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_E 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 0.000 174.700 174.700 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 -0.000 0.000 0.612 46 K N 2.172 122.572 120.400 -0.000 0.000 2.504 46 K HA -0.017 4.303 4.320 -0.000 0.000 0.195 46 K C 1.725 178.325 176.600 -0.001 0.000 1.036 46 K CA 0.547 56.834 56.287 0.000 0.000 0.984 46 K CB -0.042 32.457 32.500 -0.001 0.000 0.788 46 K HN 0.532 nan 8.250 nan 0.000 0.488 47 N N 1.596 120.295 118.700 -0.002 0.000 2.028 47 N HA -0.189 4.551 4.740 -0.000 0.000 0.194 47 N C 1.623 177.134 175.510 0.000 0.000 1.050 47 N CA 1.177 54.224 53.050 -0.004 0.000 0.848 47 N CB -0.162 38.322 38.487 -0.005 0.000 1.038 47 N HN 0.149 nan 8.380 nan 0.000 0.423 48 I N 0.561 121.134 120.570 0.003 0.000 2.394 48 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 48 I C 1.655 177.781 176.117 0.014 0.000 1.136 48 I CA 1.418 62.723 61.300 0.008 0.000 1.425 48 I CB -0.859 37.145 38.000 0.006 0.000 1.079 48 I HN 0.098 nan 8.210 nan 0.000 0.425 49 T N 0.531 115.092 114.554 0.012 0.000 2.915 49 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 49 T C 1.490 176.206 174.700 0.026 0.000 1.071 49 T CA 1.532 63.642 62.100 0.017 0.000 1.132 49 T CB -0.310 68.565 68.868 0.012 0.000 0.878 49 T HN 0.378 nan 8.240 nan 0.000 0.479 50 D N 1.351 121.763 120.400 0.021 0.000 2.084 50 D HA 0.042 4.682 4.640 -0.000 0.000 0.196 50 D C 2.413 178.747 176.300 0.058 0.000 0.985 50 D CA 1.249 55.265 54.000 0.026 0.000 0.826 50 D CB -0.556 40.242 40.800 -0.003 0.000 0.978 50 D HN 0.360 nan 8.370 nan 0.000 0.456 51 A N 0.623 123.472 122.820 0.048 0.000 1.908 51 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 51 A C 2.529 180.180 177.584 0.112 0.000 1.181 51 A CA 1.494 53.580 52.037 0.082 0.000 0.627 51 A CB -0.839 18.189 19.000 0.047 0.000 0.818 51 A HN 0.153 nan 8.150 nan 0.000 0.445 52 V N -0.234 119.720 119.914 0.068 0.000 2.295 52 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 52 V C 3.061 179.188 176.094 0.055 0.000 1.049 52 V CA 1.921 64.250 62.300 0.049 0.000 1.024 52 V CB -1.247 30.592 31.823 0.027 0.000 0.648 52 V HN 0.626 nan 8.190 nan 0.000 0.447 53 A N -0.568 122.294 122.820 0.071 0.000 1.902 53 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 53 A C 2.115 179.759 177.584 0.099 0.000 1.181 53 A CA 2.119 54.198 52.037 0.070 0.000 0.623 53 A CB -0.684 18.358 19.000 0.071 0.000 0.818 53 A HN 0.543 nan 8.150 nan 0.000 0.443 54 F N 0.733 120.678 119.950 -0.009 0.000 2.206 54 F HA 0.089 4.615 4.527 -0.000 0.000 0.298 54 F C 2.455 178.247 175.800 -0.012 0.000 1.090 54 F CA 0.947 58.942 58.000 -0.009 0.000 1.323 54 F CB -0.371 38.623 39.000 -0.009 0.000 1.028 54 F HN 0.231 nan 8.300 nan 0.000 0.492 55 A N 0.106 122.923 122.820 -0.005 0.000 1.933 55 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 55 A C 2.267 179.769 177.584 -0.137 0.000 1.175 55 A CA 1.675 53.653 52.037 -0.099 0.000 0.628 55 A CB -0.693 18.306 19.000 -0.002 0.000 0.814 55 A HN 0.423 nan 8.150 nan 0.000 0.444 56 K N -0.301 120.049 120.400 -0.083 0.000 2.057 56 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 56 K C 2.373 178.911 176.600 -0.103 0.000 1.049 56 K CA 1.533 57.777 56.287 -0.071 0.000 0.931 56 K CB -0.148 32.332 32.500 -0.034 0.000 0.714 56 K HN 0.442 nan 8.250 nan 0.000 0.440 57 S N 0.195 115.807 115.700 -0.146 0.000 2.383 57 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 57 S C 1.931 176.403 174.600 -0.212 0.000 1.026 57 S CA 0.976 59.078 58.200 -0.163 0.000 0.981 57 S CB -0.011 63.087 63.200 -0.169 0.000 0.818 57 S HN 0.053 nan 8.310 nan 0.000 0.472 58 V N 1.816 121.531 119.914 -0.333 0.000 2.379 58 V HA -0.103 4.016 4.120 -0.000 0.000 0.245 58 V C 2.404 178.415 176.094 -0.138 0.000 1.044 58 V CA 1.600 63.729 62.300 -0.286 0.000 1.036 58 V CB -0.505 31.077 31.823 -0.402 0.000 0.664 58 V HN 0.296 nan 8.190 nan 0.000 0.453 59 K N 1.074 121.393 120.400 -0.134 0.000 2.063 59 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 59 K C 1.771 178.362 176.600 -0.015 0.000 1.048 59 K CA 2.144 58.385 56.287 -0.078 0.000 0.928 59 K CB -0.777 31.672 32.500 -0.084 0.000 0.713 59 K HN 0.520 nan 8.250 nan 0.000 0.442 60 D N -0.688 119.687 120.400 -0.042 0.000 2.092 60 D HA -0.132 4.507 4.640 -0.000 0.000 0.193 60 D C 1.740 178.026 176.300 -0.023 0.000 0.994 60 D CA 1.679 55.661 54.000 -0.031 0.000 0.828 60 D CB -0.071 40.701 40.800 -0.045 0.000 0.963 60 D HN 0.033 nan 8.370 nan 0.000 0.450 61 V N 0.404 120.297 119.914 -0.035 0.000 2.343 61 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 61 V C 2.470 178.553 176.094 -0.019 0.000 1.051 61 V CA 1.984 64.260 62.300 -0.039 0.000 1.036 61 V CB -0.788 31.003 31.823 -0.054 0.000 0.654 61 V HN 0.467 nan 8.190 nan 0.000 0.451 62 H N 0.364 119.382 119.070 -0.087 0.000 2.353 62 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 62 H C 2.340 177.627 175.328 -0.068 0.000 1.090 62 H CA 2.165 58.168 56.048 -0.076 0.000 1.327 62 H CB -0.086 29.634 29.762 -0.071 0.000 1.383 62 H HN 0.385 nan 8.280 nan 0.000 0.508 63 T N 1.483 116.077 114.554 0.066 0.000 2.833 63 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 63 T C 2.382 177.044 174.700 -0.062 0.000 1.054 63 T CA 0.914 63.019 62.100 0.008 0.000 1.135 63 T CB -0.141 68.744 68.868 0.028 0.000 0.869 63 T HN 0.243 nan 8.240 nan 0.000 0.466 64 L N 0.496 121.678 121.223 -0.068 0.000 2.141 64 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 64 L C 2.520 179.311 176.870 -0.131 0.000 1.094 64 L CA 0.685 55.473 54.840 -0.087 0.000 0.763 64 L CB -0.460 41.552 42.059 -0.079 0.000 0.908 64 L HN 0.165 nan 8.230 nan 0.000 0.437 65 V