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 3gjt_1_A DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE T 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.276 176.300 -0.039 0.000 2.045 34 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 34 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 35 N N 0.695 119.369 118.700 -0.042 0.000 2.276 35 N HA 0.162 4.901 4.740 -0.001 0.000 0.212 35 N C -0.602 174.850 175.510 -0.096 0.000 1.127 35 N CA 0.295 53.304 53.050 -0.068 0.000 0.834 35 N CB 1.361 39.822 38.487 -0.043 0.000 1.014 35 N HN -0.018 nan 8.380 nan 0.000 0.491 36 S N 0.130 115.783 115.700 -0.078 0.000 2.536 36 S HA 0.391 4.860 4.470 -0.001 0.000 0.287 36 S C -0.653 173.933 174.600 -0.023 0.000 1.101 36 S CA -0.614 57.555 58.200 -0.051 0.000 0.950 36 S CB 1.388 64.604 63.200 0.027 0.000 1.056 36 S HN 0.068 nan 8.310 nan 0.000 0.481 37 Y N 2.244 122.584 120.300 0.068 0.000 2.578 37 Y HA 0.088 4.638 4.550 -0.001 0.000 0.339 37 Y C 1.059 177.025 175.900 0.109 0.000 1.231 37 Y CA 0.294 58.447 58.100 0.089 0.000 1.461 37 Y CB 0.434 38.947 38.460 0.090 0.000 1.323 37 Y HN 0.490 nan 8.280 nan 0.000 0.590 38 K N 3.511 124.111 120.400 0.335 0.000 2.378 38 K HA 0.077 4.396 4.320 -0.001 0.000 0.288 38 K C -0.209 176.593 176.600 0.336 0.000 1.057 38 K CA -0.081 56.375 56.287 0.281 0.000 0.971 38 K CB 0.174 32.854 32.500 0.300 0.000 0.975 38 K HN 0.642 nan 8.250 nan 0.000 0.475 39 M N 3.785 123.522 119.600 0.229 0.000 2.589 39 M HA 0.041 4.521 4.480 -0.001 0.000 0.344 39 M C -0.337 176.056 176.300 0.155 0.000 1.168 39 M CA -0.009 55.408 55.300 0.195 0.000 0.956 39 M CB 0.235 32.916 32.600 0.135 0.000 1.370 39 M HN 0.557 nan 8.290 nan 0.000 0.518 40 D N -1.027 119.463 120.400 0.150 0.000 2.559 40 D HA 0.069 4.709 4.640 -0.001 0.000 0.234 40 D C 0.011 176.339 176.300 0.048 0.000 1.226 40 D CA -0.316 53.722 54.000 0.064 0.000 0.830 40 D CB -0.347 40.456 40.800 0.005 0.000 1.028 40 D HN 0.047 nan 8.370 nan 0.000 0.492 41 Y N 0.899 121.204 120.300 0.008 0.000 2.279 41 Y HA 0.198 4.748 4.550 -0.001 0.000 0.350 41 Y C -0.751 175.146 175.900 -0.005 0.000 1.288 41 Y CA -1.532 56.574 58.100 0.010 0.000 1.547 41 Y CB -0.208 38.263 38.460 0.019 0.000 1.381 41 Y HN -0.144 nan 8.280 nan 0.000 0.630 42 P HA -0.144 nan 4.420 nan 0.000 0.215 42 P C -0.780 176.556 177.300 0.059 0.000 1.157 42 P CA 1.714 64.863 63.100 0.082 0.000 0.874 42 P CB 0.275 32.020 31.700 0.076 0.000 0.790 43 E N -1.900 118.341 120.200 0.068 0.000 2.212 43 E HA 0.239 4.589 4.350 -0.001 0.000 0.268 43 E C 0.790 177.363 176.600 -0.045 0.000 0.902 43 E CA -0.707 55.695 56.400 0.003 0.000 0.779 43 E CB 1.109 30.810 29.700 0.002 0.000 1.172 43 E HN -0.147 nan 8.360 nan 0.000 0.409 44 M N 0.959 120.458 119.600 -0.169 0.000 2.159 44 M HA 0.035 4.514 4.480 -0.001 0.000 0.263 44 M C 0.880 176.983 176.300 -0.328 0.000 1.063 44 M CA 1.519 56.601 55.300 -0.363 0.000 1.110 44 M CB -0.838 31.299 32.600 -0.772 0.000 1.374 44 M HN 0.837 nan 8.290 nan 0.000 0.411 45 G N -0.645 108.041 108.800 -0.190 0.000 2.347 45 G HA2 0.078 4.038 3.960 -0.001 0.000 0.341 45 G HA3 0.078 4.038 3.960 -0.001 0.000 0.341 45 G C -1.293 173.732 174.900 0.210 0.000 1.287 45 G CA -1.011 44.131 45.100 0.071 0.000 0.984 45 G HN 0.207 nan 8.290 nan 0.000 0.526 46 L N -0.713 120.684 121.223 0.291 0.000 2.399 46 L HA 0.630 4.969 4.340 -0.001 0.000 0.266 46 L C 0.345 177.201 176.870 -0.023 0.000 1.114 46 L CA -0.668 54.297 54.840 0.208 0.000 0.804 46 L CB 1.669 43.922 42.059 0.324 0.000 1.146 46 L HN 0.735 nan 8.230 nan 0.000 0.451 47 C N 4.725 123.938 119.300 -0.145 0.000 2.534 47 C HA 0.463 4.922 4.460 -0.001 0.000 0.309 47 C C -0.241 174.535 174.990 -0.358 0.000 1.072 47 C CA -0.685 58.045 59.018 -0.481 0.000 1.441 47 C CB -0.519 26.886 27.740 -0.558 0.000 1.906 47 C HN 0.509 nan 8.230 nan 0.000 0.429 48 I N 6.869 127.193 120.570 -0.410 0.000 2.325 48 I HA 0.380 4.550 4.170 -0.001 0.000 0.291 48 I C 0.197 176.164 176.117 -0.249 0.000 1.019 48 I CA -0.288 60.881 61.300 -0.218 0.000 1.302 48 I CB 0.969 38.920 38.000 -0.081 0.000 1.401 48 I HN 0.550 nan 8.210 nan 0.000 0.485 49 I N 7.370 127.846 120.570 -0.157 0.000 2.382 49 I HA 0.395 4.565 4.170 -0.001 0.000 0.286 49 I C -0.068 176.015 176.117 -0.056 0.000 1.002 49 I CA -0.420 60.805 61.300 -0.125 0.000 1.135 49 I CB 1.641 39.579 38.000 -0.103 0.000 1.288 49 I HN 0.317 nan 8.210 nan 0.000 0.448 50 I N 5.647 126.197 120.570 -0.033 0.000 2.306 50 I HA 0.201 4.371 4.170 -0.001 0.000 0.288 50 I C -0.180 175.945 176.117 0.014 0.000 1.036 50 I CA -0.283 61.019 61.300 0.002 0.000 1.221 50 I CB 0.928 38.947 38.000 0.031 0.000 1.385 50 I HN 0.530 nan 8.210 nan 0.000 0.472 51 N N 5.898 124.602 118.700 0.006 0.000 2.546 51 N HA 0.233 4.973 4.740 -0.001 0.000 0.238 51 N C -1.011 174.495 175.510 -0.006 0.000 0.984 51 N CA -0.440 52.618 53.050 0.014 0.000 0.935 51 N CB 0.519 39.010 38.487 0.007 0.000 1.122 51 N HN 0.335 nan 8.380 nan 0.000 0.510 52 N N 2.535 121.240 