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 1kel_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRFSQSIV HSNGNTYLEW YLQKSGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN 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 0.000 176.341 176.300 0.069 0.000 2.045 1 D CA 0.000 54.033 54.000 0.055 0.000 0.868 1 D CB 0.000 40.826 40.800 0.043 0.000 0.688 2 V N -0.464 119.506 119.914 0.092 0.000 2.472 2 V HA 0.388 nan 4.120 nan 0.000 0.290 2 V C -0.895 175.271 176.094 0.121 0.000 1.037 2 V CA -1.259 61.109 62.300 0.113 0.000 0.908 2 V CB 0.652 32.546 31.823 0.118 0.000 0.985 2 V HN 0.136 8.386 8.190 0.101 0.000 0.454 3 L N 6.975 128.259 121.223 0.102 0.000 2.295 3 L HA 0.489 nan 4.340 nan 0.000 0.285 3 L C -1.676 175.184 176.870 -0.017 0.000 1.035 3 L CA -1.029 53.838 54.840 0.044 0.000 0.806 3 L CB 3.183 45.252 42.059 0.017 0.000 1.214 3 L HN 0.365 8.657 8.230 0.104 0.000 0.426 4 M N 5.643 125.169 119.600 -0.123 0.000 2.300 4 M HA 0.499 nan 4.480 nan 0.000 0.348 4 M C -1.123 174.990 176.300 -0.312 0.000 1.151 4 M CA -0.627 54.382 55.300 -0.485 0.000 1.046 4 M CB 2.170 34.526 32.600 -0.408 0.000 1.647 4 M HN 0.242 8.500 8.290 -0.054 0.000 0.451 5 T N 7.649 121.987 114.554 -0.360 0.000 2.906 5 T HA 0.368 nan 4.350 nan 0.000 0.302 5 T C -2.007 172.620 174.700 -0.123 0.000 1.002 5 T CA -0.113 61.888 62.100 -0.165 0.000 0.988 5 T CB 1.137 69.945 68.868 -0.101 0.000 0.972 5 T HN 0.867 8.672 8.240 -0.556 0.102 0.447 6 Q N 7.423 127.196 119.800 -0.044 0.000 2.290 6 Q HA 0.569 nan 4.340 nan 0.000 0.259 6 Q C -0.809 175.232 176.000 0.067 0.000 0.941 6 Q CA -0.896 54.934 55.803 0.046 0.000 0.912 6 Q CB 1.716 30.518 28.738 0.106 0.000 1.244 6 Q HN 0.384 8.636 8.270 -0.029 0.000 0.441 7 T N 3.454 118.063 114.554 0.091 0.000 2.903 7 T HA 0.653 nan 4.350 nan 0.000 0.299 7 T C -3.007 171.737 174.700 0.073 0.000 1.093 7 T CA -2.827 59.311 62.100 0.064 0.000 1.002 7 T CB 1.204 70.094 68.868 0.036 0.000 1.127 7 T HN 0.684 8.893 8.240 0.128 0.108 0.488 8 P HA 0.383 nan 4.420 nan 0.000 0.285 8 P C -0.699 176.619 177.300 0.029 0.000 1.285 8 P CA -1.119 61.998 63.100 0.028 0.000 0.854 8 P CB 1.311 33.019 31.700 0.013 0.000 1.180 9 L N -1.725 119.506 121.223 0.013 0.000 2.012 9 L HA -0.177 nan 4.340 nan 0.000 0.210 9 L C 0.663 177.535 176.870 0.003 0.000 1.073 9 L CA 2.978 57.821 54.840 0.004 0.000 0.748 9 L CB 0.224 42.274 42.059 -0.015 0.000 0.891 9 L HN 0.228 8.462 8.230 0.006 0.000 0.431 10 S N -3.841 111.859 115.700 0.000 0.000 2.500 10 S HA 0.514 nan 4.470 nan 0.000 0.301 10 S C -2.008 172.606 174.600 0.023 0.000 1.092 10 S CA -0.766 57.440 58.200 0.011 0.000 1.030 10 S CB 1.018 64.208 63.200 -0.017 0.000 1.031 10 S HN -0.714 7.592 8.310 -0.006 0.000 0.483 11 L N 7.224 128.474 121.223 0.044 0.000 2.442 11 L HA 0.581 nan 4.340 nan 0.000 0.261 11 L C -2.885 174.022 176.870 0.062 0.000 1.000 11 L CA -2.687 52.176 54.840 0.037 0.000 0.882 11 L CB 2.481 44.547 42.059 0.011 0.000 1.207 11 L HN 0.393 8.661 8.230 0.062 0.000 0.443 12 P HA 0.419 nan 4.420 nan 0.000 0.281 12 P C -1.658 175.687 177.300 0.074 0.000 1.252 12 P CA -0.632 62.542 63.100 0.123 0.000 0.778 12 P CB 0.018 31.824 31.700 0.175 0.000 0.895 13 V N -1.787 118.164 119.914 0.062 0.000 3.206 13 V HA 0.544 nan 4.120 nan 0.000 0.305 13 V C -1.687 174.416 176.094 0.016 0.000 1.257 13 V CA -2.375 59.939 62.300 0.023 0.000 1.057 13 V CB 4.243 36.063 31.823 -0.005 0.000 1.075 13 V HN 0.605 8.842 8.190 0.079 0.000 0.443 14 S N 0.166 115.864 115.700 -0.004 0.000 2.537 14 S HA 0.387 nan 4.470 nan 0.000 0.301 14 S C -0.796 173.794 174.600 -0.018 0.000 1.092 14 S CA -1.505 56.688 58.200 -0.012 0.000 1.048 14 S CB 1.994 65.184 63.200 -0.016 0.000 1.053 14 S HN -0.166 8.261 8.310 -0.011 -0.124 0.501 15 L N 4.013 125.226 121.223 -0.016 0.000 2.540 15 L HA -0.371 nan 4.340 nan 0.000 0.276 15 L C 1.148 178.002 176.870 -0.025 0.000 1.212 15 L CA 2.195 57.025 54.840 -0.018 0.000 0.893 15 L CB -0.531 41.520 42.059 -0.013 0.000 1.138 15 L HN 0.475 8.695 8.230 -0.016 0.000 0.491 16 G N 3.017 111.797 108.800 -0.034 0.000 2.258 16 G HA2 -0.389 nan 3.960 nan 0.000 0.233 16 G HA3 -0.389 nan 3.960 nan 0.000 0.233 16 G C -0.437 174.433 174.900 -0.049 0.000 1.006 16 G CA -0.310 44.767 45.100 -0.039 0.000 0.620 16 G HN 0.963 9.111 8.290 -0.037 0.120 0.511 17 D N 0.778 121.148 120.400 -0.049 0.000 2.383 17 D HA 0.122 nan 4.640 nan 0.000 0.248 17 D C -1.414 174.836 176.300 -0.083 0.000 1.170 17 D CA -0.215 53.751 54.000 -0.056 0.000 0.977 17 D CB 0.798 41.571 40.800 -0.044 0.000 1.120 17 D HN -0.347 7.913 8.370 -0.042 0.084 0.481 18 Q N -1.403 118.344 119.800 -0.088 0.000 2.214 18 Q HA 0.476 nan 4.340 nan 0.000 0.251 18 Q C -1.191 174.734 176.000 -0.125 0.000 0.936 18 Q CA -0.909 54.820 55.803 -0.123 0.000 0.894 18 Q CB 2.017 30.687 28.738 -0.113 0.000 1.252 18 Q HN 0.156 8.383 8.270 -0.072 0.000 0.448 19 A N 4.090 126.807 122.820 -0.173 0.000 2.365 19 A HA 0.475 nan 4.320 nan 0.000 0.318 19 A C -2.397 175.067 177.584 -0.199 0.000 1.091 19 A CA -1.269 50.666 52.037 -0.171 0.000 0.763 19 A CB 2.905 21.782 19.000 -0.205 0.000 1.248 19 A HN 0.750 8.661 8.150 -0.219 0.108 0.442 20 S N 0.691 116.296 115.700 -0.158 0.000 2.594 20 S HA 0.838 nan 4.470 nan 0.000 0.296 20 S C -1.277 173.243 174.600 -0.133 0.000 1.124 20 S CA -0.515 57.593 58.200 -0.154 0.000 1.011 20 S CB 1.941 65.084 63.200 -0.094 0.000 1.016 20 S HN 0.180 8.417 8.310 -0.123 0.000 0.485 21 I N 5.280 125.745 120.570 -0.176 0.000 2.509 21 I HA 0.318 nan 4.170 nan 0.000 0.293 21 I C -1.719 174.441 176.117 0.071 0.000 1.020 21 I CA -1.476 59.774 61.300 -0.083 0.000 1.088 21 I CB 3.324 41.217 38.000 -0.178 0.000 1.267 21 I HN 1.070 9.020 8.210 -0.255 0.107 0.430 22 S N 5.264 121.081 115.700 0.195 0.000 2.451 22 S HA 0.610 nan 4.470 nan 0.000 0.301 22 S C -2.105 172.707 174.600 0.353 0.000 1.116 22 S CA -1.926 56.438 58.200 0.273 0.000 1.093 22 S CB 1.589 64.871 63.200 0.137 0.000 1.017 22 S HN 0.766 9.166 8.310 0.150 0.000 0.482 23 c N 6.822 125.665 118.600 0.406 0.000 2.346 23 c HA 0.605 nan 4.570 nan 0.000 0.326 23 c C -2.129 172.064 174.090 0.173 0.000 1.224 23 c CA -1.414 55.018 56.329 0.171 0.000 1.408 23 c CB 1.404 43.922 42.510 0.013 0.000 2.089 23 c HN 1.006 9.429 8.230 0.499 0.106 0.456 24 R N 5.486 125.920 120.500 -0.110 0.000 2.807 24 R HA 0.888 nan 4.340 nan 0.000 0.276 24 R C -1.890 174.155 176.300 -0.425 0.000 0.979 24 R CA -1.897 54.178 56.100 -0.041 0.000 0.928 24 R CB 4.450 34.752 30.300 0.004 0.000 1.191 24 R HN 0.703 8.837 8.270 -0.227 0.000 0.471 25 F N 0.049 120.059 119.950 0.100 0.000 2.563 25 F HA 0.464 nan 4.527 nan 0.000 0.316 25 F C 0.421 176.234 175.800 0.021 0.000 1.076 25 F CA -1.358 56.669 58.000 0.045 0.000 0.921 25 F CB 3.013 42.037 39.000 0.040 0.000 1.209 25 F HN 0.486 8.889 8.300 0.340 0.101 0.462 26 S N 1.412 117.213 115.700 0.168 0.000 2.500 26 S HA -0.250 nan 4.470 nan 0.000 0.239 26 S C -0.526 174.129 174.600 0.091 0.000 0.989 26 S CA 1.637 59.894 58.200 0.096 0.000 0.951 26 S CB 0.329 63.569 63.200 0.067 0.000 0.759 26 S HN 0.698 9.113 8.310 0.176 0.000 0.523 27 Q N -3.217 116.652 119.800 0.115 0.000 2.687 27 Q HA 0.120 nan 4.340 nan 0.000 0.295 27 Q C -2.069 173.947 176.000 0.028 0.000 0.920 27 Q CA -1.625 54.213 55.803 0.059 0.000 0.766 27 Q CB 1.257 30.018 28.738 0.039 0.000 1.467 27 Q HN -0.679 7.643 8.270 0.184 0.059 0.415 28 S N -0.594 115.101 115.700 -0.008 0.000 2.549 28 S HA 0.038 nan 4.470 nan 0.000 0.286 28 S C -0.275 174.212 174.600 -0.187 0.000 1.314 28 S