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 1t66_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE WTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QNSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 V N 1.656 121.555 119.914 -0.025 0.000 2.625 2 V HA -0.003 4.117 4.120 0.000 0.000 0.305 2 V C 0.762 176.863 176.094 0.011 0.000 1.055 2 V CA 0.222 62.503 62.300 -0.030 0.000 1.209 2 V CB 0.346 32.151 31.823 -0.030 0.000 0.877 2 V HN 0.274 nan 8.190 nan 0.000 0.489 3 V N 6.921 126.843 119.914 0.014 0.000 2.539 3 V HA 0.482 4.602 4.120 0.000 0.000 0.292 3 V C 0.188 176.304 176.094 0.037 0.000 1.045 3 V CA -0.678 61.641 62.300 0.032 0.000 0.945 3 V CB 1.711 33.552 31.823 0.031 0.000 0.993 3 V HN 0.748 nan 8.190 nan 0.000 0.464 4 M N 3.303 122.932 119.600 0.048 0.000 2.181 4 M HA 0.410 4.890 4.480 0.000 0.000 0.323 4 M C -0.396 175.945 176.300 0.069 0.000 1.004 4 M CA -0.230 55.097 55.300 0.045 0.000 0.941 4 M CB 1.373 33.984 32.600 0.019 0.000 1.579 4 M HN 0.557 nan 8.290 nan 0.000 0.427 5 T N 3.167 117.764 114.554 0.073 0.000 2.770 5 T HA 0.474 4.824 4.350 0.000 0.000 0.283 5 T C -0.289 174.472 174.700 0.101 0.000 0.988 5 T CA -0.466 61.683 62.100 0.081 0.000 0.957 5 T CB 1.620 70.529 68.868 0.068 0.000 0.930 5 T HN 0.608 nan 8.240 nan 0.000 0.443 6 Q N 2.386 122.252 119.800 0.111 0.000 2.306 6 Q HA 0.713 5.053 4.340 0.000 0.000 0.265 6 Q C -0.888 175.183 176.000 0.120 0.000 1.022 6 Q CA -0.677 55.212 55.803 0.143 0.000 0.853 6 Q CB 1.284 30.117 28.738 0.159 0.000 1.327 6 Q HN 0.777 nan 8.270 nan 0.000 0.449 7 T N 0.748 115.380 114.554 0.130 0.000 2.932 7 T HA 0.606 4.956 4.350 0.000 0.000 0.318 7 T C -2.822 171.928 174.700 0.084 0.000 1.265 7 T CA -1.363 60.791 62.100 0.090 0.000 1.036 7 T CB 1.655 70.564 68.868 0.070 0.000 1.209 7 T HN 0.475 nan 8.240 nan 0.000 0.484 8 P HA 0.442 nan 4.420 nan 0.000 0.302 8 P C 0.377 177.705 177.300 0.047 0.000 1.307 8 P CA -0.668 62.458 63.100 0.043 0.000 0.754 8 P CB 1.120 32.836 31.700 0.027 0.000 1.298 9 L N -1.062 120.183 121.223 0.037 0.000 2.127 9 L HA 0.136 4.476 4.340 0.000 0.000 0.203 9 L C 1.560 178.449 176.870 0.030 0.000 1.080 9 L CA 1.741 56.599 54.840 0.032 0.000 0.768 9 L CB -0.572 41.501 42.059 0.024 0.000 0.924 9 L HN 0.365 nan 8.230 nan 0.000 0.444 10 S N -0.762 114.956 115.700 0.030 0.000 2.513 10 S HA 0.650 5.120 4.470 0.000 0.000 0.299 10 S C -1.386 173.236 174.600 0.038 0.000 1.087 10 S CA -0.538 57.685 58.200 0.038 0.000 1.012 10 S CB 1.232 64.451 63.200 0.031 0.000 1.044 10 S HN -0.005 nan 8.310 nan 0.000 0.485 11 L N 6.245 127.496 121.223 0.047 0.000 2.529 11 L HA 0.588 4.928 4.340 0.000 0.000 0.260 11 L C -2.771 174.126 176.870 0.046 0.000 0.997 11 L CA -1.762 53.097 54.840 0.031 0.000 0.885 11 L CB 1.918 43.979 42.059 0.003 0.000 1.185 11 L HN 0.395 nan 8.230 nan 0.000 0.442 12 P HA 0.289 nan 4.420 nan 0.000 0.287 12 P C -1.019 176.309 177.300 0.047 0.000 1.307 12 P CA -0.073 63.075 63.100 0.081 0.000 0.777 12 P CB 1.993 33.758 31.700 0.108 0.000 0.883 13 V N 2.523 122.457 119.914 0.032 0.000 2.962 13 V HA 0.531 4.651 4.120 0.000 0.000 0.313 13 V C -0.418 175.671 176.094 -0.008 0.000 1.099 13 V CA -0.704 61.597 62.300 0.002 0.000 0.971 13 V CB 2.394 34.203 31.823 -0.024 0.000 1.028 13 V HN 0.503 nan 8.190 nan 0.000 0.430 14 S N 3.620 119.309 115.700 -0.019 0.000 2.610 14 S HA 0.614 5.084 4.470 0.000 0.000 0.273 14 S C -0.196 174.382 174.600 -0.037 0.000 1.274 14 S CA -0.518 57.663 58.200 -0.031 0.000 1.023 14 S CB 0.597 63.781 63.200 -0.026 0.000 0.962 14 S HN 0.707 nan 8.310 nan 0.000 0.523 15 L N 3.038 124.236 121.223 -0.041 0.000 2.578 15 L HA 0.195 4.535 4.340 0.000 0.000 0.279 15 L C 1.665 178.513 176.870 -0.037 0.000 1.227 15 L CA 0.992 55.809 54.840 -0.037 0.000 0.900 15 L CB -0.087 41.950 42.059 -0.036 0.000 1.144 15 L HN 1.076 nan 8.230 nan 0.000 0.496 16 G N 1.672 110.448 108.800 -0.041 0.000 2.205 16 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 16 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 16 G C 0.121 174.990 174.900 -0.052 0.000 0.980 16 G CA 0.106 45.180 45.100 -0.044 0.000 0.632 16 G HN 0.630 nan 8.290 nan 0.000 0.533 17 D N 0.245 120.613 120.400 -0.054 0.000 2.377 17 D HA 0.492 5.132 4.640 0.000 0.000 0.245 17 D C 0.733 176.984 176.300 -0.081 0.000 1.196 17 D CA -0.010 53.956 54.000 -0.058 0.000 0.962 17 D CB 0.458 41.230 40.800 -0.048 0.000 1.127 17 D HN 0.433 nan 8.370 nan 0.000 0.471 18 Q N -0.303 119.446 119.800 -0.084 0.000 2.212 18 Q HA 0.619 4.959 4.340 0.000 0.000 0.238 18 Q C -1.590 174.337 176.000 -0.121 0.000 0.955 18 Q CA -0.798 54.937 55.803 -0.113 0.000 0.906 18 Q CB 1.214 29.893 28.738 -0.099 0.000 1.215 18 Q HN 0.471 nan 8.270 nan 0.000 0.478 19 A N 1.538 124.260 122.820 -0.163 0.000 2.488 19 A HA 0.648 4.968 4.320 0.000 0.000 0.298 19 A C -1.449 176.014 177.584 -0.203 0.000 1.044 19 A CA -0.598 51.338 52.037 -0.169 0.000 0.693 19 A CB 2.036 20.920 19.000 -0.194 0.000 1.272 19 A HN 0.647 nan 8.150 nan 0.000 0.402 20 S N 0.642 116.243 115.700 -0.166 0.000 2.568 20 S HA 0.838 5.308 4.470 0.000 0.000 0.293 20 S C -0.771 173.735 174.600 -0.156 0.000 1.089 20 S CA -0.455 57.642 58.200 -0.171 0.000 0.945 20 S CB 1.408 64.541 63.200 -0.112 0.000 1.077 20 S HN 0.598 nan 8.310 nan 0.000 0.485 21 I N 1.471 121.934 120.570 -0.179 0.000 2.534 21 I HA 0.428 4.598 4.170 0.000 0.000 0.288 21 I C -0.409 175.737 176.117 0.048 0.000 1.077 21 I CA -0.395 60.854 61.300 -0.086 0.000 1.051 21 I CB 2.245 40.147 38.000 -0.163 0.000 1.234 21 I HN 0.581 nan 8.210 nan 0.000 0.425 22 S N 4.871 120.671 115.700 0.167 0.000 2.565 22 S HA 0.665 5.135 4.470 0.000 0.000 0.290 22 S C -1.019 173.803 174.600 0.371 0.000 1.150 22 S CA -0.381 57.968 58.200 0.250 0.000 1.058 22 S CB 1.466 64.746 63.200 0.134 0.000 1.032 22 S HN 0.772 nan 8.310 nan 0.000 0.510 23 c N 5.737 124.582 118.600 0.409 0.000 2.551 23 c HA 0.715 5.285 4.570 0.000 0.000 0.332 23 c C -0.872 173.382 174.090 0.272 0.000 1.139 23 c CA -0.551 55.952 56.329 0.291 0.000 1.328 23 c CB 0.352 42.939 42.510 0.129 0.000 1.903 23 c HN 1.066 nan 8.230 nan 0.000 0.459 24 R N 3.226 123.834 120.500 0.180 0.000 2.740 24 R HA 0.753 5.093 4.340 0.000 0.000 0.282 24 R C -0.484 175.898 176.300 0.136 0.000 0.969 24 R CA -0.249 55.946 56.100 0.158 0.000 0.918 24 R CB 2.476 32.829 30.300 0.088 0.000 1.175 24 R HN 0.892 nan 8.270 nan 0.000 0.464 25 S N -0.707 115.084 115.700 0.151 0.000 2.607 25 S HA 0.173 4.644 4.470 0.000 0.000 0.303 25 S C 0.708 175.347 174.600 0.064 0.000 1.086 25 S CA -0.762 57.500 58.200 0.103 0.000 0.995 25 S CB 1.868 65.147 63.200 0.132 0.000 1.084 25 S HN 0.653 nan 8.310 nan 0.000 0.507 26 S N 0.165 115.885 115.700 0.033 0.000 2.603 26 S HA 0.203 4.673 4.470 0.000 0.000 0.220 26 S C 0.338 174.935 174.600 -0.006 0.000 0.967 26 S CA -0.106 58.100 58.200 0.011 0.000 0.920 26 S CB -0.511 62.689 63.200 0.000 0.000 0.773 26 S HN 0.754 nan 8.310 nan 0.000 0.529 27 Q N 0.017 119.819 119.800 0.004 0.000 2.534 27 Q HA 0.428 4.768 4.340 0.000 0.000 0.290 27 Q C -1.365 174.677 176.000 0.070 0.000 0.991 27 Q CA -0.627 55.170 55.803 -0.010 0.000 0.783 27 Q CB 2.151 30.809 28.738 -0.133 0.000 1.470 27 Q HN 0.228 nan 8.270 nan 0.000 0.406 28 S N 0.662 116.415 115.700 0.088 0.000 2.533 28 S HA 0.207 4.677 4.470 0.000 0.000 0.282 28 S C 0.321 175.056 174.600 0.224 0.000 1.304 28 S CA -0.156 58.124 58.200 0.133 0.000 1.063 28 S CB 0.102 63.355 63.200 0.089 0.000 0.881 28 S HN 0.472 nan 8.310 nan 0.000 0.493 29 L N 5.474 126.820 121.223 0.205 0.000 2.851 29 L HA 0.281 