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 2bwj_1_E DATA FIRST_RESID 8 DATA SEQUENCE LRKCKIIFII GGPGSGKGTQ CEKLVEKYGF THLSTGELLR EELASESERS DATA SEQUENCE KLIRDIMERG DLVPSGIVLE LLKEAMVASL GDTRGFLIDG YPREVKQGEE DATA SEQUENCE FGRRIGDPQL VICMDCSADT MTNRLLQMSR SSLPVDDTTK TIAKRLEAYY DATA SEQUENCE RASIPVIAYY ETKTQLHKIN AEGTPEDVFL QLCTAIDSIF 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.857 176.870 -0.022 0.000 1.165 8 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 8 L CB 0.000 42.036 42.059 -0.037 0.000 0.961 9 R N 1.200 121.684 120.500 -0.028 0.000 2.674 9 R HA 0.663 5.003 4.340 -0.000 0.000 0.266 9 R C 0.090 176.392 176.300 0.003 0.000 1.016 9 R CA 0.808 56.906 56.100 -0.002 0.000 1.062 9 R CB 1.156 31.454 30.300 -0.003 0.000 1.142 9 R HN -0.052 nan 8.270 nan 0.000 0.517 10 K N 1.433 121.842 120.400 0.016 0.000 3.513 10 K HA 0.245 4.565 4.320 -0.000 0.000 0.164 10 K C -0.940 175.663 176.600 0.004 0.000 1.041 10 K CA -0.111 56.179 56.287 0.006 0.000 0.761 10 K CB -0.712 31.787 32.500 -0.002 0.000 0.811 10 K HN 0.837 nan 8.250 nan 0.000 0.510 11 C N -1.938 117.376 119.300 0.024 0.000 3.256 11 C HA 0.946 5.406 4.460 -0.000 0.000 0.361 11 C C 0.559 175.550 174.990 0.001 0.000 1.665 11 C CA -0.080 58.941 59.018 0.005 0.000 1.445 11 C CB 1.061 28.818 27.740 0.028 0.000 2.144 11 C HN 1.104 nan 8.230 nan 0.000 0.448 12 K N 0.654 121.024 120.400 -0.050 0.000 2.395 12 K HA 0.539 4.859 4.320 -0.000 0.000 0.283 12 K C -0.665 175.907 176.600 -0.047 0.000 1.068 12 K CA 0.551 56.772 56.287 -0.110 0.000 1.039 12 K CB -1.018 31.375 32.500 -0.180 0.000 0.924 12 K HN 0.623 nan 8.250 nan 0.000 0.468 13 I N 3.276 123.814 120.570 -0.053 0.000 2.418 13 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 13 I C -0.593 175.398 176.117 -0.210 0.000 1.008 13 I CA -1.095 60.196 61.300 -0.015 0.000 1.104 13 I CB 1.797 39.846 38.000 0.082 0.000 1.264 13 I HN 0.458 nan 8.210 nan 0.000 0.438 14 I N 6.209 126.665 120.570 -0.189 0.000 2.436 14 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 14 I C -0.609 175.524 176.117 0.026 0.000 1.010 14 I CA -0.522 60.651 61.300 -0.210 0.000 1.098 14 I CB 1.383 39.212 38.000 -0.285 0.000 1.266 14 I HN 0.248 nan 8.210 nan 0.000 0.434 15 F N 6.171 126.019 119.950 -0.171 0.000 2.404 15 F HA 0.523 5.050 4.527 -0.000 0.000 0.339 15 F C 0.380 176.126 175.800 -0.090 0.000 1.105 15 F CA -1.410 56.499 58.000 -0.151 0.000 1.087 15 F CB 1.459 40.308 39.000 -0.251 0.000 1.143 15 F HN 0.261 nan 8.300 nan 0.000 0.491 16 I N 4.692 125.351 120.570 0.149 0.000 2.466 16 I HA 0.546 4.715 4.170 -0.000 0.000 0.289 16 I C -1.416 174.759 176.117 0.097 0.000 1.026 16 I CA -0.496 60.861 61.300 0.096 0.000 1.078 16 I CB 1.233 39.269 38.000 0.059 0.000 1.249 16 I HN 0.439 nan 8.210 nan 0.000 0.429 17 I N 6.741 127.379 120.570 0.115 0.000 2.545 17 I HA 0.803 4.972 4.170 -0.000 0.000 0.292 17 I C -0.021 176.195 176.117 0.165 0.000 1.040 17 I CA -0.398 60.995 61.300 0.155 0.000 1.068 17 I CB 2.101 40.208 38.000 0.179 0.000 1.251 17 I HN 0.673 nan 8.210 nan 0.000 0.424 18 G N 2.937 111.822 108.800 0.142 0.000 2.667 18 G HA2 0.552 4.512 3.960 -0.000 0.000 0.294 18 G HA3 0.552 4.512 3.960 -0.000 0.000 0.294 18 G C -0.896 173.679 174.900 -0.542 0.000 1.467 18 G CA -0.539 44.522 45.100 -0.065 0.000 0.852 18 G HN 0.813 nan 8.290 nan 0.000 0.521 19 G N 0.152 108.242 108.800 -1.183 0.000 2.616 19 G HA2 0.655 4.615 3.960 -0.000 0.000 0.268 19 G HA3 0.655 4.615 3.960 -0.000 0.000 0.268 19 G C -2.193 172.364 174.900 -0.571 0.000 1.213 19 G CA -1.142 43.050 45.100 -1.513 0.000 0.926 19 G HN 0.521 nan 8.290 nan 0.000 0.523 20 P HA 0.130 nan 4.420 nan 0.000 0.267 20 P C 0.803 178.010 177.300 -0.155 0.000 1.209 20 P CA 1.250 64.235 63.100 -0.192 0.000 0.763 20 P CB 0.895 32.515 31.700 -0.133 0.000 0.816 21 G N 3.308 112.046 108.800 -0.104 0.000 2.179 21 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 21 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 21 G C 1.110 175.967 174.900 -0.072 0.000 0.977 21 G CA 0.522 45.579 45.100 -0.071 0.000 0.641 21 G HN 0.606 nan 8.290 nan 0.000 0.533 22 S N -0.494 115.142 115.700 -0.107 0.000 2.447 22 S HA 0.321 4.791 4.470 -0.000 0.000 0.233 22 S C 2.338 176.918 174.600 -0.034 0.000 1.006 22 S CA 1.580 59.732 58.200 -0.080 0.000 0.957 22 S CB -0.127 62.999 63.200 -0.123 0.000 0.773 22 S HN 2.428 nan 8.310 nan 0.000 0.507 23 G N 1.340 110.123 108.800 -0.029 0.000 2.134 23 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.209 23 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.209 23 G C 0.558 175.462 174.900 0.006 0.000 0.993 23 G CA 0.433 45.529 45.100 -0.005 