118.700 0.008 0.000 2.457 52 N HA 0.163 4.903 4.740 -0.001 0.000 0.250 52 N C 0.434 175.897 175.510 -0.079 0.000 0.982 52 N CA -0.200 52.779 53.050 -0.119 0.000 0.941 52 N CB 1.748 40.150 38.487 -0.143 0.000 1.120 52 N HN 0.610 nan 8.380 nan 0.000 0.505 53 K N 1.699 122.017 120.400 -0.136 0.000 2.306 53 K HA 0.220 4.539 4.320 -0.001 0.000 0.200 53 K C -0.395 176.210 176.600 0.009 0.000 1.083 53 K CA 0.330 56.626 56.287 0.015 0.000 0.959 53 K CB 0.425 32.932 32.500 0.012 0.000 0.994 53 K HN 0.352 nan 8.250 nan 0.000 0.492 54 N N 1.000 119.594 118.700 -0.177 0.000 2.425 54 N HA 0.202 4.942 4.740 -0.001 0.000 0.268 54 N C -1.345 174.002 175.510 -0.272 0.000 0.991 54 N CA -0.156 52.840 53.050 -0.090 0.000 0.931 54 N CB 1.072 39.525 38.487 -0.056 0.000 1.130 54 N HN -0.049 nan 8.380 nan 0.000 0.493 55 F N 0.408 120.375 119.950 0.029 0.000 2.480 55 F HA 0.208 4.734 4.527 -0.001 0.000 0.329 55 F C 1.203 177.046 175.800 0.072 0.000 1.091 55 F CA -0.875 57.164 58.000 0.066 0.000 0.972 55 F CB 0.782 39.808 39.000 0.043 0.000 1.150 55 F HN 0.350 nan 8.300 nan 0.000 0.467 56 H N 4.591 123.769 119.070 0.179 0.000 2.972 56 H HA 0.001 4.556 4.556 -0.001 0.000 0.343 56 H C 0.944 176.338 175.328 0.110 0.000 1.054 56 H CA 0.129 56.245 56.048 0.114 0.000 1.412 56 H CB 1.168 30.988 29.762 0.098 0.000 1.385 56 H HN 0.672 nan 8.280 nan 0.000 0.600 57 K N 2.797 123.080 120.400 -0.195 0.000 2.173 57 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 57 K C 1.963 178.666 176.600 0.172 0.000 1.046 57 K CA 1.380 57.648 56.287 -0.033 0.000 0.929 57 K CB -0.697 31.718 32.500 -0.142 0.000 0.720 57 K HN 0.421 nan 8.250 nan 0.000 0.453 58 S N 0.955 116.963 115.700 0.514 0.000 2.370 58 S HA -0.147 4.323 4.470 -0.001 0.000 0.226 58 S C 1.822 176.540 174.600 0.198 0.000 1.033 58 S CA 1.993 60.383 58.200 0.317 0.000 1.011 58 S CB -0.536 62.792 63.200 0.214 0.000 0.852 58 S HN 0.520 nan 8.310 nan 0.000 0.457 59 T N 0.485 115.178 114.554 0.232 0.000 2.833 59 T HA 0.109 4.458 4.350 -0.001 0.000 0.269 59 T C 1.501 176.214 174.700 0.021 0.000 1.054 59 T CA 1.253 63.450 62.100 0.162 0.000 1.135 59 T CB -0.952 68.051 68.868 0.225 0.000 0.869 59 T HN 0.873 nan 8.240 nan 0.000 0.466 60 G N 1.156 109.969 108.800 0.021 0.000 2.160 60 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.251 60 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.251 60 G C -0.004 174.800 174.900 -0.160 0.000 1.008 60 G CA -0.005 45.065 45.100 -0.050 0.000 0.724 60 G HN 0.345 nan 8.290 nan 0.000 0.514 61 M N 1.825 121.294 119.600 -0.218 0.000 2.180 61 M HA 0.388 4.868 4.480 -0.001 0.000 0.350 61 M C 1.085 177.245 176.300 -0.234 0.000 1.125 61 M CA -0.781 54.269 55.300 -0.418 0.000 1.031 61 M CB 0.756 32.838 32.600 -0.863 0.000 1.623 61 M HN 0.480 nan 8.290 nan 0.000 0.451 62 T N 0.125 114.549 114.554 -0.217 0.000 2.926 62 T HA 0.178 4.527 4.350 -0.001 0.000 0.307 62 T C 0.637 175.321 174.700 -0.026 0.000 1.059 62 T CA -0.534 61.508 62.100 -0.096 0.000 1.122 62 T CB 0.516 69.327 68.868 -0.095 0.000 0.972 62 T HN 0.650 nan 8.240 nan 0.000 0.545 63 S N 1.482 117.214 115.700 0.052 0.000 2.558 63 S HA 0.033 4.503 4.470 -0.001 0.000 0.293 63 S C 0.713 175.371 174.600 0.097 0.000 1.292 63 S CA -0.468 57.806 58.200 0.122 0.000 1.063 63 S CB -0.143 63.101 63.200 0.073 0.000 0.831 63 S HN 0.680 nan 8.310 nan 0.000 0.499 64 R N 3.270 123.871 120.500 0.169 0.000 4.138 64 R HA 0.098 4.437 4.340 -0.001 0.000 0.206 64 R C 0.408 176.756 176.300 0.081 0.000 1.667 64 R CA -0.141 56.033 56.100 0.124 0.000 1.481 64 R CB -0.346 30.078 30.300 0.207 0.000 1.388 64 R HN 0.716 nan 8.270 nan 0.000 0.776 65 S N -0.352 115.379 115.700 0.051 0.000 2.575 65 S HA 0.194 4.663 4.470 -0.001 0.000 0.295 65 S C 1.339 175.958 174.600 0.032 0.000 1.267 65 S CA 0.288 58.509 58.200 0.035 0.000 1.074 65 S CB 1.149 64.362 63.200 0.021 0.000 0.829 65 S HN 0.756 nan 8.310 nan 0.000 0.497 66 G N 1.892 110.710 108.800 0.029 0.000 2.238 66 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.217 66 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.217 66 G C 0.884 175.802 174.900 0.031 0.000 0.996 66 G CA 0.476 45.592 45.100 0.026 0.000 0.632 66 G HN 1.014 nan 8.290 nan 0.000 0.503 67 T N 0.411 114.990 114.554 0.042 0.000 2.881 67 T HA -0.021 4.328 4.350 -0.001 0.000 0.270 67 T C 1.943 176.663 174.700 0.034 0.000 1.068 67 T CA 2.125 64.253 62.100 0.046 0.000 1.131 67 T CB -0.358 68.550 68.868 0.068 0.000 0.871 67 T HN 0.363 nan 8.240 nan 0.000 0.479 68 D N 0.542 120.958 120.400 0.027 0.000 2.144 68 D HA -0.053 4.586 4.640 -0.001 0.000 0.199 68 D C 2.195 178.506 176.300 0.018 0.000 0.984 68 D CA 0.778 54.790 54.000 0.019 0.000 0.834 68 D CB -0.289 40.520 40.800 0.014 0.000 0.955 68 D HN 0.321 nan 8.370 nan 0.000 0.465 69 V N 1.617 121.542 119.914 0.019 0.000 2.343 69 V HA -0.210 3.909 4.120 -0.001 0.000 0.247 69 V C 1.991 178.096 176.094 0.019 0.000 1.051 69 V CA 1.618 63.928 62.300 0.016 0.000 1.036 69 V CB -0.343 31.488 