4.621 4.340 0.000 0.000 0.237 29 L C -0.613 176.264 176.870 0.013 0.000 1.257 29 L CA -0.309 54.596 54.840 0.109 0.000 1.061 29 L CB 0.219 42.269 42.059 -0.014 0.000 1.372 29 L HN 0.384 nan 8.230 nan 0.000 0.493 30 V N -0.658 119.282 119.914 0.043 0.000 2.348 30 V HA 0.147 4.267 4.120 0.000 0.000 0.270 30 V C 0.120 176.204 176.094 -0.017 0.000 1.037 30 V CA -0.646 61.651 62.300 -0.006 0.000 0.872 30 V CB 0.937 32.768 31.823 0.013 0.000 1.002 30 V HN 0.269 nan 8.190 nan 0.000 0.464 31 H N 3.217 122.208 119.070 -0.131 0.000 2.690 31 H HA 0.128 4.684 4.556 0.000 0.000 0.365 31 H C 1.454 176.758 175.328 -0.040 0.000 1.142 31 H CA 0.523 56.522 56.048 -0.081 0.000 1.417 31 H CB 1.276 31.026 29.762 -0.020 0.000 1.446 31 H HN 0.704 nan 8.280 nan 0.000 0.599 32 S N 2.029 117.548 115.700 -0.302 0.000 2.584 32 S HA -0.165 4.306 4.470 0.000 0.000 0.240 32 S C 0.950 175.579 174.600 0.048 0.000 0.975 32 S CA 0.739 58.864 58.200 -0.124 0.000 0.949 32 S CB -0.445 62.637 63.200 -0.196 0.000 0.761 32 S HN 0.785 nan 8.310 nan 0.000 0.536 33 N N 0.296 119.129 118.700 0.222 0.000 2.204 33 N HA 0.265 5.005 4.740 0.000 0.000 0.219 33 N C 0.981 176.539 175.510 0.079 0.000 1.151 33 N CA 0.301 53.462 53.050 0.185 0.000 0.867 33 N CB -0.193 38.450 38.487 0.260 0.000 1.043 33 N HN 0.335 nan 8.380 nan 0.000 0.516 34 G N -0.144 108.684 108.800 0.048 0.000 2.184 34 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 34 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 34 G C -0.519 174.331 174.900 -0.084 0.000 0.975 34 G CA 0.152 45.244 45.100 -0.013 0.000 0.642 34 G HN 0.553 nan 8.290 nan 0.000 0.536 35 N N 0.198 118.800 118.700 -0.164 0.000 2.498 35 N HA 0.579 5.320 4.740 0.000 0.000 0.287 35 N C -0.447 174.730 175.510 -0.555 0.000 1.097 35 N CA 0.091 52.874 53.050 -0.444 0.000 0.973 35 N CB 1.163 39.165 38.487 -0.808 0.000 1.153 35 N HN 0.044 nan 8.380 nan 0.000 0.472 36 T N 2.371 116.601 114.554 -0.541 0.000 2.821 36 T HA 0.202 4.552 4.350 0.000 0.000 0.307 36 T C -0.891 173.452 174.700 -0.595 0.000 1.034 36 T CA -0.328 61.519 62.100 -0.423 0.000 0.953 36 T CB -0.167 68.605 68.868 -0.161 0.000 0.968 36 T HN 0.306 nan 8.240 nan 0.000 0.462 37 Y N 4.216 124.256 120.300 -0.434 0.000 2.636 37 Y HA 0.376 4.926 4.550 0.000 0.000 0.334 37 Y C 0.202 175.493 175.900 -1.014 0.000 1.286 37 Y CA -1.034 56.642 58.100 -0.706 0.000 1.688 37 Y CB 0.066 38.145 38.460 -0.635 0.000 1.662 37 Y HN 0.316 nan 8.280 nan 0.000 0.465 38 L N 4.918 125.567 121.223 -0.956 0.000 2.376 38 L HA 0.521 4.861 4.340 0.000 0.000 0.275 38 L C -1.302 175.007 176.870 -0.936 0.000 0.987 38 L CA -0.356 53.878 54.840 -1.010 0.000 0.828 38 L CB 0.958 42.350 42.059 -1.111 0.000 1.249 38 L HN 0.470 nan 8.230 nan 0.000 0.409 39 H N 2.819 121.546 119.070 -0.571 0.000 2.834 39 H HA 0.447 5.003 4.556 0.000 0.000 0.369 39 H C -1.522 173.428 175.328 -0.631 0.000 1.174 39 H CA -0.463 55.283 56.048 -0.502 0.000 1.165 39 H CB 1.554 31.005 29.762 -0.518 0.000 1.820 39 H HN 0.591 nan 8.280 nan 0.000 0.558 40 W N 0.578 121.705 121.300 -0.289 0.000 2.761 40 W HA 0.497 5.157 4.660 0.000 0.000 0.340 40 W C -1.055 175.221 176.519 -0.405 0.000 1.072 40 W CA -0.429 56.825 57.345 -0.152 0.000 1.215 40 W CB 1.248 30.748 29.460 0.066 0.000 1.420 40 W HN 0.376 nan 8.180 nan 0.000 0.519 41 Y N 1.351 121.926 120.300 0.457 0.000 2.609 41 Y HA 0.660 5.210 4.550 0.000 0.000 0.342 41 Y C -0.776 175.249 175.900 0.208 0.000 1.058 41 Y CA -1.562 56.698 58.100 0.267 0.000 1.055 41 Y CB 1.563 40.164 38.460 0.236 0.000 1.292 41 Y HN 0.162 nan 8.280 nan 0.000 0.476 42 L N 2.389 123.719 121.223 0.178 0.000 2.372 42 L HA 0.481 4.821 4.340 0.000 0.000 0.274 42 L C -1.180 175.686 176.870 -0.007 0.000 0.988 42 L CA -0.603 54.148 54.840 -0.148 0.000 0.833 42 L CB 1.831 43.708 42.059 -0.302 0.000 1.236 42 L HN 0.845 nan 8.230 nan 0.000 0.410 43 Q N 5.555 125.380 119.800 0.042 0.000 2.430 43 Q HA 0.304 4.644 4.340 0.000 0.000 0.245 43 Q C -0.847 175.166 176.000 0.022 0.000 1.021 43 Q CA -0.571 55.284 55.803 0.086 0.000 0.867 43 Q CB 1.046 29.921 28.738 0.228 0.000 1.210 43 Q HN 0.506 nan 8.270 nan 0.000 0.487 44 K N 3.870 124.271 120.400 0.001 0.000 2.219 44 K HA 0.234 4.554 4.320 0.000 0.000 0.258 44 K C -2.356 174.259 176.600 0.025 0.000 1.008 44 K CA -1.680 54.609 56.287 0.004 0.000 0.928 44 K CB 0.293 32.794 32.500 0.003 0.000 0.983 44 K HN 0.482 nan 8.250 nan 0.000 0.484 45 P HA -0.030 nan 4.420 nan 0.000 0.262 45 P C 0.318 177.635 177.300 0.028 0.000 1.199 45 P CA 0.739 63.862 63.100 0.037 0.000 0.763 45 P CB 0.315 32.037 31.700 0.036 0.000 0.790 46 G N 2.015 110.834 108.800 0.032 0.000 2.159 46 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 46 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 46 G C 0.015 174.923 174.900 0.013 0.000 0.977 46 G CA -0.200 44.913 45.100 0.022 0.000 0.652 46 G HN 0.559 nan 8.290 nan 0.000 0.531 47 Q N -0.281 119.527 119.800 0.014 0.000 2.572 47 Q HA 0.716 5.056 4.340 0.000 0.000 0.284 47 Q C 0.197 176.199 176.000 0.002 0.000 1.091 47 Q CA -0.332 55.475 55.803 0.006 0.000 0.840 47 Q CB 1.644 30.386 28.738 0.007 0.000 1.433 47 Q HN 0.471 nan 8.270 nan 0.000 0.471 48 S N -0.145 115.550 115.700 -0.008 0.000 2.672 48 S HA 0.548 5.018 4.470 0.000 0.000 0.276 48 S C -2.506 172.085 174.600 -0.016 0.000 1.207 48 S CA -1.403 56.780 58.200 -0.028 0.000 1.002 48 S CB 0.367 63.541 63.200 -0.043 0.000 0.998 48 S HN 0.278 nan 8.310 nan 0.000 0.542 49 P HA 0.159 nan 4.420 nan 0.000 0.265 49 P C -0.841 176.493 177.300 0.056 0.000 1.187 49 P CA 0.031 63.129 63.100 -0.002 0.000 0.766 49 P CB 0.266 31.862 31.700 -0.174 0.000 0.820 50 K N 3.252 123.722 120.400 0.117 0.000 2.463 50 K HA 0.358 4.678 4.320 0.000 0.000 0.255 50 K C -0.829 175.826 176.600 0.092 0.000 0.942 50 K CA -1.031 55.301 56.287 0.076 0.000 0.814 50 K CB 0.825 33.338 32.500 0.022 0.000 1.122 50 K HN 0.256 nan 8.250 nan 0.000 0.425 51 L N 5.416 126.623 121.223 -0.027 0.000 2.540 51 L HA 0.027 4.367 4.340 0.000 0.000 0.276 51 L C -0.046 176.656 176.870 -0.281 0.000 1.212 51 L CA 0.730 55.403 54.840 -0.277 0.000 0.893 51 L CB 0.356 41.998 42.059 -0.697 0.000 1.138 51 L HN 0.896 nan 8.230 nan 0.000 0.491 52 L N 4.502 125.621 121.223 -0.175 0.000 2.541 52 L HA 0.320 4.661 4.340 0.000 0.000 0.187 52 L C -0.157 176.734 176.870 0.035 0.000 1.098 52 L CA -0.056 54.735 54.840 -0.082 0.000 0.846 52 L CB 0.290 42.316 42.059 -0.055 0.000 1.151 52 L HN 0.464 nan 8.230 nan 0.000 0.492 53 I N -0.984 119.649 120.570 0.105 0.000 2.466 53 I HA 0.296 4.467 4.170 0.000 0.000 0.289 53 I C -1.011 175.256 176.117 0.250 0.000 1.026 53 I CA -0.354 61.073 61.300 0.212 0.000 1.078 53 I CB 1.867 40.033 38.000 0.277 0.000 1.249 53 I HN -0.152 nan 8.210 nan 0.000 0.429 54 Y N 5.160 125.524 120.300 0.106 0.000 2.457 54 Y HA 0.427 4.977 4.550 0.000 0.000 0.333 54 Y C 0.301 176.324 175.900 0.205 0.000 1.119 54 Y CA -1.315 56.864 58.100 0.132 0.000 1.143 54 Y CB 1.153 39.659 38.460 0.077 0.000 1.230 54 Y HN 0.441 nan 8.280 nan 0.000 0.469 55 K N 3.838 124.209 120.400 -0.050 0.000 4.789 55 K HA -0.224 4.096 4.320 0.000 0.000 0.290 55 K C 0.655 177.231 176.600 -0.040 0.000 0.798 55 K CA 0.863 57.059 56.287 -0.152 0.000 0.860 55 K CB -1.135 31.291 32.500 -0.123 0.000 1.852 55 K HN 0.767 nan 8.250 nan 0.000 0.413 56 V N -1.769 118.111 119.914 -0.057 0.000 0.529 56 V HA -0.491 3.629 4.120 0.000 0.000 0.082 56 V C 1.421 177.623 176.094 0.179 0.000 2.584 56 V CA 2.688 65.038 62.300 0.083 0.000 3.693 56 V CB -1.392 30.495 31.823 0.106 0.000 1.071 56 V HN 0.921 nan 8.190 