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 2a2m_1_B DATA FIRST_RESID 10 DATA SEQUENCE RKRTFAIPAS RLTGRLTTLK SDVPAADSLF WKLWNGSLDT AVQVLQTDYF DATA SEQUENCE KGIAAGTLDP NAYGSLXVQD GYYCFRGRDD YATAATCAQD ETLREFFKAK DATA SEQUENCE AKSYDEYNET YHQTWHLREA SGLIPGTDIK DYADYEAYVA GSLASPYXCV DATA SEQUENCE VXLPCEYLWP WIANFLDGYT PTNSLYRFWI EWNGGTPNGA YQXGNXLEQY DATA SEQUENCE RDKIDEDKAV EIFNTAXNYE LKVFTSSTIL T 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 175.943 176.300 -0.595 0.000 0.893 10 R CA 0.000 55.644 56.100 -0.760 0.000 0.921 10 R CB 0.000 29.726 30.300 -0.956 0.000 0.687 11 K N 2.714 122.906 120.400 -0.346 0.000 2.430 11 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 11 K C -0.444 176.037 176.600 -0.199 0.000 1.063 11 K CA 0.384 56.563 56.287 -0.181 0.000 1.071 11 K CB 0.332 32.763 32.500 -0.115 0.000 0.899 11 K HN 0.095 nan 8.250 nan 0.000 0.473 12 R N 3.712 124.078 120.500 -0.223 0.000 2.272 12 R HA 0.119 4.458 4.340 -0.000 0.000 0.334 12 R C -0.941 174.961 176.300 -0.663 0.000 1.117 12 R CA 0.096 55.850 56.100 -0.577 0.000 0.966 12 R CB 0.236 30.274 30.300 -0.436 0.000 1.049 12 R HN 0.685 nan 8.270 nan 0.000 0.477 13 T N 3.001 117.042 114.554 -0.854 0.000 2.933 13 T HA 0.429 4.779 4.350 -0.000 0.000 0.305 13 T C -0.592 173.525 174.700 -0.972 0.000 1.092 13 T CA -0.568 61.125 62.100 -0.679 0.000 1.008 13 T CB 0.753 69.437 68.868 -0.306 0.000 1.102 13 T HN 0.437 nan 8.240 nan 0.000 0.469 14 F N 2.268 122.057 119.950 -0.267 0.000 2.698 14 F HA 0.565 5.092 4.527 -0.000 0.000 0.304 14 F C 1.353 177.085 175.800 -0.113 0.000 1.108 14 F CA -0.639 57.216 58.000 -0.243 0.000 1.263 14 F CB -0.055 38.759 39.000 -0.309 0.000 1.013 14 F HN 0.680 nan 8.300 nan 0.000 0.532 15 A N 0.885 123.712 122.820 0.013 0.000 2.448 15 A HA 0.413 4.733 4.320 -0.000 0.000 0.239 15 A C 0.208 177.796 177.584 0.007 0.000 1.080 15 A CA -0.180 51.877 52.037 0.034 0.000 0.779 15 A CB 0.063 19.074 19.000 0.017 0.000 1.026 15 A HN 0.293 nan 8.150 nan 0.000 0.499 16 I N 3.214 123.792 120.570 0.013 0.000 2.352 16 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 16 I C -1.668 174.457 176.117 0.012 0.000 1.036 16 I CA -1.665 59.631 61.300 -0.007 0.000 1.336 16 I CB 1.189 39.184 38.000 -0.010 0.000 1.407 16 I HN 0.527 nan 8.210 nan 0.000 0.497 17 P HA 0.094 nan 4.420 nan 0.000 0.274 17 P C 0.372 177.679 177.300 0.012 0.000 1.246 17 P CA -0.336 62.766 63.100 0.004 0.000 0.795 17 P CB 1.112 32.809 31.700 -0.005 0.000 1.006 18 A N 2.102 124.930 122.820 0.013 0.000 1.948 18 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 18 A C 2.271 179.862 177.584 0.013 0.000 1.177 18 A CA 2.488 54.535 52.037 0.016 0.000 0.636 18 A CB -1.811 17.198 19.000 0.015 0.000 0.815 18 A HN 0.694 nan 8.150 nan 0.000 0.449 19 S N -0.580 115.125 115.700 0.008 0.000 2.442 19 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 19 S C 1.628 176.232 174.600 0.006 0.000 1.007 19 S CA 1.210 59.413 58.200 0.006 0.000 0.965 19 S CB -0.306 62.895 63.200 0.002 0.000 0.773 19 S HN 0.636 nan 8.310 nan 0.000 0.504 20 R N 0.171 120.675 120.500 0.007 0.000 2.432 20 R HA 0.382 4.722 4.340 -0.000 0.000 0.260 20 R C -0.349 175.959 176.300 0.014 0.000 0.935 20 R CA -0.124 55.980 56.100 0.006 0.000 1.080 20 R CB 0.084 30.382 30.300 -0.002 0.000 1.155 20 R HN 0.389 nan 8.270 nan 0.000 0.531 21 L N 2.758 123.994 121.223 0.022 0.000 2.384 21 L HA 0.112 4.452 4.340 -0.000 0.000 0.258 21 L C 0.386 177.271 176.870 0.025 0.000 1.266 21 L CA -0.074 54.785 54.840 0.032 0.000 1.162 21 L CB -0.200 41.881 42.059 0.038 0.000 1.375 21 L HN 0.103 nan 8.230 nan 0.000 0.420 22 T N -2.213 112.355 114.554 0.023 0.000 2.940 22 T HA 0.812 5.162 4.350 -0.000 0.000 0.288 22 T C 0.791 175.503 174.700 0.020 0.000 1.045 22 T CA -0.011 62.100 62.100 0.018 0.000 1.018 22 T CB 2.313 71.189 68.868 0.013 0.000 1.151 22 T HN 0.550 nan 8.240 nan 0.000 0.529 23 G N 1.706 110.515 108.800 0.015 0.000 2.622 23 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.307 23 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.307 23 G C 0.995 175.905 174.900 0.016 0.000 1.226 23 G CA 0.396 45.505 45.100 0.015 0.000 0.997 23 G HN 0.817 nan 8.290 nan 0.000 0.551 24 R N 0.324 120.836 120.500 0.019 0.000 2.241 24 R HA 0.063 4.403 4.340 -0.000 0.000 0.224 24 R C 2.460 178.774 176.300 0.024 0.000 1.101 24 R CA 1.264 57.375 56.100 0.019 0.000 0.995 24 R CB -0.551 29.762 30.300 0.022 0.000 0.870 24 R HN 0.580 nan 8.270 nan 0.000 0.463 25 L N 0.715 121.960 121.223 0.036 0.000 2.592 25 L HA 0.031 4.371 4.340 -0.000 0.000 0.227 25 L C 2.044 178.936 176.870 0.038 0.000 1.127 25 L CA 0.457 55.328 54.840 0.052 0.000 0.884 25 L CB -0.516 41.593 42.059 0.083 0.000 1.065 25 L HN 0.158 nan 8.230 nan 0.000 0.457 26 T N -3.186 111.383 114.554 0.024 0.000 2.737 26 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 26 T C 1.730 176.440 174.700 0.016 0.000 1.040 26 T CA 2.003 64.114 62.100 0.019 0.000 1.142 26 T CB -0.748 68.127 68.868 0.012 0.000 0.861 26 T HN 0.440 nan 8.240 nan 0.000 0.456 27 T N -0.838 113.722 114.554 0.010 0.000 3.107 27 T HA 0.373 4.723 4.350 -0.000 0.000 0.249 27 T C 0.451 175.154 174.700 0.004 0.000 1.096 27 T CA -0.638 61.465 62.100 0.004 0.000 1.012 27 T CB -0.490 68.375 68.868 -0.006 0.000 0.977 27 T HN 0.290 nan 8.240 nan 0.000 0.527 28 L N 2.608 123.840 121.223 0.016 0.000 2.477 28 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 28 L C -0.063 176.822 176.870 0.025 0.000 1.157 28 L CA 0.161 55.012 54.840 0.018 0.000 0.889 28 L CB 0.058 42.145 42.059 0.047 0.000 1.158 28 L HN 0.115 nan 8.230 nan 0.000 0.473 29 K N 3.225 123.631 120.400 0.011 0.000 2.095 29 K HA 0.411 4.731 4.320 -0.000 0.000 0.252 29 K C 0.443 177.061 176.600 0.031 0.000 0.977 29 K CA -0.499 55.798 56.287 0.016 0.000 0.900 29 K CB 1.406 33.904 32.500 -0.003 0.000 1.060 29 K HN 0.565 nan 8.250 nan 0.000 0.449 30 S N 0.721 116.452 115.700 0.052 0.000 2.593 30 S HA 0.080 4.550 4.470 -0.000 0.000 0.236 30 S C -0.389 174.283 174.600 0.121 0.000 0.991 30 S CA -0.297 57.962 58.200 0.099 0.000 0.963 30 S CB 0.072 63.338 63.200 0.110 0.000 0.865 30 S HN 0.509 nan 8.310 nan 0.000 0.488 31 D N 1.850 122.269 120.400 0.031 0.000 2.368 31 D HA 0.094 4.734 4.640 -0.000 0.000 0.240 31 D C 0.356 176.523 176.300 -0.222 0.000 1.169 31 D CA 0.032 54.016 54.000 -0.027 0.000 0.906 31 D CB 0.738 41.516 40.800 -0.038 0.000 1.187 31 D HN -0.050 nan 8.370 nan 0.000 0.435 32 V N 3.027 122.713 119.914 -0.381 0.000 2.557 32 V HA -0.002 4.118 4.120 -0.000 0.000 0.301 32 V C -1.793 174.058 176.094 -0.405 0.000 1.026 32 V CA -0.764 61.072 62.300 -0.774 0.000 1.137 32 V CB 0.054 31.655 31.823 -0.371 0.000 0.917 32 V HN 0.427 nan 8.190 nan 0.000 0.484 33 P HA 0.199 nan 4.420 nan 0.000 0.269 33 P C -0.215 177.173 177.300 0.147 0.000 1.215 33 P CA -0.009 62.963 63.100 -0.214 0.000 0.780 33 P CB 0.472 31.876 31.700 -0.493 0.000 0.898 34 A N 2.232 125.118 122.820 0.110 0.000 2.406 34 A HA 0.395 4.715 4.320 -0.000 0.000 0.243 34 A C 1.683 179.432 177.584 0.274 0.000 1.082 34 A CA 0.398 52.518 52.037 0.139 0.000 0.786 34 A CB -0.482 18.558 19.000 0.066 0.000 1.029 34 A HN 0.582 nan 8.150 nan 0.000 0.495 35 A N 0.691 123.595 122.820 0.141 0.000 1.978 35 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 35 A C 1.384 179.072 177.584 0.173 0.000 1.170 35 A CA 2.018 54.111 52.037 0.093 0.000 0.636 35 A CB -0.544 18.445 19.000 -0.018 0.000 0.810 35 A HN 0.903 nan 8.150 nan 0.000 0.448 36 D N 0.151 120.632 120.400 0.135 0.000 2.319 36 D HA 0.034 4.674 4.640 -0.000 0.000 0.230 36 D C 0.698 177.076 176.300 0.130 0.000 1.094 36 D CA 0.531 54.599 