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 2jht_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR TGVTIDTTDY MVGSYGPRAE EYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.603 177.584 0.031 0.000 1.274 65 A CA 0.000 52.058 52.037 0.034 0.000 0.836 65 A CB 0.000 19.022 19.000 0.037 0.000 0.831 66 M N -1.720 117.901 119.600 0.034 0.000 2.878 66 M HA -0.205 4.269 4.480 -0.010 0.000 0.169 66 M C 0.262 176.586 176.300 0.040 0.000 0.665 66 M CA 2.427 57.748 55.300 0.034 0.000 0.647 66 M CB -2.367 30.250 32.600 0.028 0.000 2.343 66 M HN 2.370 nan 8.290 nan 0.000 0.269 67 V N 1.134 121.071 119.914 0.038 0.000 2.681 67 V HA 0.307 4.421 4.120 -0.010 0.000 0.306 67 V C -1.800 174.327 176.094 0.055 0.000 1.077 67 V CA -0.650 61.675 62.300 0.042 0.000 1.224 67 V CB -1.049 30.797 31.823 0.037 0.000 0.879 67 V HN 0.530 nan 8.190 nan 0.000 0.494 68 P HA 0.165 nan 4.420 nan 0.000 0.271 68 P C 0.276 177.632 177.300 0.093 0.000 1.218 68 P CA -0.172 62.980 63.100 0.088 0.000 0.780 68 P CB 0.919 32.677 31.700 0.097 0.000 0.901 69 N N 2.017 120.786 118.700 0.115 0.000 2.171 69 N HA -0.055 4.679 4.740 -0.010 0.000 0.184 69 N C -0.092 175.472 175.510 0.089 0.000 1.021 69 N CA 1.026 54.140 53.050 0.106 0.000 0.854 69 N CB -0.013 38.549 38.487 0.125 0.000 0.994 69 N HN 0.168 nan 8.380 nan 0.000 0.426 70 V N 1.164 121.125 119.914 0.078 0.000 2.444 70 V HA 0.399 4.513 4.120 -0.010 0.000 0.294 70 V C -0.741 175.410 176.094 0.095 0.000 1.022 70 V CA -0.889 61.422 62.300 0.018 0.000 0.850 70 V CB 1.872 33.469 31.823 -0.377 0.000 0.992 70 V HN -0.165 nan 8.190 nan 0.000 0.426 71 V N 5.857 125.833 119.914 0.104 0.000 2.313 71 V HA 0.330 4.444 4.120 -0.010 0.000 0.278 71 V C 0.020 176.143 176.094 0.049 0.000 1.017 71 V CA -0.604 61.739 62.300 0.073 0.000 0.823 71 V CB 1.669 33.522 31.823 0.050 0.000 1.010 71 V HN 0.624 nan 8.190 nan 0.000 0.443 72 V N 5.069 124.968 119.914 -0.024 0.000 2.455 72 V HA 0.220 4.334 4.120 -0.010 0.000 0.273 72 V C 1.344 177.323 176.094 -0.193 0.000 1.045 72 V CA 0.702 62.898 62.300 -0.172 0.000 0.976 72 V CB 1.194 32.816 31.823 -0.335 0.000 0.993 72 V HN 1.040 nan 8.190 nan 0.000 0.475 73 T N 0.552 114.997 114.554 -0.181 0.000 2.975 73 T HA 0.440 4.784 4.350 -0.010 0.000 0.257 73 T C 0.586 175.154 174.700 -0.219 0.000 1.003 73 T CA 0.415 62.415 62.100 -0.168 0.000 0.932 73 T CB 0.671 69.475 68.868 -0.106 0.000 1.087 73 T HN 0.960 nan 8.240 nan 0.000 0.512 74 G N 0.746 109.379 108.800 -0.280 0.000 2.703 74 G HA2 0.591 4.545 3.960 -0.010 0.000 0.294 74 G HA3 0.591 4.545 3.960 -0.010 0.000 0.294 74 G C -2.304 172.397 174.900 -0.331 0.000 1.451 74 G CA -0.893 44.036 45.100 -0.285 0.000 0.869 74 G HN 0.442 nan 8.290 nan 0.000 0.516 75 L N 0.611 121.628 121.223 -0.343 0.000 2.365 75 L HA 0.908 5.242 4.340 -0.010 0.000 0.273 75 L C -0.602 176.110 176.870 -0.264 0.000 1.000 75 L CA -0.399 54.267 54.840 -0.290 0.000 0.819 75 L CB 2.405 44.280 42.059 -0.306 0.000 1.284 75 L HN 0.552 nan 8.230 nan 0.000 0.418 76 T N 5.205 119.621 114.554 -0.230 0.000 2.881 76 T HA 0.461 4.805 4.350 -0.010 0.000 0.290 76 T C -0.609 173.960 174.700 -0.219 0.000 1.000 76 T CA -0.450 61.508 62.100 -0.237 0.000 0.978 76 T CB 1.526 70.286 68.868 -0.181 0.000 0.997 76 T HN 0.401 nan 8.240 nan 0.000 0.443 77 L N 3.123 124.172 121.223 -0.290 0.000 2.265 77 L HA 0.480 4.814 4.340 -0.010 0.000 0.288 77 L C -0.340 176.463 176.870 -0.111 0.000 1.058 77 L CA -0.848 53.894 54.840 -0.163 0.000 0.809 77 L CB 1.134 43.040 42.059 -0.254 0.000 1.179 77 L HN 0.370 nan 8.230 nan 0.000 0.429 78 V N 3.476 123.387 119.914 -0.006 0.000 2.318 78 V HA 0.250 4.364 4.120 -0.010 0.000 0.271 78 V C -0.184 175.940 176.094 0.050 0.000 1.030 78 V CA -0.327 61.962 62.300 -0.018 0.000 0.844 78 V CB 1.278 33.077 31.823 -0.040 0.000 1.015 78 V HN 0.873 nan 8.190 nan 0.000 0.460 79 C N 4.514 123.823 119.300 0.015 0.000 2.705 79 C HA 0.381 4.835 4.460 -0.010 0.000 0.369 79 C C 1.536 176.513 174.990 -0.022 0.000 1.069 79 C CA 0.066 59.126 59.018 0.069 0.000 1.260 79 C CB 1.233 29.067 27.740 0.157 0.000 1.764 79 C HN 0.985 nan 8.230 nan 0.000 0.469 80 S N 2.675 118.368 115.700 -0.012 0.000 2.481 80 S HA -0.094 4.370 4.470 -0.010 0.000 0.231 80 S C 1.306 175.834 174.600 -0.120 0.000 0.996 80 S CA 1.418 59.581 58.200 -0.062 0.000 0.942 80 S CB -0.183 62.996 63.200 -0.036 0.000 0.768 80 S HN 1.312 nan 8.310 nan 0.000 0.520 81 S N 0.733 116.364 115.700 -0.116 0.000 2.556 81 S HA 0.599 5.063 4.470 -0.010 0.000 0.216 81 S C 0.673 174.761 174.600 -0.854 0.000 0.970 81 S CA -0.075 57.975 58.200 -0.250 0.000 0.912 81 S CB -0.237 62.987 63.200 0.041 0.000 0.790 81 S HN 0.719 nan 8.310 nan 0.000 0.504 82 A N 3.598 125.904 122.820 -0.857 0.000 2.492 82 A HA 0.474 4.788 4.320 -0.010 0.000 0.254 82 A C -0.591 176.540 177.584 -0.755 0.000 1.091 