31.823 0.014 0.000 0.654 69 V HN 0.062 nan 8.190 nan 0.000 0.451 70 D N 0.510 120.924 120.400 0.023 0.000 2.084 70 D HA -0.136 4.504 4.640 -0.001 0.000 0.194 70 D C 2.281 178.600 176.300 0.030 0.000 0.990 70 D CA 1.768 55.784 54.000 0.027 0.000 0.826 70 D CB -0.410 40.410 40.800 0.032 0.000 0.971 70 D HN 0.414 nan 8.370 nan 0.000 0.453 71 A N 1.112 123.948 122.820 0.027 0.000 1.917 71 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 71 A C 2.310 179.911 177.584 0.028 0.000 1.182 71 A CA 2.606 54.658 52.037 0.024 0.000 0.633 71 A CB -0.724 18.285 19.000 0.016 0.000 0.819 71 A HN 0.263 nan 8.150 nan 0.000 0.448 72 A N -0.211 122.623 122.820 0.023 0.000 1.929 72 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 72 A C 2.014 179.613 177.584 0.026 0.000 1.176 72 A CA 1.863 53.913 52.037 0.022 0.000 0.628 72 A CB -0.614 18.396 19.000 0.016 0.000 0.816 72 A HN 0.559 nan 8.150 nan 0.000 0.444 73 N N 0.340 119.054 118.700 0.023 0.000 2.120 73 N HA -0.098 4.641 4.740 -0.001 0.000 0.188 73 N C 1.591 177.119 175.510 0.029 0.000 1.024 73 N CA 1.600 54.660 53.050 0.016 0.000 0.852 73 N CB -0.455 38.039 38.487 0.011 0.000 1.003 73 N HN 0.479 nan 8.380 nan 0.000 0.424 74 L N 0.517 121.779 121.223 0.066 0.000 1.994 74 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 74 L C 2.711 179.704 176.870 0.205 0.000 1.071 74 L CA 1.298 56.234 54.840 0.161 0.000 0.745 74 L CB -0.513 41.644 42.059 0.163 0.000 0.892 74 L HN 0.224 nan 8.230 nan 0.000 0.431 75 R N 0.359 120.930 120.500 0.118 0.000 2.112 75 R HA -0.288 4.051 4.340 -0.001 0.000 0.242 75 R C 2.251 178.609 176.300 0.096 0.000 1.137 75 R CA 2.350 58.510 56.100 0.100 0.000 0.944 75 R CB -0.221 30.111 30.300 0.052 0.000 0.857 75 R HN 0.252 nan 8.270 nan 0.000 0.435 76 E N -0.406 119.827 120.200 0.055 0.000 2.150 76 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 76 E C 1.641 178.245 176.600 0.005 0.000 0.985 76 E CA 2.044 58.462 56.400 0.030 0.000 0.814 76 E CB -0.148 29.559 29.700 0.011 0.000 0.752 76 E HN 0.367 nan 8.360 nan 0.000 0.466 77 T N -0.332 114.202 114.554 -0.033 0.000 2.777 77 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 77 T C 1.204 175.757 174.700 -0.245 0.000 1.040 77 T CA 1.241 63.239 62.100 -0.171 0.000 1.141 77 T CB -0.364 68.326 68.868 -0.297 0.000 0.868 77 T HN 0.153 nan 8.240 nan 0.000 0.444 78 F N 1.009 120.948 119.950 -0.019 0.000 2.456 78 F HA 0.239 4.766 4.527 -0.001 0.000 0.298 78 F C 2.431 178.297 175.800 0.109 0.000 1.104 78 F CA 0.190 58.195 58.000 0.009 0.000 1.435 78 F CB -0.208 38.721 39.000 -0.119 0.000 1.078 78 F HN -0.039 nan 8.300 nan 0.000 0.546 79 R N 0.605 121.219 120.500 0.190 0.000 2.075 79 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 79 R C 1.805 178.162 176.300 0.095 0.000 1.126 79 R CA 1.448 57.630 56.100 0.136 0.000 0.963 79 R CB -0.240 30.110 30.300 0.083 0.000 0.858 79 R HN 0.182 nan 8.270 nan 0.000 0.435 80 N N 0.670 119.402 118.700 0.054 0.000 2.396 80 N HA -0.098 4.642 4.740 -0.001 0.000 0.180 80 N C 1.204 176.739 175.510 0.041 0.000 1.028 80 N CA 0.783 53.849 53.050 0.026 0.000 0.893 80 N CB 0.133 38.615 38.487 -0.008 0.000 0.967 80 N HN 0.316 nan 8.380 nan 0.000 0.440 81 L N 0.875 122.153 121.223 0.090 0.000 2.629 81 L HA 0.135 4.474 4.340 -0.001 0.000 0.230 81 L C 0.087 177.045 176.870 0.147 0.000 1.151 81 L CA -0.006 54.922 54.840 0.148 0.000 0.924 81 L CB 0.024 42.223 42.059 0.234 0.000 1.137 81 L HN -0.104 nan 8.230 nan 0.000 0.457 82 K N -1.587 118.870 120.400 0.095 0.000 3.230 82 K HA -0.215 4.105 4.320 -0.001 0.000 0.285 82 K C -0.768 175.799 176.600 -0.054 0.000 1.196 82 K CA 0.896 57.187 56.287 0.007 0.000 0.838 82 K CB -2.617 29.850 32.500 -0.055 0.000 1.262 82 K HN 0.233 nan 8.250 nan 0.000 0.492 83 Y N 0.995 121.342 120.300 0.078 0.000 2.320 83 Y HA 0.235 4.784 4.550 -0.001 0.000 0.324 83 Y C 1.204 177.127 175.900 0.037 0.000 1.190 83 Y CA -0.614 57.524 58.100 0.064 0.000 1.215 83 Y CB 1.016 39.532 38.460 0.094 0.000 1.221 83 Y HN 0.040 nan 8.280 nan 0.000 0.486 84 E N 2.911 123.206 120.200 0.158 0.000 1.932 84 E HA 0.256 4.606 4.350 -0.001 0.000 0.275 84 E C -1.294 175.357 176.600 0.085 0.000 1.159 84 E CA -0.318 56.138 56.400 0.093 0.000 0.905 84 E CB 0.234 29.970 29.700 0.060 0.000 1.059 84 E HN 0.405 nan 8.360 nan 0.000 0.400 85 V N 5.636 125.593 119.914 0.072 0.000 2.530 85 V HA 0.263 4.383 4.120 -0.001 0.000 0.282 85 V C 0.379 176.476 176.094 0.005 0.000 1.048 85 V CA -0.150 62.164 62.300 0.022 0.000 0.997 85 V CB 1.002 32.850 31.823 0.042 0.000 0.987 85 V HN 0.618 nan 8.190 nan 0.000 0.477 86 R N 3.549 124.036 120.500 -0.022 0.000 2.435 86 R HA 0.378 4.718 4.340 -0.001 0.000 0.308 86 R C -0.647 175.637 176.300 -0.027 0.000 0.975 86 R CA -0.564 55.529 56.100 -0.011 0.000 0.867 86 R CB 1.340 31.642 30.300 0.003 0.000 1.171 86 R HN 0.645 nan 8.270 nan 0.000 0.470 87 N N 2.326 121.016 118.700 -0.016 0.000 2.473 87 N HA 0.298 5.037 4.740 -0.001 0.000 0.291 87 N C -0.962 174.541 175.510 -0.011 0.000 