54.000 0.113 0.000 0.856 36 D CB -0.844 39.994 40.800 0.064 0.000 0.915 36 D HN 0.389 nan 8.370 nan 0.000 0.517 37 S N -0.336 115.480 115.700 0.193 0.000 2.593 37 S HA 0.086 4.556 4.470 -0.000 0.000 0.269 37 S C 1.190 175.869 174.600 0.132 0.000 1.334 37 S CA -0.843 57.444 58.200 0.144 0.000 1.015 37 S CB 1.376 64.659 63.200 0.138 0.000 0.912 37 S HN 0.075 nan 8.310 nan 0.000 0.541 38 L N 1.368 122.638 121.223 0.078 0.000 2.083 38 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 38 L C 1.952 178.822 176.870 -0.001 0.000 1.083 38 L CA 1.641 56.505 54.840 0.040 0.000 0.752 38 L CB -1.346 40.733 42.059 0.033 0.000 0.899 38 L HN 0.859 nan 8.230 nan 0.000 0.433 39 F N -0.799 119.054 119.950 -0.162 0.000 2.065 39 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 39 F C 1.897 177.488 175.800 -0.348 0.000 1.112 39 F CA 2.233 60.037 58.000 -0.326 0.000 1.212 39 F CB -0.674 38.042 39.000 -0.473 0.000 0.975 39 F HN 0.136 nan 8.300 nan 0.000 0.476 40 W N 0.689 122.089 121.300 0.166 0.000 2.436 40 W HA -0.059 4.601 4.660 -0.000 0.000 0.284 40 W C 2.599 179.109 176.519 -0.016 0.000 1.225 40 W CA 0.956 58.352 57.345 0.084 0.000 1.271 40 W CB -0.409 29.153 29.460 0.169 0.000 1.114 40 W HN -0.038 nan 8.180 nan 0.000 0.559 41 K N 0.972 121.465 120.400 0.155 0.000 2.032 41 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 41 K C 1.761 178.296 176.600 -0.108 0.000 1.048 41 K CA 1.578 57.888 56.287 0.038 0.000 0.927 41 K CB -0.490 32.024 32.500 0.023 0.000 0.712 41 K HN 0.179 nan 8.250 nan 0.000 0.441 42 L N -0.070 120.974 121.223 -0.299 0.000 1.994 42 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 42 L C 2.601 179.052 176.870 -0.699 0.000 1.071 42 L CA 1.573 56.001 54.840 -0.686 0.000 0.745 42 L CB -0.809 40.516 42.059 -1.224 0.000 0.892 42 L HN 0.511 nan 8.230 nan 0.000 0.431 43 W N 1.726 122.590 121.300 -0.727 0.000 2.333 43 W HA -0.251 4.409 4.660 -0.000 0.000 0.316 43 W C 2.251 178.732 176.519 -0.063 0.000 1.215 43 W CA 1.806 58.972 57.345 -0.299 0.000 1.278 43 W CB -0.291 29.001 29.460 -0.279 0.000 1.154 43 W HN 0.282 nan 8.180 nan 0.000 0.486 44 N N 0.424 119.115 118.700 -0.016 0.000 2.149 44 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 44 N C 1.882 177.284 175.510 -0.179 0.000 1.019 44 N CA 1.969 54.975 53.050 -0.073 0.000 0.857 44 N CB -1.307 37.230 38.487 0.083 0.000 0.997 44 N HN 0.301 nan 8.380 nan 0.000 0.426 45 G N -0.981 107.727 108.800 -0.153 0.000 2.509 45 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 45 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 45 G C 1.297 176.109 174.900 -0.146 0.000 1.124 45 G CA 0.451 45.477 45.100 -0.122 0.000 0.776 45 G HN 0.259 nan 8.290 nan 0.000 0.547 46 S N -0.433 115.132 115.700 -0.226 0.000 2.593 46 S HA 0.176 4.646 4.470 -0.000 0.000 0.236 46 S C 1.611 175.932 174.600 -0.466 0.000 0.991 46 S CA -0.557 57.504 58.200 -0.232 0.000 0.963 46 S CB 0.348 63.525 63.200 -0.039 0.000 0.865 46 S HN 0.224 nan 8.310 nan 0.000 0.488 47 L N 3.122 124.006 121.223 -0.566 0.000 2.127 47 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 47 L C 2.055 178.711 176.870 -0.357 0.000 1.089 47 L CA 1.960 56.414 54.840 -0.642 0.000 0.757 47 L CB -0.488 41.306 42.059 -0.443 0.000 0.899 47 L HN 0.352 nan 8.230 nan 0.000 0.434 48 D N -2.516 117.746 120.400 -0.231 0.000 2.149 48 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 48 D C 1.702 177.909 176.300 -0.154 0.000 0.990 48 D CA 1.819 55.730 54.000 -0.147 0.000 0.839 48 D CB -0.839 39.897 40.800 -0.107 0.000 0.948 48 D HN 0.337 nan 8.370 nan 0.000 0.460 49 T N 0.771 115.211 114.554 -0.190 0.000 2.777 49 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 49 T C 2.201 176.806 174.700 -0.159 0.000 1.040 49 T CA 1.672 63.677 62.100 -0.158 0.000 1.141 49 T CB -0.419 68.354 68.868 -0.158 0.000 0.868 49 T HN 0.394 nan 8.240 nan 0.000 0.444 50 A N 1.146 123.805 122.820 -0.267 0.000 1.908 50 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 50 A C 2.573 180.106 177.584 -0.085 0.000 1.181 50 A CA 1.438 53.331 52.037 -0.239 0.000 0.627 50 A CB -1.074 17.540 19.000 -0.644 0.000 0.818 50 A HN 0.361 nan 8.150 nan 0.000 0.445 51 V N -0.085 119.775 119.914 -0.091 0.000 2.407 51 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 51 V C 2.666 178.711 176.094 -0.081 0.000 1.055 51 V CA 1.952 64.220 62.300 -0.054 0.000 1.049 51 V CB -0.698 31.105 31.823 -0.034 0.000 0.662 51 V HN 0.530 nan 8.190 nan 0.000 0.455 52 Q N -0.401 119.354 119.800 -0.075 0.000 2.167 52 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 52 Q C 2.370 178.344 176.000 -0.043 0.000 0.970 52 Q CA 1.184 56.952 55.803 -0.058 0.000 0.855 52 Q CB -0.538 28.167 28.738 -0.055 0.000 0.911 52 Q HN 0.566 nan 8.270 nan 0.000 0.438 53 V N 1.136 121.026 119.914 -0.041 0.000 2.343 53 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 53 V C 2.342 178.396 176.094 -0.066 0.000 1.051 53 V CA 1.356 63.641 62.300 -0.024 0.000 1.036 53 V CB -0.591 31.213 31.823 -0.033 0.000 0.654 53 V HN 0.287 nan 8.190 nan 0.000 0.451 54 L N -0.370 120.756 121.223 -0.161 0.000 2.265 54 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 54 L C 2.378 179.168 176.870 -0.133 0.000 1.117 54 L CA 1.020 55.712 54.840 -0.247 0.000 0.782 54 L CB -0.417 41.378 42.059 -0.440 0.000 0.914 54 L HN 0.357 nan 8.230 nan 0.000 0.441 55 Q N -0.206 119.541 119.800 -0.088 0.000 2.403 55 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 55 Q C 0.850 176.831 176.000 -0.031 0.000 0.932 55 Q CA 0.248 56.014 55.803 -0.062 0.000 0.945 55 Q CB -0.112 28.592 28.738 -0.057 0.000 1.045 55 Q HN 0.522 nan 8.270 nan 0.000 0.511 56 T N -1.550 113.004 114.554 -0.001 0.000 2.898 56 T HA 0.074 4.424 4.350 -0.000 0.000 0.301 56 T C 0.808 175.494 174.700 -0.023 0.000 1.049 56 T CA -0.524 61.581 62.100 0.010 0.000 1.095 56 T CB 1.062 69.961 68.868 0.052 0.000 0.976 56 T HN -0.109 nan 8.240 nan 0.000 0.539 57 D N -0.040 120.341 120.400 -0.031 0.000 2.182 57 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 57 D C 1.399 177.616 176.300 -0.139 0.000 0.986 57 D CA 1.195 55.152 54.000 -0.070 0.000 0.847 57 D CB -0.440 40.330 40.800 -0.051 0.000 0.942 57 D HN 0.747 nan 8.370 nan 0.000 0.467 58 Y N 0.368 120.506 120.300 -0.271 0.000 2.053 58 Y HA -0.297 4.253 4.550 -0.000 0.000 0.277 58 Y C 2.033 177.512 175.900 -0.702 0.000 1.159 58 Y CA 1.717 59.520 58.100 -0.495 0.000 1.125 58 Y CB -0.449 37.670 38.460 -0.569 0.000 0.969 58 Y HN -0.130 nan 8.280 nan 0.000 0.492 59 F N 0.108 119.933 119.950 -0.209 0.000 2.293 59 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 59 F C 2.170 177.773 175.800 -0.329 0.000 1.089 59 F CA 1.202 58.981 58.000 -0.368 0.000 1.377 59 F CB -0.491 38.268 39.000 -0.402 0.000 1.051 59 F HN -0.064 nan 8.300 nan 0.000 0.511 60 K N -0.119 120.210 120.400 -0.118 0.000 2.097 60 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 60 K C 2.415 178.903 176.600 -0.186 0.000 1.049 60 K CA 1.218 57.429 56.287 -0.126 0.000 0.933 60 K CB -0.768 31.672 32.500 -0.099 0.000 0.717 60 K HN 0.347 nan 8.250 nan 0.000 0.442 61 G N 1.404 110.025 108.800 -0.297 0.000 2.403 61 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 61 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 61 G C 1.438 176.052 174.900 -0.477 0.000 1.154 61 G CA 0.293 45.171 45.100 -0.371 0.000 0.784 61 G HN 0.037 nan 8.290 nan 0.000 0.538 62 I N 1.942 122.135 120.570 -0.628 0.000 2.127 62 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 62 I C 3.260 179.241 176.117 -0.227 0.000 1.075 62 I CA 1.554 62.517 61.300 -0.560 0.000 1.334 62 I CB -1.237 36.414 38.000 -0.580 0.000 1.040 62 I HN 0.271 nan 8.210 