N -0.559 119.253 119.914 -0.170 0.000 2.379 65 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 65 V C 2.454 178.421 176.094 -0.213 0.000 1.044 65 V CA 1.324 63.493 62.300 -0.218 0.000 1.036 65 V CB -0.412 31.264 31.823 -0.244 0.000 0.664 65 V HN 0.346 nan 8.190 nan 0.000 0.453 66 K N 1.045 121.307 120.400 -0.230 0.000 2.211 66 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 66 K C 2.399 178.932 176.600 -0.112 0.000 1.050 66 K CA 1.544 57.724 56.287 -0.180 0.000 0.945 66 K CB -0.842 31.550 32.500 -0.180 0.000 0.732 66 K HN 0.658 nan 8.250 nan 0.000 0.451 67 S N 1.152 116.792 115.700 -0.099 0.000 2.442 67 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 67 S C 1.897 176.458 174.600 -0.065 0.000 1.007 67 S CA 0.622 58.781 58.200 -0.067 0.000 0.965 67 S CB -0.298 62.867 63.200 -0.057 0.000 0.773 67 S HN 0.068 nan 8.310 nan 0.000 0.504 68 I N 2.842 123.357 120.570 -0.091 0.000 2.394 68 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 68 I C 1.651 177.737 176.117 -0.052 0.000 1.136 68 I CA 1.081 62.332 61.300 -0.081 0.000 1.425 68 I CB -1.455 36.462 38.000 -0.138 0.000 1.079 68 I HN 0.261 nan 8.210 nan 0.000 0.425 69 D N 0.764 121.130 120.400 -0.057 0.000 2.218 69 D HA -0.169 4.471 4.640 -0.000 0.000 0.204 69 D C 2.075 178.361 176.300 -0.024 0.000 0.976 69 D CA 0.874 54.852 54.000 -0.037 0.000 0.853 69 D CB 0.010 40.784 40.800 -0.042 0.000 0.939 69 D HN 0.225 nan 8.370 nan 0.000 0.481 70 E N 0.114 120.298 120.200 -0.026 0.000 2.112 70 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 70 E C 2.228 178.822 176.600 -0.009 0.000 0.979 70 E CA 0.208 56.598 56.400 -0.017 0.000 0.814 70 E CB -0.199 29.489 29.700 -0.019 0.000 0.762 70 E HN 0.283 nan 8.360 nan 0.000 0.460 71 L N -0.293 120.924 121.223 -0.010 0.000 2.141 71 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 71 L C 2.243 179.118 176.870 0.009 0.000 1.094 71 L CA 0.976 55.817 54.840 0.002 0.000 0.763 71 L CB -0.432 41.630 42.059 0.006 0.000 0.908 71 L HN 0.091 nan 8.230 nan 0.000 0.437 72 A N 0.164 122.987 122.820 0.006 0.000 2.015 72 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 72 A C 2.231 179.820 177.584 0.008 0.000 1.163 72 A CA 1.291 53.335 52.037 0.012 0.000 0.646 72 A CB -0.270 18.735 19.000 0.010 0.000 0.806 72 A HN 0.311 nan 8.150 nan 0.000 0.448 73 K N -0.369 120.033 120.400 0.003 0.000 2.439 73 K HA 0.094 4.414 4.320 -0.000 0.000 0.197 73 K C 1.586 178.188 176.600 0.004 0.000 1.041 73 K CA 0.724 57.013 56.287 0.003 0.000 0.970 73 K CB -0.100 32.399 32.500 -0.000 0.000 0.773 73 K HN 0.435 nan 8.250 nan 0.000 0.479 74 A N 0.810 123.634 122.820 0.006 0.000 2.308 74 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 74 A C 0.629 178.219 177.584 0.010 0.000 1.216 74 A CA -0.284 51.757 52.037 0.007 0.000 0.864 74 A CB -0.073 18.932 19.000 0.008 0.000 0.902 74 A HN 0.107 nan 8.150 nan 0.000 0.499 75 I N 0.943 121.520 120.570 0.012 0.000 2.662 75 I HA 0.204 4.374 4.170 -0.000 0.000 0.285 75 I C 1.447 177.569 176.117 0.010 0.000 1.161 75 I CA 1.231 62.539 61.300 0.013 0.000 1.415 75 I CB 0.236 38.245 38.000 0.016 0.000 1.385 75 I HN 0.454 nan 8.210 nan 0.000 0.552 76 G N 4.979 113.784 108.800 0.009 0.000 2.246 76 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.273 76 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.273 76 G C -0.092 174.812 174.900 0.006 0.000 1.055 76 G CA -0.261 44.843 45.100 0.007 0.000 0.851 76 G HN 0.552 nan 8.290 nan 0.000 0.500 77 K N -0.239 120.165 120.400 0.006 0.000 2.464 77 K HA 0.513 4.833 4.320 -0.000 0.000 0.253 77 K C 0.084 176.687 176.600 0.005 0.000 0.933 77 K CA -0.811 55.479 56.287 0.005 0.000 0.801 77 K CB 2.562 35.065 32.500 0.005 0.000 1.271 77 K HN 0.542 nan 8.250 nan 0.000 0.430 78 K N 0.939 121.341 120.400 0.004 0.000 2.295 78 K HA 0.539 4.859 4.320 -0.000 0.000 0.239 78 K C -0.456 176.145 176.600 0.003 0.000 0.991 78 K CA -0.808 55.481 56.287 0.003 0.000 0.845 78 K CB 1.190 33.691 32.500 0.003 0.000 1.197 78 K HN 0.416 nan 8.250 nan 0.000 0.441 79 I N 2.534 123.105 120.570 0.003 0.000 2.322 79 I HA 0.195 4.364 4.170 -0.000 0.000 0.292 79 I C 0.568 176.687 176.117 0.002 0.000 1.060 79 I CA -0.188 61.113 61.300 0.002 0.000 1.309 79 I CB 0.865 38.867 38.000 0.002 0.000 1.415 79 I HN 0.844 nan 8.210 nan 0.000 0.492 80 G N 3.641 112.442 108.800 0.002 0.000 2.568 80 G HA2 0.472 4.432 3.960 -0.000 0.000 0.293 80 G HA3 0.472 4.432 3.960 -0.000 0.000 0.293 80 G C 0.853 175.753 174.900 0.001 0.000 1.347 80 G CA -0.068 45.033 45.100 0.001 0.000 1.039 80 G HN 0.667 nan 8.290 nan 0.000 0.523 81 A N -0.845 121.976 122.820 0.001 0.000 2.119 81 A HA 0.064 4.383 4.320 -0.000 0.000 0.217 81 A C 1.501 179.086 177.584 0.001 0.000 1.153 81 A CA 0.914 52.951 52.037 0.001 0.000 0.692 81 A CB -0.124 18.876 19.000 0.001 0.000 0.799 81 A HN 0.503 nan 8.150 nan 0.000 0.458 82 N N -0.756 117.944 118.700 0.001 0.000 2.299 82 N HA 0.353 5.093 4.740 -0.000 0.000 0.246 82 N C 0.448 175.959 175.510 0.001 0.000 1.254 82 N CA 0.761 53.812 53.050 0.001 0.000 0.879 82 N CB 1.233 39.721 38.487 0.001 0.000 1.214 82 N HN 0.535 nan 8.380 nan 0.000 0.510 83 G N 0.579 109.380 108.800 0.001 0.000 2.352 83 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.324 83 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.324 83 G C -1.088 173.813 174.900 0.001 0.000 1.249 83 G CA -0.970 44.131 45.100 0.001 0.000 1.053 83 G HN 0.073 nan 8.290 nan 0.000 0.492 84 L N 1.020 122.244 121.223 0.001 0.000 2.462 84 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 84 L C 0.659 177.530 176.870 0.002 0.000 1.166 84 L CA 0.343 55.184 54.840 0.002 0.000 0.880 84 L CB 0.680 42.741 42.059 0.002 0.000 