nan 0.000 1.067 57 S N -2.634 113.150 115.700 0.141 0.000 2.661 57 S HA 0.192 4.662 4.470 0.000 0.000 0.275 57 S C 0.162 174.846 174.600 0.140 0.000 1.075 57 S CA 0.040 58.324 58.200 0.139 0.000 1.251 57 S CB 0.141 63.404 63.200 0.104 0.000 1.167 57 S HN 0.641 nan 8.310 nan 0.000 0.648 58 N N 3.216 122.014 118.700 0.163 0.000 2.405 58 N HA 0.215 4.955 4.740 0.000 0.000 0.260 58 N C -0.198 175.436 175.510 0.207 0.000 1.152 58 N CA -0.031 53.124 53.050 0.174 0.000 0.948 58 N CB 0.759 39.366 38.487 0.201 0.000 1.111 58 N HN 0.358 nan 8.380 nan 0.000 0.485 59 R N 0.930 121.531 120.500 0.167 0.000 2.827 59 R HA 0.130 4.470 4.340 0.000 0.000 0.269 59 R C -0.138 176.297 176.300 0.225 0.000 1.048 59 R CA 0.160 56.366 56.100 0.177 0.000 1.173 59 R CB 0.435 30.816 30.300 0.135 0.000 1.070 59 R HN 0.401 nan 8.270 nan 0.000 0.498 60 F N -0.032 119.923 119.950 0.009 0.000 2.483 60 F HA 0.160 4.687 4.527 0.000 0.000 0.329 60 F C 0.174 175.956 175.800 -0.030 0.000 1.064 60 F CA -0.623 57.359 58.000 -0.029 0.000 0.986 60 F CB 1.331 40.294 39.000 -0.061 0.000 1.218 60 F HN 0.543 nan 8.300 nan 0.000 0.484 61 S N 2.247 117.682 115.700 -0.442 0.000 2.575 61 S HA 0.373 4.843 4.470 0.000 0.000 0.295 61 S C 0.919 175.453 174.600 -0.110 0.000 1.267 61 S CA 0.190 58.209 58.200 -0.302 0.000 1.074 61 S CB 0.120 63.045 63.200 -0.459 0.000 0.829 61 S HN 1.818 nan 8.310 nan 0.000 0.497 62 G N 1.738 110.511 108.800 -0.045 0.000 2.241 62 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 62 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 62 G C 0.098 175.014 174.900 0.027 0.000 0.998 62 G CA -0.119 44.980 45.100 -0.002 0.000 0.621 62 G HN 1.300 nan 8.290 nan 0.000 0.519 63 V N 3.168 123.109 119.914 0.045 0.000 2.508 63 V HA 0.378 4.499 4.120 0.000 0.000 0.281 63 V C -1.080 175.056 176.094 0.069 0.000 1.041 63 V CA -0.995 61.321 62.300 0.026 0.000 1.016 63 V CB 0.956 32.791 31.823 0.020 0.000 0.984 63 V HN 0.189 nan 8.190 nan 0.000 0.478 64 P HA -0.000 nan 4.420 nan 0.000 0.267 64 P C 0.531 177.969 177.300 0.230 0.000 1.201 64 P CA -0.011 63.200 63.100 0.185 0.000 0.775 64 P CB 0.409 32.272 31.700 0.271 0.000 0.854 65 D N 2.771 123.261 120.400 0.150 0.000 2.363 65 D HA -0.116 4.524 4.640 0.000 0.000 0.226 65 D C 1.072 177.432 176.300 0.100 0.000 1.020 65 D CA 0.377 54.449 54.000 0.119 0.000 0.892 65 D CB -0.229 40.611 40.800 0.067 0.000 0.900 65 D HN 0.484 nan 8.370 nan 0.000 0.531 66 R N -0.277 120.283 120.500 0.100 0.000 2.339 66 R HA 0.077 4.417 4.340 0.000 0.000 0.199 66 R C -0.240 175.943 176.300 -0.195 0.000 1.018 66 R CA 0.014 56.080 56.100 -0.058 0.000 1.036 66 R CB -0.517 29.712 30.300 -0.118 0.000 0.899 66 R HN -0.027 nan 8.270 nan 0.000 0.473 67 F N 1.850 121.798 119.950 -0.004 0.000 2.404 67 F HA 0.335 4.862 4.527 0.000 0.000 0.354 67 F C 0.083 175.867 175.800 -0.027 0.000 1.122 67 F CA -0.561 57.427 58.000 -0.021 0.000 1.080 67 F CB 1.842 40.855 39.000 0.020 0.000 1.131 67 F HN 0.021 nan 8.300 nan 0.000 0.471 68 S N 1.283 117.015 115.700 0.053 0.000 2.549 68 S HA 0.933 5.403 4.470 0.000 0.000 0.280 68 S C -0.542 174.042 174.600 -0.028 0.000 1.109 68 S CA -0.991 57.226 58.200 0.028 0.000 0.905 68 S CB 1.861 65.057 63.200 -0.006 0.000 1.081 68 S HN 0.869 nan 8.310 nan 0.000 0.477 69 G N 0.609 109.419 108.800 0.018 0.000 2.524 69 G HA2 0.743 4.703 3.960 0.000 0.000 0.310 69 G HA3 0.743 4.703 3.960 0.000 0.000 0.310 69 G C -0.882 174.075 174.900 0.095 0.000 1.279 69 G CA -0.808 44.304 45.100 0.021 0.000 0.974 69 G HN 1.184 nan 8.290 nan 0.000 0.484 70 S N -0.890 114.892 115.700 0.136 0.000 2.688 70 S HA 0.980 5.450 4.470 0.000 0.000 0.275 70 S C -0.103 174.622 174.600 0.208 0.000 1.175 70 S CA -0.346 57.937 58.200 0.139 0.000 0.818 70 S CB 1.668 64.904 63.200 0.059 0.000 1.157 70 S HN 2.432 nan 8.310 nan 0.000 0.482 71 G N -0.352 108.518 108.800 0.117 0.000 2.347 71 G HA2 0.444 4.404 3.960 0.000 0.000 0.477 71 G HA3 0.444 4.404 3.960 0.000 0.000 0.477 71 G C -0.997 173.828 174.900 -0.125 0.000 1.349 71 G CA -0.017 45.059 45.100 -0.039 0.000 1.000 71 G HN 1.543 nan 8.290 nan 0.000 0.605 72 S N -1.801 113.589 115.700 -0.517 0.000 2.565 72 S HA 0.719 5.189 4.470 0.000 0.000 0.269 72 S C 1.393 175.741 174.600 -0.419 0.000 1.153 72 S CA 1.152 59.184 58.200 -0.281 0.000 0.835 72 S CB 0.967 64.092 63.200 -0.125 0.000 1.122 72 S HN 2.866 nan 8.310 nan 0.000 0.462 73 G N 2.237 111.002 108.800 -0.059 0.000 4.116 73 G HA2 -0.406 3.554 3.960 0.000 0.000 0.257 73 G HA3 -0.406 3.554 3.960 0.000 0.000 0.257 73 G C 0.869 175.826 174.900 0.095 0.000 1.857 73 G CA 2.484 47.599 45.100 0.025 0.000 1.973 73 G HN 2.017 nan 8.290 nan 0.000 0.865 74 T N -3.811 110.639 114.554 -0.173 0.000 3.253 74 T HA 0.425 4.775 4.350 0.000 0.000 0.299 74 T C -0.403 174.128 174.700 -0.282 0.000 0.927 74 T CA 0.652 62.724 62.100 -0.046 0.000 0.926 74 T CB 0.972 69.852 68.868 0.020 0.000 1.183 74 T HN 0.362 nan 8.240 nan 0.000 0.557 75 D N 0.945 120.865 120.400 -0.801 0.000 2.629 75 D HA 0.614 5.254 4.640 0.000 0.000 0.250 75 D C -1.304 174.444 176.300 -0.920 0.000 1.126 75 D CA -0.192 53.486 54.000 -0.535 0.000 0.852 75 D CB 1.805 42.439 40.800 -0.277 0.000 1.335 75 D HN 0.222 nan 8.370 nan 0.000 0.518 76 F N 0.001 120.019 119.950 0.113 0.000 2.599 76 F HA 0.525 5.052 4.527 0.000 0.000 0.311 76 F C 0.347 176.328 175.800 0.301 0.000 1.076 76 F CA -0.614 57.505 58.000 0.198 0.000 0.937 76 F CB 2.430 41.557 39.000 0.211 0.000 1.282 76 F HN -0.090 nan 8.300 nan 0.000 0.460 77 T N 3.550 118.360 114.554 0.426 0.000 2.952 77 T HA 0.463 4.814 4.350 0.000 0.000 0.305 77 T C -1.844 172.791 174.700 -0.109 0.000 1.064 77 T CA -0.565 61.641 62.100 0.177 0.000 1.008 77 T CB 1.878 70.777 68.868 0.052 0.000 1.078 77 T HN 0.486 nan 8.240 nan 0.000 0.459 78 L N 3.265 124.182 121.223 -0.510 0.000 2.333 78 L HA 0.654 4.994 4.340 0.000 0.000 0.280 78 L C -0.894 175.704 176.870 -0.453 0.000 1.004 78 L CA -0.562 53.817 54.840 -0.768 0.000 0.820 78 L CB 1.329 42.383 42.059 -1.675 0.000 1.247 78 L HN 0.654 nan 8.230 nan 0.000 0.416 79 K N 5.601 125.810 120.400 -0.318 0.000 2.318 79 K HA 0.664 4.984 4.320 0.000 0.000 0.249 79 K C -1.172 175.220 176.600 -0.346 0.000 0.942 79 K CA -0.710 55.410 56.287 -0.279 0.000 0.808 79 K CB 2.807 35.196 32.500 -0.185 0.000 1.189 79 K HN 0.523 nan 8.250 nan 0.000 0.428 80 I N 1.840 122.170 120.570 -0.401 0.000 2.439 80 I HA 0.123 4.293 4.170 0.000 0.000 0.283 80 I C 0.606 176.518 176.117 -0.342 0.000 1.023 80 I CA -0.342 60.624 61.300 -0.556 0.000 1.100 80 I CB 1.930 39.525 38.000 -0.675 0.000 1.238 80 I HN 0.619 nan 8.210 nan 0.000 0.445 81 S N 5.287 120.822 115.700 -0.275 0.000 2.446 81 S HA 0.051 4.521 4.470 0.000 0.000 0.200 81 S C 0.776 175.283 174.600 -0.154 0.000 1.248 81 S CA 0.636 58.733 58.200 -0.171 0.000 1.813 81 S CB -0.066 63.060 63.200 -0.124 0.000 0.870 81 S HN 0.562 nan 8.310 nan 0.000 0.371 82 R N 1.857 122.283 120.500 -0.125 0.000 2.242 82 R HA 0.329 4.669 4.340 0.000 0.000 0.334 82 R C -1.133 175.103 176.300 -0.107 0.000 1.071 82 R CA -0.130 55.914 56.100 -0.094 0.000 0.922 82 R CB -0.197 30.067 30.300 -0.060 0.000 1.023 82 R HN 0.134 nan 8.270 nan 0.000 0.458 83 V N 4.950 124.801 119.914 -0.104 0.000 2.446 83 V HA -0.005 4.115 4.120 0.000 0.000 0.276 83 V C 0.824 176.897 176.094 -0.035 0.000 1.030 83 V CA 0.222 62.470 62.300 -0.087 0.000 1.033 83 V CB 0.347 32.122 31.823 -0.080 0.000 0.993 83 V HN 0.640 nan 8.190 nan 0.000 0.477 84 E N 3.808 124.007 120.200 -0.001 0.000 2.232 84 E HA 0.508 4.858 4.350 0.000 0.000 0.265 84 E C 1.112 177.732 