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 2dup_1_A DATA FIRST_RESID 52 DATA SEQUENCE EHLKREHSLI KPYQGVGSSS MPLWDFQGST ILTSQYVRLT PDERSKEGSI DATA SEQUENCE WNHQPCFLKD WEMHVHFKVH GTGKKNLHGD GIALWYTRDR LVPGPVFGSK DATA SEQUENCE DNFHGLAIFL DTYPNDETTE RVFPYISVMV NNGSLSYDHS KDGRWTELAG DATA SEQUENCE cTADFRNRDH DTFLAVRYSR GRLTVMTDLE DKNEWKNcID ITGVRLPTGY DATA SEQUENCE YFGASAGTGD LSDNHDIISM KLFQLMVEHT XXXXXIDWTK IEPSVNFLKS 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.447 176.600 -0.256 0.000 1.382 52 E CA 0.000 56.317 56.400 -0.139 0.000 0.976 52 E CB 0.000 29.740 29.700 0.066 0.000 0.812 53 H N 0.424 119.612 119.070 0.197 0.000 2.505 53 H HA 0.197 4.753 4.556 0.000 0.000 0.286 53 H C 0.382 175.847 175.328 0.228 0.000 1.072 53 H CA -0.286 55.875 56.048 0.189 0.000 1.141 53 H CB 0.240 30.102 29.762 0.166 0.000 1.550 53 H HN 0.128 nan 8.280 nan 0.000 0.547 54 L N 2.552 123.927 121.223 0.253 0.000 2.559 54 L HA 0.014 4.354 4.340 0.000 0.000 0.274 54 L C 0.134 176.993 176.870 -0.019 0.000 1.205 54 L CA 0.219 55.039 54.840 -0.034 0.000 0.907 54 L CB 0.406 42.414 42.059 -0.085 0.000 1.153 54 L HN -0.147 nan 8.230 nan 0.000 0.490 55 K N 5.391 125.755 120.400 -0.060 0.000 2.299 55 K HA 0.156 4.476 4.320 0.000 0.000 0.268 55 K C 0.637 177.199 176.600 -0.063 0.000 1.075 55 K CA -0.518 55.764 56.287 -0.010 0.000 0.936 55 K CB 1.359 33.925 32.500 0.110 0.000 1.228 55 K HN 0.514 nan 8.250 nan 0.000 0.454 56 R N 2.867 123.331 120.500 -0.060 0.000 2.120 56 R HA -0.139 4.201 4.340 0.000 0.000 0.234 56 R C 1.688 177.954 176.300 -0.057 0.000 1.123 56 R CA 1.720 57.797 56.100 -0.039 0.000 0.975 56 R CB 0.068 30.357 30.300 -0.019 0.000 0.866 56 R HN 0.638 nan 8.270 nan 0.000 0.446 57 E N -0.788 119.313 120.200 -0.165 0.000 2.409 57 E HA -0.196 4.154 4.350 0.000 0.000 0.198 57 E C 0.134 176.491 176.600 -0.405 0.000 1.024 57 E CA 1.174 57.398 56.400 -0.293 0.000 0.861 57 E CB -0.189 29.287 29.700 -0.374 0.000 0.788 57 E HN 0.534 nan 8.360 nan 0.000 0.521 58 H N 0.179 119.208 119.070 -0.068 0.000 2.581 58 H HA 0.411 4.967 4.556 0.000 0.000 0.275 58 H C -0.235 175.129 175.328 0.061 0.000 1.126 58 H CA -0.246 55.738 56.048 -0.107 0.000 1.097 58 H CB 0.743 30.452 29.762 -0.089 0.000 1.626 58 H HN -0.020 nan 8.280 nan 0.000 0.565 59 S N 1.133 116.989 115.700 0.259 0.000 2.568 59 S HA 0.455 4.925 4.470 0.000 0.000 0.302 59 S C -0.414 174.535 174.600 0.583 0.000 1.082 59 S CA -0.716 57.682 58.200 0.330 0.000 1.009 59 S CB 2.564 65.808 63.200 0.073 0.000 1.069 59 S HN 0.185 nan 8.310 nan 0.000 0.500 60 L N 3.147 124.547 121.223 0.293 0.000 2.319 60 L HA 0.701 5.041 4.340 0.000 0.000 0.281 60 L C -1.595 175.392 176.870 0.194 0.000 1.005 60 L CA -0.136 54.748 54.840 0.075 0.000 0.828 60 L CB 0.235 41.890 42.059 -0.673 0.000 1.227 60 L HN 0.655 nan 8.230 nan 0.000 0.415 61 I N 4.325 125.069 120.570 0.289 0.000 2.656 61 I HA 0.369 4.539 4.170 0.000 0.000 0.292 61 I C -0.608 175.448 176.117 -0.101 0.000 1.144 61 I CA -0.976 60.408 61.300 0.140 0.000 1.038 61 I CB 2.204 40.257 38.000 0.089 0.000 1.244 61 I HN 0.477 nan 8.210 nan 0.000 0.420 62 K N 4.878 125.065 120.400 -0.355 0.000 2.350 62 K HA 0.385 4.705 4.320 0.000 0.000 0.279 62 K C -2.379 174.062 176.600 -0.266 0.000 1.027 62 K CA -1.427 54.489 56.287 -0.618 0.000 0.969 62 K CB -0.008 32.187 32.500 -0.508 0.000 0.954 62 K HN 0.253 nan 8.250 nan 0.000 0.474 63 P HA 0.068 nan 4.420 nan 0.000 0.276 63 P C -1.086 176.091 177.300 -0.204 0.000 1.235 63 P CA -0.251 62.677 63.100 -0.288 0.000 0.772 63 P CB 0.227 31.850 31.700 -0.127 0.000 0.871 64 Y N 0.723 121.039 120.300 0.027 0.000 2.569 64 Y HA 0.039 4.590 4.550 0.000 0.000 0.332 64 Y C 1.556 177.510 175.900 0.089 0.000 1.120 64 Y CA -0.311 57.832 58.100 0.072 0.000 1.416 64 Y CB 0.248 38.759 38.460 0.084 0.000 1.210 64 Y HN 0.405 nan 8.280 nan 0.000 0.528 65 Q N 2.652 122.603 119.800 0.251 0.000 2.286 65 Q HA 0.220 4.560 4.340 0.000 0.000 0.290 65 Q C 1.124 177.231 176.000 0.179 0.000 1.049 65 Q CA 0.990 56.894 55.803 0.168 0.000 0.923 65 Q CB 0.272 29.090 28.738 0.134 0.000 1.183 65 Q HN 1.051 nan 8.270 nan 0.000 0.383 66 G N 2.181 111.056 108.800 0.124 0.000 2.159 66 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 66 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 66 G C 0.365 175.335 174.900 0.117 0.000 0.977 66 G CA 0.268 45.437 45.100 0.116 0.000 0.652 66 G HN 0.532 nan 8.290 nan 0.000 0.531 67 V N -0.039 119.940 119.914 0.108 0.000 2.490 67 V HA 0.391 4.511 4.120 0.000 0.000 0.238 67 V C 2.395 178.500 176.094 0.019 0.000 1.056 67 V CA 2.130 64.460 62.300 0.050 0.000 1.075 67 V CB -0.051 31.790 31.823 0.029 0.000 0.746 67 V HN 0.736 nan 8.190 nan 0.000 0.479 68 G N 0.299 109.113 108.800 0.025 0.000 3.609 68 G HA2 0.451 4.411 3.960 0.000 0.000 0.280 68 G HA3 0.451 4.411 3.960 0.000 0.000 0.280 68 G C 0.178 175.086 174.900 0.013 0.000 1.155 68 G CA 0.825 45.929 45.100 0.007 0.000 0.876 68 G HN 0.620 nan 8.290 nan 0.000 0.535 69 S N -1.803 113.912 115.700 0.025 0.000 2.727 69 S HA 0.491 4.961 4.470 0.000 0.000 0.278 69 S C 0.980 175.600 174.600 0.033 0.000 1.186 69 S CA 0.488 58.703 58.200 0.026 0.000 0.836 69 S CB 1.016 64.232 63.200 0.028 0.000 1.186 69 S HN 0.421 nan 8.310 nan 0.000 0.499 70 S N 0.534 116.252 115.700 0.031 0.000 2.524 70 S HA 0.221 4.691 4.470 0.000 0.000 0.216 70 S C 0.953 175.578 174.600 0.042 0.000 0.987 70 S CA 0.389 58.610 58.200 0.034 0.000 0.909 70 S CB -0.899 62.317 63.200 0.026 0.000 0.781 70 S HN 1.226 nan 8.310 nan 0.000 0.521 71 S N 1.333 117.060 115.700 0.044 0.000 2.606 71 S HA 0.447 4.917 4.470 0.000 0.000 0.257 71 S C -0.084 174.554 174.600 0.063 0.000 1.327 71 S CA -0.764 57.464 58.200 0.048 0.000 0.984 71 S CB 0.024 63.249 63.200 0.043 0.000 0.941 71 S HN 0.445 nan 8.310 nan 0.000 0.576 72 M N 2.737 122.374 119.600 0.062 0.000 2.200 72 M HA 0.312 4.792 4.480 0.000 0.000 0.355 72 M C -2.296 174.042 176.300 0.064 0.000 1.283 72 M CA -1.998 53.349 55.300 0.077 0.000 1.124 72 M CB 0.933 33.578 32.600 0.074 0.000 1.625 72 M HN 0.472 nan 8.290 nan 0.000 0.463 73 P HA 0.105 nan 4.420 nan 0.000 0.276 73 P C -0.433 176.685 177.300 -0.303 0.000 1.244 73 P CA -0.077 63.051 63.100 0.046 0.000 0.801 73 P CB 0.762 32.585 31.700 0.204 0.000 1.006 74 L N -1.294 119.783 121.223 -0.244 0.000 2.590 74 L HA 0.250 4.590 4.340 0.000 0.000 0.227 74 L C 0.136 176.480 176.870 -0.878 0.000 1.099 74 L CA 0.319 54.841 54.840 -0.531 0.000 0.872 74 L CB -0.144 41.794 42.059 -0.202 0.000 1.088 74 L HN 0.354 nan 8.230 nan 0.000 0.479 75 W N -0.739 120.271 121.300 -0.484 0.000 2.936 75 W HA 0.386 5.046 4.660 0.000 0.000 0.338 75 W C -0.651 175.693 176.519 -0.292 0.000 1.121 75 W CA -0.784 56.361 57.345 -0.332 0.000 1.209 75 W CB 0.973 30.113 29.460 -0.533 0.000 1.420 75 W HN -0.266 nan 8.180 nan 0.000 0.516 76 D N 1.415 121.889 120.400 0.124 0.000 2.210 76 D HA 0.359 4.999 4.640 0.000 0.000 0.249 76 D C -0.969 175.201 176.300 -0.217 0.000 1.062 76 D CA -0.081 53.957 54.000 0.063 0.000 0.891 76 D CB 1.069 41.952 40.800 0.138 0.000 1.186 76 D HN -0.006 nan 8.370 nan 0.000 0.432 77 F N 1.278 121.340 119.950 0.187 0.000 2.444 77 F HA 0.288 4.815 4.527 0.000 0.000 0.342 77 F C 0.669 176.537 175.800 0.114 0.000 1.121 77 F CA -0.754 57.319 58.000 0.123 0.000 0.997 77 F CB 1.470 40.508 39.000 0.063 0.000 1.130 77 F HN -0.042 nan 8.300 nan 0.000 0.454 78 Q N 2.080 122.026 119.800 0.244 0.000 2.423 78 Q HA 0.638 4.979 4.340 0.000 0.000 0.278 78 Q C 0.261 176.352 176.000 0.151 0.000 1.097 78 Q CA 0.072 55.985 55.803 0.184 0.000 0.809 78 Q CB 2.410 31.266 28.738 0.197 0.000 1.391 78 Q HN 0.906 nan 8.270 nan 0.000 0.428 79 G N 1.903 110.771 108.800 0.114 0.000 2.539 79 G HA2 -0.336 3.624 3.960 0.000 0.000 0.256 79 G HA3 -0.336 3.624 3.960 0.000 0.000 0.256 79 G C 0.475 175.427 174.900 0.087 0.000 1.233 79 G CA 0.523 45.678 45.100 0.092 0.000 0.936 79 G HN 1.225 nan 8.290 nan 0.000 0.571 80 S N -0.570 115.178 115.700 0.080 0.000 2.595 80 S HA 0.211 4.681 4.470 0.000 0.000 0.235 80 S C 1.068 175.718 174.600 0.084 0.000 0.974 80 S CA 1.633 59.877 58.200 0.073 0.000 0.942 80 S CB -0.372 62.869 63.200 0.069 0.000 0.766 80 S HN 1.085 nan 8.310 nan 0.000 0.536 81 T N 3.812 118.429 114.554 0.104 0.000 2.902 81 T HA 0.434 4.784 4.350 0.000 0.000 0.301 81 T C 0.106 174.859 174.700 0.087 0.000 1.012 81 T CA -0.045 62.126 62.100 0.117 0.000 1.151 81 T CB -0.022 68.950 68.868 0.173 0.000 0.946 81 T HN 0.554 nan 8.240 nan 0.000 0.542 82 I N 0.894 121.503 120.570 0.064 