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 1iac_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAILGDEYLW SGGVIPYTFA GVSGADQSAI LSGMQELEEK TcIRFVPRTT DATA SEQUENCE ESDYVEIFTS GSGcWSYVGR ISGAQQVSLQ ANGcVYHGTI IHELMHAIGF DATA SEQUENCE YHEHTRMDRD NYVTINYQNV DPSMTSNFDI DTYSRYVGED YQYYSIMHYG DATA SEQUENCE KYSFSIQWGV LETIVPLQNG IDLTDPYDKA HMLQTDANQI NNLYTNEcSL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.714 177.584 0.217 0.000 1.274 1 A CA 0.000 52.227 52.037 0.316 0.000 0.836 1 A CB 0.000 19.093 19.000 0.154 0.000 0.831 2 A N -0.271 122.526 122.820 -0.038 0.000 2.354 2 A HA 0.779 5.097 4.320 -0.004 0.000 0.321 2 A C -0.093 177.351 177.584 -0.233 0.000 1.125 2 A CA -0.400 51.355 52.037 -0.470 0.000 0.799 2 A CB 0.621 19.258 19.000 -0.606 0.000 1.293 2 A HN 1.794 nan 8.150 nan 0.000 0.452 3 I N 0.968 121.283 120.570 -0.426 0.000 2.775 3 I HA 0.053 4.221 4.170 -0.004 0.000 0.290 3 I C -0.343 175.737 176.117 -0.061 0.000 1.203 3 I CA 0.038 61.208 61.300 -0.217 0.000 1.433 3 I CB 0.246 38.058 38.000 -0.314 0.000 1.354 3 I HN 0.506 nan 8.210 nan 0.000 0.579 4 L N 7.321 128.560 121.223 0.027 0.000 2.397 4 L HA 0.474 4.812 4.340 -0.004 0.000 0.271 4 L C 0.511 177.444 176.870 0.105 0.000 1.148 4 L CA -0.037 54.820 54.840 0.028 0.000 0.825 4 L CB 0.797 42.866 42.059 0.018 0.000 1.117 4 L HN 0.918 nan 8.230 nan 0.000 0.456 5 G N 2.272 111.115 108.800 0.071 0.000 3.380 5 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.685 5 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.685 5 G C -0.015 174.875 174.900 -0.016 0.000 1.136 5 G CA -0.685 44.469 45.100 0.090 0.000 1.011 5 G HN 0.736 nan 8.290 nan 0.000 0.471 6 D N 1.471 121.797 120.400 -0.124 0.000 2.309 6 D HA -0.059 4.579 4.640 -0.004 0.000 0.212 6 D C 2.075 178.200 176.300 -0.292 0.000 0.968 6 D CA 1.428 55.314 54.000 -0.191 0.000 0.882 6 D CB 0.236 40.939 40.800 -0.161 0.000 0.918 6 D HN 0.760 nan 8.370 nan 0.000 0.503 7 E N -0.197 119.748 120.200 -0.426 0.000 2.267 7 E HA -0.174 4.174 4.350 -0.004 0.000 0.197 7 E C 0.919 177.032 176.600 -0.811 0.000 0.998 7 E CA 0.736 56.761 56.400 -0.624 0.000 0.830 7 E CB -0.369 28.845 29.700 -0.810 0.000 0.751 7 E HN 0.490 nan 8.360 nan 0.000 0.491 8 Y N -0.356 119.826 120.300 -0.197 0.000 2.468 8 Y HA 0.184 4.731 4.550 -0.005 0.000 0.268 8 Y C 0.091 175.832 175.900 -0.266 0.000 1.177 8 Y CA -0.494 57.468 58.100 -0.231 0.000 1.265 8 Y CB 0.249 38.602 38.460 -0.178 0.000 1.103 8 Y HN -0.040 nan 8.280 nan 0.000 0.522 9 L N -0.657 120.428 121.223 -0.231 0.000 2.375 9 L HA 0.176 4.514 4.340 -0.004 0.000 0.271 9 L C -0.472 176.327 176.870 -0.119 0.000 1.107 9 L CA -1.121 53.614 54.840 -0.176 0.000 0.806 9 L CB 0.209 42.027 42.059 -0.402 0.000 1.146 9 L HN 0.185 nan 8.230 nan 0.000 0.447 10 W N 1.750 123.182 121.300 0.219 0.000 2.356 10 W HA 0.265 4.923 4.660 -0.002 0.000 0.311 10 W C 0.673 177.293 176.519 0.167 0.000 1.328 10 W CA -0.104 57.343 57.345 0.171 0.000 1.251 10 W CB 0.215 29.762 29.460 0.145 0.000 1.280 10 W HN 0.457 nan 8.180 nan 0.000 0.524 11 S N 2.730 118.559 115.700 0.215 0.000 2.537 11 S HA 0.307 4.775 4.470 -0.004 0.000 0.286 11 S C 1.201 175.902 174.600 0.167 0.000 1.299 11 S CA 0.600 58.882 58.200 0.135 0.000 1.067 11 S CB 0.520 63.760 63.200 0.066 0.000 0.864 11 S HN 1.058 nan 8.310 nan 0.000 0.494 12 G N 2.283 111.168 108.800 0.141 0.000 2.175 12 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.265 12 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.265 12 G C 1.001 175.986 174.900 0.142 0.000 0.979 12 G CA 0.400 45.572 45.100 0.121 0.000 0.663 12 G HN 2.066 nan 8.290 nan 0.000 0.533 13 G N -2.460 106.489 108.800 0.249 0.000 2.179 13 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.257 13 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.257 13 G C 0.334 175.181 174.900 -0.088 0.000 1.010 13 G CA 0.725 45.858 45.100 0.055 0.000 0.736 13 G HN 1.646 nan 8.290 nan 0.000 0.513 14 V N 1.223 121.145 119.914 0.014 0.000 2.394 14 V HA 0.590 4.708 4.120 -0.004 0.000 0.282 14 V C 0.624 176.646 176.094 -0.119 0.000 1.031 14 V CA -0.508 61.749 62.300 -0.072 0.000 0.881 14 V CB 1.674 33.505 31.823 0.014 0.000 0.982 14 V HN 0.290 nan 8.190 nan 0.000 0.451 15 I N 7.141 127.480 120.570 -0.385 0.000 2.420 15 I HA 0.347 4.515 4.170 -0.004 0.000 0.282 15 I C -2.571 173.434 176.117 -0.185 0.000 1.019 15 I CA -2.030 58.915 61.300 -0.591 0.000 1.130 15 I CB 2.060 39.410 38.000 -1.082 0.000 1.262 15 I HN 0.409 nan 8.210 nan 0.000 0.454 16 P HA 0.101 nan 4.420 nan 0.000 0.271 16 P C -1.342 176.023 177.300 0.109 0.000 1.220 16 P CA 0.254 63.370 63.100 0.026 0.000 0.768 16 P CB 0.213 31.956 31.700 0.071 0.000 0.848 17 Y N -0.089 120.201 120.300 -0.017 0.000 2.570 17 Y HA 0.855 5.403 4.550 -0.004 0.000 0.345 17 Y C -0.422 175.409 175.900 -0.115 0.000 1.014 17 Y CA -1.177 56.898 58.100 -0.041 0.000 1.063 17 Y CB 1.062 39.433 38.460 -0.148 0.000 1.272 17 Y HN 0.391 nan 8.280 nan 0.000 0.477 18 T N -0.735 113.829 114.554 0.016 0.000 2.907 18 T HA 0.671 5.019 4.350 -0.004 0.000 0.292 18 T C -1.422 173.266 174.700 -0.019 0.000 1.043 18 T CA -0.671 61.389 62.100 -0.065 0.000 1.003 18 T CB 1.436 70.344 68.868 0.066 0.000 1.084 18 T HN 0.438 nan 8.240 nan 0.000 0.483 19 F N 1.144 121.206 119.950 0.186 0.000 2.404 19 F HA 0.659 5.184 4.527 -0.003 0.000 0.354 19 F C 0.584 176.460 175.800 0.127 0.000 1.122 19 F CA -1.248 56.846 58.000 0.158 0.000 1.080 19 F CB 1.435 40.509 39.000 0.125 0.000 1.131 19 F HN 0.911 nan 8.300 nan 0.000 0.471 20 A N 2.581 125.599 122.820 0.330 0.000 2.412 20 A HA 0.567 4.884 4.320 -0.004 0.000 0.334 20 A C 0.777 178.484 177.584 0.206 0.000 1.419 20 A CA -0.044 52.129 52.037 0.227 0.000 0.930 20 A CB -0.404 18.711 19.000 0.193 0.000 1.149 20 A HN 1.427 nan 8.150 nan 0.000 0.515 21 G N 1.298 110.186 108.800 0.148 0.000 2.225 21 G HA2 -0.106 3.851 3.960 -0.004 0.000 0.264 21 G HA3 -0.106 3.851 3.960 -0.004 0.000 0.264 21 G C -0.085 174.850 174.900 0.059 0.000 1.060 21 G CA 0.195 45.354 45.100 0.097 0.000 0.833 21 G HN 1.265 nan 8.290 nan 0.000 0.498 22 V N 1.110 121.037 119.914 0.022 0.000 2.435 22 V HA 0.702 4.820 4.120 -0.004 0.000 0.290 22 V C 1.093 177.098 176.094 -0.148 0.000 1.030 22 V CA -0.122 62.125 62.300 -0.089 0.000 0.881 22 V CB 1.711 33.414 31.823 -0.199 0.000 0.983 22 V HN 0.934 nan 8.190 nan 0.000 0.445 23 S N 3.567 119.182 115.700 -0.141 0.000 2.600 23 S HA 0.290 4.758 4.470 -0.004 0.000 0.265 23 S C 1.497 175.992 174.600 -0.175 0.000 1.325 23 S CA 0.087 58.211 58.200 -0.127 0.000 1.002 23 S CB 1.163 64.302 63.200 -0.102 0.000 0.921 23 S HN 1.020 nan 8.310 nan 0.000 0.554 24 G N 0.708 109.428 108.800 -0.132 0.000 2.446 24 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.217 24 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.217 24 G C 1.556 176.371 174.900 -0.141 0.000 1.168 24 G CA 0.799 45.820 45.100 -0.131 0.000 0.771 24 G HN 1.111 nan 8.290 nan 0.000 0.551 25 A N 0.775 123.524 122.820 -0.120 0.000 1.972 25 A HA -0.020 4.298 4.320 -0.004 0.000 0.219 25 A C 2.090 