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 2c8d_1_B DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGALE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.543 174.700 -0.261 0.000 1.109 45 T CA 0.000 62.005 62.100 -0.157 0.000 1.349 45 T CB 0.000 68.730 68.868 -0.229 0.000 0.612 46 Y N 2.998 123.257 120.300 -0.068 0.000 2.327 46 Y HA 0.628 5.153 4.550 -0.041 0.000 0.336 46 Y C 0.643 176.449 175.900 -0.156 0.000 1.035 46 Y CA -1.022 57.019 58.100 -0.099 0.000 1.165 46 Y CB 1.036 39.446 38.460 -0.084 0.000 1.181 46 Y HN 0.235 nan 8.280 nan 0.000 0.494 47 Q N 3.332 123.056 119.800 -0.127 0.000 2.286 47 Q HA 0.076 4.394 4.340 -0.037 0.000 0.267 47 Q C -0.808 174.962 176.000 -0.383 0.000 1.028 47 Q CA -0.037 55.566 55.803 -0.334 0.000 0.901 47 Q CB 0.548 28.947 28.738 -0.564 0.000 1.183 47 Q HN 0.685 nan 8.270 nan 0.000 0.392 48 E N 4.624 124.649 120.200 -0.292 0.000 2.102 48 E HA 0.216 4.544 4.350 -0.037 0.000 0.263 48 E C -1.221 175.270 176.600 -0.181 0.000 0.894 48 E CA -0.754 55.563 56.400 -0.140 0.000 0.746 48 E CB 0.520 30.239 29.700 0.031 0.000 1.129 48 E HN 0.568 nan 8.360 nan 0.000 0.416 49 F N 2.418 122.385 119.950 0.029 0.000 2.504 49 F HA 0.069 4.560 4.527 -0.061 0.000 0.369 49 F C 1.680 177.493 175.800 0.022 0.000 1.082 49 F CA 0.249 58.251 58.000 0.002 0.000 1.216 49 F CB 1.159 40.152 39.000 -0.011 0.000 1.108 49 F HN 0.438 nan 8.300 nan 0.000 0.554 50 T N -1.519 113.143 114.554 0.181 0.000 3.040 50 T HA 0.192 4.520 4.350 -0.037 0.000 0.266 50 T C -0.048 174.694 174.700 0.069 0.000 1.005 50 T CA -0.331 61.821 62.100 0.087 0.000 0.906 50 T CB -0.570 68.327 68.868 0.047 0.000 1.082 50 T HN 0.546 nan 8.240 nan 0.000 0.531 51 N N -0.409 118.348 118.700 0.096 0.000 2.229 51 N HA 0.530 5.248 4.740 -0.037 0.000 0.298 51 N C 0.393 175.933 175.510 0.050 0.000 1.114 51 N CA -1.007 52.078 53.050 0.058 0.000 0.776 51 N CB 1.273 39.789 38.487 0.048 0.000 1.501 51 N HN -0.104 nan 8.380 nan 0.000 0.474 52 I N 0.301 120.884 120.570 0.022 0.000 2.226 52 I HA -0.239 3.909 4.170 -0.037 0.000 0.245 52 I C 1.138 177.253 176.117 -0.004 0.000 1.100 52 I CA 1.199 62.503 61.300 0.006 0.000 1.374 52 I CB -0.214 37.787 38.000 0.002 0.000 1.057 52 I HN 0.670 nan 8.210 nan 0.000 0.413 53 D N 0.254 120.658 120.400 0.007 0.000 2.117 53 D HA -0.252 4.366 4.640 -0.037 0.000 0.197 53 D C 2.016 178.317 176.300 0.003 0.000 0.987 53 D CA 1.309 55.312 54.000 0.005 0.000 0.829 53 D CB -0.177 40.632 40.800 0.014 0.000 0.961 53 D HN 0.502 nan 8.370 nan 0.000 0.460 54 Q N 0.924 120.739 119.800 0.024 0.000 2.020 54 Q HA -0.145 4.173 4.340 -0.037 0.000 0.202 54 Q C 2.233 178.175 176.000 -0.095 0.000 0.982 54 Q CA 1.516 57.351 55.803 0.054 0.000 0.838 54 Q CB -0.063 28.773 28.738 0.163 0.000 0.899 54 Q HN 0.147 nan 8.270 nan 0.000 0.423 55 A N 1.320 123.993 122.820 -0.245 0.000 1.873 55 A HA -0.261 4.037 4.320 -0.037 0.000 0.218 55 A C 2.091 179.473 177.584 -0.336 0.000 1.193 55 A CA 1.962 53.625 52.037 -0.623 0.000 0.629 55 A CB -0.664 18.143 19.000 -0.322 0.000 0.826 55 A HN 0.378 nan 8.150 nan 0.000 0.447 56 K N -0.841 119.478 120.400 -0.136 0.000 2.097 56 K HA -0.054 4.244 4.320 -0.037 0.000 0.206 56 K C 2.273 178.792 176.600 -0.135 0.000 1.049 56 K CA 1.003 57.249 56.287 -0.069 0.000 0.933 56 K CB -0.265 32.246 32.500 0.018 0.000 0.717 56 K HN 0.452 nan 8.250 nan 0.000 0.442 57 A N 0.346 123.116 122.820 -0.083 0.000 1.873 57 A HA -0.197 4.101 4.320 -0.037 0.000 0.215 57 A C 1.876 179.413 177.584 -0.077 0.000 1.186 57 A CA 1.306 53.308 52.037 -0.058 0.000 0.616 57 A CB -0.991 18.009 19.000 -0.001 0.000 0.823 57 A HN 0.634 nan 8.150 nan 0.000 0.442 58 W N 0.782 121.932 121.300 -0.250 0.000 2.338 58 W HA -0.123 4.527 4.660 -0.018 0.000 0.304 58 W C 2.216 178.513 176.519 -0.369 0.000 1.212 58 W CA 2.286 59.492 57.345 -0.231 0.000 1.264 58 W CB -0.460 28.880 29.460 -0.201 0.000 1.142 58 W HN 0.271 nan 8.180 nan 0.000 0.512 59 G N 0.310 108.823 108.800 -0.478 0.000 2.421 59 G HA2 -0.327 3.611 3.960 -0.037 0.000 0.216 59 G HA3 -0.327 3.611 3.960 -0.037 0.000 0.216 59 G C 1.459 175.758 174.900 -1.001 0.000 1.171 59 G CA 1.266 45.581 45.100 -1.308 0.000 0.775 59 G HN 0.253 nan 8.290 nan 0.000 0.543 60 N N 1.337 119.699 118.700 -0.565 0.000 2.120 60 N HA -0.098 4.620 4.740 -0.037 0.000 0.188 60 N C 2.543 177.922 175.510 -0.219 0.000 1.024 60 N CA 1.294 54.227 53.050 -0.194 0.000 0.852 60 N CB -0.535 37.901 38.487 -0.085 0.000 1.003 60 N HN 0.303 nan 8.380 nan 0.000 0.424 61 A N 1.427 124.067 122.820 -0.300 0.000 1.908 61 A HA -0.180 4.118 4.320 -0.037 0.000 0.218 61 A C 2.153 179.485 177.584 -0.421 0.000 1.181 61 A CA 1.318 53.172 52.037 -0.305 0.000 0.627 61 A CB -0.362 18.465 19.000 -0.289 0.000 0.818 61 A HN 0.183 nan 8.150 nan 0.000 0.445 62 Q N -1.733 117.691 119.800 -0.626 0.000 2.119 62 Q HA -0.138 4.180 4.340 -0.037 0.000 0.201 62 Q C 1.885 177.336 176.000 -0.915 0.000 0.972 62 Q CA 1.646 57.045 55.803 -0.673 0.000 0.847 62 Q CB -0.760 27.520 28.738 -0.763 0.000 0.903 62 Q HN 0.857 nan 8.270 nan 0.000 0.433 63 Y N 1.770 121.538 120.300 -0.886 0.000 2.274 63 Y HA -0.154 4.373 4.550 -0.037 0.000 0.290 63 Y C 1.891 177.409 175.900 -0.637 0.000 1.145 63 Y CA 1.360 58.861 58.100 -0.999 0.000 1.203 63 Y CB 0.122 38.409 38.460 -0.288 0.000 0.984 63 Y HN -0.007 nan 8.280 nan 0.000 0.533 64 K N 0.159 120.288 120.400 -0.452 0.000 2.097 64 K HA -0.154 4.144 4.320 -0.037 0.000 0.206 64 K C 1.802 178.208 176.600 -0.324 0.000 1.049 64 K CA 1.610 57.705 56.287 -0.320 0.000 0.933 64 K CB -0.112 32.285 32.500 -0.172 0.000 0.717 64 K HN 0.320 nan 8.250 nan 0.000 0.442 65 K N -0.210 119.993 120.400 -0.329 0.000 2.504 65 K HA -0.076 4.222 4.320 -0.037 0.000 0.195 65 K C 1.584 178.145 176.600 -0.065 0.000 1.036 65 K CA 0.569 56.751 56.287 -0.176 0.000 0.984 65 K CB 0.040 32.463 32.500 -0.129 0.000 0.788 65 K HN 0.097 nan 8.250 nan 0.000 0.488 66 Y N 0.795 120.940 120.300 -0.259 0.000 2.084 66 Y HA -0.061 4.466 4.550 -0.038 0.000 0.279 66 Y C 1.901 177.687 175.900 -0.191 0.000 1.119 66 Y CA 1.094 59.054 58.100 -0.234 0.000 1.101 66 Y CB -0.920 37.342 38.460 -0.329 0.000 0.989 66 Y HN 0.278 nan 8.280 nan 0.000 0.484 67 G N 0.166 108.933 108.800 -0.055 0.000 2.303 67 G HA2 -0.232 3.706 3.960 -0.037 0.000 0.260 67 G HA3 -0.232 3.706 3.960 -0.037 0.000 0.260 67 G C -0.370 174.505 174.900 -0.042 0.000 1.106 67 G CA 0.015 45.079 45.100 -0.059 0.000 0.900 67 G HN 0.242 nan 8.290 nan 0.000 0.495 68 L N 1.168 122.365 121.223 -0.045 0.000 2.380 68 L HA 0.470 4.788 4.340 -0.037 0.000 0.273 68 L C 1.637 178.499 176.870 -0.012 0.000 1.138 68 L CA 0.082 54.904 54.840 -0.030 0.000 0.832 68 L CB 1.111 43.165 42.059 -0.008 0.000 1.124 68 L HN 0.565 nan 8.230 nan 0.000 0.454 69 S N 2.945 118.637 115.700 -0.014 0.000 2.606 69 S HA 0.093 4.541 4.470 -0.037 0.000 0.257 69 S C 1.067 175.671 174.600 0.008 0.000 1.327 69 S CA -0.419 57.779 58.200 -0.003 0.000 0.984 69 S CB 0.853 64.050 63.200 -0.005 0.000 0.941 69 S HN 0.651 nan 8.310 nan 0.000 0.576 70 K N 0.783 121.190 120.400 0.011 0.000 2.137 70 K