0.000 0.669 23 G HN 0.600 nan 8.290 nan 0.000 0.519 24 K N 0.298 120.696 120.400 -0.004 0.000 2.097 24 K HA 0.090 4.409 4.320 -0.000 0.000 0.205 24 K C 2.664 179.276 176.600 0.020 0.000 1.050 24 K CA 1.965 58.259 56.287 0.011 0.000 0.938 24 K CB -0.669 31.833 32.500 0.004 0.000 0.718 24 K HN 0.425 nan 8.250 nan 0.000 0.442 25 G N 0.256 109.071 108.800 0.025 0.000 2.421 25 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 25 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 25 G C 1.504 176.425 174.900 0.034 0.000 1.171 25 G CA 1.525 46.654 45.100 0.048 0.000 0.775 25 G HN 0.502 nan 8.290 nan 0.000 0.543 26 T N -0.555 114.010 114.554 0.018 0.000 2.821 26 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 26 T C 2.245 176.947 174.700 0.003 0.000 1.046 26 T CA 1.297 63.399 62.100 0.003 0.000 1.139 26 T CB -0.179 68.683 68.868 -0.010 0.000 0.871 26 T HN 0.144 nan 8.240 nan 0.000 0.454 27 Q N 0.480 120.299 119.800 0.031 0.000 2.119 27 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 27 Q C 2.743 178.799 176.000 0.093 0.000 0.972 27 Q CA 1.023 56.879 55.803 0.089 0.000 0.847 27 Q CB -1.059 27.750 28.738 0.120 0.000 0.903 27 Q HN 0.612 nan 8.270 nan 0.000 0.433 28 C N 0.952 120.256 119.300 0.008 0.000 2.425 28 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 28 C C 2.485 177.459 174.990 -0.026 0.000 1.280 28 C CA 0.659 59.618 59.018 -0.098 0.000 1.744 28 C CB -0.752 26.751 27.740 -0.394 0.000 1.989 28 C HN 0.559 nan 8.230 nan 0.000 0.491 29 E N 0.756 120.963 120.200 0.011 0.000 2.072 29 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 29 E C 2.215 178.820 176.600 0.009 0.000 0.985 29 E CA 1.017 57.435 56.400 0.030 0.000 0.801 29 E CB -0.111 29.598 29.700 0.014 0.000 0.750 29 E HN 0.606 nan 8.360 nan 0.000 0.452 30 K N 0.611 120.990 120.400 -0.035 0.000 2.063 30 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 30 K C 2.231 178.918 176.600 0.146 0.000 1.048 30 K CA 1.007 57.204 56.287 -0.151 0.000 0.928 30 K CB -0.177 32.005 32.500 -0.531 0.000 0.713 30 K HN 0.116 nan 8.250 nan 0.000 0.442 31 L N 0.606 122.038 121.223 0.348 0.000 2.046 31 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 31 L C 2.400 179.449 176.870 0.298 0.000 1.077 31 L CA 0.876 55.998 54.840 0.470 0.000 0.747 31 L CB -0.484 41.827 42.059 0.419 0.000 0.896 31 L HN -0.011 nan 8.230 nan 0.000 0.432 32 V N -0.394 119.636 119.914 0.193 0.000 2.295 32 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 32 V C 2.703 178.827 176.094 0.049 0.000 1.049 32 V CA 2.047 64.429 62.300 0.137 0.000 1.024 32 V CB -0.434 31.479 31.823 0.149 0.000 0.648 32 V HN 0.496 nan 8.190 nan 0.000 0.447 33 E N -0.212 120.005 120.200 0.028 0.000 2.058 33 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 33 E C 2.368 178.928 176.600 -0.066 0.000 0.997 33 E CA 2.048 58.433 56.400 -0.025 0.000 0.801 33 E CB -0.295 29.372 29.700 -0.055 0.000 0.746 33 E HN 0.667 nan 8.360 nan 0.000 0.450 34 K N -1.975 118.385 120.400 -0.067 0.000 2.044 34 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 34 K C 1.962 178.310 176.600 -0.420 0.000 1.049 34 K CA 1.454 57.604 56.287 -0.228 0.000 0.945 34 K CB -0.123 32.248 32.500 -0.216 0.000 0.724 34 K HN 0.424 nan 8.250 nan 0.000 0.440 35 Y N -0.714 119.414 120.300 -0.286 0.000 2.481 35 Y HA 0.209 4.759 4.550 -0.000 0.000 0.258 35 Y C 1.238 176.798 175.900 -0.567 0.000 1.103 35 Y CA 0.514 58.254 58.100 -0.601 0.000 1.287 35 Y CB 0.910 38.602 38.460 -1.280 0.000 1.108 35 Y HN 0.339 nan 8.280 nan 0.000 0.529 36 G N 0.146 108.828 108.800 -0.197 0.000 2.160 36 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.251 36 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.251 36 G C -0.159 174.754 174.900 0.021 0.000 1.008 36 G CA -0.290 44.765 45.100 -0.074 0.000 0.724 36 G HN 0.093 nan 8.290 nan 0.000 0.514 37 F N 1.187 121.200 119.950 0.106 0.000 2.459 37 F HA 0.415 4.942 4.527 -0.000 0.000 0.346 37 F C 1.502 177.333 175.800 0.053 0.000 1.128 37 F CA -0.187 57.842 58.000 0.048 0.000 1.268 37 F CB 0.574 39.617 39.000 0.071 0.000 1.161 37 F HN -0.034 nan 8.300 nan 0.000 0.583 38 T N 2.629 117.312 114.554 0.215 0.000 2.727 38 T HA 0.038 4.388 4.350 -0.000 0.000 0.295 38 T C -0.144 174.752 174.700 0.327 0.000 0.915 38 T CA -0.188 62.035 62.100 0.206 0.000 1.066 38 T CB -0.594 68.358 68.868 0.140 0.000 0.891 38 T HN 0.491 nan 8.240 nan 0.000 0.516 39 H N 4.756 123.939 119.070 0.188 0.000 2.668 39 H HA 0.480 5.036 4.556 -0.000 0.000 0.303 39 H C -0.856 174.553 175.328 0.135 0.000 1.074 39 H CA -0.850 55.297 56.048 0.164 0.000 1.406 39 H CB 0.405 30.253 29.762 0.142 0.000 1.442 39 H HN 0.443 nan 8.280 