179.587 177.584 -0.144 0.000 1.169 25 A CA 2.093 54.062 52.037 -0.114 0.000 0.635 25 A CB -0.325 18.616 19.000 -0.097 0.000 0.810 25 A HN 0.287 nan 8.150 nan 0.000 0.446 26 D N -0.332 119.961 120.400 -0.178 0.000 2.117 26 D HA -0.124 4.513 4.640 -0.004 0.000 0.198 26 D C 2.205 178.341 176.300 -0.273 0.000 0.982 26 D CA 1.276 55.150 54.000 -0.209 0.000 0.828 26 D CB -0.432 40.244 40.800 -0.208 0.000 0.967 26 D HN 0.592 nan 8.370 nan 0.000 0.464 27 Q N 0.377 119.936 119.800 -0.402 0.000 2.096 27 Q HA -0.112 4.226 4.340 -0.004 0.000 0.204 27 Q C 2.248 178.107 176.000 -0.236 0.000 0.982 27 Q CA 1.478 56.942 55.803 -0.565 0.000 0.850 27 Q CB -0.091 28.237 28.738 -0.682 0.000 0.901 27 Q HN 0.180 nan 8.270 nan 0.000 0.422 28 S N 0.992 116.600 115.700 -0.153 0.000 2.382 28 S HA -0.154 4.314 4.470 -0.004 0.000 0.228 28 S C 2.097 176.659 174.600 -0.064 0.000 1.027 28 S CA 1.025 59.178 58.200 -0.078 0.000 0.991 28 S CB -0.282 62.880 63.200 -0.065 0.000 0.823 28 S HN 0.488 nan 8.310 nan 0.000 0.469 29 A N 1.506 124.275 122.820 -0.084 0.000 1.898 29 A HA 0.032 4.350 4.320 -0.004 0.000 0.216 29 A C 2.103 179.663 177.584 -0.041 0.000 1.181 29 A CA 1.044 53.050 52.037 -0.052 0.000 0.620 29 A CB -0.656 18.296 19.000 -0.081 0.000 0.819 29 A HN 0.475 nan 8.150 nan 0.000 0.442 30 I N -0.774 119.749 120.570 -0.078 0.000 2.252 30 I HA -0.200 3.968 4.170 -0.004 0.000 0.245 30 I C 2.140 178.196 176.117 -0.102 0.000 1.102 30 I CA 0.673 61.928 61.300 -0.076 0.000 1.385 30 I CB -0.286 37.708 38.000 -0.010 0.000 1.064 30 I HN 0.195 nan 8.210 nan 0.000 0.414 31 L N 0.397 121.591 121.223 -0.048 0.000 2.079 31 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 31 L C 2.652 179.495 176.870 -0.045 0.000 1.081 31 L CA 1.696 56.500 54.840 -0.059 0.000 0.752 31 L CB -1.098 40.970 42.059 0.016 0.000 0.896 31 L HN 0.143 nan 8.230 nan 0.000 0.433 32 S N -0.643 115.058 115.700 0.002 0.000 2.383 32 S HA -0.101 4.367 4.470 -0.004 0.000 0.227 32 S C 2.054 176.732 174.600 0.130 0.000 1.026 32 S CA 0.967 59.211 58.200 0.072 0.000 0.981 32 S CB -0.653 62.602 63.200 0.092 0.000 0.818 32 S HN 0.593 nan 8.310 nan 0.000 0.472 33 G N 1.761 110.571 108.800 0.016 0.000 2.421 33 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.216 33 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.216 33 G C 1.377 176.166 174.900 -0.185 0.000 1.171 33 G CA 0.805 45.797 45.100 -0.180 0.000 0.775 33 G HN 0.413 nan 8.290 nan 0.000 0.543 34 M N 0.002 119.439 119.600 -0.272 0.000 2.149 34 M HA -0.117 4.361 4.480 -0.004 0.000 0.261 34 M C 2.636 178.900 176.300 -0.060 0.000 1.064 34 M CA 1.662 56.745 55.300 -0.362 0.000 1.102 34 M CB -0.301 31.935 32.600 -0.606 0.000 1.369 34 M HN 0.373 nan 8.290 nan 0.000 0.408 35 Q N 0.765 120.556 119.800 -0.015 0.000 2.046 35 Q HA -0.249 4.089 4.340 -0.004 0.000 0.200 35 Q C 1.884 177.925 176.000 0.068 0.000 0.975 35 Q CA 1.914 57.744 55.803 0.045 0.000 0.836 35 Q CB -0.068 28.701 28.738 0.051 0.000 0.896 35 Q HN 0.554 nan 8.270 nan 0.000 0.428 36 E N 0.188 120.443 120.200 0.093 0.000 2.070 36 E HA -0.235 4.113 4.350 -0.004 0.000 0.197 36 E C 2.079 178.717 176.600 0.064 0.000 1.004 36 E CA 1.472 57.936 56.400 0.107 0.000 0.805 36 E CB -0.223 29.583 29.700 0.176 0.000 0.744 36 E HN 0.445 nan 8.360 nan 0.000 0.451 37 L N 0.560 121.814 121.223 0.052 0.000 2.042 37 L HA -0.207 4.130 4.340 -0.004 0.000 0.210 37 L C 2.473 179.382 176.870 0.065 0.000 1.076 37 L CA 1.606 56.485 54.840 0.065 0.000 0.749 37 L CB -0.330 41.814 42.059 0.142 0.000 0.893 37 L HN 0.233 nan 8.230 nan 0.000 0.432 38 E N -0.449 119.805 120.200 0.091 0.000 2.208 38 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 38 E C 1.965 178.588 176.600 0.038 0.000 0.988 38 E CA 0.695 57.133 56.400 0.064 0.000 0.828 38 E CB 0.053 29.806 29.700 0.089 0.000 0.763 38 E HN 0.552 nan 8.360 nan 0.000 0.478 39 E N 0.803 121.027 120.200 0.039 0.000 2.107 39 E HA -0.109 4.239 4.350 -0.004 0.000 0.191 39 E C 1.678 178.288 176.600 0.016 0.000 0.982 39 E CA 0.819 57.235 56.400 0.027 0.000 0.809 39 E CB 0.165 29.883 29.700 0.029 0.000 0.756 39 E HN 0.085 nan 8.360 nan 0.000 0.459 40 K N 0.021 120.431 120.400 0.016 0.000 2.352 40 K HA 0.046 4.364 4.320 -0.004 0.000 0.194 40 K C 0.778 177.378 176.600 0.000 0.000 1.038 40 K CA 0.652 56.942 56.287 0.006 0.000 1.023 40 K CB 0.916 33.418 32.500 0.004 0.000 0.840 40 K HN 0.089 nan 8.250 nan 0.000 0.519 41 T N -2.963 111.588 114.554 -0.004 0.000 2.887 41 T HA 0.142 4.490 4.350 -0.004 0.000 0.292 41 T C 1.137 175.820 174.700 -0.029 0.000 1.087 41 T CA -0.947 61.142 62.100 -0.019 0.000 1.009 41 T CB 1.287 70.128 68.868 -0.045 0.000 1.203 41 T HN 0.211 nan 8.240 nan 0.000 0.518 42 c N 0.830 119.407 118.600 -0.038 0.000 2.539 42 c HA 0.427 4.995 4.570 -0.004 0.000 0.271 42 c C 0.983 175.008 174.090 -0.109 0.000 1.412 42 c CA -0.883 55.421 56.329 -0.042 0.000 1.729 42 c CB -1.796 40.713 42.510 -0.001 0.000 1.739 42 c HN 0.686 nan 8.230 nan 0.000 0.570 43 I N 2.588 123.044 120.570 -0.190 0.000 2.588 43 I HA 0.331 4.498 4.170 -0.004 0.000 0.283 43 I C 0.291 176.245 176.117 -0.272 0.000 1.119 43 I CA 0.799 61.899 61.300 -0.333 0.000 1.419 43 I CB 0.114 37.843 38.000 -0.452 0.000 1.394 43 I HN 0.369 nan 8.210 nan 0.000 0.562 44 R N 5.824 126.130 120.500 -0.324 0.000 2.561 44 R HA 0.466 4.804 4.340 -0.004 0.000 0.297 44 R C -1.338 174.778 176.300 -0.306 0.000 0.969 44 R CA -0.728 55.259 56.100 -0.187 0.000 0.879 44 R CB 1.680 31.934 30.300 -0.077 0.000 1.178 44 R HN 0.257 nan 8.270 nan 0.000 0.445 45 F N 2.220 122.155 119.950 -0.024 0.000 2.404 45 F HA 0.401 4.926 4.527 -0.003 0.000 0.354 45 F C 0.625 176.530 175.800 0.176 0.000 1.122 45 F CA -0.742 57.278 58.000 0.032 0.000 1.080 45 F CB 1.703 40.660 39.000 -0.072 0.000 1.131 45 F HN 0.146 nan 8.300 nan 0.000 0.471 46 V N 1.812 121.896 119.914 0.282 0.000 2.823 46 V HA 0.677 4.794 4.120 -0.004 0.000 0.312 46 V C -2.893 173.065 176.094 -0.226 0.000 1.072 46 V CA -3.331 59.028 62.300 0.098 0.000 0.937 46 V CB 1.807 33.636 31.823 0.010 0.000 1.013 46 V HN 0.401 nan 8.190 nan 0.000 0.430 47 P HA 0.083 nan 4.420 nan 0.000 0.261 47 P C -0.321 176.737 177.300 -0.405 0.000 1.183 47 P CA 0.139 62.857 63.100 -0.636 0.000 0.761 47 P CB 0.248 31.751 31.700 -0.328 0.000 0.785 48 R N 3.207 123.443 120.500 -0.440 0.000 2.449 48 R HA 0.073 4.410 4.340 -0.004 0.000 0.296 48 R C 0.907 177.046 176.300 -0.268 0.000 1.047 48 R CA 0.863 56.771 56.100 -0.321 0.000 1.018 48 R CB 0.291 30.329 30.300 -0.436 0.000 0.962 48 R HN 0.586 nan 8.270 nan 0.000 0.428 49 T N -0.740 113.698 114.554 -0.193 0.000 3.499 49 T HA -0.020 4.327 4.350 -0.004 0.000 0.227 49 T C 1.400 176.014 174.700 -0.142 0.000 0.946 49 T CA 0.757 62.768 62.100 -0.149 0.000 1.368 49 T CB -0.160 68.649 68.868 -0.098 0.000 1.227 49 T HN 0.587 nan 8.240 nan 0.000 0.398 50 T N -0.590 113.906 114.554 -0.098 0.000 3.054 50 T HA 0.360 4.708 4.350 -0.004 0.000 0.255 50 T C 0.133 174.807 174.700 -0.043 0.000 1.035 50 T CA -0.354 61.706 62.100 -0.067 0.000 0.941 50 T CB -0.124 68.722 68.868 -0.036 0.000 1.026 50 T HN 0.353 nan 8.240 nan 0.000 0.533 51 E N 2.300 122.475 120.200 -0.042 0.000 2.373 51 E HA 0.326 4.674 4.350 -0.004 0.000 0.267 51 E C 1.081 177.758 176.600 0.128 0.000 1.032 51 E CA 0.079 56.509 56.400 0.050 0.000 0.889 51 E CB 1.001 30.761 29.700 0.099 0.000 0.984 51 E HN 0.368 nan 8.360 nan 0.000 0.425 52 S N 0.938 116.738 115.700 0.166 0.000 2.478 52 S HA 0.020 4.488 4.470 -0.004 0.000 0.222 52 S C 0.085 174.865 174.600 0.299 0.000 1.008 52 S CA 0.033 58.363 58.200 0.217 0.000 0.928 52 S CB 0.162 63.427 63.200 0.110 0.000 0.781 52 S HN 0.362 nan 8.310 nan 0.000 0.518 53 D N 1.503 122.083 120.400 0.300 0.000 2.344 53 D HA 0.588 5.226 4.640 -0.004 0.000 0.239 53 D C -0.708 175.945 176.300 0.588 0.000 1.064 53 D CA -0.292 53.883 54.000 0.291 0.000 0.829 53 D CB 1.304 42.164 40.800 0.101 0.000 1.129 53 D HN 0.513 nan 8.370 nan 0.000 0.506 54 Y N -1.643 118.884 120.300 0.378 0.000 2.677 54 Y HA 0.532 5.080 4.550 -0.004 0.000 0.334 54 Y C -1.676 174.389 175.900 0.275 0.000 1.196 54 Y CA -1.381 56.892 58.100 0.289 0.000 1.059 54 Y CB 0.530 39.065 38.460 0.125 0.000 1.315 54 Y HN 0.035 nan 8.280 nan 0.000 0.455 55 V N 2.211 122.289 119.914 0.274 0.000 2.407 55 V HA 0.297 4.415 4.120 -0.004 0.000 0.278 55 V C -0.372 175.866 176.094 0.241 0.000 1.037 55 V CA -0.480 61.937 62.300 0.196 0.000 0.900 55 V CB 1.243 33.141 31.823 0.124 0.000 0.983 55 V HN 0.788 nan 8.190 nan 0.000 0.459 56 E N 5.768 126.074 120.200 0.176 0.000 2.092 56 E HA 0.434 4.781 4.350 -0.004 0.000 0.271 56 E C -0.952 175.797 176.600 0.249 0.000 0.919 56 E CA -0.517 56.012 56.400 0.214 0.000 0.760 56 E CB 0.872 30.658 29.700 0.143 0.000 1.106 56 E HN 0.632 nan 8.360 nan 0.000 0.408 57 I N 6.075 126.795 120.570 0.249 0.000 2.342 57 I HA 0.315 4.483 4.170 -0.004 0.000 0.291 57 I C -0.391 175.953 176.117 0.379 0.000 1.010 57 I CA -0.753 60.705 61.300 0.263 0.000 1.308 57 I CB 0.340 38.467 38.000 0.211 0.000 1.400 57 I HN 0.418 nan 8.210 nan 0.000 0.488 58 F N 2.681 122.650 119.950 0.032 0.000 2.613 58 F HA 0.521 5.046 4.527 -0.004 0.000 0.310 58 F C 0.049 175.826 175.800 -0.038 0.000 1.085 58 F CA -1.041 56.974 58.000 0.026 0.000 0.945 58 F CB 1.560 40.578 39.000 0.031 0.000 1.298 58 F HN 0.156 nan 8.300 nan 0.000 0.455 59 T N -0.067 114.375 114.554 -0.186 0.000 3.040 59 T HA 0.082 4.430 4.350 -0.004 0.000 0.266 59 T C 1.065 175.654 174.700 -0.184 0.000 1.005 59 T CA 0.931 62.881 62.100 -0.250 0.000 0.906 59 T CB -0.226 68.565 68.868 -0.129 0.000 1.082 59 T HN 0.703 nan 8.240 nan 0.000 0.531 60 S N -0.090 115.583 115.700 -0.045 0.000 2.597 60 S HA 0.412 4.879 4.470 -0.004 0.000 0.224 60 S C 1.197 175.865 174.600 0.114 0.000 0.955 60 S CA -0.506 57.733 58.200 0.067 0.000 0.933 60 S CB 0.394 63.692 63.200 0.164 0.000 0.788 60 S HN 0.393 nan 8.310 nan 0.000 0.488 61 G N 1.215 109.991 108.800 -0.039 0.000 2.582 61 G HA2 0.535 4.493 3.960 -0.004 0.000 0.232 61 G HA3 0.535 4.493 3.960 -0.004 0.000 0.232 61 G C -0.710 174.234 174.900 0.074 0.000 1.458 61 G CA -0.494 44.694 45.100 0.146 0.000 1.062 61 G HN 0.426 nan 8.290 nan 0.000 0.566 62 S N -1.241 114.559 115.700 0.168 0.000 2.672 62 S HA 0.619 5.086 4.470 -0.004 0.000 0.291 62 S C -0.014 174.716 174.600 0.217 0.000 1.145 62 S CA 0.814 59.103 58.200 0.147 0.000 1.013 62 S CB 0.496 63.799 63.200 0.171 0.000 1.017 62 S HN 2.424 nan 8.310 nan 0.000 0.487 63 G N 2.519 111.394 108.800 0.124 0.000 2.756 63 G HA2 -0.137 3.820 3.960 -0.004 0.000 0.678 63 G HA3 -0.137 3.820 3.960 -0.004 0.000 0.678 63 G C -0.484 174.471 174.900 0.093 0.000 1.349 63 G CA -0.419 44.791 45.100 0.184 0.000 0.847 63 G HN 1.401 nan 8.290 nan 0.000 0.548 64 c N 1.571 120.263 118.600 0.154 0.000 2.298 64 c HA 0.955 5.522 4.570 -0.004 0.000 0.323 64 c C 0.111 174.346 174.090 0.242 0.000 1.284 64 c CA -0.328 56.035 56.329 0.056 0.000 1.577 64 c CB -0.469 42.112 42.510 0.118 0.000 2.249 64 c HN 1.108 nan 8.230 nan 0.000 0.497 65 W N 1.033 122.404 121.300 0.119 0.000 3.153 65 W HA 0.718 5.375 4.660 -0.004 0.000 0.316 65 W C -1.237 175.323 176.519 0.067 0.000 1.255 65 W CA -0.586 56.825 57.345 0.111 0.000 1.192 65 W CB 1.070 30.550 29.460 0.033 0.000 1.400 65 W HN 0.570 nan 8.180 nan 0.000 0.568 66 S N 0.326 116.226 115.700 0.333 0.000 2.579 66 S HA 0.659 5.127 4.470 -0.004 0.000 0.272 66 S C -1.533 173.084 174.600 0.027 0.000 1.141 66 S CA -0.366 57.969 58.200 0.225 0.000 0.843 66 S CB 1.262 64.609 63.200 0.246 0.000 1.122 66 S HN 0.332 nan 8.310 nan 0.000 0.468 67 Y N 0.926 121.383 120.300 0.262 0.000 2.330 67 Y HA 0.403 4.950 4.550 -0.004 0.000 0.341 67 Y C 0.568 176.523 175.900 0.092 0.000 1.278 67 Y CA -0.260 57.921 58.100 0.136 0.000 1.453 67 Y CB 0.507 39.059 38.460 0.154 0.000 1.342 67 Y HN 0.338 nan 8.280 nan 0.000 0.590 68 V N 2.050 122.069 119.914 0.175 0.000 2.370 68 V HA 0.605 4.723 4.120 -0.004 0.000 0.279 68 V C 0.492 176.622 176.094 0.059 0.000 1.029 68 V CA -0.157 62.172 62.300 0.049 0.000 0.870 68 V CB 0.321 32.052 31.823 -0.154 0.000 0.984 68 V HN 1.073 nan 8.190 nan 0.000 0.451 69 G N 4.777 113.665 108.800 0.147 0.000 2.750 69 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.228 69 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.228 69 G C -0.216 174.786 174.900 0.170 0.000 1.367 69 G CA -0.042 45.161 45.100 0.172 0.000 0.871 69 G HN 0.933 nan 8.290 nan 0.000 0.560 70 R N -0.330 120.076 120.500 -0.157 0.000 2.210 70 R HA 0.491 4.829 4.340 -0.004 0.000 0.338 70 R C 0.966 177.148 176.300 -0.198 0.000 1.062 70 R CA -0.598 55.160 56.100 -0.570 0.000 0.902 70 R CB 0.144 29.606 30.300 -1.397 0.000 1.050 70 R HN 0.409 nan 8.270 nan 0.000 0.461 71 I N 2.529 123.026 120.570 -0.121 0.000 3.226 71 I HA -0.058 4.110 4.170 -0.004 0.000 0.277 71 I C -0.135 175.917 176.117 -0.109 0.000 1.243 71 I CA 1.138 62.394 61.300 -0.075 0.000 1.459 71 I CB -0.013 37.907 38.000 -0.134 0.000 1.093 71 I HN 0.940 nan 8.210 nan 0.000 0.453 72 S N -0.762 114.841 115.700 -0.161 0.000 3.327 72 S HA 0.212 4.680 4.470 -0.004 0.000 0.844 72 S C 0.245 174.787 174.600 -0.097 0.000 1.110 72 S CA -0.359 57.762 58.200 -0.131 0.000 1.105 72 S CB -1.641 61.493 63.200 -0.110 0.000 0.752 72 S HN 1.762 nan 8.310 nan 0.000 0.279 73 G N 1.728 110.491 108.800 -0.062 0.000 2.796 73 G HA2 0.380 4.337 3.960 -0.004 0.000 0.226 73 G HA3 0.380 4.337 3.960 -0.004 0.000 0.226 73 G C 0.283 175.084 174.900 -0.164 0.000 1.381 73 G CA 0.481 45.538 45.100 -0.071 0.000 0.867 73 G HN 2.507 nan 8.290 nan 0.000 0.552 74 A N 0.136 122.763 122.820 -0.321 0.000 2.401 74 A HA 0.678 4.996 4.320 -0.004 0.000 0.259 74 A C 0.585 177.994 177.584 -0.292 0.000 1.103 74 A CA 1.061 52.673 52.037 -0.708 0.000 0.789 74 A CB 0.431 18.994 19.000 -0.730 0.000 1.035 74 A HN 1.590 nan 8.150 nan 0.000 0.491 75 Q N 2.122 121.833 119.800 -0.148 0.000 2.331 75 Q HA 0.520 4.857 4.340 -0.004 0.000 0.272 75 Q C -1.217 174.904 176.000 0.202 0.000 1.062 75 Q CA -0.776 55.066 55.803 0.065 0.000 0.806 75 Q CB 1.397 30.214 28.738 0.131 0.000 1.312 75 Q HN 0.732 nan 8.270 nan 0.000 0.431 76 Q N 1.112 