HA 0.059 4.357 4.320 -0.037 0.000 0.202 70 K C 2.326 178.936 176.600 0.017 0.000 1.052 70 K CA 1.267 57.565 56.287 0.018 0.000 0.961 70 K CB -1.558 30.951 32.500 0.016 0.000 0.741 70 K HN 0.502 nan 8.250 nan 0.000 0.452 71 S N 1.240 116.947 115.700 0.012 0.000 2.402 71 S HA -0.088 4.360 4.470 -0.037 0.000 0.229 71 S C 1.805 176.410 174.600 0.007 0.000 1.021 71 S CA 0.930 59.137 58.200 0.012 0.000 0.974 71 S CB -0.012 63.196 63.200 0.012 0.000 0.800 71 S HN 0.371 nan 8.310 nan 0.000 0.484 72 E N 0.603 120.801 120.200 -0.003 0.000 2.072 72 E HA -0.113 4.215 4.350 -0.037 0.000 0.191 72 E C 2.167 178.755 176.600 -0.020 0.000 0.985 72 E CA 1.009 57.396 56.400 -0.023 0.000 0.801 72 E CB -0.032 29.642 29.700 -0.042 0.000 0.750 72 E HN 0.455 nan 8.360 nan 0.000 0.452 73 K N 0.732 121.136 120.400 0.006 0.000 2.147 73 K HA -0.151 4.147 4.320 -0.037 0.000 0.205 73 K C 2.012 178.627 176.600 0.026 0.000 1.049 73 K CA 1.026 57.329 56.287 0.027 0.000 0.936 73 K CB -0.027 32.508 32.500 0.058 0.000 0.722 73 K HN 0.159 nan 8.250 nan 0.000 0.446 74 E N 0.701 120.916 120.200 0.025 0.000 2.072 74 E HA -0.163 4.165 4.350 -0.037 0.000 0.191 74 E C 2.084 178.705 176.600 0.035 0.000 0.985 74 E CA 0.974 57.394 56.400 0.033 0.000 0.801 74 E CB -0.089 29.629 29.700 0.030 0.000 0.750 74 E HN 0.316 nan 8.360 nan 0.000 0.452 75 A N 1.184 124.017 122.820 0.020 0.000 1.902 75 A HA -0.185 4.113 4.320 -0.037 0.000 0.217 75 A C 2.163 179.761 177.584 0.023 0.000 1.181 75 A CA 1.133 53.181 52.037 0.019 0.000 0.623 75 A CB -0.584 18.416 19.000 -0.001 0.000 0.818 75 A HN 0.150 nan 8.150 nan 0.000 0.443 76 I N -0.493 120.075 120.570 -0.003 0.000 2.315 76 I HA -0.201 3.947 4.170 -0.037 0.000 0.248 76 I C 2.307 178.479 176.117 0.092 0.000 1.117 76 I CA 0.936 62.240 61.300 0.006 0.000 1.404 76 I CB -0.226 37.746 38.000 -0.047 0.000 1.071 76 I HN 0.156 nan 8.210 nan 0.000 0.419 77 V N 0.097 120.062 119.914 0.086 0.000 2.295 77 V HA -0.279 3.819 4.120 -0.037 0.000 0.246 77 V C 2.522 178.696 176.094 0.133 0.000 1.049 77 V CA 2.149 64.530 62.300 0.134 0.000 1.024 77 V CB -0.616 31.280 31.823 0.123 0.000 0.648 77 V HN 0.379 nan 8.190 nan 0.000 0.447 78 S N -1.057 114.696 115.700 0.088 0.000 2.359 78 S HA -0.277 4.171 4.470 -0.037 0.000 0.224 78 S C 1.857 176.476 174.600 0.032 0.000 1.035 78 S CA 2.142 60.370 58.200 0.047 0.000 1.018 78 S CB -0.547 62.681 63.200 0.046 0.000 0.876 78 S HN 0.684 nan 8.310 nan 0.000 0.448 79 Y N 2.866 123.145 120.300 -0.035 0.000 2.114 79 Y HA -0.269 4.258 4.550 -0.038 0.000 0.282 79 Y C 2.781 178.664 175.900 -0.027 0.000 1.165 79 Y CA 2.061 60.132 58.100 -0.049 0.000 1.148 79 Y CB -1.033 37.361 38.460 -0.109 0.000 0.972 79 Y HN 0.423 nan 8.280 nan 0.000 0.504 80 T N -2.273 112.304 114.554 0.039 0.000 2.962 80 T HA -0.114 4.214 4.350 -0.037 0.000 0.270 80 T C 1.694 176.308 174.700 -0.143 0.000 1.088 80 T CA 1.443 63.545 62.100 0.004 0.000 1.127 80 T CB -0.232 68.750 68.868 0.190 0.000 0.883 80 T HN 0.345 nan 8.240 nan 0.000 0.493 81 K N 1.620 121.879 120.400 -0.236 0.000 2.044 81 K HA 0.072 4.370 4.320 -0.037 0.000 0.204 81 K C 0.868 177.275 176.600 -0.322 0.000 1.049 81 K CA 1.206 57.220 56.287 -0.454 0.000 0.945 81 K CB 0.165 32.403 32.500 -0.438 0.000 0.724 81 K HN 0.428 nan 8.250 nan 0.000 0.440 82 S N -0.047 115.497 115.700 -0.260 0.000 2.062 82 S HA 0.451 4.899 4.470 -0.037 0.000 0.163 82 S C 0.305 174.744 174.600 -0.269 0.000 1.612 82 S CA -0.604 57.467 58.200 -0.214 0.000 1.251 82 S CB 1.412 64.525 63.200 -0.145 0.000 1.174 82 S HN 0.227 nan 8.310 nan 0.000 0.428 83 A N 2.511 125.103 122.820 -0.381 0.000 1.935 83 A HA 0.029 4.327 4.320 -0.037 0.000 0.214 83 A C 2.281 179.746 177.584 -0.197 0.000 1.178 83 A CA 1.338 53.044 52.037 -0.552 0.000 0.640 83 A CB -0.858 17.727 19.000 -0.691 0.000 0.825 83 A HN 0.826 nan 8.150 nan 0.000 0.447 84 S N 0.258 115.887 115.700 -0.118 0.000 2.387 84 S HA -0.150 4.298 4.470 -0.037 0.000 0.226 84 S C 1.602 176.190 174.600 -0.020 0.000 1.026 84 S CA 1.277 59.457 58.200 -0.032 0.000 0.972 84 S CB -0.492 62.693 63.200 -0.024 0.000 0.814 84 S HN 0.651 nan 8.310 nan 0.000 0.477 85 E N 0.841 121.010 120.200 -0.052 0.000 2.106 85 E HA 0.009 4.337 4.350 -0.037 0.000 0.192 85 E C 2.028 178.600 176.600 -0.047 0.000 0.984 85 E CA 1.124 57.493 56.400 -0.052 0.000 0.806 85 E CB -0.253 29.406 29.700 -0.069 0.000 0.750 85 E HN 0.613 nan 8.360 nan 0.000 0.458 86 I N 1.197 121.757 120.570 -0.016 0.000 2.333 86 I HA -0.187 3.961 4.170 -0.037 0.000 0.246 86 I C 1.671 177.866 176.117 0.130 0.000 1.106 86 I CA 0.816 62.145 61.300 0.048 0.000 1.411 86 I CB 0.137 38.229 38.000 0.152 0.000 1.082 86 I HN -0.009 nan 8.210 nan 0.000 0.420 87 N N 1.181 119.988 118.700 0.178 0.000 2.216 87 N HA -0.084 4.634 4.740 -0.037 0.000 0.183 87 N C 1.833 177.430 175.510 0.144 0.000 1.017 87 N CA 1.395 54.577 53.050 0.220 0.000 0.861 87 N CB -0.798 37.838 38.487 0.248 0.000 0.986 87 N HN 0.486 nan 8.380 nan 0.000 0.428 88 G N 1.592 110.444 108.800 0.087 0.000 2.469 88 G HA2 -0.265 3.673 3.960 -0.037 0.000 0.219 88 G HA3 -0.265 3.673 3.960 -0.037 0.000 0.219 88 G C 1.639 176.563 174.900 0.039 0.000 1.150 88 G CA 0.766 45.902 45.100 0.059 0.000 0.763 88 G HN 0.310 nan 8.290 nan 0.000 0.561 89 K N -0.355 120.038 120.400 -0.011 0.000 2.103 89 K HA 0.163 4.461 4.320 -0.037 0.000 0.204 89 K C 2.556 179.198 176.600 0.071 0.000 1.052 89 K CA 0.437 56.672 56.287 -0.087 0.000 0.945 89 K CB -0.221 32.043 32.500 -0.392 0.000 0.722 89 K HN 0.281 nan 8.250 nan 0.000 0.443 90 L N 0.411 121.724 121.223 0.150 0.000 2.083 90 L HA -0.175 4.143 4.340 -0.037 0.000 0.209 90 L C 2.548 179.501 176.870 0.138 0.000 1.083 90 L CA 1.229 56.216 54.840 0.244 0.000 0.752 90 L CB -0.293 41.914 42.059 0.246 0.000 0.899 90 L HN 0.148 nan 8.230 nan 0.000 0.433 91 R N -0.470 120.117 120.500 0.145 0.000 2.062 91 R HA -0.148 4.170 4.340 -0.037 0.000 0.231 91 R C 2.321 178.630 176.300 0.015 0.000 1.136 91 R CA 1.250 57.431 56.100 0.136 0.000 0.948 91 R CB -0.246 30.157 30.300 0.172 0.000 0.845 91 R HN 0.417 nan 8.270 nan 0.000 0.430 92 Q N -0.080 119.743 119.800 0.037 0.000 2.234 92 Q HA -0.102 4.216 4.340 -0.037 0.000 0.206 92 Q C 0.959 176.953 176.000 -0.009 0.000 0.980 92 Q CA 0.932 56.746 55.803 0.019 0.000 0.869 92 Q CB 0.046 28.804 28.738 0.035 0.000 0.912 92 Q HN 0.356 nan 8.270 nan 0.000 0.436 93 N N 0.009 118.706 118.700 -0.006 0.000 2.203 93 N HA 0.055 4.774 4.740 -0.037 0.000 0.207 93 N C -0.731 174.660 175.510 -0.199 0.000 1.130 93 N CA 0.064 53.100 53.050 -0.024 0.000 0.861 93 N CB 0.670 39.244 38.487 0.144 0.000 1.005 93 N HN 0.096 nan 8.380 nan 0.000 0.507 94 K N 0.135 120.251 120.400 -0.473 0.000 3.077 94 K HA -0.223 4.075 4.320 -0.037 0.000 0.264 94 K C 0.659 176.860 176.600 -0.665 0.000 1.008 94 K CA 0.462 56.070 56.287 -1.131 0.000 0.740 94 K CB -1.722 30.384 32.500 -0.657 0.000 1.273 94 K HN 0.445 nan 8.250 nan 0.000 0.477 95 G N -1.230 107.395 108.800 -0.292 0.000 2.148 95 G HA2 -0.315 3.623 3.960 -0.037 0.000 0.254 95 G HA3 -0.315 3.623 3.960 -0.037 0.000 0.254 95 G C 0.113 