CA 0.949 59.120 58.200 -0.049 0.000 1.062 28 S CB 0.490 63.679 63.200 -0.018 0.000 0.865 28 S HN 0.234 8.547 8.310 0.005 0.000 0.498 29 I N 0.314 120.718 120.570 -0.276 0.000 3.936 29 I HA 0.290 nan 4.170 nan 0.000 0.330 29 I C -1.026 175.010 176.117 -0.136 0.000 1.509 29 I CA -1.286 59.666 61.300 -0.581 0.000 1.126 29 I CB 0.159 37.567 38.000 -0.987 0.000 1.115 29 I HN -0.364 7.763 8.210 -0.137 0.000 0.424 30 V N 2.033 121.937 119.914 -0.015 0.000 2.585 30 V HA -0.176 nan 4.120 nan 0.000 0.296 30 V C 0.139 176.310 176.094 0.128 0.000 1.035 30 V CA 0.414 62.744 62.300 0.051 0.000 1.084 30 V CB -1.242 30.601 31.823 0.033 0.000 0.953 30 V HN -0.811 7.297 8.190 -0.032 0.063 0.483 31 H N 6.761 125.869 119.070 0.062 0.000 2.505 31 H HA 0.205 nan 4.556 nan 0.000 0.355 31 H C 1.391 176.752 175.328 0.056 0.000 1.179 31 H CA -0.552 55.558 56.048 0.103 0.000 1.343 31 H CB 3.379 33.248 29.762 0.178 0.000 1.501 31 H HN 0.706 9.092 8.280 0.177 0.000 0.569 32 S N 4.192 119.781 115.700 -0.184 0.000 2.419 32 S HA -0.223 nan 4.470 nan 0.000 0.233 32 S C 0.724 175.427 174.600 0.171 0.000 1.016 32 S CA 2.353 60.542 58.200 -0.018 0.000 0.974 32 S CB -0.196 62.936 63.200 -0.114 0.000 0.786 32 S HN 0.415 8.241 8.310 -0.807 0.000 0.492 33 N N -0.636 118.335 118.700 0.452 0.000 2.521 33 N HA -0.098 nan 4.740 nan 0.000 0.188 33 N C 1.009 176.598 175.510 0.132 0.000 1.146 33 N CA -0.031 53.167 53.050 0.248 0.000 0.893 33 N CB 0.254 38.858 38.487 0.195 0.000 0.975 33 N HN -0.367 8.575 8.380 0.988 0.032 0.451 34 G N -1.423 107.452 108.800 0.124 0.000 2.234 34 G HA2 -0.404 nan 3.960 nan 0.000 0.235 34 G HA3 -0.404 nan 3.960 nan 0.000 0.235 34 G C -0.712 174.180 174.900 -0.013 0.000 0.997 34 G CA 0.248 45.376 45.100 0.046 0.000 0.623 34 G HN 0.264 8.457 8.290 0.181 0.205 0.514 35 N N 1.041 119.695 118.700 -0.077 0.000 2.463 35 N HA 0.097 nan 4.740 nan 0.000 0.270 35 N C -1.325 173.977 175.510 -0.347 0.000 1.205 35 N CA 0.124 53.002 53.050 -0.287 0.000 0.974 35 N CB 1.659 39.798 38.487 -0.579 0.000 1.197 35 N HN -0.172 8.123 8.380 -0.022 0.072 0.504 36 T N 2.000 116.310 114.554 -0.407 0.000 2.930 36 T HA 0.317 nan 4.350 nan 0.000 0.313 36 T C -0.359 174.116 174.700 -0.374 0.000 1.019 36 T CA -0.129 61.804 62.100 -0.278 0.000 1.004 36 T CB 0.886 69.725 68.868 -0.048 0.000 0.987 36 T HN 0.144 8.151 8.240 -0.388 0.000 0.456 37 Y N 6.930 127.191 120.300 -0.065 0.000 2.851 37 Y HA -0.021 nan 4.550 nan 0.000 0.369 37 Y C -1.231 174.559 175.900 -0.184 0.000 1.226 37 Y CA -1.595 56.462 58.100 -0.072 0.000 1.949 37 Y CB -1.716 36.723 38.460 -0.036 0.000 2.059 37 Y HN 0.450 8.641 8.280 -0.149 0.000 0.420 38 L N 2.274 123.382 121.223 -0.190 0.000 2.287 38 L HA 0.416 nan 4.340 nan 0.000 0.287 38 L C -1.434 175.318 176.870 -0.196 0.000 1.022 38 L CA -0.967 53.642 54.840 -0.386 0.000 0.814 38 L CB 1.922 43.453 42.059 -0.881 0.000 1.217 38 L HN -0.431 7.631 8.230 -0.179 0.061 0.420 39 E N 5.994 126.115 120.200 -0.130 0.000 2.299 39 E HA 0.648 nan 4.350 nan 0.000 0.265 39 E C -1.985 174.499 176.600 -0.194 0.000 0.911 39 E CA -1.332 55.038 56.400 -0.050 0.000 0.789 39 E CB 4.135 33.929 29.700 0.156 0.000 1.246 39 E HN 0.883 9.170 8.360 -0.122 0.000 0.427 40 W N -1.409 119.808 121.300 -0.138 0.000 2.739 40 W HA 0.497 nan 4.660 nan 0.000 0.331 40 W C -1.226 175.118 176.519 -0.293 0.000 1.049 40 W CA -1.048 56.292 57.345 -0.010 0.000 1.234 40 W CB 3.193 32.719 29.460 0.111 0.000 1.404 40 W HN 0.802 8.972 8.180 -0.017 0.000 0.477 41 Y N -0.243 120.380 120.300 0.540 0.000 2.545 41 Y HA 0.714 nan 4.550 nan 0.000 0.348 41 Y C -2.026 174.032 175.900 0.262 0.000 1.002 41 Y CA -1.303 56.993 58.100 0.327 0.000 1.039 41 Y CB 3.832 42.457 38.460 0.275 0.000 1.271 41 Y HN 0.834 9.561 8.280 0.746 0.000 0.467 42 L N 0.795 122.131 121.223 0.187 0.000 2.341 42 L HA 0.693 nan 4.340 nan 0.000 0.278 42 L C -2.400 174.449 176.870 -0.036 0.000 1.005 42 L CA -1.718 53.034 54.840 -0.146 0.000 0.818 42 L CB 3.638 45.482 42.059 -0.357 0.000 1.259 42 L HN 0.567 8.918 8.230 0.201 0.000 0.418 43 Q N 6.041 125.814 119.800 -0.045 0.000 2.347 43 Q HA 0.393 nan 4.340 nan 0.000 0.265 43 Q C -1.417 174.561 176.000 -0.037 0.000 1.024 43 Q CA -1.303 54.502 55.803 0.003 0.000 0.731 43 Q CB 2.311 31.102 28.738 0.089 0.000 1.245 43 Q HN 0.982 9.081 8.270 -0.105 0.108 0.472 44 K N 5.937 126.313 120.400 -0.040 0.000 2.126 44 K HA 0.081 nan 4.320 nan 0.000 0.257 44 K C -0.822 175.776 176.600 -0.004 0.000 1.007 44 K CA -0.783 55.489 56.287 -0.026 0.000 0.928 44 K CB 0.877 33.367 32.500 -0.017 0.000 1.013 44 K HN 0.584 8.814 8.250 -0.034 0.000 0.473 45 S N 0.363 116.068 115.700 0.007 0.000 2.575 45 S HA -0.235 nan 4.470 nan 0.000 0.295 45 S C 1.404 176.009 174.600 0.008 0.000 1.267 45 S CA 2.301 60.509 58.200 0.014 0.000 1.074 45 S CB 0.109 63.321 63.200 0.020 0.000 0.829 45 S HN 0.425 8.740 8.310 0.009 0.000 0.497 46 G N 5.915 114.720 108.800 0.007 0.000 2.198 46 G HA2 -0.355 nan 3.960 nan 0.000 0.260 46 G HA3 -0.355 nan 3.960 nan 0.000 0.260 46 G C -1.619 173.278 174.900 -0.005 0.000 1.025 46 G CA 0.261 45.362 45.100 0.002 0.000 0.769 46 G HN 0.500 8.796 8.290 0.011 0.000 0.507 47 Q N -1.716 118.079 119.800 -0.009 0.000 2.495 47 Q HA 0.311 nan 4.340 nan 0.000 0.287 47 Q C -0.950 175.033 176.000 -0.028 0.000 1.078 47 Q CA -1.599 54.195 55.803 -0.015 0.000 0.793 47 Q CB 3.342 32.075 28.738 -0.009 0.000 1.459 47 Q HN -0.444 7.799 8.270 -0.007 0.023 0.422 48 S N 1.680 117.360 115.700 -0.033 0.000 2.593 48 S HA 0.273 nan 4.470 nan 0.000 0.269 48 S C -1.700 172.869 174.600 -0.052 0.000 1.334 48 S CA -0.896 57.271 58.200 -0.055 0.000 1.015 48 S CB -0.624 62.547 63.200 -0.048 0.000 0.912 48 S HN 0.150 8.446 8.310 -0.024 0.000 0.541 49 P HA 0.164 nan 4.420 nan 0.000 0.274 49 P C -1.936 175.372 177.300 0.013 0.000 1.231 49 P CA -0.284 62.781 63.100 -0.059 0.000 0.790 49 P CB 0.625 32.201 31.700 -0.206 0.000 0.951 50 K N 0.352 120.820 120.400 0.113 0.000 2.464 50 K HA 0.255 nan 4.320 nan 0.000 0.253 50 K C -1.941 174.813 176.600 0.256 0.000 0.933 50 K CA -1.410 54.962 56.287 0.142 0.000 0.801 50 K CB 2.654 35.203 32.500 0.082 0.000 1.271 50 K HN 0.497 8.827 8.250 0.134 0.000 0.430 51 L N 3.625 124.961 121.223 0.188 0.000 2.456 51 L HA 0.153 nan 4.340 nan 0.000 0.272 51 L C -1.409 175.473 176.870 0.020 0.000 1.189 51 L CA 1.027 55.850 54.840 -0.028 0.000 0.846 51 L CB 0.357 42.233 42.059 -0.304 0.000 1.111 51 L HN 0.218 8.506 8.230 0.097 0.000 0.475 52 L N 3.983 125.189 121.223 -0.028 0.000 2.638 52 L HA 0.340 nan 4.340 nan 0.000 0.195 52 L C -0.680 176.282 176.870 0.154 0.000 1.065 52 L CA 1.127 55.998 54.840 0.051 0.000 0.859 52 L CB 2.328 44.388 42.059 0.001 0.000 1.269 52 L HN 0.811 8.927 8.230 -0.190 0.000 0.484 53 I N -4.312 116.353 120.570 0.158 0.000 2.569 53 I HA 0.541 nan 4.170 nan 0.000 0.290 53 I C -2.021 174.212 176.117 0.194 0.000 1.088 53 I CA -2.394 59.030 61.300 0.207 0.000 1.047 53 I CB 2.661 40.839 38.000 0.296 0.000 1.237 53 I HN -0.638 7.630 8.210 0.096 0.000 0.421 54 Y N 4.522 124.872 120.300 0.084 0.000 2.549 54 Y HA 0.358 nan 4.550 nan 0.000 0.339 54 Y C -1.293 174.655 175.900 0.080 0.000 1.053 54 Y CA -2.934 55.201 58.100 0.058 0.000 1.105 54 Y CB 1.825 40.315 38.460 0.050 0.000 1.258 54 Y HN 0.819 8.991 8.280 -0.013 0.100 0.478 55 K N -0.837 119.650 120.400 0.145 0.000 3.490 55 K HA -0.566 nan 4.320 nan 0.000 0.273 55 K C 0.164 176.735 176.600 -0.048 0.000 0.916 55 K CA 1.207 57.494 56.287 0.000 0.000 0.718 55 K CB -2.842 29.659 32.500 0.001 0.000 1.477 55 K HN 0.523 