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 1yjg_1_A DATA FIRST_RESID 45 DATA SEQUENCE TKNITDAVAF AKSVKDVHTL VKSIDELAKA IGKKIGANGL ETDADKNAKL DATA SEQUENCE ISGAYSVISA VDTKLASLEK KVGISDDLKG KITTVKNAST SFLTKAKSKT DATA SEQUENCE ADLGKDDVKD ADAKTAIDIA DTGAKDKGAE ELIKLNTAID ALLTSAEAAV DATA SEQUENCE TAAINAL 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.701 174.700 0.001 0.000 1.109 45 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 45 T CB 0.000 68.868 68.868 0.001 0.000 0.612 46 K N 1.285 121.685 120.400 0.000 0.000 2.211 46 K HA 0.020 4.341 4.320 0.002 0.000 0.203 46 K C 1.652 178.252 176.600 0.000 0.000 1.050 46 K CA 1.738 58.026 56.287 0.001 0.000 0.945 46 K CB -0.037 32.463 32.500 -0.000 0.000 0.732 46 K HN 0.196 nan 8.250 nan 0.000 0.451 47 N N 0.731 119.429 118.700 -0.004 0.000 2.142 47 N HA -0.117 4.624 4.740 0.002 0.000 0.186 47 N C 1.665 177.174 175.510 -0.002 0.000 1.023 47 N CA 1.211 54.256 53.050 -0.007 0.000 0.852 47 N CB -0.016 38.465 38.487 -0.011 0.000 0.998 47 N HN 0.225 nan 8.380 nan 0.000 0.424 48 I N -0.225 120.346 120.570 0.002 0.000 2.439 48 I HA -0.181 3.990 4.170 0.002 0.000 0.251 48 I C 1.403 177.528 176.117 0.014 0.000 1.139 48 I CA 1.072 62.376 61.300 0.007 0.000 1.438 48 I CB -0.093 37.910 38.000 0.005 0.000 1.085 48 I HN 0.103 nan 8.210 nan 0.000 0.427 49 T N 0.490 115.052 114.554 0.013 0.000 2.821 49 T HA -0.136 4.215 4.350 0.002 0.000 0.267 49 T C 1.387 176.105 174.700 0.030 0.000 1.046 49 T CA 1.595 63.706 62.100 0.018 0.000 1.139 49 T CB -0.242 68.634 68.868 0.014 0.000 0.871 49 T HN 0.380 nan 8.240 nan 0.000 0.454 50 D N 1.095 121.511 120.400 0.027 0.000 2.183 50 D HA 0.117 4.758 4.640 0.002 0.000 0.203 50 D C 2.269 178.610 176.300 0.068 0.000 0.969 50 D CA 0.882 54.906 54.000 0.039 0.000 0.842 50 D CB -0.334 40.472 40.800 0.010 0.000 0.957 50 D HN 0.382 nan 8.370 nan 0.000 0.484 51 A N 0.459 123.308 122.820 0.047 0.000 1.897 51 A HA -0.086 4.235 4.320 0.002 0.000 0.215 51 A C 2.453 180.102 177.584 0.108 0.000 1.181 51 A CA 0.924 53.002 52.037 0.069 0.000 0.620 51 A CB -0.674 18.344 19.000 0.030 0.000 0.821 51 A HN 0.117 nan 8.150 nan 0.000 0.443 52 V N 0.011 119.965 119.914 0.067 0.000 2.295 52 V HA -0.249 3.872 4.120 0.002 0.000 0.246 52 V C 3.083 179.214 176.094 0.061 0.000 1.049 52 V CA 1.958 64.289 62.300 0.053 0.000 1.024 52 V CB -1.250 30.591 31.823 0.030 0.000 0.648 52 V HN 0.607 nan 8.190 nan 0.000 0.447 53 A N -0.538 122.325 122.820 0.071 0.000 1.883 53 A HA -0.275 4.046 4.320 0.002 0.000 0.217 53 A C 2.131 179.766 177.584 0.084 0.000 1.186 53 A CA 2.230 54.306 52.037 0.065 0.000 0.624 53 A CB -0.781 18.260 19.000 0.068 0.000 0.822 53 A HN 0.524 nan 8.150 nan 0.000 0.444 54 F N 0.800 120.746 119.950 -0.008 0.000 2.134 54 F HA -0.047 4.478 4.527 -0.003 0.000 0.299 54 F C 2.530 178.323 175.800 -0.011 0.000 1.097 54 F CA 1.184 59.179 58.000 -0.008 0.000 1.264 54 F CB -0.360 38.635 39.000 -0.008 0.000 1.001 54 F HN 0.245 nan 8.300 nan 0.000 0.479 55 A N -0.043 122.830 122.820 0.088 0.000 1.933 55 A HA -0.191 4.131 4.320 0.002 0.000 0.218 55 A C 2.242 179.776 177.584 -0.084 0.000 1.175 55 A CA 1.714 53.748 52.037 -0.005 0.000 0.628 55 A CB -0.645 18.384 19.000 0.047 0.000 0.814 55 A HN 0.432 nan 8.150 nan 0.000 0.444 56 K N -0.238 120.128 120.400 -0.058 0.000 2.057 56 K HA -0.075 4.246 4.320 0.002 0.000 0.207 56 K C 2.358 178.899 176.600 -0.098 0.000 1.049 56 K CA 1.508 57.760 56.287 -0.059 0.000 0.931 56 K CB -0.155 32.326 32.500 -0.032 0.000 0.714 56 K HN 0.431 nan 8.250 nan 0.000 0.440 57 S N 0.389 115.997 115.700 -0.155 0.000 2.368 57 S HA -0.087 4.384 4.470 0.002 0.000 0.224 57 S C 2.011 176.475 174.600 -0.227 0.000 1.029 57 S CA 0.953 59.039 58.200 -0.190 0.000 0.988 57 S CB -0.025 63.029 63.200 -0.244 0.000 0.838 57 S HN 0.038 nan 8.310 nan 0.000 0.462 58 V N 1.841 121.561 119.914 -0.323 0.000 2.379 58 V HA -0.095 4.026 4.120 0.002 0.000 0.245 58 V C 2.404 178.430 176.094 -0.113 0.000 1.044 58 V CA 1.568 63.713 62.300 -0.259 0.000 1.036 58 V CB -0.511 31.120 31.823 -0.320 0.000 0.664 58 V HN 0.288 nan 8.190 nan 0.000 0.453 59 K N 1.118 121.455 120.400 -0.105 0.000 2.063 59 K HA -0.229 4.092 4.320 0.002 0.000 0.208 59 K C 1.800 178.400 176.600 -0.001 0.000 1.048 59 K CA 2.124 58.379 56.287 -0.053 0.000 0.928 59 K CB -0.821 31.643 32.500 -0.060 0.000 0.713 59 K HN 0.492 nan 8.250 nan 0.000 0.442 60 D N -0.620 119.758 120.400 -0.036 0.000 2.092 60 D HA -0.141 4.500 4.640 0.002 0.000 0.193 60 D C 1.746 178.032 176.300 -0.024 0.000 0.994 60 D CA 1.672 55.653 54.000 -0.030 0.000 0.828 60 D CB -0.096 40.674 40.800 -0.050 0.000 0.963 60 D HN 0.042 nan 8.370 nan 0.000 0.450 61 V N 0.345 120.237 119.914 -0.038 0.000 2.407 61 V HA -0.224 3.897 4.120 0.002 0.000 0.248 61 V C 2.439 178.525 176.094 -0.014 0.000 1.055 61 V CA 1.934 64.209 62.300 -0.041 0.000 1.049 61 V CB -0.740 31.047 31.823 -0.059 0.000 0.662 61 V HN 0.464 nan 8.190 nan 0.000 0.455 62 H N 0.297 119.320 119.070 -0.078 0.000 2.321 62 H HA -0.166 4.391 4.556 0.003 0.000 0.300 62 H C 2.365 177.657 175.328 -0.060 0.000 1.087 62 H CA 2.205 58.213 56.048 -0.065 0.000 1.319 62 H CB -0.060 29.668 29.762 -0.057 0.000 1.379 62 H HN 0.390 nan 8.280 nan 0.000 0.501 63 T N 1.746 116.330 114.554 0.050 0.000 2.708 63 T HA -0.108 4.243 4.350 0.002 0.000 0.266 63 T C 2.453 177.108 174.700 -0.076 0.000 1.037 63 T CA 1.217 63.311 62.100 -0.010 0.000 1.146 63 T CB -0.325 68.555 68.868 0.021 0.000 0.865 63 T HN 0.232 nan 8.240 nan 0.000 0.435 64 L N 0.738 121.919 121.223 -0.070 0.000 2.042 64 L HA -0.126 4.215 4.340 0.002 0.000 0.210 64 L C 2.637 179.430 176.870 -0.129 0.000 1.076 64 L CA 1.026 55.813 54.840 -0.087 0.000 0.749 64 L CB -0.735 41.276 42.059 -0.080 0.000 0.893 64 L HN 0.172 nan 8.230 nan 0.000 0.432 65 V N -0.441 119.376 119.914 -0.163 0.000 2.307 65 V HA -0.236 3.885 4.120 0.002 0.000 0.245 65 V C 2.506 178.478 176.094 -0.204 0.000 1.045 65 V CA 1.511 63.690 62.300 -0.203 0.000 1.024 65 V CB -0.482 31.212 31.823 -0.215 0.000 0.651 65 V HN 0.382 nan 8.190 nan 0.000 0.449 66 K N 0.834 121.097 120.400 -0.229 0.000 2.211 66 K HA -0.072 4.249 4.320 0.002 0.000 0.203 66 K C 2.414 178.943 176.600 -0.119 0.000 1.050 66 K CA 1.513 57.687 56.287 -0.188 0.000 0.945 66 K CB -0.792 31.584 32.500 -0.208 0.000 0.732 66 K HN 0.665 nan 8.250 nan 0.000 0.451 67 S N 1.190 116.826 115.700 -0.106 0.000 2.419 67 S HA -0.095 4.376 4.470 0.002 0.000 0.233 67 S C 1.895 176.453 174.600 -0.071 0.000 1.016 67 S CA 0.630 58.786 58.200 -0.073 0.000 0.974 67 S CB -0.277 62.885 63.200 -0.062 0.000 0.786 67 S HN 0.073 nan 8.310 nan 0.000 0.492 68 I N 2.877 123.389 120.570 -0.098 0.000 2.454 68 I HA -0.099 4.072 4.170 0.002 0.000 0.254 68 I C 1.686 177.767 176.117 -0.061 0.000 1.156 68 I CA 1.008 62.253 61.300 -0.091 0.000 1.433 68 I CB -1.500 36.411 38.000 -0.149 0.000 1.082 68 I HN 0.281 nan 8.210 nan 0.000 0.432 69 D N 0.948 121.310 120.400 -0.064 0.000 2.178 69 D HA -0.141 4.500 4.640 0.002 0.000 0.202 69 D C 2.013 178.296 176.300 -0.029 0.000 0.974 69 D CA 0.824 54.799 54.000 -0.043 0.000 0.841 69 D CB -0.018 40.754 40.800 -0.046 0.000 0.953 69 D HN 0.347 nan 8.370 nan 0.000 0.478 70 E N 0.372 120.554 120.200 -0.031 0.000 2.208 70 E HA -0.018 4.333 4.350 0.002 0.000 0.193 70 E C 2.419 179.012 176.600 -0.013 0.000 0.988 70 E CA 0.142 56.529 56.400 -0.020 0.000 0.828 70 E CB -0.075 29.612 29.700 -0.021 0.000 0.763 70 E HN 0.377 nan 8.360 nan 0.000 0.478 71 L N 0.321 121.535 121.223 -0.015 0.000 2.179 71 L HA -0.000 4.341 4.340 0.002 0.000 0.208 71 L C 2.428 179.300 176.870 0.004 0.000 1.096 71 L CA 0.828 55.666 54.840 -0.003 0.000 0.779 71 L CB -0.453 41.606 42.059 -0.001 0.000 0.922 71 L HN 0.029 nan 8.230 nan 0.000 0.443 72 A N 0.229 123.049 122.820 0.001 0.000 2.015 72 A HA -0.172 4.149 4.320 0.002 0.000 0.219 72 A C 2.208 179.796 177.584 0.005 0.000 1.163 72 A CA 1.274 53.316 52.037 0.007 0.000 0.646 72 A CB -0.266 18.737 19.000 0.005 0.000 0.806 72 A HN 0.302 nan 8.150 nan 0.000 0.448 73 K N -0.376 120.024 120.400 0.000 0.000 2.439 73 K HA 0.112 4.433 4.320 0.002 0.000 0.197 73 K C 1.615 178.217 176.600 0.003 0.000 1.041 73 K CA 0.702 56.989 56.287 0.001 0.000 0.970 73 K CB -0.086 32.412 32.500 -0.002 0.000 0.773 73 K HN 0.434 nan 8.250 nan 0.000 0.479 74 A N 0.833 123.655 122.820 0.005 0.000 2.308 74 A HA 0.158 4.479 4.320 0.002 0.000 0.217 74 A C 0.669 178.258 177.584 0.009 0.000 1.216 74 A CA -0.259 51.782 52.037 0.006 0.000 0.864 74 A CB -0.073 18.931 19.000 0.006 0.000 0.902 74 A HN 0.101 nan 8.150 nan 0.000 0.499 75 I N 0.767 121.343 120.570 0.011 0.000 2.668 75 I HA 0.202 4.373 4.170 0.002 0.000 0.285 75 I C 1.490 177.613 176.117 0.009 0.000 1.168 75 I CA 1.191 62.499 61.300 0.013 0.000 1.424 75 I CB 0.274 38.283 38.000 0.015 0.000 1.377 75 I HN 0.445 nan 8.210 nan 0.000 0.560 76 G N 4.936 113.742 108.800 0.009 0.000 2.273 76 G HA2 -0.235 3.726 3.960 0.002 0.000 0.280 76 G HA3 -0.235 3.726 3.960 0.002 0.000 0.280 76 G C -0.071 174.832 174.900 0.005 0.000 1.047 76 G CA -0.138 44.966 45.100 0.007 0.000 0.869 76 G HN 0.555 nan 8.290 nan 0.000 0.502 77 K N -0.154 120.249 120.400 0.005 0.000 2.464 77 K HA 0.461 4.782 4.320 0.002 0.000 0.253 77 K C 0.140 176.743 176.600 0.004 0.000 0.933 77 K CA -0.784 55.505 56.287 0.004 0.000 0.801 77 K CB 2.396 34.899 32.500 0.004 0.000 1.271 77 K HN 0.562 nan 8.250 nan 0.000 0.430 78 K N 1.067 121.469 120.400 0.003 0.000 2.238 78 K HA 0.541 4.862 4.320 0.002 0.000 0.239 78 K C -0.263 176.339 176.600 0.003 0.000 0.987 78 K CA -0.808 55.481 56.287 0.003 0.000 0.857 78 K CB 1.197 33.699 32.500 0.003 0.000 1.154 78 K HN 0.390 nan 8.250 nan 0.000 0.439 79 I N 2.506 123.077 120.570 0.002 0.000 2.347 79 I HA 0.153 4.324 4.170 0.002 0.000 0.294 79 I C 0.591 176.709 176.117 0.002 0.000 1.090 79 I CA -0.055 61.247 61.300 0.002 0.000 1.314 79 I CB 0.746 38.747 38.000 0.002 0.000 1.423 79 I HN 0.827 nan 8.210 nan 0.000 0.503 80 G N 3.657 112.458 108.800 0.001 0.000 2.557 80 G HA2 0.470 4.431 3.960 0.002 0.000 0.302 80 G HA3 0.470 4.431 3.960 0.002 0.000 0.302 80 G C 0.876 175.777 174.900 0.001 0.000 1.311 80 G CA -0.068 45.033 45.100 0.001 0.000 1.030 80 G HN 0.679 nan 8.290 nan 0.000 0.509 81 A N -0.561 122.260 122.820 0.001 0.000 2.067 81 A HA 0.004 4.325 4.320 0.002 0.000 0.219 81 A C 1.688 179.272 177.584 0.001 0.000 1.158 81 A CA 1.158 53.195 52.037 0.001 0.000 0.661 81 A CB -0.125 18.875 19.000 0.001 0.000 0.801 81 A HN 0.476 nan 8.150 nan 0.000 0.452 82 N N -0.877 117.823 118.700 0.001 0.000 2.200 82 N HA 0.341 5.083 4.740 0.002 0.000 0.224 82 N C 0.592 176.103 175.510 0.001 0.000 1.179 82 N CA 0.940 53.990 53.050 0.001 0.000 0.877 82 N CB 1.162 39.649 38.487 0.001 0.000 1.072 82 N HN 0.567 nan 8.380 nan 0.000 0.519 83 G N 0.370 109.171 108.800 0.001 0.000 2.306 83 G HA2 -0.107 3.854 3.960 0.002 0.000 0.262 83 G HA3 -0.107 3.854 3.960 0.002 0.000 0.262 83 G C -1.214 173.686 174.900 0.001 0.000 1.263 83 G CA -0.966 44.135 45.100 0.001 0.000 1.088 83 G HN 0.060 nan 8.290 nan 0.000 0.489 84 L N 1.196 122.420 