174.970 174.900 -0.071 0.000 0.981 95 G CA 0.117 45.224 45.100 0.012 0.000 0.670 95 G HN 0.318 nan 8.290 nan 0.000 0.528 96 V N 2.115 121.942 119.914 -0.146 0.000 2.348 96 V HA 0.474 4.572 4.120 -0.037 0.000 0.270 96 V C 1.704 177.496 176.094 -0.503 0.000 1.037 96 V CA -0.055 62.110 62.300 -0.226 0.000 0.872 96 V CB 0.981 32.700 31.823 -0.173 0.000 1.002 96 V HN 0.501 nan 8.190 nan 0.000 0.464 97 I N 0.721 120.943 120.570 -0.579 0.000 3.603 97 I HA 0.106 4.254 4.170 -0.037 0.000 0.297 97 I C 1.687 177.270 176.117 -0.890 0.000 1.269 97 I CA 0.510 61.150 61.300 -1.100 0.000 1.361 97 I CB -0.164 37.579 38.000 -0.428 0.000 1.063 97 I HN 0.484 nan 8.210 nan 0.000 0.448 98 N N 2.622 121.046 118.700 -0.461 0.000 2.348 98 N HA -0.103 4.615 4.740 -0.037 0.000 0.185 98 N C 1.716 177.122 175.510 -0.172 0.000 1.019 98 N CA 1.643 54.549 53.050 -0.239 0.000 0.880 98 N CB -0.235 38.161 38.487 -0.151 0.000 0.965 98 N HN 0.624 nan 8.380 nan 0.000 0.437 99 G N -0.869 107.804 108.800 -0.211 0.000 3.314 99 G HA2 0.175 4.113 3.960 -0.037 0.000 0.238 99 G HA3 0.175 4.113 3.960 -0.037 0.000 0.238 99 G C 0.117 175.157 174.900 0.233 0.000 1.184 99 G CA -0.413 44.688 45.100 0.002 0.000 0.806 99 G HN 0.132 nan 8.290 nan 0.000 0.536 100 F N 0.889 120.848 119.950 0.015 0.000 2.399 100 F HA 0.346 4.851 4.527 -0.037 0.000 0.328 100 F C -1.531 174.282 175.800 0.021 0.000 1.084 100 F CA -2.847 55.166 58.000 0.022 0.000 1.053 100 F CB 1.570 40.591 39.000 0.034 0.000 1.209 100 F HN -0.098 nan 8.300 nan 0.000 0.502 101 P HA -0.033 nan 4.420 nan 0.000 0.265 101 P C 0.368 177.742 177.300 0.124 0.000 1.193 101 P CA 0.086 63.258 63.100 0.120 0.000 0.765 101 P CB 0.926 32.668 31.700 0.071 0.000 0.823 102 S N 2.179 117.932 115.700 0.088 0.000 2.465 102 S HA -0.235 4.213 4.470 -0.037 0.000 0.241 102 S C 1.403 176.049 174.600 0.077 0.000 1.000 102 S CA 1.393 59.640 58.200 0.078 0.000 0.964 102 S CB -1.040 62.191 63.200 0.052 0.000 0.763 102 S HN 0.402 nan 8.310 nan 0.000 0.512 103 N N 1.589 120.331 118.700 0.070 0.000 2.084 103 N HA 0.016 4.734 4.740 -0.037 0.000 0.190 103 N C 1.560 177.119 175.510 0.083 0.000 1.030 103 N CA 1.191 54.278 53.050 0.062 0.000 0.849 103 N CB -0.463 38.051 38.487 0.045 0.000 1.012 103 N HN 0.262 nan 8.380 nan 0.000 0.423 104 L N 0.826 122.113 121.223 0.105 0.000 2.141 104 L HA 0.085 4.403 4.340 -0.037 0.000 0.209 104 L C 1.591 178.590 176.870 0.215 0.000 1.094 104 L CA 1.205 56.132 54.840 0.143 0.000 0.763 104 L CB -0.325 41.806 42.059 0.119 0.000 0.908 104 L HN 0.251 nan 8.230 nan 0.000 0.437 105 I N -0.898 119.797 120.570 0.208 0.000 2.394 105 I HA -0.300 3.848 4.170 -0.037 0.000 0.251 105 I C 2.433 178.624 176.117 0.123 0.000 1.136 105 I CA 1.183 62.585 61.300 0.170 0.000 1.425 105 I CB -0.322 37.740 38.000 0.103 0.000 1.079 105 I HN 0.273 nan 8.210 nan 0.000 0.425 106 K N 0.581 121.041 120.400 0.100 0.000 2.103 106 K HA -0.185 4.113 4.320 -0.037 0.000 0.204 106 K C 2.234 178.883 176.600 0.083 0.000 1.052 106 K CA 0.957 57.290 56.287 0.077 0.000 0.945 106 K CB 0.020 32.555 32.500 0.058 0.000 0.722 106 K HN 0.237 nan 8.250 nan 0.000 0.443 107 Q N 0.315 120.173 119.800 0.096 0.000 2.050 107 Q HA -0.158 4.160 4.340 -0.037 0.000 0.202 107 Q C 1.926 177.995 176.000 0.116 0.000 0.980 107 Q CA 1.663 57.521 55.803 0.092 0.000 0.840 107 Q CB 0.117 28.914 28.738 0.098 0.000 0.898 107 Q HN 0.159 nan 8.270 nan 0.000 0.424 108 V N 1.045 121.067 119.914 0.181 0.000 2.343 108 V HA -0.241 3.857 4.120 -0.037 0.000 0.247 108 V C 1.992 178.212 176.094 0.211 0.000 1.051 108 V CA 2.010 64.466 62.300 0.261 0.000 1.036 108 V CB -0.491 31.520 31.823 0.314 0.000 0.654 108 V HN 0.386 nan 8.190 nan 0.000 0.451 109 E N -0.273 120.013 120.200 0.143 0.000 2.150 109 E HA -0.161 4.167 4.350 -0.037 0.000 0.193 109 E C 2.206 178.860 176.600 0.089 0.000 0.985 109 E CA 1.032 57.495 56.400 0.106 0.000 0.814 109 E CB -0.096 29.648 29.700 0.072 0.000 0.752 109 E HN 0.510 nan 8.360 nan 0.000 0.466 110 L N 0.391 121.657 121.223 0.071 0.000 2.131 110 L HA -0.126 4.192 4.340 -0.037 0.000 0.206 110 L C 2.336 179.214 176.870 0.014 0.000 1.087 110 L CA 0.455 55.315 54.840 0.034 0.000 0.767 110 L CB -0.144 41.927 42.059 0.019 0.000 0.917 110 L HN 0.154 nan 8.230 nan 0.000 0.441 111 L N -0.276 120.964 121.223 0.028 0.000 2.012 111 L HA -0.263 4.055 4.340 -0.037 0.000 0.210 111 L C 2.233 179.212 176.870 0.181 0.000 1.073 111 L CA 1.322 56.151 54.840 -0.018 0.000 0.748 111 L CB -0.547 41.440 42.059 -0.119 0.000 0.891 111 L HN 0.308 nan 8.230 nan 0.000 0.431 112 D N -0.332 120.249 120.400 0.302 0.000 2.144 112 D HA -0.204 4.414 4.640 -0.037 0.000 0.200 112 D C 2.055 178.501 176.300 0.242 0.000 0.978 112 D CA 1.080 55.293 54.000 0.355 0.000 0.833 112 D CB -0.122 40.812 40.800 0.223 0.000 0.961 112 D HN 0.237 nan 8.370 nan 0.000 0.470 113 K N 0.853 121.328 120.400 0.125 0.000 2.148 113 K HA -0.109 4.189 4.320 -0.037 0.000 0.204 113 K C 2.075 178.687 176.600 0.019 0.000 1.050 113 K CA 1.270 57.595 56.287 0.064 0.000 0.942 113 K CB 0.085 32.606 32.500 0.035 0.000 0.724 113 K HN 0.123 nan 8.250 nan 0.000 0.446 114 S N -0.225 115.445 115.700 -0.051 0.000 2.423 114 S HA -0.111 4.337 4.470 -0.037 0.000 0.231 114 S C 1.705 176.153 174.600 -0.253 0.000 1.014 114 S CA 0.650 58.735 58.200 -0.193 0.000 0.965 114 S CB -0.513 62.501 63.200 -0.311 0.000 0.785 114 S HN 0.255 nan 8.310 nan 0.000 0.495 115 F N 2.822 122.732 119.950 -0.066 0.000 2.365 115 F HA 0.139 4.643 4.527 -0.039 0.000 0.300 115 F C 2.251 178.015 175.800 -0.061 0.000 1.090 115 F CA 0.378 58.337 58.000 -0.069 0.000 1.408 115 F CB -0.637 38.356 39.000 -0.011 0.000 1.060 115 F HN 0.212 nan 8.300 nan 0.000 0.534 116 N N 0.491 119.256 118.700 0.108 0.000 2.348 116 N HA -0.152 4.566 4.740 -0.037 0.000 0.185 116 N C 1.422 176.939 175.510 0.011 0.000 1.019 116 N CA 1.134 54.216 53.050 0.055 0.000 0.880 116 N CB -0.190 38.319 38.487 0.038 0.000 0.965 116 N HN 0.366 nan 8.380 nan 0.000 0.437 117 K N -0.590 119.780 120.400 -0.052 0.000 2.354 117 K HA 0.271 4.569 4.320 -0.037 0.000 0.194 117 K C 0.265 176.756 176.600 -0.182 0.000 1.045 117 K CA 0.193 56.427 56.287 -0.089 0.000 1.026 117 K CB 0.556 32.985 32.500 -0.118 0.000 0.866 117 K HN 0.042 nan 8.250 nan 0.000 0.530 118 M N 2.074 121.516 119.600 -0.264 0.000 2.131 118 M HA 0.257 4.715 4.480 -0.037 0.000 0.345 118 M C -1.039 175.278 176.300 0.027 0.000 1.060 118 M CA -0.068 54.997 55.300 -0.391 0.000 1.011 118 M CB 1.022 33.223 32.600 -0.664 0.000 1.328 118 M HN -0.185 nan 8.290 nan 0.000 0.396 119 K N 0.914 121.383 120.400 0.116 0.000 2.426 119 K HA 0.472 4.770 4.320 -0.037 0.000 0.251 119 K C -0.433 176.292 176.600 0.208 0.000 0.941 119 K CA -0.747 55.637 56.287 0.162 0.000 0.808 119 K CB 2.829 35.401 32.500 0.119 0.000 1.265 119 K HN 0.318 nan 8.250 nan 0.000 0.432 120 T N 2.215 116.912 114.554 0.239 0.000 2.817 120 T HA 0.220 4.548 4.350 -0.037 0.000 0.293 120 T C -1.654 173.202 174.700 0.260 0.000 0.964 120 T CA -1.928 60.366 62.100 0.323 0.000 1.085 120 T CB 0.650 69.763 68.868 0.409 0.000 0.921 120 T HN 0.314 