121.127 119.800 0.358 0.000 2.299 76 Q HA 0.474 4.811 4.340 -0.004 0.000 0.246 76 Q C -0.832 175.345 176.000 0.295 0.000 0.935 76 Q CA -0.590 55.416 55.803 0.338 0.000 0.887 76 Q CB 2.014 30.970 28.738 0.364 0.000 1.223 76 Q HN 0.486 nan 8.270 nan 0.000 0.439 77 V N 1.860 121.864 119.914 0.151 0.000 2.378 77 V HA 0.201 4.319 4.120 -0.004 0.000 0.288 77 V C -0.276 175.612 176.094 -0.344 0.000 1.016 77 V CA -0.533 61.723 62.300 -0.073 0.000 0.840 77 V CB 1.639 33.473 31.823 0.017 0.000 0.994 77 V HN 0.741 nan 8.190 nan 0.000 0.431 78 S N 6.334 121.458 115.700 -0.960 0.000 2.475 78 S HA 0.669 5.136 4.470 -0.004 0.000 0.281 78 S C -0.614 173.543 174.600 -0.739 0.000 1.198 78 S CA -0.429 57.008 58.200 -1.273 0.000 1.063 78 S CB 0.239 62.359 63.200 -1.800 0.000 0.972 78 S HN 0.604 nan 8.310 nan 0.000 0.486 79 L N 5.268 126.145 121.223 -0.577 0.000 2.457 79 L HA 0.379 4.717 4.340 -0.004 0.000 0.252 79 L C 0.287 176.964 176.870 -0.321 0.000 1.132 79 L CA -0.371 54.271 54.840 -0.330 0.000 0.938 79 L CB 1.239 43.170 42.059 -0.213 0.000 1.246 79 L HN 0.720 nan 8.230 nan 0.000 0.476 80 Q N 2.223 121.849 119.800 -0.290 0.000 2.269 80 Q HA 0.194 4.532 4.340 -0.004 0.000 0.300 80 Q C 0.286 176.172 176.000 -0.190 0.000 1.070 80 Q CA -0.112 55.558 55.803 -0.222 0.000 0.957 80 Q CB 1.052 29.712 28.738 -0.131 0.000 1.131 80 Q HN 0.653 nan 8.270 nan 0.000 0.377 81 A N 5.124 127.840 122.820 -0.172 0.000 2.477 81 A HA 0.093 4.410 4.320 -0.004 0.000 0.246 81 A C -0.095 177.399 177.584 -0.150 0.000 1.078 81 A CA -0.024 51.914 52.037 -0.165 0.000 0.770 81 A CB 0.175 19.099 19.000 -0.127 0.000 1.011 81 A HN 1.059 nan 8.150 nan 0.000 0.494 82 N N 0.812 119.405 118.700 -0.178 0.000 2.663 82 N HA -0.169 4.569 4.740 -0.004 0.000 0.263 82 N C 0.586 176.025 175.510 -0.120 0.000 1.109 82 N CA 1.470 54.436 53.050 -0.141 0.000 0.701 82 N CB -1.407 37.023 38.487 -0.095 0.000 0.879 82 N HN 1.743 nan 8.380 nan 0.000 0.550 83 G N -2.135 106.582 108.800 -0.139 0.000 4.003 83 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.204 83 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.204 83 G C 0.549 175.448 174.900 -0.000 0.000 1.077 83 G CA 0.412 45.476 45.100 -0.060 0.000 0.872 83 G HN 0.529 nan 8.290 nan 0.000 0.350 84 c N 1.455 119.975 118.600 -0.133 0.000 3.642 84 c HA 0.516 5.084 4.570 -0.004 0.000 0.305 84 c C 1.037 175.009 174.090 -0.196 0.000 1.492 84 c CA -0.099 56.194 56.329 -0.060 0.000 1.809 84 c CB 0.391 42.856 42.510 -0.075 0.000 2.639 84 c HN 0.226 nan 8.230 nan 0.000 0.672 85 V N 2.420 122.042 119.914 -0.487 0.000 2.008 85 V HA 0.232 4.349 4.120 -0.004 0.000 0.262 85 V C -0.879 174.869 176.094 -0.576 0.000 1.580 85 V CA 0.447 62.492 62.300 -0.425 0.000 1.515 85 V CB -1.486 30.130 31.823 -0.345 0.000 1.474 85 V HN 0.429 nan 8.190 nan 0.000 0.504 86 Y N -0.307 119.994 120.300 0.001 0.000 2.462 86 Y HA 0.420 4.968 4.550 -0.004 0.000 0.346 86 Y C 1.181 177.124 175.900 0.073 0.000 0.976 86 Y CA -1.200 56.928 58.100 0.046 0.000 1.044 86 Y CB 1.235 39.749 38.460 0.091 0.000 1.230 86 Y HN 0.312 nan 8.280 nan 0.000 0.455 87 H N 1.701 120.849 119.070 0.129 0.000 2.319 87 H HA -0.164 4.390 4.556 -0.003 0.000 0.297 87 H C 2.009 177.370 175.328 0.055 0.000 1.097 87 H CA 2.512 58.584 56.048 0.041 0.000 1.285 87 H CB -0.214 29.542 29.762 -0.010 0.000 1.368 87 H HN 0.963 nan 8.280 nan 0.000 0.495 88 G N -1.763 107.105 108.800 0.114 0.000 2.394 88 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.215 88 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.215 88 G C 1.772 176.728 174.900 0.093 0.000 1.165 88 G CA 1.097 46.228 45.100 0.051 0.000 0.784 88 G HN 0.471 nan 8.290 nan 0.000 0.535 89 T N 1.494 116.149 114.554 0.169 0.000 2.746 89 T HA -0.048 4.300 4.350 -0.004 0.000 0.267 89 T C 2.380 177.161 174.700 0.135 0.000 1.039 89 T CA 0.903 63.114 62.100 0.185 0.000 1.142 89 T CB -0.143 68.880 68.868 0.258 0.000 0.866 89 T HN 0.244 nan 8.240 nan 0.000 0.444 90 I N 0.751 121.350 120.570 0.048 0.000 2.163 90 I HA -0.180 3.988 4.170 -0.004 0.000 0.243 90 I C 2.236 178.324 176.117 -0.049 0.000 1.085 90 I CA 1.481 62.762 61.300 -0.031 0.000 1.347 90 I CB -0.424 37.520 38.000 -0.094 0.000 1.044 90 I HN 0.219 nan 8.210 nan 0.000 0.408 91 I N -0.329 120.187 120.570 -0.090 0.000 2.252 91 I HA -0.323 3.844 4.170 -0.004 0.000 0.245 91 I C 2.637 178.751 176.117 -0.006 0.000 1.102 91 I CA 1.511 62.758 61.300 -0.088 0.000 1.385 91 I CB -0.640 37.269 38.000 -0.152 0.000 1.064 91 I HN 0.283 nan 8.210 nan 0.000 0.414 92 H N 1.358 120.411 119.070 -0.028 0.000 2.289 92 H HA -0.203 4.351 4.556 -0.003 0.000 0.296 92 H C 2.172 177.489 175.328 -0.019 0.000 1.091 92 H CA 2.073 58.110 56.048 -0.019 0.000 1.274 92 H CB 0.178 29.988 29.762 0.080 0.000 1.364 92 H HN 0.175 nan 8.280 nan 0.000 0.490 93 E N 0.077 120.386 120.200 0.182 0.000 2.047 93 E HA -0.112 4.236 4.350 -0.004 0.000 0.191 93 E C 2.397 179.081 176.600 0.140 0.000 0.987 93 E CA 0.547 57.076 56.400 0.215 0.000 0.799 93 E CB -0.401 29.418 29.700 0.197 0.000 0.752 93 E HN 0.372 nan 8.360 nan 0.000 0.449 94 L N 0.651 121.915 121.223 0.068 0.000 2.131 94 L HA -0.075 4.263 4.340 -0.004 0.000 0.210 94 L C 2.438 179.383 176.870 0.126 0.000 1.092 94 L CA 1.354 56.249 54.840 0.091 0.000 0.759 94 L CB -0.776 41.289 42.059 0.010 0.000 0.903 94 L HN 0.172 nan 8.230 nan 0.000 0.435 95 M N -2.114 117.510 119.600 0.039 0.000 2.229 95 M HA -0.190 4.288 4.480 -0.004 0.000 0.264 95 M C 2.309 178.679 176.300 0.116 0.000 1.063 95 M CA 1.241 56.556 55.300 0.025 0.000 1.114 95 M CB -0.180 32.340 32.600 -0.134 0.000 1.387 95 M HN 0.263 nan 8.290 nan 0.000 0.420 96 H N 0.051 119.139 119.070 0.030 0.000 2.290 96 H HA -0.098 4.455 4.556 -0.004 0.000 0.298 96 H C 2.122 177.531 175.328 0.136 0.000 1.087 96 H CA 1.960 58.029 56.048 0.035 0.000 1.291 96 H CB -0.671 29.097 29.762 0.010 0.000 1.369 96 H HN 0.524 nan 8.280 nan 0.000 0.492 97 A N 0.844 123.862 122.820 0.330 0.000 1.940 97 A HA -0.137 4.181 4.320 -0.004 0.000 0.219 97 A C 2.745 180.609 177.584 0.467 0.000 1.176 97 A CA 1.399 53.666 52.037 0.384 0.000 0.631 97 A CB -0.878 18.310 19.000 0.313 0.000 0.814 97 A HN 0.345 nan 8.150 nan 0.000 0.446 98 I N -1.379 119.399 120.570 0.347 0.000 2.208 98 I HA -0.160 4.008 4.170 -0.004 0.000 0.245 98 I C 1.738 178.138 176.117 0.472 0.000 1.097 98 I CA 1.623 63.163 61.300 0.399 0.000 1.363 98 I CB -0.087 38.076 38.000 0.271 0.000 1.051 98 I HN 0.523 nan 8.210 nan 0.000 0.413 99 G N -0.841 108.126 108.800 0.278 0.000 3.034 99 G HA2 -0.015 3.943 3.960 -0.004 0.000 0.222 99 G HA3 -0.015 3.943 3.960 -0.004 0.000 0.222 99 G C -0.364 174.246 174.900 -0.484 0.000 0.980 99 G CA -0.764 44.290 45.100 -0.075 0.000 1.008 99 G HN 0.067 nan 8.290 nan 0.000 0.632 100 F N 0.267 120.142 119.950 -0.124 0.000 2.522 100 F HA 0.812 5.337 4.527 -0.002 0.000 0.324 100 F C 0.373 176.035 175.800 -0.231 0.000 1.077 100 F CA -1.152 56.728 58.000 -0.201 0.000 0.944 100 F CB 1.344 40.276 39.000 -0.112 0.000 1.175 100 F HN 0.033 nan 8.300 nan 0.000 0.468 101 Y N -0.422 119.951 