0.000 2.689 82 I HA 0.631 4.801 4.170 0.000 0.000 0.299 82 I C -1.007 175.082 176.117 -0.046 0.000 1.059 82 I CA -1.328 59.975 61.300 0.005 0.000 1.055 82 I CB 1.315 39.328 38.000 0.020 0.000 1.243 82 I HN 0.223 nan 8.210 nan 0.000 0.425 83 L N 3.837 124.966 121.223 -0.157 0.000 2.343 83 L HA 0.640 4.980 4.340 0.000 0.000 0.275 83 L C 0.472 177.232 176.870 -0.184 0.000 1.056 83 L CA 0.167 54.873 54.840 -0.223 0.000 0.804 83 L CB 1.574 43.425 42.059 -0.348 0.000 1.203 83 L HN 1.065 nan 8.230 nan 0.000 0.440 84 T N -2.086 112.325 114.554 -0.239 0.000 2.773 84 T HA 0.325 4.675 4.350 0.000 0.000 0.278 84 T C 1.021 175.646 174.700 -0.126 0.000 1.011 84 T CA 0.125 62.062 62.100 -0.271 0.000 1.014 84 T CB 1.274 69.811 68.868 -0.553 0.000 1.293 84 T HN 0.505 nan 8.240 nan 0.000 0.554 85 S N -0.434 115.183 115.700 -0.137 0.000 2.461 85 S HA -0.054 4.416 4.470 0.000 0.000 0.228 85 S C 1.526 176.055 174.600 -0.117 0.000 1.005 85 S CA 0.303 58.447 58.200 -0.093 0.000 0.942 85 S CB -0.398 62.743 63.200 -0.098 0.000 0.776 85 S HN 0.584 nan 8.310 nan 0.000 0.514 86 Q N 0.111 119.820 119.800 -0.151 0.000 2.396 86 Q HA 0.320 4.660 4.340 0.000 0.000 0.220 86 Q C -0.292 175.772 176.000 0.106 0.000 0.900 86 Q CA 0.489 56.252 55.803 -0.068 0.000 0.925 86 Q CB 0.438 29.159 28.738 -0.030 0.000 1.065 86 Q HN 0.898 nan 8.270 nan 0.000 0.535 87 Y N -4.180 116.218 120.300 0.163 0.000 2.638 87 Y HA 0.634 5.184 4.550 0.000 0.000 0.335 87 Y C -0.756 175.169 175.900 0.042 0.000 1.155 87 Y CA -1.694 56.484 58.100 0.130 0.000 1.046 87 Y CB 0.739 39.211 38.460 0.021 0.000 1.303 87 Y HN -0.362 nan 8.280 nan 0.000 0.460 88 V N 2.684 122.685 119.914 0.145 0.000 2.333 88 V HA 0.446 4.566 4.120 0.000 0.000 0.274 88 V C -0.094 176.116 176.094 0.193 0.000 1.028 88 V CA -0.596 61.722 62.300 0.030 0.000 0.851 88 V CB 0.888 32.618 31.823 -0.155 0.000 1.000 88 V HN 0.741 nan 8.190 nan 0.000 0.456 89 R N 4.239 124.896 120.500 0.262 0.000 2.205 89 R HA 0.408 4.748 4.340 0.000 0.000 0.342 89 R C 0.750 177.126 176.300 0.127 0.000 1.058 89 R CA -0.326 55.892 56.100 0.197 0.000 0.904 89 R CB 0.505 30.950 30.300 0.241 0.000 1.089 89 R HN 0.762 nan 8.270 nan 0.000 0.471 90 L N 2.135 123.426 121.223 0.113 0.000 2.027 90 L HA -0.032 4.308 4.340 0.000 0.000 0.206 90 L C 1.040 177.984 176.870 0.123 0.000 1.074 90 L CA 1.273 56.177 54.840 0.108 0.000 0.745 90 L CB -0.302 41.811 42.059 0.091 0.000 0.898 90 L HN 0.670 nan 8.230 nan 0.000 0.433 91 T N -3.341 111.307 114.554 0.156 0.000 2.893 91 T HA 0.506 4.856 4.350 0.000 0.000 0.293 91 T C -2.783 171.965 174.700 0.080 0.000 1.027 91 T CA -2.069 60.118 62.100 0.145 0.000 0.988 91 T CB 2.519 71.526 68.868 0.232 0.000 1.043 91 T HN -0.216 nan 8.240 nan 0.000 0.461 92 P HA 0.231 nan 4.420 nan 0.000 0.275 92 P C -0.284 176.999 177.300 -0.028 0.000 1.266 92 P CA -0.262 62.837 63.100 -0.002 0.000 0.793 92 P CB 0.570 32.280 31.700 0.017 0.000 1.074 93 D N 0.297 120.653 120.400 -0.073 0.000 2.941 93 D HA 0.036 4.676 4.640 0.000 0.000 0.236 93 D C -0.363 175.921 176.300 -0.026 0.000 1.147 93 D CA 0.514 54.470 54.000 -0.073 0.000 0.975 93 D CB -0.730 40.013 40.800 -0.096 0.000 1.162 93 D HN 0.253 nan 8.370 nan 0.000 0.444 94 E N -0.209 119.990 120.200 -0.002 0.000 2.288 94 E HA 0.400 4.750 4.350 0.000 0.000 0.268 94 E C -0.039 176.570 176.600 0.014 0.000 0.885 94 E CA -0.892 55.511 56.400 0.005 0.000 0.767 94 E CB 1.891 31.597 29.700 0.010 0.000 1.220 94 E HN 0.086 nan 8.360 nan 0.000 0.427 95 R N 0.669 121.171 120.500 0.003 0.000 2.679 95 R HA 0.229 4.569 4.340 0.000 0.000 0.269 95 R C -0.191 176.112 176.300 0.004 0.000 1.076 95 R CA -0.119 55.980 56.100 -0.001 0.000 1.160 95 R CB 0.376 30.666 30.300 -0.018 0.000 1.054 95 R HN 0.569 nan 8.270 nan 0.000 0.507 96 S N 0.702 116.401 115.700 -0.002 0.000 3.628 96 S HA -0.119 4.351 4.470 0.000 0.000 0.373 96 S C -0.625 173.982 174.600 0.013 0.000 0.968 96 S CA 1.003 59.201 58.200 -0.003 0.000 1.215 96 S CB -0.925 62.268 63.200 -0.011 0.000 0.912 96 S HN 0.425 nan 8.310 nan 0.000 0.495 97 K N 1.257 121.674 120.400 0.028 0.000 2.259 97 K HA 0.718 5.038 4.320 0.000 0.000 0.249 97 K C -0.251 176.380 176.600 0.051 0.000 0.942 97 K CA -0.673 55.640 56.287 0.044 0.000 0.816 97 K CB 1.610 34.145 32.500 0.059 0.000 1.155 97 K HN 0.245 nan 8.250 nan 0.000 0.428 98 E N -0.091 120.143 120.200 0.057 0.000 2.281 98 E HA 0.519 4.869 4.350 0.000 0.000 0.266 98 E C -0.778 175.873 176.600 0.084 0.000 0.893 98 E CA -0.557 55.884 56.400 0.069 0.000 0.798 98 E CB 2.057 31.794 29.700 0.061 0.000 1.245 98 E HN 0.719 nan 8.360 nan 0.000 0.410 99 G N 0.818 109.676 108.800 0.095 0.000 2.563 99 G HA2 0.688 4.648 3.960 0.000 0.000 0.302 99 G HA3 0.688 4.648 3.960 0.000 0.000 0.302 99 G C -0.856 174.108 174.900 0.106 0.000 1.301 99 G CA -0.713 44.450 45.100 0.105 0.000 0.965 99 G HN 0.500 nan 8.290 nan 0.000 0.480 100 S N -0.511 115.256 115.700 0.112 0.000 2.607 100 S HA 0.792 5.262 4.470 0.000 0.000 0.273 100 S C -0.714 173.883 174.600 -0.005 0.000 1.148 100 S CA -0.884 57.345 58.200 0.049 0.000 0.833 100 S CB 1.623 64.918 63.200 0.157 0.000 1.130 100 S HN 1.375 nan 8.310 nan 0.000 0.470 101 I N -2.110 118.330 120.570 -0.218 0.000 2.545 101 I HA 0.794 4.964 4.170 0.000 0.000 0.292 101 I C -2.083 173.868 176.117 -0.278 0.000 1.040 101 I CA -0.944 60.234 61.300 -0.203 0.000 1.068 101 I CB 1.577 39.392 38.000 -0.308 0.000 1.251 101 I HN 0.768 nan 8.210 nan 0.000 0.424 102 W N 4.248 125.660 121.300 0.186 0.000 2.715 102 W HA 0.408 5.068 4.660 0.000 0.000 0.331 102 W C 0.033 176.643 176.519 0.152 0.000 1.031 102 W CA -0.384 57.073 57.345 0.187 0.000 1.237 102 W CB 1.521 30.954 29.460 -0.045 0.000 1.378 102 W HN 0.558 nan 8.180 nan 0.000 0.454 103 N N 2.733 121.525 118.700 0.153 0.000 2.412 103 N HA -0.084 4.656 4.740 0.000 0.000 0.254 103 N C 1.179 176.690 175.510 0.001 0.000 1.232 103 N CA 0.356 53.084 53.050 -0.536 0.000 0.880 103 N CB 0.654 38.769 38.487 -0.619 0.000 1.076 103 N HN 0.717 nan 8.380 nan 0.000 0.458 104 H N 1.354 120.286 119.070 -0.229 0.000 2.321 104 H HA -0.118 4.438 4.556 0.000 0.000 0.300 104 H C 0.288 175.679 175.328 0.106 0.000 1.087 104 H CA 0.975 56.989 56.048 -0.057 0.000 1.319 104 H CB 0.392 30.108 29.762 -0.076 0.000 1.379 104 H HN 0.660 nan 8.280 nan 0.000 0.501 105 Q N 1.666 121.609 119.800 0.239 0.000 2.256 105 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 105 Q C -2.839 173.292 176.000 0.219 0.000 0.936 105 Q CA -2.560 53.398 55.803 0.259 0.000 0.903 105 Q CB 1.352 30.204 28.738 0.189 0.000 1.263 105 Q HN 0.004 nan 8.270 nan 0.000 0.440 106 P HA -0.052 nan 4.420 nan 0.000 0.266 106 P C -0.700 176.369 177.300 -0.385 0.000 1.195 106 P CA -0.337 62.410 63.100 -0.589 0.000 0.768 106 P CB 0.492 31.747 31.700 -0.742 0.000 0.838 107 C N 4.726 123.694 119.300 -0.554 0.000 2.325 107 C HA 0.400 4.860 4.460 0.000 0.000 0.347 107 C C 0.527 175.263 174.990 -0.423 0.000 1.263 107 C CA -0.260 58.497 59.018 -0.435 0.000 1.806 107 C CB -1.971 25.506 27.740 -0.438 0.000 2.405 107 C HN 0.527 nan 8.230 nan 0.000 0.537 108 F N 5.096 125.083 119.950 0.062 0.000 2.647 108 F HA 0.345 4.872 4.527 0.000 0.000 0.300 108 F C 0.752 176.597 175.800 0.075 0.000 1.106 108 F CA -0.321 57.721 58.000 0.069 0.000 1.313 108 F CB -0.120 38.906 39.000 0.042 0.000 1.007 108 F HN 0.386 nan 8.300 nan 0.000 0.536 109 L N 1.024 122.393 121.223 0.244 0.000 2.367 109 L HA 0.162 4.502 4.340 0.000 0.000 0.275 109 L C 1.284 178.313 176.870 0.265 0.000 1.129 109 L CA -0.070 54.920 54.840 0.250 0.000 0.839 109 L CB 1.134 43.395 42.059 0.336 0.000 1.133 109 L HN 0.184 nan 8.230 nan 0.000 0.453 110 K N 1.103 121.523 120.400 0.034 0.000 2.243 110 K HA 0.020 4.340 4.320 0.000 0.000 0.201 110 K C -0.539 176.044 176.600 -0.029 0.000 1.051 110 K CA 0.803 57.017 56.287 -0.122 0.000 0.970 110 K CB 0.191 32.259 32.500 -0.719 0.000 0.755 110 K HN 0.643 nan 8.250 nan 0.000 0.465 111 D N -0.081 120.333 120.400 0.023 0.000 2.788 111 D HA 0.262 4.902 4.640 0.000 0.000 0.247 111 D C -1.068 175.275 176.300 0.072 0.000 1.236 111 D CA -0.691 53.249 54.000 -0.100 0.000 0.898 111 D CB 1.113 41.879 40.800 -0.056 0.000 1.401 111 D HN 0.137 nan 8.370 nan 0.000 0.549 112 W N 0.958 122.288 121.300 0.050 0.000 3.146 112 W HA 0.628 5.288 4.660 0.000 0.000 0.319 112 W C -1.708 174.859 176.519 0.080 0.000 1.258 112 W CA -0.932 56.462 57.345 0.082 0.000 1.189 112 W CB 1.369 30.898 29.460 0.116 0.000 1.412 112 W HN 0.300 nan 8.180 nan 0.000 0.567 113 E N 2.133 122.645 120.200 0.521 