121.223 0.001 0.000 2.462 84 L HA 0.403 4.744 4.340 0.002 0.000 0.272 84 L C 0.721 177.592 176.870 0.001 0.000 1.166 84 L CA 0.358 55.199 54.840 0.001 0.000 0.880 84 L CB 0.544 42.604 42.059 0.001 0.000 1.142 84 L HN 0.540 nan 8.230 nan 0.000 0.473 85 E N 1.425 121.626 120.200 0.002 0.000 2.277 85 E HA 0.300 4.651 4.350 0.002 0.000 0.266 85 E C -0.790 175.812 176.600 0.002 0.000 0.901 85 E CA -0.794 55.607 56.400 0.002 0.000 0.782 85 E CB 2.071 31.772 29.700 0.002 0.000 1.228 85 E HN 0.444 nan 8.360 nan 0.000 0.424 86 T N 1.830 116.385 114.554 0.002 0.000 2.853 86 T HA 0.102 4.453 4.350 0.002 0.000 0.298 86 T C -0.509 174.193 174.700 0.002 0.000 0.978 86 T CA 0.482 62.583 62.100 0.002 0.000 1.152 86 T CB 0.034 68.903 68.868 0.002 0.000 0.914 86 T HN 0.368 nan 8.240 nan 0.000 0.539 87 D N 2.001 122.403 120.400 0.003 0.000 2.584 87 D HA 0.389 5.031 4.640 0.002 0.000 0.238 87 D C -0.012 176.290 176.300 0.003 0.000 1.302 87 D CA -0.386 53.616 54.000 0.002 0.000 0.884 87 D CB 0.127 40.928 40.800 0.002 0.000 1.456 87 D HN 0.672 nan 8.370 nan 0.000 0.528 88 A N 2.851 125.673 122.820 0.003 0.000 2.547 88 A HA 0.400 4.721 4.320 0.002 0.000 0.233 88 A C 0.627 178.213 177.584 0.003 0.000 1.067 88 A CA 0.682 52.721 52.037 0.003 0.000 0.763 88 A CB 0.145 19.147 19.000 0.003 0.000 1.007 88 A HN 0.695 nan 8.150 nan 0.000 0.506 89 D N -0.344 120.058 120.400 0.004 0.000 3.831 89 D HA -0.217 4.424 4.640 0.002 0.000 0.276 89 D C 0.105 176.407 176.300 0.004 0.000 2.100 89 D CA 1.587 55.589 54.000 0.004 0.000 1.140 89 D CB -0.663 40.138 40.800 0.002 0.000 0.949 89 D HN 0.982 nan 8.370 nan 0.000 1.144 90 K N -0.784 119.618 120.400 0.002 0.000 3.096 90 K HA -0.201 4.120 4.320 0.002 0.000 0.266 90 K C 0.250 176.853 176.600 0.004 0.000 1.043 90 K CA 0.894 57.182 56.287 0.002 0.000 0.758 90 K CB -1.611 30.890 32.500 0.001 0.000 1.260 90 K HN 0.334 nan 8.250 nan 0.000 0.481 91 N N -0.098 118.606 118.700 0.006 0.000 2.398 91 N HA 0.059 4.800 4.740 0.002 0.000 0.188 91 N C 1.788 177.306 175.510 0.013 0.000 1.122 91 N CA 0.731 53.788 53.050 0.011 0.000 0.866 91 N CB 0.235 38.731 38.487 0.015 0.000 0.970 91 N HN 0.459 nan 8.380 nan 0.000 0.462 92 A N 2.043 124.866 122.820 0.005 0.000 1.896 92 A HA -0.256 4.065 4.320 0.002 0.000 0.220 92 A C 2.188 179.776 177.584 0.006 0.000 1.206 92 A CA 1.791 53.829 52.037 0.001 0.000 0.647 92 A CB -0.396 18.598 19.000 -0.010 0.000 0.828 92 A HN 0.070 nan 8.150 nan 0.000 0.455 93 K N -0.976 119.428 120.400 0.007 0.000 2.209 93 K HA -0.041 4.280 4.320 0.002 0.000 0.204 93 K C 1.735 178.351 176.600 0.026 0.000 1.048 93 K CA 1.076 57.370 56.287 0.012 0.000 0.940 93 K CB -0.461 32.044 32.500 0.008 0.000 0.729 93 K HN 0.474 nan 8.250 nan 0.000 0.451 94 L N 0.271 121.510 121.223 0.028 0.000 2.072 94 L HA -0.057 4.284 4.340 0.002 0.000 0.205 94 L C 1.468 178.374 176.870 0.060 0.000 1.079 94 L CA 1.489 56.351 54.840 0.037 0.000 0.752 94 L CB -0.257 41.819 42.059 0.029 0.000 0.906 94 L HN 0.042 nan 8.230 nan 0.000 0.436 95 I N -0.765 119.843 120.570 0.064 0.000 2.394 95 I HA -0.170 4.001 4.170 0.002 0.000 0.251 95 I C 2.470 178.669 176.117 0.137 0.000 1.136 95 I CA 1.068 62.430 61.300 0.104 0.000 1.425 95 I CB -1.833 36.215 38.000 0.079 0.000 1.079 95 I HN 0.220 nan 8.210 nan 0.000 0.425 96 S N 1.251 117.001 115.700 0.083 0.000 2.368 96 S HA -0.099 4.372 4.470 0.002 0.000 0.225 96 S C 2.202 176.891 174.600 0.148 0.000 1.030 96 S CA 1.329 59.581 58.200 0.086 0.000 0.999 96 S CB -0.727 62.485 63.200 0.021 0.000 0.844 96 S HN 0.606 nan 8.310 nan 0.000 0.459 97 G N 1.442 110.304 108.800 0.103 0.000 2.421 97 G HA2 -0.091 3.871 3.960 0.002 0.000 0.216 97 G HA3 -0.091 3.871 3.960 0.002 0.000 0.216 97 G C 1.580 176.540 174.900 0.099 0.000 1.171 97 G CA 0.935 46.086 45.100 0.086 0.000 0.775 97 G HN 0.579 nan 8.290 nan 0.000 0.543 98 A N -0.054 122.836 122.820 0.116 0.000 1.902 98 A HA -0.066 4.255 4.320 0.002 0.000 0.217 98 A C 2.216 179.892 177.584 0.152 0.000 1.181 98 A CA 1.737 53.832 52.037 0.096 0.000 0.623 98 A CB -0.752 18.325 19.000 0.129 0.000 0.818 98 A HN 0.490 nan 8.150 nan 0.000 0.443 99 Y N 0.495 120.895 120.300 0.166 0.000 2.165 99 Y HA -0.203 4.349 4.550 0.003 0.000 0.286 99 Y C 2.935 178.906 175.900 0.118 0.000 1.155 99 Y CA 1.947 60.182 58.100 0.226 0.000 1.164 99 Y CB -0.269 38.283 38.460 0.153 0.000 0.978 99 Y HN 0.330 nan 8.280 nan 0.000 0.513 100 S N -1.186 114.655 115.700 0.236 0.000 2.383 100 S HA -0.143 4.329 4.470 0.002 0.000 0.227 100 S C 1.993 176.601 174.600 0.014 0.000 1.026 100 S CA 1.275 59.552 58.200 0.127 0.000 0.981 100 S CB -0.675 62.599 63.200 0.123 0.000 0.818 100 S HN 0.305 nan 8.310 nan 0.000 0.472 101 V N 2.344 122.254 119.914 -0.006 0.000 2.358 101 V HA -0.097 4.024 4.120 0.002 0.000 0.246 101 V C 2.261 178.291 176.094 -0.107 0.000 1.047 101 V CA 1.263 63.531 62.300 -0.053 0.000 1.035 101 V CB -0.488 31.298 31.823 -0.061 0.000 0.658 101 V HN 0.495 nan 8.190 nan 0.000 0.452 102 I N -0.035 120.438 120.570 -0.161 0.000 2.676 102 I HA -0.107 4.064 4.170 0.002 0.000 0.259 102 I C 2.447 178.459 176.117 -0.176 0.000 1.194 102 I CA 1.217 62.383 61.300 -0.222 0.000 1.473 102 I CB -1.282 36.495 38.000 -0.373 0.000 1.096 102 I HN 0.266 nan 8.210 nan 0.000 0.443 103 S N 1.072 116.663 115.700 -0.182 0.000 2.387 103 S HA -0.017 4.455 4.470 0.002 0.000 0.226 103 S C 2.257 176.812 174.600 -0.074 0.000 1.026 103 S CA 1.122 59.236 58.200 -0.143 0.000 0.972 103 S CB -0.072 63.063 63.200 -0.108 0.000 0.814 103 S HN 0.527 nan 8.310 nan 0.000 0.477 104 A N 1.079 