176.600 0.033 0.000 1.001 84 E CA -0.260 56.151 56.400 0.018 0.000 0.870 84 E CB 1.651 31.375 29.700 0.040 0.000 1.175 84 E HN 0.526 nan 8.360 nan 0.000 0.407 85 A N 1.781 124.612 122.820 0.018 0.000 1.917 85 A HA -0.249 4.071 4.320 0.000 0.000 0.219 85 A C 1.631 179.238 177.584 0.039 0.000 1.182 85 A CA 1.780 53.825 52.037 0.013 0.000 0.633 85 A CB -0.594 18.400 19.000 -0.009 0.000 0.819 85 A HN 0.591 nan 8.150 nan 0.000 0.448 86 E N 0.743 120.974 120.200 0.051 0.000 2.510 86 E HA -0.105 4.245 4.350 0.000 0.000 0.202 86 E C 0.629 177.297 176.600 0.112 0.000 1.072 86 E CA 1.022 57.462 56.400 0.066 0.000 0.883 86 E CB -0.211 29.529 29.700 0.066 0.000 0.818 86 E HN 0.567 nan 8.360 nan 0.000 0.548 87 D N -0.016 120.474 120.400 0.149 0.000 2.350 87 D HA 0.040 4.680 4.640 0.000 0.000 0.213 87 D C 0.346 176.802 176.300 0.260 0.000 1.031 87 D CA -0.024 54.131 54.000 0.259 0.000 0.861 87 D CB -0.077 40.884 40.800 0.268 0.000 0.926 87 D HN 0.228 nan 8.370 nan 0.000 0.520 88 L N -0.731 120.585 121.223 0.155 0.000 2.456 88 L HA 0.553 4.893 4.340 0.000 0.000 0.272 88 L C 0.719 177.658 176.870 0.114 0.000 1.189 88 L CA 0.287 55.215 54.840 0.147 0.000 0.846 88 L CB 0.635 42.741 42.059 0.079 0.000 1.111 88 L HN 0.039 nan 8.230 nan 0.000 0.475 89 G N 1.408 110.286 108.800 0.131 0.000 2.356 89 G HA2 0.349 4.310 3.960 0.000 0.000 0.266 89 G HA3 0.349 4.310 3.960 0.000 0.000 0.266 89 G C -1.655 173.278 174.900 0.055 0.000 1.312 89 G CA -0.357 44.773 45.100 0.050 0.000 0.922 89 G HN 0.722 nan 8.290 nan 0.000 0.480 90 V N 0.764 120.655 119.914 -0.037 0.000 2.448 90 V HA 0.617 4.737 4.120 0.000 0.000 0.295 90 V C -1.036 174.947 176.094 -0.186 0.000 1.025 90 V CA -0.677 61.568 62.300 -0.092 0.000 0.859 90 V CB 1.119 32.831 31.823 -0.185 0.000 0.988 90 V HN 0.576 nan 8.190 nan 0.000 0.431 91 Y N 4.298 124.563 120.300 -0.058 0.000 2.323 91 Y HA 0.729 5.279 4.550 0.000 0.000 0.331 91 Y C -0.197 175.747 175.900 0.072 0.000 1.092 91 Y CA -0.508 57.692 58.100 0.168 0.000 1.150 91 Y CB 1.332 39.947 38.460 0.258 0.000 1.200 91 Y HN 0.508 nan 8.280 nan 0.000 0.472 92 F N 0.892 121.165 119.950 0.539 0.000 2.640 92 F HA 0.724 5.252 4.527 0.000 0.000 0.324 92 F C -0.257 175.760 175.800 0.361 0.000 1.077 92 F CA -1.122 57.127 58.000 0.415 0.000 0.965 92 F CB 1.468 40.672 39.000 0.340 0.000 1.351 92 F HN 0.577 nan 8.300 nan 0.000 0.487 93 c N -0.380 118.350 118.600 0.216 0.000 3.044 93 c HA 0.981 5.551 4.570 0.000 0.000 0.315 93 c C -0.646 173.355 174.090 -0.148 0.000 1.320 93 c CA -0.936 55.150 56.329 -0.405 0.000 1.582 93 c CB 1.104 42.870 42.510 -1.240 0.000 2.039 93 c HN 1.039 nan 8.230 nan 0.000 0.466 94 S N 0.238 115.714 115.700 -0.372 0.000 2.565 94 S HA 0.740 5.210 4.470 0.000 0.000 0.269 94 S C -1.596 172.639 174.600 -0.608 0.000 1.153 94 S CA -0.570 57.310 58.200 -0.533 0.000 0.835 94 S CB 1.487 64.106 63.200 -0.968 0.000 1.122 94 S HN 1.423 nan 8.310 nan 0.000 0.462 95 Q N 0.020 119.483 119.800 -0.562 0.000 2.337 95 Q HA 0.832 5.172 4.340 0.000 0.000 0.266 95 Q C -0.578 174.993 176.000 -0.715 0.000 1.023 95 Q CA -0.661 54.808 55.803 -0.557 0.000 0.829 95 Q CB 1.888 30.442 28.738 -0.308 0.000 1.306 95 Q HN 0.600 nan 8.270 nan 0.000 0.449 96 S N 0.933 116.105 115.700 -0.879 0.000 2.819 96 S HA 0.096 4.566 4.470 0.000 0.000 0.249 96 S C 0.626 174.749 174.600 -0.795 0.000 1.030 96 S CA -0.070 57.234 58.200 -1.493 0.000 1.052 96 S CB 0.383 62.347 63.200 -2.059 0.000 1.017 96 S HN 0.709 nan 8.310 nan 0.000 0.576 97 T N 2.155 116.478 114.554 -0.387 0.000 2.904 97 T HA 0.041 4.391 4.350 0.000 0.000 0.267 97 T C 0.379 174.880 174.700 -0.332 0.000 1.059 97 T CA 1.063 63.063 62.100 -0.166 0.000 1.137 97 T CB -0.090 68.590 68.868 -0.313 0.000 0.879 97 T HN 0.518 nan 8.240 nan 0.000 0.467 98 H N -0.590 118.491 119.070 0.018 0.000 2.731 98 H HA 0.620 5.176 4.556 0.000 0.000 0.368 98 H C -0.935 174.512 175.328 0.198 0.000 1.168 98 H CA -0.707 55.398 56.048 0.096 0.000 1.181 98 H CB 1.739 31.530 29.762 0.049 0.000 1.743 98 H HN -0.096 nan 8.280 nan 0.000 0.547 99 V N 2.972 123.091 119.914 0.342 0.000 2.448 99 V HA 0.233 4.353 4.120 0.000 0.000 0.295 99 V C -1.864 174.350 176.094 0.200 0.000 1.025 99 V CA -1.459 61.029 62.300 0.312 0.000 0.859 99 V CB 1.365 33.317 31.823 0.214 0.000 0.988 99 V HN 0.648 nan 8.190 nan 0.000 0.431 100 P HA 0.219 nan 4.420 nan 0.000 0.272 100 P C -0.911 176.600 177.300 0.352 0.000 1.223 100 P CA -0.504 62.724 63.100 0.214 0.000 0.784 100 P CB 0.384 32.164 31.700 0.133 0.000 0.923 101 W N 1.205 122.525 121.300 0.034 0.000 2.170 101 W HA 0.397 5.057 4.660 0.000 0.000 0.336 101 W C 0.510 177.051 176.519 0.036 0.000 1.283 101 W CA -0.118 57.225 57.345 -0.002 0.000 1.224 101 W CB -0.191 29.257 29.460 -0.020 0.000 1.132 101 W HN 0.337 nan 8.180 nan 0.000 0.571 102 T N 0.026 114.650 114.554 0.116 0.000 2.909 102 T HA 0.744 5.094 4.350 0.000 0.000 0.299 102 T C -1.094 173.620 174.700 0.023 0.000 1.073 102 T CA -0.847 61.347 62.100 0.155 0.000 0.999 102 T CB 1.480 70.412 68.868 0.105 0.000 1.098 102 T HN 0.019 nan 8.240 nan 0.000 0.477 103 F N 0.559 120.520 119.950 0.017 0.000 2.507 103 F HA 0.742 5.269 4.527 0.000 0.000 0.327 103 F C 1.291 177.129 175.800 0.062 0.000 1.068 103 F CA -0.514 57.493 58.000 0.012 0.000 0.965 103 F CB 1.471 40.442 39.000 -0.047 0.000 1.192 103 F HN 1.028 nan 8.300 nan 0.000 0.476 104 G N 0.058 109.025 108.800 0.277 0.000 2.631 104 G HA2 0.371 4.331 3.960 0.000 0.000 0.271 104 G HA3 0.371 4.331 3.960 0.000 0.000 0.271 104 G C 0.920 176.018 174.900 0.330 0.000 1.302 104 G CA -0.146 45.089 45.100 0.226 0.000 1.002 104 G HN 0.918 nan 8.290 nan 0.000 0.519 105 G N -1.864 107.080 108.800 0.241 0.000 2.986 105 G HA2 0.519 4.479 3.960 0.000 0.000 0.213 105 G HA3 0.519 4.479 3.960 0.000 0.000 0.213 105 G C 0.836 175.836 174.900 0.167 0.000 1.156 105 G CA 0.858 46.092 45.100 0.224 0.000 0.763 105 G HN 1.950 nan 8.290 nan 0.000 0.547 106 G N -1.310 107.513 108.800 0.039 0.000 2.712 106 G HA2 0.188 4.148 3.960 0.000 0.000 0.686 106 G HA3 0.188 4.148 3.960 0.000 0.000 0.686 106 G C -0.652 174.144 174.900 -0.173 0.000 1.181 106 G CA -0.392 44.443 45.100 -0.442 0.000 0.762 106 G HN 0.605 nan 8.290 nan 0.000 0.641 107 T N 1.761 116.234 114.554 -0.136 0.000 2.881 107 T HA 0.515 4.865 4.350 0.000 0.000 0.291 107 T C 0.079 174.814 174.700 0.058 0.000 0.990 107 T CA -0.650 61.465 62.100 0.024 0.000 0.976 107 T CB 1.721 70.658 68.868 0.115 0.000 0.970 107 T HN 0.705 nan 8.240 nan 0.000 0.438 108 K N 3.627 124.058 120.400 0.051 0.000 2.267 108 K HA 0.420 4.740 4.320 0.000 0.000 0.282 108 K C -0.486 176.190 176.600 0.127 0.000 1.078 108 K CA -0.763 55.576 56.287 0.087 0.000 0.903 108 K CB 0.369 32.907 32.500 0.063 0.000 1.111 108 K HN 0.378 nan 8.250 nan 0.000 0.475 109 L N 4.073 125.416 121.223 0.200 0.000 2.319 109 L HA 0.257 4.597 4.340 0.000 0.000 0.280 109 L C -0.566 176.396 176.870 0.154 0.000 1.099 109 L CA 0.487 55.431 54.840 0.174 0.000 0.828 109 L CB 0.990 43.210 42.059 0.268 0.000 1.150 109 L HN 0.710 nan 8.230 nan 0.000 0.442 110 E N 4.751 125.028 120.200 0.129 0.000 2.222 110 E HA 0.445 4.796 4.350 0.000 0.000 0.267 110 E C -1.278 175.393 176.600 0.119 0.000 0.884 110 E CA -0.723 55.770 56.400 0.155 0.000 0.764 110 E CB 1.340 31.159 29.700 0.198 0.000 1.169 110 E HN 0.677 nan 8.360 nan 0.000 0.413 111 I N 4.374 125.000 120.570 0.094 0.000 2.297 111 I HA 0.211 4.381 4.170 0.000 0.000 0.291 111 I C 0.363 176.463 176.117 -0.028 0.000 1.033 111 I CA -0.477 60.835 61.300 0.020 0.000 1.253 111 I CB 0.971 38.956 38.000 -0.026 