0.000 2.260 113 E HA 0.434 4.784 4.350 0.000 0.000 0.266 113 E C -1.673 175.161 176.600 0.390 0.000 0.887 113 E CA -0.832 55.814 56.400 0.410 0.000 0.777 113 E CB 2.170 32.001 29.700 0.219 0.000 1.205 113 E HN 0.420 nan 8.360 nan 0.000 0.414 114 M N 4.451 124.268 119.600 0.361 0.000 2.129 114 M HA 0.308 4.788 4.480 0.000 0.000 0.348 114 M C -1.684 174.828 176.300 0.354 0.000 1.116 114 M CA -0.192 55.207 55.300 0.164 0.000 1.022 114 M CB 0.860 33.436 32.600 -0.040 0.000 1.599 114 M HN 0.501 nan 8.290 nan 0.000 0.449 115 H N 3.734 122.933 119.070 0.215 0.000 2.488 115 H HA 0.609 5.165 4.556 0.000 0.000 0.322 115 H C -1.116 174.394 175.328 0.302 0.000 1.078 115 H CA -1.081 55.150 56.048 0.306 0.000 1.260 115 H CB 1.285 31.343 29.762 0.494 0.000 1.425 115 H HN 0.440 nan 8.280 nan 0.000 0.471 116 V N 4.151 124.330 119.914 0.442 0.000 2.407 116 V HA 0.041 4.161 4.120 0.000 0.000 0.291 116 V C -0.208 176.200 176.094 0.523 0.000 1.018 116 V CA -0.611 61.913 62.300 0.373 0.000 0.842 116 V CB 1.267 33.209 31.823 0.198 0.000 0.996 116 V HN 0.808 nan 8.190 nan 0.000 0.426 117 H N 6.264 125.501 119.070 0.279 0.000 2.652 117 H HA 0.597 5.153 4.556 0.000 0.000 0.298 117 H C -0.957 174.361 175.328 -0.017 0.000 1.076 117 H CA -0.637 55.387 56.048 -0.040 0.000 1.360 117 H CB 0.710 30.463 29.762 -0.014 0.000 1.421 117 H HN 0.628 nan 8.280 nan 0.000 0.464 118 F N 2.666 122.586 119.950 -0.051 0.000 2.650 118 F HA 0.618 5.145 4.527 0.000 0.000 0.320 118 F C -1.732 174.000 175.800 -0.113 0.000 1.091 118 F CA -1.365 56.566 58.000 -0.114 0.000 0.962 118 F CB 1.698 40.641 39.000 -0.096 0.000 1.363 118 F HN 0.306 nan 8.300 nan 0.000 0.482 119 K N 1.658 122.068 120.400 0.017 0.000 2.565 119 K HA 0.654 4.974 4.320 0.000 0.000 0.251 119 K C -2.425 174.341 176.600 0.276 0.000 0.956 119 K CA -0.686 55.588 56.287 -0.021 0.000 0.809 119 K CB 2.576 34.963 32.500 -0.190 0.000 1.267 119 K HN 0.709 nan 8.250 nan 0.000 0.438 120 V N 4.709 124.822 119.914 0.332 0.000 2.444 120 V HA 0.509 4.629 4.120 0.000 0.000 0.294 120 V C -1.116 175.101 176.094 0.205 0.000 1.022 120 V CA -0.668 61.798 62.300 0.277 0.000 0.850 120 V CB 1.186 33.297 31.823 0.480 0.000 0.992 120 V HN 0.987 nan 8.190 nan 0.000 0.426 121 H N 1.963 120.966 119.070 -0.112 0.000 3.079 121 H HA 0.905 5.461 4.556 0.000 0.000 0.356 121 H C -0.381 174.869 175.328 -0.130 0.000 1.221 121 H CA -0.393 55.583 56.048 -0.120 0.000 1.185 121 H CB 2.098 31.785 29.762 -0.124 0.000 1.882 121 H HN 0.926 nan 8.280 nan 0.000 0.543 122 G N -0.469 108.286 108.800 -0.074 0.000 2.495 122 G HA2 0.396 4.356 3.960 0.000 0.000 0.294 122 G HA3 0.396 4.356 3.960 0.000 0.000 0.294 122 G C -0.213 174.670 174.900 -0.029 0.000 1.397 122 G CA -0.436 44.607 45.100 -0.095 0.000 0.790 122 G HN 1.008 nan 8.290 nan 0.000 0.486 123 T N -2.005 112.538 114.554 -0.018 0.000 3.085 123 T HA 0.427 4.777 4.350 0.000 0.000 0.264 123 T C 1.171 175.881 174.700 0.017 0.000 1.019 123 T CA 0.663 62.765 62.100 0.002 0.000 0.910 123 T CB 0.624 69.492 68.868 0.001 0.000 1.059 123 T HN 1.173 nan 8.240 nan 0.000 0.542 124 G N 1.995 110.814 108.800 0.030 0.000 2.313 124 G HA2 0.312 4.272 3.960 0.000 0.000 0.250 124 G HA3 0.312 4.272 3.960 0.000 0.000 0.250 124 G C 0.017 174.968 174.900 0.084 0.000 1.281 124 G CA -0.464 44.668 45.100 0.053 0.000 0.917 124 G HN 0.363 nan 8.290 nan 0.000 0.501 125 K N 2.009 122.444 120.400 0.058 0.000 2.136 125 K HA 0.173 4.493 4.320 0.000 0.000 0.237 125 K C 1.017 177.670 176.600 0.088 0.000 1.048 125 K CA -0.236 56.088 56.287 0.061 0.000 0.880 125 K CB 0.507 33.028 32.500 0.035 0.000 1.105 125 K HN 0.700 nan 8.250 nan 0.000 0.507 126 K N 0.193 120.639 120.400 0.077 0.000 2.076 126 K HA -0.388 3.933 4.320 0.000 0.000 0.110 126 K C 0.789 177.463 176.600 0.123 0.000 1.313 126 K CA 2.011 58.345 56.287 0.079 0.000 0.536 126 K CB -0.825 31.703 32.500 0.046 0.000 0.519 126 K HN 0.722 nan 8.250 nan 0.000 0.982 127 N N 0.678 119.414 118.700 0.060 0.000 2.313 127 N HA 0.117 4.857 4.740 0.000 0.000 0.207 127 N C -0.293 175.097 175.510 -0.200 0.000 1.141 127 N CA -0.173 52.861 53.050 -0.027 0.000 0.830 127 N CB 0.085 38.583 38.487 0.019 0.000 1.008 127 N HN 0.184 nan 8.380 nan 0.000 0.481 128 L N 2.721 123.890 121.223 -0.090 0.000 2.648 128 L HA 0.200 4.540 4.340 0.000 0.000 0.238 128 L C -0.221 176.592 176.870 -0.095 0.000 1.316 128 L CA -0.218 54.545 54.840 -0.129 0.000 1.241 128 L CB -0.804 41.226 42.059 -0.048 0.000 1.499 128 L HN 0.342 nan 8.230 nan 0.000 0.411 129 H N -1.159 117.899 119.070 -0.019 0.000 2.977 129 H HA 0.888 5.444 4.556 0.000 0.000 0.350 129 H C -0.463 174.879 175.328 0.024 0.000 1.238 129 H CA -0.725 55.323 56.048 0.001 0.000 1.124 129 H CB 2.443 32.235 29.762 0.049 0.000 1.866 129 H HN 0.158 nan 8.280 nan 0.000 0.550 130 G N -0.055 108.897 108.800 0.254 0.000 2.316 130 G HA2 0.118 4.078 3.960 0.000 0.000 0.296 130 G HA3 0.118 4.078 3.960 0.000 0.000 0.296 130 G C -1.073 174.041 174.900 0.356 0.000 1.399 130 G CA -0.343 44.931 45.100 0.289 0.000 0.833 130 G HN 0.497 nan 8.290 nan 0.000 0.565 131 D N -0.667 119.933 120.400 0.333 0.000 2.431 131 D HA 0.434 5.074 4.640 0.000 0.000 0.235 131 D C 1.363 177.971 176.300 0.513 0.000 0.980 131 D CA 1.710 55.907 54.000 0.328 0.000 0.912 131 D CB 1.190 42.072 40.800 0.138 0.000 1.056 131 D HN 1.309 nan 8.370 nan 0.000 0.494 132 G N -0.084 108.908 108.800 0.320 0.000 2.350 132 G HA2 0.205 4.165 3.960 0.000 0.000 0.282 132 G HA3 0.205 4.165 3.960 0.000 0.000 0.282 132 G C -1.705 173.103 174.900 -0.153 0.000 1.314 132 G CA -0.888 44.343 45.100 0.218 0.000 0.915 132 G HN 0.015 nan 8.290 nan 0.000 0.499 133 I N 0.829 121.244 120.570 -0.258 0.000 2.562 133 I HA 0.675 4.845 4.170 0.000 0.000 0.301 133 I C 0.461 176.282 176.117 -0.493 0.000 1.003 133 I CA -0.936 60.173 61.300 -0.319 0.000 1.127 133 I CB 2.016 39.815 38.000 -0.335 0.000 1.304 133 I HN 0.903 nan 8.210 nan 0.000 0.446 134 A N 6.870 129.483 122.820 -0.346 0.000 2.355 134 A HA 0.826 5.146 4.320 0.000 0.000 0.317 134 A C -0.943 176.239 177.584 -0.670 0.000 1.094 134 A CA -0.531 51.168 52.037 -0.564 0.000 0.764 134 A CB 1.085 19.774 19.000 -0.518 0.000 1.230 134 A HN 0.642 nan 8.150 nan 0.000 0.448 135 L N 0.938 121.707 121.223 -0.757 0.000 2.322 135 L HA 0.626 4.966 4.340 0.000 0.000 0.279 135 L C -1.052 175.425 176.870 -0.654 0.000 1.036 135 L CA -0.397 54.119 54.840 -0.540 0.000 0.807 135 L CB 1.382 43.261 42.059 -0.301 0.000 1.226 135 L HN 0.820 nan 8.230 nan 0.000 0.433 136 W N 1.605 122.868 121.300 -0.062 0.000 2.915 136 W HA 0.413 5.073 4.660 0.000 0.000 0.337 136 W C -1.066 175.555 176.519 0.170 0.000 1.102 136 W CA -0.540 56.813 57.345 0.014 0.000 1.224 136 W CB 1.552 31.042 29.460 0.049 0.000 1.416 136 W HN 0.213 nan 8.180 nan 0.000 0.503 137 Y N 3.616 124.073 120.300 0.262 0.000 2.594 137 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 137 Y C -0.397 175.652 175.900 0.248 0.000 1.019 137 Y CA -0.744 57.390 58.100 0.056 0.000 1.306 137 Y CB 0.645 39.055 38.460 -0.083 0.000 1.094 137 Y HN 0.367 nan 8.280 nan 0.000 0.534 138 T N 1.427 115.932 114.554 -0.081 0.000 2.906 138 T HA 0.375 4.725 4.350 0.000 0.000 0.295 138 T C 0.798 174.963 174.700 -0.891 0.000 1.061 138 T CA -1.044 60.891 62.100 -0.276 0.000 1.000 138 T CB 2.277 71.165 68.868 0.034 0.000 1.103 138 T HN 0.647 nan 8.240 nan 0.000 0.486 139 R N 0.391 120.034 120.500 -1.428 0.000 2.094 139 R HA -0.084 4.256 4.340 0.000 0.000 0.239 139 R C -0.243 175.806 176.300 -0.418 0.000 1.137 139 R CA 1.689 57.116 56.100 -1.123 0.000 0.943 139 R CB -0.234 29.636 30.300 -0.718 0.000 0.850 139 R HN 0.715 nan 8.270 nan 0.000 0.433 140 D N -0.108 120.064 120.400 -0.380 0.000 2.229 140 D HA 0.187 4.827 4.640 0.000 0.000 0.249 140 D C -0.283 175.557 176.300 -0.766 0.000 1.027 140 D CA -0.277 53.471 54.000 -0.420 0.000 0.923 140 D CB 1.408 42.003 40.800 -0.341 0.000 1.174 140 D HN 0.292 nan 8.370 nan 0.000 0.443 141 R N 0.103 119.994 120.500 -1.015 0.000 2.888 141 R HA 0.649 4.989 4.340 0.000 0.000 0.266 141 R C 0.145 175.619 176.300 -1.378 0.000 1.020 141 R CA -0.922 54.107 56.100 -1.784 0.000 0.963 141 R CB 1.410 30.814 30.300 -1.493 0.000 1.197 141 R HN 0.403 nan 8.270 nan 0.000 0.481 142 L N -1.378 118.800 121.223 -1.742 0.000 5.051 142 L HA -0.213 4.127 4.340 0.000 0.000 0.432 142 L C -0.373 176.296 176.870 -0.334 0.000 1.055 142 L CA 0.494 54.940 54.840 -0.656 0.000 1.095 142 L CB -1.283 40.539 42.059 -0.394 0.000 1.957 142 L HN 0.481 nan 8.230 nan 0.000 0.727 143 V N 1.694 121.369 