nan 0.000 0.405 63 A N 0.559 123.291 122.820 -0.146 0.000 1.933 63 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 63 A C 2.419 179.989 177.584 -0.023 0.000 1.175 63 A CA 1.766 53.780 52.037 -0.038 0.000 0.628 63 A CB -0.605 18.394 19.000 -0.002 0.000 0.814 63 A HN 0.447 nan 8.150 nan 0.000 0.444 64 A N -2.036 120.750 122.820 -0.056 0.000 2.169 64 A HA 0.401 4.721 4.320 -0.000 0.000 0.212 64 A C 1.885 179.465 177.584 -0.006 0.000 1.153 64 A CA 1.263 53.283 52.037 -0.029 0.000 0.756 64 A CB -0.795 18.178 19.000 -0.045 0.000 0.813 64 A HN 1.869 nan 8.150 nan 0.000 0.471 65 G N -1.086 107.719 108.800 0.009 0.000 2.148 65 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 65 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 65 G C 0.771 175.755 174.900 0.140 0.000 0.981 65 G CA 1.449 46.623 45.100 0.125 0.000 0.670 65 G HN 1.371 nan 8.290 nan 0.000 0.528 66 T N -2.346 112.217 114.554 0.015 0.000 3.044 66 T HA 0.535 4.885 4.350 -0.000 0.000 0.260 66 T C 0.933 175.595 174.700 -0.063 0.000 1.019 66 T CA 0.357 62.458 62.100 0.002 0.000 0.921 66 T CB 0.624 69.474 68.868 -0.030 0.000 1.053 66 T HN 1.003 nan 8.240 nan 0.000 0.533 67 L N 3.684 124.759 121.223 -0.247 0.000 2.601 67 L HA 0.221 4.561 4.340 -0.000 0.000 0.277 67 L C 0.140 176.952 176.870 -0.097 0.000 1.219 67 L CA 0.033 54.634 54.840 -0.398 0.000 0.915 67 L CB -0.074 41.369 42.059 -1.026 0.000 1.160 67 L HN 0.177 nan 8.230 nan 0.000 0.494 68 D N 7.099 127.472 120.400 -0.046 0.000 2.434 68 D HA 0.033 4.673 4.640 -0.000 0.000 0.252 68 D C -1.752 174.648 176.300 0.168 0.000 1.185 68 D CA -1.555 52.484 54.000 0.065 0.000 0.886 68 D CB 1.386 42.213 40.800 0.045 0.000 1.148 68 D HN 0.417 nan 8.370 nan 0.000 0.483 69 P HA -0.107 nan 4.420 nan 0.000 0.219 69 P C 0.915 178.416 177.300 0.334 0.000 1.146 69 P CA 0.804 64.107 63.100 0.339 0.000 0.808 69 P CB 0.249 32.090 31.700 0.234 0.000 0.779 70 N N -0.380 118.454 118.700 0.224 0.000 2.188 70 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 70 N C 1.695 177.320 175.510 0.192 0.000 1.018 70 N CA 1.437 54.605 53.050 0.196 0.000 0.858 70 N CB -0.534 38.032 38.487 0.132 0.000 0.989 70 N HN 0.102 nan 8.380 nan 0.000 0.426 71 A N 0.774 123.698 122.820 0.173 0.000 1.898 71 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 71 A C 2.110 179.838 177.584 0.239 0.000 1.181 71 A CA 0.883 53.016 52.037 0.160 0.000 0.620 71 A CB -0.936 18.126 19.000 0.103 0.000 0.819 71 A HN 0.376 nan 8.150 nan 0.000 0.442 72 Y N 0.871 121.283 120.300 0.186 0.000 2.128 72 Y HA -0.120 4.430 4.550 -0.000 0.000 0.284 72 Y C 2.420 178.516 175.900 0.327 0.000 1.154 72 Y CA 1.746 60.026 58.100 0.300 0.000 1.149 72 Y CB -0.747 37.954 38.460 0.401 0.000 0.976 72 Y HN 0.210 nan 8.280 nan 0.000 0.505 73 G N -1.468 107.521 108.800 0.315 0.000 2.394 73 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 73 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 73 G C 1.886 176.838 174.900 0.086 0.000 1.165 73 G CA 0.866 46.136 45.100 0.283 0.000 0.784 73 G HN 0.469 nan 8.290 nan 0.000 0.535 74 S N -0.469 115.297 115.700 0.110 0.000 2.370 74 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 74 S C 1.410 175.996 174.600 -0.024 0.000 1.033 74 S CA 0.648 58.881 58.200 0.055 0.000 1.011 74 S CB -0.345 62.896 63.200 0.069 0.000 0.852 74 S HN 0.197 nan 8.310 nan 0.000 0.457 78 Q N 0.571 120.296 119.800 -0.126 0.000 2.170 78 Q HA -0.208 4.132 4.340 -0.000 0.000 0.203 78 Q C 1.481 177.438 176.000 -0.072 0.000 0.976 78 Q CA 1.835 57.586 55.803 -0.087 0.000 0.858 78 Q CB -0.073 28.608 28.738 -0.094 0.000 0.907 78 Q HN 0.638 nan 8.270 nan 0.000 0.433 79 D N -0.105 120.207 120.400 -0.147 0.000 2.178 79 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 79 D C 1.852 177.836 176.300 -0.527 0.000 0.974 79 D CA 1.157 55.069 54.000 -0.146 0.000 0.841 79 D CB -0.317 40.505 40.800 0.036 0.000 0.953 79 D HN 0.355 nan 8.370 nan 0.000 0.478 80 G N 0.118 108.312 108.800 -1.010 0.000 2.421 80 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 80 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 80 G C 1.592 175.751 174.900 -1.235 0.000 1.171 80 G CA 0.795 44.767 45.100 -1.879 0.000 0.775 80 G HN 0.316 nan 8.290 nan 0.000 0.543 81 Y N 0.312 120.249 120.300 -0.604 0.000 2.114 81 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 81 Y C 2.491 178.279 175.900 -0.188 0.000 1.165 81 Y CA 2.198 60.160 58.100 -0.231 0.000 1.148 81 Y CB -0.578 37.825 38.460 -0.096 0.000 0.972 81 Y HN 0.276 nan 8.280 nan 0.000 0.504 82 Y N -0.059 120.098 120.300 -0.238 0.000 2.128 82 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 82 Y C 2.490 178.205 175.900 -0.309 0.000 1.154 82 Y CA 1.926 59.856 58.100 -0.283 0.000 1.149 82 Y CB -0.937 37.405 38.460 -0.196 0.000 0.976 82 Y HN 0.298 nan 8.280 nan 0.000 0.505 83 C N -0.219 118.963 119.300 -0.196 0.000 2.457 83 C HA -0.099 4.361 4.460 -0.000 0.000 0.278 83 C C 2.504 177.498 174.990 0.007 0.000 1.309 83 C CA 0.406 59.397 59.018 -0.044 0.000 1.735 83 C CB -1.724 26.091 27.740 0.126 0.000 1.992 83 C HN 0.569 nan 8.230 nan 0.000 0.493 84 F N 1.646 121.496 119.950 -0.167 0.000 2.126 84 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 84 F C 2.581 178.230 175.800 -0.252 0.000 1.096 84 F CA 1.302 59.209 58.000 -0.156 0.000 1.255 84 F CB -1.036 37.858 39.000 -0.177 0.000 0.997 84 F HN 0.225 nan 8.300 nan 0.000 0.479 85 R N -0.349 120.002 120.500 -0.250 0.000 2.090 85 R HA -0.014 4.326 4.340 -0.000 0.000 0.228 85 R C 2.569 178.612 176.300 -0.428 0.000 1.110 85 R CA 0.949 56.821 56.100 -0.380 0.000 0.973 85 R CB -1.056 28.907 30.300 -0.562 0.000 0.869 85 R HN 0.372 nan 8.270 nan 0.000 0.440 86 G N 1.447 109.916 108.800 -0.551 0.000 2.418 86 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 86 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 86 G C 1.480 176.010 174.900 -0.618 0.000 1.158 86 G CA 0.255 44.936 45.100 -0.700 0.000 0.771 86 G HN 0.160 nan 8.290 nan 0.000 0.545 87 R N 0.849 121.139 120.500 -0.349 0.000 2.083 87 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 87 R C 1.926 178.142 176.300 -0.139 0.000 1.137 87 R CA 1.930 57.934 56.100 -0.161 0.000 0.951 87 R CB -0.641 29.724 30.300 0.108 0.000 0.851 87 R HN 0.215 nan 8.270 nan 0.000 0.434 88 D N 0.799 121.103 120.400 -0.161 0.000 2.144 88 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 88 D C 1.509 177.679 176.300 -0.216 0.000 0.984 88 D CA 1.155 55.062 54.000 -0.156 0.000 0.834 88 D CB -0.357 40.351 40.800 -0.153 0.000 0.955 88 D HN 0.282 nan 8.370 nan 0.000 0.465 89 D N -0.197 120.006 120.400 -0.328 0.000 2.123 89 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 89 D C 2.008 178.032 176.300 -0.459 0.000 0.992 89 D CA 0.817 54.564 54.000 -0.423 0.000 0.833 89 D CB -0.487 39.976 40.800 -0.562 0.000 0.954 89 D HN 0.317 nan 8.370 nan 0.000 0.455 90 Y N 1.344 121.395 120.300 -0.414 0.000 2.224 90 Y HA -0.092 4.458 4.550 -0.000 0.000 0.289 90 Y C 2.519 178.272 175.900 -0.244 0.000 1.146 90 Y CA 0.928 58.802 58.100 -0.377 0.000 1.182 90 Y CB -0.645 37.610 38.460 -0.342 0.000 0.983 90 Y HN -0.069 nan 8.280 nan 0.000 0.524 91 A N -0.609 122.190 122.820 -0.036 0.000 1.908 91 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 91 A C 2.309 179.851 177.584 -0.070 0.000 1.181 91 A CA 2.359 54.376 52.037 -0.034 0.000 0.627 91 A CB -1.259 17.716 19.000 -0.041 0.000 0.818 91 A HN 0.418 nan 8.150 nan 0.000 0.445 92 T N 0.281 114.754 114.554 -0.135 0.000 2.684 92 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 92 T C 2.218 176.818 174.700 -0.167 0.000 1.036 92 T CA 1.731 63.742 62.100 -0.149 0.000 1.148 92 T CB -0.478 