0.000 1.396 111 I HN 0.337 nan 8.210 nan 0.000 0.476 112 K N 7.759 128.145 120.400 -0.023 0.000 2.350 112 K HA 0.374 4.694 4.320 0.000 0.000 0.279 112 K C -0.157 176.276 176.600 -0.278 0.000 1.027 112 K CA -0.176 56.062 56.287 -0.081 0.000 0.969 112 K CB 0.781 33.302 32.500 0.036 0.000 0.954 112 K HN 0.718 nan 8.250 nan 0.000 0.474 113 R N 1.251 121.388 120.500 -0.605 0.000 2.929 113 R HA 0.574 4.914 4.340 0.000 0.000 0.259 113 R C -1.466 174.652 176.300 -0.303 0.000 1.141 113 R CA -1.045 54.792 56.100 -0.437 0.000 0.991 113 R CB 0.549 30.577 30.300 -0.453 0.000 1.287 113 R HN 0.406 nan 8.270 nan 0.000 0.450 114 A N 1.335 124.072 122.820 -0.138 0.000 2.409 114 A HA 0.250 4.570 4.320 0.000 0.000 0.267 114 A C -0.746 176.905 177.584 0.112 0.000 1.127 114 A CA -0.309 51.731 52.037 0.004 0.000 0.795 114 A CB -0.269 18.738 19.000 0.012 0.000 1.061 114 A HN 0.616 nan 8.150 nan 0.000 0.502 115 D N 0.977 121.514 120.400 0.228 0.000 2.601 115 D HA 0.331 4.971 4.640 0.000 0.000 0.229 115 D C 0.254 176.725 176.300 0.285 0.000 1.140 115 D CA 1.960 56.165 54.000 0.342 0.000 0.862 115 D CB 0.461 41.390 40.800 0.215 0.000 1.192 115 D HN 0.794 nan 8.370 nan 0.000 0.480 116 A N 1.112 124.167 122.820 0.391 0.000 2.427 116 A HA 0.694 5.014 4.320 0.000 0.000 0.298 116 A C -0.475 177.337 177.584 0.380 0.000 1.036 116 A CA -0.589 51.635 52.037 0.311 0.000 0.701 116 A CB 1.463 20.612 19.000 0.250 0.000 1.250 116 A HN 0.575 nan 8.150 nan 0.000 0.412 117 A N 3.730 126.715 122.820 0.275 0.000 2.371 117 A HA 0.755 5.075 4.320 0.000 0.000 0.257 117 A C -2.231 175.453 177.584 0.167 0.000 1.089 117 A CA -1.310 50.861 52.037 0.224 0.000 0.794 117 A CB -0.222 18.879 19.000 0.169 0.000 1.029 117 A HN 0.610 nan 8.150 nan 0.000 0.488 118 P HA 0.219 nan 4.420 nan 0.000 0.278 118 P C -0.563 176.808 177.300 0.119 0.000 1.238 118 P CA -0.008 63.199 63.100 0.179 0.000 0.794 118 P CB 0.815 32.557 31.700 0.071 0.000 0.955 119 T N 1.804 116.442 114.554 0.139 0.000 2.744 119 T HA 0.294 4.644 4.350 0.000 0.000 0.291 119 T C 0.095 174.864 174.700 0.116 0.000 0.957 119 T CA -0.275 61.886 62.100 0.102 0.000 1.002 119 T CB 0.354 69.279 68.868 0.096 0.000 0.919 119 T HN 0.094 nan 8.240 nan 0.000 0.468 120 V N 3.849 123.810 119.914 0.079 0.000 2.398 120 V HA 0.513 4.633 4.120 0.000 0.000 0.286 120 V C 0.058 176.190 176.094 0.064 0.000 1.026 120 V CA -0.638 61.706 62.300 0.074 0.000 0.868 120 V CB 1.674 33.500 31.823 0.006 0.000 0.982 120 V HN 0.934 nan 8.190 nan 0.000 0.443 121 S N 5.223 120.995 115.700 0.119 0.000 2.500 121 S HA 0.716 5.186 4.470 0.000 0.000 0.301 121 S C -0.593 173.974 174.600 -0.055 0.000 1.092 121 S CA -0.442 57.764 58.200 0.011 0.000 1.030 121 S CB 1.979 65.268 63.200 0.148 0.000 1.031 121 S HN 0.682 nan 8.310 nan 0.000 0.483 122 I N 2.705 123.128 120.570 -0.246 0.000 2.433 122 I HA 0.609 4.779 4.170 0.000 0.000 0.292 122 I C -1.905 173.992 176.117 -0.366 0.000 1.001 122 I CA -0.977 60.271 61.300 -0.087 0.000 1.119 122 I CB 0.757 38.825 38.000 0.113 0.000 1.289 122 I HN 0.512 nan 8.210 nan 0.000 0.438 123 F N 8.444 128.398 119.950 0.006 0.000 2.477 123 F HA 0.582 5.109 4.527 0.000 0.000 0.335 123 F C -2.132 173.546 175.800 -0.204 0.000 1.130 123 F CA -2.171 55.757 58.000 -0.119 0.000 0.948 123 F CB 1.239 40.155 39.000 -0.141 0.000 1.154 123 F HN 0.274 nan 8.300 nan 0.000 0.439 124 P HA 0.270 nan 4.420 nan 0.000 0.277 124 P C -2.731 174.414 177.300 -0.260 0.000 1.271 124 P CA -1.802 60.995 63.100 -0.505 0.000 0.795 124 P CB 0.104 31.195 31.700 -1.016 0.000 1.101 125 P HA 0.038 nan 4.420 nan 0.000 0.268 125 P C 0.164 177.346 177.300 -0.197 0.000 1.204 125 P CA 0.283 63.193 63.100 -0.316 0.000 0.768 125 P CB 0.011 31.389 31.700 -0.537 0.000 0.842 126 S N 1.209 116.825 115.700 -0.141 0.000 2.576 126 S HA 0.066 4.536 4.470 0.000 0.000 0.276 126 S C 1.435 175.986 174.600 -0.083 0.000 1.339 126 S CA 0.087 58.233 58.200 -0.090 0.000 1.039 126 S CB 0.367 63.523 63.200 -0.072 0.000 0.902 126 S HN 0.475 nan 8.310 nan 0.000 0.516 127 S N 1.315 116.984 115.700 -0.053 0.000 2.402 127 S HA -0.231 4.239 4.470 0.000 0.000 0.233 127 S C 1.501 176.079 174.600 -0.037 0.000 1.030 127 S CA 1.299 59.478 58.200 -0.035 0.000 1.003 127 S CB -0.730 62.459 63.200 -0.018 0.000 0.813 127 S HN 0.864 nan 8.310 nan 0.000 0.477 128 E N 1.070 121.245 120.200 -0.041 0.000 2.051 128 E HA -0.200 4.150 4.350 0.000 0.000 0.192 128 E C 2.398 178.969 176.600 -0.049 0.000 0.991 128 E CA 1.205 57.582 56.400 -0.038 0.000 0.799 128 E CB -0.185 29.492 29.700 -0.038 0.000 0.748 128 E HN 0.734 nan 8.360 nan 0.000 0.449 129 Q N 0.261 120.020 119.800 -0.069 0.000 2.079 129 Q HA -0.164 4.177 4.340 0.000 0.000 0.200 129 Q C 2.293 178.245 176.000 -0.079 0.000 0.974 129 Q CA 0.981 56.734 55.803 -0.082 0.000 0.840 129 Q CB -0.005 28.664 28.738 -0.116 0.000 0.898 129 Q HN 0.316 nan 8.270 nan 0.000 0.430 130 L N -0.015 121.158 121.223 -0.083 0.000 2.042 130 L HA -0.220 4.121 4.340 0.000 0.000 0.210 130 L C 2.489 179.340 176.870 -0.031 0.000 1.076 130 L CA 1.554 56.358 54.840 -0.061 0.000 0.749 130 L CB -0.684 41.353 42.059 -0.037 0.000 0.893 130 L HN 0.258 nan 8.230 nan 0.000 0.432 131 T N -0.773 113.765 114.554 -0.027 0.000 2.778 131 T HA -0.176 4.174 4.350 0.000 0.000 0.269 131 T C 1.931 176.620 174.700 -0.019 0.000 1.050 131 T CA 1.704 63.793 62.100 -0.018 0.000 1.137 131 T CB -0.183 68.674 68.868 -0.018 0.000 0.860 131 T HN 0.577 nan 8.240 nan 0.000 0.468 132 S N -0.303 115.380 115.700 -0.028 0.000 2.558 132 S HA 0.367 4.837 4.470 0.000 0.000 0.217 132 S C 1.726 176.312 174.600 -0.023 0.000 0.975 132 S CA 0.644 58.828 58.200 -0.025 0.000 0.912 132 S CB 0.132 63.313 63.200 -0.031 0.000 0.776 132 S HN 0.686 nan 8.310 nan 0.000 0.526 133 G N -0.086 108.700 108.800 -0.024 0.000 2.159 133 G HA2 -0.034 3.926 3.960 0.000 0.000 0.227 133 G HA3 -0.034 3.926 3.960 0.000 0.000 0.227 133 G C 0.297 175.180 174.900 -0.027 0.000 0.986 133 G CA -0.270 44.820 45.100 -0.016 0.000 0.651 133 G HN 1.082 nan 8.290 nan 0.000 0.523 134 G N -0.949 107.819 108.800 -0.052 0.000 2.509 134 G HA2 0.875 4.835 3.960 0.000 0.000 0.328 134 G HA3 0.875 4.835 3.960 0.000 0.000 0.328 134 G C -0.265 174.556 174.900 -0.131 0.000 1.194 134 G CA -0.155 44.900 45.100 -0.075 0.000 0.967 134 G HN 1.702 nan 8.290 nan 0.000 0.488 135 A N 0.452 123.166 122.820 -0.177 0.000 2.667 135 A HA 0.642 4.962 4.320 0.000 0.000 0.291 135 A C -0.317 177.067 177.584 -0.333 0.000 1.123 135 A CA -0.408 51.423 52.037 -0.342 0.000 0.832 135 A CB 0.784 19.509 19.000 -0.459 0.000 1.396 135 A HN 0.666 nan 8.150 nan 0.000 0.401 136 S N 0.759 116.281 115.700 -0.297 0.000 2.462 136 S HA 0.616 5.086 4.470 0.000 0.000 0.294 136 S C -0.018 174.417 174.600 -0.275 0.000 1.144 136 S CA -0.439 57.608 58.200 -0.256 0.000 1.088 136 S CB 1.404 64.492 63.200 -0.187 0.000 1.009 136 S HN 0.659 nan 8.310 nan 0.000 0.484 137 V N 3.990 123.734 119.914 -0.284 0.000 2.417 137 V HA 0.534 4.655 4.120 0.000 0.000 0.291 137 V C -0.333 175.724 176.094 -0.062 0.000 1.024 137 V CA -0.665 61.539 62.300 -0.159 0.000 0.861 137 V CB 1.540 33.251 31.823 -0.187 0.000 0.985 137 V HN 0.641 nan 8.190 nan 0.000 0.436 138 V N 3.499 123.480 119.914 0.111 0.000 2.555 138 V HA 0.494 4.614 4.120 0.000 0.000 0.302 138 V C -0.390 175.828 176.094 0.206 0.000 1.038 138 V CA -0.489 61.855 62.300 0.075 0.000 0.887 138 V CB 1.934 33.597 31.823 -0.266 0.000 0.991 138 V HN 1.006 nan 8.190 nan 0.000 0.434 139 c N 5.952 124.648 118.600 0.161 0.000 2.364 139 c HA 0.753 5.323 4.570 0.000 0.000 0.324 139 c C -0.954 