119.914 -0.397 0.000 2.389 143 V HA 0.290 4.410 4.120 0.000 0.000 0.264 143 V C -1.226 174.808 176.094 -0.100 0.000 1.049 143 V CA -0.988 61.186 62.300 -0.210 0.000 0.932 143 V CB 0.625 32.320 31.823 -0.214 0.000 1.011 143 V HN -0.016 nan 8.190 nan 0.000 0.475 144 P HA 0.604 nan 4.420 nan 0.000 0.276 144 P C 0.080 177.389 177.300 0.014 0.000 1.261 144 P CA 0.166 63.279 63.100 0.023 0.000 0.800 144 P CB 1.890 33.609 31.700 0.033 0.000 1.066 145 G N -0.305 108.519 108.800 0.040 0.000 2.325 145 G HA2 0.297 4.257 3.960 0.000 0.000 0.295 145 G HA3 0.297 4.257 3.960 0.000 0.000 0.295 145 G C -2.797 172.142 174.900 0.064 0.000 1.274 145 G CA -0.574 44.554 45.100 0.047 0.000 0.857 145 G HN 0.253 nan 8.290 nan 0.000 0.499 146 P HA 0.213 nan 4.420 nan 0.000 0.255 146 P C 0.222 177.607 177.300 0.142 0.000 1.248 146 P CA 0.231 63.377 63.100 0.077 0.000 0.807 146 P CB 0.553 32.303 31.700 0.084 0.000 1.150 147 V N 2.040 122.044 119.914 0.150 0.000 2.284 147 V HA 0.211 4.331 4.120 0.000 0.000 0.260 147 V C 0.135 176.330 176.094 0.169 0.000 1.084 147 V CA -0.549 61.776 62.300 0.040 0.000 0.894 147 V CB -1.746 30.218 31.823 0.234 0.000 1.119 147 V HN 0.022 nan 8.190 nan 0.000 0.484 148 F N 3.475 123.433 119.950 0.014 0.000 2.970 148 F HA -0.216 4.311 4.527 0.000 0.000 0.251 148 F C 1.626 177.488 175.800 0.102 0.000 0.993 148 F CA 1.124 59.128 58.000 0.006 0.000 0.869 148 F CB -1.671 37.278 39.000 -0.086 0.000 0.762 148 F HN 0.795 nan 8.300 nan 0.000 0.817 149 G N -1.292 107.610 108.800 0.169 0.000 2.195 149 G HA2 -0.166 3.794 3.960 0.000 0.000 0.246 149 G HA3 -0.166 3.794 3.960 0.000 0.000 0.246 149 G C 0.241 175.239 174.900 0.163 0.000 0.984 149 G CA 0.279 45.469 45.100 0.151 0.000 0.633 149 G HN 1.001 nan 8.290 nan 0.000 0.525 150 S N -0.311 115.509 115.700 0.200 0.000 2.709 150 S HA 0.672 5.143 4.470 0.000 0.000 0.302 150 S C 0.311 174.914 174.600 0.005 0.000 1.127 150 S CA 0.170 58.406 58.200 0.061 0.000 0.905 150 S CB 0.979 64.107 63.200 -0.120 0.000 1.151 150 S HN 0.881 nan 8.310 nan 0.000 0.510 151 K N 1.496 121.838 120.400 -0.097 0.000 2.382 151 K HA 0.195 4.515 4.320 0.000 0.000 0.275 151 K C -0.359 176.321 176.600 0.133 0.000 1.009 151 K CA -0.335 55.949 56.287 -0.004 0.000 0.970 151 K CB 0.258 32.730 32.500 -0.047 0.000 0.934 151 K HN 0.441 nan 8.250 nan 0.000 0.479 152 D N 1.523 122.048 120.400 0.208 0.000 2.398 152 D HA 0.049 4.689 4.640 0.000 0.000 0.247 152 D C -0.383 176.065 176.300 0.246 0.000 1.227 152 D CA -0.018 54.175 54.000 0.322 0.000 0.980 152 D CB 0.172 41.122 40.800 0.249 0.000 1.106 152 D HN 0.759 nan 8.370 nan 0.000 0.493 153 N N -0.337 118.453 118.700 0.151 0.000 2.727 153 N HA -0.248 4.492 4.740 0.000 0.000 0.249 153 N C -0.560 174.887 175.510 -0.106 0.000 1.048 153 N CA 0.694 53.709 53.050 -0.058 0.000 0.714 153 N CB -1.621 36.857 38.487 -0.014 0.000 0.959 153 N HN 0.286 nan 8.380 nan 0.000 0.544 154 F N -1.335 118.628 119.950 0.022 0.000 2.375 154 F HA 0.503 5.030 4.527 0.000 0.000 0.313 154 F C 0.945 176.695 175.800 -0.084 0.000 1.176 154 F CA -0.714 57.295 58.000 0.014 0.000 1.142 154 F CB 0.688 39.727 39.000 0.064 0.000 1.275 154 F HN 0.044 nan 8.300 nan 0.000 0.544 155 H N 0.687 119.872 119.070 0.191 0.000 2.551 155 H HA 0.556 5.112 4.556 0.000 0.000 0.321 155 H C 0.461 175.963 175.328 0.289 0.000 1.028 155 H CA -0.045 56.084 56.048 0.135 0.000 1.215 155 H CB 0.845 30.619 29.762 0.020 0.000 1.414 155 H HN 1.069 nan 8.280 nan 0.000 0.480 156 G N 2.035 111.152 108.800 0.529 0.000 2.250 156 G HA2 -0.105 3.855 3.960 0.000 0.000 0.196 156 G HA3 -0.105 3.855 3.960 0.000 0.000 0.196 156 G C -1.878 173.369 174.900 0.578 0.000 1.308 156 G CA -0.741 44.730 45.100 0.617 0.000 1.207 156 G HN 0.493 nan 8.290 nan 0.000 0.505 157 L N 0.954 122.486 121.223 0.515 0.000 2.346 157 L HA 0.943 5.283 4.340 0.000 0.000 0.276 157 L C 0.256 177.216 176.870 0.150 0.000 1.006 157 L CA 0.095 55.132 54.840 0.327 0.000 0.817 157 L CB 1.447 43.651 42.059 0.241 0.000 1.272 157 L HN 1.930 nan 8.230 nan 0.000 0.421 158 A N 5.200 127.930 122.820 -0.149 0.000 2.386 158 A HA 0.842 5.163 4.320 0.000 0.000 0.311 158 A C -1.254 175.800 177.584 -0.882 0.000 1.068 158 A CA -0.437 51.117 52.037 -0.805 0.000 0.743 158 A CB 0.995 19.160 19.000 -1.391 0.000 1.258 158 A HN 0.585 nan 8.150 nan 0.000 0.429 159 I N 2.186 122.231 120.570 -0.875 0.000 2.382 159 I HA 0.453 4.623 4.170 0.000 0.000 0.286 159 I C -1.224 174.442 176.117 -0.752 0.000 1.002 159 I CA 0.037 60.926 61.300 -0.685 0.000 1.135 159 I CB 1.063 38.828 38.000 -0.392 0.000 1.288 159 I HN 0.417 nan 8.210 nan 0.000 0.448 160 F N 6.514 126.180 119.950 -0.473 0.000 2.436 160 F HA 0.549 5.076 4.527 0.000 0.000 0.340 160 F C -0.237 175.239 175.800 -0.540 0.000 1.113 160 F CA -1.088 56.504 58.000 -0.680 0.000 1.022 160 F CB 1.189 39.824 39.000 -0.608 0.000 1.128 160 F HN 0.125 nan 8.300 nan 0.000 0.466 161 L N 3.568 124.518 121.223 -0.457 0.000 2.335 161 L HA 0.312 4.652 4.340 0.000 0.000 0.268 161 L C -0.475 176.400 176.870 0.007 0.000 1.037 161 L CA -0.223 54.435 54.840 -0.304 0.000 0.895 161 L CB 0.452 42.027 42.059 -0.808 0.000 1.266 161 L HN 0.401 nan 8.230 nan 0.000 0.439 162 D N 0.582 121.127 120.400 0.243 0.000 2.317 162 D HA 0.225 4.865 4.640 0.000 0.000 0.234 162 D C 1.124 177.821 176.300 0.661 0.000 1.112 162 D CA -0.074 54.216 54.000 0.484 0.000 0.840 162 D CB 1.507 42.663 40.800 0.593 0.000 1.078 162 D HN 0.540 nan 8.370 nan 0.000 0.486 163 T N 0.962 115.914 114.554 0.662 0.000 3.022 163 T HA 0.089 4.439 4.350 0.000 0.000 0.250 163 T C 0.321 175.383 174.700 0.604 0.000 1.060 163 T CA -0.029 62.434 62.100 0.605 0.000 1.013 163 T CB -0.148 69.057 68.868 0.561 0.000 0.982 163 T HN 0.317 nan 8.240 nan 0.000 0.508 164 Y N 2.761 123.251 120.300 0.316 0.000 2.338 164 Y HA 0.531 5.081 4.550 0.000 0.000 0.333 164 Y C -3.053 172.645 175.900 -0.336 0.000 0.968 164 Y CA -3.215 54.865 58.100 -0.034 0.000 1.123 164 Y CB 2.147 40.586 38.460 -0.035 0.000 1.165 164 Y HN -0.062 nan 8.280 nan 0.000 0.452 165 P HA 0.245 nan 4.420 nan 0.000 0.277 165 P C -0.515 176.189 177.300 -0.992 0.000 1.354 165 P CA 0.273 62.479 63.100 -1.490 0.000 0.891 165 P CB 0.554 31.396 31.700 -1.429 0.000 1.058 166 N N 1.070 119.475 118.700 -0.492 0.000 2.270 166 N HA -0.115 4.625 4.740 0.000 0.000 0.181 166 N C 0.656 176.040 175.510 -0.210 0.000 1.016 166 N CA 0.741 53.664 53.050 -0.211 0.000 0.870 166 N CB -0.212 38.277 38.487 0.003 0.000 0.979 166 N HN 0.403 nan 8.380 nan 0.000 0.431 167 D N 1.095 121.350 120.400 -0.242 0.000 2.342 167 D HA -0.020 4.620 4.640 0.000 0.000 0.260 167 D C 0.493 176.686 176.300 -0.178 0.000 1.278 167 D CA 0.267 54.157 54.000 -0.183 0.000 0.910 167 D CB 0.463 41.153 40.800 -0.183 0.000 1.079 167 D HN 0.168 nan 8.370 nan 0.000 0.496 168 E N 1.249 121.375 120.200 -0.124 0.000 2.219 168 E HA -0.167 4.183 4.350 0.000 0.000 0.198 168 E C 1.106 177.659 176.600 -0.079 0.000 0.998 168 E CA 1.285 57.627 56.400 -0.098 0.000 0.818 168 E CB 0.304 29.970 29.700 -0.057 0.000 0.741 168 E HN 0.558 nan 8.360 nan 0.000 0.477 169 T N -2.586 111.926 114.554 -0.070 0.000 3.174 169 T HA 0.107 4.457 4.350 0.000 0.000 0.269 169 T C 0.499 175.166 174.700 -0.056 0.000 1.017 169 T CA -0.316 61.756 62.100 -0.047 0.000 0.899 169 T CB 0.519 69.375 68.868 -0.021 0.000 1.077 169 T HN -0.133 nan 8.240 nan 0.000 0.552 170 T N 1.848 116.354 114.554 -0.080 0.000 2.937 170 T HA 0.045 4.396 4.350 0.000 0.000 0.316 170 T C 1.016 175.699 174.700 -0.029 0.000 1.079 170 T CA 0.220 62.282 62.100 -0.063 0.000 1.131 170 T CB 0.571 69.410 68.868 -0.048 0.000 1.000 170 T HN 0.497 nan 8.240 nan 0.000 0.549 171 E N 2.547 122.732 120.200 -0.025 0.000 2.413 171 E HA 0.113 4.463 4.350 0.000 0.000 0.203 171 E C 0.696 177.301 176.600 0.009 0.000 0.957 171 E CA -0.145 56.250 56.400 -0.008 0.000 0.950 171 E CB 0.425 30.117 29.700 -0.014 0.000 0.957 171 E HN 0.553 nan 8.360 nan 0.000 0.497 172 R N 1.505 122.000 120.500 -0.009 0.000 2.694 172 R HA 0.225 4.565 4.340 0.000 0.000 0.268 172 R C -0.249 176.134 176.300 0.138 0.000 1.061 172 R CA -0.084 55.998 56.100 -0.031 0.000 1.133 172 R CB 0.886 30.958 30.300 -0.380 0.000 1.020 172 R HN -0.118 nan 8.270 nan 0.000 0.475 173 V N 3.430 123.424 119.914 0.133 0.000 2.427 173 V HA 0.322 4.442 4.120 0.000 0.000 0.286 173 V C -0.406 175.806 176.094 0.197 0.000 1.034 173 V CA -0.378 62.043 62.300 0.201 0.000 0.893 173 V CB 0.896 32.798 31.823 0.130 0.000 0.982 173 V HN 0.440 nan 8.190 nan 0.000 0.452 174 F N 4.258 124.263 119.950 