1.083 87 N CA -0.099 52.940 53.050 -0.018 0.000 0.951 87 N CB 1.132 39.613 38.487 -0.009 0.000 1.164 87 N HN 0.298 nan 8.380 nan 0.000 0.480 88 K N 1.959 122.351 120.400 -0.012 0.000 2.469 88 K HA 0.423 4.743 4.320 -0.001 0.000 0.254 88 K C -1.173 175.420 176.600 -0.012 0.000 0.939 88 K CA -0.696 55.586 56.287 -0.008 0.000 0.812 88 K CB 1.617 34.115 32.500 -0.002 0.000 1.301 88 K HN 0.577 nan 8.250 nan 0.000 0.433 89 N N 0.955 119.645 118.700 -0.017 0.000 2.272 89 N HA 0.236 4.975 4.740 -0.001 0.000 0.305 89 N C -1.601 173.882 175.510 -0.046 0.000 1.103 89 N CA -0.715 52.319 53.050 -0.028 0.000 0.791 89 N CB 1.081 39.553 38.487 -0.025 0.000 1.356 89 N HN 0.412 nan 8.380 nan 0.000 0.486 90 D N 1.138 121.489 120.400 -0.080 0.000 3.091 90 D HA -0.186 4.454 4.640 -0.001 0.000 0.215 90 D C -0.878 175.374 176.300 -0.081 0.000 1.214 90 D CA 0.976 54.899 54.000 -0.128 0.000 0.870 90 D CB -0.534 40.193 40.800 -0.122 0.000 0.874 90 D HN 0.371 nan 8.370 nan 0.000 0.393 91 L N 0.799 121.985 121.223 -0.061 0.000 2.322 91 L HA 0.371 4.711 4.340 -0.001 0.000 0.279 91 L C 1.542 178.408 176.870 -0.007 0.000 1.036 91 L CA -0.814 54.014 54.840 -0.020 0.000 0.807 91 L CB 1.641 43.703 42.059 0.005 0.000 1.226 91 L HN 0.163 nan 8.230 nan 0.000 0.433 92 T N -1.529 113.030 114.554 0.010 0.000 2.788 92 T HA 0.192 4.542 4.350 -0.001 0.000 0.287 92 T C 1.230 175.957 174.700 0.044 0.000 1.007 92 T CA -0.579 61.539 62.100 0.031 0.000 1.005 92 T CB 0.891 69.774 68.868 0.025 0.000 1.012 92 T HN 0.761 nan 8.240 nan 0.000 0.530 93 R N 0.885 121.417 120.500 0.053 0.000 2.091 93 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 93 R C 1.778 178.104 176.300 0.043 0.000 1.136 93 R CA 1.757 57.885 56.100 0.046 0.000 0.959 93 R CB -0.769 29.545 30.300 0.023 0.000 0.856 93 R HN 0.671 nan 8.270 nan 0.000 0.437 94 E N 1.323 121.543 120.200 0.033 0.000 2.058 94 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 94 E C 1.929 178.547 176.600 0.030 0.000 0.997 94 E CA 1.828 58.246 56.400 0.030 0.000 0.801 94 E CB -0.141 29.570 29.700 0.019 0.000 0.746 94 E HN 0.559 nan 8.360 nan 0.000 0.450 95 E N 0.113 120.328 120.200 0.025 0.000 2.150 95 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 95 E C 2.085 178.703 176.600 0.030 0.000 0.985 95 E CA 0.660 57.071 56.400 0.019 0.000 0.814 95 E CB -0.112 29.596 29.700 0.014 0.000 0.752 95 E HN 0.278 nan 8.360 nan 0.000 0.466 96 I N 0.526 121.126 120.570 0.049 0.000 2.142 96 I HA -0.258 3.912 4.170 -0.001 0.000 0.240 96 I C 2.342 178.513 176.117 0.090 0.000 1.078 96 I CA 0.848 62.193 61.300 0.074 0.000 1.343 96 I CB -0.245 37.810 38.000 0.092 0.000 1.046 96 I HN -0.002 nan 8.210 nan 0.000 0.405 97 V N 0.901 120.876 119.914 0.102 0.000 2.287 97 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 97 V C 2.369 178.459 176.094 -0.007 0.000 1.053 97 V CA 1.966 64.352 62.300 0.144 0.000 1.027 97 V CB -0.727 31.204 31.823 0.179 0.000 0.646 97 V HN 0.446 nan 8.190 nan 0.000 0.447 98 E N -0.141 120.049 120.200 -0.017 0.000 2.058 98 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 98 E C 2.161 178.695 176.600 -0.109 0.000 0.997 98 E CA 1.527 57.883 56.400 -0.073 0.000 0.801 98 E CB -0.321 29.360 29.700 -0.033 0.000 0.746 98 E HN 0.444 nan 8.360 nan 0.000 0.450 99 L N 0.886 122.081 121.223 -0.047 0.000 1.989 99 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 99 L C 2.160 179.004 176.870 -0.043 0.000 1.071 99 L CA 1.847 56.672 54.840 -0.025 0.000 0.749 99 L CB -0.437 41.636 42.059 0.024 0.000 0.890 99 L HN 0.106 nan 8.230 nan 0.000 0.431 100 M N -0.597 118.985 119.600 -0.030 0.000 2.108 100 M HA -0.205 4.275 4.480 -0.001 0.000 0.261 100 M C 2.434 178.457 176.300 -0.461 0.000 1.066 100 M CA 1.615 56.917 55.300 0.003 0.000 1.107 100 M CB -1.413 31.321 32.600 0.223 0.000 1.356 100 M HN 0.392 nan 8.290 nan 0.000 0.406 101 R N 0.725 120.705 120.500 -0.865 0.000 2.097 101 R HA -0.191 4.149 4.340 -0.001 0.000 0.236 101 R C 1.612 177.609 176.300 -0.504 0.000 1.135 101 R CA 2.084 57.537 56.100 -1.079 0.000 0.934 101 R CB -0.288 29.561 30.300 -0.753 0.000 0.846 101 R HN 0.362 nan 8.270 nan 0.000 0.431 102 D N -0.097 120.128 120.400 -0.292 0.000 2.178 102 D HA -0.122 4.517 4.640 -0.001 0.000 0.201 102 D C 1.962 178.186 176.300 -0.126 0.000 0.980 102 D CA 1.140 55.039 54.000 -0.168 0.000 0.842 102 D CB -0.032 40.706 40.800 -0.102 0.000 0.948 102 D HN 0.155 nan 8.370 nan 0.000 0.472 103 V N 1.581 121.441 119.914 -0.090 0.000 2.358 103 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 103 V C 2.687 178.772 176.094 -0.015 0.000 1.047 103 V CA 1.864 64.183 62.300 0.031 0.000 1.035 103 V CB -0.653 31.299 31.823 0.215 0.000 0.658 103 V HN 0.257 nan 8.190 nan 0.000 0.452 104 S N 0.093 115.586 115.700 -0.345 0.000 2.447 104 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 104 S C 1.782 176.233 174.600 -0.247 0.000 1.006 104 S CA 1.129 58.961 58.200 -0.614 0.000 0.957 104 S CB -0.413 62.162 63.200 -1.042 0.000 0.773 104 S HN 0.645 