173.165 174.090 0.049 0.000 1.234 139 c CA -0.610 55.770 56.329 0.086 0.000 1.417 139 c CB -0.003 42.478 42.510 -0.048 0.000 2.101 139 c HN 0.674 nan 8.230 nan 0.000 0.466 140 F N 5.903 125.978 119.950 0.208 0.000 2.427 140 F HA 0.655 5.182 4.527 0.000 0.000 0.346 140 F C -0.091 175.779 175.800 0.117 0.000 1.120 140 F CA -1.011 57.083 58.000 0.156 0.000 1.033 140 F CB 1.368 40.488 39.000 0.200 0.000 1.126 140 F HN 0.273 nan 8.300 nan 0.000 0.462 141 L N 5.055 126.473 121.223 0.324 0.000 2.337 141 L HA 0.410 4.750 4.340 0.000 0.000 0.269 141 L C -0.489 176.616 176.870 0.392 0.000 1.018 141 L CA -0.283 54.723 54.840 0.277 0.000 0.876 141 L CB 0.316 42.481 42.059 0.176 0.000 1.236 141 L HN 0.418 nan 8.230 nan 0.000 0.436 142 N N 2.148 121.014 118.700 0.276 0.000 2.417 142 N HA 0.341 5.081 4.740 0.000 0.000 0.300 142 N C -0.321 175.266 175.510 0.129 0.000 1.102 142 N CA -0.793 52.350 53.050 0.155 0.000 0.886 142 N CB 1.281 39.804 38.487 0.060 0.000 1.203 142 N HN 0.388 nan 8.380 nan 0.000 0.496 143 N N -0.110 118.570 118.700 -0.033 0.000 2.641 143 N HA -0.211 4.529 4.740 0.000 0.000 0.267 143 N C -1.370 174.170 175.510 0.050 0.000 1.087 143 N CA 0.676 53.695 53.050 -0.051 0.000 0.731 143 N CB -1.491 36.999 38.487 0.004 0.000 0.886 143 N HN 0.470 nan 8.380 nan 0.000 0.547 144 F N -1.721 118.305 119.950 0.126 0.000 2.611 144 F HA 0.861 5.389 4.527 0.000 0.000 0.324 144 F C -0.537 175.453 175.800 0.317 0.000 1.061 144 F CA -1.604 56.470 58.000 0.122 0.000 0.954 144 F CB 1.373 40.290 39.000 -0.138 0.000 1.301 144 F HN 0.033 nan 8.300 nan 0.000 0.482 145 Y N 1.928 122.554 120.300 0.545 0.000 2.482 145 Y HA 0.556 5.106 4.550 0.000 0.000 0.334 145 Y C -3.007 173.233 175.900 0.566 0.000 1.091 145 Y CA -2.246 56.165 58.100 0.518 0.000 1.027 145 Y CB 2.601 41.237 38.460 0.293 0.000 1.306 145 Y HN 0.544 nan 8.280 nan 0.000 0.446 146 P HA 0.077 nan 4.420 nan 0.000 0.275 146 P C -0.036 177.226 177.300 -0.064 0.000 1.266 146 P CA -0.198 62.423 63.100 -0.799 0.000 0.793 146 P CB 1.250 32.591 31.700 -0.598 0.000 1.074 147 K N -0.271 119.930 120.400 -0.333 0.000 2.360 147 K HA -0.094 4.226 4.320 0.000 0.000 0.201 147 K C -0.162 176.412 176.600 -0.042 0.000 1.046 147 K CA 0.965 57.024 56.287 -0.381 0.000 0.940 147 K CB -0.247 31.670 32.500 -0.972 0.000 0.748 147 K HN 0.420 nan 8.250 nan 0.000 0.465 148 D N 1.315 121.686 120.400 -0.049 0.000 2.338 148 D HA 0.117 4.758 4.640 0.000 0.000 0.255 148 D C -0.211 176.137 176.300 0.079 0.000 1.237 148 D CA 0.337 54.326 54.000 -0.019 0.000 0.883 148 D CB 0.867 41.630 40.800 -0.060 0.000 1.087 148 D HN 0.203 nan 8.370 nan 0.000 0.485 149 I N 1.822 122.422 120.570 0.050 0.000 3.006 149 I HA 0.306 4.476 4.170 0.000 0.000 0.306 149 I C -1.577 174.562 176.117 0.037 0.000 1.250 149 I CA -0.821 60.467 61.300 -0.020 0.000 0.996 149 I CB 2.634 40.403 38.000 -0.386 0.000 1.261 149 I HN 0.061 nan 8.210 nan 0.000 0.442 150 N N 3.832 122.531 118.700 -0.002 0.000 2.258 150 N HA 0.718 5.458 4.740 0.000 0.000 0.299 150 N C -1.947 173.550 175.510 -0.021 0.000 1.047 150 N CA -0.351 52.714 53.050 0.026 0.000 0.814 150 N CB 2.293 40.790 38.487 0.017 0.000 1.413 150 N HN 0.281 nan 8.380 nan 0.000 0.478 151 V N 2.872 122.784 119.914 -0.003 0.000 2.588 151 V HA 0.555 4.675 4.120 0.000 0.000 0.304 151 V C -0.682 175.377 176.094 -0.058 0.000 1.042 151 V CA -0.855 61.398 62.300 -0.079 0.000 0.877 151 V CB 1.564 33.323 31.823 -0.108 0.000 0.996 151 V HN 0.743 nan 8.190 nan 0.000 0.425 152 K N 2.533 122.862 120.400 -0.119 0.000 2.422 152 K HA 0.574 4.894 4.320 0.000 0.000 0.251 152 K C -1.953 174.590 176.600 -0.096 0.000 0.933 152 K CA -0.750 55.517 56.287 -0.034 0.000 0.798 152 K CB 2.265 34.764 32.500 -0.002 0.000 1.238 152 K HN 0.509 nan 8.250 nan 0.000 0.428 153 W N 2.336 123.635 121.300 -0.002 0.000 2.390 153 W HA 0.390 5.051 4.660 0.000 0.000 0.312 153 W C -0.135 176.367 176.519 -0.028 0.000 1.123 153 W CA -0.458 56.886 57.345 -0.000 0.000 1.202 153 W CB 1.657 31.131 29.460 0.023 0.000 1.251 153 W HN 0.314 nan 8.180 nan 0.000 0.511 154 K N 4.272 124.785 120.400 0.189 0.000 2.323 154 K HA 0.544 4.864 4.320 0.000 0.000 0.259 154 K C -0.829 175.763 176.600 -0.013 0.000 0.947 154 K CA -0.781 55.535 56.287 0.049 0.000 0.819 154 K CB 1.776 34.266 32.500 -0.017 0.000 1.109 154 K HN 0.355 nan 8.250 nan 0.000 0.429 155 I N 3.159 123.650 120.570 -0.132 0.000 2.355 155 I HA 0.084 4.255 4.170 0.000 0.000 0.288 155 I C -0.471 175.437 176.117 -0.349 0.000 0.999 155 I CA -0.322 60.762 61.300 -0.360 0.000 1.163 155 I CB 1.314 39.043 38.000 -0.451 0.000 1.316 155 I HN 0.681 nan 8.210 nan 0.000 0.454 156 D N 5.405 125.588 120.400 -0.361 0.000 2.800 156 D HA -0.186 4.454 4.640 0.000 0.000 0.232 156 D C 1.065 177.276 176.300 -0.148 0.000 1.137 156 D CA 1.653 55.515 54.000 -0.230 0.000 0.718 156 D CB -0.901 39.794 40.800 -0.174 0.000 1.084 156 D HN 1.119 nan 8.370 nan 0.000 0.432 157 G N -1.180 107.538 108.800 -0.137 0.000 2.317 157 G HA2 -0.261 3.699 3.960 0.000 0.000 0.227 157 G HA3 -0.261 3.699 3.960 0.000 0.000 0.227 157 G C 0.287 175.143 174.900 -0.074 0.000 1.042 157 G CA 0.848 45.894 45.100 -0.090 0.000 0.623 157 G HN 1.377 nan 8.290 nan 0.000 0.509 158 S N 0.661 116.311 115.700 -0.084 0.000 2.475 158 S HA 0.616 5.086 4.470 0.000 0.000 0.298 158 S C 0.023 174.590 174.600 -0.055 0.000 1.119 158 S CA 0.500 58.663 58.200 -0.061 0.000 1.085 158 S CB 2.040 65.207 63.200 -0.056 0.000 1.028 158 S HN 1.092 nan 8.310 nan 0.000 0.489 159 E N 2.426 122.611 120.200 -0.025 0.000 2.413 159 E HA 0.161 4.511 4.350 0.000 0.000 0.263 159 E C 0.133 176.736 176.600 0.006 0.000 1.015 159 E CA -0.607 55.796 56.400 0.006 0.000 0.916 159 E CB 0.555 30.266 29.700 0.017 0.000 0.947 159 E HN 0.687 nan 8.360 nan 0.000 0.440 160 R N 2.125 122.647 120.500 0.038 0.000 2.546 160 R HA 0.104 4.444 4.340 0.000 0.000 0.266 160 R C 0.428 176.752 176.300 0.040 0.000 1.086 160 R CA -0.036 56.080 56.100 0.027 0.000 1.160 160 R CB 0.914 31.242 30.300 0.045 0.000 1.138 160 R HN 0.665 nan 8.270 nan 0.000 0.567 161 Q N 0.435 120.249 119.800 0.024 0.000 3.035 161 Q HA 0.179 4.519 4.340 0.000 0.000 0.252 161 Q C -0.044 175.974 176.000 0.031 0.000 1.158 161 Q CA -0.223 55.597 55.803 0.028 0.000 0.345 161 Q CB -0.677 28.072 28.738 0.018 0.000 5.642 161 Q HN 0.613 nan 8.270 nan 0.000 0.331 162 N N -0.216 118.497 118.700 0.020 0.000 2.288 162 N HA 0.111 4.851 4.740 0.000 0.000 0.237 162 N C 0.502 176.011 175.510 -0.001 0.000 1.311 162 N CA 1.652 54.712 53.050 0.017 0.000 0.909 162 N CB 0.218 38.713 38.487 0.014 0.000 1.167 162 N HN 0.635 nan 8.380 nan 0.000 0.476 163 G N -1.127 107.668 108.800 -0.008 0.000 2.132 163 G HA2 -0.171 3.790 3.960 0.000 0.000 0.234 163 G HA3 -0.171 3.790 3.960 0.000 0.000 0.234 163 G C -0.689 174.165 174.900 -0.075 0.000 0.989 163 G CA 0.295 45.371 45.100 -0.040 0.000 0.676 163 G HN 0.529 nan 8.290 nan 0.000 0.522 164 V N 1.500 121.394 119.914 -0.034 0.000 2.417 164 V HA 0.633 4.753 4.120 0.000 0.000 0.291 164 V C 0.515 176.616 176.094 0.011 0.000 1.024 164 V CA -0.743 61.541 62.300 -0.026 0.000 0.861 164 V CB 1.756 33.628 31.823 0.082 0.000 0.985 164 V HN 0.292 nan 8.190 nan 0.000 0.436 165 L N 5.257 126.476 121.223 -0.006 0.000 2.287 165 L HA 0.556 4.896 4.340 0.000 0.000 0.287 165 L C -0.263 176.596 176.870 -0.019 0.000 1.022 165 L CA -0.278 54.562 54.840 -0.001 0.000 0.814 165 L CB 1.373 43.423 42.059 -0.014 0.000 1.217 165 L HN 0.671 nan 8.230 nan 0.000 0.420 166 N N 1.576 120.236 118.700 -0.067 0.000 2.321 166 N HA 0.513 5.253 4.740 0.000 0.000 0.299 166 