1.142 84 L HN 0.606 nan 8.230 nan 0.000 0.473 85 E N 1.122 121.323 120.200 0.002 0.000 2.277 85 E HA 0.309 4.658 4.350 -0.000 0.000 0.266 85 E C -0.780 175.822 176.600 0.002 0.000 0.901 85 E CA -0.738 55.663 56.400 0.002 0.000 0.782 85 E CB 1.869 31.570 29.700 0.002 0.000 1.228 85 E HN 0.431 nan 8.360 nan 0.000 0.424 86 T N 1.741 116.297 114.554 0.002 0.000 2.902 86 T HA 0.136 4.486 4.350 -0.000 0.000 0.301 86 T C -0.536 174.165 174.700 0.002 0.000 1.012 86 T CA 0.540 62.642 62.100 0.003 0.000 1.151 86 T CB 0.027 68.897 68.868 0.002 0.000 0.946 86 T HN 0.406 nan 8.240 nan 0.000 0.542 87 D N 1.624 122.026 120.400 0.003 0.000 2.881 87 D HA 0.350 4.990 4.640 -0.000 0.000 0.238 87 D C -0.034 176.268 176.300 0.003 0.000 1.368 87 D CA -0.388 53.613 54.000 0.003 0.000 0.871 87 D CB -0.066 40.736 40.800 0.003 0.000 1.516 87 D HN 0.683 nan 8.370 nan 0.000 0.544 88 A N 2.690 125.511 122.820 0.003 0.000 2.547 88 A HA 0.432 4.752 4.320 -0.000 0.000 0.233 88 A C 0.558 178.144 177.584 0.003 0.000 1.067 88 A CA 0.752 52.791 52.037 0.003 0.000 0.763 88 A CB 0.149 19.151 19.000 0.003 0.000 1.007 88 A HN 0.672 nan 8.150 nan 0.000 0.506 89 D N -0.430 119.972 120.400 0.004 0.000 4.488 89 D HA -0.206 4.434 4.640 -0.000 0.000 0.303 89 D C -0.081 176.221 176.300 0.004 0.000 2.374 89 D CA 1.507 55.509 54.000 0.004 0.000 1.117 89 D CB -0.588 40.213 40.800 0.002 0.000 1.102 89 D HN 0.996 nan 8.370 nan 0.000 1.284 90 K N -0.822 119.579 120.400 0.003 0.000 3.239 90 K HA -0.175 4.145 4.320 -0.000 0.000 0.270 90 K C 0.042 176.645 176.600 0.005 0.000 1.049 90 K CA 0.719 57.008 56.287 0.002 0.000 0.769 90 K CB -1.551 30.950 32.500 0.002 0.000 1.305 90 K HN 0.361 nan 8.250 nan 0.000 0.469 91 N N -0.157 118.547 118.700 0.006 0.000 2.236 91 N HA 0.091 4.831 4.740 -0.000 0.000 0.196 91 N C 1.682 177.200 175.510 0.013 0.000 1.114 91 N CA 0.660 53.717 53.050 0.011 0.000 0.859 91 N CB 0.468 38.964 38.487 0.015 0.000 0.982 91 N HN 0.453 nan 8.380 nan 0.000 0.493 92 A N 1.933 124.757 122.820 0.006 0.000 1.896 92 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 92 A C 2.197 179.785 177.584 0.007 0.000 1.206 92 A CA 1.740 53.778 52.037 0.002 0.000 0.647 92 A CB -0.299 18.697 19.000 -0.008 0.000 0.828 92 A HN 0.050 nan 8.150 nan 0.000 0.455 93 K N -0.990 119.415 120.400 0.008 0.000 2.148 93 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 93 K C 1.749 178.364 176.600 0.025 0.000 1.050 93 K CA 1.020 57.314 56.287 0.012 0.000 0.942 93 K CB -0.454 32.051 32.500 0.008 0.000 0.724 93 K HN 0.457 nan 8.250 nan 0.000 0.446 94 L N 0.316 121.556 121.223 0.028 0.000 2.109 94 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 94 L C 1.470 178.375 176.870 0.058 0.000 1.086 94 L CA 1.471 56.332 54.840 0.036 0.000 0.760 94 L CB -0.234 41.842 42.059 0.029 0.000 0.910 94 L HN 0.045 nan 8.230 nan 0.000 0.437 95 I N -1.015 119.592 120.570 0.062 0.000 2.315 95 I HA -0.164 4.005 4.170 -0.000 0.000 0.248 95 I C 2.528 178.724 176.117 0.131 0.000 1.117 95 I CA 1.035 62.394 61.300 0.099 0.000 1.404 95 I CB -1.801 36.245 38.000 0.076 0.000 1.071 95 I HN 0.201 nan 8.210 nan 0.000 0.419 96 S N 1.160 116.909 115.700 0.081 0.000 2.370 96 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 96 S C 2.166 176.846 174.600 0.133 0.000 1.033 96 S CA 1.454 59.702 58.200 0.080 0.000 1.011 96 S CB -0.656 62.556 63.200 0.019 0.000 0.852 96 S HN 0.621 nan 8.310 nan 0.000 0.457 97 G N 1.083 109.941 108.800 0.095 0.000 2.418 97 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.217 97 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.217 97 G C 1.558 176.518 174.900 0.099 0.000 1.158 97 G CA 0.908 46.058 45.100 0.082 0.000 0.771 97 G HN 0.581 nan 8.290 nan 0.000 0.545 98 A N -0.226 122.663 122.820 0.115 0.000 1.933 98 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 98 A C 2.184 179.861 177.584 0.155 0.000 1.175 98 A CA 1.627 53.725 52.037 0.103 0.000 0.628 98 A CB -0.617 18.463 19.000 0.133 0.000 0.814 98 A HN 0.501 nan 8.150 nan 0.000 0.444 99 Y N 0.265 120.648 120.300 0.139 0.000 2.242 99 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 99 Y C 2.900 178.857 175.900 0.096 0.000 1.137 99 Y CA 1.784 59.992 58.100 0.180 0.000 1.181 99 Y CB -0.161 38.376 38.460 0.129 0.000 0.989 99 Y HN 0.340 nan 8.280 nan 0.000 0.527 100 S N -1.180 114.679 115.700 0.265 0.000 2.406 100 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 100 S C 1.936 176.558 174.600 0.037 0.000 1.020 100 S CA 1.237 59.532 58.200 0.158 0.000 0.965 100 S CB -0.620 62.658 63.200 0.130 0.000 0.798 100 S HN 0.299 nan 8.310 nan 0.000 0.488 101 V N 2.082 122.000 119.914 0.007 0.000 2.379 101 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 101 V C 2.253 178.286 176.094 -0.102 0.000 1.044 101 V CA 1.181 63.454 62.300 -0.045 0.000 1.036 101 V CB -0.411 31.379 31.823 -0.055 0.000 0.664 101 V HN 0.493 nan 8.190 nan 0.000 0.453 102 I N 0.136 120.611 120.570 -0.159 0.000 2.676 102 I HA -0.109 4.061 4.170 -0.000 0.000 0.259 102 I C 2.625 178.629 176.117 -0.187 0.000 1.194 102 I CA 1.616 62.776 61.300 -0.232 0.000 1.473 102 I CB -1.228 36.533 38.000 -0.397 0.000 1.096 102 I HN 0.392 nan 8.210 nan 0.000 0.443 103 S N 1.244 116.834 115.700 -0.184 0.000 2.383 103 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 103 S C 2.252 176.813 174.600 -0.065 0.000 1.026 103 S CA 1.278 59.395 58.200 -0.139 0.000 0.981 103 S CB -0.009 63.151 63.200 -0.066 0.000 0.818 103 S HN 0.420 nan 8.310 nan 0.000 0.472 104 A N 0.818 123.607 122.820 -0.051 0.000 1.930 104 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 104 A C 2.348 179.903 177.584 -0.048 0.000 1.175 104 A CA 1.492 53.509 52.037 -0.035 0.000 0.627 104 A CB -0.981 18.002 19.000 -0.027 0.000 0.815 104 A HN 0.447 nan 8.150 nan 0.000 0.443 105 V N 0.366 120.236 119.914 -0.073 0.000 2.295 105 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 105 V C 2.304 178.360 176.094 -0.062 0.000 1.049 105 V CA 2.595 64.848 62.300 -0.079 0.000 1.024 105 V CB -0.730 31.024 31.823 -0.115 0.000 0.648 105 V HN 0.745 nan 8.190 nan 0.000 0.447 106 D N -0.826 119.535 120.400 -0.065 0.000 2.144 106 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 106 D C 2.136 178.421 176.300 -0.025 0.000 0.984 106 D CA 1.740 55.714 54.000 -0.044 0.000 0.834 106 D CB 0.010 40.782 40.800 -0.047 0.000 0.955 106 D HN 0.404 nan 8.370 nan 0.000 0.465 107 T N -0.391 114.149 114.554 -0.023 0.000 2.821 107 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 107 T C 1.766 176.460 174.700 -0.009 0.000 1.046 107 T CA 0.922 63.016 62.100 -0.010 0.000 1.139 107 T CB -0.085 68.779 68.868 -0.006 0.000 0.871 107 T HN 0.148 nan 8.240 nan 0.000 0.454 108 K N 0.717 121.106 120.400 -0.018 0.000 2.148 108 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 108 K C 2.080 178.672 176.600 -0.014 0.000 1.050 108 K CA 0.792 57.068 56.287 -0.018 0.000 0.942 108 K CB -0.194 32.288 32.500 -0.031 0.000 0.724 108 K HN 0.271 nan 8.250 nan 0.000 0.446 109 L N 0.185 121.398 121.223 -0.016 0.000 2.156 109 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 109 L C 2.446 179.323 176.870 0.011 0.000 1.095 109 L CA 0.671 55.508 54.840 -0.005 0.000 0.770 109 L CB -0.381 41.671 42.059 -0.011 0.000 0.914 109 L HN 0.182 nan 8.230 nan 0.000 0.439 110 A N -1.026 121.799 122.820 0.008 0.000 1.930 110 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 110 A C 2.531 180.127 177.584 0.020 0.000 1.175 110 A CA 1.884 53.929 52.037 0.014 0.000 0.627 110 A CB -0.558 18.449 19.000 0.010 0.000 0.815 110 A HN 0.314 nan 8.150 nan 0.000 0.443 111 S N -0.669 115.042 115.700 0.018 0.000 2.383 111 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 111 S C 1.853 176.477 174.600 0.040 0.000 1.026 111 S CA 1.117 59.331 58.200 0.023 0.000 0.981 111 S CB -0.407 62.803 63.200 0.016 0.000 0.818 111 S HN 0.501 nan 8.310 nan 0.000 0.472 112 L N 0.924 122.174 121.223 0.046 0.000 2.201 112 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 112 L C 2.460 179.391 176.870 0.102 0.000 1.105 112 L CA 1.037 55.932 54.840 0.091 0.000 0.775 112 L CB -0.332 41.777 42.059 0.082 0.000 0.913 112 L HN 0.397 nan 8.230 nan 0.000 0.440 113 E N 0.166 120.405 120.200 0.065 0.000 2.268 113 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 113 E C 1.360 177.984 176.600 0.040 0.000 0.995 113 E CA 0.775 57.206 56.400 0.052 0.000 0.836 113 E CB 0.171 29.892 29.700 0.036 0.000 0.763 113 E HN 0.454 nan 8.360 nan 0.000 0.491 114 K N 0.824 121.247 120.400 0.039 0.000 2.458 114 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 114 K C 0.245 176.863 176.600 0.029 0.000 1.024 114 K CA 0.012 56.316 56.287 0.028 0.000 1.108 114 K CB 0.275 32.789 32.500 0.024 0.000 0.846 114 K HN -0.180 nan 8.250 nan 0.000 0.518 115 K N 1.903 122.328 120.400 0.041 0.000 2.339 115 K HA 0.060 4.380 4.320 -0.000 0.000 0.286 115 K C -0.121 176.478 176.600 -0.003 0.000 1.050 115 K CA -0.424 55.883 56.287 0.032 0.000 0.956 115 K CB 0.707 33.248 32.500 0.068 0.000 0.990 115 K HN -0.019 nan 8.250 nan 0.000 0.475 116 V N 1.562 121.471 119.914 -0.009 0.000 3.036 116 V HA 0.629 4.748 4.120 -0.000 0.000 0.308 116 V C 1.054 177.122 176.094 -0.044 0.000 1.070 116 V CA 0.141 62.427 62.300 -0.022 0.000 1.056 116 V CB 0.899 32.714 31.823 -0.013 0.000 1.084 116 V HN 0.978 nan 8.190 nan 0.000 0.471 117 G N 1.646 110.418 108.800 -0.046 0.000 2.189 117 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.267 117 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.267 117 G C 0.031 174.876 174.900 -0.092 0.000 0.975 117 G CA 0.429 45.494 45.100 -0.059 0.000 0.644 117 G HN 0.839 nan 8.290 nan 0.000 0.537 118 I N 2.211 122.712 120.570 -0.115 0.000 2.519 118 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 118 I C 1.510 177.555 176.117 -0.120 0.000 1.047 118 I CA -0.363 60.831 61.300 -0.176 0.000 1.381 118 I CB 0.750 38.613 38.000 -0.229 0.000 1.417 118 I HN 0.403 nan 8.210 nan 0.000 0.540 119 S N 3.545 119.170 115.700 -0.125 0.000 2.566 119 S HA -0.023 4.447 4.470 -0.000 0.000 0.280 119 S C 0.795 175.361 174.600 -0.058 0.000 1.343 119 S CA -0.454 57.699 58.200 -0.078 0.000 1.036 119 S CB 0.757 63.914 63.200 -0.070 0.000 0.866 119 S HN 0.594 nan 8.310 nan 0.000 0.526 120 D N 0.613 120.991 120.400 -0.037 0.000 2.218 120 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 120 D C 1.448 177.739 176.300 -0.015 0.000 0.976 120 D CA 1.399 55.386 54.000 -0.023 0.000 0.853 120 D CB -0.275 40.515 40.800 -0.016 0.000 0.939 120 D HN 0.837 nan 8.370 nan 0.000 0.481 121 D N -0.997 119.393 120.400 -0.016 0.000 2.149 121 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 121 D C 2.091 178.392 176.300 0.003 0.000 0.972 121 D CA 0.558 54.555 54.000 -0.005 0.000 0.835 121 D CB 0.050 40.846 40.800 -0.006 0.000 0.966 121 D HN 0.145 nan 8.370 nan 0.000 0.476 122 L N 0.051 121.267 121.223 -0.012 0.000 2.109 122 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 122 L C 2.469 179.362 176.870 0.037 0.000 1.086 122 L CA 0.732 55.577 54.840 0.009 0.000 0.760 122 L CB -0.212 41.801 42.059 -0.076 0.000 0.910 122 L HN 0.013 nan 8.230 nan 0.000 0.437 123 K N -0.070 120.334 120.400 0.006 0.000 2.063 123 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 123 K C 1.970 178.591 176.600 0.035 0.000 1.048 123 K CA 1.521 57.822 56.287 0.023 0.000 0.928 123 K CB -0.555 31.947 32.500 