123.862 122.820 -0.062 0.000 1.930 104 A HA -0.017 4.304 4.320 0.002 0.000 0.217 104 A C 2.295 179.846 177.584 -0.054 0.000 1.175 104 A CA 1.249 53.260 52.037 -0.044 0.000 0.627 104 A CB -0.840 18.138 19.000 -0.036 0.000 0.815 104 A HN 0.327 nan 8.150 nan 0.000 0.443 105 V N 0.363 120.232 119.914 -0.075 0.000 2.295 105 V HA -0.291 3.830 4.120 0.002 0.000 0.246 105 V C 2.307 178.363 176.094 -0.063 0.000 1.049 105 V CA 2.579 64.832 62.300 -0.078 0.000 1.024 105 V CB -0.798 30.962 31.823 -0.106 0.000 0.648 105 V HN 0.720 nan 8.190 nan 0.000 0.447 106 D N -0.600 119.762 120.400 -0.064 0.000 2.123 106 D HA -0.173 4.468 4.640 0.002 0.000 0.196 106 D C 2.179 178.461 176.300 -0.029 0.000 0.992 106 D CA 1.837 55.811 54.000 -0.044 0.000 0.833 106 D CB -0.046 40.727 40.800 -0.045 0.000 0.954 106 D HN 0.398 nan 8.370 nan 0.000 0.455 107 T N -0.291 114.245 114.554 -0.029 0.000 2.746 107 T HA -0.110 4.241 4.350 0.002 0.000 0.267 107 T C 1.790 176.478 174.700 -0.019 0.000 1.039 107 T CA 1.081 63.170 62.100 -0.018 0.000 1.142 107 T CB -0.124 68.735 68.868 -0.015 0.000 0.866 107 T HN 0.167 nan 8.240 nan 0.000 0.444 108 K N 0.618 121.000 120.400 -0.030 0.000 2.148 108 K HA 0.103 4.424 4.320 0.002 0.000 0.204 108 K C 2.125 178.703 176.600 -0.035 0.000 1.050 108 K CA 0.837 57.103 56.287 -0.035 0.000 0.942 108 K CB -0.200 32.270 32.500 -0.049 0.000 0.724 108 K HN 0.281 nan 8.250 nan 0.000 0.446 109 L N 0.166 121.370 121.223 -0.032 0.000 2.179 109 L HA -0.068 4.273 4.340 0.002 0.000 0.208 109 L C 2.501 179.370 176.870 -0.001 0.000 1.096 109 L CA 0.718 55.545 54.840 -0.021 0.000 0.779 109 L CB -0.448 41.600 42.059 -0.020 0.000 0.922 109 L HN 0.168 nan 8.230 nan 0.000 0.443 110 A N -0.723 122.096 122.820 -0.002 0.000 1.933 110 A HA -0.238 4.083 4.320 0.002 0.000 0.218 110 A C 2.555 180.146 177.584 0.012 0.000 1.175 110 A CA 2.130 54.171 52.037 0.007 0.000 0.628 110 A CB -0.634 18.368 19.000 0.004 0.000 0.814 110 A HN 0.364 nan 8.150 nan 0.000 0.444 111 S N -0.729 114.976 115.700 0.007 0.000 2.371 111 S HA -0.030 4.441 4.470 0.002 0.000 0.224 111 S C 1.954 176.571 174.600 0.028 0.000 1.029 111 S CA 1.139 59.346 58.200 0.013 0.000 0.978 111 S CB -0.431 62.771 63.200 0.003 0.000 0.833 111 S HN 0.491 nan 8.310 nan 0.000 0.466 112 L N 1.073 122.311 121.223 0.025 0.000 2.083 112 L HA -0.097 4.244 4.340 0.002 0.000 0.209 112 L C 2.627 179.563 176.870 0.110 0.000 1.083 112 L CA 1.589 56.468 54.840 0.065 0.000 0.752 112 L CB -0.509 41.558 42.059 0.014 0.000 0.899 112 L HN 0.462 nan 8.230 nan 0.000 0.433 113 E N -0.005 120.238 120.200 0.072 0.000 2.209 113 E HA -0.238 4.113 4.350 0.002 0.000 0.196 113 E C 1.541 178.173 176.600 0.054 0.000 0.993 113 E CA 1.072 57.511 56.400 0.065 0.000 0.819 113 E CB 0.107 29.832 29.700 0.042 0.000 0.745 113 E HN 0.442 nan 8.360 nan 0.000 0.477 114 K N 0.675 121.103 120.400 0.047 0.000 2.417 114 K HA 0.088 4.409 4.320 0.002 0.000 0.196 114 K C 0.228 176.853 176.600 0.041 0.000 1.023 114 K CA -0.017 56.292 56.287 0.036 0.000 1.122 114 K CB 0.351 32.867 32.500 0.027 0.000 0.850 114 K HN -0.129 nan 8.250 nan 0.000 0.521 115 K N 2.107 122.545 120.400 0.063 0.000 2.368 115 K HA 0.049 4.370 4.320 0.002 0.000 0.282 115 K C -0.057 176.563 176.600 0.034 0.000 1.035 115 K CA -0.288 56.038 56.287 0.066 0.000 0.973 115 K CB 0.749 33.325 32.500 0.126 0.000 0.957 115 K HN -0.051 nan 8.250 nan 0.000 0.474 116 V N 1.356 121.283 119.914 0.021 0.000 2.775 116 V HA 0.466 4.587 4.120 0.002 0.000 0.299 116 V C 0.942 177.029 176.094 -0.012 0.000 1.062 116 V CA 0.384 62.686 62.300 0.004 0.000 1.063 116 V CB 0.795 32.620 31.823 0.005 0.000 0.994 116 V HN 1.046 nan 8.190 nan 0.000 0.483 117 G N 3.263 112.048 108.800 -0.024 0.000 2.179 117 G HA2 -0.191 3.770 3.960 0.002 0.000 0.260 117 G HA3 -0.191 3.770 3.960 0.002 0.000 0.260 117 G C 0.008 174.863 174.900 -0.076 0.000 0.977 117 G CA 0.186 45.261 45.100 -0.042 0.000 0.641 117 G HN 0.831 nan 8.290 nan 0.000 0.533 118 I N 2.321 122.839 120.570 -0.086 0.000 2.529 118 I HA 0.321 4.492 4.170 0.002 0.000 0.284 118 I C 1.528 177.577 176.117 -0.113 0.000 1.082 118 I CA -0.021 61.188 61.300 -0.152 0.000 1.406 118 I CB 0.934 38.853 38.000 -0.135 0.000 1.405 118 I HN 0.478 nan 8.210 nan 0.000 0.548 119 S N 4.148 119.765 115.700 -0.137 0.000 2.585 119 S HA 0.091 4.562 4.470 0.002 0.000 0.273 119 S C 0.770 175.331 174.600 -0.063 0.000 1.339 119 S CA -0.542 57.605 58.200 -0.089 0.000 1.028 119 S CB 1.088 64.233 63.200 -0.091 0.000 0.906 119 S HN 0.526 nan 8.310 nan 0.000 0.528 120 D N 0.928 121.305 120.400 -0.039 0.000 2.149 120 D HA -0.140 4.501 4.640 0.002 0.000 0.198 120 D C 1.485 177.775 176.300 -0.017 0.000 0.990 120 D CA 1.411 55.398 54.000 -0.022 0.000 0.839 120 D CB -0.367 40.423 40.800 -0.016 0.000 0.948 120 D HN 0.813 nan 8.370 nan 0.000 0.460 121 D N 0.240 120.627 120.400 -0.022 0.000 2.097 121 D HA -0.120 4.521 4.640 0.002 0.000 0.195 121 D C 2.286 178.582 176.300 -0.007 0.000 0.989 121 D CA 0.508 54.501 54.000 -0.013 0.000 0.827 121 D CB 0.001 40.791 40.800 -0.017 0.000 0.966 121 D HN 0.190 nan 8.370 nan 0.000 0.456 122 L N 0.527 121.732 121.223 -0.030 0.000 2.056 122 L HA -0.142 4.199 4.340 0.002 0.000 0.207 122 L C 2.805 179.696 176.870 0.035 0.000 1.078 122 L CA 0.953 55.783 54.840 -0.017 0.000 0.749 122 L CB -0.318 41.651 42.059 -0.150 0.000 0.901 122 L HN 0.029 nan 8.230 nan 0.000 0.433 123 K N -0.139 120.267 120.400 0.009 0.000 2.103 123 K HA -0.170 4.151 4.320 0.002 0.000 0.207 123 K C 1.926 178.551 176.600 0.042 0.000 1.048 123 K CA 