82 A CA -1.188 50.113 52.037 -1.226 0.000 0.768 82 A CB 0.054 18.732 19.000 -0.537 0.000 1.028 82 A HN 0.338 nan 8.150 nan 0.000 0.498 83 P HA 0.039 nan 4.420 nan 0.000 0.221 83 P C 0.742 177.905 177.300 -0.228 0.000 1.150 83 P CA 1.597 64.474 63.100 -0.372 0.000 0.800 83 P CB 0.209 31.759 31.700 -0.249 0.000 0.787 84 G N -0.403 108.275 108.800 -0.202 0.000 2.680 84 G HA2 0.569 4.523 3.960 -0.010 0.000 0.290 84 G HA3 0.569 4.523 3.960 -0.010 0.000 0.290 84 G C -3.128 171.685 174.900 -0.146 0.000 1.355 84 G CA -1.429 43.593 45.100 -0.130 0.000 0.903 84 G HN -0.186 nan 8.290 nan 0.000 0.474 85 P HA 0.348 nan 4.420 nan 0.000 0.268 85 P C -0.686 176.494 177.300 -0.199 0.000 1.205 85 P CA -0.118 62.892 63.100 -0.151 0.000 0.771 85 P CB 0.769 32.404 31.700 -0.109 0.000 0.858 86 L N 3.135 124.150 121.223 -0.346 0.000 2.384 86 L HA 0.410 4.744 4.340 -0.010 0.000 0.261 86 L C 0.186 176.624 176.870 -0.720 0.000 1.024 86 L CA -0.117 54.280 54.840 -0.739 0.000 0.899 86 L CB 0.633 42.086 42.059 -1.010 0.000 1.243 86 L HN 0.339 nan 8.230 nan 0.000 0.449 87 E N 3.711 123.731 120.200 -0.301 0.000 2.340 87 E HA 0.635 4.979 4.350 -0.010 0.000 0.273 87 E C -1.309 175.296 176.600 0.008 0.000 0.891 87 E CA -0.827 55.486 56.400 -0.145 0.000 0.757 87 E CB 3.309 32.931 29.700 -0.130 0.000 1.231 87 E HN 0.340 nan 8.360 nan 0.000 0.439 88 L N 1.712 122.841 121.223 -0.155 0.000 2.341 88 L HA 0.390 4.724 4.340 -0.010 0.000 0.278 88 L C -0.573 176.153 176.870 -0.240 0.000 1.005 88 L CA -1.035 53.581 54.840 -0.374 0.000 0.818 88 L CB 1.504 43.104 42.059 -0.766 0.000 1.259 88 L HN 0.490 nan 8.230 nan 0.000 0.418 89 D N 3.499 123.869 120.400 -0.050 0.000 2.339 89 D HA 0.209 4.843 4.640 -0.010 0.000 0.241 89 D C 0.455 176.784 176.300 0.049 0.000 1.183 89 D CA -0.027 53.968 54.000 -0.008 0.000 0.859 89 D CB 1.314 42.147 40.800 0.054 0.000 1.067 89 D HN 0.424 nan 8.370 nan 0.000 0.484 90 L N 3.005 124.158 121.223 -0.117 0.000 2.592 90 L HA 0.045 4.379 4.340 -0.010 0.000 0.227 90 L C 2.015 178.829 176.870 -0.093 0.000 1.127 90 L CA 0.325 55.066 54.840 -0.166 0.000 0.884 90 L CB -0.075 41.678 42.059 -0.509 0.000 1.065 90 L HN 0.457 nan 8.230 nan 0.000 0.457 91 T N -3.756 110.766 114.554 -0.055 0.000 3.081 91 T HA 0.151 4.495 4.350 -0.010 0.000 0.255 91 T C 1.086 175.774 174.700 -0.019 0.000 1.113 91 T CA 0.434 62.512 62.100 -0.038 0.000 1.082 91 T CB 0.216 69.062 68.868 -0.037 0.000 0.939 91 T HN 0.270 nan 8.240 nan 0.000 0.506 92 G N 0.900 109.692 108.800 -0.013 0.000 3.019 92 G HA2 0.439 4.393 3.960 -0.010 0.000 0.152 92 G HA3 0.439 4.393 3.960 -0.010 0.000 0.152 92 G C -1.068 173.800 174.900 -0.055 0.000 1.320 92 G CA -0.573 44.509 45.100 -0.029 0.000 1.013 92 G HN 0.348 nan 8.290 nan 0.000 0.593 93 D N -0.574 119.770 120.400 -0.094 0.000 2.455 93 D HA 0.151 4.785 4.640 -0.010 0.000 0.241 93 D C 1.114 177.248 176.300 -0.275 0.000 1.138 93 D CA 0.176 54.094 54.000 -0.138 0.000 0.877 93 D CB 0.686 41.402 40.800 -0.140 0.000 1.187 93 D HN 0.106 nan 8.370 nan 0.000 0.451 94 L N 2.696 123.789 121.223 -0.216 0.000 2.638 94 L HA 0.144 4.478 4.340 -0.010 0.000 0.232 94 L C 1.922 178.630 176.870 -0.270 0.000 1.099 94 L CA -0.185 54.503 54.840 -0.253 0.000 0.883 94 L CB -0.008 42.097 42.059 0.075 0.000 1.136 94 L HN 0.437 nan 8.230 nan 0.000 0.492 95 E N 0.343 120.427 120.200 -0.194 0.000 2.150 95 E HA -0.119 4.225 4.350 -0.010 0.000 0.193 95 E C 2.198 178.712 176.600 -0.143 0.000 0.985 95 E CA 0.925 57.263 56.400 -0.103 0.000 0.814 95 E CB 0.082 29.745 29.700 -0.062 0.000 0.752 95 E HN 0.251 nan 8.360 nan 0.000 0.466 96 S N 0.657 116.184 115.700 -0.287 0.000 2.419 96 S HA -0.105 4.359 4.470 -0.010 0.000 0.233 96 S C 1.519 176.072 174.600 -0.078 0.000 1.016 96 S CA 0.575 58.654 58.200 -0.201 0.000 0.974 96 S CB -0.270 62.804 63.200 -0.210 0.000 0.786 96 S HN 0.190 nan 8.310 nan 0.000 0.492 97 F N 1.929 121.911 119.950 0.053 0.000 2.269 97 F HA -0.020 4.501 4.527 -0.011 0.000 0.301 97 F C 1.976 177.816 175.800 0.067 0.000 1.082 97 F CA 0.377 58.414 58.000 0.061 0.000 1.360 97 F CB -0.843 38.233 39.000 0.126 0.000 1.041 97 F HN 0.147 nan 8.300 nan 0.000 0.512 98 K N 0.229 120.756 120.400 0.213 0.000 2.211 98 K HA -0.180 4.134 4.320 -0.010 0.000 0.204 98 K C 1.409 178.065 176.600 0.093 0.000 1.047 98 K CA 1.385 57.754 56.287 0.137 0.000 0.935 98 K CB -0.191 32.366 32.500 0.094 0.000 0.728 98 K HN 0.135 nan 8.250 nan 0.000 0.452 99 K N 0.162 120.611 120.400 0.082 0.000 2.399 99 K HA 0.123 4.437 4.320 -0.010 0.000 0.204 99 K C -0.200 176.439 176.600 0.063 0.000 1.023 99 K CA -0.042 56.280 56.287 0.059 0.000 1.127 99 K CB 0.834 33.359 32.500 0.041 0.000 0.856 99 K HN 0.095 nan 8.250 nan 0.000 0.514 100 Q N -0.747 119.103 119.800 0.084 0.000 2.252 100 Q HA 0.519 4.853 4.340 -0.010 0.000 0.256 100 Q C -0.788 175.219 176.000 