0.002 0.000 0.713 123 K HN 0.411 nan 8.250 nan 0.000 0.442 124 G N 1.584 110.399 108.800 0.024 0.000 2.422 124 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 124 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 124 G C 1.518 176.438 174.900 0.033 0.000 1.146 124 G CA 0.581 45.696 45.100 0.024 0.000 0.769 124 G HN 0.292 nan 8.290 nan 0.000 0.547 125 K N -0.205 120.222 120.400 0.044 0.000 2.097 125 K HA 0.063 4.382 4.320 -0.000 0.000 0.205 125 K C 2.407 179.043 176.600 0.059 0.000 1.050 125 K CA 0.703 57.021 56.287 0.052 0.000 0.938 125 K CB -0.174 32.365 32.500 0.064 0.000 0.718 125 K HN 0.338 nan 8.250 nan 0.000 0.442 126 I N 0.825 121.442 120.570 0.078 0.000 2.252 126 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 126 I C 2.117 178.261 176.117 0.046 0.000 1.102 126 I CA 1.235 62.581 61.300 0.076 0.000 1.385 126 I CB -0.353 37.715 38.000 0.113 0.000 1.064 126 I HN 0.121 nan 8.210 nan 0.000 0.414 127 T N -0.147 114.432 114.554 0.041 0.000 2.833 127 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 127 T C 1.870 176.584 174.700 0.024 0.000 1.054 127 T CA 1.907 64.024 62.100 0.029 0.000 1.135 127 T CB -0.348 68.535 68.868 0.025 0.000 0.869 127 T HN 0.371 nan 8.240 nan 0.000 0.466 128 T N 1.762 116.331 114.554 0.025 0.000 2.777 128 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 128 T C 2.204 176.914 174.700 0.017 0.000 1.040 128 T CA 0.904 63.017 62.100 0.021 0.000 1.141 128 T CB -0.382 68.500 68.868 0.023 0.000 0.868 128 T HN 0.220 nan 8.240 nan 0.000 0.444 129 V N 1.474 121.398 119.914 0.017 0.000 2.453 129 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 129 V C 2.441 178.535 176.094 0.000 0.000 1.048 129 V CA 1.434 63.737 62.300 0.005 0.000 1.049 129 V CB -0.545 31.279 31.823 0.003 0.000 0.672 129 V HN 0.315 nan 8.190 nan 0.000 0.457 130 K N 1.308 121.712 120.400 0.007 0.000 2.057 130 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 130 K C 1.903 178.508 176.600 0.009 0.000 1.049 130 K CA 1.774 58.065 56.287 0.005 0.000 0.931 130 K CB -0.402 32.106 32.500 0.012 0.000 0.714 130 K HN 0.435 nan 8.250 nan 0.000 0.440 131 N N 0.349 119.058 118.700 0.014 0.000 2.188 131 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 131 N C 1.608 177.133 175.510 0.025 0.000 1.018 131 N CA 1.329 54.391 53.050 0.019 0.000 0.858 131 N CB -0.372 38.126 38.487 0.018 0.000 0.989 131 N HN 0.346 nan 8.380 nan 0.000 0.426 132 A N 1.058 123.891 122.820 0.022 0.000 1.898 132 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 132 A C 2.459 180.071 177.584 0.046 0.000 1.181 132 A CA 2.013 54.069 52.037 0.031 0.000 0.620 132 A CB -0.747 18.262 19.000 0.015 0.000 0.819 132 A HN 0.451 nan 8.150 nan 0.000 0.442 133 S N -0.773 114.935 115.700 0.014 0.000 2.356 133 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 133 S C 1.876 176.510 174.600 0.056 0.000 1.032 133 S CA 1.889 60.092 58.200 0.005 0.000 1.005 133 S CB -1.278 61.894 63.200 -0.047 0.000 0.867 133 S HN 0.471 nan 8.310 nan 0.000 0.449 134 T N 2.409 116.984 114.554 0.035 0.000 2.746 134 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 134 T C 2.139 176.871 174.700 0.053 0.000 1.039 134 T CA 1.641 63.762 62.100 0.035 0.000 1.142 134 T CB -0.631 68.251 68.868 0.024 0.000 0.866 134 T HN 0.491 nan 8.240 nan 0.000 0.444 135 S N 0.767 116.504 115.700 0.062 0.000 2.382 135 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 135 S C 1.613 176.253 174.600 0.068 0.000 1.027 135 S CA 0.846 59.079 58.200 0.055 0.000 0.991 135 S CB -0.438 62.794 63.200 0.053 0.000 0.823 135 S HN 0.561 nan 8.310 nan 0.000 0.469 136 F N 2.243 122.175 119.950 -0.030 0.000 2.102 136 F HA -0.057 4.470 4.527 0.000 0.000 0.298 136 F C 1.759 177.542 175.800 -0.028 0.000 1.105 136 F CA 1.235 59.215 58.000 -0.032 0.000 1.239 136 F CB -0.318 38.649 39.000 -0.056 0.000 0.991 136 F HN 0.087 nan 8.300 nan 0.000 0.474 137 L N -0.331 120.949 121.223 0.095 0.000 1.994 137 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 137 L C 2.418 179.309 176.870 0.036 0.000 1.071 137 L CA 1.917 56.752 54.840 -0.009 0.000 0.745 137 L CB -1.387 40.629 42.059 -0.073 0.000 0.892 137 L HN 0.126 nan 8.230 nan 0.000 0.431 138 T N -0.451 114.116 114.554 0.022 0.000 2.665 138 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 138 T C 1.896 176.582 174.700 -0.023 0.000 1.035 138 T CA 1.936 64.047 62.100 0.019 0.000 1.151 138 T CB -0.222 68.654 68.868 0.013 0.000 0.862 138 T HN 0.105 nan 8.240 nan 0.000 0.438 139 K N 1.917 122.269 120.400 -0.080 0.000 2.097 139 K HA 0.102 4.422 4.320 -0.000 0.000 0.206 139 K C 2.218 178.729 176.600 -0.148 0.000 1.049 139 K CA 1.529 57.747 56.287 -0.115 0.000 0.933 139 K CB -0.815 31.597 32.500 -0.147 0.000 0.717 139 K HN 0.274 nan 8.250 nan 0.000 0.442 140 A N 0.831 123.520 122.820 -0.218 0.000 1.930 140 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 140 A C 1.954 179.512 177.584 -0.044 0.000 1.175 140 A CA 1.596 53.533 52.037 -0.166 0.000 0.627 140 A CB -0.380 18.513 19.000 -0.178 0.000 0.815 140 A HN 0.360 nan 8.150 nan 0.000 0.443 141 K N 0.250 120.660 120.400 0.017 0.000 2.097 141 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 141 K C 2.357 178.940 176.600 -0.028 0.000 1.050 141 K CA 1.457 57.741 56.287 -0.005 0.000 0.938 141 K CB -0.182 32.345 32.500 0.044 0.000 0.718 141 K HN 0.637 nan 8.250 nan 0.000 0.442 142 S N 0.895 116.578 115.700 -0.028 0.000 2.447 142 S HA -0.036 4.433 4.470 -0.000 0.000 0.233 142 S C 1.327 175.905 174.600 -0.037 0.000 1.006 142 S CA 0.844 59.026 58.200 -0.030 0.000 0.957 142 S CB 0.099 63.282 63.200 -0.028 0.000 0.773 142 S HN 0.039 nan 8.310 nan 0.000 0.507 143 K N 1.494 121.865 120.400 -0.048 