68.275 68.868 -0.192 0.000 0.863 92 T HN 0.618 nan 8.240 nan 0.000 0.436 93 A N 1.333 123.983 122.820 -0.283 0.000 1.933 93 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 93 A C 2.632 180.177 177.584 -0.064 0.000 1.175 93 A CA 1.835 53.627 52.037 -0.407 0.000 0.628 93 A CB -1.062 17.284 19.000 -1.090 0.000 0.814 93 A HN 0.510 nan 8.150 nan 0.000 0.444 94 A N -0.996 121.865 122.820 0.069 0.000 1.877 94 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 94 A C 2.318 179.966 177.584 0.107 0.000 1.186 94 A CA 2.309 54.477 52.037 0.218 0.000 0.620 94 A CB -1.305 17.794 19.000 0.165 0.000 0.822 94 A HN 0.418 nan 8.150 nan 0.000 0.443 95 T N -0.825 113.750 114.554 0.034 0.000 2.708 95 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 95 T C 1.777 176.483 174.700 0.010 0.000 1.037 95 T CA 1.697 63.803 62.100 0.011 0.000 1.146 95 T CB -0.577 68.280 68.868 -0.018 0.000 0.865 95 T HN 0.554 nan 8.240 nan 0.000 0.435 96 C N 1.711 121.008 119.300 -0.005 0.000 2.500 96 C HA 0.554 5.014 4.460 -0.000 0.000 0.273 96 C C 1.594 176.600 174.990 0.025 0.000 1.428 96 C CA -1.290 57.721 59.018 -0.010 0.000 1.766 96 C CB -1.531 26.176 27.740 -0.054 0.000 1.817 96 C HN 0.562 nan 8.230 nan 0.000 0.543 97 A N 0.427 123.293 122.820 0.078 0.000 2.409 97 A HA 0.376 4.696 4.320 -0.000 0.000 0.262 97 A C 0.805 178.423 177.584 0.057 0.000 1.113 97 A CA 0.102 52.200 52.037 0.101 0.000 0.790 97 A CB 0.359 19.475 19.000 0.194 0.000 1.046 97 A HN 0.441 nan 8.150 nan 0.000 0.496 98 Q N 0.638 120.462 119.800 0.040 0.000 2.391 98 Q HA 0.061 4.401 4.340 -0.000 0.000 0.211 98 Q C 0.012 176.030 176.000 0.030 0.000 0.908 98 Q CA 0.793 56.614 55.803 0.030 0.000 0.920 98 Q CB 0.189 28.942 28.738 0.025 0.000 1.056 98 Q HN 0.931 nan 8.270 nan 0.000 0.523 99 D N -0.117 120.300 120.400 0.027 0.000 2.371 99 D HA -0.033 4.607 4.640 -0.000 0.000 0.256 99 D C 0.865 177.176 176.300 0.018 0.000 1.193 99 D CA 0.033 54.052 54.000 0.032 0.000 0.881 99 D CB 0.916 41.736 40.800 0.033 0.000 1.143 99 D HN -0.049 nan 8.370 nan 0.000 0.473 100 E N 2.021 122.238 120.200 0.029 0.000 2.110 100 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 100 E C 1.452 178.061 176.600 0.014 0.000 0.988 100 E CA 1.620 58.033 56.400 0.022 0.000 0.804 100 E CB -0.113 29.601 29.700 0.023 0.000 0.745 100 E HN 0.595 nan 8.360 nan 0.000 0.458 101 T N 0.922 115.491 114.554 0.025 0.000 2.708 101 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 101 T C 1.823 176.487 174.700 -0.060 0.000 1.037 101 T CA 1.407 63.518 62.100 0.018 0.000 1.146 101 T CB -0.268 68.644 68.868 0.073 0.000 0.865 101 T HN 0.138 nan 8.240 nan 0.000 0.435 102 L N 0.280 121.400 121.223 -0.171 0.000 2.093 102 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 102 L C 2.907 179.589 176.870 -0.314 0.000 1.085 102 L CA 1.210 55.780 54.840 -0.451 0.000 0.755 102 L CB -0.483 41.215 42.059 -0.601 0.000 0.904 102 L HN 0.183 nan 8.230 nan 0.000 0.435 103 R N 0.213 120.679 120.500 -0.056 0.000 2.083 103 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 103 R C 2.180 178.512 176.300 0.054 0.000 1.137 103 R CA 1.748 57.888 56.100 0.067 0.000 0.951 103 R CB -0.343 29.992 30.300 0.059 0.000 0.851 103 R HN 0.462 nan 8.270 nan 0.000 0.434 104 E N -0.171 120.043 120.200 0.023 0.000 2.077 104 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 104 E C 1.764 178.387 176.600 0.038 0.000 0.989 104 E CA 1.105 57.525 56.400 0.033 0.000 0.800 104 E CB -0.201 29.520 29.700 0.035 0.000 0.746 104 E HN 0.218 nan 8.360 nan 0.000 0.452 105 F N 0.944 120.801 119.950 -0.154 0.000 2.075 105 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 105 F C 1.852 177.606 175.800 -0.077 0.000 1.113 105 F CA 1.402 59.294 58.000 -0.180 0.000 1.218 105 F CB -0.231 38.566 39.000 -0.338 0.000 0.984 105 F HN -0.088 nan 8.300 nan 0.000 0.472 106 F N 0.991 120.950 119.950 0.016 0.000 2.134 106 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 106 F C 2.513 178.236 175.800 -0.128 0.000 1.097 106 F CA 1.571 59.544 58.000 -0.045 0.000 1.264 106 F CB -1.411 37.665 39.000 0.126 0.000 1.001 106 F HN -0.007 nan 8.300 nan 0.000 0.479 107 K N 0.338 120.802 120.400 0.106 0.000 2.057 107 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 107 K C 2.240 178.809 176.600 -0.051 0.000 1.049 107 K CA 1.301 57.606 56.287 0.031 0.000 0.931 107 K CB -0.270 32.251 32.500 0.035 0.000 0.714 107 K HN 0.170 nan 8.250 nan 0.000 0.440 108 A N 1.291 124.047 122.820 -0.107 0.000 1.930 108 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 108 A C 1.852 179.300 177.584 -0.228 0.000 1.175 108 A CA 1.220 53.172 52.037 -0.141 0.000 0.627 108 A CB -0.264 18.656 19.000 -0.133 0.000 0.815 108 A HN 0.162 nan 8.150 nan 0.000 0.443 109 K N 0.115 120.249 120.400 -0.443 0.000 2.057 109 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 109 K C 2.250 178.620 176.600 -0.383 0.000 1.049 109 K CA 1.328 57.242 56.287 -0.622 0.000 0.931 109 K CB -0.838 30.837 32.500 -1.375 0.000 0.714 109 K HN 0.444 nan 8.250 nan 0.000 0.440 110 A N 1.719 124.377 122.820 -0.269 0.000 1.908 110 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 110 A C 2.199 179.814 177.584 0.052 0.000 1.181 110 A CA 2.107 54.112 52.037 -0.053 0.000 0.627 110 A CB -0.344 18.655 19.000 -0.002 0.000 0.818 110 A HN 0.218 nan 8.150 nan 0.000 0.445 111 K N 0.405 120.812 120.400 0.012 0.000 2.057 111 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 111 K C 2.108 178.758 176.600 0.083 0.000 1.049 111 K CA 1.951 58.264 56.287 0.043 0.000 0.931 111 K CB -0.540 31.965 32.500 0.008 0.000 0.714 111 K HN 0.347 nan 8.250 nan 0.000 0.440 112 S N -0.257 115.488 115.700 0.074 0.000 2.382 112 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 112 S C 1.682 176.430 174.600 0.246 0.000 1.027 112 S CA 1.247 59.514 58.200 0.113 0.000 0.991 112 S CB -0.488 62.760 63.200 0.080 0.000 0.823 112 S HN 0.321 nan 8.310 nan 0.000 0.469 113 Y N 2.102 122.512 120.300 0.183 0.000 2.200 113 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 113 Y C 2.376 178.439 175.900 0.273 0.000 1.137 113 Y CA 1.005 59.293 58.100 0.313 0.000 1.163 113 Y CB -0.462 38.093 38.460 0.157 0.000 0.988 113 Y HN 0.185 nan 8.280 nan 0.000 0.518 114 D N 0.057 120.648 120.400 0.319 0.000 2.123 114 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 114 D C 1.908 178.322 176.300 0.189 0.000 0.992 114 D CA 1.553 55.695 54.000 0.237 0.000 0.833 114 D CB -0.182 40.709 40.800 0.152 0.000 0.954 114 D HN 0.500 nan 8.370 nan 0.000 0.455 115 E N -0.511 119.775 120.200 0.143 0.000 2.051 115 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 115 E C 2.052 178.683 176.600 0.052 0.000 0.991 115 E CA 0.623 57.070 56.400 0.078 0.000 0.799 115 E CB -0.226 29.500 29.700 0.044 0.000 0.748 115 E HN 0.318 nan 8.360 nan 0.000 0.449 116 Y N 2.221 122.497 120.300 -0.040 0.000 2.224 116 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 116 Y C 1.646 177.517 175.900 -0.049 0.000 1.146 116 Y CA 1.381 59.398 58.100 -0.139 0.000 1.182 116 Y CB -0.110 38.175 38.460 -0.293 0.000 0.983 116 Y HN -0.029 nan 8.280 nan 0.000 0.524 117 N N 0.775 119.494 118.700 0.032 0.000 2.520 117 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 117 N C 1.427 176.949 175.510 0.020 0.000 1.068 117 N CA 1.119 54.238 53.050 0.115 0.000 0.911 117 N CB -0.253 38.480 38.487 0.409 0.000 0.961 117 N HN 0.577 nan 8.380 nan 0.000 0.446 118 E N -0.254 119.950 120.200 0.008 0.000 2.130 118 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 118 E C 1.741 178.279 176.600 -0.102 0.000 0.998 118 E CA 1.849 58.273 56.400 0.039 0.000 0.806 118 E CB -0.194 29.495 29.700 -0.018 0.000 0.738 118 