8.926 8.250 0.255 0.000 0.452 56 V N -4.620 115.304 119.914 0.017 0.000 0.489 56 V HA -0.557 nan 4.120 nan 0.000 0.092 56 V C -0.189 176.002 176.094 0.161 0.000 2.367 56 V CA 3.302 65.684 62.300 0.136 0.000 3.630 56 V CB -0.895 31.044 31.823 0.193 0.000 0.914 56 V HN 0.772 8.965 8.190 0.005 0.000 0.957 57 S N -3.471 112.249 115.700 0.035 0.000 2.937 57 S HA 0.071 nan 4.470 nan 0.000 0.252 57 S C -0.552 173.996 174.600 -0.087 0.000 1.022 57 S CA -0.297 57.914 58.200 0.018 0.000 1.079 57 S CB 1.782 65.001 63.200 0.032 0.000 1.035 57 S HN -0.030 8.188 8.310 -0.031 0.074 0.594 58 N N 4.182 122.723 118.700 -0.265 0.000 2.462 58 N HA 0.056 nan 4.740 nan 0.000 0.242 58 N C -1.687 173.652 175.510 -0.285 0.000 1.010 58 N CA -0.171 52.587 53.050 -0.485 0.000 0.939 58 N CB 1.143 38.844 38.487 -1.310 0.000 1.127 58 N HN -0.322 7.892 8.380 -0.276 0.000 0.509 59 R N 5.877 126.359 120.500 -0.029 0.000 2.370 59 R HA -0.017 nan 4.340 nan 0.000 0.309 59 R C -0.183 176.286 176.300 0.281 0.000 1.059 59 R CA 0.212 56.387 56.100 0.125 0.000 0.981 59 R CB 0.433 30.797 30.300 0.107 0.000 0.972 59 R HN 0.206 8.457 8.270 -0.032 0.000 0.437 60 F N 9.061 129.141 119.950 0.216 0.000 2.563 60 F HA -0.090 nan 4.527 nan 0.000 0.363 60 F C -0.509 175.370 175.800 0.132 0.000 1.123 60 F CA -0.940 57.206 58.000 0.243 0.000 1.307 60 F CB 1.226 40.324 39.000 0.163 0.000 1.115 60 F HN 0.413 8.874 8.300 0.449 0.108 0.592 61 S N 5.585 120.959 115.700 -0.545 0.000 2.544 61 S HA -0.178 nan 4.470 nan 0.000 0.290 61 S C 0.491 174.737 174.600 -0.590 0.000 1.276 61 S CA 1.677 59.568 58.200 -0.515 0.000 1.075 61 S CB -0.127 62.795 63.200 -0.462 0.000 0.849 61 S HN 0.460 8.466 8.310 -0.506 0.000 0.494 62 G N 5.100 113.749 108.800 -0.252 0.000 2.238 62 G HA2 -0.338 nan 3.960 nan 0.000 0.217 62 G HA3 -0.338 nan 3.960 nan 0.000 0.217 62 G C -0.962 173.902 174.900 -0.059 0.000 0.996 62 G CA -0.270 44.737 45.100 -0.156 0.000 0.632 62 G HN 0.041 8.235 8.290 -0.160 0.000 0.503 63 V N 4.186 124.080 119.914 -0.034 0.000 2.508 63 V HA 0.199 nan 4.120 nan 0.000 0.281 63 V C -1.747 174.395 176.094 0.081 0.000 1.041 63 V CA -2.281 60.024 62.300 0.007 0.000 1.016 63 V CB -0.037 31.797 31.823 0.019 0.000 0.984 63 V HN -0.484 7.592 8.190 -0.068 0.073 0.478 64 P HA 0.035 nan 4.420 nan 0.000 0.267 64 P C -0.353 177.085 177.300 0.230 0.000 1.200 64 P CA -0.013 63.208 63.100 0.200 0.000 0.772 64 P CB 0.633 32.496 31.700 0.271 0.000 0.855 65 D N 1.612 122.091 120.400 0.131 0.000 2.350 65 D HA -0.252 nan 4.640 nan 0.000 0.216 65 D C 1.246 177.596 176.300 0.084 0.000 0.968 65 D CA 2.236 56.297 54.000 0.101 0.000 0.894 65 D CB -0.378 40.454 40.800 0.053 0.000 0.909 65 D HN 0.214 8.642 8.370 0.096 0.000 0.520 66 R N -2.129 118.414 120.500 0.072 0.000 2.159 66 R HA -0.236 nan 4.340 nan 0.000 0.237 66 R C 0.273 176.463 176.300 -0.183 0.000 1.131 66 R CA 1.809 57.857 56.100 -0.087 0.000 0.982 66 R CB -0.062 30.121 30.300 -0.194 0.000 0.868 66 R HN -0.224 8.054 8.270 0.119 0.064 0.453 67 F N -1.195 118.745 119.950 -0.017 0.000 2.396 67 F HA 0.172 nan 4.527 nan 0.000 0.343 67 F C -1.578 174.196 175.800 -0.042 0.000 1.104 67 F CA 0.584 58.561 58.000 -0.039 0.000 1.161 67 F CB 0.840 39.845 39.000 0.008 0.000 1.146 67 F HN -0.653 7.856 8.300 0.394 0.027 0.522 68 S N 0.191 115.936 115.700 0.076 0.000 2.543 68 S HA 0.174 nan 4.470 nan 0.000 0.273 68 S C -1.552 173.037 174.600 -0.018 0.000 1.152 68 S CA -0.664 57.556 58.200 0.034 0.000 0.910 68 S CB 2.944 66.148 63.200 0.006 0.000 1.105 68 S HN 0.697 9.009 8.310 0.002 0.000 0.465 69 G N 0.258 109.083 108.800 0.041 0.000 2.400 69 G HA2 0.677 nan 3.960 nan 0.000 0.333 69 G HA3 0.677 nan 3.960 nan 0.000 0.333 69 G C -1.990 172.999 174.900 0.149 0.000 1.143 69 G CA -1.368 43.797 45.100 0.107 0.000 0.914 69 G HN 0.195 8.525 8.290 0.066 0.000 0.480 70 S N 2.140 117.965 115.700 0.209 0.000 2.819 70 S HA 0.439 nan 4.470 nan 0.000 0.299 70 S C -1.167 173.574 174.600 0.235 0.000 1.192 70 S CA -1.516 56.782 58.200 0.164 0.000 0.847 70 S CB 2.149 65.393 63.200 0.073 0.000 1.224 70 S HN 0.598 9.069 8.310 0.269 0.000 0.537 71 G N -1.681 107.166 108.800 0.078 0.000 2.357 71 G HA2 -0.129 nan 3.960 nan 0.000 0.643 71 G HA3 -0.129 nan 3.960 nan 0.000 0.643 71 G C -1.736 172.986 174.900 -0.297 0.000 1.358 71 G CA 0.015 45.039 45.100 -0.127 0.000 0.986 71 G HN -0.176 8.136 8.290 0.037 0.000 0.620 72 S N 0.790 116.114 115.700 -0.627 0.000 2.584 72 S HA 0.228 nan 4.470 nan 0.000 0.280 72 S C 0.268 174.593 174.600 -0.458 0.000 1.162 72 S CA 0.138 58.085 58.200 -0.423 0.000 0.951 72 S CB 2.189 65.277 63.200 -0.187 0.000 1.108 72 S HN 0.521 8.258 8.310 -0.790 0.099 0.464 73 G N 5.884 114.525 108.800 -0.265 0.000 5.260 73 G HA2 -0.515 nan 3.960 nan 0.000 0.276 73 G HA3 -0.515 nan 3.960 nan 0.000 0.276 73 G C 0.346 175.225 174.900 -0.035 0.000 1.357 73 G CA 2.358 47.401 45.100 -0.096 0.000 1.008 73 G HN 0.533 8.736 8.290 -0.145 0.000 0.777 74 T N -1.690 112.793 114.554 -0.117 0.000 2.958 74 T HA 0.257 nan 4.350 nan 0.000 0.256 74 T C -1.216 173.550 174.700 0.109 0.000 0.983 74 T CA -0.080 62.090 62.100 0.117 0.000 0.924 74 T CB 1.859 70.777 68.868 0.084 0.000 1.136 74 T HN -0.055 8.010 8.240 -0.207 0.050 0.506 75 D N 3.013 123.229 120.400 -0.307 0.000 2.502 75 D HA 0.731 nan 4.640 nan 0.000 0.249 75 D C -2.239 173.782 176.300 -0.465 0.000 1.092 75 D CA 0.178 54.068 54.000 -0.183 0.000 0.839 75 D CB 2.922 43.667 40.800 -0.092 0.000 1.264 75 D HN -0.536 7.537 8.370 -0.495 0.000 0.511 76 F N 2.516 122.594 119.950 0.214 0.000 2.577 76 F HA 0.708 nan 4.527 nan 0.000 0.318 76 F C -0.783 175.238 175.800 0.368 0.000 1.065 76 F CA -1.586 56.587 58.000 0.289 0.000 0.929 76 F CB 4.649 43.849 39.000 0.334 0.000 1.237 76 F HN 0.834 9.274 8.300 0.400 0.100 0.468 77 T N 2.966 117.836 114.554 0.525 0.000 2.952 77 T HA 0.643 nan 4.350 nan 0.000 0.305 77 T C -2.427 172.297 174.700 0.039 0.000 1.064 77 T CA 0.097 62.366 62.100 0.283 0.000 1.008 77 T CB 2.625 71.554 68.868 0.103 0.000 1.078 77 T HN 0.648 9.090 8.240 0.520 0.110 0.459 78 L N 5.749 126.711 121.223 -0.435 0.000 2.287 78 L HA 0.734 nan 4.340 nan 0.000 0.287 78 L C -2.423 174.180 176.870 -0.445 0.000 1.022 78 L CA -1.292 53.063 54.840 -0.807 0.000 0.814 78 L CB 2.473 43.487 42.059 -1.741 0.000 1.217 78 L HN 0.879 8.883 8.230 -0.377 0.000 0.420 79 K N 7.265 127.487 120.400 -0.297 0.000 2.270 79 K HA 0.765 nan 4.320 nan 0.000 0.255 79 K C -1.483 174.938 176.600 -0.299 0.000 0.936 79 K CA -1.193 54.946 56.287 -0.247 0.000 0.809 79 K CB 3.014 35.420 32.500 -0.157 0.000 1.131 79 K HN 0.952 9.054 8.250 -0.248 0.000 0.427 80 I N 4.095 124.443 120.570 -0.370 0.000 2.448 80 I HA 0.408 nan 4.170 nan 0.000 0.281 80 I C -1.406 174.493 176.117 -0.363 0.000 1.027 80 I CA -1.474 59.499 61.300 -0.546 0.000 1.111 80 I CB 1.482 39.065 38.000 -0.695 0.000 1.236 80 I HN 0.786 8.805 8.210 -0.318 0.000 0.452 81 S N 7.261 122.782 115.700 -0.299 0.000 2.610 81 S HA 0.294 nan 4.470 nan 0.000 0.273 81 S C -0.593 173.897 174.600 -0.182 0.000 1.274 81 S CA -0.700 57.385 58.200 -0.192 0.000 1.023 81 S CB 1.189 64.307 63.200 -0.136 0.000 0.962 81 S HN 0.368 8.486 8.310 -0.321 0.000 0.523 82 R N -4.022 116.402 120.500 -0.126 0.000 3.188 82 R HA -0.447 nan 4.340 nan 0.000 0.247 82 R C -0.251 175.986 176.300 -0.105 0.000 0.918 82 R CA 0.506 56.549 56.100 -0.095 0.000 0.629 82 R CB -2.631 27.627 30.300 -0.071 0.000 1.087 82 R HN 0.294 8.498 8.270 -0.110 0.000 0.462 83 V N 0.543 120.387 119.914 -0.116 0.000 2.644 83 V HA -0.228 nan 4.120 