1.435 57.744 56.287 0.037 0.000 0.930 123 K CB -0.224 32.284 32.500 0.014 0.000 0.716 123 K HN 0.375 nan 8.250 nan 0.000 0.444 124 G N 0.790 109.606 108.800 0.028 0.000 2.403 124 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 124 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 124 G C 1.239 176.161 174.900 0.035 0.000 1.154 124 G CA 0.518 45.634 45.100 0.027 0.000 0.784 124 G HN 0.256 nan 8.290 nan 0.000 0.538 125 K N -0.187 120.240 120.400 0.045 0.000 2.148 125 K HA 0.108 4.429 4.320 0.002 0.000 0.204 125 K C 2.341 178.978 176.600 0.061 0.000 1.050 125 K CA 0.594 56.913 56.287 0.052 0.000 0.942 125 K CB -0.155 32.383 32.500 0.062 0.000 0.724 125 K HN 0.318 nan 8.250 nan 0.000 0.446 126 I N 0.599 121.218 120.570 0.082 0.000 2.315 126 I HA -0.244 3.927 4.170 0.002 0.000 0.248 126 I C 2.058 178.203 176.117 0.046 0.000 1.117 126 I CA 1.161 62.507 61.300 0.077 0.000 1.404 126 I CB -0.308 37.760 38.000 0.113 0.000 1.071 126 I HN 0.142 nan 8.210 nan 0.000 0.419 127 T N -0.073 114.506 114.554 0.042 0.000 2.788 127 T HA -0.159 4.192 4.350 0.002 0.000 0.268 127 T C 1.904 176.619 174.700 0.025 0.000 1.044 127 T CA 1.930 64.048 62.100 0.030 0.000 1.139 127 T CB -0.293 68.591 68.868 0.027 0.000 0.867 127 T HN 0.349 nan 8.240 nan 0.000 0.454 128 T N 1.878 116.448 114.554 0.026 0.000 2.788 128 T HA -0.081 4.270 4.350 0.002 0.000 0.268 128 T C 2.164 176.876 174.700 0.019 0.000 1.044 128 T CA 1.022 63.136 62.100 0.023 0.000 1.139 128 T CB -0.425 68.458 68.868 0.024 0.000 0.867 128 T HN 0.209 nan 8.240 nan 0.000 0.454 129 V N 1.312 121.237 119.914 0.020 0.000 2.307 129 V HA -0.111 4.010 4.120 0.002 0.000 0.245 129 V C 2.395 178.491 176.094 0.003 0.000 1.045 129 V CA 1.572 63.877 62.300 0.009 0.000 1.024 129 V CB -0.529 31.297 31.823 0.005 0.000 0.651 129 V HN 0.383 nan 8.190 nan 0.000 0.449 130 K N 0.280 120.684 120.400 0.007 0.000 2.211 130 K HA -0.162 4.159 4.320 0.002 0.000 0.203 130 K C 1.964 178.571 176.600 0.011 0.000 1.050 130 K CA 1.296 57.586 56.287 0.005 0.000 0.945 130 K CB -0.113 32.392 32.500 0.008 0.000 0.732 130 K HN 0.422 nan 8.250 nan 0.000 0.451 131 N N 0.644 119.353 118.700 0.016 0.000 2.188 131 N HA -0.106 4.635 4.740 0.002 0.000 0.184 131 N C 1.554 177.080 175.510 0.027 0.000 1.018 131 N CA 1.303 54.365 53.050 0.020 0.000 0.858 131 N CB -0.302 38.197 38.487 0.020 0.000 0.989 131 N HN 0.273 nan 8.380 nan 0.000 0.426 132 A N 0.772 123.607 122.820 0.025 0.000 1.873 132 A HA -0.121 4.201 4.320 0.002 0.000 0.215 132 A C 2.401 180.017 177.584 0.053 0.000 1.186 132 A CA 2.049 54.107 52.037 0.035 0.000 0.616 132 A CB -0.845 18.166 19.000 0.019 0.000 0.823 132 A HN 0.444 nan 8.150 nan 0.000 0.442 133 S N -1.153 114.560 115.700 0.022 0.000 2.383 133 S HA -0.137 4.334 4.470 0.002 0.000 0.227 133 S C 1.850 176.486 174.600 0.060 0.000 1.026 133 S CA 1.887 60.097 58.200 0.018 0.000 0.981 133 S CB -1.097 62.080 63.200 -0.038 0.000 0.818 133 S HN 0.448 nan 8.310 nan 0.000 0.472 134 T N 2.098 116.675 114.554 0.039 0.000 2.777 134 T HA -0.007 4.344 4.350 0.002 0.000 0.266 134 T C 2.137 176.869 174.700 0.053 0.000 1.040 134 T CA 1.538 63.659 62.100 0.035 0.000 1.141 134 T CB -0.591 68.291 68.868 0.023 0.000 0.868 134 T HN 0.494 nan 8.240 nan 0.000 0.444 135 S N 0.695 116.433 115.700 0.063 0.000 2.368 135 S HA -0.059 4.412 4.470 0.002 0.000 0.225 135 S C 1.629 176.273 174.600 0.073 0.000 1.030 135 S CA 1.010 59.246 58.200 0.059 0.000 0.999 135 S CB -0.459 62.777 63.200 0.060 0.000 0.844 135 S HN 0.541 nan 8.310 nan 0.000 0.459 136 F N 2.285 122.225 119.950 -0.018 0.000 2.095 136 F HA -0.110 4.418 4.527 0.002 0.000 0.298 136 F C 1.782 177.582 175.800 0.000 0.000 1.104 136 F CA 1.398 59.389 58.000 -0.015 0.000 1.232 136 F CB -0.378 38.596 39.000 -0.043 0.000 0.987 136 F HN 0.110 nan 8.300 nan 0.000 0.475 137 L N -0.603 120.667 121.223 0.078 0.000 2.046 137 L HA -0.225 4.116 4.340 0.002 0.000 0.208 137 L C 2.381 179.287 176.870 0.059 0.000 1.077 137 L CA 1.809 56.651 54.840 0.002 0.000 0.747 137 L CB -1.327 40.696 42.059 -0.061 0.000 0.896 137 L HN 0.138 nan 8.230 nan 0.000 0.432 138 T N -0.630 113.937 114.554 0.023 0.000 2.746 138 T HA -0.198 4.154 4.350 0.002 0.000 0.267 138 T C 1.925 176.610 174.700 -0.025 0.000 1.039 138 T CA 1.514 63.624 62.100 0.017 0.000 1.142 138 T CB -0.095 68.781 68.868 0.014 0.000 0.866 138 T HN 0.083 nan 8.240 nan 0.000 0.444 139 K N 2.029 122.384 120.400 -0.075 0.000 2.057 139 K HA 0.121 4.442 4.320 0.002 0.000 0.207 139 K C 2.243 178.755 176.600 -0.145 0.000 1.049 139 K CA 1.576 57.799 56.287 -0.107 0.000 0.931 139 K CB -0.897 31.529 32.500 -0.124 0.000 0.714 139 K HN 0.229 nan 8.250 nan 0.000 0.440 140 A N 1.025 123.704 122.820 -0.234 0.000 1.877 140 A HA -0.173 4.148 4.320 0.002 0.000 0.216 140 A C 2.053 179.579 177.584 -0.096 0.000 1.186 140 A CA 1.920 53.836 52.037 -0.202 0.000 0.620 140 A CB -0.509 18.353 19.000 -0.230 0.000 0.822 140 A HN 0.392 nan 8.150 nan 0.000 0.443 141 K N 0.201 120.582 120.400 -0.032 0.000 2.103 141 K HA -0.145 4.176 4.320 0.002 0.000 0.207 141 K C 2.380 178.948 176.600 -0.053 0.000 1.048 141 K CA 1.657 57.914 56.287 -0.049 0.000 0.930 141 K CB -0.227 32.280 32.500 0.012 0.000 0.716 141 K HN 0.672 nan 8.250 nan 0.000 0.444 142 S N 0.723 116.397 115.700 -0.044 0.000 2.447 142 S HA -0.039 4.432 4.470 0.002 0.000 0.233 142 S C 1.315 175.887 174.600 -0.046 0.000 1.006 142 S CA 0.837 59.014 58.200 -0.039 0.000 0.957 142 S CB 0.104 63.284 63.200 -0.033 0.000 0.773 142 S HN 0.063 nan 8.310 nan 0.000 0.507 143 K N 1.522 