E HN 0.558 nan 8.360 nan 0.000 0.459 119 T N -0.949 113.384 114.554 -0.370 0.000 2.759 119 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 119 T C 1.655 176.202 174.700 -0.254 0.000 1.042 119 T CA 1.252 63.098 62.100 -0.425 0.000 1.140 119 T CB -0.522 67.889 68.868 -0.761 0.000 0.864 119 T HN 0.161 nan 8.240 nan 0.000 0.455 120 Y N 1.085 121.309 120.300 -0.127 0.000 2.263 120 Y HA 0.031 4.581 4.550 -0.000 0.000 0.292 120 Y C 2.943 178.900 175.900 0.095 0.000 1.130 120 Y CA 0.673 58.756 58.100 -0.029 0.000 1.179 120 Y CB -0.588 37.695 38.460 -0.295 0.000 0.998 120 Y HN 0.355 nan 8.280 nan 0.000 0.532 121 H N -0.422 118.839 119.070 0.320 0.000 2.363 121 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 121 H C 1.745 177.090 175.328 0.029 0.000 1.074 121 H CA 1.585 57.755 56.048 0.202 0.000 1.354 121 H CB -0.044 29.797 29.762 0.131 0.000 1.397 121 H HN 0.481 nan 8.280 nan 0.000 0.516 122 Q N -0.568 119.271 119.800 0.066 0.000 2.178 122 Q HA 0.015 4.355 4.340 -0.000 0.000 0.195 122 Q C 2.188 177.985 176.000 -0.339 0.000 0.960 122 Q CA 1.133 56.871 55.803 -0.108 0.000 0.843 122 Q CB 0.270 28.971 28.738 -0.062 0.000 0.927 122 Q HN 0.221 nan 8.270 nan 0.000 0.487 123 T N -0.246 114.171 114.554 -0.229 0.000 2.851 123 T HA -0.097 4.253 4.350 -0.000 0.000 0.262 123 T C 0.732 175.155 174.700 -0.462 0.000 1.043 123 T CA 0.942 62.852 62.100 -0.317 0.000 1.140 123 T CB -0.148 68.607 68.868 -0.188 0.000 0.872 123 T HN 0.344 nan 8.240 nan 0.000 0.446 124 W N 0.688 121.911 121.300 -0.127 0.000 3.278 124 W HA 0.285 4.945 4.660 -0.000 0.000 0.308 124 W C 0.354 176.973 176.519 0.167 0.000 1.253 124 W CA -0.406 56.989 57.345 0.083 0.000 1.759 124 W CB -0.021 29.546 29.460 0.179 0.000 1.093 124 W HN 0.366 nan 8.180 nan 0.000 0.648 125 H N -0.870 118.369 119.070 0.282 0.000 2.903 125 H HA -0.151 4.405 4.556 -0.000 0.000 0.285 125 H C -0.305 175.189 175.328 0.277 0.000 1.231 125 H CA 0.973 57.155 56.048 0.224 0.000 1.135 125 H CB -2.037 27.808 29.762 0.139 0.000 1.328 125 H HN 0.140 nan 8.280 nan 0.000 0.388 126 L N 0.617 122.090 121.223 0.418 0.000 2.282 126 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 126 L C 1.763 178.920 176.870 0.478 0.000 1.033 126 L CA -0.230 54.874 54.840 0.441 0.000 0.807 126 L CB 1.939 44.291 42.059 0.487 0.000 1.209 126 L HN 0.040 nan 8.230 nan 0.000 0.423 127 R N 2.212 122.900 120.500 0.313 0.000 2.066 127 R HA 0.070 4.410 4.340 -0.000 0.000 0.224 127 R C -0.016 176.277 176.300 -0.011 0.000 1.122 127 R CA 0.924 57.133 56.100 0.181 0.000 0.974 127 R CB 0.565 30.919 30.300 0.090 0.000 0.871 127 R HN 0.855 nan 8.270 nan 0.000 0.435 128 E N -3.434 116.728 120.200 -0.064 0.000 2.417 128 E HA 0.203 4.553 4.350 -0.000 0.000 0.280 128 E C -0.494 176.138 176.600 0.054 0.000 1.112 128 E CA -0.086 56.128 56.400 -0.311 0.000 0.863 128 E CB 0.636 30.230 29.700 -0.178 0.000 1.346 128 E HN -0.027 nan 8.360 nan 0.000 0.443 129 A N 1.128 124.008 122.820 0.100 0.000 1.972 129 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 129 A C 2.134 179.871 177.584 0.255 0.000 1.169 129 A CA 2.429 54.632 52.037 0.275 0.000 0.635 129 A CB -0.924 18.087 19.000 0.018 0.000 0.810 129 A HN 0.728 nan 8.150 nan 0.000 0.446 130 S N -0.774 115.002 115.700 0.126 0.000 2.474 130 S HA 0.091 4.561 4.470 -0.000 0.000 0.235 130 S C 1.670 176.332 174.600 0.104 0.000 0.997 130 S CA 1.029 59.292 58.200 0.105 0.000 0.949 130 S CB -0.606 62.623 63.200 0.049 0.000 0.766 130 S HN 0.645 nan 8.310 nan 0.000 0.517 131 G N 0.760 109.631 108.800 0.118 0.000 2.985 131 G HA2 0.423 4.383 3.960 -0.000 0.000 0.209 131 G HA3 0.423 4.383 3.960 -0.000 0.000 0.209 131 G C 0.213 175.191 174.900 0.130 0.000 1.165 131 G CA -0.264 44.903 45.100 0.112 0.000 0.776 131 G HN 0.467 nan 8.290 nan 0.000 0.541 132 L N 0.103 121.421 121.223 0.157 0.000 2.333 132 L HA 0.585 4.925 4.340 -0.000 0.000 0.269 132 L C -0.598 176.290 176.870 0.031 0.000 1.010 132 L CA -1.107 53.803 54.840 0.117 0.000 0.818 132 L CB 2.413 44.579 42.059 0.178 0.000 1.306 132 L HN -0.146 nan 8.230 nan 0.000 0.430 133 I N 3.131 123.676 120.570 -0.041 0.000 2.371 133 I HA 0.277 4.447 4.170 -0.000 0.000 0.282 133 I C -1.953 174.033 176.117 -0.218 0.000 1.031 133 I CA -1.613 59.625 61.300 -0.103 0.000 1.180 133 I CB 1.109 39.078 38.000 -0.051 0.000 1.336 133 I HN 0.374 nan 8.210 nan 0.000 0.467 134 P HA 0.174 nan 4.420 nan 0.000 0.271 134 P C 0.288 177.427 177.300 -0.269 0.000 1.218 134 P CA -0.102 62.668 63.100 -0.551 0.000 0.780 134 P CB 0.860 31.911 31.700 -1.082 0.000 0.901 135 G N 0.943 109.627 108.800 -0.193 0.000 2.636 135 G HA2 0.116 4.076 3.960 -0.000 0.000 0.246 135 G HA3 0.116 4.076 3.960 -0.000 0.000 0.246 135 G C 1.026 175.869 174.900 -0.096 0.000 1.216 135 G CA -0.227 44.806 45.100 -0.112 0.000 0.854 135 G HN 0.467 nan 8.290 nan 0.000 0.572 136 T N 0.483 115.005 114.554 -0.054 0.000 2.720 136 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 136 T C 1.882 176.578 174.700 -0.006 0.000 1.037 136 T CA 1.806 63.890 62.100 -0.027 0.000 1.144 136 T CB -0.172 68.690 68.868 -0.009 0.000 0.864 136 T HN 0.519 nan 8.240 nan 0.000 0.444 137 D N 0.548 120.950 120.400 0.003 0.000 2.117 137 D HA 0.007 4.647 4.640 -0.000 0.000 0.198 137 D C 2.060 178.379 176.300 0.032 0.000 0.982 137 D CA 0.614 54.640 54.000 0.044 0.000 0.828 137 D CB -0.345 40.481 40.800 0.043 0.000 0.967 137 D HN 0.265 nan 8.370 nan 0.000 0.464 138 I N 1.086 121.667 120.570 0.018 0.000 2.315 138 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 138 I C 2.175 178.360 176.117 0.113 0.000 1.117 138 I CA 1.193 62.543 61.300 0.084 0.000 1.404 138 I CB 0.012 38.038 38.000 0.043 0.000 1.071 138 I HN -0.158 nan 8.210 nan 0.000 0.419 139 K N 0.254 120.662 120.400 0.013 0.000 2.026 139 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 139 K C 1.727 178.346 176.600 0.031 0.000 1.048 139 K CA 1.994 58.314 56.287 0.055 0.000 0.929 139 K CB -0.171 32.313 32.500 -0.027 0.000 0.713 139 K HN 0.268 nan 8.250 nan 0.000 0.439 140 D N -0.227 120.149 120.400 -0.039 0.000 2.123 140 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 140 D C 1.732 177.801 176.300 -0.384 0.000 0.992 140 D CA 0.907 54.833 54.000 -0.123 0.000 0.833 140 D CB -0.382 40.391 40.800 -0.044 0.000 0.954 140 D HN 0.242 nan 8.370 nan 0.000 0.455 141 Y N 1.694 121.532 120.300 -0.771 0.000 2.097 141 Y HA -0.173 4.377 4.550 -0.000 0.000 0.282 141 Y C 2.268 178.057 175.900 -0.185 0.000 1.152 141 Y CA 1.302 58.918 58.100 -0.807 0.000 1.136 141 Y CB -0.935 37.273 38.460 -0.420 0.000 0.975 141 Y HN -0.048 nan 8.280 nan 0.000 0.498 142 A N 0.087 122.912 122.820 0.010 0.000 1.902 142 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 142 A C 2.010 179.549 177.584 -0.075 0.000 1.181 142 A CA 1.928 53.895 52.037 -0.117 0.000 0.623 142 A CB -0.812 18.156 19.000 -0.053 0.000 0.818 142 A HN 0.478 nan 8.150 nan 0.000 0.443 143 D N -1.765 118.638 120.400 0.005 0.000 2.144 143 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 143 D C 1.643 178.002 176.300 0.099 0.000 0.984 143 D CA 1.375 55.395 54.000 0.033 0.000 0.834 143 D CB -0.415 40.414 40.800 0.049 0.000 0.955 143 D HN 0.582 nan 8.370 nan 0.000 0.465 144 Y N 1.861 122.161 120.300 0.000 0.000 2.145 144 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 144 Y C 2.077 178.043 175.900 0.111 0.000 1.145 144 Y CA 1.605 59.768 58.100 0.106 0.000 1.148 144 Y CB -0.085 38.482 38.460 0.179 0.000 0.981 144 Y HN -0.008 nan 8.280 nan 0.000 0.507 145 E N -0.331 119.897 120.200 0.046 0.000 2.077 145 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 145 E C 2.347 178.805 176.600 -0.236 0.000 0.989 145 