nan 0.000 0.305 83 V C -0.138 175.933 176.094 -0.039 0.000 1.053 83 V CA 2.222 64.463 62.300 -0.098 0.000 1.186 83 V CB -0.213 31.562 31.823 -0.081 0.000 0.895 83 V HN 0.234 8.248 8.190 -0.117 0.105 0.490 84 E N 6.249 126.446 120.200 -0.005 0.000 2.378 84 E HA 0.306 nan 4.350 nan 0.000 0.265 84 E C 0.157 176.787 176.600 0.050 0.000 0.932 84 E CA -1.849 54.563 56.400 0.021 0.000 0.795 84 E CB 2.447 32.163 29.700 0.027 0.000 1.296 84 E HN 0.039 8.726 8.360 -0.001 -0.327 0.438 85 A N 1.012 123.857 122.820 0.042 0.000 1.927 85 A HA -0.306 nan 4.320 nan 0.000 0.220 85 A C 2.232 179.859 177.584 0.071 0.000 1.185 85 A CA 3.435 55.500 52.037 0.047 0.000 0.639 85 A CB -1.033 17.985 19.000 0.030 0.000 0.820 85 A HN 0.652 8.819 8.150 0.029 0.000 0.451 86 E N -2.609 117.640 120.200 0.082 0.000 2.267 86 E HA -0.248 nan 4.350 nan 0.000 0.197 86 E C 2.463 179.155 176.600 0.154 0.000 0.998 86 E CA 2.509 58.970 56.400 0.102 0.000 0.830 86 E CB -0.857 28.907 29.700 0.106 0.000 0.751 86 E HN 0.435 8.826 8.360 0.073 0.013 0.491 87 D N -0.751 119.771 120.400 0.204 0.000 2.347 87 D HA -0.058 nan 4.640 nan 0.000 0.215 87 D C 0.192 176.677 176.300 0.307 0.000 0.976 87 D CA 0.738 54.942 54.000 0.341 0.000 0.884 87 D CB 0.029 41.023 40.800 0.323 0.000 0.915 87 D HN -0.126 8.186 8.370 0.161 0.154 0.526 88 L N -0.330 121.002 121.223 0.182 0.000 2.455 88 L HA -0.264 nan 4.340 nan 0.000 0.272 88 L C -0.594 176.338 176.870 0.103 0.000 1.174 88 L CA 1.006 55.939 54.840 0.155 0.000 0.869 88 L CB -0.353 41.765 42.059 0.099 0.000 1.130 88 L HN -0.631 7.525 8.230 0.140 0.158 0.474 89 G N 0.070 108.931 108.800 0.101 0.000 2.351 89 G HA2 -0.002 nan 3.960 nan 0.000 0.279 89 G HA3 -0.002 nan 3.960 nan 0.000 0.279 89 G C -2.965 171.923 174.900 -0.020 0.000 1.297 89 G CA -0.208 44.891 45.100 -0.002 0.000 0.886 89 G HN -0.746 7.650 8.290 0.177 0.000 0.493 90 V N 1.009 120.852 119.914 -0.117 0.000 2.370 90 V HA 0.664 nan 4.120 nan 0.000 0.283 90 V C -0.887 175.053 176.094 -0.257 0.000 1.023 90 V CA -1.230 60.983 62.300 -0.143 0.000 0.857 90 V CB 0.632 32.341 31.823 -0.190 0.000 0.985 90 V HN 0.214 8.335 8.190 -0.116 0.000 0.443 91 Y N 6.698 126.949 120.300 -0.082 0.000 2.323 91 Y HA 0.527 nan 4.550 nan 0.000 0.331 91 Y C -0.953 174.967 175.900 0.033 0.000 1.092 91 Y CA -1.607 56.551 58.100 0.097 0.000 1.150 91 Y CB 1.935 40.497 38.460 0.170 0.000 1.200 91 Y HN 0.682 8.991 8.280 0.228 0.108 0.472 92 Y N -0.095 120.533 120.300 0.547 0.000 2.442 92 Y HA 0.338 nan 4.550 nan 0.000 0.344 92 Y C -1.360 174.877 175.900 0.562 0.000 0.976 92 Y CA -1.369 57.035 58.100 0.506 0.000 1.040 92 Y CB 3.871 42.588 38.460 0.428 0.000 1.228 92 Y HN 0.772 9.488 8.280 0.727 0.000 0.451 93 c N 0.097 118.923 118.600 0.377 0.000 2.398 93 c HA 0.956 nan 4.570 nan 0.000 0.364 93 c C -1.843 172.346 174.090 0.165 0.000 1.219 93 c CA -3.748 52.411 56.329 -0.284 0.000 2.312 93 c CB 1.727 43.586 42.510 -1.085 0.000 2.428 93 c HN 0.661 9.116 8.230 0.375 0.000 0.564 94 F N 1.599 121.486 119.950 -0.106 0.000 2.641 94 F HA 0.648 nan 4.527 nan 0.000 0.308 94 F C -3.438 172.278 175.800 -0.141 0.000 1.105 94 F CA -0.881 57.054 58.000 -0.109 0.000 0.964 94 F CB 4.297 43.218 39.000 -0.133 0.000 1.294 94 F HN 0.758 8.994 8.300 -0.106 0.000 0.442 95 Q N 3.182 122.178 119.800 -1.341 0.000 2.284 95 Q HA 0.522 nan 4.340 nan 0.000 0.269 95 Q C -1.868 173.362 176.000 -1.283 0.000 1.026 95 Q CA -1.417 53.812 55.803 -0.957 0.000 0.831 95 Q CB 2.743 31.182 28.738 -0.499 0.000 1.322 95 Q HN 0.304 7.605 8.270 -1.615 0.000 0.419 96 G N 0.738 109.090 108.800 -0.748 0.000 3.993 96 G HA2 0.341 nan 3.960 nan 0.000 0.294 96 G HA3 0.341 nan 3.960 nan 0.000 0.294 96 G C -0.290 174.515 174.900 -0.159 0.000 1.043 96 G CA -0.255 44.621 45.100 -0.373 0.000 0.839 96 G HN 0.763 8.820 8.290 -0.387 0.000 0.516 97 S N 1.565 117.202 115.700 -0.105 0.000 2.497 97 S HA 0.031 nan 4.470 nan 0.000 0.218 97 S C 0.197 174.702 174.600 -0.159 0.000 1.023 97 S CA 1.298 59.474 58.200 -0.040 0.000 0.913 97 S CB 1.228 64.527 63.200 0.164 0.000 0.800 97 S HN -0.354 8.014 8.310 -0.130 -0.136 0.505 98 H N 1.155 120.154 119.070 -0.118 0.000 2.690 98 H HA 0.113 nan 4.556 nan 0.000 0.368 98 H C -1.294 173.988 175.328 -0.076 0.000 1.150 98 H CA -0.090 55.908 56.048 -0.084 0.000 1.174 98 H CB 3.219 32.926 29.762 -0.092 0.000 1.684 98 H HN -0.208 8.450 8.280 0.069 -0.337 0.538 99 V N 4.411 124.353 119.914 0.047 0.000 2.530 99 V HA 0.037 nan 4.120 nan 0.000 0.282 99 V C -1.401 174.722 176.094 0.049 0.000 1.048 99 V CA -2.445 59.869 62.300 0.023 0.000 0.997 99 V CB -0.105 31.721 31.823 0.005 0.000 0.987 99 V HN 0.431 8.640 8.190 0.031 0.000 0.477 100 P HA 0.234 nan 4.420 nan 0.000 0.282 100 P C -1.923 175.364 177.300 -0.021 0.000 1.262 100 P CA -0.601 62.505 63.100 0.011 0.000 0.773 100 P CB 0.684 32.396 31.700 0.019 0.000 0.879 101 R N 2.069 122.538 120.500 -0.052 0.000 2.442 101 R HA 0.050 nan 4.340 nan 0.000 0.291 101 R C -0.549 175.667 176.300 -0.138 0.000 1.069 101 R CA 0.290 56.303 56.100 -0.145 0.000 1.022 101 R CB 0.472 30.709 30.300 -0.105 0.000 0.976 101 R HN 0.105 8.355 8.270 -0.035 0.000 0.443 102 T N 4.713 119.085 114.554 -0.304 0.000 2.774 102 T HA 0.247 nan 4.350 nan 0.000 0.325 102 T C -2.148 172.454 174.700 -0.163 0.000 1.753 102 T CA -0.056 61.972 62.100 -0.121 0.000 1.024 102 T CB 2.422 71.287 68.868 -0.004 0.000 1.628 102 T HN 0.332 8.205 8.240 -0.612 0.000 0.497 103 F N 0.992 121.073 119.950 0.219 0.000 2.378 103 F HA 0.664 nan 4.527 nan 0.000 0.325 103 F C 0.399 176.309 175.800 0.183 0.000 1.097 103 F CA -0.972 57.184 58.000 0.261 0.000 1.079 103 F CB 1.532 40.573 39.000 0.069 0.000 1.240 103 F HN 0.112 8.619 8.300 0.345 0.000 0.519 104 G N -0.482 108.591 108.800 0.456 0.000 2.621 104 G HA2 0.031 nan 3.960 nan 0.000 0.271 104 G HA3 0.031 nan 3.960 nan 0.000 0.271 104 G C -0.516 174.613 174.900 0.382 0.000 1.236 104 G CA -1.066 44.210 45.100 0.293 0.000 0.958 104 G HN 0.069 8.707 8.290 0.581 0.000 0.512 105 G N -1.945 106.991 108.800 0.227 0.000 2.559 105 G HA2 -0.172 nan 3.960 nan 0.000 0.216 105 G HA3 -0.172 nan 3.960 nan 0.000 0.216 105 G C -0.350 174.655 174.900 0.176 0.000 1.126 105 G CA -0.039 45.180 45.100 0.198 0.000 0.778 105 G HN 0.312 8.693 8.290 0.152 0.000 0.543 106 G N -1.478 107.383 108.800 0.102 0.000 2.705 106 G HA2 -0.306 nan 3.960 nan 0.000 0.686 106 G HA3 -0.306 nan 3.960 nan 0.000 0.686 106 G C -1.373 173.462 174.900 -0.108 0.000 1.285 106 G CA -0.503 44.406 45.100 -0.318 0.000 0.800 106 G HN -0.660 7.694 8.290 0.208 0.060 0.611 107 T N 2.583 117.086 114.554 -0.085 0.000 2.930 107 T HA 0.174 nan 4.350 nan 0.000 0.313 107 T C -1.343 173.400 174.700 0.073 0.000 1.019 107 T CA -0.070 62.053 62.100 0.039 0.000 1.004 107 T CB 2.098 71.035 68.868 0.115 0.000 0.987 107 T HN 0.274 8.407 8.240 -0.179 0.000 0.456 108 K N 8.451 128.879 120.400 0.046 0.000 2.310 108 K HA 0.361 nan 4.320 nan 0.000 0.290 108 K C -1.369 175.307 176.600 0.126 0.000 1.077 108 K CA -0.640 55.695 56.287 0.081 0.000 0.922 108 K CB 0.872 33.406 32.500 0.057 0.000 1.057 108 K HN 0.631 8.894 8.250 0.023 0.000 0.479 109 L N 8.808 130.147 121.223 0.194 0.000 2.418 109 L HA 0.071 nan 4.340 nan 0.000 0.274 109 L C -1.676 175.282 176.870 0.146 0.000 1.135 109 L CA 0.521 55.464 54.840 0.172 0.000 0.870 109 L CB 0.323 42.542 42.059 0.267 0.000 1.154 109 L HN 0.522 8.905 8.230 0.256 0.000 0.462 110 E N 5.730 126.011 120.200 0.135 0.000 2.378 110 E HA 0.545 nan 4.350 nan 0.000 0.265 110 E C -1.378 175.304 176.600 0.137 0.000 0.932 110 