nan 8.310 nan 0.000 0.507 105 K N 0.919 121.211 120.400 -0.180 0.000 2.459 105 K HA 0.203 4.522 4.320 -0.001 0.000 0.193 105 K C 0.589 177.157 176.600 -0.054 0.000 1.030 105 K CA 0.138 56.362 56.287 -0.105 0.000 1.026 105 K CB 0.109 32.542 32.500 -0.112 0.000 0.809 105 K HN 0.569 nan 8.250 nan 0.000 0.504 106 E N 1.403 121.577 120.200 -0.043 0.000 2.409 106 E HA -0.042 4.308 4.350 -0.001 0.000 0.257 106 E C -0.414 176.135 176.600 -0.085 0.000 1.150 106 E CA -0.072 56.263 56.400 -0.109 0.000 0.942 106 E CB 0.514 30.072 29.700 -0.237 0.000 0.979 106 E HN -0.019 nan 8.360 nan 0.000 0.447 107 D N 1.023 121.344 120.400 -0.131 0.000 2.380 107 D HA 0.028 4.668 4.640 -0.001 0.000 0.230 107 D C -0.064 176.162 176.300 -0.123 0.000 1.154 107 D CA 0.053 54.017 54.000 -0.060 0.000 0.859 107 D CB 0.272 41.048 40.800 -0.040 0.000 1.045 107 D HN 0.483 nan 8.370 nan 0.000 0.495 108 H N 1.995 121.054 119.070 -0.019 0.000 2.529 108 H HA 0.057 4.612 4.556 -0.001 0.000 0.277 108 H C 1.555 176.867 175.328 -0.028 0.000 1.004 108 H CA -0.084 55.953 56.048 -0.019 0.000 1.167 108 H CB 0.658 30.403 29.762 -0.028 0.000 1.445 108 H HN 0.330 nan 8.280 nan 0.000 0.554 109 S N 1.189 116.944 115.700 0.091 0.000 2.400 109 S HA -0.190 4.279 4.470 -0.001 0.000 0.234 109 S C 1.884 176.559 174.600 0.125 0.000 1.049 109 S CA 1.517 59.772 58.200 0.092 0.000 1.039 109 S CB 0.012 63.262 63.200 0.083 0.000 0.856 109 S HN 0.278 nan 8.310 nan 0.000 0.465 110 K N 0.498 120.957 120.400 0.099 0.000 2.404 110 K HA 0.225 4.545 4.320 -0.001 0.000 0.194 110 K C 0.240 176.907 176.600 0.112 0.000 1.023 110 K CA 0.103 56.479 56.287 0.149 0.000 1.094 110 K CB 0.330 32.884 32.500 0.089 0.000 0.841 110 K HN 0.236 nan 8.250 nan 0.000 0.523 111 R N -0.531 119.965 120.500 -0.007 0.000 2.407 111 R HA 0.257 4.596 4.340 -0.001 0.000 0.303 111 R C 0.647 176.732 176.300 -0.357 0.000 0.981 111 R CA -0.224 55.837 56.100 -0.065 0.000 0.905 111 R CB 1.569 31.907 30.300 0.063 0.000 1.099 111 R HN -0.055 nan 8.270 nan 0.000 0.459 112 S N 0.399 115.938 115.700 -0.267 0.000 2.406 112 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 112 S C 0.675 175.145 174.600 -0.217 0.000 1.020 112 S CA 1.108 59.101 58.200 -0.346 0.000 0.965 112 S CB 0.087 63.294 63.200 0.011 0.000 0.798 112 S HN 0.804 nan 8.310 nan 0.000 0.488 113 S N -0.606 115.051 115.700 -0.070 0.000 2.757 113 S HA 0.728 5.198 4.470 -0.001 0.000 0.285 113 S C -1.643 173.058 174.600 0.169 0.000 1.196 113 S CA -0.912 57.297 58.200 0.016 0.000 0.856 113 S CB 1.360 64.589 63.200 0.049 0.000 1.212 113 S HN 0.138 nan 8.310 nan 0.000 0.516 114 F N 0.555 120.460 119.950 -0.076 0.000 2.574 114 F HA 0.757 5.284 4.527 -0.001 0.000 0.313 114 F C -1.748 173.855 175.800 -0.330 0.000 1.130 114 F CA -0.598 57.306 58.000 -0.161 0.000 0.936 114 F CB 1.866 40.700 39.000 -0.277 0.000 1.219 114 F HN 0.604 nan 8.300 nan 0.000 0.445 115 V N 4.935 124.053 119.914 -1.325 0.000 2.656 115 V HA 0.547 4.666 4.120 -0.001 0.000 0.307 115 V C -1.124 174.005 176.094 -1.609 0.000 1.051 115 V CA -0.897 60.611 62.300 -1.319 0.000 0.893 115 V CB 1.717 32.850 31.823 -1.150 0.000 0.999 115 V HN 0.994 nan 8.190 nan 0.000 0.426 116 C N 5.506 124.001 119.300 -1.342 0.000 2.481 116 C HA 0.835 5.295 4.460 -0.001 0.000 0.324 116 C C -0.766 173.881 174.990 -0.573 0.000 1.170 116 C CA -0.170 58.270 59.018 -0.963 0.000 1.361 116 C CB 0.698 27.837 27.740 -1.002 0.000 1.977 116 C HN 0.730 nan 8.230 nan 0.000 0.459 117 V N 7.150 126.828 119.914 -0.394 0.000 2.495 117 V HA 0.548 4.668 4.120 -0.001 0.000 0.298 117 V C -0.370 175.668 176.094 -0.094 0.000 1.031 117 V CA -0.414 61.755 62.300 -0.218 0.000 0.871 117 V CB 1.606 33.300 31.823 -0.214 0.000 0.988 117 V HN 0.775 nan 8.190 nan 0.000 0.432 118 L N 6.029 127.242 121.223 -0.016 0.000 2.319 118 L HA 0.591 4.930 4.340 -0.001 0.000 0.281 118 L C -0.844 176.061 176.870 0.059 0.000 1.005 118 L CA -0.324 54.541 54.840 0.041 0.000 0.828 118 L CB 1.509 43.618 42.059 0.084 0.000 1.227 118 L HN 0.437 nan 8.230 nan 0.000 0.415 119 L N 3.303 124.568 121.223 0.070 0.000 2.295 119 L HA 0.721 5.061 4.340 -0.001 0.000 0.281 119 L C -0.002 176.962 176.870 0.156 0.000 1.018 119 L CA -0.026 54.869 54.840 0.092 0.000 0.841 119 L CB 1.455 43.554 42.059 0.067 0.000 1.218 119 L HN 0.715 nan 8.230 nan 0.000 0.424 120 S N 0.563 116.382 115.700 0.198 0.000 2.660 120 S HA 0.291 4.761 4.470 -0.001 0.000 0.264 120 S C -1.445 173.318 174.600 0.270 0.000 1.131 120 S CA -0.678 57.730 58.200 0.346 0.000 0.846 120 S CB 0.859 64.307 63.200 0.414 0.000 1.151 120 S HN 0.720 nan 8.310 nan 0.000 0.486 121 H N -0.116 119.030 119.070 0.127 0.000 2.546 121 H HA 0.737 5.293 4.556 -0.001 0.000 0.365 121 H C 0.317 175.729 175.328 0.139 0.000 1.220 121 H CA 1.435 57.416 56.048 -0.111 0.000 1.386 121 H CB 0.914 30.300 29.762 -0.626 0.000 1.510 121 H HN 1.027 nan 8.280 nan 0.000 0.591 122 G N 1.315 109.681 108.800 -0.724 0.000 2.495 122 G HA2 0.437 4.397 3.960 -0.001 0.000 0.294 122 G