E CA 1.006 57.316 56.400 -0.150 0.000 0.800 145 E CB -0.338 29.218 29.700 -0.239 0.000 0.746 145 E HN 0.553 nan 8.360 nan 0.000 0.452 146 A N 0.845 123.555 122.820 -0.182 0.000 1.933 146 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 146 A C 2.029 179.527 177.584 -0.143 0.000 1.175 146 A CA 1.344 53.272 52.037 -0.182 0.000 0.628 146 A CB -0.721 18.197 19.000 -0.136 0.000 0.814 146 A HN 0.416 nan 8.150 nan 0.000 0.444 147 Y N 0.852 121.035 120.300 -0.195 0.000 2.114 147 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 147 Y C 2.280 178.038 175.900 -0.238 0.000 1.143 147 Y CA 2.023 60.009 58.100 -0.189 0.000 1.135 147 Y CB -0.575 37.783 38.460 -0.169 0.000 0.980 147 Y HN 0.054 nan 8.280 nan 0.000 0.499 148 V N 0.921 120.554 119.914 -0.469 0.000 2.282 148 V HA -0.386 3.734 4.120 -0.000 0.000 0.249 148 V C 2.757 178.608 176.094 -0.405 0.000 1.057 148 V CA 2.112 64.116 62.300 -0.494 0.000 1.032 148 V CB -1.784 29.825 31.823 -0.357 0.000 0.645 148 V HN 0.605 nan 8.190 nan 0.000 0.447 149 A N 0.196 122.794 122.820 -0.369 0.000 1.908 149 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 149 A C 2.315 179.715 177.584 -0.305 0.000 1.181 149 A CA 2.159 53.975 52.037 -0.368 0.000 0.627 149 A CB -0.992 17.770 19.000 -0.396 0.000 0.818 149 A HN 0.580 nan 8.150 nan 0.000 0.445 150 G N -2.440 106.186 108.800 -0.291 0.000 2.719 150 G HA2 0.229 4.189 3.960 -0.000 0.000 0.211 150 G HA3 0.229 4.189 3.960 -0.000 0.000 0.211 150 G C 1.324 176.081 174.900 -0.238 0.000 1.140 150 G CA 1.041 46.006 45.100 -0.224 0.000 0.790 150 G HN 0.484 nan 8.290 nan 0.000 0.529 151 S N -0.518 114.951 115.700 -0.385 0.000 2.549 151 S HA 0.418 4.888 4.470 -0.000 0.000 0.225 151 S C 0.526 174.919 174.600 -0.345 0.000 1.039 151 S CA -0.357 57.605 58.200 -0.397 0.000 0.942 151 S CB 0.450 63.280 63.200 -0.617 0.000 0.881 151 S HN 0.098 nan 8.310 nan 0.000 0.503 152 L N 1.110 122.129 121.223 -0.340 0.000 2.304 152 L HA 0.724 5.064 4.340 -0.000 0.000 0.268 152 L C 0.357 177.233 176.870 0.010 0.000 1.010 152 L CA -1.265 53.484 54.840 -0.152 0.000 0.813 152 L CB 0.793 42.733 42.059 -0.198 0.000 1.315 152 L HN 0.087 nan 8.230 nan 0.000 0.445 153 A N 0.543 123.471 122.820 0.179 0.000 2.520 153 A HA 0.100 4.420 4.320 -0.000 0.000 0.235 153 A C 1.305 178.936 177.584 0.078 0.000 1.065 153 A CA 0.160 52.272 52.037 0.125 0.000 0.764 153 A CB 0.196 19.268 19.000 0.121 0.000 1.002 153 A HN 0.841 nan 8.150 nan 0.000 0.502 154 S N 2.398 118.114 115.700 0.028 0.000 2.372 154 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 154 S C -0.592 174.064 174.600 0.094 0.000 1.044 154 S CA 2.251 60.505 58.200 0.089 0.000 1.050 154 S CB -1.218 62.058 63.200 0.126 0.000 0.901 154 S HN 0.775 nan 8.310 nan 0.000 0.447 155 P HA -0.002 nan 4.420 nan 0.000 0.225 155 P C 0.122 177.389 177.300 -0.056 0.000 1.148 155 P CA 0.729 63.750 63.100 -0.132 0.000 0.779 155 P CB -0.073 31.486 31.700 -0.234 0.000 0.780 159 V N 1.050 121.135 119.914 0.286 0.000 2.270 159 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 159 V C 1.620 177.932 176.094 0.363 0.000 1.043 159 V CA 2.196 64.710 62.300 0.356 0.000 1.014 159 V CB -0.499 31.547 31.823 0.372 0.000 0.645 159 V HN 0.487 nan 8.190 nan 0.000 0.447 163 P HA -0.184 nan 4.420 nan 0.000 0.215 163 P C 1.711 179.209 177.300 0.330 0.000 1.157 163 P CA 2.225 65.411 63.100 0.143 0.000 0.874 163 P CB -0.185 31.459 31.700 -0.093 0.000 0.790 164 C N -1.055 118.427 119.300 0.303 0.000 2.432 164 C HA 0.008 4.468 4.460 -0.000 0.000 0.280 164 C C 2.228 177.307 174.990 0.148 0.000 1.353 164 C CA 0.476 59.623 59.018 0.215 0.000 1.766 164 C CB -1.729 26.074 27.740 0.104 0.000 1.924 164 C HN 0.204 nan 8.230 nan 0.000 0.509 165 E N -1.068 119.282 120.200 0.250 0.000 2.230 165 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 165 E C 1.625 178.419 176.600 0.323 0.000 0.987 165 E CA 0.986 57.555 56.400 0.281 0.000 0.841 165 E CB -0.204 29.692 29.700 0.327 0.000 0.783 165 E HN 0.866 nan 8.360 nan 0.000 0.481 166 Y N 0.599 121.044 120.300 0.241 0.000 2.441 166 Y HA 0.022 4.572 4.550 -0.000 0.000 0.288 166 Y C 1.981 178.017 175.900 0.226 0.000 1.118 166 Y CA 0.198 58.401 58.100 0.172 0.000 1.215 166 Y CB 0.060 38.569 38.460 0.082 0.000 1.118 166 Y HN -0.039 nan 8.280 nan 0.000 0.547 167 L N -0.660 120.769 121.223 0.344 0.000 2.046 167 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 167 L C 1.666 178.818 176.870 0.470 0.000 1.077 167 L CA 1.982 57.073 54.840 0.418 0.000 0.747 167 L CB -0.930 41.472 42.059 0.571 0.000 0.896 167 L HN 0.282 nan 8.230 nan 0.000 0.432 168 W N 0.316 121.763 121.300 0.245 0.000 2.355 168 W HA -0.039 4.621 4.660 -0.000 0.000 0.309 168 W C -0.189 176.426 176.519 0.160 0.000 1.206 168 W CA 1.245 58.771 57.345 0.302 0.000 1.284 168 W CB -2.362 27.267 29.460 0.280 0.000 1.145 168 W HN 0.210 nan 8.180 nan 0.000 0.502 169 P HA -0.222 nan 4.420 nan 0.000 0.216 169 P C 1.367 178.696 177.300 0.048 0.000 1.150 169 P CA 1.904 65.052 63.100 0.079 0.000 0.837 169 P CB -0.434 31.253 31.700 -0.021 0.000 0.786 170 W N 0.495 121.641 121.300 -0.257 0.000 2.358 170 W HA -0.136 4.524 4.660 -0.000 0.000 0.303 170 W C 2.079 178.600 176.519 0.004 0.000 1.208 170 W CA 1.316 58.522 57.345 -0.231 0.000 1.274 170 W CB -0.811 28.368 29.460 -0.470 0.000 1.138 170 W HN -0.220 nan 8.180 nan 0.000 0.515 171 I N 0.560 121.270 120.570 0.234 0.000 2.179 171 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 171 I C 2.634 178.752 176.117 0.001 0.000 1.088 171 I CA 1.566 62.833 61.300 -0.056 0.000 1.357 171 I CB -1.089 36.698 38.000 -0.355 0.000 1.051 171 I HN 0.091 nan 8.210 nan 0.000 0.409 172 A N 1.028 123.993 122.820 0.243 0.000 1.883 172 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 172 A C 2.051 179.703 177.584 0.113 0.000 1.186 172 A CA 2.087 54.308 52.037 0.307 0.000 0.624 172 A CB -0.716 18.427 19.000 0.238 0.000 0.822 172 A HN 0.426 nan 8.150 nan 0.000 0.444 173 N N -1.165 117.546 118.700 0.020 0.000 2.244 173 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 173 N C 1.397 176.852 175.510 -0.092 0.000 1.016 173 N CA 1.331 54.358 53.050 -0.040 0.000 0.866 173 N CB -0.585 37.865 38.487 -0.061 0.000 0.980 173 N HN 0.544 nan 8.380 nan 0.000 0.430 174 F N 1.471 121.216 119.950 -0.341 0.000 2.102 174 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 174 F C 1.907 177.653 175.800 -0.089 0.000 1.105 174 F CA 1.114 58.911 58.000 -0.338 0.000 1.239 174 F CB -0.193 38.417 39.000 -0.650 0.000 0.991 174 F HN -0.074 nan 8.300 nan 0.000 0.474 175 L N -0.175 121.169 121.223 0.202 0.000 2.492 175 L HA -0.079 4.261 4.340 -0.000 0.000 0.223 175 L C 1.981 178.934 176.870 0.138 0.000 1.132 175 L CA 0.567 55.539 54.840 0.220 0.000 0.850 175 L CB -0.769 41.361 42.059 0.117 0.000 0.966 175 L HN 0.156 nan 8.230 nan 0.000 0.454 176 D N 1.253 121.690 120.400 0.062 0.000 2.127 176 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 176 D C 1.987 178.272 176.300 -0.024 0.000 1.000 176 D CA 1.879 55.893 54.000 0.023 0.000 0.839 176 D CB -0.050 40.746 40.800 -0.006 0.000 0.955 176 D HN 0.263 nan 8.370 nan 0.000 0.446 177 G N -2.206 106.529 108.800 -0.109 0.000 2.776 177 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.209 177 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.209 177 G C 0.898 175.587 174.900 -0.352 0.000 1.145 177 G CA 0.226 45.182 45.100 -0.241 0.000 0.791 177 G HN 0.335 nan 8.290 nan 0.000 0.530 178 Y N 0.206 120.454 120.300 -0.087 0.000 2.467 178 Y HA 0.253 4.803 4.550 -0.000 0.000 0.250 178 Y C 0.726 176.606 175.900 -0.033 0.000 1.155 178 Y CA 0.018 58.085 58.100 -0.055 0.000 1.249 178 Y CB 0.838 