E CA -2.321 54.173 56.400 0.157 0.000 0.795 110 E CB 4.190 34.034 29.700 0.239 0.000 1.296 110 E HN 0.417 8.743 8.360 0.120 0.106 0.438 111 I N 0.471 121.116 120.570 0.125 0.000 2.365 111 I HA 0.234 nan 4.170 nan 0.000 0.291 111 I C -0.579 175.585 176.117 0.080 0.000 1.004 111 I CA -2.004 59.338 61.300 0.070 0.000 1.311 111 I CB -0.100 37.905 38.000 0.008 0.000 1.401 111 I HN 0.377 9.025 8.210 0.128 -0.361 0.491 112 K N 9.339 129.760 120.400 0.035 0.000 2.322 112 K HA -0.083 nan 4.320 nan 0.000 0.283 112 K C -1.690 174.786 176.600 -0.207 0.000 1.042 112 K CA 0.818 57.100 56.287 -0.008 0.000 0.958 112 K CB 0.699 33.216 32.500 0.029 0.000 0.984 112 K HN 0.593 8.767 8.250 0.029 0.093 0.473 113 R N 0.405 120.599 120.500 -0.511 0.000 2.766 113 R HA 0.205 nan 4.340 nan 0.000 0.270 113 R C -1.908 174.124 176.300 -0.448 0.000 1.035 113 R CA -1.232 54.575 56.100 -0.489 0.000 0.911 113 R CB 1.253 31.231 30.300 -0.538 0.000 1.243 113 R HN -0.191 7.627 8.270 -0.752 0.000 0.460 114 A N -0.387 122.306 122.820 -0.211 0.000 2.445 114 A HA 0.116 nan 4.320 nan 0.000 0.242 114 A C -1.244 176.395 177.584 0.090 0.000 1.075 114 A CA 0.719 52.734 52.037 -0.036 0.000 0.777 114 A CB 0.104 19.099 19.000 -0.008 0.000 1.013 114 A HN 0.398 8.435 8.150 -0.188 0.000 0.493 115 D N 0.701 121.235 120.400 0.223 0.000 2.488 115 D HA -0.058 nan 4.640 nan 0.000 0.238 115 D C -1.377 175.088 176.300 0.275 0.000 1.138 115 D CA 1.205 55.413 54.000 0.346 0.000 0.873 115 D CB 0.383 41.329 40.800 0.243 0.000 1.183 115 D HN -0.124 8.346 8.370 0.168 0.000 0.458 116 A N 2.643 125.678 122.820 0.357 0.000 2.408 116 A HA 0.353 nan 4.320 nan 0.000 0.295 116 A C -1.905 175.844 177.584 0.275 0.000 1.040 116 A CA -0.794 51.400 52.037 0.262 0.000 0.707 116 A CB 3.486 22.617 19.000 0.219 0.000 1.235 116 A HN 0.764 9.091 8.150 0.493 0.119 0.418 117 A N 3.220 126.157 122.820 0.196 0.000 2.386 117 A HA 0.307 nan 4.320 nan 0.000 0.248 117 A C -1.956 175.676 177.584 0.080 0.000 1.082 117 A CA -2.547 49.569 52.037 0.130 0.000 0.789 117 A CB -0.863 18.205 19.000 0.114 0.000 1.025 117 A HN 0.193 8.443 8.150 0.166 0.000 0.490 118 P HA 0.078 nan 4.420 nan 0.000 0.276 118 P C -1.467 175.879 177.300 0.076 0.000 1.244 118 P CA -0.796 62.359 63.100 0.092 0.000 0.801 118 P CB 1.021 32.690 31.700 -0.051 0.000 1.006 119 T N 4.185 118.809 114.554 0.116 0.000 2.753 119 T HA 0.260 nan 4.350 nan 0.000 0.297 119 T C -0.857 173.907 174.700 0.107 0.000 0.981 119 T CA 0.142 62.297 62.100 0.091 0.000 0.956 119 T CB 0.479 69.402 68.868 0.092 0.000 0.936 119 T HN 0.187 8.417 8.240 0.167 0.110 0.463 120 V N 7.851 127.803 119.914 0.063 0.000 2.472 120 V HA 0.590 nan 4.120 nan 0.000 0.290 120 V C -0.881 175.241 176.094 0.046 0.000 1.037 120 V CA -0.996 61.334 62.300 0.051 0.000 0.908 120 V CB 1.416 33.224 31.823 -0.025 0.000 0.985 120 V HN 0.488 8.701 8.190 0.039 0.000 0.454 121 S N 5.797 121.548 115.700 0.085 0.000 2.619 121 S HA 0.314 nan 4.470 nan 0.000 0.280 121 S C -2.184 172.311 174.600 -0.175 0.000 1.150 121 S CA -0.573 57.606 58.200 -0.036 0.000 0.978 121 S CB 3.223 66.523 63.200 0.167 0.000 1.041 121 S HN 0.601 9.005 8.310 0.156 0.000 0.485 122 I N 4.087 124.415 120.570 -0.403 0.000 2.525 122 I HA 0.802 nan 4.170 nan 0.000 0.301 122 I C -1.779 173.926 176.117 -0.688 0.000 0.992 122 I CA -1.746 59.389 61.300 -0.274 0.000 1.162 122 I CB 2.948 40.944 38.000 -0.006 0.000 1.332 122 I HN 0.088 8.073 8.210 -0.375 0.000 0.458 123 F N 4.671 124.626 119.950 0.009 0.000 2.557 123 F HA 0.520 nan 4.527 nan 0.000 0.316 123 F C -2.237 173.392 175.800 -0.284 0.000 1.141 123 F CA -3.132 54.791 58.000 -0.128 0.000 0.922 123 F CB 2.322 41.256 39.000 -0.109 0.000 1.194 123 F HN 0.716 9.053 8.300 0.207 0.087 0.443 124 P HA 0.387 nan 4.420 nan 0.000 0.274 124 P C -2.408 174.660 177.300 -0.388 0.000 1.256 124 P CA -1.841 60.735 63.100 -0.873 0.000 0.795 124 P CB -0.680 30.290 31.700 -1.217 0.000 1.038 125 P HA 0.078 nan 4.420 nan 0.000 0.271 125 P C -1.351 175.814 177.300 -0.226 0.000 1.216 125 P CA -0.161 62.723 63.100 -0.359 0.000 0.776 125 P CB 0.455 31.790 31.700 -0.609 0.000 0.881 126 S N 4.186 119.792 115.700 -0.157 0.000 2.617 126 S HA 0.161 nan 4.470 nan 0.000 0.269 126 S C 1.397 175.950 174.600 -0.078 0.000 1.292 126 S CA -0.864 57.278 58.200 -0.097 0.000 1.010 126 S CB 1.934 65.088 63.200 -0.076 0.000 0.944 126 S HN 0.220 8.434 8.310 -0.159 0.000 0.536 127 S N 2.792 118.465 115.700 -0.045 0.000 2.402 127 S HA -0.232 nan 4.470 nan 0.000 0.229 127 S C 1.738 176.320 174.600 -0.029 0.000 1.021 127 S CA 3.034 61.218 58.200 -0.025 0.000 0.974 127 S CB -0.607 62.588 63.200 -0.009 0.000 0.800 127 S HN 0.631 8.918 8.310 -0.038 0.000 0.484 128 E N 1.471 121.650 120.200 -0.035 0.000 2.051 128 E HA -0.312 nan 4.350 nan 0.000 0.192 128 E C 2.150 178.725 176.600 -0.042 0.000 0.991 128 E CA 2.958 59.338 56.400 -0.033 0.000 0.799 128 E CB -1.296 28.384 29.700 -0.032 0.000 0.748 128 E HN 0.380 8.695 8.360 -0.038 0.022 0.449 129 Q N 0.460 120.224 119.800 -0.061 0.000 2.079 129 Q HA -0.228 nan 4.340 nan 0.000 0.200 129 Q C 2.750 178.710 176.000 -0.067 0.000 0.974 129 Q CA 2.651 58.411 55.803 -0.072 0.000 0.840 129 Q CB 0.079 28.756 28.738 -0.102 0.000 0.898 129 Q HN -0.648 7.580 8.270 -0.069 0.000 0.430 130 L N -1.007 120.174 121.223 -0.070 0.000 2.012 130 L HA -0.435 nan 4.340 nan 0.000 0.210 130 L C 2.618 179.480 176.870 -0.013 0.000 1.073 130 L CA 3.133 57.947 54.840 -0.042 0.000 0.748 130 L CB -0.230 41.819 42.059 -0.016 0.000 0.891 130 L HN -0.043 8.140 8.230 -0.079 0.000 0.431 131 T N 0.499 115.046 114.554 -0.012 0.000 2.803 131 T HA -0.240 nan 4.350 nan 0.000 0.269 131 T C 1.178 175.873 174.700 -0.008 0.000 1.052 131 T CA 3.759 65.856 62.100 -0.005 0.000 1.136 131 T CB -0.449 68.415 68.868 -0.006 0.000 0.864 131 T HN 0.178 8.407 8.240 -0.018 0.000 0.467 132 S N 0.113 115.802 115.700 -0.018 0.000 2.603 132 S HA 0.021 nan 4.470 nan 0.000 0.220 132 S C 0.741 175.332 174.600 -0.015 0.000 0.967 132 S CA 0.061 58.250 58.200 -0.017 0.000 0.920 132 S CB 0.213 63.399 63.200 -0.024 0.000 0.773 132 S HN -0.444 7.723 8.310 -0.025 0.128 0.529 133 G N 0.253 109.046 108.800 -0.012 0.000 2.157 133 G HA2 -0.337 nan 3.960 nan 0.000 0.248 133 G HA3 -0.337 nan 3.960 nan 0.000 0.248 133 G C -0.996 173.895 174.900 -0.014 0.000 0.979 133 G CA -0.148 44.950 45.100 -0.004 0.000 0.650 133 G HN 0.226 8.293 8.290 -0.010 0.217 0.529 134 G N -0.922 107.855 108.800 -0.038 0.000 2.569 134 G HA2 0.855 nan 3.960 nan 0.000 0.300 134 G HA3 0.855 nan 3.960 nan 0.000 0.300 134 G C -2.554 172.277 174.900 -0.116 0.000 1.269 134 G CA -1.281 43.782 45.100 -0.061 0.000 0.959 134 G HN -0.625 7.639 8.290 -0.044 0.000 0.478 135 A N 0.477 123.202 122.820 -0.159 0.000 2.530 135 A HA 0.342 nan 4.320 nan 0.000 0.279 135 A C -1.831 175.573 177.584 -0.299 0.000 1.109 135 A CA -0.334 51.514 52.037 -0.316 0.000 0.763 135 A CB 1.582 20.306 19.000 -0.460 0.000 1.257 135 A HN 0.773 8.850 8.150 -0.121 0.000 0.424 136 S N 3.320 118.854 115.700 -0.277 0.000 2.451 136 S HA 0.778 nan 4.470 nan 0.000 0.301 136 S C -0.667 173.789 174.600 -0.240 0.000 1.116 136 S CA -1.216 56.840 58.200 -0.239 0.000 1.093 136 S CB 1.504 64.598 63.200 -0.176 0.000 1.017 136 S HN 0.070 8.532 8.310 -0.265 -0.311 0.482 137 V N 5.691 125.465 119.914 -0.233 0.000 2.417 137 V HA 0.331 nan 4.120 nan 0.000 0.291 137 V C -1.461 174.650 176.094 0.028 0.000 1.024 137 V CA -0.952 61.306 62.300 -0.069 0.000 0.861 137 V CB 1.467 33.312 31.823 0.038 0.000 0.985 137 V HN 0.969 8.863 8.190 -0.314 0.108 0.436 138 V N 5.963 125.968 119.914 0.151 0.000 2.581 138 V HA 0.712 nan 4.120 nan 0.000 0.303 138 V C -2.159 174.061 176.094 0.210 0.000 1.041 138 V CA -2.076 60.283 62.300 0.099 0.000 0.907 138 V CB 2.739 34.444 31.823 -0.196 0.000 0.994 138 V HN 0.291 8.576 8.190 0.158 0.000 0.442 139 c N 5.309 123.955 118.600 0.076 0.000 2.446 139 c HA 0.748 nan 4.570 nan 0.000 0.329 139 c C -1.775 172.251 174.090 -0.106 0.000 1.166 139 c CA -2.011 54.315 56.329 -0.005 0.000 1.341 139 c CB 1.091 43.540 42.510 -0.102 0.000 1.970 139 c HN 0.522 8.780 8.230 0.048 0.000 0.452 140 F N 7.483 127.561 119.950 0.215 0.000 2.422 140 F HA 0.800 nan 4.527 nan 0.000 0.333 140 F C -1.408 174.456 175.800 0.106 0.000 1.095 140 F CA -2.090 56.003 58.000 0.155 0.000 1.038 140 F CB 2.880 41.996 39.000 0.193 0.000 1.156 140 F HN 0.926 9.363 8.300 0.229 0.000 0.483 141 L N 2.167 123.579 121.223 0.315 0.000 2.454 141 L HA 0.307 nan 4.340 nan 0.000 0.258 141 L C -1.718 175.392 176.870 0.400 0.000 1.025 141 L CA -0.457 54.516 54.840 0.221 0.000 0.901 141 L CB 0.148 42.235 42.059 0.047 0.000 1.210 141 L HN 0.962 9.412 8.230 0.366 0.000 0.457 142 N N 3.846 122.734 118.700 0.312 0.000 2.487 142 N HA 0.299 nan 4.740 nan 0.000 0.292 142 N C -0.565 175.067 175.510 0.204 0.000 1.108 142 N CA -0.666 52.525 53.050 0.236 0.000 0.956 142 N CB 1.706 40.261 38.487 0.114 0.000 1.176 142 N HN 0.823 9.251 8.380 0.250 0.102 0.484 143 N N -0.408 118.322 118.700 0.051 0.000 2.688 143 N HA -0.481 nan 4.740 nan 0.000 0.258 143 N C -1.347 174.200 175.510 0.061 0.000 1.016 143 N CA 1.585 54.626 53.050 -0.015 0.000 0.747 143 N CB -1.731 36.765 38.487 0.015 0.000 0.895 143 N HN 0.227 8.604 8.380 -0.004 0.000 0.543 144 F N -6.251 113.760 119.950 0.103 0.000 2.541 144 F HA 0.531 nan 4.527 nan 0.000 0.331 144 F C -2.209 173.762 175.800 0.285 0.000 1.057 144 F CA -2.467 55.562 58.000 0.050 0.000 0.975 144 F CB 2.330 41.160 39.000 -0.283 0.000 1.246 144 F HN -0.104 7.787 8.300 -0.682 0.000 0.484 145 Y N -0.525 120.030 120.300 0.424 0.000 2.436 145 Y HA 0.413 nan 4.550 nan 0.000 0.327 145 Y C -2.792 173.408 175.900 0.501 0.000 1.138 145 Y CA -1.825 56.531 58.100 0.426 0.000 1.042 145 Y CB 3.551 42.166 38.460 0.260 0.000 1.302 145 Y HN 0.838 9.360 8.280 0.580 0.106 0.439 146 P HA 0.055 nan 4.420 nan 0.000 0.277 146 P C -1.144 176.072 177.300 -0.140 0.000 1.276 146 P CA -0.745 61.846 63.100 -0.848 0.000 0.788 146 P CB 1.206 32.518 31.700 -0.647 0.000 1.114 147 K N -3.359 116.745 120.400 -0.493 0.000 2.209 147 K HA -0.190 nan 4.320 nan 0.000 0.204 147 K C -0.520 176.122 176.600 0.071 0.000 1.048 147 K CA 1.478 57.520 56.287 -0.409 0.000 0.940 147 K CB -0.341 31.486 32.500 -1.122 0.000 0.729 147 K HN 0.203 8.014 8.250 -0.731 0.000 0.451 148 D N 0.547 120.933 120.400 -0.023 0.000 2.390 148 D HA -0.090 nan 4.640 nan 0.000 0.249 148 D C -1.440 174.903 176.300 0.072 0.000 1.144 148 D CA 1.308 55.303 54.000 -0.010 0.000 0.880 148 D CB 0.346 41.092 40.800 -0.089 0.000 1.182 148 D HN -0.326 7.936 8.370 -0.125 0.033 0.451 149 I N 0.421 121.016 120.570 0.043 0.000 2.908 149 I HA 0.265 nan 4.170 nan 0.000 0.300 149 I C -2.446 173.680 176.117 0.015 0.000 1.385 149 I CA -1.331 59.959 61.300 -0.015 0.000 1.004 149 I CB 3.881 41.668 38.000 -0.355 0.000 1.309 149 I HN -0.014 8.225 8.210 0.049 0.000 0.449 150 N N 6.280 124.973 118.700 -0.013 0.000 2.296 150 N HA 0.380 nan 4.740 nan 0.000 0.294 150 N C -2.549 172.944 175.510 -0.028 0.000 1.033 150 N CA -0.879 52.178 53.050 0.011 0.000 0.839 150 N CB 3.141 41.629 38.487 0.002 0.000 1.395 150 N HN 0.005 8.363 8.380 -0.037 0.000 0.479 151 V N 1.449 121.357 119.914 -0.010 0.000 2.555 151 V HA 0.510 nan 4.120 nan 0.000 0.302 151 V C -1.448 174.608 176.094 -0.065 0.000 1.038 151 V CA -2.183 60.064 62.300 -0.088 0.000 0.887 151 V CB 1.827 33.577 31.823 -0.122 0.000 0.991 151 V HN 0.316 8.532 8.190 0.044 0.000 0.434 152 K N 8.191 128.508 120.400 -0.138 0.000 2.324 152 K HA 0.472 nan 4.320 nan 0.000 0.253 152 K C -1.819 174.692 176.600 -0.149 0.000 0.932 152 K CA -1.274 54.976 56.287 -0.061 0.000 0.799 152 K CB 4.063 36.539 32.500 -0.041 0.000 1.154 152 K HN 0.807 8.825 8.250 -0.207 0.108 0.425 153 W N 2.532 123.829 121.300 -0.005 0.000 2.520 153 W HA 0.353 nan 4.660 nan 0.000 0.323 153 W C -1.075 175.427 176.519 -0.028 0.000 1.062 153 W CA -1.160 56.182 57.345 -0.005 0.000 1.215 153 W CB 2.625 32.090 29.460 0.009 0.000 1.340 153 W HN 0.656 8.996 8.180 0.267 0.000 0.516 154 K N 1.938 122.472 120.400 0.222 0.000 2.427 154 K HA 0.837 nan 4.320 nan 0.000 0.252 154 K C -1.656 174.941 176.600 -0.005 0.000 0.931 154 K CA -0.694 55.632 56.287 0.066 0.000 0.793 154 K CB 4.037 36.535 32.500 -0.004 0.000 1.211 154 K HN 0.653 9.062 8.250 0.265 0.000 0.426 155 I N 2.512 123.003 120.570 -0.132 0.000 2.418 155 I HA 0.165 nan 4.170 nan 0.000 0.287 155 I C -0.566 175.360 176.117 -0.317 0.000 1.008 155 I CA -0.631 60.453 61.300 -0.359 0.000 1.104 155 I CB 1.839 39.552 38.000 -0.477 0.000 1.264 155 I HN 0.640 8.784 8.210 -0.110 0.000 0.438 156 D N 7.305 127.514 120.400 -0.318 0.000 2.837 156 D HA -0.342 nan 4.640 nan 0.000 0.230 156 D C 0.324 176.554 176.300 -0.117 0.000 1.152 156 D CA 1.586 55.479 54.000 -0.179 0.000 0.736 156 D CB -1.567 39.184 40.800 -0.081 0.000 1.084 156 D HN 1.143 9.125 8.370 -0.434 0.128 0.429 157 G N -6.487 102.243 108.800 -0.116 0.000 2.253 157 G HA2 -0.435 nan 3.960 nan 0.000 0.251 157 G HA3 -0.435 nan 3.960 nan 0.000 0.251 157 G C -0.363 174.503 174.900 -0.057 0.000 0.998 157 G CA 0.098 45.154 45.100 -0.074 0.000 0.621 157 G HN 0.375 8.546 8.290 -0.146 0.031 0.524 158 S N 2.589 118.249 115.700 -0.066 0.000 2.554 158 S HA 0.116 nan 4.470 nan 0.000 0.278 158 S C -0.765 173.815 174.600 -0.034 0.000 1.242 158 S CA 0.023 58.195 58.200 -0.046 0.000 1.051 158 S CB 1.542 64.712 63.200 -0.049 0.000 0.986 158 S HN -0.472 7.706 8.310 -0.093 0.077 0.502 159 E N 3.479 123.674 120.200 -0.009 0.000 2.392 159 E HA 0.042 nan 4.350 nan 0.000 0.264 159 E C -0.873 175.742 176.600 0.026 0.000 1.024 159 E CA 0.922 57.334 56.400 0.021 0.000 0.903 159 E CB 0.645 30.360 29.700 0.025 0.000 0.963 159 E HN 0.376 8.731 8.360 -0.009 0.000 0.432 160 R N 4.932 125.473 120.500 0.069 0.000 2.480 160 R HA 0.311 nan 4.340 nan 0.000 0.306 160 R C -0.735 175.612 176.300 0.078 0.000 0.958 160 R CA -1.251 54.880 56.100 0.052 0.000 0.861 160 R CB 1.193 31.516 30.300 0.038 0.000 1.171 160 R HN 0.685 8.925 8.270 0.119 0.101 0.445 161 Q N 4.909 124.733 119.800 0.041 0.000 2.481 161 Q HA 0.049 nan 4.340 nan 0.000 0.219 161 Q C -0.443 175.567 176.000 0.016 0.000 0.920 161 Q CA 1.343 57.174 55.803 0.046 0.000 0.915 161 Q CB 0.577 29.340 28.738 0.042 0.000 1.057 161 Q HN 0.389 8.672 8.270 0.022 0.000 0.581 162 N N 0.348 119.047 118.700 -0.001 0.000 2.454 162 N HA -0.156 nan 4.740 nan 0.000 0.260 162 N C 1.145 176.626 175.510 -0.049 0.000 1.218 162 N CA 1.100 54.141 53.050 -0.015 0.000 0.904 162 N CB -0.088 38.393 38.487 -0.009 0.000 1.065 162 N HN -0.260 8.120 8.380 0.001 0.000 0.462 163 G N -0.059 108.710 108.800 -0.051 0.000 2.175 163 G HA2 -0.438 nan 3.960 nan 0.000 0.244 163 G HA3 -0.438 nan 3.960 nan 0.000 0.244 163 G C -1.030 173.789 174.900 -0.136 0.000 0.982 163 G CA 0.438 45.485 45.100 -0.088 0.000 0.641 163 G HN 0.429 8.702 8.290 -0.029 0.000 0.527 164 V N 1.673 121.523 119.914 -0.107 0.000 2.432 164 V HA 0.470 nan 4.120 nan 0.000 0.275 164 V C -0.511 175.564 176.094 -0.030 0.000 1.043 164 V CA 0.187 62.420 62.300 -0.112 0.000 0.925 164 V CB 0.062 