nan 8.240 nan 0.000 0.502 121 P HA 0.099 nan 4.420 nan 0.000 0.245 121 P C -0.141 177.281 177.300 0.203 0.000 1.212 121 P CA 0.437 63.658 63.100 0.201 0.000 0.774 121 P CB 0.097 31.902 31.700 0.175 0.000 0.999 122 E N -1.712 118.637 120.200 0.249 0.000 2.454 122 E HA 0.359 4.687 4.350 -0.037 0.000 0.279 122 E C -0.994 175.656 176.600 0.084 0.000 1.029 122 E CA -1.155 55.324 56.400 0.131 0.000 0.831 122 E CB 0.006 29.773 29.700 0.112 0.000 1.405 122 E HN -0.320 nan 8.360 nan 0.000 0.463 123 N N 0.873 119.543 118.700 -0.051 0.000 2.468 123 N HA 0.305 5.023 4.740 -0.037 0.000 0.265 123 N C -0.448 175.064 175.510 0.003 0.000 1.199 123 N CA 0.219 53.196 53.050 -0.121 0.000 0.928 123 N CB 0.071 38.172 38.487 -0.642 0.000 1.059 123 N HN 0.503 nan 8.380 nan 0.000 0.467 124 I N -2.021 118.661 120.570 0.187 0.000 2.894 124 I HA 0.500 4.648 4.170 -0.037 0.000 0.302 124 I C -0.669 175.498 176.117 0.083 0.000 1.188 124 I CA -1.090 60.240 61.300 0.051 0.000 1.014 124 I CB 1.862 39.841 38.000 -0.035 0.000 1.242 124 I HN -0.039 nan 8.210 nan 0.000 0.430 125 M N 5.138 124.712 119.600 -0.043 0.000 2.144 125 M HA 0.545 5.003 4.480 -0.037 0.000 0.356 125 M C -0.724 175.454 176.300 -0.202 0.000 1.217 125 M CA -0.200 54.982 55.300 -0.196 0.000 1.087 125 M CB 1.023 33.473 32.600 -0.251 0.000 1.609 125 M HN 0.581 nan 8.290 nan 0.000 0.467 126 L N 2.853 123.918 121.223 -0.264 0.000 2.313 126 L HA 0.715 5.033 4.340 -0.037 0.000 0.268 126 L C -1.045 175.552 176.870 -0.456 0.000 1.010 126 L CA -0.677 54.089 54.840 -0.123 0.000 0.814 126 L CB 1.708 43.840 42.059 0.122 0.000 1.304 126 L HN 0.455 nan 8.230 nan 0.000 0.441 127 F N 0.181 120.207 119.950 0.126 0.000 2.576 127 F HA 0.724 5.266 4.527 0.024 0.000 0.313 127 F C -0.132 175.583 175.800 -0.141 0.000 1.078 127 F CA -0.676 57.313 58.000 -0.017 0.000 0.921 127 F CB 2.130 41.184 39.000 0.090 0.000 1.232 127 F HN 0.287 nan 8.300 nan 0.000 0.459 128 R N 0.353 120.637 120.500 -0.360 0.000 2.629 128 R HA 0.699 5.017 4.340 -0.037 0.000 0.266 128 R C -1.411 174.277 176.300 -1.020 0.000 1.051 128 R CA -0.835 54.823 56.100 -0.736 0.000 0.895 128 R CB 2.254 32.386 30.300 -0.280 0.000 1.246 128 R HN 0.909 nan 8.270 nan 0.000 0.459 129 G N 1.601 109.701 108.800 -1.167 0.000 2.452 129 G HA2 0.511 4.449 3.960 -0.037 0.000 0.324 129 G HA3 0.511 4.449 3.960 -0.037 0.000 0.324 129 G C -1.356 173.355 174.900 -0.315 0.000 1.214 129 G CA -0.264 44.475 45.100 -0.601 0.000 0.947 129 G HN 0.510 nan 8.290 nan 0.000 0.478 130 D N 0.346 120.589 120.400 -0.261 0.000 2.645 130 D HA 0.294 4.912 4.640 -0.037 0.000 0.228 130 D C -0.903 175.353 176.300 -0.073 0.000 1.148 130 D CA -0.383 53.491 54.000 -0.210 0.000 0.860 130 D CB 2.920 43.426 40.800 -0.490 0.000 1.548 130 D HN 0.233 nan 8.370 nan 0.000 0.460 131 D N 0.510 120.916 120.400 0.009 0.000 2.387 131 D HA 0.208 4.826 4.640 -0.037 0.000 0.251 131 D C -1.407 174.954 176.300 0.101 0.000 1.141 131 D CA -1.495 52.538 54.000 0.055 0.000 0.987 131 D CB 0.791 41.632 40.800 0.067 0.000 1.116 131 D HN -0.035 nan 8.370 nan 0.000 0.491 132 P HA -0.106 nan 4.420 nan 0.000 0.218 132 P C 0.872 178.289 177.300 0.196 0.000 1.148 132 P CA 1.359 64.549 63.100 0.151 0.000 0.822 132 P CB 0.127 31.919 31.700 0.154 0.000 0.784 133 A N -1.189 121.737 122.820 0.177 0.000 2.070 133 A HA -0.224 4.074 4.320 -0.037 0.000 0.220 133 A C 2.149 179.848 177.584 0.191 0.000 1.159 133 A CA 1.150 53.294 52.037 0.178 0.000 0.656 133 A CB -1.854 17.228 19.000 0.137 0.000 0.800 133 A HN 0.221 nan 8.150 nan 0.000 0.453 134 Y N 0.552 120.891 120.300 0.064 0.000 2.256 134 Y HA -0.164 4.367 4.550 -0.032 0.000 0.288 134 Y C 1.618 177.529 175.900 0.018 0.000 1.155 134 Y CA 1.835 59.953 58.100 0.029 0.000 1.203 134 Y CB -0.231 38.214 38.460 -0.025 0.000 0.980 134 Y HN 0.243 nan 8.280 nan 0.000 0.530 135 L N -0.100 121.112 121.223 -0.018 0.000 2.395 135 L HA 0.232 4.550 4.340 -0.037 0.000 0.218 135 L C 1.060 178.132 176.870 0.336 0.000 1.130 135 L CA 0.487 55.299 54.840 -0.046 0.000 0.826 135 L CB -0.661 41.222 42.059 -0.293 0.000 0.941 135 L HN 0.442 nan 8.230 nan 0.000 0.451 136 G N -1.112 107.869 108.800 0.303 0.000 2.357 136 G HA2 -0.133 3.805 3.960 -0.037 0.000 0.643 136 G HA3 -0.133 3.805 3.960 -0.037 0.000 0.643 136 G C 0.414 175.459 174.900 0.242 0.000 1.358 136 G CA -0.185 45.087 45.100 0.288 0.000 0.986 136 G HN -0.004 nan 8.290 nan 0.000 0.620 137 T N -1.602 113.028 114.554 0.126 0.000 2.833 137 T HA -0.096 4.232 4.350 -0.037 0.000 0.269 137 T C 1.915 176.627 174.700 0.020 0.000 1.054 137 T CA 2.103 64.246 62.100 0.072 0.000 1.135 137 T CB -0.206 68.685 68.868 0.037 0.000 0.869 137 T HN 0.957 nan 8.240 nan 0.000 0.466 138 E N 0.702 120.862 120.200 -0.066 0.000 2.338 138 E HA -0.082 4.246 4.350 -0.037 0.000 0.197 138 E C 1.173 177.539 176.600 -0.389 0.000 1.007 138 E CA 0.737 56.977 56.400 -0.267 0.000 0.849 138 E CB -0.507 28.940 29.700 -0.423 0.000 0.774 138 E HN 0.620 nan 8.360 nan 0.000 0.506 139 F N 1.032 121.014 119.950 0.053 0.000 2.717 139 F HA 0.206 4.713 4.527 -0.034 0.000 0.295 139 F C 2.587 178.426 175.800 0.065 0.000 1.117 139 F CA 0.053 58.093 58.000 0.067 0.000 1.361 139 F CB -0.092 38.964 39.000 0.095 0.000 1.112 139 F HN -0.024 nan 8.300 nan 0.000 0.594 140 Q N 1.168 121.085 119.800 0.195 0.000 2.133 140 Q HA -0.258 4.060 4.340 -0.037 0.000 0.208 140 Q C 0.512 176.575 176.000 0.105 0.000 0.991 140 Q CA 2.400 58.286 55.803 0.139 0.000 0.867 140 Q CB -0.240 28.555 28.738 0.096 0.000 0.911 140 Q HN 0.454 nan 8.270 nan 0.000 0.417 141 N N -1.834 116.911 118.700 0.075 0.000 2.238 141 N HA 0.076 4.794 4.740 -0.037 0.000 0.235 141 N C -0.061 175.479 175.510 0.051 0.000 1.209 141 N CA 0.525 53.608 53.050 0.055 0.000 0.879 141 N CB 1.216 39.722 38.487 0.032 0.000 1.136 141 N HN 0.256 nan 8.380 nan 0.000 0.517 142 T N -2.942 111.657 114.554 0.076 0.000 2.954 142 T HA 0.133 4.461 4.350 -0.037 0.000 0.252 142 T C 1.397 176.185 174.700 0.146 0.000 0.983 142 T CA -0.178 61.968 62.100 0.078 0.000 0.941 142 T CB -0.013 68.866 68.868 0.019 0.000 1.141 142 T HN -0.033 nan 8.240 nan 0.000 0.500 143 L N 0.873 122.220 121.223 0.207 0.000 2.093 143 L HA 0.426 4.744 4.340 -0.037 0.000 0.208 143 L C 0.422 177.380 176.870 0.146 0.000 1.085 143 L CA 1.402 56.380 54.840 0.230 0.000 0.755 143 L CB -0.321 41.876 42.059 0.230 0.000 0.904 143 L HN 0.333 nan 8.230 nan 0.000 0.435 144 L N 0.214 121.502 121.223 0.108 0.000 2.309 144 L HA 0.308 4.626 4.340 -0.037 0.000 0.282 144 L C -0.033 176.873 176.870 0.060 0.000 1.036 144 L CA -0.716 54.169 54.840 0.074 0.000 0.806 144 L CB 1.042 43.137 42.059 0.061 0.000 1.220 144 L HN 0.043 nan 8.230 nan 0.000 0.429 145 N N 0.286 119.015 118.700 0.047 0.000 2.381 145 N HA 0.067 4.785 4.740 -0.037 0.000 0.254 145 N C 1.094 176.621 175.510 0.029 0.000 1.264 145 N CA 0.076 53.148 53.050 0.036 0.000 0.942 145 N CB 1.221 39.725 38.487 0.029 0.000 1.190 145 N HN 0.677 nan 8.380 nan 0.000 0.495 146 S N 0.556 116.271 115.700 0.024 0.000 2.383 146 S HA -0.227 4.221 4.470 -0.037 0.000 0.229 146 S C 1.112 175.722 174.600 