0.011 0.000 1.020 100 Q CA -0.846 54.991 55.803 0.057 0.000 0.913 100 Q CB 2.202 30.988 28.738 0.080 0.000 1.286 100 Q HN -0.064 nan 8.270 nan 0.000 0.480 101 S N -0.308 115.373 115.700 -0.032 0.000 2.550 101 S HA 0.617 5.081 4.470 -0.010 0.000 0.270 101 S C -1.891 172.695 174.600 -0.025 0.000 1.145 101 S CA -0.638 57.540 58.200 -0.036 0.000 0.852 101 S CB 0.616 63.846 63.200 0.050 0.000 1.119 101 S HN 0.369 nan 8.310 nan 0.000 0.465 102 F N 2.370 122.428 119.950 0.180 0.000 2.408 102 F HA 0.478 4.999 4.527 -0.009 0.000 0.344 102 F C 0.423 176.298 175.800 0.124 0.000 1.112 102 F CA -0.990 57.098 58.000 0.147 0.000 1.096 102 F CB 1.231 40.328 39.000 0.162 0.000 1.129 102 F HN 0.221 nan 8.300 nan 0.000 0.486 103 V N 5.370 125.477 119.914 0.321 0.000 2.530 103 V HA 0.275 4.389 4.120 -0.010 0.000 0.282 103 V C 0.135 176.338 176.094 0.181 0.000 1.048 103 V CA -0.427 61.996 62.300 0.205 0.000 0.997 103 V CB 1.061 33.001 31.823 0.195 0.000 0.987 103 V HN 0.517 nan 8.190 nan 0.000 0.477 104 L N 4.404 125.612 121.223 -0.025 0.000 2.386 104 L HA 0.530 4.864 4.340 -0.010 0.000 0.271 104 L C 0.022 176.548 176.870 -0.573 0.000 0.993 104 L CA -0.782 53.897 54.840 -0.270 0.000 0.819 104 L CB 2.089 44.032 42.059 -0.192 0.000 1.294 104 L HN 0.562 nan 8.230 nan 0.000 0.414 105 K N 2.805 122.447 120.400 -1.263 0.000 2.401 105 K HA 0.081 4.395 4.320 -0.010 0.000 0.278 105 K C -0.026 176.304 176.600 -0.450 0.000 1.018 105 K CA -0.342 55.359 56.287 -0.977 0.000 0.981 105 K CB 0.639 32.263 32.500 -1.460 0.000 0.933 105 K HN 0.619 nan 8.250 nan 0.000 0.477 106 E N 3.045 123.081 120.200 -0.273 0.000 2.529 106 E HA 0.008 4.352 4.350 -0.010 0.000 0.259 106 E C 0.653 177.200 176.600 -0.088 0.000 0.966 106 E CA 0.330 56.650 56.400 -0.133 0.000 0.937 106 E CB 0.172 29.825 29.700 -0.078 0.000 0.923 106 E HN 0.854 nan 8.360 nan 0.000 0.468 107 G N 1.809 110.589 108.800 -0.033 0.000 2.184 107 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.264 107 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.264 107 G C 0.396 175.322 174.900 0.043 0.000 0.975 107 G CA 0.186 45.290 45.100 0.008 0.000 0.642 107 G HN 1.164 nan 8.290 nan 0.000 0.536 108 V N -1.862 118.080 119.914 0.046 0.000 2.924 108 V HA 0.679 4.793 4.120 -0.010 0.000 0.305 108 V C 0.384 176.610 176.094 0.221 0.000 1.073 108 V CA -0.670 61.710 62.300 0.133 0.000 1.098 108 V CB 1.454 33.390 31.823 0.188 0.000 1.000 108 V HN 0.327 nan 8.190 nan 0.000 0.484 109 E N 2.680 122.994 120.200 0.190 0.000 2.249 109 E HA 0.602 4.946 4.350 -0.010 0.000 0.280 109 E C -1.177 175.554 176.600 0.218 0.000 1.016 109 E CA -0.350 56.131 56.400 0.134 0.000 0.830 109 E CB 1.606 31.338 29.700 0.054 0.000 1.081 109 E HN 0.860 nan 8.360 nan 0.000 0.395 110 Y N -0.173 120.158 120.300 0.053 0.000 2.705 110 Y HA 0.707 5.251 4.550 -0.010 0.000 0.332 110 Y C -1.132 174.779 175.900 0.018 0.000 1.221 110 Y CA -1.411 56.715 58.100 0.044 0.000 1.059 110 Y CB 1.088 39.592 38.460 0.074 0.000 1.298 110 Y HN 0.285 nan 8.280 nan 0.000 0.459 111 R N 0.735 121.266 120.500 0.053 0.000 2.867 111 R HA 0.741 5.075 4.340 -0.010 0.000 0.268 111 R C -1.789 174.556 176.300 0.075 0.000 1.014 111 R CA -0.791 55.267 56.100 -0.071 0.000 0.946 111 R CB 2.537 32.768 30.300 -0.115 0.000 1.208 111 R HN 0.729 nan 8.270 nan 0.000 0.477 112 I N 0.886 121.441 120.570 -0.025 0.000 2.441 112 I HA 0.371 4.535 4.170 -0.010 0.000 0.295 112 I C -0.490 175.525 176.117 -0.170 0.000 0.994 112 I CA -0.446 60.851 61.300 -0.004 0.000 1.144 112 I CB 1.756 39.819 38.000 0.106 0.000 1.314 112 I HN 0.320 nan 8.210 nan 0.000 0.445 113 K N 6.921 127.230 120.400 -0.151 0.000 2.358 113 K HA 0.562 4.876 4.320 -0.010 0.000 0.260 113 K C -1.388 175.135 176.600 -0.129 0.000 0.956 113 K CA -0.571 55.619 56.287 -0.162 0.000 0.834 113 K CB 1.055 33.475 32.500 -0.133 0.000 1.102 113 K HN 0.420 nan 8.250 nan 0.000 0.431 114 I N 3.215 123.754 120.570 -0.052 0.000 2.354 114 I HA 0.232 4.396 4.170 -0.010 0.000 0.292 114 I C -0.240 175.903 176.117 0.044 0.000 0.989 114 I CA -0.529 60.722 61.300 -0.082 0.000 1.188 114 I CB 1.364 39.268 38.000 -0.160 0.000 1.342 114 I HN 0.567 nan 8.210 nan 0.000 0.457 115 S N 7.220 122.890 115.700 -0.050 0.000 2.525 115 S HA 0.849 5.313 4.470 -0.010 0.000 0.290 115 S C -0.532 174.083 174.600 0.026 0.000 1.152 115 S CA -0.499 57.681 58.200 -0.033 0.000 1.072 115 S CB 1.420 64.556 63.200 -0.106 0.000 1.027 115 S HN 0.490 nan 8.310 nan 0.000 0.500 116 F N -0.452 119.412 119.950 -0.145 0.000 2.719 116 F HA 0.699 5.221 4.527 -0.009 0.000 0.309 116 F C -1.260 174.533 175.800 -0.011 0.000 1.138 116 F CA -1.298 56.614 58.000 -0.147 0.000 0.943 116 F CB 1.038 39.871 39.000 -0.278 0.000 1.304 116 F HN 0.229 nan 8.300 nan 0.000 0.445 117 R N 1.526 122.102 120.500 0.127 0.000 2.664 117 R HA 0.789 5.123 4.340 -0.010 