121.886 120.400 -0.060 0.000 2.570 143 K HA 0.201 4.522 4.320 0.002 0.000 0.210 143 K C 1.395 177.958 176.600 -0.061 0.000 1.048 143 K CA 0.333 56.586 56.287 -0.057 0.000 1.167 143 K CB -0.198 32.263 32.500 -0.064 0.000 0.892 143 K HN 0.466 nan 8.250 nan 0.000 0.480 144 T N 0.543 115.058 114.554 -0.065 0.000 2.803 144 T HA -0.168 4.183 4.350 0.002 0.000 0.269 144 T C 1.825 176.493 174.700 -0.054 0.000 1.052 144 T CA 1.724 63.781 62.100 -0.072 0.000 1.136 144 T CB 0.105 68.928 68.868 -0.076 0.000 0.864 144 T HN 0.341 nan 8.240 nan 0.000 0.467 145 A N 1.024 123.819 122.820 -0.042 0.000 1.972 145 A HA -0.075 4.246 4.320 0.002 0.000 0.219 145 A C 2.159 179.725 177.584 -0.029 0.000 1.169 145 A CA 1.888 53.906 52.037 -0.033 0.000 0.635 145 A CB -0.413 18.571 19.000 -0.026 0.000 0.810 145 A HN 0.646 nan 8.150 nan 0.000 0.446 146 D N -0.672 119.709 120.400 -0.031 0.000 2.277 146 D HA 0.094 4.735 4.640 0.002 0.000 0.209 146 D C 1.710 177.994 176.300 -0.026 0.000 0.970 146 D CA 0.627 54.612 54.000 -0.025 0.000 0.874 146 D CB 0.069 40.855 40.800 -0.023 0.000 0.982 146 D HN 0.443 nan 8.370 nan 0.000 0.504 147 L N 0.074 121.275 121.223 -0.036 0.000 2.513 147 L HA 0.228 4.569 4.340 0.002 0.000 0.222 147 L C 2.079 178.924 176.870 -0.040 0.000 1.096 147 L CA 0.444 55.264 54.840 -0.035 0.000 0.857 147 L CB 0.299 42.331 42.059 -0.046 0.000 1.026 147 L HN -0.027 nan 8.230 nan 0.000 0.469 148 G N 0.544 109.315 108.800 -0.049 0.000 3.159 148 G HA2 0.049 4.010 3.960 0.002 0.000 0.232 148 G HA3 0.049 4.010 3.960 0.002 0.000 0.232 148 G C 0.550 175.429 174.900 -0.036 0.000 1.116 148 G CA -0.292 44.777 45.100 -0.052 0.000 0.767 148 G HN 0.295 nan 8.290 nan 0.000 0.547 149 K N -0.167 120.216 120.400 -0.028 0.000 2.120 149 K HA 0.339 4.660 4.320 0.002 0.000 0.245 149 K C 0.100 176.690 176.600 -0.017 0.000 1.024 149 K CA -0.223 56.051 56.287 -0.021 0.000 0.906 149 K CB 1.134 33.623 32.500 -0.018 0.000 1.051 149 K HN -0.196 nan 8.250 nan 0.000 0.491 150 D N -0.479 119.913 120.400 -0.014 0.000 2.264 150 D HA -0.101 4.540 4.640 0.002 0.000 0.208 150 D C -0.462 175.834 176.300 -0.008 0.000 0.966 150 D CA 1.359 55.352 54.000 -0.010 0.000 0.864 150 D CB 0.086 40.880 40.800 -0.009 0.000 0.933 150 D HN 0.599 nan 8.370 nan 0.000 0.499 151 D N -0.280 120.116 120.400 -0.007 0.000 2.468 151 D HA 0.103 4.744 4.640 0.002 0.000 0.272 151 D C -1.239 175.059 176.300 -0.004 0.000 1.221 151 D CA -0.417 53.580 54.000 -0.005 0.000 0.860 151 D CB 0.645 41.443 40.800 -0.004 0.000 1.190 151 D HN -0.282 nan 8.370 nan 0.000 0.509 152 V N 4.045 123.957 119.914 -0.003 0.000 2.387 152 V HA 0.152 4.273 4.120 0.002 0.000 0.260 152 V C 1.034 177.129 176.094 0.002 0.000 1.054 152 V CA -0.342 61.957 62.300 -0.002 0.000 0.967 152 V CB 0.456 32.278 31.823 -0.000 0.000 1.036 152 V HN 0.222 nan 8.190 nan 0.000 0.481 153 K N 3.206 123.607 120.400 0.001 0.000 2.319 153 K HA 0.058 4.379 4.320 0.002 0.000 0.265 153 K C 0.735 177.338 176.600 0.006 0.000 1.000 153 K CA -0.464 55.825 56.287 0.003 0.000 0.943 153 K CB 0.550 33.051 32.500 0.002 0.000 0.950 153 K HN 0.547 nan 8.250 nan 0.000 0.485 154 D N 1.606 122.010 120.400 0.007 0.000 2.133 154 D HA -0.228 4.413 4.640 0.002 0.000 0.192 154 D C 1.720 178.026 176.300 0.011 0.000 1.001 154 D CA 1.928 55.934 54.000 0.009 0.000 0.844 154 D CB -0.237 40.568 40.800 0.007 0.000 0.944 154 D HN 0.663 nan 8.370 nan 0.000 0.447 155 A N 1.041 123.866 122.820 0.008 0.000 1.902 155 A HA -0.195 4.126 4.320 0.002 0.000 0.217 155 A C 1.830 179.420 177.584 0.011 0.000 1.181 155 A CA 1.817 53.860 52.037 0.009 0.000 0.623 155 A CB -0.393 18.611 19.000 0.006 0.000 0.818 155 A HN 0.125 nan 8.150 nan 0.000 0.443 156 D N -0.047 120.358 120.400 0.009 0.000 2.183 156 D HA 0.002 4.643 4.640 0.002 0.000 0.203 156 D C 2.169 178.478 176.300 0.015 0.000 0.969 156 D CA 1.238 55.243 54.000 0.008 0.000 0.842 156 D CB -0.227 40.574 40.800 0.002 0.000 0.957 156 D HN 0.459 nan 8.370 nan 0.000 0.484 157 A N 1.379 124.210 122.820 0.018 0.000 1.930 157 A HA -0.170 4.151 4.320 0.002 0.000 0.217 157 A C 2.089 179.697 177.584 0.039 0.000 1.175 157 A CA 1.141 53.196 52.037 0.029 0.000 0.627 157 A CB -0.260 18.756 19.000 0.027 0.000 0.815 157 A HN 0.096 nan 8.150 nan 0.000 0.443 158 K N -0.364 120.054 120.400 0.030 0.000 2.148 158 K HA -0.098 4.223 4.320 0.002 0.000 0.204 158 K C 2.048 178.672 176.600 0.039 0.000 1.050 158 K CA 1.640 57.946 56.287 0.032 0.000 0.942 158 K CB -0.336 32.178 32.500 0.022 0.000 0.724 158 K HN 0.705 nan 8.250 nan 0.000 0.446 159 T N -1.703 112.871 114.554 0.032 0.000 3.051 159 T HA 0.037 4.388 4.350 0.002 0.000 0.269 159 T C 1.738 176.466 174.700 0.047 0.000 1.127 159 T CA 0.865 62.984 62.100 0.032 0.000 1.107 159 T CB 0.065 68.943 68.868 0.016 0.000 0.898 159 T HN 0.148 nan 8.240 nan 0.000 0.517 160 A N 1.999 124.858 122.820 0.065 0.000 1.909 160 A HA 0.532 4.853 4.320 0.002 0.000 0.209 160 A C 2.066 179.786 177.584 0.228 0.000 1.247 160 A CA 0.585 52.685 52.037 0.106 0.000 0.660 160 A CB -0.059 18.988 19.000 0.077 0.000 0.910 160 A HN 0.780 nan 8.150 nan 0.000 0.465 161 I N -4.391 116.278 120.570 0.164 0.000 4.102 161 I HA 0.372 4.543 4.170 0.002 0.000 0.325 161 I C -0.739 175.414 176.117 0.061 0.000 1.471 161 I CA -0.169 61.214 61.300 0.137 0.000 1.133 161 I CB 0.813 38.887 38.000 0.122 0.000 1.184 161 I HN -0.067 nan 8.210 nan 0.000 0.451 162 D N 2.797 123.229 120.400 0.053 0.000 2.472 162 D HA 0.287 4.928 4.640 0.002 0.000 0.234 162 D C 1.200 177.514 176.300 0.024 0.000 1.088 162 D CA -0.418 53.598 