HA3 0.437 4.397 3.960 -0.001 0.000 0.294 122 G C -1.530 173.192 174.900 -0.296 0.000 1.397 122 G CA -0.788 44.186 45.100 -0.210 0.000 0.790 122 G HN 0.642 nan 8.290 nan 0.000 0.486 123 E N -0.983 119.195 120.200 -0.036 0.000 2.459 123 E HA 0.420 4.770 4.350 -0.001 0.000 0.275 123 E C -1.153 175.442 176.600 -0.009 0.000 0.987 123 E CA -1.002 55.392 56.400 -0.009 0.000 0.828 123 E CB 2.091 31.834 29.700 0.072 0.000 1.428 123 E HN 0.423 nan 8.360 nan 0.000 0.457 124 E N 0.242 120.440 120.200 -0.003 0.000 2.498 124 E HA 0.115 4.465 4.350 -0.001 0.000 0.252 124 E C 0.566 177.156 176.600 -0.017 0.000 1.025 124 E CA 1.519 57.914 56.400 -0.009 0.000 0.938 124 E CB -0.208 29.489 29.700 -0.005 0.000 0.947 124 E HN 0.709 nan 8.360 nan 0.000 0.478 125 G N 4.138 112.925 108.800 -0.022 0.000 2.168 125 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.257 125 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.257 125 G C 0.212 175.087 174.900 -0.042 0.000 0.997 125 G CA 0.488 45.568 45.100 -0.033 0.000 0.708 125 G HN 0.502 nan 8.290 nan 0.000 0.520 126 I N -0.594 119.953 120.570 -0.039 0.000 2.686 126 I HA 0.650 4.820 4.170 -0.001 0.000 0.295 126 I C -0.763 175.333 176.117 -0.035 0.000 1.114 126 I CA -1.247 60.012 61.300 -0.069 0.000 1.038 126 I CB 2.022 39.954 38.000 -0.112 0.000 1.238 126 I HN 0.017 nan 8.210 nan 0.000 0.420 127 I N 4.765 125.308 120.570 -0.046 0.000 2.569 127 I HA 0.470 4.640 4.170 -0.001 0.000 0.296 127 I C -1.314 174.824 176.117 0.035 0.000 1.028 127 I CA -0.274 61.059 61.300 0.056 0.000 1.082 127 I CB 1.673 39.721 38.000 0.080 0.000 1.264 127 I HN 0.224 nan 8.210 nan 0.000 0.429 128 F N 5.041 125.057 119.950 0.110 0.000 2.404 128 F HA 0.637 5.164 4.527 -0.001 0.000 0.345 128 F C 1.084 177.062 175.800 0.298 0.000 1.110 128 F CA 0.028 58.157 58.000 0.214 0.000 1.130 128 F CB 1.464 40.626 39.000 0.270 0.000 1.129 128 F HN 0.546 nan 8.300 nan 0.000 0.500 129 G N 0.551 109.555 108.800 0.340 0.000 2.547 129 G HA2 0.310 4.270 3.960 -0.001 0.000 0.291 129 G HA3 0.310 4.270 3.960 -0.001 0.000 0.291 129 G C 0.874 175.965 174.900 0.318 0.000 1.211 129 G CA -0.044 45.199 45.100 0.238 0.000 0.950 129 G HN 0.706 nan 8.290 nan 0.000 0.504 130 T N -1.460 113.142 114.554 0.081 0.000 2.849 130 T HA -0.192 4.158 4.350 -0.001 0.000 0.270 130 T C 1.531 176.371 174.700 0.234 0.000 1.066 130 T CA 1.648 63.740 62.100 -0.013 0.000 1.130 130 T CB -0.161 68.637 68.868 -0.117 0.000 0.864 130 T HN 0.598 nan 8.240 nan 0.000 0.481 131 N N 1.487 120.304 118.700 0.194 0.000 2.205 131 N HA 0.360 5.100 4.740 -0.001 0.000 0.201 131 N C 0.644 176.263 175.510 0.181 0.000 1.128 131 N CA 0.307 53.452 53.050 0.158 0.000 0.867 131 N CB 0.802 39.314 38.487 0.042 0.000 0.996 131 N HN 0.675 nan 8.380 nan 0.000 0.503 132 G N 0.480 109.441 108.800 0.269 0.000 2.321 132 G HA2 0.214 4.173 3.960 -0.001 0.000 0.298 132 G HA3 0.214 4.173 3.960 -0.001 0.000 0.298 132 G C -3.574 171.293 174.900 -0.055 0.000 1.385 132 G CA -0.902 44.315 45.100 0.195 0.000 0.856 132 G HN -0.015 nan 8.290 nan 0.000 0.584 133 P HA 0.536 nan 4.420 nan 0.000 0.276 133 P C -0.726 176.362 177.300 -0.353 0.000 1.244 133 P CA -0.442 62.128 63.100 -0.883 0.000 0.801 133 P CB 2.195 33.145 31.700 -1.252 0.000 1.006 134 V N 1.463 121.213 119.914 -0.274 0.000 2.711 134 V HA 0.241 4.360 4.120 -0.001 0.000 0.304 134 V C -1.093 174.940 176.094 -0.101 0.000 1.097 134 V CA -0.812 61.414 62.300 -0.123 0.000 0.906 134 V CB 1.719 33.520 31.823 -0.036 0.000 1.015 134 V HN 0.404 nan 8.190 nan 0.000 0.427 135 D N 5.364 125.714 120.400 -0.084 0.000 2.493 135 D HA 0.099 4.739 4.640 -0.001 0.000 0.240 135 D C 1.328 177.599 176.300 -0.050 0.000 1.142 135 D CA 0.372 54.328 54.000 -0.072 0.000 0.872 135 D CB 1.763 42.520 40.800 -0.072 0.000 1.173 135 D HN 0.576 nan 8.370 nan 0.000 0.467 136 L N 2.443 123.637 121.223 -0.049 0.000 2.131 136 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 136 L C 2.318 179.143 176.870 -0.076 0.000 1.092 136 L CA 1.072 55.887 54.840 -0.041 0.000 0.759 136 L CB -0.258 41.772 42.059 -0.048 0.000 0.903 136 L HN 0.272 nan 8.230 nan 0.000 0.435 137 K N 0.925 121.271 120.400 -0.090 0.000 2.063 137 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 137 K C 2.063 178.582 176.600 -0.135 0.000 1.048 137 K CA 1.524 57.742 56.287 -0.115 0.000 0.928 137 K CB -0.155 32.284 32.500 -0.101 0.000 0.713 137 K HN 0.036 nan 8.250 nan 0.000 0.442 138 K N -0.024 120.302 120.400 -0.123 0.000 2.152 138 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 138 K C 1.869 178.349 176.600 -0.200 0.000 1.048 138 K CA 1.481 57.654 56.287 -0.189 0.000 0.933 138 K CB -0.077 32.358 32.500 -0.108 0.000 0.721 138 K HN 0.177 nan 8.250 nan 0.000 0.447 139 I N 0.359 120.946 120.570 0.027 0.000 2.277 139 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 139 I C 2.295 178.618 176.117 0.343 0.000 1.094 139 I CA 1.420 62.901 61.300 0.301 0.000 1.393 139 I CB -0.390 37.781 38.000 0.285 0.000 1.078 139 I HN 0.303 