0.000 2.570 143 K HA 0.225 4.545 4.320 -0.000 0.000 0.210 143 K C 1.266 177.839 176.600 -0.046 0.000 1.048 143 K CA 0.241 56.500 56.287 -0.047 0.000 1.167 143 K CB -0.246 32.221 32.500 -0.055 0.000 0.892 143 K HN 0.424 nan 8.250 nan 0.000 0.480 144 T N 0.537 115.062 114.554 -0.049 0.000 2.803 144 T HA -0.158 4.191 4.350 -0.000 0.000 0.269 144 T C 1.774 176.449 174.700 -0.042 0.000 1.052 144 T CA 1.701 63.768 62.100 -0.054 0.000 1.136 144 T CB 0.133 68.966 68.868 -0.058 0.000 0.864 144 T HN 0.362 nan 8.240 nan 0.000 0.467 145 A N 0.950 123.750 122.820 -0.034 0.000 1.930 145 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 145 A C 2.203 179.773 177.584 -0.024 0.000 1.175 145 A CA 1.786 53.806 52.037 -0.027 0.000 0.627 145 A CB -0.448 18.538 19.000 -0.022 0.000 0.815 145 A HN 0.556 nan 8.150 nan 0.000 0.443 146 D N -0.551 119.834 120.400 -0.025 0.000 2.271 146 D HA 0.059 4.699 4.640 -0.000 0.000 0.206 146 D C 1.727 178.014 176.300 -0.020 0.000 0.967 146 D CA 0.792 54.780 54.000 -0.021 0.000 0.867 146 D CB 0.114 40.901 40.800 -0.021 0.000 0.960 146 D HN 0.455 nan 8.370 nan 0.000 0.509 147 L N -0.502 120.705 121.223 -0.027 0.000 2.515 147 L HA 0.248 4.588 4.340 -0.000 0.000 0.223 147 L C 2.070 178.923 176.870 -0.028 0.000 1.079 147 L CA 0.394 55.220 54.840 -0.024 0.000 0.857 147 L CB 0.304 42.347 42.059 -0.028 0.000 1.050 147 L HN -0.070 nan 8.230 nan 0.000 0.476 148 G N 0.861 109.638 108.800 -0.038 0.000 3.233 148 G HA2 0.049 4.008 3.960 -0.000 0.000 0.234 148 G HA3 0.049 4.008 3.960 -0.000 0.000 0.234 148 G C 0.605 175.486 174.900 -0.031 0.000 1.137 148 G CA -0.270 44.804 45.100 -0.043 0.000 0.763 148 G HN 0.305 nan 8.290 nan 0.000 0.549 149 K N -0.055 120.330 120.400 -0.024 0.000 2.118 149 K HA 0.341 4.661 4.320 -0.000 0.000 0.240 149 K C 0.021 176.612 176.600 -0.014 0.000 1.035 149 K CA -0.173 56.103 56.287 -0.018 0.000 0.899 149 K CB 0.827 33.318 32.500 -0.016 0.000 1.085 149 K HN -0.202 nan 8.250 nan 0.000 0.498 150 D N -0.675 119.718 120.400 -0.012 0.000 2.310 150 D HA -0.077 4.563 4.640 -0.000 0.000 0.212 150 D C -0.471 175.825 176.300 -0.007 0.000 0.965 150 D CA 1.290 55.285 54.000 -0.009 0.000 0.879 150 D CB -0.032 40.764 40.800 -0.008 0.000 0.921 150 D HN 0.599 nan 8.370 nan 0.000 0.510 151 D N -0.116 120.280 120.400 -0.006 0.000 2.429 151 D HA 0.113 4.753 4.640 -0.000 0.000 0.255 151 D C -1.286 175.012 176.300 -0.003 0.000 1.257 151 D CA -0.411 53.586 54.000 -0.004 0.000 0.890 151 D CB 0.791 41.589 40.800 -0.003 0.000 1.267 151 D HN -0.304 nan 8.370 nan 0.000 0.521 152 V N 4.078 123.991 119.914 -0.002 0.000 2.405 152 V HA 0.194 4.314 4.120 -0.000 0.000 0.264 152 V C 1.014 177.109 176.094 0.002 0.000 1.048 152 V CA -0.365 61.935 62.300 -0.001 0.000 0.966 152 V CB 0.578 32.402 31.823 0.001 0.000 1.015 152 V HN 0.285 nan 8.190 nan 0.000 0.477 153 K N 3.002 123.402 120.400 0.002 0.000 2.276 153 K HA 0.064 4.384 4.320 -0.000 0.000 0.259 153 K C 0.747 177.351 176.600 0.006 0.000 1.001 153 K CA -0.455 55.834 56.287 0.003 0.000 0.927 153 K CB 0.471 32.972 32.500 0.002 0.000 0.969 153 K HN 0.556 nan 8.250 nan 0.000 0.490 154 D N 1.259 121.662 120.400 0.006 0.000 2.133 154 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 154 D C 1.688 177.993 176.300 0.009 0.000 0.997 154 D CA 1.715 55.720 54.000 0.008 0.000 0.840 154 D CB -0.228 40.576 40.800 0.007 0.000 0.947 154 D HN 0.632 nan 8.370 nan 0.000 0.452 155 A N 1.134 123.958 122.820 0.007 0.000 1.877 155 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 155 A C 1.794 179.383 177.584 0.008 0.000 1.186 155 A CA 1.844 53.886 52.037 0.007 0.000 0.620 155 A CB -0.428 18.575 19.000 0.005 0.000 0.822 155 A HN 0.070 nan 8.150 nan 0.000 0.443 156 D N 0.081 120.485 120.400 0.006 0.000 2.178 156 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 156 D C 2.121 178.428 176.300 0.011 0.000 0.974 156 D CA 1.365 55.369 54.000 0.005 0.000 0.841 156 D CB -0.387 40.413 40.800 0.001 0.000 0.953 156 D HN 0.455 nan 8.370 nan 0.000 0.478 157 A N 0.990 123.820 122.820 0.016 0.000 1.929 157 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 157 A C 2.063 179.667 177.584 0.034 0.000 1.176 157 A CA 1.101 53.154 52.037 0.026 0.000 0.628 157 A CB -0.249 18.766 19.000 0.025 0.000 0.816 157 A HN 0.103 nan 8.150 nan 0.000 0.444 158 K N -0.337 120.079 120.400 0.027 0.000 2.148 158 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 158 K C 2.047 178.667 176.600 0.033 0.000 1.050 158 K CA 1.608 57.913 56.287 0.029 0.000 0.942 158 K CB -0.277 32.235 32.500 0.020 0.000 0.724 158 K HN 0.710 nan 8.250 nan 0.000 0.446 159 T N -1.687 112.882 114.554 0.025 0.000 3.035 159 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 159 T C 1.829 176.546 174.700 0.029 0.000 1.109 159 T CA 0.852 62.965 62.100 0.022 0.000 1.119 159 T CB 0.082 68.954 68.868 0.008 0.000 0.900 159 T HN 0.133 nan 8.240 nan 0.000 0.503 160 A N 2.007 124.852 122.820 0.042 0.000 1.920 160 A HA 0.526 4.846 4.320 -0.000 0.000 0.209 160 A C 1.968 179.659 177.584 0.178 0.000 1.229 160 A CA 0.659 52.733 52.037 0.061 0.000 0.671 160 A CB -0.083 18.943 19.000 0.044 0.000 0.886 160 A HN 0.778 nan 8.150 nan 0.000 0.461 161 I N -4.014 116.647 120.570 0.151 0.000 3.994 161 I HA 0.400 4.570 4.170 -0.000 0.000 0.323 161 I C -0.673 175.490 176.117 0.076 0.000 1.501 161 I CA -0.293 61.103 61.300 0.159 0.000 1.112 161 I CB 0.875 38.965 38.000 0.151 0.000 1.254 161 I HN -0.072 nan 8.210 nan 0.000 0.495 162 D N 2.355 122.792 120.400 0.061 0.000 2.461 162 D HA 0.311 4.951 4.640 -0.000 0.000 0.240 162 D C 1.267 177.585 176.300 0.029 0.000 1.094 162 D CA -0.609 53.411 54.000 0.033 0.000 0.868 162 D CB 1.157 41.973 