0.016 0.000 1.030 146 S CA 1.402 59.614 58.200 0.020 0.000 1.002 146 S CB -0.487 62.723 63.200 0.016 0.000 0.829 146 S HN 0.746 nan 8.310 nan 0.000 0.467 147 N N 1.483 120.192 118.700 0.014 0.000 2.521 147 N HA 0.259 4.977 4.740 -0.037 0.000 0.188 147 N C 1.215 176.730 175.510 0.009 0.000 1.146 147 N CA 0.769 53.825 53.050 0.010 0.000 0.893 147 N CB -0.519 37.973 38.487 0.007 0.000 0.975 147 N HN 0.659 nan 8.380 nan 0.000 0.451 148 G N -1.510 107.298 108.800 0.013 0.000 2.176 148 G HA2 -0.253 3.685 3.960 -0.037 0.000 0.232 148 G HA3 -0.253 3.685 3.960 -0.037 0.000 0.232 148 G C 0.009 174.914 174.900 0.009 0.000 0.986 148 G CA 0.299 45.406 45.100 0.012 0.000 0.643 148 G HN 0.551 nan 8.290 nan 0.000 0.522 149 T N 1.897 116.455 114.554 0.007 0.000 2.913 149 T HA 0.640 4.968 4.350 -0.037 0.000 0.287 149 T C 0.728 175.434 174.700 0.009 0.000 1.008 149 T CA -0.612 61.487 62.100 -0.002 0.000 1.067 149 T CB 1.902 70.766 68.868 -0.007 0.000 0.996 149 T HN 0.196 nan 8.240 nan 0.000 0.513 150 I N 3.224 123.791 120.570 -0.005 0.000 2.533 150 I HA 0.034 4.182 4.170 -0.037 0.000 0.284 150 I C 1.114 177.254 176.117 0.039 0.000 1.109 150 I CA -0.347 60.965 61.300 0.020 0.000 1.412 150 I CB -0.408 37.578 38.000 -0.022 0.000 1.396 150 I HN 0.727 nan 8.210 nan 0.000 0.543 151 N N 5.272 124.022 118.700 0.082 0.000 2.454 151 N HA -0.076 4.642 4.740 -0.037 0.000 0.260 151 N C 0.859 176.450 175.510 0.136 0.000 1.218 151 N CA 0.170 53.277 53.050 0.095 0.000 0.904 151 N CB 1.000 39.550 38.487 0.106 0.000 1.065 151 N HN 0.435 nan 8.380 nan 0.000 0.462 152 K N 1.948 122.415 120.400 0.111 0.000 2.057 152 K HA -0.018 4.280 4.320 -0.037 0.000 0.206 152 K C 1.698 178.423 176.600 0.208 0.000 1.050 152 K CA 1.534 57.910 56.287 0.148 0.000 0.935 152 K CB -0.186 32.369 32.500 0.091 0.000 0.715 152 K HN 0.571 nan 8.250 nan 0.000 0.439 153 T N 0.342 114.985 114.554 0.148 0.000 2.777 153 T HA -0.108 4.220 4.350 -0.037 0.000 0.266 153 T C 1.823 176.624 174.700 0.169 0.000 1.040 153 T CA 1.226 63.404 62.100 0.130 0.000 1.141 153 T CB -0.382 68.536 68.868 0.084 0.000 0.868 153 T HN 0.313 nan 8.240 nan 0.000 0.444 154 A N 1.479 124.423 122.820 0.207 0.000 1.883 154 A HA -0.077 4.221 4.320 -0.037 0.000 0.217 154 A C 2.017 179.814 177.584 0.355 0.000 1.186 154 A CA 1.588 53.813 52.037 0.313 0.000 0.624 154 A CB -1.100 18.090 19.000 0.315 0.000 0.822 154 A HN 0.482 nan 8.150 nan 0.000 0.444 155 F N 0.990 121.023 119.950 0.138 0.000 2.126 155 F HA -0.182 4.323 4.527 -0.037 0.000 0.299 155 F C 2.196 178.039 175.800 0.073 0.000 1.096 155 F CA 2.184 60.227 58.000 0.072 0.000 1.255 155 F CB -0.087 38.939 39.000 0.042 0.000 0.997 155 F HN 0.239 nan 8.300 nan 0.000 0.479 156 E N 0.464 120.650 120.200 -0.023 0.000 2.106 156 E HA -0.149 4.179 4.350 -0.037 0.000 0.192 156 E C 2.182 178.726 176.600 -0.094 0.000 0.984 156 E CA 0.782 57.105 56.400 -0.129 0.000 0.806 156 E CB -0.268 29.454 29.700 0.036 0.000 0.750 156 E HN 0.408 nan 8.360 nan 0.000 0.458 157 K N 0.668 121.097 120.400 0.047 0.000 2.057 157 K HA -0.018 4.280 4.320 -0.037 0.000 0.206 157 K C 2.092 178.782 176.600 0.150 0.000 1.050 157 K CA 0.996 57.362 56.287 0.132 0.000 0.935 157 K CB -0.375 32.266 32.500 0.235 0.000 0.715 157 K HN 0.060 nan 8.250 nan 0.000 0.439 158 A N 1.959 124.813 122.820 0.057 0.000 1.902 158 A HA -0.180 4.118 4.320 -0.037 0.000 0.217 158 A C 2.126 179.635 177.584 -0.126 0.000 1.181 158 A CA 1.545 53.464 52.037 -0.196 0.000 0.623 158 A CB -0.302 18.433 19.000 -0.442 0.000 0.818 158 A HN 0.229 nan 8.150 nan 0.000 0.443 159 K N -0.484 119.737 120.400 -0.299 0.000 2.057 159 K HA -0.088 4.210 4.320 -0.037 0.000 0.207 159 K C 2.307 178.823 176.600 -0.139 0.000 1.049 159 K CA 1.133 57.258 56.287 -0.270 0.000 0.931 159 K CB -0.322 31.918 32.500 -0.434 0.000 0.714 159 K HN 0.454 nan 8.250 nan 0.000 0.440 160 A N 1.665 124.412 122.820 -0.122 0.000 1.933 160 A HA -0.186 4.112 4.320 -0.037 0.000 0.218 160 A C 2.034 179.541 177.584 -0.128 0.000 1.175 160 A CA 1.488 53.469 52.037 -0.094 0.000 0.628 160 A CB -0.278 18.683 19.000 -0.064 0.000 0.814 160 A HN 0.205 nan 8.150 nan 0.000 0.444 161 K N -2.339 117.953 120.400 -0.179 0.000 2.155 161 K HA -0.036 4.262 4.320 -0.037 0.000 0.203 161 K C 0.740 177.005 176.600 -0.558 0.000 1.052 161 K CA 1.413 57.453 56.287 -0.411 0.000 0.948 161 K CB -0.081 32.076 32.500 -0.571 0.000 0.728 161 K HN 0.452 nan 8.250 nan 0.000 0.448 162 F N -0.478 119.400 119.950 -0.121 0.000 2.819 162 F HA 0.195 4.702 4.527 -0.034 0.000 0.325 162 F C 0.091 175.802 175.800 -0.149 0.000 1.041 162 F CA -0.783 57.133 58.000 -0.139 0.000 1.184 162 F CB 0.177 39.090 39.000 -0.145 0.000 1.019 162 F HN -0.124 nan 8.300 nan 0.000 0.590 163 L N 1.810 123.051 121.223 0.030 0.000 2.490 163 L HA 0.126 4.444 4.340 -0.037 0.000 0.274 163 L C 0.991 177.825 176.870 -0.060 0.000 1.201 163 L CA 0.072 54.897 54.840 -0.025 0.000 0.869 163 L CB -0.292 41.743 42.059 -0.040 0.000 1.123 163 L HN 0.354 nan 8.230 nan 0.000 0.484 164 N N 1.357 119.996 118.700 -0.101 0.000 2.693 164 N HA -0.219 4.499 4.740 -0.037 0.000 0.249 164 N C -0.959 174.424 175.510 -0.212 0.000 1.119 164 N CA 1.166 54.148 53.050 -0.113 0.000 0.717 164 N CB -0.519 37.999 38.487 0.052 0.000 1.071 164 N HN 0.552 nan 8.380 nan 0.000 0.555 165 K N -0.011 120.194 120.400 -0.324 0.000 2.238 165 K HA 0.422 4.720 4.320 -0.037 0.000 0.239 165 K C -0.377 176.047 176.600 -0.293 0.000 0.987 165 K CA -0.648 55.515 56.287 -0.207 0.000 0.857 165 K CB 0.758 33.206 32.500 -0.088 0.000 1.154 165 K HN -0.005 nan 8.250 nan 0.000 0.439 166 D N 0.975 121.321 120.400 -0.092 0.000 2.225 166 D HA 0.313 4.931 4.640 -0.037 0.000 0.249 166 D C -0.307 175.883 176.300 -0.183 0.000 1.052 166 D CA -0.152 53.796 54.000 -0.087 0.000 0.909 166 D CB 1.186 41.976 40.800 -0.016 0.000 1.186 166 D HN 0.235 nan 8.370 nan 0.000 0.431 167 R N 1.428 121.698 120.500 -0.383 0.000 2.621 167 R HA 0.479 4.797 4.340 -0.037 0.000 0.284 167 R C -1.724 174.189 176.300 -0.646 0.000 0.998 167 R CA -0.829 54.966 56.100 -0.510 0.000 0.895 167 R CB 1.141 31.047 30.300 -0.656 0.000 1.195 167 R HN 0.255 nan 8.270 nan 0.000 0.450 168 L N 3.001 123.943 121.223 -0.469 0.000 2.296 168 L HA 0.491 4.809 4.340 -0.037 0.000 0.286 168 L C -0.984 175.591 176.870 -0.492 0.000 1.023 168 L CA -0.221 54.305 54.840 -0.524 0.000 0.812 168 L CB 1.524 43.226 42.059 -0.595 0.000 1.223 168 L HN 0.629 nan 8.230 nan 0.000 0.421 169 E N 3.133 123.100 120.200 -0.389 0.000 2.129 169 E HA 0.231 4.559 4.350 -0.037 0.000 0.268 169 E C -0.461 175.987 176.600 -0.253 0.000 0.900 169 E CA -0.105 56.180 56.400 -0.191 0.000 0.755 169 E CB 0.771 30.509 29.700 0.063 0.000 1.117 169 E HN 0.537 nan 8.360 nan 0.000 0.410 170 Y N 2.187 122.472 120.300 -0.024 0.000 2.286 170 Y HA 0.197 4.726 4.550 -0.036 0.000 0.293 170 Y C 1.535 177.426 175.900 -0.014 0.000 1.124 170 Y CA 1.194 59.299 58.100 0.009 0.000 1.178 170 Y CB -0.229 38.265 38.460 0.057 0.000 1.010 170 Y HN 0.577 nan 8.280 nan 0.000 0.536 171 G N -1.453 107.444 108.800 0.161 0.000 2.616 171 G HA2 0.176 4.114 