120.300 0.122 0.000 2.518 101 Y HA 0.351 4.898 4.550 -0.005 0.000 0.332 101 Y C 0.284 176.122 175.900 -0.104 0.000 1.276 101 Y CA -1.007 57.089 58.100 -0.007 0.000 1.418 101 Y CB 0.176 38.611 38.460 -0.040 0.000 1.527 101 Y HN 0.463 nan 8.280 nan 0.000 0.549 102 H N -0.229 118.918 119.070 0.127 0.000 2.790 102 H HA 0.002 4.555 4.556 -0.004 0.000 0.358 102 H C 0.718 175.913 175.328 -0.221 0.000 1.103 102 H CA 0.101 56.032 56.048 -0.194 0.000 1.426 102 H CB 0.891 30.270 29.762 -0.638 0.000 1.424 102 H HN 0.619 nan 8.280 nan 0.000 0.599 103 E N 1.210 121.357 120.200 -0.088 0.000 2.150 103 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 103 E C 1.347 177.794 176.600 -0.255 0.000 0.985 103 E CA 1.148 57.437 56.400 -0.185 0.000 0.814 103 E CB 0.066 29.664 29.700 -0.171 0.000 0.752 103 E HN 0.739 nan 8.360 nan 0.000 0.466 104 H N -1.637 117.295 119.070 -0.230 0.000 2.543 104 H HA 0.162 4.717 4.556 -0.003 0.000 0.269 104 H C 0.590 176.001 175.328 0.138 0.000 1.005 104 H CA 1.269 57.262 56.048 -0.093 0.000 1.146 104 H CB -0.278 29.303 29.762 -0.302 0.000 1.353 104 H HN 0.175 nan 8.280 nan 0.000 0.595 105 T N -2.050 112.444 114.554 -0.101 0.000 3.145 105 T HA 0.257 4.605 4.350 -0.004 0.000 0.281 105 T C 0.693 175.427 174.700 0.056 0.000 1.003 105 T CA -0.654 61.449 62.100 0.004 0.000 0.901 105 T CB 0.625 69.443 68.868 -0.084 0.000 1.112 105 T HN 0.081 nan 8.240 nan 0.000 0.535 106 R N 0.802 121.387 120.500 0.143 0.000 2.756 106 R HA 0.253 4.591 4.340 -0.004 0.000 0.264 106 R C 1.499 177.937 176.300 0.229 0.000 1.026 106 R CA 0.024 56.258 56.100 0.224 0.000 1.121 106 R CB 0.283 30.813 30.300 0.383 0.000 0.999 106 R HN 0.274 nan 8.270 nan 0.000 0.449 107 M N 1.406 121.125 119.600 0.198 0.000 2.267 107 M HA -0.187 4.291 4.480 -0.004 0.000 0.263 107 M C 0.919 177.364 176.300 0.241 0.000 1.063 107 M CA 1.584 56.987 55.300 0.172 0.000 1.090 107 M CB -0.266 32.399 32.600 0.107 0.000 1.392 107 M HN 0.591 nan 8.290 nan 0.000 0.422 108 D N -0.255 120.353 120.400 0.348 0.000 2.325 108 D HA -0.032 4.606 4.640 -0.004 0.000 0.225 108 D C 1.362 177.805 176.300 0.238 0.000 1.096 108 D CA 0.057 54.214 54.000 0.263 0.000 0.844 108 D CB -0.429 40.527 40.800 0.261 0.000 0.925 108 D HN 0.364 nan 8.370 nan 0.000 0.513 109 R N 0.614 121.266 120.500 0.252 0.000 2.159 109 R HA -0.112 4.226 4.340 -0.004 0.000 0.237 109 R C 0.836 177.180 176.300 0.073 0.000 1.131 109 R CA 1.353 57.575 56.100 0.204 0.000 0.982 109 R CB -0.748 29.748 30.300 0.327 0.000 0.868 109 R HN -0.043 nan 8.270 nan 0.000 0.453 110 D N 0.274 120.720 120.400 0.077 0.000 2.347 110 D HA -0.040 4.598 4.640 -0.004 0.000 0.215 110 D C 0.624 176.896 176.300 -0.046 0.000 0.976 110 D CA 0.540 54.559 54.000 0.031 0.000 0.884 110 D CB -0.197 40.629 40.800 0.043 0.000 0.915 110 D HN 0.306 nan 8.370 nan 0.000 0.526 111 N N -0.372 118.268 118.700 -0.100 0.000 2.453 111 N HA -0.120 4.618 4.740 -0.004 0.000 0.183 111 N C 0.852 176.036 175.510 -0.544 0.000 1.041 111 N CA 0.781 53.637 53.050 -0.323 0.000 0.900 111 N CB -0.024 38.199 38.487 -0.440 0.000 0.961 111 N HN 0.394 nan 8.380 nan 0.000 0.443 112 Y N -1.249 118.877 120.300 -0.290 0.000 2.652 112 Y HA 0.263 4.811 4.550 -0.005 0.000 0.275 112 Y C 0.706 176.580 175.900 -0.043 0.000 1.133 112 Y CA -0.406 57.490 58.100 -0.341 0.000 1.246 112 Y CB 0.660 38.431 38.460 -1.148 0.000 1.334 112 Y HN -0.164 nan 8.280 nan 0.000 0.493 113 V N -2.652 117.327 119.914 0.108 0.000 3.102 113 V HA 0.739 4.857 4.120 -0.004 0.000 0.312 113 V C -0.473 175.662 176.094 0.067 0.000 1.135 113 V CA -0.721 61.675 62.300 0.160 0.000 1.022 113 V CB 1.734 33.719 31.823 0.270 0.000 1.056 113 V HN -0.099 nan 8.190 nan 0.000 0.436 114 T N 3.997 118.568 114.554 0.029 0.000 2.823 114 T HA 0.665 5.013 4.350 -0.004 0.000 0.279 114 T C -0.544 174.100 174.700 -0.093 0.000 0.998 114 T CA -0.275 61.815 62.100 -0.017 0.000 0.994 114 T CB 1.081 69.934 68.868 -0.024 0.000 0.960 114 T HN 0.601 nan 8.240 nan 0.000 0.448 115 I N 3.874 124.334 120.570 -0.184 0.000 2.315 115 I HA 0.283 4.451 4.170 -0.004 0.000 0.291 115 I C 0.303 176.162 176.117 -0.430 0.000 1.006 115 I CA -0.950 60.054 61.300 -0.492 0.000 1.265 115 I CB 0.698 38.128 38.000 -0.950 0.000 1.387 115 I HN 0.484 nan 8.210 nan 0.000 0.475 116 N N 6.451 124.936 118.700 -0.358 0.000 2.807 116 N HA 0.079 4.817 4.740 -0.004 0.000 0.259 116 N C 0.795 176.189 175.510 -0.192 0.000 1.149 116 N CA -0.095 52.844 53.050 -0.186 0.000 1.042 116 N CB 0.068 38.485 38.487 -0.117 0.000 1.367 116 N HN 0.379 nan 8.380 nan 0.000 0.516 117 Y N 0.948 121.192 120.300 -0.093 0.000 2.384 117 Y HA -0.203 4.344 4.550 -0.004 0.000 0.289 117 Y C 2.466 178.361 175.900 -0.009 0.000 1.152 117 Y CA 0.968 59.035 58.100 -0.056 0.000 1.258 117 Y CB 0.117 38.557 38.460 -0.033 0.000 0.979 117 Y HN 0.484 nan 8.280 nan 0.000 0.549 118 Q N -0.015 119.850 119.800 0.109 0.000 2.291 118 Q HA -0.139 4.199 4.340 -0.004 0.000 0.205 118 Q C 0.584 176.624 176.000 0.065 0.000 0.970 118 Q CA 1.372 57.223 55.803 0.080 0.000 0.876 118 Q CB -0.453 28.317 28.738 0.054 0.000 0.935 118 Q HN 0.400 nan 8.270 nan 0.000 0.455 119 N N 0.346 119.072 118.700 0.042 0.000 2.280 119 N HA 0.117 4.855 4.740 -0.004 0.000 0.192 119 N C -0.347 175.218 175.510 0.092 0.000 1.109 119 N CA 0.061 53.141 53.050 0.051 0.000 0.855 119 N CB 0.854 39.355 38.487 0.023 0.000 0.974 119 N HN 0.015 nan 8.380 nan 0.000 0.482 120 V N 1.649 121.629 119.914 0.110 0.000 2.546 120 V HA 0.039 4.156 4.120 -0.004 0.000 0.284 120 V C 0.585 176.802 176.094 0.204 0.000 1.050 120 V CA -1.095 61.328 62.300 0.205 0.000 0.981 120 V CB 1.337 33.299 31.823 0.232 0.000 0.990 120 V HN 0.116 nan 8.190 nan 0.000 0.474 121 D N 6.120 126.660 120.400 0.232 0.000 2.531 121 D HA 0.006 4.643 4.640 -0.004 0.000 0.239 121 D C -1.562 174.832 176.300 0.156 0.000 1.144 121 D CA -1.133 52.977 54.000 0.183 0.000 0.869 121 D CB 1.709 42.635 40.800 0.210 0.000 1.160 121 D HN 0.258 nan 8.370 nan 0.000 0.484 122 P HA -0.124 nan 4.420 nan 0.000 0.219 122 P C 1.022 178.369 177.300 0.079 0.000 1.146 122 P CA 1.090 64.249 63.100 0.099 0.000 0.808 122 P CB 0.098 31.842 31.700 0.074 0.000 0.779 123 S N -2.636 113.106 115.700 0.070 0.000 2.603 123 S HA 0.101 4.569 4.470 -0.004 0.000 0.220 123 S C 1.286 175.897 174.600 0.018 0.000 0.967 123 S CA 0.485 58.711 58.200 0.043 0.000 0.920 123 S CB -0.598 62.627 63.200 0.041 0.000 0.773 123 S HN -0.002 nan 8.310 nan 0.000 0.529 124 M N 1.521 121.138 119.600 0.029 0.000 2.414 124 M HA 0.163 4.640 4.480 -0.004 0.000 0.357 124 M C 1.531 177.819 176.300 -0.020 0.000 1.059 124 M CA 0.624 55.879 55.300 -0.075 0.000 0.959 124 M CB -0.343 32.188 32.600 -0.116 0.000 1.522 124 M HN 0.533 nan 8.290 nan 0.000 0.551 125 T N -1.907 112.719 114.554 0.121 0.000 2.867 125 T HA -0.041 4.307 4.350 -0.004 0.000 0.268 125 T C 1.753 176.611 174.700 0.263 0.000 1.057 125 T CA 1.757 64.035 62.100 0.297 0.000 1.136 125 T CB -0.301 68.742 68.868 0.290 0.000 0.874 125 T HN 0.232 nan 8.240 nan 0.000 0.466 126 S N 2.182 117.934 115.700 0.087 0.000 2.469 