nan 8.210 nan 0.000 0.417 140 T N -1.514 113.061 114.554 0.035 0.000 2.915 140 T HA -0.084 4.265 4.350 -0.001 0.000 0.269 140 T C 1.663 176.400 174.700 0.063 0.000 1.071 140 T CA 0.993 63.047 62.100 -0.078 0.000 1.132 140 T CB -0.473 68.129 68.868 -0.444 0.000 0.878 140 T HN 0.175 nan 8.240 nan 0.000 0.479 141 N N 1.258 119.903 118.700 -0.091 0.000 2.205 141 N HA -0.013 4.727 4.740 -0.001 0.000 0.186 141 N C 1.276 176.715 175.510 -0.119 0.000 1.015 141 N CA 0.860 53.816 53.050 -0.156 0.000 0.862 141 N CB -0.685 37.625 38.487 -0.296 0.000 0.986 141 N HN 0.426 nan 8.380 nan 0.000 0.429 142 F N -0.282 119.642 119.950 -0.043 0.000 2.307 142 F HA -0.075 4.452 4.527 -0.000 0.000 0.301 142 F C 1.386 176.896 175.800 -0.483 0.000 1.076 142 F CA 0.729 58.564 58.000 -0.274 0.000 1.383 142 F CB -0.548 38.216 39.000 -0.394 0.000 1.055 142 F HN -0.008 nan 8.300 nan 0.000 0.526 143 F N -0.691 119.340 119.950 0.136 0.000 2.664 143 F HA 0.216 4.743 4.527 -0.001 0.000 0.303 143 F C 1.062 176.870 175.800 0.013 0.000 1.092 143 F CA -0.533 57.493 58.000 0.043 0.000 1.305 143 F CB -0.394 38.678 39.000 0.119 0.000 1.054 143 F HN -0.389 nan 8.300 nan 0.000 0.565 144 R N 0.337 120.896 120.500 0.098 0.000 2.638 144 R HA 0.004 4.344 4.340 -0.001 0.000 0.268 144 R C 1.772 178.094 176.300 0.036 0.000 1.006 144 R CA 0.506 56.636 56.100 0.050 0.000 1.088 144 R CB 0.146 30.447 30.300 0.001 0.000 0.950 144 R HN 0.359 nan 8.270 nan 0.000 0.419 145 G N 2.007 110.831 108.800 0.041 0.000 2.532 145 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.222 145 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.222 145 G C 0.747 175.658 174.900 0.017 0.000 1.102 145 G CA 1.241 46.362 45.100 0.034 0.000 0.742 145 G HN 0.832 nan 8.290 nan 0.000 0.577 146 D N -0.961 119.444 120.400 0.007 0.000 2.369 146 D HA 0.060 4.700 4.640 -0.001 0.000 0.211 146 D C 1.975 178.269 176.300 -0.011 0.000 1.077 146 D CA -0.157 53.843 54.000 -0.000 0.000 0.842 146 D CB -0.139 40.659 40.800 -0.003 0.000 0.947 146 D HN 0.335 nan 8.370 nan 0.000 0.509 147 R N -0.688 119.801 120.500 -0.019 0.000 2.373 147 R HA 0.238 4.577 4.340 -0.001 0.000 0.221 147 R C 0.056 176.322 176.300 -0.057 0.000 0.893 147 R CA 0.008 56.089 56.100 -0.033 0.000 1.049 147 R CB 0.906 31.185 30.300 -0.036 0.000 1.119 147 R HN 0.089 nan 8.270 nan 0.000 0.535 148 C N 2.370 121.636 119.300 -0.057 0.000 3.328 148 C HA 0.362 4.822 4.460 -0.001 0.000 0.230 148 C C 1.274 176.243 174.990 -0.036 0.000 1.232 148 C CA -0.799 58.170 59.018 -0.082 0.000 1.431 148 C CB 0.052 27.698 27.740 -0.155 0.000 1.818 148 C HN 0.325 nan 8.230 nan 0.000 0.484 149 R N 1.711 122.203 120.500 -0.014 0.000 2.127 149 R HA -0.090 4.249 4.340 -0.001 0.000 0.238 149 R C 2.165 178.475 176.300 0.017 0.000 1.134 149 R CA 1.697 57.801 56.100 0.007 0.000 0.975 149 R CB -0.925 29.382 30.300 0.012 0.000 0.865 149 R HN 0.843 nan 8.270 nan 0.000 0.447 150 S N 0.338 116.052 115.700 0.024 0.000 2.474 150 S HA 0.009 4.479 4.470 -0.001 0.000 0.235 150 S C 1.854 176.461 174.600 0.011 0.000 0.997 150 S CA 0.642 58.871 58.200 0.050 0.000 0.949 150 S CB -0.165 63.105 63.200 0.117 0.000 0.766 150 S HN 0.242 nan 8.310 nan 0.000 0.517 151 L N 1.155 122.352 121.223 -0.044 0.000 2.693 151 L HA 0.212 4.551 4.340 -0.001 0.000 0.235 151 L C 0.145 177.006 176.870 -0.016 0.000 1.127 151 L CA -0.183 54.611 54.840 -0.076 0.000 0.914 151 L CB -0.131 41.832 42.059 -0.160 0.000 1.193 151 L HN 0.134 nan 8.230 nan 0.000 0.502 152 T N 0.876 115.437 114.554 0.012 0.000 2.871 152 T HA 0.205 4.555 4.350 -0.001 0.000 0.296 152 T C 1.235 175.973 174.700 0.063 0.000 0.998 152 T CA 1.120 63.244 62.100 0.040 0.000 1.162 152 T CB 0.711 69.604 68.868 0.041 0.000 0.947 152 T HN 0.591 nan 8.240 nan 0.000 0.536 153 G N 2.968 111.822 108.800 0.090 0.000 2.162 153 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 153 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 153 G C -0.009 174.990 174.900 0.165 0.000 0.976 153 G CA 0.141 45.331 45.100 0.148 0.000 0.655 153 G HN 0.670 nan 8.290 nan 0.000 0.533 154 K N 1.216 121.641 120.400 0.042 0.000 2.221 154 K HA 0.505 4.825 4.320 -0.001 0.000 0.258 154 K C -2.483 173.990 176.600 -0.211 0.000 0.944 154 K CA -2.157 54.078 56.287 -0.088 0.000 0.823 154 K CB 2.487 34.919 32.500 -0.114 0.000 1.113 154 K HN -0.009 nan 8.250 nan 0.000 0.431 155 P HA -0.006 nan 4.420 nan 0.000 0.266 155 P C -1.253 175.952 177.300 -0.159 0.000 1.215 155 P CA 0.077 62.886 63.100 -0.483 0.000 0.763 155 P CB 0.402 31.632 31.700 -0.784 0.000 0.806 156 K N 3.616 123.998 120.400 -0.029 0.000 2.334 156 K HA 0.391 4.711 4.320 -0.001 0.000 0.265 156 K C -0.588 176.066 176.600 0.090 0.000 1.039 156 K CA -0.805 55.537 56.287 0.092 0.000 0.920 156 K CB 0.726 33.386 32.500 0.267 0.000 1.160 156 K HN 0.303 nan 8.250 nan 0.000 0.451 157 L N 3.917 125.048 121.223 -0.153 0.000 2.282 157 L HA 0.460 4.800 4.340 -0.001 0.000 0.288 157 L C -0.802 175.831 176.870 -0.394 0.000 1.033 157 L CA -0.209 