0.000 0.286 117 R C -1.493 174.951 176.300 0.241 0.000 0.967 117 R CA -1.160 54.990 56.100 0.083 0.000 0.933 117 R CB 2.322 32.640 30.300 0.031 0.000 1.146 117 R HN 0.642 nan 8.270 nan 0.000 0.468 118 V N 2.859 122.928 119.914 0.259 0.000 2.448 118 V HA 0.275 4.389 4.120 -0.010 0.000 0.295 118 V C 0.495 176.686 176.094 0.161 0.000 1.025 118 V CA -0.646 61.804 62.300 0.251 0.000 0.859 118 V CB 1.755 33.784 31.823 0.343 0.000 0.988 118 V HN 0.671 nan 8.190 nan 0.000 0.431 119 N N 2.446 121.217 118.700 0.118 0.000 2.482 119 N HA 0.177 4.911 4.740 -0.010 0.000 0.179 119 N C 1.460 177.015 175.510 0.075 0.000 1.039 119 N CA 0.486 53.586 53.050 0.084 0.000 0.884 119 N CB 0.711 39.239 38.487 0.068 0.000 1.113 119 N HN 0.527 nan 8.380 nan 0.000 0.440 120 R N 0.068 120.615 120.500 0.080 0.000 2.306 120 R HA 0.174 4.508 4.340 -0.010 0.000 0.183 120 R C -0.300 176.040 176.300 0.065 0.000 0.937 120 R CA 0.403 56.542 56.100 0.065 0.000 1.118 120 R CB 0.910 31.247 30.300 0.062 0.000 1.224 120 R HN 0.260 nan 8.270 nan 0.000 0.597 121 E N 0.475 120.720 120.200 0.075 0.000 2.356 121 E HA 0.260 4.604 4.350 -0.010 0.000 0.275 121 E C -0.797 175.853 176.600 0.084 0.000 0.904 121 E CA -0.717 55.725 56.400 0.070 0.000 0.757 121 E CB 1.768 31.504 29.700 0.060 0.000 1.232 121 E HN -0.045 nan 8.360 nan 0.000 0.442 122 I N 1.439 122.057 120.570 0.079 0.000 2.948 122 I HA -0.084 4.080 4.170 -0.010 0.000 0.303 122 I C 0.178 176.343 176.117 0.080 0.000 1.224 122 I CA 0.316 61.667 61.300 0.085 0.000 1.442 122 I CB 0.247 38.284 38.000 0.062 0.000 1.328 122 I HN 0.385 nan 8.210 nan 0.000 0.578 123 V N 2.450 122.419 119.914 0.092 0.000 2.487 123 V HA 0.668 4.782 4.120 -0.010 0.000 0.298 123 V C -0.209 175.928 176.094 0.072 0.000 1.028 123 V CA -0.413 61.932 62.300 0.076 0.000 0.860 123 V CB 1.431 33.285 31.823 0.053 0.000 0.991 123 V HN 0.668 nan 8.190 nan 0.000 0.427 124 S N 2.437 118.165 115.700 0.047 0.000 2.600 124 S HA 0.883 5.347 4.470 -0.010 0.000 0.300 124 S C 0.868 175.475 174.600 0.011 0.000 1.087 124 S CA 0.119 58.337 58.200 0.030 0.000 0.965 124 S CB 1.516 64.727 63.200 0.018 0.000 1.089 124 S HN 2.318 nan 8.310 nan 0.000 0.496 125 G N 1.365 110.162 108.800 -0.004 0.000 2.136 125 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.242 125 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.242 125 G C 0.062 174.919 174.900 -0.071 0.000 0.989 125 G CA -0.171 44.913 45.100 -0.028 0.000 0.682 125 G HN 0.491 nan 8.290 nan 0.000 0.522 126 M N -0.158 119.384 119.600 -0.097 0.000 2.248 126 M HA 0.372 4.846 4.480 -0.010 0.000 0.337 126 M C 0.511 176.620 176.300 -0.320 0.000 1.121 126 M CA 0.688 55.836 55.300 -0.255 0.000 1.155 126 M CB 1.174 33.550 32.600 -0.374 0.000 1.514 126 M HN 0.290 nan 8.290 nan 0.000 0.452 127 K N 2.237 122.368 120.400 -0.447 0.000 2.523 127 K HA 0.304 4.618 4.320 -0.010 0.000 0.257 127 K C -2.252 174.167 176.600 -0.301 0.000 0.932 127 K CA -0.640 55.469 56.287 -0.296 0.000 0.812 127 K CB 2.122 34.515 32.500 -0.178 0.000 1.326 127 K HN 0.579 nan 8.250 nan 0.000 0.433 128 Y N 5.060 125.241 120.300 -0.199 0.000 2.328 128 Y HA 0.517 5.061 4.550 -0.009 0.000 0.337 128 Y C -1.297 174.683 175.900 0.134 0.000 0.966 128 Y CA -0.913 57.218 58.100 0.052 0.000 1.136 128 Y CB 0.829 39.447 38.460 0.263 0.000 1.170 128 Y HN 0.457 nan 8.280 nan 0.000 0.470 129 I N 6.373 126.640 120.570 -0.505 0.000 2.406 129 I HA 0.374 4.538 4.170 -0.010 0.000 0.290 129 I C -0.837 174.804 176.117 -0.792 0.000 0.999 129 I CA -0.736 60.239 61.300 -0.541 0.000 1.124 129 I CB 1.956 39.723 38.000 -0.389 0.000 1.289 129 I HN 0.558 nan 8.210 nan 0.000 0.441 130 Q N 5.697 125.094 119.800 -0.671 0.000 2.321 130 Q HA 0.394 4.728 4.340 -0.010 0.000 0.270 130 Q C -1.491 174.239 176.000 -0.451 0.000 1.032 130 Q CA -0.741 54.755 55.803 -0.511 0.000 0.784 130 Q CB 1.556 30.166 28.738 -0.212 0.000 1.264 130 Q HN 0.577 nan 8.270 nan 0.000 0.448 131 H N 2.278 121.226 119.070 -0.204 0.000 2.459 131 H HA 0.338 4.889 4.556 -0.008 0.000 0.332 131 H C -0.749 174.452 175.328 -0.211 0.000 1.094 131 H CA -0.363 55.605 56.048 -0.133 0.000 1.224 131 H CB 1.873 31.581 29.762 -0.090 0.000 1.449 131 H HN 0.516 nan 8.280 nan 0.000 0.484 132 T N 4.604 119.199 114.554 0.068 0.000 2.771 132 T HA 0.295 4.639 4.350 -0.010 0.000 0.281 132 T C -0.477 174.403 174.700 0.299 0.000 0.982 132 T CA -0.567 61.561 62.100 0.048 0.000 0.978 132 T CB 0.332 69.237 68.868 0.062 0.000 0.930 132 T HN 0.270 nan 8.240 nan 0.000 0.447 133 Y N 2.065 122.385 120.300 0.034 0.000 2.377 133 Y HA 0.707 5.253 4.550 -0.007 0.000 0.339 133 Y C 0.330 176.230 175.900 -0.001 0.000 1.011 133 Y CA -1.871 56.233 58.100 0.007 0.000 1.093 133 Y CB 1.566 40.006 38.460 -0.033 0.000 1.201 133 Y HN 0.463 nan 8.280 nan 0.000 0.455 134 R N 1.352 121.913 120.500 0.101 0.000 2.435 134 R HA 