126 S HA -0.047 4.420 4.470 -0.004 0.000 0.238 126 S C 1.878 176.466 174.600 -0.021 0.000 0.998 126 S CA 0.545 58.769 58.200 0.041 0.000 0.957 126 S CB -0.525 62.668 63.200 -0.011 0.000 0.764 126 S HN 0.565 nan 8.310 nan 0.000 0.514 127 N N 0.850 119.450 118.700 -0.167 0.000 2.443 127 N HA -0.015 4.722 4.740 -0.004 0.000 0.184 127 N C 0.424 175.734 175.510 -0.334 0.000 1.037 127 N CA 0.884 53.724 53.050 -0.350 0.000 0.896 127 N CB -0.213 37.772 38.487 -0.837 0.000 0.959 127 N HN 0.424 nan 8.380 nan 0.000 0.442 128 F N 0.813 120.827 119.950 0.106 0.000 2.693 128 F HA 0.191 4.715 4.527 -0.004 0.000 0.303 128 F C 0.352 176.242 175.800 0.151 0.000 1.097 128 F CA -0.757 57.343 58.000 0.167 0.000 1.330 128 F CB 0.036 39.132 39.000 0.160 0.000 1.067 128 F HN -0.294 nan 8.300 nan 0.000 0.565 129 D N 1.355 121.871 120.400 0.193 0.000 2.458 129 D HA 0.034 4.671 4.640 -0.004 0.000 0.243 129 D C 0.628 176.953 176.300 0.041 0.000 1.146 129 D CA 0.394 54.454 54.000 0.100 0.000 0.877 129 D CB 0.788 41.590 40.800 0.004 0.000 1.176 129 D HN 0.073 nan 8.370 nan 0.000 0.461 130 I N 2.496 123.088 120.570 0.036 0.000 2.683 130 I HA -0.116 4.052 4.170 -0.004 0.000 0.286 130 I C 0.714 176.751 176.117 -0.134 0.000 1.175 130 I CA 0.371 61.663 61.300 -0.014 0.000 1.429 130 I CB 0.394 38.403 38.000 0.015 0.000 1.371 130 I HN 0.127 nan 8.210 nan 0.000 0.569 131 D N 6.451 126.732 120.400 -0.198 0.000 2.498 131 D HA 0.020 4.658 4.640 -0.004 0.000 0.229 131 D C 1.210 177.348 176.300 -0.270 0.000 1.188 131 D CA 0.108 53.893 54.000 -0.358 0.000 1.028 131 D CB 0.518 40.980 40.800 -0.562 0.000 1.087 131 D HN 0.580 nan 8.370 nan 0.000 0.510 132 T N 0.489 114.860 114.554 -0.306 0.000 2.788 132 T HA -0.181 4.167 4.350 -0.004 0.000 0.268 132 T C 0.645 175.256 174.700 -0.148 0.000 1.044 132 T CA 0.943 62.875 62.100 -0.280 0.000 1.139 132 T CB -0.090 68.506 68.868 -0.454 0.000 0.867 132 T HN 0.351 nan 8.240 nan 0.000 0.454 133 Y N 2.990 123.212 120.300 -0.130 0.000 2.802 133 Y HA 0.553 5.102 4.550 -0.002 0.000 0.330 133 Y C 0.670 176.523 175.900 -0.078 0.000 1.193 133 Y CA -1.787 56.257 58.100 -0.093 0.000 1.427 133 Y CB -0.557 37.858 38.460 -0.075 0.000 1.357 133 Y HN 0.138 nan 8.280 nan 0.000 0.501 134 S N 2.074 117.807 115.700 0.055 0.000 2.656 134 S HA 0.921 5.389 4.470 -0.004 0.000 0.273 134 S C -0.955 173.598 174.600 -0.078 0.000 1.168 134 S CA -1.380 56.849 58.200 0.047 0.000 0.817 134 S CB 2.816 66.045 63.200 0.048 0.000 1.146 134 S HN 0.555 nan 8.310 nan 0.000 0.475 135 R N -0.229 120.217 120.500 -0.090 0.000 2.673 135 R HA 0.625 4.963 4.340 -0.004 0.000 0.281 135 R C -1.834 174.416 176.300 -0.085 0.000 0.991 135 R CA -0.853 55.168 56.100 -0.132 0.000 0.896 135 R CB 0.501 30.777 30.300 -0.040 0.000 1.201 135 R HN 0.598 nan 8.270 nan 0.000 0.457 136 Y N 1.126 121.476 120.300 0.083 0.000 2.336 136 Y HA 0.239 4.787 4.550 -0.004 0.000 0.331 136 Y C 0.985 176.940 175.900 0.092 0.000 1.211 136 Y CA -0.764 57.394 58.100 0.097 0.000 1.346 136 Y CB 1.589 40.101 38.460 0.086 0.000 1.271 136 Y HN 0.463 nan 8.280 nan 0.000 0.538 137 V N -0.313 119.776 119.914 0.291 0.000 2.647 137 V HA 0.586 4.704 4.120 -0.004 0.000 0.305 137 V C 0.716 176.914 176.094 0.172 0.000 1.162 137 V CA -0.248 62.176 62.300 0.207 0.000 1.248 137 V CB 0.219 32.174 31.823 0.221 0.000 1.508 137 V HN 1.099 nan 8.190 nan 0.000 0.647 138 G N -0.040 108.848 108.800 0.146 0.000 2.175 138 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.244 138 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.244 138 G C -0.123 174.812 174.900 0.059 0.000 0.982 138 G CA 0.208 45.362 45.100 0.091 0.000 0.641 138 G HN 0.600 nan 8.290 nan 0.000 0.527 139 E N 0.677 120.911 120.200 0.056 0.000 2.293 139 E HA 0.432 4.779 4.350 -0.004 0.000 0.270 139 E C -0.863 175.712 176.600 -0.042 0.000 0.879 139 E CA -0.756 55.650 56.400 0.011 0.000 0.756 139 E CB 1.625 31.333 29.700 0.013 0.000 1.208 139 E HN 0.203 nan 8.360 nan 0.000 0.428 140 D N 0.437 120.800 120.400 -0.062 0.000 2.398 140 D HA 0.060 4.698 4.640 -0.004 0.000 0.247 140 D C -0.103 176.122 176.300 -0.126 0.000 1.227 140 D CA -0.094 53.849 54.000 -0.096 0.000 0.980 140 D CB 0.480 41.259 40.800 -0.034 0.000 1.106 140 D HN 0.318 nan 8.370 nan 0.000 0.493 141 Y N 0.784 120.855 120.300 -0.382 0.000 2.610 141 Y HA -0.020 4.528 4.550 -0.005 0.000 0.332 141 Y C 0.026 175.596 175.900 -0.550 0.000 1.201 141 Y CA 0.650 58.391 58.100 -0.598 0.000 1.465 141 Y CB 0.381 38.028 38.460 -1.354 0.000 1.283 141 Y HN -0.012 nan 8.280 nan 0.000 0.563 142 Q N 6.083 125.589 119.800 -0.490 0.000 2.303 142 Q HA 0.092 4.430 4.340 -0.004 0.000 0.267 142 Q C -0.149 175.678 176.000 -0.289 0.000 1.011 142 Q CA -0.502 55.137 55.803 -0.274 0.000 0.740 142 Q CB 1.072 29.725 28.738 -0.142 0.000 1.250 142 Q HN 0.921 nan 8.270 nan 0.000 0.458 143 Y N 0.568 120.723 120.300 -0.242 0.000 2.256 143 Y HA -0.223 4.326 4.550 -0.003 0.000 0.288 143 Y C 1.009 176.606 175.900 -0.504 0.000 1.155 143 Y CA 1.481 59.281 58.100 -0.500 0.000 1.203 143 Y CB 0.111 38.160 38.460 -0.686 0.000 0.980 143 Y HN 0.569 nan 8.280 nan 0.000 0.530 144 Y N -0.855 119.460 120.300 0.024 0.000 2.532 144 Y HA 0.249 4.797 4.550 -0.003 0.000 0.283 144 Y C 1.153 177.063 175.900 0.017 0.000 1.181 144 Y CA -1.121 56.981 58.100 0.003 0.000 1.256 144 Y CB -0.624 37.847 38.460 0.018 0.000 1.112 144 Y HN -0.190 nan 8.280 nan 0.000 0.521 145 S N 0.438 116.213 115.700 0.125 0.000 2.558 145 S HA -0.074 4.394 4.470 -0.004 0.000 0.291 145 S C 1.566 176.251 174.600 0.142 0.000 1.306 145 S CA -0.346 57.903 58.200 0.082 0.000 1.056 145 S CB 0.288 63.492 63.200 0.007 0.000 0.836 145 S HN 0.402 nan 8.310 nan 0.000 0.504 146 I N 4.392 125.023 120.570 0.101 0.000 2.657 146 I HA -0.077 4.091 4.170 -0.004 0.000 0.261 146 I C 1.574 177.853 176.117 0.269 0.000 1.212 146 I CA 1.406 62.793 61.300 0.144 0.000 1.453 146 I CB -0.132 37.910 38.000 0.071 0.000 1.092 146 I HN 0.654 nan 8.210 nan 0.000 0.452 147 M N -0.977 118.727 119.600 0.173 0.000 2.495 147 M HA 0.115 4.592 4.480 -0.004 0.000 0.237 147 M C 0.603 177.104 176.300 0.336 0.000 1.131 147 M CA 0.372 55.782 55.300 0.183 0.000 1.032 147 M CB -1.361 31.212 32.600 -0.046 0.000 1.513 147 M HN 0.088 nan 8.290 nan 0.000 0.488 148 H N 0.041 119.262 119.070 0.253 0.000 2.487 148 H HA 0.249 4.803 4.556 -0.004 0.000 0.333 148 H C -0.869 174.662 175.328 0.339 0.000 1.114 148 H CA -0.132 56.101 56.048 0.308 0.000 1.310 148 H CB 0.966 30.843 29.762 0.192 0.000 1.462 148 H HN -0.045 nan 8.280 nan 0.000 0.516 149 Y N 0.913 121.287 120.300 0.123 0.000 2.408 149 Y HA 0.324 4.872 4.550 -0.003 0.000 0.324 149 Y C 1.274 177.215 175.900 0.068 0.000 1.302 149 Y CA -0.573 57.489 58.100 -0.063 0.000 1.384 149 Y CB 0.487 38.722 38.460 -0.374 0.000 1.367 149 Y HN 0.691 nan 8.280 nan 0.000 0.525 150 G N -0.058 108.805 108.800 0.106 0.000 2.531 150 G HA2 0.338 4.296 3.960 -0.004 0.000 0.313 150 G HA3 0.338 4.296 3.960 -0.004 0.000 0.313 150 G C 0.336 175.191 174.900 -0.075 0.000 1.238 150 G CA -0.717 44.388 45.100 0.009 0.000 