nan 0.000 0.482 40 L N 4.568 125.888 121.223 0.163 0.000 2.365 40 L HA 0.350 4.690 4.340 -0.000 0.000 0.273 40 L C -0.406 176.423 176.870 -0.069 0.000 1.000 40 L CA -0.728 54.102 54.840 -0.017 0.000 0.819 40 L CB 2.088 44.176 42.059 0.049 0.000 1.284 40 L HN 0.636 nan 8.230 nan 0.000 0.418 41 S N -1.672 113.941 115.700 -0.145 0.000 2.569 41 S HA 0.346 4.816 4.470 -0.000 0.000 0.280 41 S C 0.619 175.164 174.600 -0.092 0.000 1.111 41 S CA 0.011 58.159 58.200 -0.087 0.000 0.887 41 S CB 1.740 64.898 63.200 -0.070 0.000 1.095 41 S HN 0.758 nan 8.310 nan 0.000 0.476 42 T N -0.589 113.925 114.554 -0.067 0.000 2.788 42 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 42 T C 1.982 176.659 174.700 -0.038 0.000 1.044 42 T CA 1.630 63.692 62.100 -0.064 0.000 1.139 42 T CB -1.362 67.508 68.868 0.003 0.000 0.867 42 T HN 0.980 nan 8.240 nan 0.000 0.454 43 G N 1.249 110.036 108.800 -0.023 0.000 2.418 43 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 43 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 43 G C 1.564 176.446 174.900 -0.031 0.000 1.158 43 G CA 1.050 46.139 45.100 -0.018 0.000 0.771 43 G HN 0.583 nan 8.290 nan 0.000 0.545 44 E N 0.491 120.661 120.200 -0.050 0.000 2.107 44 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 44 E C 2.511 179.082 176.600 -0.048 0.000 0.982 44 E CA 0.538 56.905 56.400 -0.055 0.000 0.809 44 E CB -0.460 29.188 29.700 -0.088 0.000 0.756 44 E HN 0.435 nan 8.360 nan 0.000 0.459 45 L N -0.084 121.105 121.223 -0.058 0.000 2.017 45 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 45 L C 2.575 179.423 176.870 -0.037 0.000 1.073 45 L CA 1.139 55.948 54.840 -0.052 0.000 0.745 45 L CB -0.482 41.532 42.059 -0.076 0.000 0.894 45 L HN 0.207 nan 8.230 nan 0.000 0.432 46 L N -0.817 120.386 121.223 -0.033 0.000 1.994 46 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 46 L C 3.123 179.983 176.870 -0.016 0.000 1.071 46 L CA 1.456 56.283 54.840 -0.021 0.000 0.745 46 L CB -0.573 41.477 42.059 -0.014 0.000 0.892 46 L HN 0.201 nan 8.230 nan 0.000 0.431 47 R N 0.201 120.691 120.500 -0.017 0.000 2.096 47 R HA -0.250 4.090 4.340 -0.000 0.000 0.240 47 R C 2.075 178.368 176.300 -0.012 0.000 1.139 47 R CA 2.162 58.254 56.100 -0.013 0.000 0.952 47 R CB -0.911 29.380 30.300 -0.015 0.000 0.854 47 R HN 0.625 nan 8.270 nan 0.000 0.436 48 E N -0.675 119.516 120.200 -0.016 0.000 2.077 48 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 48 E C 2.169 178.763 176.600 -0.010 0.000 0.989 48 E CA 1.756 58.148 56.400 -0.012 0.000 0.800 48 E CB -0.287 29.404 29.700 -0.014 0.000 0.746 48 E HN 0.566 nan 8.360 nan 0.000 0.452 49 E N 0.764 120.956 120.200 -0.013 0.000 2.051 49 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 49 E C 2.070 178.665 176.600 -0.008 0.000 0.991 49 E CA 1.145 57.538 56.400 -0.011 0.000 0.799 49 E CB -0.335 29.357 29.700 -0.014 0.000 0.748 49 E HN 0.320 nan 8.360 nan 0.000 0.449 50 L N -0.157 121.062 121.223 -0.008 0.000 2.265 50 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 50 L C 2.292 179.160 176.870 -0.004 0.000 1.117 50 L CA 0.912 55.748 54.840 -0.005 0.000 0.782 50 L CB -0.483 41.573 42.059 -0.005 0.000 0.914 50 L HN 0.216 nan 8.230 nan 0.000 0.441 51 A N -0.288 122.529 122.820 -0.005 0.000 2.119 51 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 51 A C 2.433 180.015 177.584 -0.002 0.000 1.153 51 A CA 1.285 53.320 52.037 -0.003 0.000 0.692 51 A CB -0.348 18.650 19.000 -0.003 0.000 0.799 51 A HN 0.493 nan 8.150 nan 0.000 0.458 52 S N -1.486 114.212 115.700 -0.003 0.000 2.489 52 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 52 S C 0.810 175.409 174.600 -0.002 0.000 0.995 52 S CA 1.360 59.558 58.200 -0.002 0.000 0.934 52 S CB -0.189 63.009 63.200 -0.003 0.000 0.771 52 S HN 1.026 nan 8.310 nan 0.000 0.522 53 E N 0.056 120.255 120.200 -0.002 0.000 3.673 53 E HA -0.221 4.129 4.350 -0.000 0.000 0.309 53 E C 0.335 176.934 176.600 -0.002 0.000 0.819 53 E CA 0.853 57.253 56.400 -0.002 0.000 1.111 53 E CB -2.527 27.172 29.700 -0.001 0.000 1.561 53 E HN 1.228 nan 8.360 nan 0.000 0.450 54 S N -0.797 114.902 115.700 -0.002 0.000 2.600 54 S HA 0.463 4.933 4.470 -0.000 0.000 0.265 54 S C 0.961 175.560 174.600 -0.003 0.000 1.325 54 S CA 0.184 58.382 58.200 -0.003 0.000 1.002 54 S CB 1.663 64.861 63.200 -0.004 0.000 0.921 54 S HN 0.311 nan 8.310 nan 0.000 0.554 55 E N 0.739 120.938 120.200 -0.002 0.000 2.152 55 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 55 E C 2.164 178.763 176.600 -0.003 0.000 0.983 55 E CA 1.212 57.611 56.400 -0.002 0.000 0.818 55 E CB -0.201 29.497 29.700 -0.002 0.000 0.758 55 E HN 0.753 nan 8.360 nan 0.000 0.467 56 R