40.800 0.026 0.000 1.062 162 D HN 0.438 nan 8.370 nan 0.000 0.530 163 I N 0.908 121.488 120.570 0.017 0.000 2.700 163 I HA -0.016 4.154 4.170 -0.000 0.000 0.261 163 I C 1.464 177.587 176.117 0.010 0.000 1.219 163 I CA 0.819 62.127 61.300 0.013 0.000 1.463 163 I CB 0.043 38.042 38.000 -0.002 0.000 1.092 163 I HN 0.244 nan 8.210 nan 0.000 0.452 164 A N 0.791 123.616 122.820 0.008 0.000 2.178 164 A HA -0.033 4.287 4.320 -0.000 0.000 0.211 164 A C 0.833 178.423 177.584 0.009 0.000 1.157 164 A CA 0.207 52.248 52.037 0.007 0.000 0.780 164 A CB -0.654 18.348 19.000 0.004 0.000 0.828 164 A HN 0.550 nan 8.150 nan 0.000 0.476 165 D N 1.210 121.618 120.400 0.013 0.000 2.660 165 D HA -0.019 4.621 4.640 -0.000 0.000 0.253 165 D C 1.459 177.766 176.300 0.011 0.000 1.256 165 D CA 1.116 55.124 54.000 0.014 0.000 0.914 165 D CB 0.477 41.288 40.800 0.018 0.000 1.137 165 D HN 0.330 nan 8.370 nan 0.000 0.542 166 T N 0.711 115.270 114.554 0.009 0.000 3.163 166 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 166 T C 1.141 175.846 174.700 0.007 0.000 1.156 166 T CA 0.195 62.300 62.100 0.007 0.000 1.072 166 T CB 0.073 68.945 68.868 0.006 0.000 0.937 166 T HN 0.312 nan 8.240 nan 0.000 0.528 167 G N 1.011 109.816 108.800 0.008 0.000 2.882 167 G HA2 0.617 4.577 3.960 -0.000 0.000 0.164 167 G HA3 0.617 4.577 3.960 -0.000 0.000 0.164 167 G C -0.293 174.612 174.900 0.008 0.000 1.429 167 G CA -0.565 44.540 45.100 0.007 0.000 1.059 167 G HN 0.603 nan 8.290 nan 0.000 0.581 168 A N -0.552 122.272 122.820 0.007 0.000 2.289 168 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 168 A C 0.111 177.700 177.584 0.009 0.000 1.208 168 A CA -0.464 51.577 52.037 0.007 0.000 0.845 168 A CB 0.533 19.535 19.000 0.003 0.000 1.125 168 A HN 0.445 nan 8.150 nan 0.000 0.517 169 K N 1.936 122.343 120.400 0.012 0.000 3.129 169 K HA 0.086 4.406 4.320 -0.000 0.000 0.241 169 K C 0.137 176.743 176.600 0.010 0.000 1.239 169 K CA 0.085 56.382 56.287 0.017 0.000 1.239 169 K CB 0.389 32.904 32.500 0.025 0.000 1.347 169 K HN 0.775 nan 8.250 nan 0.000 0.435 170 D N 0.326 120.726 120.400 0.001 0.000 2.340 170 D HA -0.091 4.549 4.640 -0.000 0.000 0.220 170 D C 0.323 176.608 176.300 -0.025 0.000 1.039 170 D CA 0.321 54.315 54.000 -0.010 0.000 0.866 170 D CB 0.356 41.151 40.800 -0.008 0.000 0.913 170 D HN 0.147 nan 8.370 nan 0.000 0.523 171 K N -0.155 120.228 120.400 -0.029 0.000 2.537 171 K HA 0.389 4.709 4.320 -0.000 0.000 0.206 171 K C 0.719 177.250 176.600 -0.115 0.000 1.041 171 K CA 0.192 56.444 56.287 -0.059 0.000 1.090 171 K CB 1.518 33.995 32.500 -0.039 0.000 0.833 171 K HN 0.194 nan 8.250 nan 0.000 0.493 172 G N 0.742 109.480 108.800 -0.103 0.000 2.421 172 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.188 172 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.188 172 G C 1.064 176.035 174.900 0.119 0.000 1.001 172 G CA 0.009 45.008 45.100 -0.168 0.000 0.693 172 G HN 0.263 nan 8.290 nan 0.000 0.479 173 A N 0.589 123.474 122.820 0.108 0.000 1.933 173 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 173 A C 1.934 179.580 177.584 0.105 0.000 1.175 173 A CA 2.518 54.633 52.037 0.129 0.000 0.628 173 A CB -0.332 18.713 19.000 0.075 0.000 0.814 173 A HN 0.615 nan 8.150 nan 0.000 0.444 174 E N 0.074 120.318 120.200 0.073 0.000 2.106 174 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 174 E C 1.760 178.406 176.600 0.077 0.000 0.984 174 E CA 1.541 57.975 56.400 0.056 0.000 0.806 174 E CB -0.186 29.534 29.700 0.034 0.000 0.750 174 E HN 0.611 nan 8.360 nan 0.000 0.458 175 E N -0.374 119.896 120.200 0.118 0.000 2.152 175 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 175 E C 1.747 178.457 176.600 0.184 0.000 0.983 175 E CA 0.653 57.147 56.400 0.157 0.000 0.818 175 E CB -0.205 29.610 29.700 0.192 0.000 0.758 175 E HN 0.228 nan 8.360 nan 0.000 0.467 176 L N 0.169 121.533 121.223 0.235 0.000 2.156 176 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 176 L C 1.765 178.636 176.870 0.001 0.000 1.095 176 L CA 1.283 56.159 54.840 0.060 0.000 0.770 176 L CB -0.084 42.012 42.059 0.062 0.000 0.914 176 L HN 0.136 nan 8.230 nan 0.000 0.439 177 I N -0.721 119.869 120.570 0.033 0.000 2.252 177 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 177 I C 2.249 178.369 176.117 0.005 0.000 1.102 177 I CA 1.128 62.435 61.300 0.011 0.000 1.385 177 I CB -0.236 37.776 38.000 0.021 0.000 1.064 177 I HN 0.188 nan 8.210 nan 0.000 0.414 178 K N 0.066 120.477 120.400 0.020 0.000 2.211 178 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 178 K C 1.993 178.595 176.600 0.003 0.000 1.050 178 K CA 0.994 57.291 56.287 0.016 0.000 0.945 178 K CB -0.153 32.364 32.500 0.027 0.000 0.732 178 K HN 0.191 nan 8.250 nan 0.000 0.451 179 L N 1.756 122.973 121.223 -0.010 0.000 2.131 179 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 179 L C 1.615 178.450 176.870 -0.058 0.000 1.087 179 L CA 1.563 56.379 54.840 -0.040 0.000 0.767 179 L CB -0.508 41.502 42.059 -0.083 0.000 0.917 179 L HN 0.120 nan 8.230 nan 0.000 0.441 180 N N -0.950 117.711 118.700 -0.065 0.000 2.142 180 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 180 N C 1.527 177.018 175.510 -0.032 0.000 1.023 180 N CA 1.933 54.935 53.050 -0.079 0.000 0.852 180 N CB -0.024 38.418 38.487 -0.075 0.000 0.998 180 N HN 0.422 nan 8.380 nan 0.000 0.424 181 T N 1.076 115.623 114.554 -0.012 0.000 2.777 181 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 181 T C 2.021 176.731 174.700 0.017 0.000 1.040 181 T CA 1.205 63.309 62.100 0.008 0.000 1.141 181 T CB -0.209 68.665 68.868 0.009 0.000 0.868 181 T HN 0.301 nan 8.240 nan 0.000 0.444 182 A N 1.056 123.882 122.820 0.010 0.000 1.898 182 