0.091 0.000 2.483 174 F HA 0.650 5.177 4.527 0.000 0.000 0.329 174 F C -1.792 174.037 175.800 0.049 0.000 1.064 174 F CA -2.418 55.651 58.000 0.115 0.000 0.986 174 F CB 1.040 40.091 39.000 0.084 0.000 1.218 174 F HN 0.329 nan 8.300 nan 0.000 0.484 175 P HA 0.068 nan 4.420 nan 0.000 0.269 175 P C -1.700 175.608 177.300 0.012 0.000 1.215 175 P CA 0.041 63.181 63.100 0.068 0.000 0.780 175 P CB 0.331 31.714 31.700 -0.527 0.000 0.898 176 Y N 1.481 121.689 120.300 -0.155 0.000 2.346 176 Y HA 0.485 5.035 4.550 0.000 0.000 0.332 176 Y C -0.721 175.165 175.900 -0.024 0.000 0.985 176 Y CA -0.746 57.185 58.100 -0.282 0.000 1.112 176 Y CB 1.028 38.960 38.460 -0.880 0.000 1.170 176 Y HN 0.194 nan 8.280 nan 0.000 0.447 177 I N 6.150 126.495 120.570 -0.375 0.000 2.331 177 I HA 0.479 4.649 4.170 0.000 0.000 0.292 177 I C -0.303 175.620 176.117 -0.324 0.000 0.998 177 I CA -0.259 60.898 61.300 -0.238 0.000 1.267 177 I CB 1.143 39.029 38.000 -0.188 0.000 1.386 177 I HN 0.685 nan 8.210 nan 0.000 0.476 178 S N 5.421 121.066 115.700 -0.092 0.000 2.651 178 S HA 0.737 5.207 4.470 0.000 0.000 0.279 178 S C -1.012 173.528 174.600 -0.101 0.000 1.148 178 S CA -0.805 57.399 58.200 0.006 0.000 0.837 178 S CB 2.301 65.681 63.200 0.302 0.000 1.138 178 S HN 0.401 nan 8.310 nan 0.000 0.478 179 V N 1.805 121.681 119.914 -0.063 0.000 2.769 179 V HA 0.860 4.980 4.120 0.000 0.000 0.312 179 V C -1.106 174.955 176.094 -0.055 0.000 1.061 179 V CA -0.968 61.238 62.300 -0.155 0.000 0.931 179 V CB 1.796 33.565 31.823 -0.090 0.000 1.010 179 V HN 1.104 nan 8.190 nan 0.000 0.433 180 M N 5.846 125.386 119.600 -0.100 0.000 2.378 180 M HA 0.679 5.159 4.480 0.000 0.000 0.289 180 M C -2.265 174.160 176.300 0.207 0.000 1.136 180 M CA -0.466 54.916 55.300 0.138 0.000 0.917 180 M CB 2.110 34.913 32.600 0.338 0.000 1.669 180 M HN 0.503 nan 8.290 nan 0.000 0.461 181 V N 4.293 124.329 119.914 0.203 0.000 2.459 181 V HA 0.635 4.755 4.120 0.000 0.000 0.295 181 V C -0.637 175.532 176.094 0.125 0.000 1.029 181 V CA -0.650 61.768 62.300 0.197 0.000 0.874 181 V CB 1.881 33.777 31.823 0.121 0.000 0.985 181 V HN 0.872 nan 8.190 nan 0.000 0.438 182 N N 3.115 121.855 118.700 0.066 0.000 2.235 182 N HA 0.357 5.097 4.740 0.000 0.000 0.293 182 N C -0.283 175.143 175.510 -0.140 0.000 1.083 182 N CA -0.539 52.387 53.050 -0.206 0.000 0.801 182 N CB 2.177 40.121 38.487 -0.905 0.000 1.559 182 N HN 0.698 nan 8.380 nan 0.000 0.472 183 N N 1.919 120.513 118.700 -0.178 0.000 2.234 183 N HA 0.215 4.955 4.740 0.000 0.000 0.227 183 N C 0.823 176.092 175.510 -0.402 0.000 1.151 183 N CA 0.445 53.421 53.050 -0.123 0.000 0.865 183 N CB 0.306 38.789 38.487 -0.007 0.000 1.066 183 N HN 0.776 nan 8.380 nan 0.000 0.515 184 G N -0.354 108.021 108.800 -0.708 0.000 2.254 184 G HA2 -0.293 3.667 3.960 0.000 0.000 0.225 184 G HA3 -0.293 3.667 3.960 0.000 0.000 0.225 184 G C 0.960 175.691 174.900 -0.281 0.000 1.003 184 G CA 0.327 45.002 45.100 -0.709 0.000 0.622 184 G HN 0.357 nan 8.290 nan 0.000 0.507 185 S N 0.048 115.633 115.700 -0.192 0.000 2.458 185 S HA 0.399 4.870 4.470 0.000 0.000 0.223 185 S C 1.037 175.599 174.600 -0.063 0.000 1.019 185 S CA 0.249 58.398 58.200 -0.086 0.000 0.937 185 S CB 0.021 63.193 63.200 -0.047 0.000 0.788 185 S HN 0.469 nan 8.310 nan 0.000 0.511 186 L N 1.233 122.399 121.223 -0.094 0.000 2.334 186 L HA 0.515 4.855 4.340 0.000 0.000 0.277 186 L C 0.168 177.043 176.870 0.008 0.000 1.075 186 L CA -0.411 54.415 54.840 -0.024 0.000 0.804 186 L CB 1.370 43.427 42.059 -0.004 0.000 1.174 186 L HN -0.010 nan 8.230 nan 0.000 0.438 187 S N 1.191 116.948 115.700 0.095 0.000 2.482 187 S HA 0.354 4.824 4.470 0.000 0.000 0.303 187 S C -0.877 173.865 174.600 0.236 0.000 1.091 187 S CA -0.533 57.764 58.200 0.162 0.000 1.057 187 S CB 0.700 63.980 63.200 0.132 0.000 1.031 187 S HN 0.390 nan 8.310 nan 0.000 0.485 188 Y N 4.028 124.435 120.300 0.179 0.000 2.496 188 Y HA 0.260 4.810 4.550 0.000 0.000 0.334 188 Y C 0.138 176.042 175.900 0.008 0.000 1.080 188 Y CA -0.046 58.119 58.100 0.108 0.000 1.355 188 Y CB 0.451 38.943 38.460 0.054 0.000 1.193 188 Y HN 0.623 nan 8.280 nan 0.000 0.523 189 D N 4.839 124.983 120.400 -0.426 0.000 2.380 189 D HA 0.107 4.747 4.640 0.000 0.000 0.230 189 D C 0.427 176.422 176.300 -0.508 0.000 1.154 189 D CA 0.025 53.878 54.000 -0.244 0.000 0.859 189 D CB 0.403 41.219 40.800 0.027 0.000 1.045 189 D HN 0.782 nan 8.370 nan 0.000 0.495 190 H N 1.078 120.019 119.070 -0.214 0.000 2.357 190 H HA -0.119 4.437 4.556 0.000 0.000 0.301 190 H C 2.174 177.433 175.328 -0.115 0.000 1.082 190 H CA 1.934 57.911 56.048 -0.118 0.000 1.342 190 H CB 0.206 29.976 29.762 0.013 0.000 1.389 190 H HN 0.460 nan 8.280 nan 0.000 0.511 191 S N 0.275 116.004 115.700 0.050 0.000 2.420 191 S HA -0.137 4.333 4.470 0.000 0.000 0.237 191 S C 1.385 175.932 174.600 -0.089 0.000 1.023 191 S CA 1.167 59.371 58.200 0.006 0.000 0.991 191 S CB 0.040 63.267 63.200 0.045 0.000 0.792 191 S HN 0.213 nan 8.310 nan 0.000 0.488 192 K N 0.806 121.080 120.400 -0.209 0.000 2.438 192 K HA 0.230 4.550 4.320 0.000 0.000 0.205 192 K C -0.374 175.990 176.600 -0.394 0.000 1.033 192 K CA 0.128 56.184 56.287 -0.385 0.000 1.089 192 K CB -0.070 31.972 32.500 -0.762 0.000 0.857 192 K HN 0.285 nan 8.250 nan 0.000 0.522 193 D N 0.857 121.091 120.400 -0.277 0.000 2.772 193 D HA -0.165 4.475 4.640 0.000 0.000 0.233 193 D C 0.704 176.838 176.300 -0.278 0.000 1.143 193 D CA 1.331 55.257 54.000 -0.124 0.000 0.700 193 D CB -1.321 39.556 40.800 0.128 0.000 1.076 193 D HN 0.502 nan 8.370 nan 0.000 0.430 194 G N 0.482 108.830 108.800 -0.752 0.000 2.203 194 G HA2 -0.459 3.501 3.960 0.000 0.000 0.263 194 G HA3 -0.459 3.501 3.960 0.000 0.000 0.263 194 G C 1.095 175.830 174.900 -0.275 0.000 1.012 194 G CA 1.053 45.756 45.100 -0.662 0.000 0.749 194 G HN 0.575 nan 8.290 nan 0.000 0.512 195 R N -0.522 119.694 120.500 -0.472 0.000 2.103 195 R HA -0.164 4.176 4.340 0.000 0.000 0.242 195 R C 2.326 178.509 176.300 -0.194 0.000 1.142 195 R CA 2.351 58.203 56.100 -0.414 0.000 0.960 195 R CB -0.426 29.439 30.300 -0.726 0.000 0.858 195 R HN 0.707 nan 8.270 nan 0.000 0.439 196 W N -0.147 121.149 121.300 -0.008 0.000 2.392 196 W HA -0.102 4.558 4.660 0.000 0.000 0.279 196 W C 1.848 178.392 176.519 0.043 0.000 1.225 196 W CA 0.934 58.282 57.345 0.006 0.000 1.233 196 W CB -0.075 29.378 29.460 -0.012 0.000 1.122 196 W HN 0.217 nan 8.180 nan 0.000 0.561 197 T N -2.887 111.818 114.554 0.252 0.000 3.040 197 T HA 0.064 4.414 4.350 0.000 0.000 0.266 197 T C 0.286 175.141 174.700 0.259 0.000 1.005 197 T CA -0.435 61.817 62.100 0.253 0.000 0.906 197 T CB -0.126 68.907 68.868 0.276 0.000 1.082 197 T HN 0.107 nan 8.240 nan 0.000 0.531 198 E N 1.664 122.000 120.200 0.228 0.000 2.290 198 E HA 0.210 4.561 4.350 0.000 0.000 0.277 198 E C 0.556 177.277 176.600 0.201 0.000 1.035 198 E CA -0.408 56.133 56.400 0.235 0.000 0.873 198 E CB 0.653 30.487 29.700 0.223 0.000 1.029 198 E HN 0.340 nan 8.360 nan 0.000 0.419 199 L N 3.213 124.553 121.223 0.194 0.000 2.023 199 L HA 0.131 4.471 4.340 0.000 0.000 0.205 199 L C 1.016 177.984 176.870 0.164 0.000 1.073 199 L CA 1.098 56.055 54.840 0.196 0.000 0.745 199 L CB -0.289 41.870 42.059 0.167 0.000 0.900 199 L HN 0.628 nan 8.230 nan 0.000 0.435 200 A N -1.396 121.502 122.820 0.131 0.000 2.609 200 A HA 0.748 5.069 4.320 0.000 0.000 0.291 200 A C -0.697 176.943 177.584 0.094 0.000 1.096 200 A CA 0.151 52.252 52.037 0.107 0.000 0.684 200 A CB 1.553 20.592 19.000 0.066 0.000 1.282 200 A HN 0.175 nan 8.150 nan 0.000 0.412 201 G N -1.674 107.164 108.800 0.064 0.000 2.559 201 G HA2 0.715 4.675 3.960 0.000 0.000 0.291 201 G HA3 0.715 4.675 3.960 0.000 0.000 0.291 201 G C -0.859 173.868 174.900 -0.288 0.000 1.424 201 G CA 0.231 45.252 45.100 -0.132 0.000 0.786 201 G HN 2.536 nan 8.290 nan 0.000 0.485 202 c N -1.116 117.024 118.600 -0.767 0.000 3.241 202 c HA 0.830 5.400 4.570 0.000 0.000 0.348 202 c C 0.146 173.873 174.090 -0.606 0.000 1.180 202 c CA -0.093 55.966 56.329 -0.449 0.000 1.273 202 c CB 0.968 43.362 42.510 -0.194 0.000 1.620 202 c HN 1.395 nan 8.230 nan 0.000 0.510 203 T N 1.829 116.269 114.554 -0.191 0.000 2.930 203 T HA 0.549 4.899 4.350 0.000 0.000 0.306 203 T C 0.122 174.805 174.700 -0.029 0.000 1.045 203 T CA 0.840 62.908 62.100 -0.053 0.000 1.134 203 T CB 0.190 69.103 68.868 0.076 0.000 0.961 203 T HN 2.384 nan 8.240 nan 0.000 0.545 204 A N 3.893 126.727 122.820 0.023 0.000 2.465 204 A HA 0.473 4.793 4.320 0.000 0.000 0.292 204 A C -0.709 176.915 177.584 