54.000 0.028 0.000 0.882 162 D CB 1.319 42.133 40.800 0.024 0.000 1.037 162 D HN 0.497 nan 8.370 nan 0.000 0.520 163 I N 0.804 121.382 120.570 0.012 0.000 2.676 163 I HA 0.058 4.229 4.170 0.002 0.000 0.259 163 I C 1.578 177.699 176.117 0.007 0.000 1.194 163 I CA 0.603 61.908 61.300 0.010 0.000 1.473 163 I CB 0.190 38.187 38.000 -0.005 0.000 1.096 163 I HN 0.202 nan 8.210 nan 0.000 0.443 164 A N 0.555 123.378 122.820 0.003 0.000 2.081 164 A HA -0.021 4.300 4.320 0.002 0.000 0.214 164 A C 0.895 178.482 177.584 0.006 0.000 1.158 164 A CA 0.400 52.438 52.037 0.003 0.000 0.724 164 A CB -0.646 18.354 19.000 -0.000 0.000 0.826 164 A HN 0.572 nan 8.150 nan 0.000 0.463 165 D N 0.584 120.989 120.400 0.009 0.000 2.443 165 D HA 0.175 4.816 4.640 0.002 0.000 0.239 165 D C 0.623 176.929 176.300 0.010 0.000 1.136 165 D CA 0.915 54.921 54.000 0.010 0.000 0.879 165 D CB 0.707 41.514 40.800 0.012 0.000 1.195 165 D HN 0.183 nan 8.370 nan 0.000 0.443 166 T N 1.253 115.812 114.554 0.008 0.000 3.855 166 T HA 0.586 4.937 4.350 0.002 0.000 0.306 166 T C 0.469 175.173 174.700 0.008 0.000 1.575 166 T CA -0.575 61.529 62.100 0.008 0.000 1.214 166 T CB 0.111 68.982 68.868 0.006 0.000 1.262 166 T HN 0.333 nan 8.240 nan 0.000 0.883 167 G N 0.496 109.302 108.800 0.010 0.000 3.021 167 G HA2 0.733 4.694 3.960 0.002 0.000 0.290 167 G HA3 0.733 4.694 3.960 0.002 0.000 0.290 167 G C -0.716 174.190 174.900 0.011 0.000 1.291 167 G CA -0.666 44.440 45.100 0.009 0.000 0.834 167 G HN 0.691 nan 8.290 nan 0.000 0.564 168 A N -0.443 122.383 122.820 0.010 0.000 2.386 168 A HA 0.602 4.924 4.320 0.002 0.000 0.248 168 A C 0.352 177.945 177.584 0.016 0.000 1.082 168 A CA -0.078 51.966 52.037 0.011 0.000 0.789 168 A CB 0.368 19.372 19.000 0.008 0.000 1.025 168 A HN 0.430 nan 8.150 nan 0.000 0.490 169 K N 1.192 121.602 120.400 0.018 0.000 2.972 169 K HA 0.077 4.399 4.320 0.002 0.000 0.209 169 K C -0.497 176.116 176.600 0.022 0.000 1.128 169 K CA -0.011 56.291 56.287 0.026 0.000 1.024 169 K CB 0.645 33.164 32.500 0.031 0.000 0.754 169 K HN 0.867 nan 8.250 nan 0.000 0.454 170 D N 0.418 120.825 120.400 0.011 0.000 2.340 170 D HA -0.050 4.591 4.640 0.002 0.000 0.220 170 D C 0.266 176.559 176.300 -0.012 0.000 1.039 170 D CA 0.103 54.103 54.000 0.001 0.000 0.866 170 D CB 0.329 41.129 40.800 -0.001 0.000 0.913 170 D HN 0.092 nan 8.370 nan 0.000 0.523 171 K N -0.105 120.288 120.400 -0.013 0.000 2.758 171 K HA 0.404 4.726 4.320 0.002 0.000 0.208 171 K C 0.621 177.172 176.600 -0.081 0.000 1.091 171 K CA 0.091 56.352 56.287 -0.043 0.000 1.059 171 K CB 1.394 33.875 32.500 -0.032 0.000 0.801 171 K HN 0.166 nan 8.250 nan 0.000 0.470 172 G N 0.654 109.421 108.800 -0.055 0.000 2.380 172 G HA2 -0.283 3.678 3.960 0.002 0.000 0.197 172 G HA3 -0.283 3.678 3.960 0.002 0.000 0.197 172 G C 1.087 176.117 174.900 0.217 0.000 1.001 172 G CA 0.017 45.084 45.100 -0.056 0.000 0.668 172 G HN 0.296 nan 8.290 nan 0.000 0.483 173 A N 0.668 123.582 122.820 0.157 0.000 1.933 173 A HA 0.156 4.477 4.320 0.002 0.000 0.218 173 A C 1.942 179.590 177.584 0.108 0.000 1.175 173 A CA 2.554 54.678 52.037 0.146 0.000 0.628 173 A CB -0.373 18.680 19.000 0.089 0.000 0.814 173 A HN 0.762 nan 8.150 nan 0.000 0.444 174 E N 0.335 120.585 120.200 0.082 0.000 2.077 174 E HA -0.194 4.157 4.350 0.002 0.000 0.193 174 E C 1.729 178.375 176.600 0.076 0.000 0.989 174 E CA 1.853 58.289 56.400 0.060 0.000 0.800 174 E CB -0.267 29.458 29.700 0.042 0.000 0.746 174 E HN 0.612 nan 8.360 nan 0.000 0.452 175 E N -0.185 120.085 120.200 0.116 0.000 2.106 175 E HA -0.109 4.242 4.350 0.002 0.000 0.192 175 E C 1.830 178.512 176.600 0.137 0.000 0.984 175 E CA 0.880 57.364 56.400 0.140 0.000 0.806 175 E CB -0.282 29.533 29.700 0.191 0.000 0.750 175 E HN 0.255 nan 8.360 nan 0.000 0.458 176 L N 0.348 121.670 121.223 0.164 0.000 2.093 176 L HA -0.050 4.291 4.340 0.002 0.000 0.208 176 L C 1.822 178.683 176.870 -0.015 0.000 1.085 176 L CA 1.402 56.251 54.840 0.014 0.000 0.755 176 L CB -0.186 41.870 42.059 -0.007 0.000 0.904 176 L HN 0.152 nan 8.230 nan 0.000 0.435 177 I N -0.651 119.930 120.570 0.019 0.000 2.202 177 I HA -0.307 3.865 4.170 0.002 0.000 0.242 177 I C 2.333 178.451 176.117 0.002 0.000 1.091 177 I CA 1.308 62.611 61.300 0.004 0.000 1.368 177 I CB -0.273 37.736 38.000 0.016 0.000 1.058 177 I HN 0.238 nan 8.210 nan 0.000 0.410 178 K N 0.175 120.584 120.400 0.015 0.000 2.097 178 K HA -0.192 4.129 4.320 0.002 0.000 0.206 178 K C 2.046 178.647 176.600 0.003 0.000 1.049 178 K CA 1.120 57.415 56.287 0.014 0.000 0.933 178 K CB -0.279 32.236 32.500 0.025 0.000 0.717 178 K HN 0.161 nan 8.250 nan 0.000 0.442 179 L N 2.000 123.218 121.223 -0.009 0.000 2.093 179 L HA -0.128 4.213 4.340 0.002 0.000 0.208 179 L C 1.621 178.463 176.870 -0.048 0.000 1.085 179 L CA 1.685 56.505 54.840 -0.035 0.000 0.755 179 L CB -0.539 41.475 42.059 -0.076 0.000 0.904 179 L HN 0.171 nan 8.230 nan 0.000 0.435 180 N N -1.127 117.540 118.700 -0.055 0.000 2.106 180 N HA -0.154 4.587 4.740 0.002 0.000 0.188 180 N C 1.607 177.105 175.510 -0.019 0.000 1.029 180 N CA 1.928 54.940 53.050 -0.063 0.000 0.848 180 N CB -0.112 38.334 38.487 -0.067 0.000 1.007 180 N HN 0.405 nan 8.380 nan 0.000 0.423 181 T N 1.329 115.879 114.554 -0.005 0.000 2.684 181 T HA -0.093 4.258 4.350 0.002 0.000 0.267 181 T C 1.991 176.703 174.700 0.021 0.000 1.036 181 T CA 1.378 63.485 62.100 0.012 0.000 1.148 181 T CB -0.253 68.622 68.868 0.011 0.000 0.863 181 T HN 0.328 nan 8.240 nan 0.000 0.436 182 A N 0.896 123.725 122.820 0.015 0.000 1.902 182 A HA -0.024 4.297 4.320 0.002 0.000 0.217 182 A C 2.224 179.828 177.584 0.034 0.000 1.181 182 A CA 1.183 53.233 52.037 0.022 0.000 0.623 182 A CB -0.655 18.353 19.000 0.014 0.000 0.818 182 A HN 0.428 nan 8.150 nan 0.000 0.443 183 I N 0.202 120.793 120.570 0.035 0.000 2.439 183 I HA -0.132 4.039 4.170 0.002 0.000 0.251 183 I C 1.352 177.561 176.117 0.154 0.000 1.139 183 I CA 1.373 62.718 61.300 0.075 0.000 1.438 183 I CB -0.428 37.599 38.000 0.045 0.000 1.085 183 I HN 0.226 nan 8.210 nan 0.000 0.427 184 D N 0.734 121.219 120.400 0.141 0.000 2.117 184 D HA -0.123 4.518 4.640 0.002 0.000 0.197 184 D C 2.259 178.599 176.300 0.066 0.000 0.987 184 D CA 1.545 55.633 54.000 0.146 0.000 0.829 184 D CB -0.243 40.620 40.800 0.105 0.000 0.961 184 D HN 0.432 nan 8.370 nan 0.000 0.460 185 A N 0.614 123.466 122.820 0.053 0.000 1.898 185 A HA -0.124 4.197 4.320 0.002 0.000 0.216 185 A C 2.141 179.750 177.584 0.041 0.000 1.181 185 A CA 0.930 52.990 52.037 0.038 0.000 0.620 185 A CB -0.673 18.347 19.000 0.034 0.000 0.819 185 A HN 0.245 nan 8.150 nan 0.000 0.442 186 L N -0.871 120.382 121.223 0.051 0.000 2.093 186 L HA -0.062 4.279 4.340 0.002 0.000 0.208 186 L C 2.162 179.061 176.870 0.048 0.000 1.085 186 L CA 1.690 56.569 54.840 0.066 0.000 0.755 186 L CB -0.549 41.548 42.059 0.063 0.000 0.904 186 L HN 0.344 nan 8.230 nan 0.000 0.435 187 L N -1.103 120.121 121.223 0.002 0.000 2.056 187 L HA -0.138 4.204 4.340 0.002 0.000 0.207 187 L C 2.303 179.144 176.870 -0.048 0.000 1.078 187 L CA 2.272 57.067 54.840 -0.075 0.000 0.749 187 L CB -1.097 40.807 42.059 -0.258 0.000 0.901 187 L HN 0.283 nan 8.230 nan 0.000 0.433 188 T N -0.907 113.631 114.554 -0.027 0.000 2.684 188 T HA -0.154 4.197 4.350 0.002 0.000 0.267 188 T C 1.954 176.660 174.700 0.011 0.000 1.036 188 T CA 1.725 63.817 62.100 -0.014 0.000 1.148 188 T CB -0.282 68.584 68.868 -0.003 0.000 0.863 188 T HN 0.404 nan 8.240 nan 0.000 0.436 189 S N 1.204 116.924 115.700 0.033 0.000 2.383 189 S HA 0.030 4.501 4.470 0.002 0.000 0.227 189 S C 2.538 177.183 174.600 0.076 0.000 1.026 189 S CA 0.862 59.090 58.200 0.048 0.000 0.981 189 S CB -0.438 62.798 63.200 0.060 0.000 0.818 189 S HN 0.581 nan 8.310 nan 0.000 0.472 190 A N 1.464 124.358 122.820 0.123 0.000 1.930 190 A HA -0.070 4.251 4.320 0.002 0.000 0.217 190 A C 1.996 179.640 177.584 0.100 0.000 1.175 190 A CA 1.215 53.369 52.037 0.196 0.000 0.627 190 A CB -0.421 18.707 19.000 0.213 0.000 0.815 190 A HN 0.499 nan 8.150 nan 0.000 0.443 191 E N -0.355 119.868 120.200 0.038 0.000 2.107 191 E HA -0.023 4.328 4.350 0.002 0.000 0.191 191 E C 2.259 178.867 176.600 0.013 0.000 0.982 191 E CA 0.747 57.154 56.400 0.011 0.000 0.809 191 E CB -0.218 29.469 29.700 -0.022 0.000 0.756 191 E HN 0.605 nan 8.360 nan 0.000 0.459 192 A N 1.294 124.122 122.820 0.014 0.000 1.933 192 A HA -0.112 4.209 4.320 0.002 0.000 0.218 192 A C 2.336 179.925 177.584 0.008 0.000 1.175 192 A CA 1.582 53.624 52.037 0.007 0.000 0.628 192 A CB -0.506 18.497 19.000 0.005 0.000 0.814 192 A HN 0.295 nan 8.150 nan 0.000 0.444 193 A N -0.636 122.194 122.820 0.015 0.000 1.969 193 A HA 0.066 4.387 4.320 0.002 0.000 0.218 193 A C 2.190 179.781 177.584 0.011 0.000 1.169 193 A CA 1.600 53.640 52.037 0.005 0.000 0.635 193 A CB -0.726 18.271 19.000 -0.005 0.000 0.810 193 A HN 0.344 nan 8.150 nan 0.000 0.445 194 V N 0.617 120.546 119.914 0.024 0.000 2.307 194 V HA -0.237 3.884 4.120 0.002 0.000 0.245 194 V C 3.060 179.160 176.094 0.009 0.000 1.045 194 V CA 2.466 64.778 62.300 0.021 0.000 1.024 194 V CB -1.389 30.448 31.823 0.024 0.000 0.651 194 V HN 0.841 nan 8.190 nan 0.000 0.449 195 T N -0.851 113.706 114.554 0.005 0.000 2.788 195 T HA -0.147 4.204 4.350 0.002 0.000 0.268 195 T C 1.887 176.586 174.700 -0.001 0.000 1.044 195 T CA 1.565 63.666 62.100 0.001 0.000 1.139 195 T CB -0.463 68.404 68.868 -0.001 0.000 0.867 195 T HN 0.451 nan 8.240 nan 0.000 0.454 196 A N 1.607 124.426 122.820 -0.002 0.000 1.969 196 A HA 0.446 4.767 4.320 0.002 0.000 0.218 196 A C 2.773 180.353 177.584 -0.006 0.000 1.169 196 A CA 1.600 53.634 52.037 -0.005 0.000 0.635 196 A CB -1.232 17.762 19.000 -0.009 0.000 0.810 196 A HN 0.763 nan 8.150 nan 0.000 0.445 197 A N -0.260 122.558 122.820 -0.004 0.000 1.929 197 A HA 0.042 4.364 4.320 0.002 0.000 0.216 197 A C 2.038 179.621 177.584 -0.002 0.000 1.176 197 A CA 1.257 53.291 52.037 -0.004 0.000 0.628 197 A CB -0.491 18.508 19.000 -0.002 0.000 0.816 197 A HN 0.458 nan 8.150 nan 0.000 0.444 198 I N 0.296 120.866 120.570 -0.000 0.000 2.394 198 I HA -0.220 3.951 4.170 0.002 0.000 0.251 198 I C 1.872 177.988 176.117 -0.002 0.000 1.136 198 I CA 0.753 62.053 61.300 -0.000 0.000 1.425 198 I CB -0.282 37.718 38.000 0.000 0.000 1.079 198 I HN 0.296 nan 8.210 nan 0.000 0.425 199 N N 1.317 120.015 118.700 -0.002 0.000 2.188 199 N HA -0.077 4.664 4.740 0.002 0.000 0.184 199 N C 1.605 177.113 175.510 -0.003 0.000 1.018 199 N CA 1.375 54.423 53.050 -0.003 0.000 0.858 199 N CB -0.305 38.179 38.487 -0.004 0.000 0.989 199 N HN 0.262 nan 8.380 nan 0.000 0.426 200 A N 0.384 123.202 122.820 -0.004 0.000 2.268 200 A HA 0.233 4.555 4.320 0.002 0.000 0.221 200 A C 0.670 178.252 177.584 -0.004 0.000 1.287 200 A CA 0.208 52.242 52.037 -0.005 0.000 0.902 200 A CB -0.481 18.516 19.000 -0.006 0.000 0.877 200 A HN 0.136 nan 8.150 nan 0.000 0.487 201 L N 0.000 121.221 121.223 -0.003 0.000 2.949 201 L HA 0.000 4.341 4.340 0.002 0.000 0.249 201 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 201 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502