39.276 38.460 -0.036 0.000 1.146 178 Y HN -0.053 nan 8.280 nan 0.000 0.524 179 T N 2.828 117.431 114.554 0.083 0.000 2.842 179 T HA 0.321 4.671 4.350 -0.000 0.000 0.308 179 T C -2.720 171.991 174.700 0.019 0.000 1.041 179 T CA -1.705 60.426 62.100 0.052 0.000 0.964 179 T CB 1.295 70.195 68.868 0.054 0.000 0.972 179 T HN -0.224 nan 8.240 nan 0.000 0.460 180 P HA 0.083 nan 4.420 nan 0.000 0.266 180 P C 1.333 178.634 177.300 0.002 0.000 1.195 180 P CA -0.182 62.918 63.100 -0.000 0.000 0.768 180 P CB 0.461 32.161 31.700 0.001 0.000 0.838 181 T N -1.893 112.661 114.554 0.000 0.000 2.929 181 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 181 T C 0.991 175.696 174.700 0.009 0.000 1.085 181 T CA 1.131 63.236 62.100 0.007 0.000 1.125 181 T CB -0.586 68.286 68.868 0.007 0.000 0.874 181 T HN 0.280 nan 8.240 nan 0.000 0.494 182 N N 1.929 120.631 118.700 0.004 0.000 2.251 182 N HA 0.154 4.894 4.740 -0.000 0.000 0.217 182 N C 0.187 175.696 175.510 -0.001 0.000 1.124 182 N CA 0.083 53.135 53.050 0.004 0.000 0.843 182 N CB 0.619 39.107 38.487 0.002 0.000 1.024 182 N HN 0.658 nan 8.380 nan 0.000 0.501 183 S N -0.242 115.458 115.700 -0.000 0.000 2.652 183 S HA 0.227 4.697 4.470 -0.000 0.000 0.270 183 S C 1.278 175.866 174.600 -0.019 0.000 1.243 183 S CA -0.659 57.540 58.200 -0.002 0.000 0.999 183 S CB 1.627 64.832 63.200 0.010 0.000 0.973 183 S HN 0.040 nan 8.310 nan 0.000 0.544 184 L N 0.295 121.493 121.223 -0.041 0.000 2.141 184 L HA 0.155 4.495 4.340 -0.000 0.000 0.209 184 L C 1.034 177.746 176.870 -0.263 0.000 1.094 184 L CA 1.616 56.365 54.840 -0.150 0.000 0.763 184 L CB -0.633 41.288 42.059 -0.229 0.000 0.908 184 L HN 0.830 nan 8.230 nan 0.000 0.437 185 Y N -1.839 118.363 120.300 -0.162 0.000 2.571 185 Y HA 0.169 4.719 4.550 -0.000 0.000 0.275 185 Y C 2.045 177.630 175.900 -0.525 0.000 1.179 185 Y CA -0.256 57.551 58.100 -0.490 0.000 1.242 185 Y CB -0.138 38.026 38.460 -0.493 0.000 1.126 185 Y HN 0.075 nan 8.280 nan 0.000 0.524 186 R N 1.349 121.761 120.500 -0.147 0.000 2.127 186 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 186 R C 1.734 177.947 176.300 -0.144 0.000 1.134 186 R CA 2.036 58.086 56.100 -0.083 0.000 0.975 186 R CB -1.182 29.112 30.300 -0.011 0.000 0.865 186 R HN 0.471 nan 8.270 nan 0.000 0.447 187 F N -2.236 117.614 119.950 -0.168 0.000 2.192 187 F HA -0.132 4.395 4.527 -0.000 0.000 0.301 187 F C 1.934 177.419 175.800 -0.524 0.000 1.079 187 F CA 0.835 58.556 58.000 -0.464 0.000 1.303 187 F CB -1.216 37.320 39.000 -0.773 0.000 1.024 187 F HN 0.073 nan 8.300 nan 0.000 0.494 188 W N 1.462 122.133 121.300 -1.050 0.000 2.358 188 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 188 W C 2.137 178.619 176.519 -0.061 0.000 1.208 188 W CA 1.780 58.865 57.345 -0.433 0.000 1.274 188 W CB -0.061 29.187 29.460 -0.352 0.000 1.138 188 W HN -0.019 nan 8.180 nan 0.000 0.515 189 I N 0.640 121.335 120.570 0.208 0.000 2.179 189 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 189 I C 2.209 178.389 176.117 0.105 0.000 1.088 189 I CA 1.593 63.014 61.300 0.202 0.000 1.357 189 I CB -1.669 36.417 38.000 0.143 0.000 1.051 189 I HN 0.064 nan 8.210 nan 0.000 0.409 190 E N -0.188 120.065 120.200 0.088 0.000 2.072 190 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 190 E C 2.154 178.930 176.600 0.293 0.000 0.985 190 E CA 1.103 57.601 56.400 0.165 0.000 0.801 190 E CB -0.341 29.472 29.700 0.187 0.000 0.750 190 E HN 0.523 nan 8.360 nan 0.000 0.452 191 W N 1.318 122.649 121.300 0.052 0.000 2.436 191 W HA 0.045 4.705 4.660 -0.000 0.000 0.284 191 W C 1.762 178.219 176.519 -0.104 0.000 1.225 191 W CA 0.280 57.629 57.345 0.007 0.000 1.271 191 W CB -0.633 28.874 29.460 0.078 0.000 1.114 191 W HN 0.107 nan 8.180 nan 0.000 0.559 192 N N -1.127 117.589 118.700 0.027 0.000 2.348 192 N HA 0.063 4.803 4.740 -0.000 0.000 0.183 192 N C 1.127 176.625 175.510 -0.020 0.000 1.094 192 N CA 0.598 53.588 53.050 -0.101 0.000 0.885 192 N CB 0.409 38.613 38.487 -0.473 0.000 1.065 192 N HN -0.048 nan 8.380 nan 0.000 0.472 193 G N -0.522 108.292 108.800 0.024 0.000 2.563 193 G HA2 0.507 4.466 3.960 -0.000 0.000 0.283 193 G HA3 0.507 4.466 3.960 -0.000 0.000 0.283 193 G C 0.407 175.326 174.900 0.032 0.000 1.309 193 G CA 0.396 45.520 45.100 0.041 0.000 1.022 193 G HN 0.356 nan 8.290 nan 0.000 0.501 194 G N -1.970 106.850 108.800 0.032 0.000 2.549 194 G HA2 0.128 4.088 3.960 -0.000 0.000 0.404 194 G HA3 0.128 4.088 3.960 -0.000 0.000 0.404 194 G C -0.066 174.852 174.900 0.029 0.000 1.292 194 G CA -0.177 44.943 45.100 0.033 0.000 0.935 194 G HN 1.158 nan 8.290 nan 0.000 0.512 195 T N 3.246 117.822 114.554 0.038 0.000 2.853 195 T HA 0.449 4.799 4.350 -0.000 0.000 0.298 195 T C -1.751 172.910 174.700 -0.064 0.000 0.978 195 T CA 0.434 62.558 62.100 0.039 0.000 1.152 195 T CB 1.191 70.112 68.868 0.089 0.000 0.914 195 T HN 0.546 nan 8.240 nan 0.000 0.539 196 P HA 0.229 nan 4.420 nan 0.000 0.225 196 P C 0.059 177.103 177.300 -0.427 0.000 1.813 196 P CA -0.308 62.626 63.100 -0.277 0.000 1.013 196 P CB -0.290 31.279 31.700 -0.218 0.000 1.961 197 N N 1.005 119.600 118.700 -0.174 0.000 2.166 197 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 197 N C 2.190 177.710 175.510 0.017 0.000 1.019 197 N CA 1.703 54.730 53.050 -0.037 0.000 0.856 197 N CB -0.471 38.034 38.487 0.030 0.000 0.993 197 N HN 0.315 nan 8.380 nan 0.000 0.426 198 G N 0.474 109.287 108.800 0.021 0.000 2.421 198 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 198 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 198 G C 1.590 176.590 174.900 0.167 0.000 1.171 198 G CA 0.876 46.037 45.100 0.103 0.000 0.775 198 G HN 0.397 nan 8.290 nan 0.000 0.543 199 A N 0.134 123.044 122.820 0.150 0.000 1.902 199 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 199 A C 2.277 179.963 177.584 0.170 0.000 1.181 199 A CA 1.630 53.827 52.037 0.268 0.000 0.623 199 A CB -0.641 18.601 19.000 0.402 0.000 0.818 199 A HN 0.356 nan 8.150 nan 0.000 0.443 200 Y N 0.101 120.350 120.300 -0.086 0.000 2.181 200 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 200 Y C 1.813 177.591 175.900 -0.204 0.000 1.146 200 Y CA 0.509 58.393 58.100 -0.360 0.000 1.164 200 Y CB -1.160 37.167 38.460 -0.222 0.000 0.982 200 Y HN 0.525 nan 8.280 nan 0.000 0.515 207 E N 0.610 120.820 120.200 0.018 0.000 2.160 207 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 207 E C 1.687 178.255 176.600 -0.053 0.000 0.991 207 E CA 2.066 58.461 56.400 -0.008 0.000 0.810 207 E CB -0.072 29.611 29.700 -0.027 0.000 0.742 207 E HN 0.711 nan 8.360 nan 0.000 0.466 208 Q N -1.485 118.257 119.800 -0.097 0.000 2.488 208 Q HA -0.076 4.264 4.340 -0.000 0.000 0.211 208 Q C 0.395 176.071 176.000 -0.540 0.000 0.967 208 Q CA 0.634 56.262 55.803 -0.292 0.000 0.926 208 Q CB 0.178 28.702 28.738 -0.357 0.000 0.992 208 Q HN 0.442 nan 8.270 nan 0.000 0.506 209 Y N -0.973 119.273 120.300 -0.090 0.000 2.641 209 Y HA 0.172 4.722 4.550 -0.000 0.000 0.248 209 Y C 1.736 177.584 175.900 -0.086 0.000 1.170 209 Y CA -0.513 57.532 58.100 -0.092 0.000 1.201 209 Y CB 0.424 38.817 38.460 -0.112 0.000 1.232 209 Y HN 0.031 nan 8.280 nan 0.000 0.537 210 R N -0.041 120.468 120.500 0.015 0.000 2.148 210 R HA -0.105 4.235 4.340 -0.000 0.000 0.227 210 R C 0.228 176.527 176.300 -0.002 0.000 1.103 210 R CA 1.932 58.038 56.100 0.009 0.000 0.983 210 R CB -0.175 30.131 30.300 0.009 0.000 0.874 210 R HN 0.080 nan 8.270 nan 0.000 0.451 211 D N 0.523 120.914 120.400 -0.016 0.000 2.363 211 D HA -0.018 4.622 4.640 -0.000 0.000 0.226 211 D C 0.654 176.953 176.300 -0.002 0.000 1.020 211 D CA 0.743 54.737 54.000 -0.011 0.000 0.892 211 D CB 0.321 41.107 