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 182 A C 2.211 179.812 177.584 0.028 0.000 1.181 182 A CA 1.079 53.126 52.037 0.017 0.000 0.620 182 A CB -0.626 18.380 19.000 0.010 0.000 0.819 182 A HN 0.418 nan 8.150 nan 0.000 0.442 183 I N 0.058 120.644 120.570 0.027 0.000 2.546 183 I HA -0.101 4.069 4.170 -0.000 0.000 0.255 183 I C 1.200 177.420 176.117 0.172 0.000 1.163 183 I CA 1.233 62.575 61.300 0.070 0.000 1.457 183 I CB -0.382 37.634 38.000 0.026 0.000 1.092 183 I HN 0.203 nan 8.210 nan 0.000 0.434 184 D N 0.739 121.228 120.400 0.147 0.000 2.117 184 D HA -0.075 4.564 4.640 -0.000 0.000 0.198 184 D C 2.274 178.613 176.300 0.065 0.000 0.982 184 D CA 1.481 55.578 54.000 0.160 0.000 0.828 184 D CB -0.226 40.643 40.800 0.115 0.000 0.967 184 D HN 0.415 nan 8.370 nan 0.000 0.464 185 A N 0.644 123.493 122.820 0.049 0.000 1.898 185 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 185 A C 2.126 179.730 177.584 0.032 0.000 1.181 185 A CA 0.933 52.990 52.037 0.033 0.000 0.620 185 A CB -0.682 18.336 19.000 0.031 0.000 0.819 185 A HN 0.245 nan 8.150 nan 0.000 0.442 186 L N -0.812 120.434 121.223 0.039 0.000 2.093 186 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 186 L C 2.179 179.056 176.870 0.012 0.000 1.085 186 L CA 1.880 56.746 54.840 0.043 0.000 0.755 186 L CB -0.558 41.522 42.059 0.036 0.000 0.904 186 L HN 0.349 nan 8.230 nan 0.000 0.435 187 L N -1.267 119.938 121.223 -0.031 0.000 2.109 187 L HA -0.106 4.233 4.340 -0.000 0.000 0.207 187 L C 2.253 179.076 176.870 -0.079 0.000 1.086 187 L CA 2.129 56.901 54.840 -0.114 0.000 0.760 187 L CB -0.981 40.903 42.059 -0.291 0.000 0.910 187 L HN 0.274 nan 8.230 nan 0.000 0.437 188 T N -0.895 113.631 114.554 -0.046 0.000 2.708 188 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 188 T C 1.940 176.640 174.700 0.001 0.000 1.037 188 T CA 1.773 63.858 62.100 -0.026 0.000 1.146 188 T CB -0.258 68.604 68.868 -0.009 0.000 0.865 188 T HN 0.413 nan 8.240 nan 0.000 0.435 189 S N 1.202 116.917 115.700 0.025 0.000 2.383 189 S HA 0.036 4.506 4.470 -0.000 0.000 0.227 189 S C 2.537 177.186 174.600 0.082 0.000 1.026 189 S CA 0.855 59.085 58.200 0.049 0.000 0.981 189 S CB -0.457 62.780 63.200 0.062 0.000 0.818 189 S HN 0.570 nan 8.310 nan 0.000 0.472 190 A N 1.732 124.620 122.820 0.113 0.000 1.873 190 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 190 A C 2.005 179.644 177.584 0.092 0.000 1.186 190 A CA 1.257 53.404 52.037 0.184 0.000 0.616 190 A CB -0.487 18.579 19.000 0.111 0.000 0.823 190 A HN 0.507 nan 8.150 nan 0.000 0.442 191 E N -0.321 119.892 120.200 0.022 0.000 2.150 191 E HA -0.060 4.289 4.350 -0.000 0.000 0.193 191 E C 2.239 178.845 176.600 0.010 0.000 0.985 191 E CA 0.748 57.148 56.400 -0.001 0.000 0.814 191 E CB -0.230 29.448 29.700 -0.038 0.000 0.752 191 E HN 0.617 nan 8.360 nan 0.000 0.466 192 A N 1.425 124.254 122.820 0.015 0.000 1.930 192 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 192 A C 2.358 179.952 177.584 0.017 0.000 1.175 192 A CA 1.452 53.496 52.037 0.012 0.000 0.627 192 A CB -0.410 18.597 19.000 0.012 0.000 0.815 192 A HN 0.277 nan 8.150 nan 0.000 0.443 193 A N -0.615 122.225 122.820 0.032 0.000 2.015 193 A HA 0.093 4.412 4.320 -0.000 0.000 0.219 193 A C 2.156 179.755 177.584 0.026 0.000 1.163 193 A CA 1.554 53.607 52.037 0.027 0.000 0.646 193 A CB -0.634 18.388 19.000 0.037 0.000 0.806 193 A HN 0.328 nan 8.150 nan 0.000 0.448 194 V N 0.477 120.410 119.914 0.033 0.000 2.323 194 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 194 V C 2.974 179.075 176.094 0.012 0.000 1.041 194 V CA 2.369 64.684 62.300 0.025 0.000 1.025 194 V CB -1.318 30.519 31.823 0.024 0.000 0.656 194 V HN 0.811 nan 8.190 nan 0.000 0.451 195 T N -1.271 113.288 114.554 0.008 0.000 3.007 195 T HA -0.031 4.318 4.350 -0.000 0.000 0.270 195 T C 1.743 176.445 174.700 0.003 0.000 1.107 195 T CA 1.287 63.389 62.100 0.003 0.000 1.118 195 T CB -0.241 68.627 68.868 0.001 0.000 0.889 195 T HN 0.436 nan 8.240 nan 0.000 0.506 196 A N 1.242 124.065 122.820 0.004 0.000 1.975 196 A HA 0.612 4.932 4.320 -0.000 0.000 0.215 196 A C 2.697 180.281 177.584 0.000 0.000 1.170 196 A CA 1.071 53.108 52.037 0.001 0.000 0.656 196 A CB -1.030 17.970 19.000 0.000 0.000 0.821 196 A HN 0.676 nan 8.150 nan 0.000 0.449 197 A N -0.108 122.713 122.820 0.002 0.000 1.968 197 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 197 A C 1.968 179.552 177.584 0.001 0.000 1.169 197 A CA 1.224 53.261 52.037 0.001 0.000 0.638 197 A CB -0.352 18.651 19.000 0.003 0.000 0.812 197 A HN 0.408 nan 8.150 nan 0.000 0.446 198 I N 0.235 120.806 120.570 0.002 0.000 2.333 198 I HA -0.135 4.035 4.170 -0.000 0.000 0.246 198 I C 1.255 177.372 176.117 0.000 0.000 1.106 198 I CA 1.028 62.329 61.300 0.001 0.000 1.411 198 I CB -1.168 36.833 38.000 0.002 0.000 1.082 198 I HN 0.271 nan 8.210 nan 0.000 0.420 199 N N 1.433 120.133 118.700 -0.000 0.000 2.550 199 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 199 N C 1.625 177.134 175.510 -0.001 0.000 1.110 199 N CA 0.807 53.856 53.050 -0.001 0.000 0.912 199 N CB 0.055 38.542 38.487 -0.001 0.000 0.968 199 N HN 0.315 nan 8.380 nan 0.000 0.448 200 A N 0.094 122.913 122.820 -0.002 0.000 2.123 200 A HA 0.144 4.464 4.320 -0.000 0.000 0.214 200 A C 1.170 178.753 177.584 -0.002 0.000 1.152 200 A CA 0.094 52.129 52.037 -0.002 0.000 0.728 200 A CB -0.023 18.975 19.000 -0.003 0.000 0.814 200 A HN 0.122 nan 8.150 nan 0.000 0.464 201 L N 0.000 121.222 121.223 -0.002 0.000 2.949 201 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 201 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 201 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502