0.355 4.689 4.340 -0.010 0.000 0.308 134 R C -0.024 176.217 176.300 -0.098 0.000 0.975 134 R CA 0.101 56.145 56.100 -0.094 0.000 0.867 134 R CB 0.272 30.522 30.300 -0.082 0.000 1.171 134 R HN 0.760 nan 8.270 nan 0.000 0.470 135 T N 0.991 115.473 114.554 -0.120 0.000 3.935 135 T HA -0.217 4.127 4.350 -0.010 0.000 0.346 135 T C 1.013 175.669 174.700 -0.074 0.000 0.758 135 T CA 1.670 63.713 62.100 -0.094 0.000 1.874 135 T CB -2.161 66.645 68.868 -0.104 0.000 1.875 135 T HN 1.918 nan 8.240 nan 0.000 0.802 136 G N -1.459 107.299 108.800 -0.071 0.000 2.162 136 G HA2 -0.131 3.823 3.960 -0.010 0.000 0.260 136 G HA3 -0.131 3.823 3.960 -0.010 0.000 0.260 136 G C 0.849 175.666 174.900 -0.138 0.000 0.976 136 G CA 1.005 46.044 45.100 -0.102 0.000 0.655 136 G HN 2.274 nan 8.290 nan 0.000 0.533 137 V N -4.527 115.315 119.914 -0.120 0.000 3.411 137 V HA 0.584 4.698 4.120 -0.010 0.000 0.287 137 V C 0.464 176.499 176.094 -0.099 0.000 1.543 137 V CA 0.979 63.213 62.300 -0.109 0.000 1.028 137 V CB 0.834 32.611 31.823 -0.077 0.000 0.840 137 V HN 0.433 nan 8.190 nan 0.000 0.435 138 T N 1.833 116.335 114.554 -0.087 0.000 2.912 138 T HA 0.763 5.107 4.350 -0.010 0.000 0.299 138 T C -1.143 173.546 174.700 -0.019 0.000 1.052 138 T CA -0.161 61.913 62.100 -0.044 0.000 0.996 138 T CB 2.682 71.544 68.868 -0.009 0.000 1.070 138 T HN 0.378 nan 8.240 nan 0.000 0.465 139 I N 1.890 122.463 120.570 0.006 0.000 2.722 139 I HA 0.630 4.794 4.170 -0.010 0.000 0.295 139 I C -1.953 174.223 176.117 0.098 0.000 1.161 139 I CA -0.667 60.679 61.300 0.077 0.000 1.032 139 I CB 2.316 40.305 38.000 -0.018 0.000 1.244 139 I HN 0.665 nan 8.210 nan 0.000 0.421 140 D N 3.969 124.457 120.400 0.146 0.000 2.879 140 D HA 0.520 5.155 4.640 -0.010 0.000 0.236 140 D C -1.503 174.866 176.300 0.115 0.000 1.171 140 D CA 0.024 54.084 54.000 0.100 0.000 0.868 140 D CB 2.388 43.236 40.800 0.080 0.000 1.598 140 D HN 0.414 nan 8.370 nan 0.000 0.497 141 T N 2.524 117.125 114.554 0.078 0.000 2.829 141 T HA 0.632 4.976 4.350 -0.010 0.000 0.280 141 T C -0.793 173.850 174.700 -0.095 0.000 0.999 141 T CA -0.540 61.581 62.100 0.036 0.000 0.983 141 T CB 1.667 70.607 68.868 0.121 0.000 0.968 141 T HN 0.325 nan 8.240 nan 0.000 0.446 142 T N 2.381 116.811 114.554 -0.205 0.000 2.861 142 T HA 0.528 4.872 4.350 -0.010 0.000 0.287 142 T C -1.056 173.362 174.700 -0.470 0.000 1.003 142 T CA -0.816 61.067 62.100 -0.362 0.000 0.977 142 T CB 1.582 70.165 68.868 -0.476 0.000 0.996 142 T HN 0.667 nan 8.240 nan 0.000 0.448 143 D N 1.539 121.664 120.400 -0.459 0.000 2.425 143 D HA 0.356 4.990 4.640 -0.010 0.000 0.240 143 D C -1.392 174.732 176.300 -0.293 0.000 1.080 143 D CA -0.502 53.303 54.000 -0.324 0.000 0.836 143 D CB 0.479 41.161 40.800 -0.197 0.000 1.125 143 D HN 0.407 nan 8.370 nan 0.000 0.525 144 Y N 2.721 123.040 120.300 0.033 0.000 2.341 144 Y HA 0.298 4.843 4.550 -0.010 0.000 0.337 144 Y C 0.874 176.790 175.900 0.026 0.000 1.014 144 Y CA -1.323 56.858 58.100 0.135 0.000 1.111 144 Y CB 1.558 40.258 38.460 0.400 0.000 1.194 144 Y HN 0.238 nan 8.280 nan 0.000 0.462 145 M N 3.696 123.406 119.600 0.184 0.000 2.327 145 M HA -0.010 4.464 4.480 -0.010 0.000 0.353 145 M C 0.080 176.380 176.300 -0.000 0.000 1.539 145 M CA 0.572 55.913 55.300 0.069 0.000 1.039 145 M CB 0.652 33.314 32.600 0.104 0.000 1.967 145 M HN 0.792 nan 8.290 nan 0.000 0.459 146 V N 4.334 124.129 119.914 -0.198 0.000 2.795 146 V HA 0.346 4.460 4.120 -0.010 0.000 0.243 146 V C 1.140 177.308 176.094 0.122 0.000 1.069 146 V CA 1.201 63.276 62.300 -0.375 0.000 1.089 146 V CB -0.094 31.294 31.823 -0.725 0.000 0.756 146 V HN 1.100 nan 8.190 nan 0.000 0.471 147 G N -0.134 108.733 108.800 0.112 0.000 2.331 147 G HA2 -0.004 3.950 3.960 -0.010 0.000 0.479 147 G HA3 -0.004 3.950 3.960 -0.010 0.000 0.479 147 G C -0.714 174.270 174.900 0.140 0.000 1.262 147 G CA -0.220 44.956 45.100 0.127 0.000 1.029 147 G HN 0.291 nan 8.290 nan 0.000 0.487 148 S N -0.216 115.446 115.700 -0.063 0.000 2.478 148 S HA 0.732 5.196 4.470 -0.010 0.000 0.312 148 S C -1.344 173.126 174.600 -0.217 0.000 1.094 148 S CA -0.388 57.797 58.200 -0.026 0.000 1.081 148 S CB 1.348 64.521 63.200 -0.045 0.000 1.007 148 S HN 0.577 nan 8.310 nan 0.000 0.475 149 Y N 0.792 121.040 120.300 -0.086 0.000 2.361 149 Y HA 0.577 5.121 4.550 -0.010 0.000 0.337 149 Y C 0.854 176.745 175.900 -0.015 0.000 0.965 149 Y CA -0.788 57.205 58.100 -0.178 0.000 1.091 149 Y CB 1.712 39.951 38.460 -0.369 0.000 1.182 149 Y HN 0.811 nan 8.280 nan 0.000 0.450 150 G N 3.799 112.697 108.800 0.163 0.000 2.476 150 G HA2 0.420 4.374 3.960 -0.010 0.000 0.269 150 G HA3 0.420 4.374 3.960 -0.010 0.000 0.269 150 G C -2.720 172.344 174.900 0.273 0.000 1.195 150 G CA -1.500 43.710 45.100 0.184 0.000 0.843 150 G HN 0.311 nan 8.290 nan 0.000 0.545 151 P HA 0.251 nan 4.420 nan 0.000 