3.960 -0.037 0.000 0.268 171 G HA3 0.176 4.114 3.960 -0.037 0.000 0.268 171 G C -1.125 173.774 174.900 -0.002 0.000 1.213 171 G CA -0.528 44.644 45.100 0.120 0.000 0.926 171 G HN 0.094 nan 8.290 nan 0.000 0.523 172 Y N -1.057 119.343 120.300 0.167 0.000 2.379 172 Y HA 0.335 4.862 4.550 -0.038 0.000 0.337 172 Y C 0.872 176.854 175.900 0.136 0.000 1.238 172 Y CA 0.197 58.349 58.100 0.086 0.000 1.405 172 Y CB 0.787 39.216 38.460 -0.051 0.000 1.310 172 Y HN 0.141 nan 8.280 nan 0.000 0.569 173 I N 2.352 123.047 120.570 0.208 0.000 2.355 173 I HA 0.228 4.376 4.170 -0.037 0.000 0.288 173 I C -0.476 175.751 176.117 0.185 0.000 0.999 173 I CA -0.665 60.727 61.300 0.154 0.000 1.163 173 I CB 1.251 39.245 38.000 -0.011 0.000 1.316 173 I HN 0.580 nan 8.210 nan 0.000 0.454 174 S N 3.994 119.838 115.700 0.240 0.000 2.513 174 S HA 0.694 5.142 4.470 -0.037 0.000 0.276 174 S C 0.013 174.744 174.600 0.219 0.000 1.254 174 S CA -0.467 57.882 58.200 0.250 0.000 1.053 174 S CB 1.249 64.622 63.200 0.289 0.000 0.958 174 S HN 0.738 nan 8.310 nan 0.000 0.491 175 T N -0.672 114.027 114.554 0.241 0.000 2.742 175 T HA 0.780 5.108 4.350 -0.037 0.000 0.282 175 T C -0.387 174.526 174.700 0.355 0.000 1.025 175 T CA -0.783 61.487 62.100 0.283 0.000 1.020 175 T CB 1.469 70.488 68.868 0.251 0.000 1.317 175 T HN 0.843 nan 8.240 nan 0.000 0.538 176 S N -1.073 114.888 115.700 0.434 0.000 2.569 176 S HA 0.500 4.948 4.470 -0.037 0.000 0.280 176 S C 0.704 175.583 174.600 0.464 0.000 1.111 176 S CA -0.966 57.484 58.200 0.417 0.000 0.887 176 S CB 1.162 64.612 63.200 0.416 0.000 1.095 176 S HN 0.719 nan 8.310 nan 0.000 0.476 177 L N 2.117 123.578 121.223 0.397 0.000 2.362 177 L HA 0.108 4.426 4.340 -0.037 0.000 0.219 177 L C 0.532 177.706 176.870 0.508 0.000 1.134 177 L CA 0.989 56.084 54.840 0.426 0.000 0.807 177 L CB -0.300 41.907 42.059 0.246 0.000 0.927 177 L HN 0.537 nan 8.230 nan 0.000 0.447 178 M N -1.912 117.910 119.600 0.370 0.000 2.631 178 M HA 0.218 4.676 4.480 -0.037 0.000 0.288 178 M C -0.454 175.748 176.300 -0.163 0.000 1.260 178 M CA -0.682 54.657 55.300 0.064 0.000 0.842 178 M CB 1.731 34.340 32.600 0.015 0.000 1.743 178 M HN -0.292 nan 8.290 nan 0.000 0.461 179 N N 2.111 120.389 118.700 -0.704 0.000 2.971 179 N HA 0.223 4.941 4.740 -0.037 0.000 0.294 179 N C -0.903 174.551 175.510 -0.094 0.000 1.210 179 N CA -0.245 52.571 53.050 -0.390 0.000 1.157 179 N CB -0.376 37.753 38.487 -0.596 0.000 1.450 179 N HN 0.525 nan 8.380 nan 0.000 0.527 180 V N 0.435 120.304 119.914 -0.076 0.000 3.237 180 V HA 0.138 4.236 4.120 -0.037 0.000 0.305 180 V C 1.493 177.436 176.094 -0.253 0.000 1.096 180 V CA 0.104 62.267 62.300 -0.230 0.000 1.130 180 V CB 0.635 32.254 31.823 -0.339 0.000 1.048 180 V HN 0.503 nan 8.190 nan 0.000 0.484 181 S N -0.349 115.236 115.700 -0.192 0.000 2.555 181 S HA -0.161 4.287 4.470 -0.037 0.000 0.230 181 S C 1.570 176.078 174.600 -0.154 0.000 0.978 181 S CA 1.157 59.279 58.200 -0.129 0.000 0.934 181 S CB -0.534 62.612 63.200 -0.090 0.000 0.766 181 S HN 0.922 nan 8.310 nan 0.000 0.533 182 Q N -0.226 119.395 119.800 -0.298 0.000 2.364 182 Q HA -0.050 4.268 4.340 -0.037 0.000 0.207 182 Q C 0.411 176.310 176.000 -0.168 0.000 0.970 182 Q CA 1.030 56.660 55.803 -0.289 0.000 0.888 182 Q CB -0.107 28.386 28.738 -0.409 0.000 0.951 182 Q HN 0.695 nan 8.270 nan 0.000 0.469 183 F N -1.013 118.928 119.950 -0.015 0.000 2.749 183 F HA 0.311 4.806 4.527 -0.053 0.000 0.300 183 F C 1.995 177.779 175.800 -0.027 0.000 1.103 183 F CA 0.048 58.037 58.000 -0.019 0.000 1.342 183 F CB -0.695 38.293 39.000 -0.020 0.000 1.098 183 F HN 0.045 nan 8.300 nan 0.000 0.586 184 A N 0.731 123.617 122.820 0.110 0.000 1.917 184 A HA -0.111 4.187 4.320 -0.037 0.000 0.219 184 A C 2.608 180.221 177.584 0.049 0.000 1.182 184 A CA 2.012 54.082 52.037 0.056 0.000 0.633 184 A CB -1.414 17.593 19.000 0.012 0.000 0.819 184 A HN 0.385 nan 8.150 nan 0.000 0.448 185 G N -0.680 108.150 108.800 0.051 0.000 2.443 185 G HA2 -0.054 3.884 3.960 -0.037 0.000 0.219 185 G HA3 -0.054 3.884 3.960 -0.037 0.000 0.219 185 G C 0.978 175.904 174.900 0.044 0.000 1.131 185 G CA -0.100 45.024 45.100 0.040 0.000 0.775 185 G HN 0.496 nan 8.290 nan 0.000 0.547 186 R N 0.712 121.250 120.500 0.064 0.000 2.438 186 R HA 0.149 4.467 4.340 -0.037 0.000 0.287 186 R C -1.612 174.695 176.300 0.013 0.000 1.077 186 R CA -1.311 54.814 56.100 0.042 0.000 1.034 186 R CB 1.081 31.410 30.300 0.049 0.000 0.993 186 R HN 0.122 nan 8.270 nan 0.000 0.459 187 P HA 0.036 nan 4.420 nan 0.000 0.241 187 P C 0.022 177.311 177.300 -0.019 0.000 1.191 187 P CA 0.915 64.016 63.100 0.002 0.000 0.771 187 P CB 0.469 32.183 31.700 0.023 0.000 0.929 188 I N 0.968 121.504 120.570 -0.056 0.000 2.447 188 I HA 0.306 4.454 4.170 -0.037 0.000 0.287 188 I C -0.250 175.756 176.117 -0.185 0.000 1.023 188 I CA -1.001 60.235 61.300 -0.106 0.000 1.083 188 I CB 2.198 40.126 38.000 -0.120 0.000 1.245 188 I HN -0.294 nan 8.210 nan 0.000 0.434 189 I N 4.990 125.458 120.570 -0.169 0.000 2.378 189 I HA 0.348 4.496 4.170 -0.037 0.000 0.291 189 I C 0.052 176.007 176.117 -0.270 0.000 0.992 189 I CA -0.296 60.878 61.300 -0.211 0.000 1.154 189 I CB 1.631 39.572 38.000 -0.097 0.000 1.315 189 I HN 0.472 nan 8.210 nan 0.000 0.448 190 T N 6.851 121.154 114.554 -0.419 0.000 2.779 190 T HA 0.376 4.704 4.350 -0.037 0.000 0.280 190 T C 0.053 174.362 174.700 -0.651 0.000 0.987 190 T CA -0.777 60.954 62.100 -0.614 0.000 0.966 190 T CB 1.128 69.437 68.868 -0.931 0.000 0.933 190 T HN 0.352 nan 8.240 nan 0.000 0.442 191 K N 3.253 123.300 120.400 -0.589 0.000 2.281 191 K HA 0.407 4.705 4.320 -0.037 0.000 0.272 191 K C -1.024 175.186 176.600 -0.651 0.000 1.048 191 K CA -0.530 55.375 56.287 -0.636 0.000 0.898 191 K CB 0.790 33.047 32.500 -0.406 0.000 1.128 191 K HN 0.373 nan 8.250 nan 0.000 0.460 192 F N 2.315 121.998 119.950 -0.445 0.000 2.411 192 F HA 0.243 4.748 4.527 -0.036 0.000 0.350 192 F C 0.625 176.203 175.800 -0.371 0.000 1.114 192 F CA -0.746 57.038 58.000 -0.360 0.000 1.135 192 F CB 1.041 39.857 39.000 -0.306 0.000 1.120 192 F HN 0.170 nan 8.300 nan 0.000 0.495 193 K N 3.168 123.445 120.400 -0.204 0.000 2.285 193 K HA 0.506 4.804 4.320 -0.037 0.000 0.286 193 K C -1.026 175.472 176.600 -0.169 0.000 1.072 193 K CA -0.418 55.562 56.287 -0.513 0.000 0.913 193 K CB 1.190 33.027 32.500 -1.106 0.000 1.067 193 K HN 0.322 nan 8.250 nan 0.000 0.479 194 V N 2.859 122.813 119.914 0.065 0.000 2.409 194 V HA 0.380 4.478 4.120 -0.037 0.000 0.291 194 V C 0.141 176.431 176.094 0.327 0.000 1.020 194 V CA -1.012 61.387 62.300 0.165 0.000 0.848 194 V CB 1.368 33.259 31.823 0.114 0.000 0.990 194 V HN 0.895 nan 8.190 nan 0.000 0.430 195 A N 4.245 127.222 122.820 0.262 0.000 2.332 195 A HA 0.439 4.737 4.320 -0.037 0.000 0.258 195 A C 0.401 178.055 177.584 0.118 0.000 1.087 195 A CA -0.389 51.761 52.037 0.188 0.000 0.802 195 A CB 0.230 19.312 19.000 0.136 0.000 1.042 195 A HN 0.857 nan 8.150 nan 0.000 0.489 196 K N 0.140 120.576 120.400 0.060 0.000 2.504 196 K HA 0.201 4.499 4.320 -0.037 0.000 0.278 196 K C 1.205 177.852 