0.067 0.000 1.041 204 A CA -0.775 51.334 52.037 0.121 0.000 0.718 204 A CB 1.584 20.734 19.000 0.250 0.000 1.266 204 A HN 0.756 nan 8.150 nan 0.000 0.403 205 D N 2.676 123.118 120.400 0.069 0.000 2.563 205 D HA 0.328 4.968 4.640 0.000 0.000 0.222 205 D C 0.331 176.667 176.300 0.060 0.000 1.145 205 D CA -0.299 53.691 54.000 -0.016 0.000 1.001 205 D CB -0.428 40.387 40.800 0.025 0.000 1.049 205 D HN 0.431 nan 8.370 nan 0.000 0.515 206 F N 0.176 120.203 119.950 0.128 0.000 2.678 206 F HA 0.418 4.945 4.527 0.000 0.000 0.305 206 F C 0.747 176.617 175.800 0.117 0.000 1.090 206 F CA -0.899 57.203 58.000 0.171 0.000 1.272 206 F CB 0.136 39.370 39.000 0.390 0.000 1.060 206 F HN -0.142 nan 8.300 nan 0.000 0.576 207 R N 1.933 122.388 120.500 -0.076 0.000 2.312 207 R HA 0.213 4.553 4.340 0.000 0.000 0.311 207 R C -0.350 175.914 176.300 -0.060 0.000 1.004 207 R CA -0.488 55.585 56.100 -0.045 0.000 0.902 207 R CB 0.442 30.593 30.300 -0.249 0.000 1.073 207 R HN 0.179 nan 8.270 nan 0.000 0.457 208 N N 2.363 121.045 118.700 -0.029 0.000 2.681 208 N HA -0.172 4.568 4.740 0.000 0.000 0.259 208 N C -1.348 174.098 175.510 -0.106 0.000 1.066 208 N CA 0.835 53.852 53.050 -0.056 0.000 0.717 208 N CB -0.371 38.080 38.487 -0.060 0.000 0.885 208 N HN 0.471 nan 8.380 nan 0.000 0.547 209 R N 0.202 120.600 120.500 -0.170 0.000 2.604 209 R HA 0.307 4.647 4.340 0.000 0.000 0.287 209 R C 0.483 176.558 176.300 -0.375 0.000 0.970 209 R CA -0.613 55.298 56.100 -0.315 0.000 0.946 209 R CB 0.742 30.788 30.300 -0.425 0.000 1.127 209 R HN 0.030 nan 8.270 nan 0.000 0.473 210 D N 1.320 121.471 120.400 -0.415 0.000 2.319 210 D HA 0.036 4.676 4.640 0.000 0.000 0.230 210 D C 0.153 176.373 176.300 -0.134 0.000 1.094 210 D CA 0.719 54.600 54.000 -0.199 0.000 0.856 210 D CB 0.201 40.977 40.800 -0.040 0.000 0.915 210 D HN 0.469 nan 8.370 nan 0.000 0.517 211 H N -2.240 116.795 119.070 -0.059 0.000 2.990 211 H HA 0.294 4.850 4.556 0.000 0.000 0.336 211 H C -0.865 174.409 175.328 -0.090 0.000 1.306 211 H CA -0.836 55.180 56.048 -0.054 0.000 1.118 211 H CB 0.483 30.225 29.762 -0.033 0.000 1.856 211 H HN -0.324 nan 8.280 nan 0.000 0.538 212 D N 1.910 122.340 120.400 0.050 0.000 2.449 212 D HA 0.168 4.808 4.640 0.000 0.000 0.236 212 D C 0.407 176.577 176.300 -0.216 0.000 1.149 212 D CA 0.738 54.650 54.000 -0.147 0.000 0.878 212 D CB 0.841 41.507 40.800 -0.223 0.000 1.198 212 D HN 0.611 nan 8.370 nan 0.000 0.446 213 T N -0.899 113.313 114.554 -0.570 0.000 2.824 213 T HA 0.699 5.049 4.350 0.000 0.000 0.282 213 T C -0.621 173.578 174.700 -0.835 0.000 0.993 213 T CA -0.842 60.929 62.100 -0.548 0.000 0.967 213 T CB 0.474 68.953 68.868 -0.648 0.000 0.960 213 T HN 0.128 nan 8.240 nan 0.000 0.441 214 F N 1.391 121.301 119.950 -0.068 0.000 2.593 214 F HA 0.833 5.360 4.527 0.000 0.000 0.320 214 F C -0.562 175.543 175.800 0.509 0.000 1.060 214 F CA -1.496 56.636 58.000 0.220 0.000 0.940 214 F CB 2.021 41.119 39.000 0.163 0.000 1.268 214 F HN 0.614 nan 8.300 nan 0.000 0.475 215 L N 1.555 123.206 121.223 0.713 0.000 2.401 215 L HA 0.926 5.266 4.340 0.000 0.000 0.266 215 L C -1.208 175.738 176.870 0.128 0.000 0.991 215 L CA -0.454 54.622 54.840 0.394 0.000 0.818 215 L CB 1.891 44.047 42.059 0.163 0.000 1.321 215 L HN 0.756 nan 8.230 nan 0.000 0.413 216 A N 4.071 126.700 122.820 -0.319 0.000 2.342 216 A HA 0.832 5.153 4.320 0.000 0.000 0.323 216 A C -1.490 175.958 177.584 -0.227 0.000 1.125 216 A CA -0.538 51.183 52.037 -0.526 0.000 0.785 216 A CB 1.640 19.735 19.000 -1.507 0.000 1.221 216 A HN 0.490 nan 8.150 nan 0.000 0.463 217 V N 3.028 122.930 119.914 -0.020 0.000 2.443 217 V HA 0.516 4.636 4.120 0.000 0.000 0.293 217 V C 0.013 176.193 176.094 0.143 0.000 1.021 217 V CA -0.536 61.801 62.300 0.062 0.000 0.848 217 V CB 1.386 33.308 31.823 0.164 0.000 0.998 217 V HN 0.941 nan 8.190 nan 0.000 0.424 218 R N 3.754 124.252 120.500 -0.003 0.000 2.494 218 R HA 0.567 4.907 4.340 0.000 0.000 0.305 218 R C -2.102 174.062 176.300 -0.226 0.000 0.959 218 R CA -0.619 55.437 56.100 -0.074 0.000 0.864 218 R CB 1.769 32.008 30.300 -0.102 0.000 1.159 218 R HN 0.666 nan 8.270 nan 0.000 0.446 219 Y N 2.319 122.176 120.300 -0.739 0.000 2.329 219 Y HA 0.423 4.973 4.550 0.000 0.000 0.328 219 Y C -1.503 173.995 175.900 -0.670 0.000 0.992 219 Y CA -0.368 57.220 58.100 -0.854 0.000 1.151 219 Y CB 1.885 39.472 38.460 -1.456 0.000 1.150 219 Y HN 0.572 nan 8.280 nan 0.000 0.450 220 S N 6.419 121.576 115.700 -0.905 0.000 2.626 220 S HA 0.465 4.936 4.470 0.000 0.000 0.275 220 S C -1.005 173.298 174.600 -0.496 0.000 1.175 220 S CA -0.740 57.087 58.200 -0.623 0.000 0.982 220 S CB 0.548 63.542 63.200 -0.342 0.000 1.093 220 S HN 0.846 nan 8.310 nan 0.000 0.472 221 R N 2.993 123.274 120.500 -0.365 0.000 3.336 221 R HA -0.206 4.134 4.340 0.000 0.000 0.260 221 R C 1.102 177.280 176.300 -0.204 0.000 1.032 221 R CA 0.901 56.906 56.100 -0.158 0.000 0.693 221 R CB -2.114 28.124 30.300 -0.103 0.000 1.134 221 R HN 1.735 nan 8.270 nan 0.000 0.433 222 G N -0.189 108.418 108.800 -0.323 0.000 2.205 222 G HA2 -0.409 3.551 3.960 0.000 0.000 0.261 222 G HA3 -0.409 3.551 3.960 0.000 0.000 0.261 222 G C 0.168 175.006 174.900 -0.103 0.000 0.980 222 G CA 0.567 45.586 45.100 -0.135 0.000 0.632 222 G HN 0.502 nan 8.290 nan 0.000 0.533 223 R N -0.050 120.319 120.500 -0.219 0.000 2.312 223 R HA 0.668 5.008 4.340 0.000 0.000 0.311 223 R C -0.942 175.309 176.300 -0.083 0.000 1.004 223 R CA -0.784 55.240 56.100 -0.127 0.000 0.902 223 R CB 0.638 30.852 30.300 -0.143 0.000 1.073 223 R HN 0.282 nan 8.270 nan 0.000 0.457 224 L N 3.685 124.913 121.223 0.009 0.000 2.343 224 L HA 0.461 4.802 4.340 0.000 0.000 0.278 224 L C -1.346 175.511 176.870 -0.023 0.000 0.996 224 L CA 0.090 54.956 54.840 0.045 0.000 0.831 224 L CB 2.232 44.340 42.059 0.082 0.000 1.232 224 L HN 0.632 nan 8.230 nan 0.000 0.413 225 T N 4.193 118.715 114.554 -0.054 0.000 2.824 225 T HA 0.689 5.039 4.350 0.000 0.000 0.282 225 T C -0.842 173.806 174.700 -0.086 0.000 0.993 225 T CA -0.520 61.537 62.100 -0.072 0.000 0.967 225 T CB 1.740 70.552 68.868 -0.093 0.000 0.960 225 T HN 0.288 nan 8.240 nan 0.000 0.441 226 V N 4.490 124.353 119.914 -0.085 0.000 2.487 226 V HA 0.592 4.712 4.120 0.000 0.000 0.298 226 V C -0.351 175.685 176.094 -0.097 0.000 1.028 226 V CA -0.710 61.529 62.300 -0.101 0.000 0.860 226 V CB 1.453 33.219 31.823 -0.095 0.000 0.991 226 V HN 0.863 nan 8.190 nan 0.000 0.427 227 M N 3.552 123.069 119.600 -0.139 0.000 2.591 227 M HA 0.660 5.140 4.480 0.000 0.000 0.306 227 M C -0.247 176.127 176.300 0.123 0.000 1.190 227 M CA -0.518 54.760 55.300 -0.037 0.000 0.889 227 M CB 2.774 35.313 32.600 -0.102 0.000 1.728 227 M HN 0.723 nan 8.290 nan 0.000 0.458 228 T N -2.494 112.233 114.554 0.287 0.000 2.912 228 T HA 0.604 4.954 4.350 0.000 0.000 0.288 228 T C -1.303 173.657 174.700 0.434 0.000 1.030 228 T CA -0.706 61.626 62.100 0.386 0.000 1.020 228 T CB 1.878 70.904 68.868 0.263 0.000 1.056 228 T HN 0.664 nan 8.240 nan 0.000 0.480 229 D N 2.099 122.731 120.400 0.387 0.000 2.375 229 D HA 0.353 4.993 4.640 0.000 0.000 0.259 229 D C 0.177 176.603 176.300 0.210 0.000 1.235 229 D CA -0.687 53.393 54.000 0.134 0.000 0.924 229 D CB 0.196 40.846 40.800 -0.249 0.000 1.143 229 D HN 0.570 nan 8.370 nan 0.000 0.529 230 L N 1.742 123.074 121.223 0.183 0.000 2.966 230 L HA 0.329 4.669 4.340 0.000 0.000 0.262 230 L C 1.083 178.131 176.870 0.297 0.000 1.165 230 L CA -0.045 54.931 54.840 0.228 0.000 0.978 230 L CB 0.683 42.886 42.059 0.238 0.000 1.337 230 L HN 0.181 nan 8.230 nan 0.000 0.563 231 E N -0.361 119.905 120.200 0.110 0.000 2.562 231 E HA 0.024 4.374 4.350 0.000 0.000 0.214 231 E C -0.279 176.091 176.600 -0.383 0.000 0.979 231 E CA 0.153 56.532 56.400 -0.034 0.000 1.002 231 E CB 0.711 30.404 29.700 -0.012 0.000 1.048 231 E HN 0.158 nan 8.360 nan 0.000 0.488 232 D N 0.981 121.148 120.400 -0.389 0.000 3.017 232 D HA -0.160 4.480 4.640 0.000 0.000 0.220 232 D C 0.292 176.447 176.300 -0.241 0.000 1.141 232 D CA 0.865 54.626 54.000 -0.399 0.000 0.848 232 D CB -1.020 39.354 40.800 -0.710 0.000 1.102 232 D HN 0.108 nan 8.370 nan 0.000 0.427 233 K N 0.064 120.350 120.400 -0.190 0.000 2.404 233 K HA 0.129 4.449 4.320 0.000 0.000 0.194 233 K C 0.732 177.222 176.600 -0.184 0.000 1.023 233 K CA 0.393 56.587 56.287 -0.156 0.000 1.094 233 K CB 0.131 32.562 32.500 -0.115 0.000 0.841 233 K HN 0.225 nan 8.250 nan 0.000 0.523 234 N N 2.413 120.970 118.700 -0.239 0.000 2.727 234 N HA -0.231 4.509 4.740 0.000 0.000 0.249 234 N C -1.340 173.949 175.510 -0.367 0.000 1.048 234 N CA 0.835 53.690 53.050 -0.325 0.000 0.714 234 N CB -0.758 37.579 38.487 -0.250 0.000 0.959 234 N HN 0.428 nan 8.380 nan 0.000 0.544 235 E N -0.477 119.504 120.200 -0.365 0.000 2.275 235 E HA 0.257 4.607 4.350 0.000 0.000 0.270 235 E C -0.954 175.483 176.600 -0.273 0.000 0.882 235 E CA -0.783 55.446 56.400 -0.284 0.000 0.758 235 E CB 0.703 30.324 29.700 -0.131 0.000 1.195 235 E HN 0.308 nan 8.360 nan 0.000 0.419 236 W N 4.498 125.753 121.300 -0.075 0.000 2.485 236 W HA 0.202 4.862 4.660 0.000 0.000 0.315 236 W C 0.534 177.034 176.519 -0.031 0.000 1.304 236 W CA -0.551 56.758 57.345 -0.059 0.000 1.345 236 W CB 0.546 29.961 29.460 -0.074 0.000 1.368 236 W HN 0.180 nan 8.180 nan 0.000 0.497 237 K N 4.116 124.666 120.400 0.251 0.000 2.156 237 K HA 0.121 4.441 4.320 0.000 0.000 0.271 237 K C 0.317 176.993 176.600 0.126 0.000 0.995 237 K CA -0.629 55.744 56.287 0.144 0.000 0.890 237 K CB 0.642 33.208 32.500 0.110 0.000 1.073 237 K HN 0.474 nan 8.250 nan 0.000 0.454 238 N N 3.123 121.869 118.700 0.076 0.000 2.453 238 N HA -0.016 4.724 4.740 0.000 0.000 0.253 238 N C -0.130 175.395 175.510 0.026 0.000 1.252 238 N CA -0.052 53.022 53.050 0.040 0.000 0.917 238 N CB 1.120 39.619 38.487 0.021 0.000 1.117 238 N HN 0.749 nan 8.380 nan 0.000 0.442 239 c N 3.147 121.747 118.600 -0.001 0.000 3.003 239 c HA 0.489 5.059 4.570 0.000 0.000 0.499 239 c C -0.259 173.806 174.090 -0.043 0.000 1.327 239 c CA -0.185 56.128 56.329 -0.027 0.000 2.544 239 c CB -0.195 42.294 42.510 -0.035 0.000 3.143 239 c HN 0.684 nan 8.230 nan 0.000 0.510 240 I N 2.021 122.565 120.570 -0.043 0.000 2.569 240 I HA 0.472 4.642 4.170 0.000 0.000 0.290 240 I C -1.863 174.236 176.117 -0.030 0.000 1.088 240 I CA -0.015 61.263 61.300 -0.037 0.000 1.047 240 I CB 1.898 39.867 38.000 -0.051 0.000 1.237 240 I HN 0.207 nan 8.210 nan 0.000 0.421 241 D N 7.202 127.592 120.400 -0.016 0.000 2.478 241 D HA 0.513 5.153 4.640 0.000 0.000 0.240 241 D C -1.223 175.073 176.300 -0.007 0.000 1.364 241 D CA -0.138 53.851 54.000 -0.019 0.000 0.987 241 D CB 1.318 42.106 40.800 -0.021 0.000 1.328 241 D HN 0.480 nan 8.370 nan 0.000 0.584 242 I N -0.287 120.279 120.570 -0.008 0.000 3.042 242 I HA 0.803 4.973 4.170 0.000 0.000 0.310 242 I C -0.324 175.784 176.117 -0.016 0.000 1.117 242 I CA -0.770 60.529 61.300 -0.001 0.000 1.003 242 I CB 2.353 40.362 38.000 0.014 0.000 1.228 242 I HN 0.228 nan 8.210 nan 0.000 0.443 243 T N -1.528 113.010 114.554 -0.026 0.000 2.888 243 T HA 0.700 5.050 4.350 0.000 0.000 0.288 243 T C 0.675 175.331 174.700 -0.073 0.000 1.063 243 T CA -0.265 61.809 62.100 -0.043 0.000 1.010 243 T CB 1.207 70.048 68.868 -0.044 0.000 1.214 243 T HN 1.922 nan 8.240 nan 0.000 0.533 244 G N -0.337 108.418 108.800 -0.075 0.000 2.143 244 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 244 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 244 G C -0.027 174.807 174.900 -0.111 0.000 0.991 244 G CA -0.023 45.009 45.100 -0.114 0.000 0.689 244 G HN 1.136 nan 8.290 nan 0.000 0.522 245 V N 1.031 120.936 119.914 -0.015 0.000 2.432 245 V HA 0.446 4.566 4.120 0.000 0.000 0.271 245 V C 0.916 177.093 176.094 0.139 0.000 1.046 245 V CA -0.210 62.121 62.300 0.051 0.000 0.945 245 V CB 1.158 33.057 31.823 0.127 0.000 0.992 245 V HN 0.359 nan 8.190 nan 0.000 0.471 246 R N 5.700 126.235 120.500 0.059 0.000 2.246 246 R HA 0.708 5.048 4.340 0.000 0.000 0.332 246 R C -1.229 175.106 176.300 0.059 0.000 0.974 246 R CA -0.436 55.702 56.100 0.063 0.000 0.837 246 R CB 1.215 31.507 30.300 -0.014 0.000 1.145 246 R HN 0.594 nan 8.270 nan 0.000 0.467 247 L N 4.794 126.084 121.223 0.113 0.000 2.422 247 L HA 0.572 4.912 4.340 0.000 0.000 0.264 247 L C -2.213 174.699 176.870 0.071 0.000 0.984 247 L CA -2.217 52.648 54.840 0.042 0.000 0.819 247 L CB 2.766 44.782 42.059 -0.071 0.000 1.330 247 L HN 0.397 nan 8.230 nan 0.000 0.410 248 P HA 0.211 nan 4.420 nan 0.000 0.277 248 P C -0.592 176.702 177.300 -0.009 0.000 1.271 248 P CA -0.344 62.687 63.100 -0.115 0.000 0.795 248 P CB 0.769 32.258 31.700 -0.351 0.000 1.101 249 T N -4.965 109.659 114.554 0.117 0.000 2.847 249 T HA 0.495 4.845 4.350 0.000 0.000 0.279 249 T C 1.045 175.614 174.700 -0.220 0.000 0.984 249 T CA 0.200 62.347 62.100 0.077 0.000 0.988 249 T CB 0.108 69.111 68.868 0.225 0.000 1.040 249 T HN 0.816 nan 8.240 nan 0.000 0.528 250 G N -0.362 108.057 108.800 -0.634 0.000 2.141 250 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 250 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 250 G C -0.207 174.342 174.900 -0.584 0.000 0.982 250 G CA -0.032 44.501 45.100 -0.946 0.000 0.662 250 G HN 0.718 nan 8.290 nan 0.000 0.527 251 Y N -0.532 119.247 120.300 -0.868 0.000 2.458 251 Y HA 0.703 5.253 4.550 0.000 0.000 0.322 251 Y C 0.686 175.922 175.900 -1.108 0.000 1.259 251 Y CA -2.085 55.375 58.100 -1.068 0.000 1.302 251 Y CB 0.595 38.143 38.460 -1.519 0.000 1.314 251 Y HN 0.142 nan 8.280 nan 0.000 0.509 252 Y N 0.187 120.202 120.300 -0.474 0.000 2.360 252 Y HA 0.376 4.926 4.550 0.000 0.000 0.337 252 Y C -0.674 175.151 175.900 -0.124 0.000 1.039 252 Y CA -0.859 57.109 58.100 -0.220 0.000 1.109 252 Y CB 0.742 39.195 38.460 -0.011 0.000 1.201 252 Y HN 0.244 nan 8.280 nan 0.000 0.458 253 F N 1.435 121.547 119.950 0.270 0.000 2.399 253 F HA 0.589 5.116 4.527 0.000 0.000 0.342 253 F C 0.830 176.792 175.800 0.269 0.000 1.106 253 F CA -0.150 57.999 58.000 0.247 0.000 1.196 253 F CB 0.926 39.998 39.000 0.121 0.000 1.163 253 F HN 0.542 nan 8.300 nan 0.000 0.547 254 G N 0.236 109.148 108.800 0.186 0.000 2.623 254 G HA2 0.737 4.697 3.960 0.000 0.000 0.290 254 G HA3 0.737 4.697 3.960 0.000 0.000 0.290 254 G C -2.265 172.467 174.900 -0.279 0.000 1.437 254 G CA -0.609 44.181 45.100 -0.518 0.000 0.798 254 G HN 0.850 nan 8.290 nan 0.000 0.488 255 A N -0.287 122.304 122.820 -0.382 0.000 2.515 255 A HA 0.980 5.300 4.320 0.000 0.000 0.298 255 A C -0.139 177.367 177.584 -0.130 0.000 1.059 255 A CA 0.134 52.062 52.037 -0.182 0.000 0.698 255 A CB 1.793 20.671 19.000 -0.203 0.000 1.289 255 A HN 2.270 nan 8.150 nan 0.000 0.404 256 S N -0.115 115.613 115.700 0.046 0.000 2.607 256 S HA 0.959 5.429 4.470 0.000 0.000 0.273 256 S C -0.602 174.047 174.600 0.083 0.000 1.148 256 S CA -0.117 58.160 58.200 0.129 0.000 0.833 256 S CB 1.563 64.971 63.200 0.345 0.000 1.130 256 S HN 2.511 nan 8.310 nan 0.000 0.470 257 A N -0.099 122.762 122.820 0.068 0.000 2.606 257 A HA 0.993 5.313 4.320 0.000 0.000 0.293 257 A C -0.171 177.415 177.584 0.004 0.000 1.082 257 A CA -0.406 51.601 52.037 -0.051 0.000 0.685 257 A CB 1.201 20.088 19.000 -0.188 0.000 1.284 257 A HN 1.926 nan 8.150 nan 0.000 0.408 258 G N -0.568 108.206 108.800 -0.042 0.000 2.672 258 G HA2 0.819 4.779 3.960 0.000 0.000 0.292 258 G HA3 0.819 4.779 3.960 0.000 0.000 0.292 258 G C -0.639 174.285 174.900 0.041 0.000 1.375 258 G CA 0.103 45.213 45.100 0.016 0.000 0.890 258 G HN 1.608 nan 8.290 nan 0.000 0.476 259 T N -2.332 112.262 114.554 0.067 0.000 2.896 259 T HA 0.826 5.176 4.350 0.000 0.000 0.297 259 T C 0.432 175.138 174.700 0.012 0.000 1.108 259 T CA 0.179 62.329 62.100 0.083 0.000 1.004 259 T CB 2.002 70.935 68.868 0.108 0.000 1.159 259 T HN 1.299 nan 8.240 nan 0.000 0.499 260 G N 0.329 109.117 108.800 -0.020 0.000 3.244 260 G HA2 0.368 4.328 3.960 0.000 0.000 0.197 260 G HA3 0.368 4.328 3.960 0.000 0.000 0.197 260 G C 0.027 174.888 174.900 -0.064 0.000 1.531 260 G CA -0.273 44.792 45.100 -0.058 0.000 0.747 260 G HN 0.622 nan 8.290 nan 0.000 0.763 261 D N 0.292 120.634 120.400 -0.096 0.000 2.317 261 D HA 0.126 4.766 4.640 0.000 0.000 0.211 261 D C 0.787 177.016 176.300 -0.118 0.000 0.966 261 D CA 0.558 54.499 54.000 -0.099 0.000 0.876 261 D CB 0.346 41.080 40.800 -0.110 0.000 0.927 261 D HN 0.040 nan 8.370 nan 0.000 0.519 262 L N -0.208 120.925 121.223 -0.150 0.000 2.319 262 L HA 0.419 4.760 4.340 0.000 0.000 0.267 262 L C 0.336 177.182 176.870 -0.041 0.000 1.011 262 L CA -0.613 54.141 54.840 -0.143 0.000 0.818 262 L CB 2.103 43.978 42.059 -0.307 0.000 1.316 262 L HN -0.175 nan 8.230 nan 0.000 0.432 263 S N -0.771 114.932 115.700 0.004 0.000 2.720 263 S HA 0.850 5.320 4.470 0.000 0.000 0.287 263 S C -1.595 173.031 174.600 0.043 0.000 1.168 263 S CA -0.723 57.507 58.200 0.050 0.000 0.832 263 S CB 2.896 66.106 63.200 0.016 0.000 1.166 263 S HN 0.627 nan 8.310 nan 0.000 0.493 264 D N -0.538 119.836 120.400 -0.043 0.000 2.766 264 D HA 0.298 4.938 4.640 0.000 0.000 0.244 264 D C -1.815 174.212 176.300 -0.455 