N -0.028 120.470 120.500 -0.003 0.000 2.092 56 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 56 R C 2.269 178.567 176.300 -0.004 0.000 1.119 56 R CA 1.573 57.671 56.100 -0.004 0.000 0.970 56 R CB -0.370 29.927 30.300 -0.005 0.000 0.864 56 R HN 0.274 nan 8.270 nan 0.000 0.440 57 S N 0.533 116.231 115.700 -0.004 0.000 2.399 57 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 57 S C 1.611 176.210 174.600 -0.003 0.000 1.022 57 S CA 0.926 59.123 58.200 -0.004 0.000 0.983 57 S CB -0.099 63.098 63.200 -0.004 0.000 0.803 57 S HN 0.320 nan 8.310 nan 0.000 0.480 58 K N 0.702 121.100 120.400 -0.002 0.000 2.155 58 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 58 K C 2.123 178.723 176.600 -0.001 0.000 1.052 58 K CA 0.856 57.142 56.287 -0.002 0.000 0.948 58 K CB -0.697 31.802 32.500 -0.001 0.000 0.728 58 K HN 0.422 nan 8.250 nan 0.000 0.448 59 L N 1.748 122.970 121.223 -0.001 0.000 2.017 59 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 59 L C 2.078 178.948 176.870 -0.000 0.000 1.073 59 L CA 1.431 56.270 54.840 -0.001 0.000 0.745 59 L CB -0.395 41.663 42.059 -0.001 0.000 0.894 59 L HN 0.032 nan 8.230 nan 0.000 0.432 60 I N -0.685 119.884 120.570 -0.001 0.000 2.226 60 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 60 I C 2.745 178.862 176.117 -0.000 0.000 1.100 60 I CA 1.422 62.722 61.300 -0.000 0.000 1.374 60 I CB -0.331 37.668 38.000 -0.002 0.000 1.057 60 I HN 0.297 nan 8.210 nan 0.000 0.413 61 R N 0.871 121.371 120.500 -0.001 0.000 2.096 61 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 61 R C 1.896 178.196 176.300 -0.000 0.000 1.127 61 R CA 1.723 57.823 56.100 -0.001 0.000 0.968 61 R CB -0.119 30.181 30.300 -0.001 0.000 0.861 61 R HN 0.280 nan 8.270 nan 0.000 0.440 62 D N 0.432 120.832 120.400 -0.000 0.000 2.104 62 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 62 D C 1.872 178.173 176.300 0.001 0.000 0.994 62 D CA 1.490 55.490 54.000 0.000 0.000 0.830 62 D CB -0.146 40.654 40.800 0.000 0.000 0.959 62 D HN 0.321 nan 8.370 nan 0.000 0.452 63 I N 0.245 120.815 120.570 0.001 0.000 2.202 63 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 63 I C 2.506 178.624 176.117 0.002 0.000 1.091 63 I CA 0.832 62.133 61.300 0.002 0.000 1.368 63 I CB -0.170 37.832 38.000 0.002 0.000 1.058 63 I HN -0.048 nan 8.210 nan 0.000 0.410 64 M N -0.228 119.373 119.600 0.002 0.000 2.229 64 M HA -0.172 4.308 4.480 -0.000 0.000 0.264 64 M C 2.274 178.575 176.300 0.002 0.000 1.063 64 M CA 1.286 56.587 55.300 0.002 0.000 1.114 64 M CB -0.344 32.257 32.600 0.002 0.000 1.387 64 M HN 0.099 nan 8.290 nan 0.000 0.420 65 E N 0.511 120.712 120.200 0.001 0.000 2.418 65 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 65 E C 1.716 178.317 176.600 0.001 0.000 1.026 65 E CA 0.799 57.200 56.400 0.001 0.000 0.862 65 E CB -0.256 29.444 29.700 0.001 0.000 0.799 65 E HN 0.527 nan 8.360 nan 0.000 0.518 66 R N -1.503 118.998 120.500 0.001 0.000 2.280 66 R HA 0.184 4.524 4.340 -0.000 0.000 0.195 66 R C 1.712 178.013 176.300 0.002 0.000 0.935 66 R CA 0.573 56.673 56.100 0.001 0.000 1.033 66 R CB 0.485 30.785 30.300 0.001 0.000 0.964 66 R HN 0.359 nan 8.270 nan 0.000 0.489 67 G N 1.672 110.473 108.800 0.002 0.000 2.147 67 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 67 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 67 G C -0.323 174.578 174.900 0.003 0.000 1.005 67 G CA 0.283 45.384 45.100 0.002 0.000 0.713 67 G HN 0.260 nan 8.290 nan 0.000 0.515 68 D N -0.988 119.414 120.400 0.003 0.000 2.478 68 D HA 0.546 5.186 4.640 -0.000 0.000 0.263 68 D C 0.647 176.949 176.300 0.004 0.000 1.153 68 D CA -0.625 53.376 54.000 0.003 0.000 1.038 68 D CB 1.171 41.972 40.800 0.002 0.000 1.120 68 D HN 0.190 nan 8.370 nan 0.000 0.564 69 L N 1.196 122.421 121.223 0.004 0.000 2.319 69 L HA 0.188 4.528 4.340 -0.000 0.000 0.280 69 L C -0.716 176.158 176.870 0.007 0.000 1.099 69 L CA -0.268 54.575 54.840 0.005 0.000 0.828 69 L CB 0.886 42.947 42.059 0.004 0.000 1.150 69 L HN 0.023 nan 8.230 nan 0.000 0.442 70 V N 7.825 127.746 119.914 0.010 0.000 2.470 70 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 70 V C -1.750 174.354 176.094 0.017 0.000 1.040 70 V CA -1.259 61.048 62.300 0.012 0.000 1.008 70 V CB 0.326 32.157 31.823 0.013 0.000 0.990 70 V HN 0.779 nan 8.190 nan 0.000 0.477 71 P HA 0.053 nan 4.420 nan 0.000 0.266 71 P C 0.979 178.298 177.300 0.032 0.000 1.195 71 P CA 0.104 63.215 63.100 0.019 0.000 0.768 71 P CB 0.607 32.315 31.700 0.013 0.000 0.838 72 S N 1.798 117.523 115.700 0.042 0.000 2.419 72 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 72 S C 2.106 176.754 174.600 0.079 0.000 1.016 72 