176.600 0.077 0.000 1.025 196 K CA 1.393 57.722 56.287 0.070 0.000 1.093 196 K CB -0.294 32.223 32.500 0.029 0.000 0.873 196 K HN 1.629 nan 8.250 nan 0.000 0.483 197 G N 2.314 111.173 108.800 0.098 0.000 2.217 197 G HA2 -0.262 3.676 3.960 -0.037 0.000 0.246 197 G HA3 -0.262 3.676 3.960 -0.037 0.000 0.246 197 G C -0.075 174.876 174.900 0.086 0.000 0.990 197 G CA 0.251 45.402 45.100 0.085 0.000 0.627 197 G HN 0.661 nan 8.290 nan 0.000 0.522 198 S N 0.777 116.533 115.700 0.094 0.000 2.579 198 S HA 0.415 4.863 4.470 -0.037 0.000 0.275 198 S C 0.473 175.130 174.600 0.095 0.000 1.345 198 S CA -0.082 58.164 58.200 0.076 0.000 1.031 198 S CB 1.061 64.305 63.200 0.072 0.000 0.892 198 S HN 0.469 nan 8.310 nan 0.000 0.529 199 K N 1.672 122.105 120.400 0.055 0.000 2.378 199 K HA 0.471 4.769 4.320 -0.037 0.000 0.288 199 K C -0.305 176.377 176.600 0.137 0.000 1.057 199 K CA 0.017 56.363 56.287 0.099 0.000 0.971 199 K CB 0.358 32.842 32.500 -0.028 0.000 0.975 199 K HN 0.661 nan 8.250 nan 0.000 0.475 200 A N 2.103 125.094 122.820 0.285 0.000 2.540 200 A HA 0.670 4.968 4.320 -0.037 0.000 0.297 200 A C -0.844 176.956 177.584 0.360 0.000 1.056 200 A CA -0.650 51.590 52.037 0.337 0.000 0.700 200 A CB 1.844 21.019 19.000 0.292 0.000 1.280 200 A HN 0.680 nan 8.150 nan 0.000 0.398 201 G N 0.318 109.337 108.800 0.365 0.000 2.723 201 G HA2 0.517 4.455 3.960 -0.037 0.000 0.295 201 G HA3 0.517 4.455 3.960 -0.037 0.000 0.295 201 G C -1.444 173.683 174.900 0.379 0.000 1.464 201 G CA -0.401 44.849 45.100 0.250 0.000 1.012 201 G HN 0.898 nan 8.290 nan 0.000 0.522 202 Y N 4.304 124.856 120.300 0.421 0.000 2.452 202 Y HA 0.414 4.940 4.550 -0.041 0.000 0.348 202 Y C 1.272 177.328 175.900 0.259 0.000 0.985 202 Y CA -0.849 57.433 58.100 0.303 0.000 1.214 202 Y CB 0.851 39.446 38.460 0.225 0.000 1.136 202 Y HN 0.536 nan 8.280 nan 0.000 0.523 203 I N 0.968 121.437 120.570 -0.168 0.000 4.081 203 I HA 0.201 4.349 4.170 -0.037 0.000 0.333 203 I C 0.794 176.730 176.117 -0.302 0.000 1.413 203 I CA -0.066 61.150 61.300 -0.139 0.000 1.110 203 I CB 0.350 38.329 38.000 -0.036 0.000 1.082 203 I HN 0.424 nan 8.210 nan 0.000 0.402 204 D N 3.442 123.499 120.400 -0.572 0.000 2.123 204 D HA -0.107 4.511 4.640 -0.037 0.000 0.196 204 D C -0.502 175.584 176.300 -0.356 0.000 0.992 204 D CA 1.628 55.362 54.000 -0.442 0.000 0.833 204 D CB -1.153 39.343 40.800 -0.506 0.000 0.954 204 D HN 0.401 nan 8.370 nan 0.000 0.455 205 P HA -0.012 nan 4.420 nan 0.000 0.230 205 P C 1.448 178.491 177.300 -0.428 0.000 1.158 205 P CA 0.675 63.458 63.100 -0.528 0.000 0.769 205 P CB -0.021 31.048 31.700 -1.051 0.000 0.807 206 I N -2.927 117.449 120.570 -0.323 0.000 2.867 206 I HA 0.044 4.192 4.170 -0.037 0.000 0.265 206 I C 0.824 176.886 176.117 -0.092 0.000 1.162 206 I CA 0.541 61.766 61.300 -0.125 0.000 1.471 206 I CB 0.182 38.170 38.000 -0.020 0.000 1.123 206 I HN -0.142 nan 8.210 nan 0.000 0.440 207 S N -0.233 115.396 115.700 -0.119 0.000 2.603 207 S HA 0.580 5.028 4.470 -0.037 0.000 0.274 207 S C 0.293 174.797 174.600 -0.160 0.000 1.168 207 S CA -0.350 57.789 58.200 -0.101 0.000 0.963 207 S CB 1.662 64.875 63.200 0.021 0.000 1.078 207 S HN 0.162 nan 8.310 nan 0.000 0.477 208 A N 3.592 126.238 122.820 -0.290 0.000 2.209 208 A HA 0.202 4.500 4.320 -0.037 0.000 0.212 208 A C 0.872 178.278 177.584 -0.298 0.000 1.158 208 A CA 0.876 52.721 52.037 -0.320 0.000 0.742 208 A CB -0.599 18.164 19.000 -0.395 0.000 0.790 208 A HN 0.741 nan 8.150 nan 0.000 0.472 209 F N 0.154 120.078 119.950 -0.043 0.000 2.615 209 F HA 0.329 4.833 4.527 -0.038 0.000 0.297 209 F C 1.676 177.456 175.800 -0.033 0.000 1.124 209 F CA -0.343 57.635 58.000 -0.036 0.000 1.451 209 F CB -0.625 38.355 39.000 -0.033 0.000 1.103 209 F HN 0.173 nan 8.300 nan 0.000 0.569 210 A N 0.712 123.595 122.820 0.105 0.000 2.483 210 A HA 0.451 4.749 4.320 -0.037 0.000 0.238 210 A C 1.153 178.751 177.584 0.024 0.000 1.070 210 A CA 0.225 52.296 52.037 0.056 0.000 0.770 210 A CB -0.482 18.509 19.000 -0.016 0.000 1.008 210 A HN 0.322 nan 8.150 nan 0.000 0.497 211 G N -0.302 108.521 108.800 0.039 0.000 2.684 211 G HA2 0.533 4.471 3.960 -0.037 0.000 0.255 211 G HA3 0.533 4.471 3.960 -0.037 0.000 0.255 211 G C 0.496 175.382 174.900 -0.023 0.000 1.219 211 G CA 0.060 45.167 45.100 0.012 0.000 0.901 211 G HN 1.658 nan 8.290 nan 0.000 0.548 212 A N -0.052 122.736 122.820 -0.053 0.000 2.522 212 A HA 0.438 4.736 4.320 -0.037 0.000 0.256 212 A C 1.129 178.721 177.584 0.013 0.000 1.086 212 A CA -0.056 51.953 52.037 -0.046 0.000 0.763 212 A CB -0.593 18.357 19.000 -0.083 0.000 1.024 212 A HN 1.492 nan 8.150 nan 0.000 0.502 213 L N 0.076 121.324 121.223 0.041 0.000 3.678 213 L HA -0.197 4.121 4.340 -0.037 0.000 0.425 213 L C 0.531 177.506 176.870 0.174 0.000 1.240 213 L CA 0.763 55.705 54.840 0.171 0.000 0.876 213 L CB -1.903 40.277 42.059 0.202 0.000 1.766 213 L HN 0.960 nan 8.230 nan 0.000 0.917 214 E N 1.504 121.720 120.200 0.027 0.000 2.366 214 E HA 0.226 4.554 4.350 -0.037 0.000 0.266 214 E C 0.161 176.845 176.600 0.141 0.000 1.015 214 E CA -0.192 56.264 56.400 0.094 0.000 0.906 214 E CB 0.560 30.291 29.700 0.052 0.000 0.979 214 E HN 0.151 nan 8.360 nan 0.000 0.443 215 M N 5.632 125.389 119.600 0.261 0.000 2.114 215 M HA 0.247 4.705 4.480 -0.037 0.000 0.332 215 M C -0.788 175.667 176.300 0.258 0.000 1.014 215 M CA -0.982 54.503 55.300 0.309 0.000 0.956 215 M CB 0.921 33.747 32.600 0.376 0.000 1.551 215 M HN 0.545 nan 8.290 nan 0.000 0.427 216 L N 4.783 126.156 121.223 0.249 0.000 2.350 216 L HA 0.580 4.898 4.340 -0.037 0.000 0.275 216 L C -1.084 176.004 176.870 0.363 0.000 1.099 216 L CA -0.012 54.986 54.840 0.263 0.000 0.808 216 L CB 0.744 42.913 42.059 0.184 0.000 1.149 216 L HN 0.625 nan 8.230 nan 0.000 0.442 217 L N 5.735 127.098 121.223 0.233 0.000 2.333 217 L HA 0.619 4.937 4.340 -0.037 0.000 0.269 217 L C -2.131 174.614 176.870 -0.209 0.000 1.010 217 L CA -2.090 52.750 54.840 -0.000 0.000 0.818 217 L CB 1.896 43.894 42.059 -0.101 0.000 1.306 217 L HN 0.511 nan 8.230 nan 0.000 0.430 218 P HA 0.063 nan 4.420 nan 0.000 0.270 218 P C -1.098 175.991 177.300 -0.351 0.000 1.223 218 P CA -0.381 62.249 63.100 -0.782 0.000 0.785 218 P CB 0.410 31.622 31.700 -0.812 0.000 0.923 219 R N 0.731 120.940 120.500 -0.486 0.000 2.637 219 R HA 0.184 4.502 4.340 -0.037 0.000 0.269 219 R C -0.062 176.143 176.300 -0.158 0.000 1.089 219 R CA -0.385 55.421 56.100 -0.490 0.000 1.177 219 R CB -0.424 29.339 30.300 -0.895 0.000 1.091 219 R HN 0.557 nan 8.270 nan 0.000 0.540 220 H N -1.140 117.811 119.070 -0.199 0.000 2.839 220 H HA -0.149 4.385 4.556 -0.036 0.000 0.298 220 H C -1.219 174.009 175.328 -0.168 0.000 1.224 220 H CA 0.942 56.892 56.048 -0.163 0.000 1.144 220 H CB -1.223 28.485 29.762 -0.091 0.000 1.372 220 H HN 0.648 nan 8.280 nan 0.000 0.408 221 S N 0.185 115.779 115.700 -0.177 0.000 2.585 221 S HA 0.497 4.945 4.470 -0.037 0.000 0.277 221 S C 0.348 174.847 174.600 -0.168 0.000 1.241 221 S CA -0.117 58.000 58.200 -0.140 0.000 1.041 221 S CB 1.652 64.778 63.200 -0.123 0.000 0.987 221 S HN 0.387 