914 -0.001 0.000 5.198 161 V HA -0.226 3.894 4.120 0.000 0.000 0.348 161 V C 1.117 177.211 176.094 0.000 0.000 0.661 161 V CA 0.988 63.288 62.300 -0.000 0.000 1.358 161 V CB -1.426 30.396 31.823 -0.001 0.000 1.628 161 V HN 1.082 nan 8.190 nan 0.000 0.466 162 D N 2.805 123.206 120.400 0.002 0.000 2.103 162 D HA -0.121 4.519 4.640 0.000 0.000 0.199 162 D C 1.828 178.130 176.300 0.004 0.000 0.978 162 D CA 1.578 55.579 54.000 0.003 0.000 0.829 162 D CB 0.115 40.917 40.800 0.004 0.000 0.981 162 D HN 0.592 nan 8.370 nan 0.000 0.464 163 L N 0.911 122.137 121.223 0.005 0.000 2.051 163 L HA -0.190 4.150 4.340 0.000 0.000 0.214 163 L C 2.690 179.563 176.870 0.005 0.000 1.076 163 L CA 1.661 56.504 54.840 0.006 0.000 0.758 163 L CB -0.663 41.400 42.059 0.007 0.000 0.890 163 L HN 0.098 nan 8.230 nan 0.000 0.433 164 A N -0.626 122.196 122.820 0.004 0.000 2.239 164 A HA -0.035 4.285 4.320 0.000 0.000 0.209 164 A C 2.079 179.665 177.584 0.004 0.000 1.171 164 A CA 0.777 52.817 52.037 0.004 0.000 0.768 164 A CB -0.326 18.676 19.000 0.003 0.000 0.790 164 A HN 0.436 nan 8.150 nan 0.000 0.478 165 R N -1.168 119.334 120.500 0.003 0.000 2.517 165 R HA 0.046 4.386 4.340 0.000 0.000 0.265 165 R C 0.050 176.353 176.300 0.006 0.000 0.921 165 R CA 0.734 56.836 56.100 0.004 0.000 1.054 165 R CB 0.286 30.587 30.300 0.001 0.000 1.340 165 R HN 0.450 nan 8.270 nan 0.000 0.551 166 T N 0.561 115.117 114.554 0.004 0.000 3.781 166 T HA 0.286 4.636 4.350 0.000 0.000 0.286 166 T C 0.436 175.132 174.700 -0.007 0.000 1.277 166 T CA -0.226 61.875 62.100 0.001 0.000 1.136 166 T CB -0.011 68.858 68.868 0.002 0.000 1.202 166 T HN -0.170 nan 8.240 nan 0.000 0.884 167 M N 3.168 122.765 119.600 -0.005 0.000 2.143 167 M HA 0.297 4.777 4.480 0.000 0.000 0.348 167 M C 0.365 176.639 176.300 -0.044 0.000 1.375 167 M CA -0.924 54.368 55.300 -0.014 0.000 1.124 167 M CB 0.051 32.654 32.600 0.004 0.000 1.669 167 M HN 0.534 nan 8.290 nan 0.000 0.469 168 D N 3.039 123.389 120.400 -0.084 0.000 2.368 168 D HA 0.447 5.087 4.640 0.000 0.000 0.240 168 D C -0.418 175.787 176.300 -0.158 0.000 1.169 168 D CA 0.143 54.034 54.000 -0.182 0.000 0.906 168 D CB 0.830 41.457 40.800 -0.288 0.000 1.187 168 D HN 0.726 nan 8.370 nan 0.000 0.435 169 A N 2.593 125.294 122.820 -0.199 0.000 3.426 169 A HA 0.137 4.457 4.320 0.000 0.000 0.222 169 A C 0.316 177.898 177.584 -0.003 0.000 1.090 169 A CA -0.500 51.488 52.037 -0.082 0.000 1.026 169 A CB -0.440 18.538 19.000 -0.036 0.000 1.342 169 A HN 0.620 nan 8.150 nan 0.000 0.695 170 H N -0.109 119.000 119.070 0.066 0.000 2.253 170 H HA -0.097 4.459 4.556 0.000 0.000 0.296 170 H C 0.401 175.822 175.328 0.155 0.000 1.067 170 H CA 2.163 58.265 56.048 0.090 0.000 1.245 170 H CB -0.237 29.574 29.762 0.082 0.000 1.364 170 H HN 0.598 nan 8.280 nan 0.000 0.494 171 Y N 0.863 121.249 120.300 0.143 0.000 2.352 171 Y HA 0.183 4.733 4.550 0.000 0.000 0.326 171 Y C 1.432 177.356 175.900 0.040 0.000 1.166 171 Y