S CA 1.239 59.485 58.200 0.077 0.000 0.974 72 S CB -1.435 61.810 63.200 0.075 0.000 0.786 72 S HN 0.543 nan 8.310 nan 0.000 0.492 73 G N 1.466 110.296 108.800 0.049 0.000 2.432 73 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.219 73 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.219 73 G C 1.239 176.154 174.900 0.025 0.000 1.135 73 G CA 0.987 46.110 45.100 0.038 0.000 0.767 73 G HN 0.526 nan 8.290 nan 0.000 0.550 74 I N 0.700 121.282 120.570 0.020 0.000 2.202 74 I HA -0.081 4.089 4.170 -0.000 0.000 0.242 74 I C 2.902 179.020 176.117 0.003 0.000 1.091 74 I CA 0.444 61.749 61.300 0.008 0.000 1.368 74 I CB -0.662 37.342 38.000 0.006 0.000 1.058 74 I HN 0.029 nan 8.210 nan 0.000 0.410 75 V N 0.211 120.134 119.914 0.016 0.000 2.343 75 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 75 V C 2.409 178.478 176.094 -0.042 0.000 1.051 75 V CA 1.537 63.833 62.300 -0.006 0.000 1.036 75 V CB -0.754 31.094 31.823 0.041 0.000 0.654 75 V HN 0.366 nan 8.190 nan 0.000 0.451 76 L N 0.436 121.670 121.223 0.019 0.000 2.093 76 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 76 L C 2.401 179.255 176.870 -0.027 0.000 1.085 76 L CA 2.128 56.982 54.840 0.023 0.000 0.755 76 L CB -0.693 41.427 42.059 0.103 0.000 0.904 76 L HN 0.370 nan 8.230 nan 0.000 0.435 77 E N -0.283 119.904 120.200 -0.022 0.000 2.077 77 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 77 E C 2.141 178.713 176.600 -0.048 0.000 0.989 77 E CA 1.696 58.075 56.400 -0.034 0.000 0.800 77 E CB -0.458 29.229 29.700 -0.022 0.000 0.746 77 E HN 0.556 nan 8.360 nan 0.000 0.452 78 L N -0.161 121.033 121.223 -0.049 0.000 2.042 78 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 78 L C 2.472 179.296 176.870 -0.077 0.000 1.076 78 L CA 0.958 55.764 54.840 -0.056 0.000 0.749 78 L CB -0.585 41.441 42.059 -0.055 0.000 0.893 78 L HN 0.260 nan 8.230 nan 0.000 0.432 79 L N 0.326 121.484 121.223 -0.108 0.000 1.994 79 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 79 L C 2.826 179.623 176.870 -0.122 0.000 1.071 79 L CA 2.017 56.779 54.840 -0.130 0.000 0.745 79 L CB -0.775 41.176 42.059 -0.179 0.000 0.892 79 L HN 0.033 nan 8.230 nan 0.000 0.431 80 K N -0.355 119.977 120.400 -0.114 0.000 2.044 80 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 80 K C 2.046 178.580 176.600 -0.109 0.000 1.049 80 K CA 1.986 58.191 56.287 -0.136 0.000 0.927 80 K CB -0.541 31.889 32.500 -0.117 0.000 0.713 80 K HN 0.710 nan 8.250 nan 0.000 0.443 81 E N -0.538 119.618 120.200 -0.074 0.000 2.077 81 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 81 E C 2.254 178.834 176.600 -0.034 0.000 0.989 81 E CA 1.195 57.568 56.400 -0.046 0.000 0.800 81 E CB -0.364 29.317 29.700 -0.032 0.000 0.746 81 E HN 0.574 nan 8.360 nan 0.000 0.452 82 A N 0.961 123.755 122.820 -0.043 0.000 1.940 82 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 82 A C 2.141 179.729 177.584 0.006 0.000 1.176 82 A CA 1.469 53.501 52.037 -0.009 0.000 0.631 82 A CB -0.431 18.559 19.000 -0.016 0.000 0.814 82 A HN 0.150 nan 8.150 nan 0.000 0.446 83 M N -0.385 119.135 119.600 -0.134 0.000 2.200 83 M HA -0.104 4.376 4.480 -0.000 0.000 0.265 83 M C 2.217 178.508 176.300 -0.014 0.000 1.066 83 M CA 1.683 56.796 55.300 -0.312 0.000 1.127 83 M CB -0.394 31.786 32.600 -0.700 0.000 1.379 83 M HN 0.458 nan 8.290 nan 0.000 0.420 84 V N -1.748 118.152 119.914 -0.024 0.000 2.548 84 V HA -0.023 4.097 4.120 -0.000 0.000 0.249 84 V C 2.227 178.361 176.094 0.066 0.000 1.055 84 V CA 1.662 63.977 62.300 0.027 0.000 1.065 84 V CB -1.350 30.469 31.823 -0.006 0.000 0.681 84 V HN 0.339 nan 8.190 nan 0.000 0.462 85 A N 0.722 123.579 122.820 0.062 0.000 2.015 85 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 85 A C 2.262 179.910 177.584 0.106 0.000 1.163 85 A CA 1.850 53.929 52.037 0.069 0.000 0.646 85 A CB -0.616 18.414 19.000 0.051 0.000 0.806 85 A HN 0.682 nan 8.150 nan 0.000 0.448 86 S N -0.475 115.333 115.700 0.179 0.000 2.556 86 S HA 0.312 4.782 4.470 -0.000 0.000 0.216 86 S C 0.460 175.174 174.600 0.189 0.000 0.970 86 S CA -0.398 57.924 58.200 0.204 0.000 0.912 86 S CB -0.162 63.228 63.200 0.316 0.000 0.790 86 S HN 0.430 nan 8.310 nan 0.000 0.504 87 L N 1.644 122.996 121.223 0.216 0.000 2.456 87 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 87 L C 1.510 178.431 176.870 0.086 0.000 1.189 87 L CA 0.540 55.476 54.840 0.160 0.000 0.846 87 L CB 0.297 42.450 42.059 0.156 0.000 1.111 87 L HN 0.460 nan 8.230 nan 0.000 0.475 88 G N 1.257 110.092 108.800 0.060 0.000 2.194 88 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 88 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 88 G C 0.079 174.998 