nan 8.310 nan 0.000 0.512 222 T N 3.365 117.842 114.554 -0.127 0.000 2.823 222 T HA 0.611 4.939 4.350 -0.037 0.000 0.279 222 T C -1.129 173.568 174.700 -0.004 0.000 0.998 222 T CA -0.412 61.590 62.100 -0.163 0.000 0.994 222 T CB 0.517 69.293 68.868 -0.153 0.000 0.960 222 T HN 0.568 nan 8.240 nan 0.000 0.448 223 Y N -0.190 120.092 120.300 -0.030 0.000 2.581 223 Y HA 0.651 5.182 4.550 -0.031 0.000 0.345 223 Y C -0.632 175.329 175.900 0.102 0.000 1.036 223 Y CA -1.377 56.752 58.100 0.048 0.000 1.042 223 Y CB 1.265 39.783 38.460 0.097 0.000 1.289 223 Y HN 0.606 nan 8.280 nan 0.000 0.471 224 H N 3.367 122.561 119.070 0.206 0.000 2.511 224 H HA 0.456 4.989 4.556 -0.038 0.000 0.328 224 H C -1.133 174.294 175.328 0.164 0.000 1.044 224 H CA -0.786 55.331 56.048 0.115 0.000 1.212 224 H CB 1.300 31.098 29.762 0.060 0.000 1.428 224 H HN 0.848 nan 8.280 nan 0.000 0.483 225 I N 6.012 126.483 120.570 -0.166 0.000 2.406 225 I HA -0.091 4.057 4.170 -0.037 0.000 0.293 225 I C 0.976 177.035 176.117 -0.096 0.000 1.101 225 I CA -0.022 61.240 61.300 -0.064 0.000 1.334 225 I CB 0.535 38.512 38.000 -0.038 0.000 1.421 225 I HN 0.609 nan 8.210 nan 0.000 0.513 226 D N 3.931 124.357 120.400 0.043 0.000 2.162 226 D HA -0.026 4.592 4.640 -0.037 0.000 0.205 226 D C 0.323 176.645 176.300 0.036 0.000 0.964 226 D CA 1.243 55.297 54.000 0.090 0.000 0.847 226 D CB 0.240 41.087 40.800 0.078 0.000 0.988 226 D HN 0.589 nan 8.370 nan 0.000 0.480 227 D N -1.241 119.162 120.400 0.006 0.000 2.655 227 D HA 0.383 5.002 4.640 -0.037 0.000 0.229 227 D C -1.543 174.762 176.300 0.008 0.000 1.229 227 D CA -0.475 53.531 54.000 0.011 0.000 0.807 227 D CB 1.852 42.659 40.800 0.012 0.000 1.514 227 D HN -0.272 nan 8.370 nan 0.000 0.444 228 M N 2.547 122.172 119.600 0.042 0.000 2.224 228 M HA 0.480 4.938 4.480 -0.037 0.000 0.281 228 M C -1.071 175.371 176.300 0.236 0.000 1.025 228 M CA -0.619 54.738 55.300 0.095 0.000 0.954 228 M CB 2.402 35.021 32.600 0.031 0.000 1.639 228 M HN 0.477 nan 8.290 nan 0.000 0.461 229 R N 2.388 123.031 120.500 0.239 0.000 2.707 229 R HA 0.794 5.112 4.340 -0.037 0.000 0.272 229 R C -1.837 174.443 176.300 -0.034 0.000 1.011 229 R CA -1.030 55.180 56.100 0.184 0.000 0.893 229 R CB 1.560 31.904 30.300 0.073 0.000 1.233 229 R HN 0.608 nan 8.270 nan 0.000 0.464 230 L N 2.308 123.347 121.223 -0.306 0.000 2.397 230 L HA 0.254 4.572 4.340 -0.037 0.000 0.271 230 L C 0.847 177.617 176.870 -0.168 0.000 1.148 230 L CA -0.398 54.226 54.840 -0.360 0.000 0.825 230 L CB 1.496 43.251 42.059 -0.507 0.000 1.117 230 L HN 0.965 nan 8.230 nan 0.000 0.456 231 S N 1.168 116.792 115.700 -0.127 0.000 2.617 231 S HA 0.070 4.518 4.470 -0.037 0.000 0.255 231 S C 1.175 175.732 174.600 -0.072 0.000 1.318 231 S CA -0.304 57.850 58.200 -0.077 0.000 0.978 231 S CB 1.043 64.208 63.200 -0.058 0.000 0.961 231 S HN 0.600 nan 8.310 nan 0.000 0.582 232 S N 1.353 117.023 115.700 -0.049 0.000 2.368 232 S HA -0.113 4.335 4.470 -0.037 0.000 0.225 232 S C 1.385 175.960 174.600 -0.042 0.000 1.030 232 S CA 1.545 59.721 58.200 -0.041 0.000 0.999 232 S CB -0.777 62.405 63.200 -0.029 0.000 0.844 232 S HN 0.941 nan 8.310 nan 0.000 0.459 233 D N -0.263 120.113 120.400 -0.040 0.000 2.340 233 D HA 0.225 4.843 4.640 -0.037 0.000 0.220 233 D C 1.170 177.442 176.300 -0.047 0.000 1.039 233 D CA 0.738 54.716 54.000 -0.037 0.000 0.866 233 D CB -0.703 40.081 40.800 -0.027 0.000 0.913 233 D HN 0.366 nan 8.370 nan 0.000 0.523 234 G N 0.602 109.361 108.800 -0.068 0.000 2.153 234 G HA2 -0.367 3.571 3.960 -0.037 0.000 0.252 234 G HA3 -0.367 3.571 3.960 -0.037 0.000 0.252 234 G C 0.796 175.649 174.900 -0.078 0.000 0.994 234 G CA 0.468 45.511 45.100 -0.094 0.000 0.698 234 G HN 0.467 nan 8.290 nan 0.000 0.521 235 K N -0.725 119.640 120.400 -0.057 0.000 2.358 235 K HA 0.234 4.532 4.320 -0.037 0.000 0.200 235 K C 0.797 177.377 176.600 -0.033 0.000 1.030 235 K CA 0.221 56.487 56.287 -0.035 0.000 1.097 235 K CB 0.593 33.081 32.500 -0.021 0.000 0.862 235 K HN 0.498 nan 8.250 nan 0.000 0.534 236 Q N 0.639 120.407 119.800 -0.053 0.000 2.345 236 Q HA 0.418 4.736 4.340 -0.037 0.000 0.275 236 Q C -1.186 174.776 176.000 -0.063 0.000 1.063 236 Q CA -0.569 55.207 55.803 -0.044 0.000 0.819 236 Q CB 2.719 31.435 28.738 -0.036 0.000 1.356 236 Q HN 0.067 nan 8.270 nan 0.000 0.418 237 I N 2.951 123.504 120.570 -0.028 0.000 2.353 237 I HA 0.349 4.497 4.170 -0.037 0.000 0.293 237 I C -0.376 175.734 176.117 -0.013 0.000 0.992 237 I CA -0.511 60.798 61.300 0.015 0.000 1.268 237 I CB 0.909 38.983 38.000 0.123 0.000 1.387 237 I HN 0.414 nan 8.210 nan 0.000 0.478 238 I N 7.449 128.016 120.570 -0.004 0.000 2.328 238 I HA 0.367 4.515 4.170 -0.037 0.000 0.287 238 I C -0.184 175.910 176.117 -0.038 0.000 1.012 238 I CA -0.262 61.017 61.300 -0.036 0.000 1.195 238 I CB 0.864 38.849 38.000 -0.025 0.000 1.350 238 I HN 0.363 nan 8.210 nan 0.000 0.464 239 I N 5.589 126.094 120.570 -0.109 0.000 2.353 239 I HA 0.323 4.471 4.170 -0.037 0.000 0.293 239 I C 0.045 176.042 176.117 -0.200 0.000 0.992 239 I CA -0.254 60.965 61.300 -0.135 0.000 1.268 239 I CB 1.612 39.503 38.000 -0.181 0.000 1.387 239 I HN 0.465 nan 8.210 nan 0.000 0.478 240 T N 5.283 119.750 114.554 -0.146 0.000 2.824 240 T HA 0.746 5.074 4.350 -0.037 0.000 0.280 240 T C -0.353 174.266 174.700 -0.135 0.000 0.995 240 T CA -0.588 61.410 62.100 -0.171 0.000 1.009 240 T CB 1.679 70.484 68.868 -0.105 0.000 0.955 240 T HN 0.725 nan 8.240 nan 0.000 0.452 241 A N 2.200 124.923 122.820 -0.162 0.000 2.549 241 A HA 0.738 5.036 4.320 -0.037 0.000 0.297 241 A C -0.318 177.300 177.584 0.057 0.000 1.061 241 A CA -0.846 51.192 52.037 0.002 0.000 0.690 241 A CB 1.491 20.506 19.000 0.025 0.000 1.287 241 A HN 0.629 nan 8.150 nan 0.000 0.402 242 T N 2.609 117.244 114.554 0.136 0.000 2.743 242 T HA 0.449 4.777 4.350 -0.037 0.000 0.292 242 T C 0.054 174.853 174.700 0.165 0.000 0.972 242 T CA -0.069 62.080 62.100 0.081 0.000 0.967 242 T CB 0.467 69.371 68.868 0.060 0.000 0.926 242 T HN 0.651 nan 8.240 nan 0.000 0.459 243 M N 4.602 124.265 119.600 0.104 0.000 2.233 243 M HA 0.543 5.001 4.480 -0.037 0.000 0.350 243 M C -0.590 175.748 176.300 0.063 0.000 1.176 243 M CA 0.243 55.582 55.300 0.066 0.000 1.150 243 M CB 0.171 32.723 32.600 -0.080 0.000 1.530 243 M HN 0.600 nan 8.290 nan 0.000 0.459 244 M N 1.737 121.368 119.600 0.052 0.000 2.821 244 M HA 0.677 5.135 4.480 -0.037 0.000 0.294 244 M C 0.645 176.944 176.300 -0.002 0.000 1.195 244 M CA -0.497 54.820 55.300 0.029 0.000 0.784 244 M CB 1.564 34.181 32.600 0.029 0.000 1.755 244 M HN 0.806 nan 8.290 nan 0.000 0.477 245 G N -0.250 108.548 108.800 -0.004 0.000 2.447 245 G HA2 0.410 4.348 3.960 -0.037 0.000 0.269 245 G HA3 0.410 4.348 3.960 -0.037 0.000 0.269 245 G C -0.249 174.635 174.900 -0.026 0.000 1.455 245 G CA 0.137 45.227 45.100 -0.017 0.000 1.061 245 G HN 0.756 nan 8.290 nan 0.000 0.545 246 T N 0.000 114.548 114.554 -0.010 0.000 3.816 246 T HA 0.000 4.328 4.350 -0.037 0.000 0.228 246 T CA 0.000 62.118 62.100 0.030 0.000 1.349 246 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658