N C -1.153 174.158 175.510 -0.332 0.000 1.048 166 N CA -0.408 52.471 53.050 -0.285 0.000 0.836 166 N CB 2.278 40.470 38.487 -0.491 0.000 1.269 166 N HN 0.384 nan 8.380 nan 0.000 0.486 167 S N 1.481 116.939 115.700 -0.402 0.000 2.547 167 S HA 0.502 4.972 4.470 0.000 0.000 0.281 167 S C -1.696 172.777 174.600 -0.213 0.000 1.118 167 S CA -0.664 57.445 58.200 -0.152 0.000 0.947 167 S CB 0.759 63.960 63.200 0.002 0.000 1.053 167 S HN 0.474 nan 8.310 nan 0.000 0.482 168 W N 3.150 124.520 121.300 0.116 0.000 2.606 168 W HA 0.360 5.020 4.660 0.000 0.000 0.332 168 W C 0.639 177.222 176.519 0.107 0.000 1.052 168 W CA -0.791 56.629 57.345 0.126 0.000 1.223 168 W CB 1.718 31.245 29.460 0.112 0.000 1.383 168 W HN 0.769 nan 8.180 nan 0.000 0.524 169 T N -1.349 113.394 114.554 0.314 0.000 2.770 169 T HA 0.210 4.560 4.350 0.000 0.000 0.281 169 T C 0.048 174.905 174.700 0.260 0.000 0.981 169 T CA -0.568 61.656 62.100 0.206 0.000 0.955 169 T CB 1.401 70.329 68.868 0.100 0.000 1.060 169 T HN 0.172 nan 8.240 nan 0.000 0.531 170 D N 0.170 120.674 120.400 0.174 0.000 2.411 170 D HA 0.150 4.790 4.640 0.000 0.000 0.251 170 D C 0.243 176.598 176.300 0.092 0.000 1.201 170 D CA -0.341 53.769 54.000 0.183 0.000 0.996 170 D CB 0.720 41.586 40.800 0.110 0.000 1.101 170 D HN 0.689 nan 8.370 nan 0.000 0.504 171 Q N 1.003 120.808 119.800 0.008 0.000 2.286 171 Q HA -0.066 4.274 4.340 0.000 0.000 0.290 171 Q C -0.313 175.540 176.000 -0.245 0.000 1.049 171 Q CA -0.159 55.383 55.803 -0.435 0.000 0.923 171 Q CB 0.375 28.903 28.738 -0.351 0.000 1.183 171 Q HN 0.170 nan 8.270 nan 0.000 0.383 172 N N 2.008 120.533 118.700 -0.291 0.000 2.405 172 N HA -0.044 4.696 4.740 0.000 0.000 0.260 172 N C 0.386 175.820 175.510 -0.127 0.000 1.152 172 N CA 0.272 53.225 53.050 -0.162 0.000 0.948 172 N CB 1.106 39.503 38.487 -0.151 0.000 1.111 172 N HN 0.679 nan 8.380 nan 0.000 0.485 173 S N 3.109 118.763 115.700 -0.076 0.000 2.537 173 S HA -0.069 4.401 4.470 0.000 0.000 0.240 173 S C 1.512 176.086 174.600 -0.044 0.000 0.981 173 S CA 1.107 59.278 58.200 -0.048 0.000 0.948 173 S CB 0.045 63.233 63.200 -0.019 0.000 0.759 173 S HN 0.654 nan 8.310 nan 0.000 0.531 174 K N 0.709 121.078 120.400 -0.052 0.000 2.141 174 K HA 0.030 4.351 4.320 0.000 0.000 0.202 174 K C 0.900 177.471 176.600 -0.048 0.000 1.045 174 K CA 1.330 57.592 56.287 -0.041 0.000 0.971 174 K CB 0.161 32.639 32.500 -0.036 0.000 0.795 174 K HN 0.527 nan 8.250 nan 0.000 0.459 175 D N -1.426 118.935 120.400 -0.065 0.000 2.535 175 D HA 0.089 4.729 4.640 0.000 0.000 0.229 175 D C -0.428 175.815 176.300 -0.095 0.000 1.238 175 D CA -0.054 53.907 54.000 -0.064 0.000 0.824 175 D CB 0.624 41.396 40.800 -0.046 0.000 1.045 175 D HN -0.017 nan 8.370 nan 0.000 0.500 176 S N -0.536 115.091 115.700 -0.122 0.000 3.402 176 S HA -0.194 4.276 4.470 0.000 0.000 0.329 176 S C 0.722 175.187 174.600 -0.224 0.000 1.194 176 S CA 1.357 59.453 58.200 -0.173 0.000 0.951 176 S CB -2.171 60.926 63.200 -0.172 0.000 0.975 176 S HN 0.857 nan 8.310 nan 0.000 0.574 177 T N -1.690 112.733 114.554 -0.217 0.000 2.893 177 T HA 0.763 5.113 4.350 0.000 0.000 0.279 177 T C -0.318 174.083 174.700 -0.499 0.000 0.991 177 T CA -0.630 61.340 62.100 -0.216 0.000 0.950 177 T CB 0.914 69.727 68.868 -0.093 0.000 1.223 177 T HN 0.149 nan 8.240 nan 0.000 0.585 178 Y N -0.962 119.141 120.300 -0.327 0.000 2.570 178 Y HA 0.664 5.214 4.550 0.000 0.000 0.345 178 Y C 0.232 175.637 175.900 -0.824 0.000 1.014 178 Y CA -0.856 56.953 58.100 -0.484 0.000 1.063 178 Y CB 2.712 40.879 38.460 -0.488 0.000 1.272 178 Y HN 0.784 nan 8.280 nan 0.000 0.477 179 S N 2.588 118.148 115.700 -0.233 0.000 2.599 179 S HA 0.744 5.214 4.470 0.000 0.000 0.287 179 S C -1.326 173.353 174.600 0.132 0.000 1.105 179 S CA -0.912 57.221 58.200 -0.113 0.000 0.899 179 S CB 2.126 65.291 63.200 -0.059 0.000 1.100 179 S HN 0.657 nan 8.310 nan 0.000 0.482 180 M N 1.765 121.503 119.600 0.230 0.000 2.470 180 M HA 0.573 5.053 4.480 0.000 0.000 0.285 180 M C -1.611 174.759 176.300 0.117 0.000 1.213 180 M CA -0.317 55.033 55.300 0.083 0.000 0.901 180 M CB 2.161 34.768 32.600 0.012 0.000 1.718 180 M HN 0.647 nan 8.290 nan 0.000 0.469 181 S N 1.615 117.334 115.700 0.032 0.000 2.482 181 S HA 0.712 5.183 4.470 0.000 0.000 0.303 181 S C -1.385 173.221 174.600 0.009 0.000 1.091 181 S CA -0.415 57.901 58.200 0.194 0.000 1.057 181 S CB 1.711 65.079 63.200 0.279 0.000 1.031 181 S HN 0.687 nan 8.310 nan 0.000 0.485 182 S N 2.923 118.672 115.700 0.082 0.000 2.647 182 S HA 0.648 5.118 4.470 0.000 0.000 0.300 182 S C -1.129 173.648 174.600 0.294 0.000 1.129 182 S CA -0.444 57.853 58.200 0.162 0.000 1.029 182 S CB 1.044 64.374 63.200 0.218 0.000 1.007 182 S HN 0.746 nan 8.310 nan 0.000 0.484 183 T N 4.967 119.598 114.554 0.129 0.000 2.792 183 T HA 0.493 4.843 4.350 0.000 0.000 0.280 183 T C -0.963 173.604 174.700 -0.222 0.000 0.990 183 T CA -0.471 61.613 62.100 -0.028 0.000 0.960 183 T CB 1.193 70.018 68.868 -0.071 0.000 0.939 183 T HN 0.516 nan 8.240 nan 0.000 0.439 184 L N 3.692 124.596 121.223 -0.532 0.000 2.280 184 L HA 0.590 4.930 4.340 0.000 0.000 0.287 184 L C -0.344 176.297 176.870 -0.382 0.000 1.023 184 L CA 0.099 54.549 54.840 -0.649 0.000 0.819 184 L CB 0.992 42.302 42.059 -1.249 0.000 1.212 184 L HN 0.580 nan 8.230 nan 0.000 0.420 185 T N 6.694 121.105 114.554 -0.238 0.000 2.771 185 T HA 0.726 5.077 4.350 0.000 0.000 0.281 185 T C -0.266 174.366 174.700 -0.114 0.000 0.982 185 T CA -0.238 61.762 62.100 -0.166 0.000 0.978 185 T CB 0.784 69.582 68.868 -0.117 0.000 0.930 185 T HN 0.506 nan 8.240 nan 0.000 0.447 186 L N 1.674 122.839 121.223 -0.097 0.000 2.322 186 L HA 0.674 5.014 4.340 0.000 0.000 0.252 186 L C 0.635 177.492 176.870 -0.021 0.000 1.055 186 L CA -1.390 53.436 54.840 -0.023 0.000 0.849 186 L CB 2.026 44.118 42.059 0.055 0.000 1.446 186 L HN 0.608 nan 8.230 nan 0.000 0.416 187 T N -3.416 111.150 114.554 0.020 0.000 2.874 187 T HA 0.206 4.557 4.350 0.000 0.000 0.281 187 T C 0.683 175.418 174.700 0.058 0.000 0.994 187 T CA -0.628 61.482 62.100 0.017 0.000 1.015 187 T CB 1.592 70.473 68.868 0.023 0.000 1.028 187 T HN 0.724 nan 8.240 nan 0.000 0.523 188 K N 0.177 120.606 120.400 0.048 0.000 2.209 188 K HA -0.153 4.168 4.320 0.000 0.000 0.204 188 K C 1.214 177.895 176.600 0.134 0.000 1.048 188 K CA 1.426 57.777 56.287 0.107 0.000 0.940 188 K CB -0.249 32.286 32.500 0.060 0.000 0.729 188 K HN 0.577 nan 8.250 nan 0.000 0.451 189 D N 0.751 121.197 120.400 0.076 0.000 2.117 189 D HA -0.161 4.479 4.640 0.000 0.000 0.197 189 D C 1.801 178.130 176.300 0.048 0.000 0.987 189 D CA 1.129 55.158 54.000 0.047 0.000 0.829 189 D CB -0.008 40.808 40.800 0.028 0.000 0.961 189 D HN 0.292 nan 8.370 nan 0.000 0.460 190 E N -0.310 119.941 120.200 0.085 0.000 2.016 190 E HA -0.175 4.175 4.350 0.000 0.000 0.190 190 E C 2.046 178.766 176.600 0.201 0.000 0.985 190 E CA 0.787 57.257 56.400 0.116 0.000 0.802 190 E CB -0.663 29.119 29.700 0.136 0.000 0.762 190 E HN 0.302 nan 8.360 nan 0.000 0.448 191 Y N 1.701 122.065 120.300 0.107 0.000 2.139 191 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 191 Y C 1.650 177.667 175.900 0.195 0.000 1.179 191 Y CA 2.432 60.629 58.100 0.162 0.000 1.161 191 Y CB -0.207 38.261 38.460 0.014 0.000 0.970 191 Y HN 0.180 nan 8.280 nan 0.000 0.511 192 E N -0.513 119.706 120.200 0.030 0.000 2.511 192 E HA -0.093 4.257 4.350 0.000 0.000 0.196 192 E C 1.825 178.327 176.600 -0.164 0.000 1.066 192 E CA 0.133 56.464 56.400 -0.114 0.000 0.871 192 E CB -0.043 29.654 29.700 -0.005 0.000 0.863 192 E HN 0.409 nan 