CA -1.262 56.881 58.100 0.072 0.000 1.182 171 Y CB 0.389 38.883 38.460 0.057 0.000 1.216 171 Y HN -0.016 nan 8.280 nan 0.000 0.474 172 I N 3.205 123.516 120.570 -0.431 0.000 2.399 172 I HA -0.314 3.856 4.170 0.000 0.000 0.254 172 I C 2.035 177.904 176.117 -0.413 0.000 1.146 172 I CA 1.595 62.656 61.300 -0.399 0.000 1.412 172 I CB -0.576 37.194 38.000 -0.383 0.000 1.076 172 I HN 0.729 nan 8.210 nan 0.000 0.432 173 A N 1.034 123.482 122.820 -0.619 0.000 2.066 173 A HA -0.015 4.305 4.320 0.000 0.000 0.218 173 A C 2.299 179.822 177.584 -0.102 0.000 1.157 173 A CA 0.830 52.694 52.037 -0.289 0.000 0.670 173 A CB -0.461 18.431 19.000 -0.180 0.000 0.804 173 A HN 0.384 nan 8.150 nan 0.000 0.453 174 L N -0.606 120.587 121.223 -0.050 0.000 2.027 174 L HA -0.105 4.235 4.340 0.000 0.000 0.206 174 L C -0.484 176.369 176.870 -0.029 0.000 1.074 174 L CA 1.249 56.088 54.840 -0.002 0.000 0.745 174 L CB -1.644 40.436 42.059 0.034 0.000 0.898 174 L HN 0.180 nan 8.230 nan 0.000 0.433 175 P HA -0.234 nan 4.420 nan 0.000 0.219 175 P C 1.242 178.514 177.300 -0.047 0.000 1.145 175 P CA 1.417 64.486 63.100 -0.052 0.000 0.813 175 P CB -0.202 31.454 31.700 -0.073 0.000 0.771 176 R N -0.644 119.826 120.500 -0.050 0.000 2.096 176 R HA -0.060 4.280 4.340 0.000 0.000 0.235 176 R C 2.008 178.299 176.300 -0.015 0.000 1.127 176 R CA 1.763 57.839 56.100 -0.040 0.000 0.968 176 R CB -1.320 28.954 30.300 -0.044 0.000 0.861 176 R HN 0.082 nan 8.270 nan 0.000 0.440 177 A N 1.452 124.267 122.820 -0.008 0.000 1.903 177 A HA -0.070 4.250 4.320 0.000 0.000 0.213 177 A C 2.333 179.938 177.584 0.036 0.000 1.185 177 A CA 1.383 53.425 52.037 0.008 0.000 0.628 177 A CB -0.820 18.181 19.000 0.003 0.000 0.830 177 A HN 0.586 nan 8.150 nan 0.000 0.446 178 T N -1.529 113.037 114.554 0.020 0.000 2.915 178 T HA 0.053 4.403 4.350 0.000 0.000 0.269 178 T C 1.930 176.653 174.700 0.037 0.000 1.071 178 T CA 1.421 63.537 62.100 0.027 0.000 1.132 178 T CB -0.587 68.283 68.868 0.003 0.000 0.878 178 T HN 0.546 nan 8.240 nan 0.000 0.479 179 A N 1.905 124.738 122.820 0.022 0.000 1.903 179 A HA -0.262 4.058 4.320 0.000 0.000 0.219 179 A C 2.146 179.754 177.584 0.040 0.000 1.191 179 A CA 2.449 54.493 52.037 0.012 0.000 0.638 179 A CB -1.391 17.596 19.000 -0.021 0.000 0.823 179 A HN 0.797 nan 8.150 nan 0.000 0.451 180 H N -0.118 118.939 119.070 -0.022 0.000 2.267 180 H HA -0.102 4.454 4.556 0.000 0.000 0.297 180 H C 1.998 177.324 175.328 -0.004 0.000 1.080 180 H CA 2.303 58.339 56.048 -0.020 0.000 1.278 180 H CB -0.169 29.580 29.762 -0.022 0.000 1.365 180 H HN 0.461 nan 8.280 nan 0.000 0.489 181 K N -0.220 120.226 120.400 0.076 0.000 2.113 181 K HA -0.214 4.106 4.320 0.000 0.000 0.208 181 K C 2.372 178.950 176.600 -0.035 0.000 1.047 181 K CA 1.939 58.239 56.287 0.022 0.000 0.928 181 K CB -0.160 32.384 32.500 0.074 0.000 0.716 181 K HN 0.414 nan 8.250 nan 0.000 0.446 182 M N 0.343 119.937 119.600 -0.011 0.000 2.065 182 M HA -0.197 