40.800 -0.024 0.000 0.900 211 D HN 0.150 nan 8.370 nan 0.000 0.531 212 K N -0.041 120.362 120.400 0.004 0.000 2.374 212 K HA 0.258 4.578 4.320 -0.000 0.000 0.196 212 K C 0.665 177.247 176.600 -0.029 0.000 1.023 212 K CA -0.002 56.292 56.287 0.012 0.000 1.103 212 K CB 0.462 33.001 32.500 0.066 0.000 0.848 212 K HN 0.288 nan 8.250 nan 0.000 0.528 213 I N -3.820 116.717 120.570 -0.055 0.000 3.108 213 I HA 0.471 4.641 4.170 -0.000 0.000 0.312 213 I C -0.913 175.238 176.117 0.058 0.000 1.095 213 I CA -1.292 59.955 61.300 -0.089 0.000 1.000 213 I CB 1.848 39.587 38.000 -0.435 0.000 1.229 213 I HN -0.293 nan 8.210 nan 0.000 0.454 214 D N 2.121 122.641 120.400 0.200 0.000 2.339 214 D HA 0.159 4.799 4.640 -0.000 0.000 0.241 214 D C 0.601 177.018 176.300 0.196 0.000 1.183 214 D CA 0.090 54.199 54.000 0.182 0.000 0.859 214 D CB 1.334 42.251 40.800 0.194 0.000 1.067 214 D HN 0.639 nan 8.370 nan 0.000 0.484 215 E N 2.213 122.485 120.200 0.121 0.000 2.150 215 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 215 E C 0.711 177.375 176.600 0.107 0.000 0.985 215 E CA 0.719 57.185 56.400 0.110 0.000 0.814 215 E CB 0.335 30.075 29.700 0.066 0.000 0.752 215 E HN 0.528 nan 8.360 nan 0.000 0.466 216 D N 0.829 121.283 120.400 0.090 0.000 2.117 216 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 216 D C 1.842 178.194 176.300 0.087 0.000 0.987 216 D CA 1.063 55.106 54.000 0.073 0.000 0.829 216 D CB -0.077 40.756 40.800 0.055 0.000 0.961 216 D HN -0.046 nan 8.370 nan 0.000 0.460 217 K N 1.184 121.649 120.400 0.108 0.000 2.057 217 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 217 K C 1.849 178.525 176.600 0.127 0.000 1.049 217 K CA 1.441 57.774 56.287 0.076 0.000 0.931 217 K CB -0.543 31.965 32.500 0.012 0.000 0.714 217 K HN 0.017 nan 8.250 nan 0.000 0.440 218 A N 0.099 123.079 122.820 0.267 0.000 1.883 218 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 218 A C 2.340 180.059 177.584 0.224 0.000 1.186 218 A CA 1.989 54.212 52.037 0.310 0.000 0.624 218 A CB -0.920 18.246 19.000 0.277 0.000 0.822 218 A HN 0.129 nan 8.150 nan 0.000 0.444 219 V N 0.218 120.221 119.914 0.147 0.000 2.287 219 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 219 V C 2.592 178.778 176.094 0.154 0.000 1.053 219 V CA 2.452 64.824 62.300 0.119 0.000 1.027 219 V CB -0.739 31.120 31.823 0.061 0.000 0.646 219 V HN 0.813 nan 8.190 nan 0.000 0.447 220 E N 0.027 120.300 120.200 0.121 0.000 2.051 220 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 220 E C 2.224 178.917 176.600 0.155 0.000 0.991 220 E CA 1.821 58.281 56.400 0.100 0.000 0.799 220 E CB -0.183 29.559 29.700 0.071 0.000 0.748 220 E HN 0.618 nan 8.360 nan 0.000 0.449 221 I N 0.289 120.986 120.570 0.212 0.000 2.179 221 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 221 I C 2.369 178.685 176.117 0.331 0.000 1.088 221 I CA 1.073 62.563 61.300 0.317 0.000 1.357 221 I CB -0.347 37.802 38.000 0.248 0.000 1.051 221 I HN 0.177 nan 8.210 nan 0.000 0.409 222 F N 2.186 122.235 119.950 0.165 0.000 2.102 222 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 222 F C 2.349 178.197 175.800 0.079 0.000 1.105 222 F CA 1.774 59.857 58.000 0.140 0.000 1.239 222 F CB -0.338 38.722 39.000 0.101 0.000 0.991 222 F HN 0.073 nan 8.300 nan 0.000 0.474 223 N N -0.237 118.613 118.700 0.250 0.000 2.166 223 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 223 N C 1.806 177.260 175.510 -0.094 0.000 1.019 223 N CA 1.961 55.051 53.050 0.067 0.000 0.856 223 N CB -0.991 37.525 38.487 0.049 0.000 0.993 223 N HN 0.290 nan 8.380 nan 0.000 0.426 224 T N 1.014 115.511 114.554 -0.096 0.000 2.746 224 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 224 T C 1.124 175.636 174.700 -0.312 0.000 1.039 224 T CA 1.029 62.951 62.100 -0.297 0.000 1.142 224 T CB -0.302 68.351 68.868 -0.359 0.000 0.866 224 T HN 0.364 nan 8.240 nan 0.000 0.444 228 Y N 2.340 122.384 120.300 -0.427 0.000 2.200 228 Y HA 0.030 4.580 4.550 -0.000 0.000 0.290 228 Y C 2.157 177.765 175.900 -0.487 0.000 1.137 228 Y CA 1.209 58.963 58.100 -0.577 0.000 1.163 228 Y CB -0.093 37.691 38.460 -1.127 0.000 0.988 228 Y HN 0.092 nan 8.280 nan 0.000 0.518 229 E N -0.148 119.894 120.200 -0.262 0.000 2.058 229 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 229 E C 2.279 178.949 176.600 0.116 0.000 0.997 229 E CA 1.281 57.694 56.400 0.022 0.000 0.801 229 E CB -0.740 29.096 29.700 0.228 0.000 0.746 229 E HN 0.367 nan 8.360 nan 0.000 0.450 230 L N 1.735 122.998 121.223 0.067 0.000 2.012 230 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 230 L C 2.069 178.966 176.870 0.044 0.000 1.073 230 L CA 1.909 56.799 54.840 0.084 0.000 0.748 230 L CB -0.335 41.720 42.059 -0.007 0.000 0.891 230 L HN -0.054 nan 8.230 nan 0.000 0.431 231 K N -1.161 119.225 120.400 -0.024 0.000 2.063 231 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 231 K C 1.954 178.542 176.600 -0.019 0.000 1.048 231 K CA 1.689 57.965 56.287 -0.019 0.000 0.928 231 K CB -0.387 32.108 32.500 -0.009 0.000 0.713 231 K HN 0.268 nan 8.250 nan 0.000 0.442 232 V N 0.727 120.605 119.914 -0.059 0.000 2.295 232 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 232 V C 1.996 177.949 176.094 -0.235 0.000 1.049 232 V CA 1.723 63.925 62.300 -0.162 0.000 1.024 232 V CB -0.498 31.182 31.823 -0.238 0.000 0.648 232 V HN 0.155 nan 8.190 nan 0.000 0.447 233 F N 0.746 120.628 119.950 -0.114 0.000 2.186 233 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 233 F C 2.601 178.322 175.800 -0.132 0.000 1.090 233 F CA 1.827 59.693 58.000 -0.223 0.000 1.307 233 F CB -1.342 37.536 39.000 -0.203 0.000 1.019 233 F HN 0.092 nan 8.300 nan 0.000 0.489 234 T N -0.736 113.878 114.554 0.100 0.000 2.746 234 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 234 T C 2.178 176.890 174.700 0.021 0.000 1.039 234 T CA 1.781 63.910 62.100 0.048 0.000 1.142 234 T CB -0.588 68.294 68.868 0.024 0.000 0.866 234 T HN 0.374 nan 8.240 nan 0.000 0.444 235 S N 1.753 117.452 115.700 -0.002 0.000 2.522 235 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 235 S C 2.202 176.798 174.600 -0.007 0.000 0.986 235 S CA 0.862 59.056 58.200 -0.009 0.000 0.929 235 S CB -0.531 62.658 63.200 -0.019 0.000 0.769 235 S HN 0.588 nan 8.310 nan 0.000 0.529 236 S N 2.244 117.938 115.700 -0.009 0.000 2.419 236 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 236 S C 1.749 176.387 174.600 0.063 0.000 1.016 236 S CA 1.326 59.532 58.200 0.009 0.000 0.974 236 S CB -1.316 61.876 63.200 -0.013 0.000 0.786 236 S HN 0.779 nan 8.310 nan 0.000 0.492 237 T N -0.980 113.610 114.554 0.060 0.000 3.092 237 T HA 0.455 4.805 4.350 -0.000 0.000 0.258 237 T C 0.391 175.104 174.700 0.022 0.000 1.031 237 T CA -0.456 61.671 62.100 0.045 0.000 0.925 237 T CB -0.539 68.344 68.868 0.026 0.000 1.036 237 T HN 0.413 nan 8.240 nan 0.000 0.544 238 I N 2.400 122.981 120.570 0.018 0.000 2.268 238 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 238 I C 0.785 176.909 176.117 0.013 0.000 1.125 238 I CA -0.450 60.856 61.300 0.010 0.000 1.236 238 I CB 0.811 38.813 38.000 0.004 0.000 1.469 238 I HN 0.139 nan 8.210 nan 0.000 0.512 239 L N 4.558 125.792 121.223 0.018 0.000 2.509 239 L HA 0.135 4.475 4.340 -0.000 0.000 0.222 239 L C 1.853 178.733 176.870 0.017 0.000 1.123 239 L CA 0.192 55.046 54.840 0.023 0.000 0.856 239 L CB -0.621 41.459 42.059 0.034 0.000 0.985 239 L HN 0.694 nan 8.230 nan 0.000 0.456 240 T N 0.000 114.561 114.554 0.012 0.000 3.816 240 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 240 T CA 0.000 62.105 62.100 0.008 0.000 1.349 240 T CB 0.000 68.871 68.868 0.006 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658