174.900 0.032 0.000 0.987 88 G CA 0.207 45.331 45.100 0.041 0.000 0.635 88 G HN 0.906 nan 8.290 nan 0.000 0.520 89 D N -1.057 119.361 120.400 0.030 0.000 3.404 89 D HA 0.615 5.255 4.640 -0.000 0.000 0.329 89 D C -0.125 176.179 176.300 0.008 0.000 1.421 89 D CA 1.291 55.304 54.000 0.021 0.000 0.742 89 D CB 0.061 40.877 40.800 0.027 0.000 1.290 89 D HN 0.831 nan 8.370 nan 0.000 0.600 90 T N -2.257 112.284 114.554 -0.020 0.000 2.853 90 T HA 0.606 4.956 4.350 -0.000 0.000 0.311 90 T C 1.255 175.923 174.700 -0.053 0.000 1.307 90 T CA 0.917 62.981 62.100 -0.059 0.000 1.019 90 T CB 1.738 70.506 68.868 -0.167 0.000 1.264 90 T HN 0.641 nan 8.240 nan 0.000 0.497 91 R N 0.549 121.064 120.500 0.024 0.000 2.246 91 R HA 0.675 5.015 4.340 -0.000 0.000 0.199 91 R C 1.210 177.616 176.300 0.176 0.000 0.984 91 R CA 1.125 57.304 56.100 0.133 0.000 1.015 91 R CB -0.706 29.706 30.300 0.187 0.000 0.930 91 R HN 1.521 nan 8.270 nan 0.000 0.475 92 G N -1.954 106.841 108.800 -0.008 0.000 2.336 92 G HA2 0.384 4.344 3.960 -0.000 0.000 0.300 92 G HA3 0.384 4.344 3.960 -0.000 0.000 0.300 92 G C -1.569 173.021 174.900 -0.516 0.000 1.375 92 G CA -0.850 44.085 45.100 -0.274 0.000 0.885 92 G HN 0.239 nan 8.290 nan 0.000 0.599 93 F N -0.158 119.716 119.950 -0.128 0.000 2.427 93 F HA 0.645 5.172 4.527 -0.000 0.000 0.346 93 F C 0.220 175.914 175.800 -0.175 0.000 1.120 93 F CA -0.839 57.133 58.000 -0.047 0.000 1.033 93 F CB 2.090 41.121 39.000 0.053 0.000 1.126 93 F HN 0.349 nan 8.300 nan 0.000 0.462 94 L N 5.725 127.001 121.223 0.089 0.000 2.277 94 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 94 L C -0.794 176.217 176.870 0.234 0.000 1.028 94 L CA -0.285 54.591 54.840 0.060 0.000 0.835 94 L CB 0.233 42.335 42.059 0.072 0.000 1.215 94 L HN 0.452 nan 8.230 nan 0.000 0.425 95 I N 4.362 125.062 120.570 0.217 0.000 2.330 95 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 95 I C -0.672 175.516 176.117 0.119 0.000 1.001 95 I CA -0.549 60.857 61.300 0.177 0.000 1.193 95 I CB 1.514 39.587 38.000 0.122 0.000 1.345 95 I HN 0.497 nan 8.210 nan 0.000 0.461 96 D N 5.268 125.759 120.400 0.152 0.000 2.303 96 D HA 0.400 5.040 4.640 -0.000 0.000 0.236 96 D C 0.886 177.250 176.300 0.106 0.000 1.068 96 D CA 0.014 54.116 54.000 0.171 0.000 0.830 96 D CB 1.662 42.705 40.800 0.405 0.000 1.109 96 D HN 0.788 nan 8.370 nan 0.000 0.496 97 G N 2.929 111.775 108.800 0.078 0.000 2.153 97 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 97 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 97 G C -0.239 174.685 174.900 0.040 0.000 0.994 97 G CA 0.794 45.936 45.100 0.070 0.000 0.698 97 G HN 0.564 nan 8.290 nan 0.000 0.521 98 Y N 1.010 121.177 120.300 -0.221 0.000 2.477 98 Y HA 0.624 5.174 4.550 -0.000 0.000 0.347 98 Y C -2.357 173.134 175.900 -0.681 0.000 0.981 98 Y CA -2.055 55.830 58.100 -0.358 0.000 1.033 98 Y CB 2.560 40.798 38.460 -0.370 0.000 1.245 98 Y HN 0.055 nan 8.280 nan 0.000 0.455 99 P HA 0.263 nan 4.420 nan 0.000 0.276 99 P C -0.407 176.553 177.300 -0.566 0.000 1.261 99 P CA -0.257 62.080 63.100 -1.272 0.000 0.800 99 P CB 1.323 32.503 31.700 -0.867 0.000 1.066 100 R N -0.176 120.039 120.500 -0.475 0.000 2.362 100 R HA 0.161 4.501 4.340 -0.000 0.000 0.227 100 R C 0.771 176.959 176.300 -0.187 0.000 0.905 100 R CA 0.458 56.422 56.100 -0.225 0.000 1.067 100 R CB 0.309 30.527 30.300 -0.137 0.000 1.078 100 R HN 0.696 nan 8.270 nan 0.000 0.516 101 E N -2.081 117.980 120.200 -0.231 0.000 2.430 101 E HA 0.172 4.522 4.350 -0.000 0.000 0.279 101 E C 0.166 176.617 176.600 -0.247 0.000 1.003 101 E CA -0.674 55.612 56.400 -0.191 0.000 0.801 101 E CB 1.005 30.617 29.700 -0.147 0.000 1.313 101 E HN -0.313 nan 8.360 nan 0.000 0.459 102 V N 0.895 120.642 119.914 -0.279 0.000 2.295 102 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 102 V C 2.627 178.462 176.094 -0.433 0.000 1.049 102 V CA 2.748 64.756 62.300 -0.487 0.000 1.024 102 V CB -1.023 30.497 31.823 -0.505 0.000 0.648 102 V HN 0.764 nan 8.190 nan 0.000 0.447 103 K N -0.343 119.899 120.400 -0.262 0.000 2.209 103 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 103 K C 1.829 178.361 176.600 -0.114 0.000 1.048 103 K CA 1.671 57.855 56.287 -0.171 0.000 0.940 103 K CB -0.891 31.545 32.500 -0.108 0.000 0.729 103 K HN 0.716 nan 8.250 nan 0.000 0.451 104 Q N 0.044 119.764 119.800 -0.134 0.000 2.119 104 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 104 Q C 2.585 178.581 176.000 -0.006 0.000 0.972 104 Q CA 1.536 57.289 55.803 -0.084 0.000 0.847 104 Q CB -0.520 28.069 28.738 -0.249 0.000 0.903 104 Q HN 0.734 nan 8.270 nan 0.000 0.433 105 G N 0.908 109.658 108.800 -0.084 0.000 2.408 105 