0.271 151 P C -0.416 176.966 177.300 0.136 0.000 1.218 151 P CA -0.009 63.194 63.100 0.171 0.000 0.780 151 P CB 0.970 32.736 31.700 0.109 0.000 0.901 152 R N -0.162 120.392 120.500 0.091 0.000 2.825 152 R HA 0.544 4.878 4.340 -0.010 0.000 0.274 152 R C 0.045 176.315 176.300 -0.051 0.000 1.026 152 R CA -0.676 55.429 56.100 0.008 0.000 0.867 152 R CB -0.236 30.052 30.300 -0.019 0.000 1.268 152 R HN 0.204 nan 8.270 nan 0.000 0.491 153 A N 1.081 123.860 122.820 -0.068 0.000 1.902 153 A HA -0.096 4.218 4.320 -0.010 0.000 0.217 153 A C 0.748 178.248 177.584 -0.139 0.000 1.181 153 A CA 1.564 53.553 52.037 -0.080 0.000 0.623 153 A CB -0.507 18.456 19.000 -0.062 0.000 0.818 153 A HN 0.712 nan 8.150 nan 0.000 0.443 154 E N 0.844 120.924 120.200 -0.201 0.000 2.354 154 E HA 0.209 4.553 4.350 -0.010 0.000 0.269 154 E C -0.118 176.235 176.600 -0.411 0.000 1.036 154 E CA -0.320 55.927 56.400 -0.255 0.000 0.876 154 E CB 0.435 29.991 29.700 -0.240 0.000 1.009 154 E HN 0.624 nan 8.360 nan 0.000 0.416 155 E N 2.734 122.736 120.200 -0.329 0.000 2.404 155 E HA 0.028 4.372 4.350 -0.010 0.000 0.261 155 E C -1.116 175.191 176.600 -0.487 0.000 1.074 155 E CA -0.179 56.007 56.400 -0.357 0.000 0.917 155 E CB 0.486 30.051 29.700 -0.225 0.000 0.965 155 E HN 0.342 nan 8.360 nan 0.000 0.433 156 Y N 0.334 120.341 120.300 -0.488 0.000 2.534 156 Y HA 0.378 4.922 4.550 -0.010 0.000 0.329 156 Y C -0.074 175.545 175.900 -0.467 0.000 1.154 156 Y CA -0.848 56.946 58.100 -0.511 0.000 1.192 156 Y CB 1.988 39.909 38.460 -0.898 0.000 1.275 156 Y HN 0.550 nan 8.280 nan 0.000 0.491 157 E N 1.507 121.714 120.200 0.011 0.000 2.260 157 E HA 0.244 4.588 4.350 -0.010 0.000 0.266 157 E C -1.859 174.895 176.600 0.256 0.000 0.887 157 E CA -0.666 55.776 56.400 0.070 0.000 0.777 157 E CB 2.040 31.745 29.700 0.008 0.000 1.205 157 E HN 0.385 nan 8.360 nan 0.000 0.414 158 F N 3.930 124.001 119.950 0.203 0.000 2.422 158 F HA 0.561 5.082 4.527 -0.010 0.000 0.333 158 F C -1.479 174.359 175.800 0.064 0.000 1.095 158 F CA -0.657 57.467 58.000 0.207 0.000 1.038 158 F CB 0.650 39.827 39.000 0.295 0.000 1.156 158 F HN 0.341 nan 8.300 nan 0.000 0.483 159 L N 4.937 125.637 121.223 -0.870 0.000 2.386 159 L HA 0.421 4.755 4.340 -0.010 0.000 0.271 159 L C -0.050 176.083 176.870 -1.229 0.000 0.993 159 L CA -0.907 53.433 54.840 -0.832 0.000 0.819 159 L CB 2.458 44.293 42.059 -0.373 0.000 1.294 159 L HN 0.843 nan 8.230 nan 0.000 0.414 160 T N 0.441 114.434 114.554 -0.935 0.000 2.813 160 T HA 0.364 4.708 4.350 -0.010 0.000 0.297 160 T C -2.380 172.126 174.700 -0.324 0.000 1.036 160 T CA -1.288 60.418 62.100 -0.656 0.000 1.044 160 T CB 0.624 69.067 68.868 -0.707 0.000 0.993 160 T HN 0.222 nan 8.240 nan 0.000 0.535 161 P HA 0.180 nan 4.420 nan 0.000 0.271 161 P C -0.311 176.937 177.300 -0.086 0.000 1.238 161 P CA -0.655 62.422 63.100 -0.038 0.000 0.794 161 P CB 0.175 31.923 31.700 0.080 0.000 0.959 162 V N 2.112 121.977 119.914 -0.082 0.000 2.673 162 V HA 0.007 4.122 4.120 -0.010 0.000 0.303 162 V C 0.771 176.768 176.094 -0.162 0.000 1.046 162 V CA 0.768 62.988 62.300 -0.133 0.000 1.126 162 V CB -0.206 31.568 31.823 -0.081 0.000 0.934 162 V HN 0.478 nan 8.190 nan 0.000 0.487 163 E N 3.381 123.367 120.200 -0.357 0.000 2.299 163 E HA 0.545 4.889 4.350 -0.010 0.000 0.260 163 E C -0.639 175.749 176.600 -0.354 0.000 0.944 163 E CA -0.743 55.440 56.400 -0.362 0.000 0.815 163 E CB 2.060 31.449 29.700 -0.518 0.000 1.252 163 E HN 0.667 nan 8.360 nan 0.000 0.418 164 E N 0.225 120.352 120.200 -0.120 0.000 2.199 164 E HA 0.523 4.867 4.350 -0.010 0.000 0.265 164 E C -0.978 175.720 176.600 0.163 0.000 0.882 164 E CA -0.745 55.675 56.400 0.034 0.000 0.759 164 E CB 1.834 31.547 29.700 0.022 0.000 1.148 164 E HN 0.568 nan 8.360 nan 0.000 0.412 165 A N 5.032 128.028 122.820 0.292 0.000 2.555 165 A HA 0.185 4.499 4.320 -0.010 0.000 0.233 165 A C -2.237 175.364 177.584 0.029 0.000 1.060 165 A CA -0.779 51.351 52.037 0.155 0.000 0.759 165 A CB -0.339 18.682 19.000 0.036 0.000 0.995 165 A HN 0.399 nan 8.150 nan 0.000 0.506 166 P HA 0.137 nan 4.420 nan 0.000 0.264 166 P C -0.448 176.851 177.300 -0.001 0.000 1.183 166 P CA 0.441 63.521 63.100 -0.033 0.000 0.763 166 P CB 0.393 32.044 31.700 -0.082 0.000 0.807 167 K N 2.265 122.674 120.400 0.016 0.000 2.316 167 K HA 0.779 5.093 4.320 -0.010 0.000 0.251 167 K C -0.533 176.080 176.600 0.021 0.000 0.934 167 K CA -0.195 56.099 56.287 0.011 0.000 0.802 167 K CB 1.462 33.968 32.500 0.010 0.000 1.171 167 K HN 0.659 nan 8.250 nan 0.000 0.426 168 G N 3.020 111.829 108.800 0.013 0.000 2.640 168 G HA2 -0.155 3.799 3.960 -0.010 0.000 0.686 168 G HA3 -0.155 3.799 3.960 -0.010 0.000 0.686 168 G C 0.362 175.273 174.900 0.018 0.000 1.229 168 G CA -0.154 44.956 45.100 0.016 0.000 0.796 168 G HN 0.763 nan 8.290 nan 0.000 0.654 169 M N 0.810 