8.360 nan 0.000 0.520 193 R N 0.217 120.555 120.500 -0.270 0.000 2.310 193 R HA 0.049 4.389 4.340 0.000 0.000 0.202 193 R C -0.018 175.880 176.300 -0.671 0.000 0.933 193 R CA 0.357 56.181 56.100 -0.460 0.000 1.054 193 R CB 0.276 30.237 30.300 -0.564 0.000 0.985 193 R HN 0.107 nan 8.270 nan 0.000 0.489 194 H N -2.117 116.903 119.070 -0.085 0.000 2.865 194 H HA 0.247 4.803 4.556 0.000 0.000 0.372 194 H C -0.216 174.991 175.328 -0.201 0.000 1.173 194 H CA -0.814 55.127 56.048 -0.178 0.000 1.147 194 H CB 1.867 31.457 29.762 -0.286 0.000 1.805 194 H HN -0.077 nan 8.280 nan 0.000 0.553 195 N N -0.424 118.204 118.700 -0.120 0.000 2.510 195 N HA -0.013 4.727 4.740 0.000 0.000 0.186 195 N C 0.121 175.529 175.510 -0.171 0.000 1.051 195 N CA 0.125 53.115 53.050 -0.100 0.000 0.877 195 N CB 0.813 39.261 38.487 -0.066 0.000 1.183 195 N HN 0.244 nan 8.380 nan 0.000 0.443 196 S N -0.322 115.172 115.700 -0.343 0.000 2.451 196 S HA 0.474 4.944 4.470 0.000 0.000 0.301 196 S C -1.720 172.465 174.600 -0.692 0.000 1.116 196 S CA -0.498 57.472 58.200 -0.384 0.000 1.093 196 S CB 0.228 63.285 63.200 -0.239 0.000 1.017 196 S HN 0.138 nan 8.310 nan 0.000 0.482 197 Y N 2.112 122.140 120.300 -0.454 0.000 2.338 197 Y HA 0.426 4.976 4.550 0.000 0.000 0.333 197 Y C 0.309 176.102 175.900 -0.178 0.000 0.968 197 Y CA -0.609 57.297 58.100 -0.323 0.000 1.123 197 Y CB 2.305 40.460 38.460 -0.509 0.000 1.165 197 Y HN 0.477 nan 8.280 nan 0.000 0.452 198 T N 2.530 117.153 114.554 0.114 0.000 2.848 198 T HA 0.292 4.642 4.350 0.000 0.000 0.285 198 T C -1.308 173.342 174.700 -0.085 0.000 0.995 198 T CA -0.562 61.551 62.100 0.021 0.000 0.970 198 T CB 1.152 69.990 68.868 -0.050 0.000 0.976 198 T HN 0.718 nan 8.240 nan 0.000 0.441 199 c N 5.265 123.664 118.600 -0.335 0.000 2.251 199 c HA 0.714 5.284 4.570 0.000 0.000 0.323 199 c C -0.087 173.761 174.090 -0.403 0.000 1.241 199 c CA -0.467 55.407 56.329 -0.757 0.000 1.601 199 c CB -1.399 40.537 42.510 -0.956 0.000 2.251 199 c HN 1.033 nan 8.230 nan 0.000 0.488 200 E N 5.099 125.094 120.200 -0.341 0.000 2.234 200 E HA 0.765 5.115 4.350 0.000 0.000 0.266 200 E C -0.956 175.534 176.600 -0.183 0.000 0.877 200 E CA -0.600 55.676 56.400 -0.206 0.000 0.758 200 E CB 1.796 31.418 29.700 -0.130 0.000 1.170 200 E HN 0.781 nan 8.360 nan 0.000 0.415 201 A N 2.421 125.152 122.820 -0.149 0.000 2.330 201 A HA 0.752 5.072 4.320 0.000 0.000 0.329 201 A C -0.516 177.021 177.584 -0.079 0.000 1.135 201 A CA -0.728 51.232 52.037 -0.128 0.000 0.817 201 A CB 1.601 20.500 19.000 -0.169 0.000 1.269 201 A HN 0.681 nan 8.150 nan 0.000 0.469 202 T N 0.302 114.822 114.554 -0.056 0.000 2.847 202 T HA 0.584 4.934 4.350 0.000 0.000 0.291 202 T C -0.681 174.031 174.700 0.019 0.000 0.998 202 T CA -0.310 61.778 62.100 -0.020 0.000 0.967 202 T CB 0.700 69.555 68.868 -0.021 0.000 0.954 202 T HN 0.743 nan 8.240 nan 0.000 0.441 203 H N 1.553 120.562 119.070 -0.101 0.000 2.797 203 H HA 0.392 4.949 4.556 0.000 0.000 0.372 203 H C 0.512 175.806 175.328 -0.058 0.000 1.168 203 H CA -0.888 55.093 56.048 -0.111 0.000 1.163 203 H CB 1.907 31.578 29.762 -0.152 0.000 1.778 203 H HN 0.504 nan 8.280 nan 0.000 0.551 204 K N 0.603 120.673 120.400 -0.550 0.000 2.360 204 K HA -0.088 4.232 4.320 0.000 0.000 0.201 204 K C 1.426 177.853 176.600 -0.288 0.000 1.046 204 K CA 1.695 57.752 56.287 -0.384 0.000 0.940 204 K CB 0.030 32.304 32.500 -0.377 0.000 0.748 204 K HN 0.612 nan 8.250 nan 0.000 0.465 205 T N -2.793 111.580 114.554 -0.302 0.000 3.113 205 T HA 0.034 4.384 4.350 0.000 0.000 0.256 205 T C 0.721 175.433 174.700 0.019 0.000 1.131 205 T CA -0.136 61.945 62.100 -0.033 0.000 1.074 205 T CB 0.326 69.290 68.868 0.161 0.000 0.944 205 T HN -0.070 nan 8.240 nan 0.000 0.516 206 S N 0.388 116.092 115.700 0.007 0.000 2.536 206 S HA 0.458 4.928 4.470 0.000 0.000 0.271 206 S C 1.049 175.646 174.600 -0.004 0.000 1.134 206 S CA -0.051 58.157 58.200 0.013 0.000 0.897 206 S CB 1.768 64.987 63.200 0.031 0.000 1.094 206 S HN 0.358 nan 8.310 nan 0.000 0.473 207 T N 0.949 115.500 114.554 -0.005 0.000 2.904 207 T HA 0.097 4.447 4.350 0.000 0.000 0.267 207 T C 0.754 175.449 174.700 -0.009 0.000 1.059 207 T CA 1.105 63.199 62.100 -0.010 0.000 1.137 207 T CB -0.445 68.419 68.868 -0.007 0.000 0.879 207 T HN 0.762 nan 8.240 nan 0.000 0.467 208 S N 1.620 117.316 115.700 -0.006 0.000 2.501 208 S HA 0.681 5.151 4.470 0.000 0.000 0.301 208 S C -3.115 171.479 174.600 -0.010 0.000 1.096 208 S CA -1.801 56.394 58.200 -0.009 0.000 1.063 208 S CB 1.461 64.656 63.200 -0.007 0.000 1.042 208 S HN 0.091 nan 8.310 nan 0.000 0.494 209 P HA 0.210 nan 4.420 nan 0.000 0.268 209 P C -0.642 176.640 177.300 -0.030 0.000 1.205 209 P CA -0.144 62.939 63.100 -0.028 0.000 0.771 209 P CB 0.280 31.957 31.700 -0.039 0.000 0.858 210 I N 2.580 123.128 120.570 -0.036 0.000 2.441 210 I HA 0.195 4.365 4.170 0.000 0.000 0.287 210 I C 0.027 176.108 176.117 -0.059 0.000 1.049 210 I CA -0.305 60.973 61.300 -0.036 0.000 1.381 210 I CB 0.823 38.804 38.000 -0.033 0.000 1.409 210 I HN 0.003 nan 8.210 nan 0.000 0.523 211 V N 6.750 126.635 119.914 -0.050 0.000 2.735 211 V HA 0.558 4.678 4.120 0.000 0.000 0.310 211 V C -0.307 175.757 176.094 -0.049 0.000 1.061 211 V CA -0.804 61.458 62.300 -0.063 0.000 0.913 211 V CB 2.226 34.017 31.823 -0.052 0.000 1.005 211 V HN 0.565 nan 8.190 nan 0.000 0.428 212 K N 2.408 122.771 120.400 -0.062 0.000 2.501 212 K HA 0.835 5.155 4.320 0.000 0.000 0.252 212 K C -0.706 175.890 176.600 -0.007 0.000 0.934 212 K CA -0.407 55.863 56.287 -0.028 0.000 0.797 212 K CB 2.173 34.652 32.500 -0.035 0.000 1.270 212 K HN 0.980 nan 8.250 nan 0.000 0.431 213 S N 1.241 116.971 115.700 0.049 0.000 2.636 213 S HA 0.855 5.325 4.470 0.000 0.000 0.268 213 S C -1.465 173.238 174.600 0.170 0.000 1.159 213 S CA -0.820 57.419 58.200 0.064 0.000 0.815 213 S CB 1.159 64.346 63.200 -0.023 0.000 1.130 213 S HN 0.528 nan 8.310 nan 0.000 0.471 214 F N -0.422 119.597 119.950 0.115 0.000 2.741 214 F HA 0.807 5.334 4.527 0.000 0.000 0.313 214 F C -1.633 174.256 175.800 0.149 0.000 1.153 214 F CA -0.977 57.089 58.000 0.109 0.000 0.931 214 F CB 0.791 39.855 39.000 0.107 0.000 1.335 214 F HN 0.620 nan 8.300 nan 0.000 0.460 215 N N 1.175 120.060 118.700 0.309 0.000 2.372 215 N HA 0.447 5.187 4.740 0.000 0.000 0.291 215 N C 0.592 176.353 175.510 0.418 0.000 1.024 215 N CA -0.833 52.334 53.050 0.195 0.000 0.873 215 N CB 2.266 40.820 38.487 0.111 0.000 1.206 215 N HN 0.732 nan 8.380 nan 0.000 0.486 216 R N 1.915 122.627 120.500 0.353 0.000 2.136 216 R HA -0.263 4.077 4.340 0.000 0.000 0.242 216 R C 0.634 177.071 176.300 0.228 0.000 1.131 216 R CA 2.350 58.660 56.100 0.349 0.000 0.937 216 R CB -0.121 30.232 30.300 0.089 0.000 0.863 216 R HN 0.622 nan 8.270 nan 0.000 0.435 217 N N 0.145 118.928 118.700 0.138 0.000 2.171 217 N HA -0.127 4.613 4.740 0.000 0.000 0.184 217 N C 1.362 176.931 175.510 0.098 0.000 1.021 217 N CA 1.070 54.177 53.050 0.095 0.000 0.854 217 N CB -0.197 38.324 38.487 0.057 0.000 0.994 217 N HN 0.290 nan 8.380 nan 0.000 0.426 218 E N 0.128 120.398 120.200 0.116 0.000 2.217 218 E HA -0.315 4.035 4.350 0.000 0.000 0.219 218 E C 0.711 177.359 176.600 0.080 0.000 1.070 218 E CA 1.105 57.565 56.400 0.100 0.000 0.889 218 E CB -0.215 29.567 29.700 0.136 0.000 0.768 218 E HN 0.386 nan 8.360 nan 0.000 0.465 219 C N 0.000 119.354 119.300 0.090 0.000 2.653 219 C HA 0.000 4.460 4.460 0.000 0.000 0.325 219 C CA 0.000 59.052 59.018 0.056 0.000 1.963 219 C CB 0.000 27.768 27.740 0.046 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568