4.283 4.480 0.000 0.000 0.259 182 M C 2.538 178.829 176.300 -0.015 0.000 1.069 182 M CA 1.826 57.132 55.300 0.011 0.000 1.110 182 M CB -0.486 32.153 32.600 0.064 0.000 1.328 182 M HN 0.255 nan 8.290 nan 0.000 0.405 183 A N 0.572 123.361 122.820 -0.052 0.000 1.865 183 A HA -0.215 4.105 4.320 0.000 0.000 0.217 183 A C 1.616 179.146 177.584 -0.090 0.000 1.191 183 A CA 2.419 54.415 52.037 -0.068 0.000 0.623 183 A CB -1.082 17.848 19.000 -0.117 0.000 0.826 183 A HN 0.471 nan 8.150 nan 0.000 0.444 184 D N -0.480 119.810 120.400 -0.183 0.000 2.106 184 D HA -0.124 4.516 4.640 0.000 0.000 0.191 184 D C 1.934 178.206 176.300 -0.046 0.000 0.997 184 D CA 1.672 55.594 54.000 -0.131 0.000 0.834 184 D CB -0.284 40.398 40.800 -0.197 0.000 0.956 184 D HN 0.208 nan 8.370 nan 0.000 0.448 185 V N 0.540 120.431 119.914 -0.039 0.000 2.261 185 V HA -0.205 3.915 4.120 0.000 0.000 0.246 185 V C 2.446 178.535 176.094 -0.008 0.000 1.047 185 V CA 1.264 63.556 62.300 -0.013 0.000 1.015 185 V CB -0.580 31.240 31.823 -0.006 0.000 0.642 185 V HN 0.251 nan 8.190 nan 0.000 0.446 186 L N 0.534 121.750 121.223 -0.010 0.000 2.127 186 L HA -0.129 4.211 4.340 0.000 0.000 0.211 186 L C 2.588 179.457 176.870 -0.002 0.000 1.089 186 L CA 1.612 56.447 54.840 -0.009 0.000 0.757 186 L CB -1.097 40.953 42.059 -0.014 0.000 0.899 186 L HN 0.499 nan 8.230 nan 0.000 0.434 187 G N -0.374 108.431 108.800 0.008 0.000 2.418 187 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 187 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 187 G C 1.437 176.345 174.900 0.013 0.000 1.158 187 G CA 0.614 45.729 45.100 0.025 0.000 0.771 187 G HN 0.461 nan 8.290 nan 0.000 0.545 188 A N 0.290 123.115 122.820 0.008 0.000 2.327 188 A HA 0.676 4.996 4.320 0.000 0.000 0.228 188 A C 1.432 179.016 177.584 0.000 0.000 1.275 188 A CA 0.635 52.674 52.037 0.004 0.000 0.875 188 A CB -0.358 18.646 19.000 0.006 0.000 0.925 188 A HN 0.692 nan 8.150 nan 0.000 0.493 189 A N 0.840 123.659 122.820 -0.002 0.000 2.785 189 A HA 0.489 4.809 4.320 0.000 0.000 0.294 189 A C 0.015 177.596 177.584 -0.006 0.000 1.597 189 A CA 0.076 52.109 52.037 -0.005 0.000 1.283 189 A CB -0.896 18.098 19.000 -0.009 0.000 1.088 189 A HN 0.467 nan 8.150 nan 0.000 0.568 190 L N 2.496 123.717 121.223 -0.005 0.000 2.321 190 L HA 0.363 4.703 4.340 0.000 0.000 0.272 190 L C 0.457 177.324 176.870 -0.005 0.000 1.050 190 L CA -0.054 54.782 54.840 -0.005 0.000 0.893 190 L CB 0.495 42.551 42.059 -0.004 0.000 1.272 190 L HN 0.810 nan 8.230 nan 0.000 0.435 191 E N 1.502 121.698 120.200 -0.006 0.000 3.100 191 E HA 0.473 4.823 4.350 0.000 0.000 0.191 191 E C 0.114 176.710 176.600 -0.007 0.000 1.097 191 E CA -0.029 56.367 56.400 -0.006 0.000 1.339 191 E CB 0.918 30.613 29.700 -0.007 0.000 1.330 191 E HN 0.591 nan 8.360 nan 0.000 0.511 192 A N 0.000 122.815 122.820 -0.008 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 192 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486