54.539 54.840 -0.154 0.000 0.807 157 L CB 0.328 42.265 42.059 -0.203 0.000 1.209 157 L HN 0.414 nan 8.230 nan 0.000 0.423 158 F N 4.238 124.095 119.950 -0.155 0.000 2.445 158 F HA 0.509 5.035 4.527 -0.000 0.000 0.348 158 F C 0.114 175.851 175.800 -0.105 0.000 1.125 158 F CA -0.542 57.368 58.000 -0.150 0.000 0.983 158 F CB 1.093 40.038 39.000 -0.091 0.000 1.198 158 F HN 0.210 nan 8.300 nan 0.000 0.436 159 I N 5.395 125.949 120.570 -0.027 0.000 2.312 159 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 159 I C -0.783 175.349 176.117 0.024 0.000 1.008 159 I CA -0.548 60.750 61.300 -0.004 0.000 1.226 159 I CB 0.943 38.919 38.000 -0.041 0.000 1.371 159 I HN 0.326 nan 8.210 nan 0.000 0.468 160 I N 6.258 126.857 120.570 0.048 0.000 2.382 160 I HA 0.209 4.379 4.170 -0.001 0.000 0.285 160 I C -0.087 176.057 176.117 0.045 0.000 1.007 160 I CA -0.452 60.880 61.300 0.053 0.000 1.142 160 I CB 1.346 39.382 38.000 0.059 0.000 1.289 160 I HN 0.439 nan 8.210 nan 0.000 0.453 161 Q N 6.154 125.983 119.800 0.049 0.000 2.466 161 Q HA 0.852 5.191 4.340 -0.001 0.000 0.242 161 Q C -1.158 174.878 176.000 0.061 0.000 1.046 161 Q CA -0.351 55.482 55.803 0.049 0.000 0.841 161 Q CB 1.092 29.859 28.738 0.049 0.000 1.193 161 Q HN 0.788 nan 8.270 nan 0.000 0.508 162 A N 2.106 124.954 122.820 0.047 0.000 2.583 162 A HA 0.527 4.847 4.320 -0.001 0.000 0.292 162 A C -0.932 176.658 177.584 0.010 0.000 1.045 162 A CA -0.756 51.305 52.037 0.040 0.000 0.672 162 A CB 0.457 19.485 19.000 0.047 0.000 1.283 162 A HN 0.642 nan 8.150 nan 0.000 0.419 163 C N 0.234 119.523 119.300 -0.019 0.000 2.657 163 C HA 0.510 4.969 4.460 -0.001 0.000 0.404 163 C C 1.503 176.468 174.990 -0.043 0.000 1.291 163 C CA -0.054 58.950 59.018 -0.024 0.000 2.218 163 C CB 0.005 27.738 27.740 -0.012 0.000 2.687 163 C HN 0.804 nan 8.230 nan 0.000 0.634 164 R N 1.030 121.519 120.500 -0.018 0.000 2.629 164 R HA 0.435 4.774 4.340 -0.001 0.000 0.408 164 R C 0.424 176.721 176.300 -0.005 0.000 1.057 164 R CA 0.270 56.363 56.100 -0.012 0.000 1.119 164 R CB 0.579 30.877 30.300 -0.004 0.000 1.403 164 R HN 1.027 nan 8.270 nan 0.000 0.576 165 G N -0.067 108.731 108.800 -0.002 0.000 2.350 165 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.282 165 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.282 165 G C -0.193 174.716 174.900 0.016 0.000 1.314 165 G CA -0.252 44.854 45.100 0.010 0.000 0.915 165 G HN -0.012 nan 8.290 nan 0.000 0.499 166 T N -1.754 112.810 114.554 0.017 0.000 3.296 166 T HA 0.513 4.862 4.350 -0.001 0.000 0.285 166 T C 0.145 174.851 174.700 0.009 0.000 1.014 166 T CA 0.087 62.196 62.100 0.015 0.000 0.920 166 T CB 0.294 69.172 68.868 0.015 0.000 1.143 166 T HN 0.494 nan 8.240 nan 0.000 0.522 167 E N 1.289 121.493 120.200 0.008 0.000 2.331 167 E HA 0.515 4.865 4.350 -0.001 0.000 0.272 167 E C -0.789 175.814 176.600 0.005 0.000 1.036 167 E CA -0.563 55.840 56.400 0.006 0.000 0.864 167 E CB 1.206 30.909 29.700 0.005 0.000 1.035 167 E HN 0.399 nan 8.360 nan 0.000 0.408 168 L N 2.398 123.623 121.223 0.003 0.000 2.322 168 L HA 0.289 4.629 4.340 -0.001 0.000 0.281 168 L C -0.150 176.721 176.870 0.002 0.000 1.014 168 L CA -0.640 54.201 54.840 0.003 0.000 0.815 168 L CB 1.339 43.399 42.059 0.001 0.000 1.247 168 L HN 0.409 nan 8.230 nan 0.000 0.421 169 D N 1.754 122.156 120.400 0.003 0.000 2.359 169 D HA 0.170 4.810 4.640 -0.001 0.000 0.230 169 D C 0.293 176.594 176.300 0.002 0.000 1.118 169 D CA -0.346 53.656 54.000 0.003 0.000 0.844 169 D CB 1.596 42.398 40.800 0.003 0.000 1.059 169 D HN 0.599 nan 8.370 nan 0.000 0.493 170 C N 3.083 122.384 119.300 0.002 0.000 2.562 170 C HA 0.357 4.816 4.460 -0.001 0.000 0.266 170 C C 1.424 176.415 174.990 0.001 0.000 1.382 170 C CA 0.342 59.361 59.018 0.001 0.000 1.742 170 C CB -1.348 26.392 27.740 0.001 0.000 1.812 170 C HN 0.872 nan 8.230 nan 0.000 0.559 171 G N 0.887 109.687 108.800 0.002 0.000 2.806 171 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.236 171 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.236 171 G C -0.984 173.917 174.900 0.001 0.000 1.387 171 G CA 0.055 45.157 45.100 0.002 0.000 0.884 171 G HN 0.508 nan 8.290 nan 0.000 0.560 172 I N -0.411 120.160 120.570 0.001 0.000 2.619 172 I HA 0.613 4.782 4.170 -0.001 0.000 0.292 172 I C 0.098 176.216 176.117 0.001 0.000 1.100 172 I CA -0.959 60.342 61.300 0.001 0.000 1.043 172 I CB 1.908 39.909 38.000 0.001 0.000 1.239 172 I HN 0.858 nan 8.210 nan 0.000 0.420 173 E N 3.421 123.622 120.200 0.001 0.000 2.404 173 E HA 0.393 4.743 4.350 -0.001 0.000 0.261 173 E C -0.591 176.009 176.600 0.001 0.000 1.074 173 E CA 0.192 56.593 56.400 0.001 0.000 0.917 173 E CB 0.635 30.336 29.700 0.001 0.000 0.965 173 E HN 0.731 nan 8.360 nan 0.000 0.433 174 T N 0.000 114.555 114.554 0.001 0.000 3.816 174 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 174 T CA 0.000 62.101 62.100 0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.001 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658