0.994 150 G HN 0.653 nan 8.290 nan 0.000 0.493 151 K N -1.603 118.642 120.400 -0.259 0.000 2.283 151 K HA -0.030 4.288 4.320 -0.004 0.000 0.202 151 K C 0.635 176.917 176.600 -0.530 0.000 1.048 151 K CA 1.346 57.374 56.287 -0.431 0.000 0.948 151 K CB -0.095 32.007 32.500 -0.664 0.000 0.742 151 K HN 0.434 nan 8.250 nan 0.000 0.458 152 Y N 1.624 121.732 120.300 -0.319 0.000 2.507 152 Y HA 0.293 4.840 4.550 -0.004 0.000 0.254 152 Y C 0.050 175.809 175.900 -0.235 0.000 1.171 152 Y CA -0.998 56.799 58.100 -0.505 0.000 1.238 152 Y CB 0.405 38.019 38.460 -1.410 0.000 1.148 152 Y HN -0.117 nan 8.280 nan 0.000 0.525 153 S N 1.705 117.410 115.700 0.009 0.000 2.673 153 S HA -0.061 4.406 4.470 -0.004 0.000 0.308 153 S C -0.008 174.596 174.600 0.008 0.000 1.246 153 S CA 0.284 58.393 58.200 -0.152 0.000 1.077 153 S CB -0.695 62.388 63.200 -0.195 0.000 0.814 153 S HN 0.470 nan 8.310 nan 0.000 0.503 154 F N 0.232 120.353 119.950 0.286 0.000 2.988 154 F HA -0.212 4.313 4.527 -0.004 0.000 0.287 154 F C 1.043 176.993 175.800 0.250 0.000 0.781 154 F CA 0.515 58.668 58.000 0.255 0.000 1.221 154 F CB -2.461 36.692 39.000 0.255 0.000 1.392 154 F HN 0.518 nan 8.300 nan 0.000 0.425 155 S N 1.155 117.048 115.700 0.321 0.000 2.562 155 S HA 0.413 4.881 4.470 -0.004 0.000 0.281 155 S C 1.699 176.429 174.600 0.216 0.000 1.333 155 S CA -0.175 58.162 58.200 0.228 0.000 1.052 155 S CB 0.560 63.841 63.200 0.136 0.000 0.884 155 S HN 0.403 nan 8.310 nan 0.000 0.506 156 I N 1.533 122.200 120.570 0.161 0.000 2.756 156 I HA 0.076 4.244 4.170 -0.004 0.000 0.262 156 I C 0.837 177.017 176.117 0.104 0.000 1.225 156 I CA 0.963 62.340 61.300 0.128 0.000 1.472 156 I CB -0.126 37.934 38.000 0.099 0.000 1.094 156 I HN 0.595 nan 8.210 nan 0.000 0.454 157 Q N 0.772 120.626 119.800 0.091 0.000 3.605 157 Q HA 0.179 4.517 4.340 -0.004 0.000 0.222 157 Q C -1.467 174.543 176.000 0.017 0.000 0.915 157 Q CA -0.602 55.235 55.803 0.058 0.000 0.731 157 Q CB 0.515 29.266 28.738 0.022 0.000 1.423 157 Q HN 0.459 nan 8.270 nan 0.000 0.446 158 W N 2.469 123.705 121.300 -0.106 0.000 2.295 158 W HA 0.288 4.945 4.660 -0.004 0.000 0.335 158 W C 1.359 177.609 176.519 -0.448 0.000 1.351 158 W CA 2.447 59.657 57.345 -0.224 0.000 1.273 158 W CB 0.619 30.001 29.460 -0.129 0.000 1.214 158 W HN 0.846 nan 8.180 nan 0.000 0.563 159 G N 1.881 109.851 108.800 -1.384 0.000 2.213 159 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.236 159 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.236 159 G C 0.179 174.551 174.900 -0.880 0.000 0.991 159 G CA 0.153 44.456 45.100 -1.327 0.000 0.629 159 G HN 0.655 nan 8.290 nan 0.000 0.517 160 V N 0.229 119.817 119.914 -0.542 0.000 3.054 160 V HA 0.436 4.553 4.120 -0.004 0.000 0.227 160 V C 1.120 177.204 176.094 -0.016 0.000 1.252 160 V CA 0.724 62.923 62.300 -0.169 0.000 1.279 160 V CB 0.219 31.985 31.823 -0.095 0.000 1.118 160 V HN 0.225 nan 8.190 nan 0.000 0.504 161 L N 1.908 123.124 121.223 -0.011 0.000 2.264 161 L HA 0.438 4.776 4.340 -0.004 0.000 0.289 161 L C -0.229 176.724 176.870 0.138 0.000 1.044 161 L CA -0.003 54.871 54.840 0.057 0.000 0.807 161 L CB 1.085 43.163 42.059 0.032 0.000 1.192 161 L HN 0.324 nan 8.230 nan 0.000 0.425 162 E N 0.937 121.187 120.200 0.082 0.000 2.266 162 E HA 0.169 4.517 4.350 -0.004 0.000 0.277 162 E C 0.434 176.997 176.600 -0.061 0.000 1.018 162 E CA -0.180 56.202 56.400 -0.030 0.000 0.840 162 E CB 1.666 31.271 29.700 -0.158 0.000 1.082 162 E HN 0.669 nan 8.360 nan 0.000 0.395 163 T N -0.524 113.980 114.554 -0.084 0.000 3.034 163 T HA 0.217 4.565 4.350 -0.004 0.000 0.248 163 T C 0.783 175.348 174.700 -0.226 0.000 1.040 163 T CA 0.049 62.065 62.100 -0.140 0.000 1.107 163 T CB 0.185 69.040 68.868 -0.022 0.000 0.932 163 T HN 0.274 nan 8.240 nan 0.000 0.474 164 I N 2.409 122.896 120.570 -0.138 0.000 2.382 164 I HA 0.528 4.696 4.170 -0.004 0.000 0.286 164 I C -1.217 174.858 176.117 -0.069 0.000 1.002 164 I CA -1.256 59.997 61.300 -0.077 0.000 1.135 164 I CB 2.275 40.312 38.000 0.063 0.000 1.288 164 I HN -0.087 nan 8.210 nan 0.000 0.448 165 V N 8.142 128.026 119.914 -0.050 0.000 2.409 165 V HA 0.363 4.481 4.120 -0.004 0.000 0.291 165 V C -2.093 173.997 176.094 -0.007 0.000 1.020 165 V CA -1.762 60.502 62.300 -0.059 0.000 0.848 165 V CB 1.771 33.553 31.823 -0.069 0.000 0.990 165 V HN 0.568 nan 8.190 nan 0.000 0.430 166 P HA 0.204 nan 4.420 nan 0.000 0.271 166 P C 0.627 177.908 177.300 -0.031 0.000 1.216 166 P CA -0.070 63.002 63.100 -0.047 0.000 0.771 166 P CB 1.418 32.880 31.700 -0.397 0.000 0.864 167 L N 0.872 122.130 121.223 0.058 0.000 2.313 167 L HA -0.019 4.319 4.340 -0.004 0.000 0.214 167 L C 1.532 178.397 176.870 -0.008 0.000 1.119 167 L CA 0.923 55.771 54.840 0.013 0.000 0.809 167 L CB -0.408 41.654 42.059 0.005 0.000 0.933 167 L HN 0.411 nan 8.230 nan 0.000 0.449 168 Q N 0.851 120.655 119.800 0.006 0.000 2.259 168 Q HA 0.135 4.472 4.340 -0.004 0.000 0.246 168 Q C 0.503 176.451 176.000 -0.087 0.000 0.920 168 Q CA -0.247 55.549 55.803 -0.012 0.000 0.895 168 Q CB 1.004 29.796 28.738 0.090 0.000 1.220 168 Q HN 0.335 nan 8.270 nan 0.000 0.439 169 N N 0.625 119.295 118.700 -0.051 0.000 1.021 169 N HA -0.307 4.431 4.740 -0.004 0.000 0.136 169 N C 0.264 175.730 175.510 -0.073 0.000 0.501 169 N CA 0.946 53.966 53.050 -0.049 0.000 0.839 169 N CB -0.896 37.578 38.487 -0.022 0.000 1.455 169 N HN 0.677 nan 8.380 nan 0.000 0.638 170 G N 0.589 109.354 108.800 -0.060 0.000 3.727 170 G HA2 0.513 4.471 3.960 -0.004 0.000 0.301 170 G HA3 0.513 4.471 3.960 -0.004 0.000 0.301 170 G C -0.173 174.686 174.900 -0.068 0.000 1.128 170 G CA -0.437 44.631 45.100 -0.053 0.000 1.545 170 G HN 0.430 nan 8.290 nan 0.000 0.555 171 I N 1.025 121.497 120.570 -0.163 0.000 2.359 171 I HA 0.316 4.483 4.170 -0.004 0.000 0.294 171 I C -0.912 175.127 176.117 -0.130 0.000 0.987 171 I CA -0.984 60.173 61.300 -0.239 0.000 1.225 171 I CB 1.833 39.420 38.000 -0.688 0.000 1.366 171 I HN 0.224 nan 8.210 nan 0.000 0.466 172 D N 6.526 126.950 120.400 0.040 0.000 2.454 172 D HA 0.368 5.006 4.640 -0.004 0.000 0.247 172 D C -0.632 175.720 176.300 0.086 0.000 1.129 172 D CA -0.367 53.639 54.000 0.010 0.000 0.877 172 D CB 0.810 41.608 40.800 -0.003 0.000 1.082 172 D HN 0.310 nan 8.370 nan 0.000 0.537 173 L N 3.848 125.058 121.223 -0.023 0.000 2.433 173 L HA 0.282 4.620 4.340 -0.004 0.000 0.275 173 L C 0.698 177.555 176.870 -0.023 0.000 1.128 173 L CA 0.015 54.857 54.840 0.003 0.000 0.875 173 L CB 0.312 42.348 42.059 -0.039 0.000 1.171 173 L HN 0.468 nan 8.230 nan 0.000 0.463 174 T N -1.388 113.177 114.554 0.018 0.000 2.942 174 T HA 0.433 4.781 4.350 -0.004 0.000 0.289 174 T C -0.364 174.290 174.700 -0.078 0.000 1.044 174 T CA -1.109 60.956 62.100 -0.060 0.000 1.023 174 T CB 2.321 71.126 68.868 -0.106 0.000 1.123 174 T HN 0.258 nan 8.240 nan 0.000 0.512 175 D N 1.308 121.560 120.400 -0.247 0.000 2.383 175 D HA 0.274 4.912 4.640 -0.004 0.000 0.248 175 D C -1.435 174.612 176.300 -0.423 0.000 1.170 175 D CA -1.862 51.924 54.000 -0.356 0.000 0.977 175 D CB 1.321 41.761 40.800 -0.600 0.000 1.120 175 D HN 0.242 nan 8.370 nan 0.000 0.481 176 P HA -0.161 nan 4.420 nan 0.000 0.216 176 P C 1.177 178.374 177.300 -0.172 0.000 1.150 176 P CA 1.403 64.430 63.100 -0.122 0.000 0.837 176 P CB -0.108 31.557 31.700 -0.058 0.000 0.786 177 Y N -1.765 118.504 120.300 -0.051 0.000 2.483 177 Y HA -0.046 4.502 4.550 -0.004 0.000 0.291 177 Y C 1.408 177.217 175.900 -0.152 0.000 1.143 177 Y CA 0.678 58.708 58.100 -0.116 0.000 1.289 177 Y CB -1.799 36.455 38.460 -0.344 0.000 0.983 177 Y HN -0.041 nan 8.280 nan 0.000 0.556 178 D N 0.156 120.320 120.400 -0.394 0.000 2.348 178 D HA -0.011 4.626 4.640 -0.004 0.000 0.211 178 D C 0.178 176.401 176.300 -0.129 0.000 0.998 178 D CA 0.503 54.381 54.000 -0.204 0.000 0.873 178 D CB 0.151 40.806 40.800 -0.242 0.000 0.925 178 D HN 0.236 nan 8.370 nan 0.000 0.524 179 K N 0.592 120.929 120.400 -0.104 0.000 2.205 179 K HA 0.380 4.698 4.320 -0.004 0.000 0.279 179 K C 0.670 177.247 176.600 -0.039 0.000 1.027 179 K CA -0.291 55.960 56.287 -0.060 0.000 0.932 179 K CB 1.702 34.192 32.500 -0.016 0.000 1.032 179 K HN -0.185 nan 8.250 nan 0.000 0.466 180 A N 3.425 126.200 122.820 -0.075 0.000 1.970 180 A HA -0.031 4.286 4.320 -0.004 0.000 0.216 180 A C 0.345 177.711 177.584 -0.363 0.000 1.170 180 A CA 1.171 53.083 52.037 -0.209 0.000 0.645 180 A CB -0.074 18.804 19.000 -0.203 0.000 0.816 180 A HN 0.688 nan 8.150 nan 0.000 0.447 181 H N -1.835 117.296 119.070 0.103 0.000 3.016 181 H HA 0.390 4.943 4.556 -0.004 0.000 0.362 181 H C -0.420 174.941 175.328 0.055 0.000 1.233 181 H CA -0.622 55.493 56.048 0.111 0.000 1.124 181 H CB 1.071 30.877 29.762 0.073 0.000 1.850 181 H HN 0.439 nan 8.280 nan 0.000 0.549 182 M N 1.138 120.835 119.600 0.162 0.000 2.240 182 M HA 0.350 4.828 4.480 -0.004 0.000 0.333 182 M C -0.577 175.768 176.300 0.076 0.000 1.110 182 M CA -0.261 55.085 55.300 0.076 0.000 1.173 182 M CB 0.582 33.193 32.600 0.019 0.000 1.458 182 M HN 0.265 nan 8.290 nan 0.000 0.458 183 L N 2.018 123.268 121.223 0.045 0.000 2.467 183 L HA 0.017 4.354 4.340 -0.004 0.000 0.270 183 L C 1.499 178.374 176.870 0.008 0.000 1.205 183 L CA -0.261 54.601 54.840 0.036 0.000 0.828 183 L CB 0.380 42.461 42.059 0.036 0.000 1.101 183 L HN 0.874 nan 8.230 nan 0.000 0.479 184 Q N 1.181 120.986 119.800 0.008 0.000 2.096 184 Q HA -0.201 4.137 4.340 -0.004 0.000 0.204 184 Q C 1.909 177.903 176.000 -0.010 0.000 0.982 184 Q CA 2.641 58.442 55.803 -0.002 0.000 0.850 184 Q CB -0.306 28.433 28.738 0.003 0.000 0.901 184 Q HN 0.880 nan 8.270 nan 0.000 0.422 185 T N -2.204 112.344 114.554 -0.010 0.000 2.962 185 T HA -0.116 4.232 4.350 -0.004 0.000 0.270 185 T C 1.230 175.896 174.700 -0.056 0.000 1.088 185 T CA 1.205 63.292 62.100 -0.021 0.000 1.127 185 T CB -0.283 68.575 68.868 -0.017 0.000 0.883 185 T HN 0.217 nan 8.240 nan 0.000 0.493 186 D N 1.977 122.331 120.400 -0.077 0.000 2.097 186 D HA 0.048 4.685 4.640 -0.004 0.000 0.197 186 D C 2.525 178.725 176.300 -0.167 0.000 0.984 186 D CA 1.477 55.383 54.000 -0.157 0.000 0.826 186 D CB -0.587 40.133 40.800 -0.133 0.000 0.973 186 D HN 0.564 nan 8.370 nan 0.000 0.460 187 A N 1.394 124.162 122.820 -0.087 0.000 1.902 187 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 187 A C 1.993 179.560 177.584 -0.028 0.000 1.181 187 A CA 1.416 53.419 52.037 -0.057 0.000 0.623 187 A CB -0.507 18.477 19.000 -0.025 0.000 0.818 187 A HN 0.110 nan 8.150 nan 0.000 0.443 188 N N 0.031 118.723 118.700 -0.014 0.000 2.104 188 N HA -0.179 4.559 4.740 -0.004 0.000 0.190 188 N C 1.877 177.416 175.510 0.049 0.000 1.024 188 N CA 1.700 54.762 53.050 0.019 0.000 0.853 188 N CB -0.501 37.997 38.487 0.018 0.000 1.008 188 N HN 0.682 nan 8.380 nan 0.000 0.424 189 Q N 0.158 119.972 119.800 0.023 0.000 2.119 189 Q HA 0.013 4.351 4.340 -0.004 0.000 0.201 189 Q C 2.122 178.274 176.000 0.253 0.000 0.972 189 Q CA 0.789 56.663 55.803 0.118 0.000 0.847 189 Q CB -0.030 28.729 28.738 0.036 0.000 0.903 189 Q HN 0.424 nan 8.270 nan 0.000 0.433 190 I N 1.117 121.750 120.570 0.105 0.000 2.179 190 I HA -0.283 3.884 4.170 -0.004 0.000 0.242 190 I C 1.799 178.087 176.117 0.284 0.000 1.088 190 I CA 0.879 62.340 61.300 0.269 0.000 1.357 190 I CB -0.410 37.620 38.000 0.049 0.000 1.051 190 I HN 0.240 nan 8.210 nan 0.000 0.409 191 N N 1.180 119.973 118.700 0.155 0.000 2.166 191 N HA -0.142 4.596 4.740 -0.004 0.000 0.186 191 N C 1.545 177.156 175.510 0.168 0.000 1.019 191 N CA 1.142 54.279 53.050 0.145 0.000 0.856 191 N CB -0.570 37.965 38.487 0.081 0.000 0.993 191 N HN 0.381 nan 8.380 nan 0.000 0.426 192 N N 1.172 119.968 118.700 0.159 0.000 2.120 192 N HA -0.108 4.630 4.740 -0.004 0.000 0.188 192 N C 1.819 177.418 175.510 0.148 0.000 1.024 192 N CA 0.413 53.546 53.050 0.139 0.000 0.852 192 N CB -0.592 37.974 38.487 0.131 0.000 1.003 192 N HN 0.165 nan 8.380 nan 0.000 0.424 193 L N -0.186 121.167 121.223 0.217 0.000 2.083 193 L HA -0.097 4.241 4.340 -0.004 0.000 0.209 193 L C 1.091 177.979 176.870 0.031 0.000 1.083 193 L CA 1.585 56.504 54.840 0.132 0.000 0.752 193 L CB -0.491 41.690 42.059 0.204 0.000 0.899 193 L HN 0.152 nan 8.230 nan 0.000 0.433 194 Y N -0.815 119.537 120.300 0.086 0.000 2.470 194 Y HA 0.052 4.602 4.550 -0.001 0.000 0.284 194 Y C 2.157 178.084 175.900 0.044 0.000 1.188 194 Y CA 0.471 58.609 58.100 0.063 0.000 1.269 194 Y CB -0.639 37.865 38.460 0.072 0.000 1.094 194 Y HN 0.109 nan 8.280 nan 0.000 0.518 195 T N -0.341 114.288 114.554 0.125 0.000 2.685 195 T HA -0.291 4.057 4.350 -0.004 0.000 0.268 195 T C 1.590 176.324 174.700 0.057 0.000 1.034 195 T CA 2.271 64.421 62.100 0.083 0.000 1.149 195 T CB -0.247 68.654 68.868 0.055 0.000 0.860 195 T HN 0.543 nan 8.240 nan 0.000 0.449 196 N N -0.160 118.555 118.700 0.025 0.000 2.333 196 N HA -0.019 4.718 4.740 -0.004 0.000 0.178 196 N C 1.975 177.500 175.510 0.025 0.000 1.018 196 N CA 0.393 53.449 53.050 0.010 0.000 0.882 196 N CB 0.116 38.591 38.487 -0.021 0.000 0.984 196 N HN 0.218 nan 8.380 nan 0.000 0.434 197 E N 0.572 120.797 120.200 0.042 0.000 2.051 197 E HA -0.080 4.267 4.350 -0.004 0.000 0.192 197 E C 1.648 178.323 176.600 0.125 0.000 0.991 197 E CA 0.852 57.312 56.400 0.100 0.000 0.799 197 E CB -0.385 29.439 29.700 0.206 0.000 0.748 197 E HN 0.409 nan 8.360 nan 0.000 0.449 198 c N 0.651 119.337 118.600 0.144 0.000 2.618 198 c HA 0.157 4.725 4.570 -0.004 0.000 0.264 198 c C 0.544 174.673 174.090 0.064 0.000 1.334 198 c CA -0.069 56.321 56.329 0.101 0.000 1.731 198 c CB -0.834 41.735 42.510 0.098 0.000 1.852 198 c HN 0.222 nan 8.230 nan 0.000 0.566 199 S N 0.486 116.220 115.700 0.058 0.000 3.727 199 S HA -0.124 4.344 4.470 -0.004 0.000 0.444 199 S C -0.596 174.027 174.600 0.038 0.000 0.867 199 S CA 0.078 58.302 58.200 0.040 0.000 1.324 199 S CB -1.365 61.853 63.200 0.030 0.000 0.890 199 S HN 0.445 nan 8.310 nan 0.000 0.599 200 L N 0.000 121.249 121.223 0.043 0.000 2.949 200 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 200 L CA 0.000 54.864 54.840 0.039 0.000 0.813 200 L CB 0.000 42.088 42.059 0.048 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502