31.869 31.823 -0.026 0.000 0.985 164 V HN -0.783 7.322 8.190 -0.061 0.049 0.466 165 L N 8.547 129.745 121.223 -0.043 0.000 2.365 165 L HA 0.426 nan 4.340 nan 0.000 0.273 165 L C -1.509 175.330 176.870 -0.053 0.000 1.000 165 L CA -1.003 53.824 54.840 -0.021 0.000 0.819 165 L CB 3.268 45.309 42.059 -0.029 0.000 1.284 165 L HN 0.902 9.083 8.230 -0.082 0.000 0.418 166 N N 2.368 121.001 118.700 -0.111 0.000 2.292 166 N HA 0.693 nan 4.740 nan 0.000 0.303 166 N C -1.617 173.577 175.510 -0.525 0.000 1.140 166 N CA -0.752 52.056 53.050 -0.404 0.000 0.788 166 N CB 3.119 41.193 38.487 -0.688 0.000 1.361 166 N HN 0.122 8.483 8.380 -0.032 0.000 0.489 167 S N 0.168 115.468 115.700 -0.668 0.000 2.549 167 S HA 0.400 nan 4.470 nan 0.000 0.280 167 S C -2.207 172.186 174.600 -0.345 0.000 1.109 167 S CA -0.628 57.388 58.200 -0.307 0.000 0.905 167 S CB 1.879 65.051 63.200 -0.047 0.000 1.081 167 S HN 0.471 8.373 8.310 -0.681 0.000 0.477 168 W N 2.135 123.521 121.300 0.143 0.000 2.915 168 W HA 0.498 nan 4.660 nan 0.000 0.337 168 W C -0.468 176.135 176.519 0.140 0.000 1.102 168 W CA -1.187 56.259 57.345 0.169 0.000 1.224 168 W CB 3.698 33.261 29.460 0.173 0.000 1.416 168 W HN 0.068 8.576 8.180 0.545 0.000 0.503 169 T N 0.857 115.618 114.554 0.344 0.000 2.874 169 T HA 0.243 nan 4.350 nan 0.000 0.281 169 T C 0.062 174.897 174.700 0.224 0.000 0.994 169 T CA -0.852 61.373 62.100 0.209 0.000 1.015 169 T CB 0.997 69.927 68.868 0.103 0.000 1.028 169 T HN 0.230 8.684 8.240 0.356 0.000 0.523 170 D N 0.216 120.693 120.400 0.129 0.000 2.358 170 D HA 0.028 nan 4.640 nan 0.000 0.244 170 D C -0.380 175.889 176.300 -0.052 0.000 1.163 170 D CA -0.086 53.977 54.000 0.105 0.000 0.945 170 D CB 0.781 41.615 40.800 0.057 0.000 1.152 170 D HN 0.086 8.512 8.370 0.095 0.000 0.451 171 Q N -0.196 119.492 119.800 -0.187 0.000 2.286 171 Q HA -0.180 nan 4.340 nan 0.000 0.290 171 Q C -0.244 175.555 176.000 -0.335 0.000 1.049 171 Q CA 0.627 56.050 55.803 -0.633 0.000 0.923 171 Q CB 0.728 29.157 28.738 -0.516 0.000 1.183 171 Q HN 0.273 8.543 8.270 -0.000 0.000 0.383 172 D N 6.021 126.210 120.400 -0.351 0.000 2.434 172 D HA -0.064 nan 4.640 nan 0.000 0.252 172 D C 1.565 177.779 176.300 -0.142 0.000 1.185 172 D CA 0.941 54.825 54.000 -0.194 0.000 0.886 172 D CB 1.263 41.960 40.800 -0.172 0.000 1.148 172 D HN 0.490 8.453 8.370 -0.495 0.110 0.483 173 S N 7.427 123.071 115.700 -0.094 0.000 2.400 173 S HA -0.270 nan 4.470 nan 0.000 0.232 173 S C 0.587 175.150 174.600 -0.062 0.000 1.025 173 S CA 3.078 61.239 58.200 -0.065 0.000 0.993 173 S CB -0.220 62.954 63.200 -0.044 0.000 0.808 173 S HN 0.287 8.547 8.310 -0.084 0.000 0.478 174 K N 2.137 122.498 120.400 -0.066 0.000 2.078 174 K HA -0.048 nan 4.320 nan 0.000 0.203 174 K C 0.793 177.354 176.600 -0.066 0.000 1.043 174 K CA 1.304 57.557 56.287 -0.057 0.000 0.960 174 K CB 0.941 33.411 32.500 -0.049 0.000 0.761 174 K HN -0.423 7.901 8.250 -0.072 -0.117 0.448 175 D N -3.835 116.517 120.400 -0.080 0.000 2.395 175 D HA 0.197 nan 4.640 nan 0.000 0.213 175 D C -0.100 176.134 176.300 -0.110 0.000 1.110 175 D CA -0.532 53.419 54.000 -0.082 0.000 0.835 175 D CB 0.648 41.410 40.800 -0.063 0.000 0.965 175 D HN -0.158 8.555 8.370 -0.087 -0.395 0.505 176 S N -2.672 112.947 115.700 -0.136 0.000 3.380 176 S HA -0.469 nan 4.470 nan 0.000 0.300 176 S C -0.004 174.485 174.600 -0.184 0.000 1.255 176 S CA 1.743 59.841 58.200 -0.169 0.000 0.963 176 S CB -1.566 61.542 63.200 -0.153 0.000 1.106 176 S HN 0.360 8.459 8.310 -0.128 0.134 0.629 177 T N -4.132 110.307 114.554 -0.192 0.000 2.852 177 T HA 0.535 nan 4.350 nan 0.000 0.281 177 T C -1.724 172.684 174.700 -0.486 0.000 0.993 177 T CA -1.222 60.795 62.100 -0.138 0.000 0.933 177 T CB 2.235 71.060 68.868 -0.070 0.000 1.187 177 T HN -0.609 7.731 8.240 -0.177 -0.207 0.559 178 Y N -2.529 117.533 120.300 -0.397 0.000 2.570 178 Y HA 0.715 nan 4.550 nan 0.000 0.345 178 Y C -1.243 174.150 175.900 -0.844 0.000 1.014 178 Y CA -1.737 56.021 58.100 -0.571 0.000 1.063 178 Y CB 4.534 42.586 38.460 -0.680 0.000 1.272 178 Y HN 0.257 8.352 8.280 -0.308 0.000 0.477 179 S N -0.969 114.614 115.700 -0.196 0.000 2.569 179 S HA 0.848 nan 4.470 nan 0.000 0.280 179 S C -2.357 172.448 174.600 0.341 0.000 1.111 179 S CA -1.355 56.883 58.200 0.063 0.000 0.887 179 S CB 3.117 66.345 63.200 0.047 0.000 1.095 179 S HN 0.453 8.769 8.310 0.009 0.000 0.476 180 M N 1.945 121.813 119.600 0.446 0.000 2.550 180 M HA 0.660 nan 4.480 nan 0.000 0.292 180 M C -2.790 173.607 176.300 0.162 0.000 1.221 180 M CA -0.745 54.692 55.300 0.228 0.000 0.873 180 M CB 4.736 37.476 32.600 0.232 0.000 1.727 180 M HN 0.887 9.364 8.290 0.499 0.112 0.459 181 S N 1.208 116.901 115.700 -0.012 0.000 2.614 181 S HA 0.620 nan 4.470 nan 0.000 0.288 181 S C -2.469 172.070 174.600 -0.102 0.000 1.137 181 S CA -1.302 56.933 58.200 0.057 0.000 0.992 181 S CB 1.878 65.187 63.200 0.181 0.000 1.026 181 S HN 0.493 8.665 8.310 -0.231 0.000 0.486 182 S N 5.559 121.248 115.700 -0.019 0.000 2.521 182 S HA 0.720 nan 4.470 nan 0.000 0.295 182 S C -2.059 172.673 174.600 0.220 0.000 1.098 182 S CA -1.458 56.805 58.200 0.106 0.000 0.999 182 S CB 2.492 65.852 63.200 0.266 0.000 1.034 182 S HN 0.693 8.997 8.310 -0.010 0.000 0.483 183 T N 7.774 122.375 114.554 0.077 0.000 2.879 183 T HA 0.570 nan 4.350 nan 0.000 0.290 183 T C -2.256 172.258 174.700 -0.309 0.000 0.993 183 T CA -0.243 61.811 62.100 -0.076 0.000 0.975 183 T CB 2.532 71.337 68.868 -0.105 0.000 0.981 183 T HN 0.837 9.097 8.240 0.033 0.000 0.439 184 L N 7.523 128.339 121.223 -0.678 0.000 2.257 184 L HA 0.596 nan 4.340 nan 0.000 0.290 184 L C -2.034 174.575 176.870 -0.434 0.000 1.044 184 L CA -1.475 52.891 54.840 -0.790 0.000 0.810 184 L CB 2.104 43.326 42.059 -1.394 0.000 1.193 184 L HN 0.763 8.564 8.230 -0.715 0.000 0.425 185 T N 10.212 124.599 114.554 -0.278 0.000 2.756 185 T HA 0.593 nan 4.350 nan 0.000 0.290 185 T C -0.949 173.672 174.700 -0.132 0.000 0.985 185 T CA 0.230 62.218 62.100 -0.186 0.000 0.955 185 T CB -0.001 68.787 68.868 -0.134 0.000 0.930 185 T HN 0.363 8.341 8.240 -0.257 0.108 0.451 186 L N 5.922 127.080 121.223 -0.109 0.000 2.279 186 L HA 0.612 nan 4.340 nan 0.000 0.262 186 L C -0.259 176.602 176.870 -0.016 0.000 1.019 186 L CA -1.970 52.852 54.840 -0.030 0.000 0.823 186 L CB 4.022 46.108 42.059 0.045 0.000 1.358 186 L HN 0.844 8.877 8.230 -0.145 0.110 0.432 187 T N -4.811 109.761 114.554 0.030 0.000 2.849 187 T HA 0.194 nan 4.350 nan 0.000 0.284 187 T C 0.959 175.702 174.700 0.072 0.000 1.004 187 T CA -1.071 61.049 62.100 0.032 0.000 1.021 187 T CB 1.132 70.026 68.868 0.043 0.000 1.013 187 T HN 0.363 8.634 8.240 0.052 0.000 0.527 188 K N 1.609 122.047 120.400 0.063 0.000 2.057 188 K HA -0.448 nan 4.320 nan 0.000 0.207 188 K C 1.162 177.855 176.600 0.155 0.000 1.049 188 K CA 4.006 60.363 56.287 0.116 0.000 0.931 188 K CB -0.080 32.464 32.500 0.074 0.000 0.714 188 K HN -0.062 8.209 8.250 0.035 0.000 0.440 189 D N -2.168 118.291 120.400 0.099 0.000 2.104 189 D HA -0.302 nan 4.640 nan 0.000 0.194 189 D C 1.229 177.589 176.300 0.101 0.000 0.994 189 D CA 3.115 57.163 54.000 0.079 0.000 0.830 189 D CB -0.098 40.733 40.800 0.051 0.000 0.959 189 D HN -0.036 8.368 8.370 0.074 0.011 0.452 190 E N -2.233 118.049 120.200 0.135 0.000 2.106 190 E HA -0.277 nan 4.350 nan 0.000 0.192 190 E C 2.522 179.307 176.600 0.309 0.000 0.984 190 E CA 2.189 58.705 56.400 0.193 0.000 0.806 190 E CB 0.326 30.138 29.700 0.187 0.000 0.750 190 E HN -0.608 7.826 8.360 0.122 0.000 0.458 191 Y N 0.926 121.324 120.300 