120.417 119.600 0.012 0.000 2.082 169 M HA -0.092 4.382 4.480 -0.010 0.000 0.258 169 M C 2.097 178.408 176.300 0.017 0.000 1.069 169 M CA 1.981 57.288 55.300 0.011 0.000 1.102 169 M CB -0.226 32.378 32.600 0.006 0.000 1.336 169 M HN 0.501 nan 8.290 nan 0.000 0.404 170 L N 0.462 121.697 121.223 0.020 0.000 2.551 170 L HA 0.030 4.364 4.340 -0.010 0.000 0.228 170 L C 2.280 179.174 176.870 0.039 0.000 1.153 170 L CA 1.381 56.233 54.840 0.020 0.000 0.851 170 L CB -1.242 40.826 42.059 0.016 0.000 0.959 170 L HN 0.429 nan 8.230 nan 0.000 0.451 171 A N -1.552 121.308 122.820 0.065 0.000 2.308 171 A HA 0.144 4.458 4.320 -0.010 0.000 0.217 171 A C 1.350 179.046 177.584 0.186 0.000 1.216 171 A CA -0.234 51.887 52.037 0.140 0.000 0.864 171 A CB -0.114 18.964 19.000 0.129 0.000 0.902 171 A HN 0.205 nan 8.150 nan 0.000 0.499 172 R N -0.821 119.737 120.500 0.096 0.000 2.726 172 R HA 0.468 4.802 4.340 -0.010 0.000 0.272 172 R C 1.038 177.377 176.300 0.066 0.000 1.097 172 R CA 0.862 57.014 56.100 0.086 0.000 1.198 172 R CB 0.214 30.533 30.300 0.032 0.000 1.114 172 R HN 0.574 nan 8.270 nan 0.000 0.550 173 G N 0.023 108.862 108.800 0.066 0.000 2.512 173 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.210 173 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.210 173 G C -0.775 174.143 174.900 0.031 0.000 1.295 173 G CA -0.218 44.890 45.100 0.014 0.000 0.934 173 G HN 0.604 nan 8.290 nan 0.000 0.554 174 S N -0.550 115.099 115.700 -0.084 0.000 2.525 174 S HA 0.767 5.231 4.470 -0.010 0.000 0.278 174 S C -0.907 173.558 174.600 -0.226 0.000 1.234 174 S CA -0.367 57.806 58.200 -0.045 0.000 1.058 174 S CB 0.566 63.739 63.200 -0.044 0.000 0.983 174 S HN 0.763 nan 8.310 nan 0.000 0.495 175 Y N 1.638 121.916 120.300 -0.036 0.000 2.425 175 Y HA 0.461 5.005 4.550 -0.009 0.000 0.344 175 Y C 0.468 176.297 175.900 -0.118 0.000 0.969 175 Y CA -0.737 57.329 58.100 -0.056 0.000 1.052 175 Y CB 2.153 40.572 38.460 -0.069 0.000 1.215 175 Y HN 0.553 nan 8.280 nan 0.000 0.451 176 S N 4.056 119.764 115.700 0.013 0.000 2.578 176 S HA 0.664 5.128 4.470 -0.010 0.000 0.283 176 S C -0.786 173.613 174.600 -0.336 0.000 1.195 176 S CA -0.642 57.470 58.200 -0.146 0.000 1.050 176 S CB 0.656 63.804 63.200 -0.085 0.000 1.012 176 S HN 0.336 nan 8.310 nan 0.000 0.511 177 I N 2.911 123.141 120.570 -0.566 0.000 2.466 177 I HA 0.412 4.576 4.170 -0.010 0.000 0.289 177 I C -0.645 175.092 176.117 -0.635 0.000 1.026 177 I CA -0.885 59.955 61.300 -0.766 0.000 1.078 177 I CB 1.732 38.828 38.000 -1.507 0.000 1.249 177 I HN 0.377 nan 8.210 nan 0.000 0.429 178 K N 4.625 124.727 120.400 -0.497 0.000 2.339 178 K HA 0.527 4.841 4.320 -0.010 0.000 0.264 178 K C -0.606 175.801 176.600 -0.322 0.000 0.986 178 K CA -0.486 55.602 56.287 -0.331 0.000 0.866 178 K CB 2.245 34.594 32.500 -0.250 0.000 1.103 178 K HN 0.423 nan 8.250 nan 0.000 0.441 179 S N 2.604 118.037 115.700 -0.445 0.000 2.472 179 S HA 0.593 5.057 4.470 -0.010 0.000 0.303 179 S C -0.496 173.740 174.600 -0.607 0.000 1.099 179 S CA -0.827 56.979 58.200 -0.657 0.000 1.077 179 S CB 1.171 63.672 63.200 -1.164 0.000 1.031 179 S HN 0.354 nan 8.310 nan 0.000 0.487 180 R N 1.292 121.588 120.500 -0.341 0.000 2.574 180 R HA 0.446 4.780 4.340 -0.010 0.000 0.288 180 R C -1.680 174.765 176.300 0.243 0.000 1.004 180 R CA -0.334 55.752 56.100 -0.023 0.000 0.895 180 R CB 1.327 31.598 30.300 -0.049 0.000 1.191 180 R HN 0.616 nan 8.270 nan 0.000 0.444 181 F N 2.057 122.176 119.950 0.281 0.000 2.361 181 F HA 0.550 5.071 4.527 -0.010 0.000 0.364 181 F C 0.227 176.150 175.800 0.205 0.000 1.117 181 F CA 0.227 58.398 58.000 0.285 0.000 1.071 181 F CB 1.340 40.549 39.000 0.349 0.000 1.188 181 F HN 0.457 nan 8.300 nan 0.000 0.464 182 T N 2.873 117.354 114.554 -0.122 0.000 2.590 182 T HA 0.556 4.900 4.350 -0.010 0.000 0.282 182 T C -1.646 172.974 174.700 -0.133 0.000 0.989 182 T CA -0.243 61.799 62.100 -0.096 0.000 1.091 182 T CB 1.227 70.037 68.868 -0.095 0.000 1.460 182 T HN 0.685 nan 8.240 nan 0.000 0.499 183 D N -1.151 119.180 120.400 -0.115 0.000 2.946 183 D HA 0.284 4.918 4.640 -0.010 0.000 0.337 183 D C 0.168 176.430 176.300 -0.065 0.000 1.332 183 D CA -0.290 53.664 54.000 -0.077 0.000 0.935 183 D CB -0.290 40.522 40.800 0.021 0.000 1.440 183 D HN 0.477 nan 8.370 nan 0.000 0.540 184 D N -0.625 119.750 120.400 -0.041 0.000 2.178 184 D HA -0.117 4.517 4.640 -0.010 0.000 0.202 184 D C 0.473 176.756 176.300 -0.029 0.000 0.974 184 D CA 0.893 54.874 54.000 -0.033 0.000 0.841 184 D CB -0.398 40.389 40.800 -0.021 0.000 0.953 184 D HN 0.318 nan 8.370 nan 0.000 0.478 185 D N 0.052 120.436 120.400 -0.027 0.000 2.328 185 D HA 0.028 4.663 4.640 -0.010 0.000 0.226 185 D C 0.281 176.552 176.300 -0.048 0.000 1.066 185 D CA 0.106 54.090 54.000 -0.028 0.000 0.861 185 D CB 0.082 40.874 40.800 -0.013 0.000 0.912 185 D HN -0.038 nan 8.370 nan 0.000 0.521 186 K N -1.004 119.356 120.400 -0.067 0.000 3.281 186 K HA -0.131 4.183 4.320 -0.010 0.000 0.295 186 K C -0.423 176.108 176.600 -0.115 0.000 1.233 186 K CA 0.476 56.717 56.287 -0.077 0.000 0.866 186 K CB -2.503 29.969 32.500 -0.047 0.000 1.265 186 K HN 0.099 nan 8.250 nan 0.000 0.482 187 T N 1.180 115.621 114.554 -0.189 0.000 2.888 187 T HA 0.018 4.362 4.350 -0.010 0.000 0.301 187 T C 0.171 174.646 174.700 -0.376 0.000 1.001 187 T CA -0.230 61.692 62.100 -0.296 0.000 1.147 187 T CB 0.658 69.272 68.868 -0.423 0.000 0.931 187 T HN 0.103 nan 8.240 nan 0.000 0.541 188 D N 1.722 122.000 120.400 -0.204 0.000 2.470 188 D HA 0.043 4.677 4.640 -0.010 0.000 0.226 188 D C 1.236 177.515 176.300 -0.035 0.000 1.196 188 D CA -0.224 53.730 54.000 -0.077 0.000 0.979 188 D CB 0.050 40.856 40.800 0.010 0.000 1.059 188 D HN 0.518 nan 8.370 nan 0.000 0.515 189 H N 2.080 121.239 119.070 0.148 0.000 2.353 189 H HA 0.045 4.595 4.556 -0.009 0.000 0.300 189 H C 0.405 175.864 175.328 0.220 0.000 1.090 189 H CA 0.732 56.893 56.048 0.189 0.000 1.327 189 H CB 0.383 30.298 29.762 0.255 0.000 1.383 189 H HN 0.283 nan 8.280 nan 0.000 0.508 190 L N -0.352 121.125 121.223 0.424 0.000 2.643 190 L HA 0.282 4.616 4.340 -0.010 0.000 0.257 190 L C -1.153 176.057 176.870 0.566 0.000 0.922 190 L CA -0.268 54.822 54.840 0.417 0.000 0.909 190 L CB 2.285 44.542 42.059 0.331 0.000 1.424 190 L HN -0.166 nan 8.230 nan 0.000 0.422 191 S N 2.926 118.909 115.700 0.471 0.000 2.503 191 S HA 0.882 5.346 4.470 -0.010 0.000 0.301 191 S C -1.568 173.381 174.600 0.581 0.000 1.087 191 S CA -0.372 58.074 58.200 0.411 0.000 1.042 191 S CB 1.211 64.540 63.200 0.215 0.000 1.043 191 S HN 0.645 nan 8.310 nan 0.000 0.489 192 W N 1.361 122.794 121.300 0.222 0.000 3.074 192 W HA 0.759 5.413 4.660 -0.009 0.000 0.332 192 W C -1.483 175.221 176.519 0.308 0.000 1.253 192 W CA -0.753 56.747 57.345 0.259 0.000 1.180 192 W CB 0.762 30.396 29.460 0.290 0.000 1.445 192 W HN 0.559 nan 8.180 nan 0.000 0.573 193 E N 2.317 122.802 120.200 0.476 0.000 2.248 193 E HA 0.504 4.848 4.350 -0.010 0.000 0.267 193 E C -1.044 175.854 176.600 0.498 0.000 0.877 193 E CA -0.746 55.823 56.400 0.282 0.000 0.759 193 E CB 1.735 31.509 29.700 0.124 0.000 1.182 193 E HN 0.602 nan 8.360 nan 0.000 0.418 194 W N 2.211 123.564 121.300 0.088 0.000 2.988 194 W HA 0.541 5.196 4.660 -0.009 0.000 0.355 194 W C -1.415 175.105 176.519 0.002 0.000 1.233 194 W CA -0.874 56.506 57.345 0.058 0.000 1.176 194 W CB 0.350 29.831 29.460 0.034 0.000 1.477 194 W HN 0.301 nan 8.180 nan 0.000 0.582 195 N N 0.914 119.661 118.700 0.078 0.000 2.229 195 N HA 0.655 5.389 4.740 -0.010 0.000 0.298 195 N C -1.281 174.256 175.510 0.045 0.000 1.114 195 N CA -0.647 52.377 53.050 -0.044 0.000 0.776 195 N CB 2.917 41.411 38.487 0.012 0.000 1.501 195 N HN 0.297 nan 8.380 nan 0.000 0.474 196 L N 0.785 122.025 121.223 0.029 0.000 2.342 196 L HA 0.560 4.894 4.340 -0.010 0.000 0.271 196 L C -0.098 176.865 176.870 0.154 0.000 1.008 196 L CA -0.551 54.367 54.840 0.130 0.000 0.818 196 L CB 2.082 44.171 42.059 0.051 0.000 1.296 196 L HN 0.374 nan 8.230 nan 0.000 0.427 197 T N 3.351 117.993 114.554 0.147 0.000 2.809 197 T HA 0.513 4.857 4.350 -0.010 0.000 0.284 197 T C -0.343 174.414 174.700 0.096 0.000 0.992 197 T CA -0.412 61.767 62.100 0.131 0.000 0.957 197 T CB 1.321 70.247 68.868 0.097 0.000 0.942 197 T HN 0.137 nan 8.240 nan 0.000 0.439 198 I N 4.011 124.654 120.570 0.123 0.000 2.331 198 I HA 0.463 4.627 4.170 -0.010 0.000 0.292 198 I C 0.354 176.475 176.117 0.006 0.000 0.998 198 I CA -0.750 60.574 61.300 0.041 0.000 1.267 198 I CB 0.903 38.956 38.000 0.088 0.000 1.386 198 I HN 0.372 nan 8.210 nan 0.000 0.476 199 K N 4.635 124.991 120.400 -0.074 0.000 2.340 199 K HA 0.333 4.647 4.320 -0.010 0.000 0.244 199 K C 0.697 177.225 176.600 -0.119 0.000 0.973 199 K CA -0.825 55.416 56.287 -0.076 0.000 0.828 199 K CB 2.443 34.899 32.500 -0.072 0.000 1.226 199 K HN 0.377 nan 8.250 nan 0.000 0.437 200 K N 0.487 120.841 120.400 -0.077 0.000 2.103 200 K HA -0.106 4.208 4.320 -0.010 0.000 0.207 200 K C -0.335 176.194 176.600 -0.119 0.000 1.048 200 K CA 1.678 57.919 56.287 -0.078 0.000 0.930 200 K CB 0.307 32.786 32.500 -0.036 0.000 0.716 200 K HN 0.440 nan 8.250 nan 0.000 0.444 201 D N -2.133 118.195 120.400 -0.120 0.000 2.661 201 D HA 0.115 4.749 4.640 -0.010 0.000 0.228 201 D C -0.743 175.490 176.300 -0.111 0.000 1.183 201 D CA -0.574 53.363 54.000 -0.105 0.000 0.844 201 D CB 0.683 41.487 40.800 0.008 0.000 1.555 201 D HN -0.002 nan 8.370 nan 0.000 0.453 202 W N 0.000 121.314 121.300 0.023 0.000 2.388 202 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 202 W CA 0.000 57.358 57.345 0.022 0.000 1.226 202 W CB 0.000 29.469 29.460 0.015 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535