0.000 1.198 264 D CA -0.421 53.430 54.000 -0.247 0.000 0.739 264 D CB 1.328 41.946 40.800 -0.303 0.000 1.379 264 D HN 0.552 nan 8.370 nan 0.000 0.437 265 N N 0.959 119.328 118.700 -0.552 0.000 2.497 265 N HA 0.179 4.919 4.740 0.000 0.000 0.268 265 N C -0.733 174.384 175.510 -0.656 0.000 1.171 265 N CA 0.340 53.031 53.050 -0.599 0.000 0.948 265 N CB 0.398 38.315 38.487 -0.950 0.000 1.069 265 N HN 0.280 nan 8.380 nan 0.000 0.460 266 H N 0.391 119.411 119.070 -0.083 0.000 2.792 266 H HA 0.313 4.870 4.556 0.000 0.000 0.298 266 H C -0.986 174.346 175.328 0.007 0.000 1.042 266 H CA -0.713 55.339 56.048 0.007 0.000 1.300 266 H CB 0.867 30.654 29.762 0.040 0.000 1.431 266 H HN 0.322 nan 8.280 nan 0.000 0.496 267 D N 3.005 123.464 120.400 0.099 0.000 2.248 267 D HA 0.286 4.926 4.640 0.000 0.000 0.246 267 D C 0.033 176.370 176.300 0.063 0.000 1.027 267 D CA -0.527 53.498 54.000 0.042 0.000 0.853 267 D CB 2.144 42.880 40.800 -0.107 0.000 1.243 267 D HN 0.326 nan 8.370 nan 0.000 0.462 268 I N 3.065 123.653 120.570 0.030 0.000 2.355 268 I HA 0.141 4.311 4.170 0.000 0.000 0.288 268 I C 1.029 177.135 176.117 -0.019 0.000 0.999 268 I CA -0.528 60.765 61.300 -0.012 0.000 1.163 268 I CB 1.539 39.482 38.000 -0.096 0.000 1.316 268 I HN 0.247 nan 8.210 nan 0.000 0.454 269 I N 3.490 124.006 120.570 -0.090 0.000 2.429 269 I HA 0.011 4.181 4.170 0.000 0.000 0.247 269 I C 1.095 177.279 176.117 0.113 0.000 1.099 269 I CA 0.969 62.226 61.300 -0.072 0.000 1.422 269 I CB -0.780 36.871 38.000 -0.582 0.000 1.112 269 I HN 0.643 nan 8.210 nan 0.000 0.430 270 S N 0.210 115.970 115.700 0.100 0.000 2.550 270 S HA 0.733 5.203 4.470 0.000 0.000 0.270 270 S C -0.866 173.808 174.600 0.124 0.000 1.145 270 S CA -0.850 57.447 58.200 0.163 0.000 0.852 270 S CB 2.522 65.868 63.200 0.244 0.000 1.119 270 S HN 0.078 nan 8.310 nan 0.000 0.465 271 M N 1.942 121.573 119.600 0.050 0.000 2.151 271 M HA 0.456 4.936 4.480 0.000 0.000 0.290 271 M C -1.271 175.063 176.300 0.056 0.000 0.965 271 M CA -0.388 54.940 55.300 0.046 0.000 0.930 271 M CB 2.349 34.900 32.600 -0.082 0.000 1.560 271 M HN 0.596 nan 8.290 nan 0.000 0.438 272 K N 3.566 123.993 120.400 0.044 0.000 2.394 272 K HA 0.539 4.859 4.320 0.000 0.000 0.260 272 K C -1.354 175.011 176.600 -0.391 0.000 0.967 272 K CA -0.719 55.461 56.287 -0.178 0.000 0.855 272 K CB 2.352 34.750 32.500 -0.170 0.000 1.101 272 K HN 0.533 nan 8.250 nan 0.000 0.433 273 L N 5.210 126.167 121.223 -0.443 0.000 2.272 273 L HA 0.481 4.821 4.340 0.000 0.000 0.289 273 L C -1.402 175.185 176.870 -0.473 0.000 1.032 273 L CA -0.355 54.251 54.840 -0.390 0.000 0.810 273 L CB 0.180 42.031 42.059 -0.347 0.000 1.205 273 L HN 0.543 nan 8.230 nan 0.000 0.422 274 F N 3.178 123.127 119.950 -0.003 0.000 2.436 274 F HA 0.368 4.895 4.527 0.000 0.000 0.340 274 F C 0.649 176.526 175.800 0.128 0.000 1.113 274 F CA -0.532 57.500 58.000 0.054 0.000 1.022 274 F CB 1.312 40.307 39.000 -0.009 0.000 1.128 274 F HN 0.472 nan 8.300 nan 0.000 0.466 275 Q N 3.810 123.797 119.800 0.312 0.000 2.313 275 Q HA 0.357 4.697 4.340 0.000 0.000 0.266 275 Q C -1.170 174.914 176.000 0.140 0.000 0.989 275 Q CA -0.306 55.636 55.803 0.233 0.000 0.890 275 Q CB 0.727 29.578 28.738 0.187 0.000 1.200 275 Q HN 0.689 nan 8.270 nan 0.000 0.396 276 L N 3.778 125.049 121.223 0.079 0.000 2.312 276 L HA 0.299 4.639 4.340 0.000 0.000 0.281 276 L C -0.056 176.748 176.870 -0.110 0.000 1.070 276 L CA -0.819 54.002 54.840 -0.032 0.000 0.805 276 L CB 1.145 43.185 42.059 -0.033 0.000 1.174 276 L HN 0.614 nan 8.230 nan 0.000 0.434 277 M N 4.355 123.837 119.600 -0.197 0.000 2.383 277 M HA 0.244 4.724 4.480 0.000 0.000 0.337 277 M C -0.746 175.469 176.300 -0.141 0.000 1.422 277 M CA -0.096 55.087 55.300 -0.194 0.000 1.333 277 M CB 0.022 32.472 32.600 -0.250 0.000 1.488 277 M HN 0.188 nan 8.290 nan 0.000 0.454 278 V N 2.729 122.566 119.914 -0.130 0.000 2.482 278 V HA 0.263 4.383 4.120 0.000 0.000 0.295 278 V C 0.162 176.105 176.094 -0.252 0.000 1.026 278 V CA -1.082 61.100 62.300 -0.197 0.000 0.856 278 V CB 2.105 33.797 31.823 -0.218 0.000 1.001 278 V HN 0.695 nan 8.190 nan 0.000 0.424 279 E N 4.484 124.534 120.200 -0.250 0.000 2.384 279 E HA 0.162 4.512 4.350 0.000 0.000 0.266 279 E C -0.909 175.458 176.600 -0.388 0.000 1.012 279 E CA -0.157 56.119 56.400 -0.206 0.000 0.901 279 E CB 0.474 30.096 29.700 -0.129 0.000 0.967 279 E HN 0.686 nan 8.360 nan 0.000 0.435 280 H N 2.472 121.521 119.070 -0.034 0.000 2.589 280 H HA 0.206 4.762 4.556 0.000 0.000 0.351 280 H C -0.041 175.297 175.328 0.017 0.000 1.074 280 H CA -0.560 55.487 56.048 -0.001 0.000 1.203 280 H CB 1.810 31.558 29.762 -0.023 0.000 1.558 280 H HN 0.668 nan 8.280 nan 0.000 0.522 288 D N 6.807 127.248 120.400 0.067 0.000 2.380 288 D HA 0.233 4.874 4.640 0.000 0.000 0.230 288 D C 0.214 176.585 176.300 0.119 0.000 1.154 288 D CA -0.020 54.058 54.000 0.131 0.000 0.859 288 D CB 0.618 41.463 40.800 0.075 0.000 1.045 288 D HN 0.474 nan 8.370 nan 0.000 0.495 289 W N 1.633 122.942 121.300 0.015 0.000 2.595 289 W HA -0.058 4.602 4.660 0.000 0.000 0.257 289 W C 2.421 178.946 176.519 0.010 0.000 1.267 289 W CA 1.003 58.355 57.345 0.011 0.000 1.300 289 W CB -0.436 29.033 29.460 0.014 0.000 1.120 289 W HN 0.470 nan 8.180 nan 0.000 0.618 290 T N -2.628 112.064 114.554 0.230 0.000 3.035 290 T HA -0.050 4.300 4.350 0.000 0.000 0.268 290 T C 1.477 176.209 174.700 0.054 0.000 1.109 290 T CA 0.739 62.919 62.100 0.134 0.000 1.119 290 T CB -0.065 68.916 68.868 0.187 0.000 0.900 290 T HN -0.071 nan 8.240 nan 0.000 0.503 291 K N 0.708 121.131 120.400 0.039 0.000 2.374 291 K HA 0.348 4.668 4.320 0.000 0.000 0.196 291 K C 0.557 177.142 176.600 -0.024 0.000 1.023 291 K CA -0.191 56.102 56.287 0.010 0.000 1.103 291 K CB 0.183 32.688 32.500 0.009 0.000 0.848 291 K HN 0.503 nan 8.250 nan 0.000 0.528 292 I N 2.787 123.323 120.570 -0.056 0.000 2.668 292 I HA -0.085 4.085 4.170 0.000 0.000 0.285 292 I C 0.535 176.629 176.117 -0.039 0.000 1.168 292 I CA 0.544 61.795 61.300 -0.082 0.000 1.424 292 I CB 0.155 38.081 38.000 -0.123 0.000 1.377 292 I HN -0.036 nan 8.210 nan 0.000 0.560 293 E N 8.021 128.214 120.200 -0.010 0.000 2.313 293 E HA 0.229 4.579 4.350 0.000 0.000 0.276 293 E C -2.241 174.386 176.600 0.046 0.000 1.031 293 E CA -1.791 54.634 56.400 0.042 0.000 0.857 293 E CB 0.609 30.337 29.700 0.046 0.000 1.040 293 E HN 0.311 nan 8.360 nan 0.000 0.408 294 P HA -0.020 nan 4.420 nan 0.000 0.271 294 P C -0.969 176.374 177.300 0.072 0.000 1.233 294 P CA 0.221 63.383 63.100 0.104 0.000 0.764 294 P CB 0.707 32.531 31.700 0.206 0.000 0.825 295 S N 1.790 117.515 115.700 0.041 0.000 2.643 295 S HA 0.690 5.160 4.470 0.000 0.000 0.270 295 S C -1.216 173.368 174.600 -0.027 0.000 1.166 295 S CA -0.754 57.461 58.200 0.024 0.000 0.815 295 S CB 0.970 64.182 63.200 0.020 0.000 1.139 295 S HN 0.072 nan 8.310 nan 0.000 0.472 296 V N 1.927 121.789 119.914 -0.087 0.000 2.638 296 V HA 0.579 4.699 4.120 0.000 0.000 0.306 296 V C -1.203 174.606 176.094 -0.475 0.000 1.052 296 V CA -0.815 61.297 62.300 -0.312 0.000 0.885 296 V CB 1.914 33.475 31.823 -0.437 0.000 0.999 296 V HN 0.887 nan 8.190 nan 0.000 0.424 297 N N 2.957 121.385 118.700 -0.454 0.000 2.430 297 N HA 0.638 5.378 4.740 0.000 0.000 0.292 297 N C -1.116 174.080 175.510 -0.523 0.000 1.051 297 N CA -0.225 52.621 53.050 -0.341 0.000 0.917 297 N CB 1.527 39.931 38.487 -0.138 0.000 1.164 297 N HN 0.458 nan 8.380 nan 0.000 0.484 298 F N 0.831 120.793 119.950 0.020 0.000 2.469 298 F HA 0.362 4.889 4.527 0.000 0.000 0.332 298 F C 0.502 176.311 175.800 0.016 0.000 1.103 298 F CA -1.107 56.905 58.000 0.021 0.000 0.979 298 F CB 1.087 40.101 39.000 0.024 0.000 1.137 298 F HN 0.163 nan 8.300 nan 0.000 0.463 299 L N 4.177 125.505 121.223 0.175 0.000 2.499 299 L HA 0.130 4.470 4.340 0.000 0.000 0.273 299 L C -0.007 176.936 176.870 0.121 0.000 1.195 299 L CA 0.168 55.076 54.840 0.113 0.000 0.882 299 L CB 0.052 42.160 42.059 0.080 0.000 1.133 299 L HN 0.508 nan 8.230 nan 0.000 0.483 300 K N 2.928 123.377 120.400 0.083 0.000 2.295 300 K HA 0.254 4.574 4.320 0.000 0.000 0.270 300 K C 0.490 177.117 176.600 0.046 0.000 1.011 300 K CA -0.175 56.149 56.287 0.062 0.000 0.953 300 K CB 0.577 33.105 32.500 0.046 0.000 0.956 300 K HN 0.820 nan 8.250 nan 0.000 0.477 301 S N 0.000 115.721 115.700 0.034 0.000 2.498 301 S HA 0.000 4.470 4.470 0.000 0.000 0.327 301 S CA 0.000 58.216 58.200 0.027 0.000 1.107 301 S CB 0.000 63.211 63.200 0.018 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517