0.164 0.000 2.181 191 Y HA -0.347 nan 4.550 nan 0.000 0.288 191 Y C 2.025 178.057 175.900 0.221 0.000 1.146 191 Y CA 3.030 61.255 58.100 0.210 0.000 1.164 191 Y CB 0.293 38.788 38.460 0.058 0.000 0.982 191 Y HN -0.285 8.196 8.280 0.336 0.000 0.515 192 E N -2.150 118.086 120.200 0.060 0.000 2.511 192 E HA -0.123 nan 4.350 nan 0.000 0.196 192 E C 0.568 177.117 176.600 -0.084 0.000 1.066 192 E CA 1.288 57.648 56.400 -0.066 0.000 0.871 192 E CB -0.292 29.420 29.700 0.021 0.000 0.863 192 E HN -0.083 8.388 8.360 0.185 0.000 0.520 193 R N -1.573 118.870 120.500 -0.094 0.000 2.334 193 R HA 0.026 nan 4.340 nan 0.000 0.212 193 R C -0.531 175.448 176.300 -0.535 0.000 0.897 193 R CA 0.613 56.545 56.100 -0.280 0.000 1.056 193 R CB 1.305 31.417 30.300 -0.312 0.000 1.046 193 R HN -0.602 7.457 8.270 0.003 0.213 0.513 194 H N -3.766 115.267 119.070 -0.061 0.000 2.894 194 H HA 0.315 nan 4.556 nan 0.000 0.368 194 H C -2.040 173.182 175.328 -0.177 0.000 1.181 194 H CA -0.820 55.145 56.048 -0.139 0.000 1.146 194 H CB 3.486 33.130 29.762 -0.197 0.000 1.839 194 H HN -0.655 7.562 8.280 -0.018 0.052 0.557 195 N N -0.150 118.472 118.700 -0.130 0.000 2.557 195 N HA 0.091 nan 4.740 nan 0.000 0.217 195 N C -0.573 174.776 175.510 -0.267 0.000 1.062 195 N CA 0.558 53.535 53.050 -0.123 0.000 0.863 195 N CB 2.234 40.674 38.487 -0.078 0.000 1.390 195 N HN 0.197 8.947 8.380 -0.132 -0.449 0.445 196 S N 0.798 116.248 115.700 -0.416 0.000 2.475 196 S HA 0.319 nan 4.470 nan 0.000 0.281 196 S C -1.223 172.914 174.600 -0.771 0.000 1.198 196 S CA -0.097 57.843 58.200 -0.433 0.000 1.063 196 S CB 0.595 63.648 63.200 -0.246 0.000 0.972 196 S HN -0.220 8.251 8.310 -0.346 -0.369 0.486 197 Y N 8.158 128.232 120.300 -0.376 0.000 2.331 197 Y HA 0.419 nan 4.550 nan 0.000 0.334 197 Y C -1.489 174.358 175.900 -0.088 0.000 0.960 197 Y CA -1.147 56.804 58.100 -0.247 0.000 1.130 197 Y CB 2.966 41.120 38.460 -0.510 0.000 1.164 197 Y HN 0.692 8.723 8.280 -0.414 0.000 0.458 198 T N 5.364 119.999 114.554 0.136 0.000 2.861 198 T HA 0.583 nan 4.350 nan 0.000 0.287 198 T C -2.439 172.167 174.700 -0.157 0.000 1.003 198 T CA -0.601 61.507 62.100 0.014 0.000 0.977 198 T CB 2.700 71.540 68.868 -0.048 0.000 0.996 198 T HN 0.817 9.164 8.240 0.179 0.000 0.448 199 c N 6.732 125.089 118.600 -0.404 0.000 2.319 199 c HA 0.756 nan 4.570 nan 0.000 0.323 199 c C -2.337 171.496 174.090 -0.428 0.000 1.277 199 c CA -2.382 53.453 56.329 -0.823 0.000 1.517 199 c CB 1.224 43.185 42.510 -0.915 0.000 2.206 199 c HN 1.057 9.140 8.230 -0.244 0.000 0.486 200 E N 8.144 128.119 120.200 -0.376 0.000 2.234 200 E HA 0.759 nan 4.350 nan 0.000 0.266 200 E C -2.789 173.696 176.600 -0.191 0.000 0.877 200 E CA -1.789 54.481 56.400 -0.216 0.000 0.758 200 E CB 4.296 33.908 29.700 -0.146 0.000 1.170 200 E HN 0.953 9.035 8.360 -0.463 0.000 0.415 201 A N 5.147 127.879 122.820 -0.147 0.000 2.355 201 A HA 0.862 nan 4.320 nan 0.000 0.317 201 A C -2.160 175.377 177.584 -0.078 0.000 1.094 201 A CA -1.717 50.244 52.037 -0.127 0.000 0.764 201 A CB 3.329 22.235 19.000 -0.155 0.000 1.230 201 A HN 1.027 8.985 8.150 -0.131 0.114 0.448 202 T N 1.079 115.599 114.554 -0.056 0.000 2.792 202 T HA 0.681 nan 4.350 nan 0.000 0.280 202 T C -1.896 172.817 174.700 0.022 0.000 0.990 202 T CA -1.981 60.108 62.100 -0.019 0.000 0.960 202 T CB 1.419 70.272 68.868 -0.024 0.000 0.939 202 T HN 0.720 8.921 8.240 -0.065 0.000 0.439 203 H N 5.984 125.001 119.070 -0.089 0.000 2.895 203 H HA 0.382 nan 4.556 nan 0.000 0.373 203 H C 0.243 175.547 175.328 -0.040 0.000 1.174 203 H CA -0.754 55.240 56.048 -0.089 0.000 1.144 203 H CB 4.193 33.889 29.762 -0.109 0.000 1.793 203 H HN 0.336 8.662 8.280 0.077 0.000 0.551 204 K N 4.579 124.672 120.400 -0.512 0.000 2.360 204 K HA -0.243 nan 4.320 nan 0.000 0.201 204 K C 0.632 177.151 176.600 -0.135 0.000 1.046 204 K CA 2.671 58.786 56.287 -0.287 0.000 0.940 204 K CB -0.656 31.657 32.500 -0.311 0.000 0.748 204 K HN 0.728 8.440 8.250 -0.897 0.000 0.465 205 T N -6.618 107.913 114.554 -0.039 0.000 3.072 205 T HA -0.058 nan 4.350 nan 0.000 0.266 205 T C 0.518 175.262 174.700 0.073 0.000 1.127 205 T CA 0.395 62.557 62.100 0.104 0.000 1.107 205 T CB -0.401 68.630 68.868 0.272 0.000 0.910 205 T HN -0.010 8.125 8.240 -0.066 0.065 0.513 206 S N -0.464 115.264 115.700 0.048 0.000 2.535 206 S HA 0.295 nan 4.470 nan 0.000 0.272 206 S C -0.162 174.445 174.600 0.011 0.000 1.149 206 S CA -1.074 57.145 58.200 0.032 0.000 0.888 206 S CB 1.140 64.365 63.200 0.041 0.000 1.110 206 S HN -0.515 7.763 8.310 0.035 0.053 0.463 207 T N -0.614 113.942 114.554 0.004 0.000 2.985 207 T HA 0.041 nan 4.350 nan 0.000 0.266 207 T C 0.433 175.130 174.700 -0.005 0.000 1.076 207 T CA 0.357 62.454 62.100 -0.004 0.000 1.135 207 T CB 0.089 68.954 68.868 -0.004 0.000 0.890 207 T HN 0.137 8.381 8.240 0.007 0.000 0.480 208 S N 4.133 119.833 115.700 -0.000 0.000 2.513 208 S HA 0.296 nan 4.470 nan 0.000 0.276 208 S C -2.406 172.190 174.600 -0.007 0.000 1.254 208 S CA -1.590 56.607 58.200 -0.004 0.000 1.053 208 S CB 0.274 63.473 63.200 -0.002 0.000 0.958 208 S HN -0.633 7.652 8.310 0.005 0.028 0.491 209 P HA 0.090 nan 4.420 nan 0.000 0.277 209 P C -1.298 175.982 177.300 -0.032 0.000 1.240 209 P CA -0.550 62.534 63.100 -0.027 0.000 0.798 209 P CB 0.672 32.349 31.700 -0.038 0.000 0.979 210 I N 3.008 123.552 120.570 -0.043 0.000 2.325 210 I HA 0.038 nan 4.170 nan 0.000 0.291 210 I C -1.017 175.056 176.117 -0.072 0.000 1.019 210 I CA -0.042 61.230 61.300 -0.047 0.000 1.302 210 I CB 0.590 38.562 38.000 -0.046 0.000 1.401 210 I HN 0.758 8.831 8.210 -0.048 0.108 0.485 211 V N 8.055 127.932 119.914 -0.063 0.000 2.417 211 V HA 0.465 nan 4.120 nan 0.000 0.291 211 V C -0.925 175.128 176.094 -0.069 0.000 1.024 211 V CA -1.575 60.679 62.300 -0.077 0.000 0.861 211 V CB 0.786 32.573 31.823 -0.059 0.000 0.985 211 V HN 0.416 8.578 8.190 -0.046 0.000 0.436 212 K N 7.871 128.217 120.400 -0.091 0.000 2.426 212 K HA 0.483 nan 4.320 nan 0.000 0.254 212 K C -1.647 174.930 176.600 -0.038 0.000 0.936 212 K CA -1.937 54.311 56.287 -0.065 0.000 0.801 212 K CB 3.032 35.480 32.500 -0.087 0.000 1.139 212 K HN 0.777 8.950 8.250 -0.129 0.000 0.424 213 S N 1.627 117.337 115.700 0.017 0.000 2.661 213 S HA 0.810 nan 4.470 nan 0.000 0.285 213 S C -1.155 173.547 174.600 0.169 0.000 1.138 213 S CA -1.177 57.059 58.200 0.059 0.000 0.855 213 S CB 3.907 67.103 63.200 -0.006 0.000 1.136 213 S HN 0.295 8.614 8.310 0.016 0.000 0.484 214 F N -1.847 118.175 119.950 0.121 0.000 2.631 214 F HA 0.326 nan 4.527 nan 0.000 0.308 214 F C -2.928 172.989 175.800 0.195 0.000 1.097 214 F CA -1.306 56.770 58.000 0.127 0.000 0.952 214 F CB 2.886 41.955 39.000 0.115 0.000 1.307 214 F HN 0.723 8.982 8.300 -0.069 0.000 0.450 215 N N 2.248 121.082 118.700 0.222 0.000 2.342 215 N HA 0.276 nan 4.740 nan 0.000 0.293 215 N C -0.472 175.238 175.510 0.333 0.000 1.026 215 N CA -0.588 52.529 53.050 0.112 0.000 0.857 215 N CB 1.515 40.042 38.487 0.067 0.000 1.256 215 N HN 0.052 8.649 8.380 0.361 0.000 0.484 216 R N 4.108 124.780 120.500 0.286 0.000 2.117 216 R HA -0.358 nan 4.340 nan 0.000 0.243 216 R C 0.459 176.873 176.300 0.191 0.000 1.143 216 R CA 2.755 59.042 56.100 0.312 0.000 0.968 216 R CB 0.420 30.739 30.300 0.032 0.000 0.863 216 R HN 0.475 8.761 8.270 0.161 0.080 0.444 217 N N 0.000 118.770 118.700 0.116 0.000 1.763 217 N HA 0.000 nan 4.740 nan 0.000 0.220 217 N CA 0.000 53.098 53.050 0.080 0.000 0.885 217 N CB 0.000 38.510 38.487 0.038 0.000 1.341 217 N HN 0.000 8.788 8.380 0.092 -0.353 0.667