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 105 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 105 G C 1.081 176.119 174.900 0.230 0.000 1.150 105 G CA 0.538 45.726 45.100 0.146 0.000 0.776 105 G HN 0.299 nan 8.290 nan 0.000 0.542 106 E N 0.218 120.413 120.200 -0.009 0.000 2.051 106 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 106 E C 2.456 179.132 176.600 0.128 0.000 0.991 106 E CA 0.820 57.254 56.400 0.057 0.000 0.799 106 E CB -0.033 29.629 29.700 -0.063 0.000 0.748 106 E HN 0.296 nan 8.360 nan 0.000 0.449 107 E N 0.344 120.611 120.200 0.111 0.000 2.110 107 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 107 E C 1.831 178.538 176.600 0.177 0.000 0.988 107 E CA 0.613 57.084 56.400 0.119 0.000 0.804 107 E CB -0.262 29.499 29.700 0.101 0.000 0.745 107 E HN 0.223 nan 8.360 nan 0.000 0.458 108 F N 1.298 121.341 119.950 0.155 0.000 2.102 108 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 108 F C 2.243 178.155 175.800 0.187 0.000 1.105 108 F CA 1.909 60.038 58.000 0.214 0.000 1.239 108 F CB -0.496 38.721 39.000 0.362 0.000 0.991 108 F HN 0.030 nan 8.300 nan 0.000 0.474 109 G N 0.182 109.211 108.800 0.382 0.000 2.446 109 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 109 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 109 G C 1.888 176.836 174.900 0.080 0.000 1.168 109 G CA 0.760 46.008 45.100 0.246 0.000 0.771 109 G HN 0.267 nan 8.290 nan 0.000 0.551 110 R N -0.190 120.352 120.500 0.070 0.000 2.070 110 R HA -0.002 4.338 4.340 -0.000 0.000 0.233 110 R C 2.853 179.137 176.300 -0.027 0.000 1.137 110 R CA 1.240 57.354 56.100 0.024 0.000 0.945 110 R CB -0.180 30.139 30.300 0.031 0.000 0.845 110 R HN 0.264 nan 8.270 nan 0.000 0.430 111 R N -0.548 119.914 120.500 -0.063 0.000 2.112 111 R HA 0.114 4.454 4.340 -0.000 0.000 0.216 111 R C 2.140 178.328 176.300 -0.187 0.000 1.080 111 R CA 0.880 56.918 56.100 -0.104 0.000 0.996 111 R CB 0.084 30.329 30.300 -0.091 0.000 0.902 111 R HN 0.263 nan 8.270 nan 0.000 0.449 112 I N -1.070 119.298 120.570 -0.337 0.000 3.393 112 I HA 0.225 4.395 4.170 -0.000 0.000 0.250 112 I C 0.951 176.876 176.117 -0.320 0.000 1.122 112 I CA 0.509 61.533 61.300 -0.461 0.000 1.484 112 I CB 0.612 38.031 38.000 -0.968 0.000 1.468 112 I HN 0.205 nan 8.210 nan 0.000 0.461 113 G N 0.349 108.964 108.800 -0.308 0.000 2.320 113 G HA2 0.113 4.073 3.960 -0.000 0.000 0.297 113 G HA3 0.113 4.073 3.960 -0.000 0.000 0.297 113 G C -2.224 172.763 174.900 0.145 0.000 1.344 113 G CA -0.766 44.302 45.100 -0.053 0.000 0.851 113 G HN -0.023 nan 8.290 nan 0.000 0.567 114 D N 1.510 121.988 120.400 0.130 0.000 2.177 114 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 114 D C -2.153 174.149 176.300 0.004 0.000 1.063 114 D CA -0.890 53.198 54.000 0.148 0.000 0.867 114 D CB 2.187 43.047 40.800 0.099 0.000 1.168 114 D HN 0.231 nan 8.370 nan 0.000 0.445 115 P HA 0.049 nan 4.420 nan 0.000 0.271 115 P C 0.411 177.521 177.300 -0.317 0.000 1.216 115 P CA -0.255 62.526 63.100 -0.532 0.000 0.771 115 P CB 1.223 32.078 31.700 -1.408 0.000 0.864 116 Q N 1.361 121.013 119.800 -0.246 0.000 2.230 116 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 116 Q C 0.585 176.491 176.000 -0.158 0.000 0.963 116 Q CA 1.029 56.734 55.803 -0.163 0.000 0.866 116 Q CB -0.315 28.336 28.738 -0.144 0.000 0.931 116 Q HN 0.418 nan 8.270 nan 0.000 0.452 117 L N -0.796 120.292 121.223 -0.224 0.000 2.505 117 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 117 L C -1.752 174.990 176.870 -0.214 0.000 0.952 117 L CA -0.804 53.941 54.840 -0.159 0.000 0.840 117 L CB 2.572 44.548 42.059 -0.140 0.000 1.358 117 L HN -0.262 nan 8.230 nan 0.000 0.409 118 V N 5.866 125.712 119.914 -0.113 0.000 2.407 118 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 118 V C -0.117 176.002 176.094 0.041 0.000 1.018 118 V CA -0.344 61.916 62.300 -0.065 0.000 0.842 118 V CB 1.498 33.272 31.823 -0.081 0.000 0.996 118 V HN 0.606 nan 8.190 nan 0.000 0.426 119 I N 4.312 124.911 120.570 0.048 0.000 2.331 119 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 119 I C -0.202 175.974 176.117 0.099 0.000 0.998 119 I CA -0.028 61.316 61.300 0.073 0.000 1.267 119 I CB 1.117 39.141 38.000 0.039 0.000 1.386 119 I HN 0.523 nan 8.210 nan 0.000 0.476 120 C N 7.264 126.632 119.300 0.114 0.000 2.281 120 C HA 0.443 4.903 4.460 -0.000 0.000 0.325 120 C C 0.490 175.549 174.990 0.114 0.000 1.282 120 C CA -0.940 58.156 59.018 0.129 0.000 1.640 120 C CB 0.346 28.168 27.740 0.137 0.000 2.288 120 C HN 0.627 nan 8.230 nan 0.000 0.507 121 M N 2.994 122.658 119.600 0.107 0.000 2.497 121 M HA 0.125 4.605 4.480 -0.000 0.000 0.336 121 M C -0.263 176.090 176.300 0.087 0.000 1.378 121 M CA 0.441 55.787 55.300 0.076 0.000 1.375 121 M CB -0.502 32.122 32.600 0.041 0.000 1.337 121 M HN 0.658 nan 8.290 nan 0.000 0.461 122 D N 2.124 122.580 120.400 0.095 0.000 2.312 122 D HA 0.305 4.945 4.640 -0.000 0.000 0.252 122 D C -1.281 175.070 176.300 0.085 0.000 1.150 122 D CA 0.174 54.239 54.000 0.109 0.000 0.870 122 D CB 0.792 41.650 40.800 0.096 0.000 1.153 122 D HN 0.619 nan 8.370 nan 0.000 0.457 123 C N 3.333 122.692 119.300 0.099 0.000 2.891 123 C HA 0.559 5.019 4.460 -0.000 0.000 0.342 123 C C -0.142 174.912 174.990 0.107 0.000 1.126 123 C CA -0.589 58.473 59.018 0.073 0.000 1.322 123 C CB 0.489 28.245 27.740 0.027 0.000 1.763 123 C HN 0.749 nan 8.230 nan 0.000 0.491 124 S N 3.660 119.411 115.700 0.086 0.000 2.593 124 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 124 S C 1.171 175.845 174.600 0.122 0.000 1.334 124 S CA 0.308 58.568 58.200 0.100 0.000 1.015 124 S CB 1.376 64.616 63.200 0.066 0.000 0.912 124 S HN 1.590 nan 8.310 nan 0.000 0.541 125 A N 1.527 124.444 122.820 0.163 0.000 1.940 125 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 125 A C 1.765 179.407 177.584 0.097 0.000 1.176 125 A CA 2.059 54.204 52.037 0.181 0.000 0.631 125 A CB -1.366 17.753 19.000 0.199 0.000 0.814 125 A HN 0.955 nan 8.150 nan 0.000 0.446 126 D N -1.169 119.274 120.400 0.072 0.000 2.097 126 D HA -0.085 4.554 4.640 -0.000 0.000 0.195 126 D C 2.099 178.421 176.300 0.036 0.000 0.989 126 D CA 1.855 55.883 54.000 0.047 0.000 0.827 126 D CB -0.088 40.735 40.800 0.038 0.000 0.966 126 D HN 0.411 nan 8.370 nan 0.000 0.456 127 T N -0.076 114.500 114.554 0.036 0.000 2.708 127 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 127 T C 2.033 176.740 174.700 0.013 0.000 1.037 127 T CA 1.037 63.151 62.100 0.024 0.000 1.146 127 T CB -0.201 68.682 68.868 0.026 0.000 0.865 127 T HN 0.168 nan 8.240 nan 0.000 0.435 128 M N 0.825 120.432 119.600 0.012 0.000 2.117 128 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 128 M C 2.647 178.942 176.300 -0.009 0.000 1.065 128 M CA 1.414 56.704 55.300 -0.016 0.000 1.114 128 M CB -0.911 31.664 32.600 -0.042 0.000 1.361 128 M HN 0.223 nan 8.290 nan 0.000 0.408 129 T N 0.780 115.341 114.554 0.011 0.000 2.684 129 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 129 T C 1.576 176.281 174.700 0.008 0.000 1.036 129 T CA 1.521 63.629 62.100 0.013 0.000 1.148 129 T CB -0.378 68.508 68.868 0.029 0.000 0.863 129 T HN 0.329 nan 8.240 nan 0.000 0.436 130 N N 0.835 119.541 118.700 0.010 0.000 2.142 130 N HA 0.021 4.761 4.740 -0.000 0.000 0.186 130 N C 2.056 177.567 175.510 0.003 0.000 1.023 130 N CA 0.845 53.900 53.050 0.008 0.000 0.852 130 N CB -0.268 38.225 38.487 0.010 0.000 0.998 130 N HN 0.379 nan 8.380 nan 0.000 0.424 131 R N 0.607 121.106 120.500 -0.001 0.000 2.083 131 R HA -0.029 4.311 4.340 -0.000 0.000 0.237 131 R C 2.265 178.560 176.300 -0.008 0.000 1.137 131 R CA 0.989 57.086 56.100 -0.006 0.000 0.951 131 R CB -0.497 29.797 30.300 -0.011 0.000 0.851 131 R HN 0.210 nan 8.270 nan 0.000 0.434 132 L N 0.485 121.701 121.223 -0.011 0.000 2.056 132 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 132 L C 2.447 179.313 176.870 -0.006 0.000 1.078 132 L CA 1.101 55.934 54.840 -0.013 0.000 0.749 132 L CB -0.416 41.633 42.059 -0.018 0.000 0.901 132 L HN 0.223 nan 8.230 nan 0.000 0.433 133 L N -0.231 120.990 121.223 -0.002 0.000 2.012 133 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 133 L C 3.283 180.152 176.870 -0.000 0.000 1.073 133 L CA 1.934 56.774 54.840 0.001 0.000 0.748 133 L CB -0.951 41.110 42.059 0.004 0.000 0.891 133 L HN 0.397 nan 8.230 nan 0.000 0.431 134 Q N 0.399 120.199 119.800 -0.000 0.000 2.170 134 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 134 Q C 1.920 177.919 176.000 -0.002 0.000 0.976 134 Q CA 2.091 57.894 55.803 -0.001 0.000 0.858 134 Q CB -0.936 27.802 28.738 -0.000 0.000 0.907 134 Q HN 0.783 nan 8.270 nan 0.000 0.433 135 M N -0.375 119.223 119.600 -0.004 0.000 2.502 135 M HA 0.291 4.770 4.480 -0.000 0.000 0.243 135 M C 1.208 177.506 176.300 -0.003 0.000 1.130 135 M CA 0.300 55.598 55.300 -0.004 0.000 1.055 135 M CB 0.294 32.890 32.600 -0.006 0.000 1.457 135 M HN 0.145 nan 8.290 nan 0.000 0.488 136 S N 1.659 117.357 115.700 -0.003 0.000 2.560 136 S HA 0.130 4.600 4.470 -0.000 0.000 0.284 136 S C 0.943 175.542 174.600 -0.001 0.000 1.327 136 S CA -0.147 58.052 58.200 -0.002 0.000 1.055 136 S CB 0.488 63.688 63.200 -0.001 0.000 0.868 136 S HN 0.446 nan 8.310 nan 0.000 0.506 137 R N 2.363 122.863 120.500 -0.001 0.000 2.565 137 R HA 0.176 4.516 4.340 -0.000 0.000 0.347 137 R C 0.573 176.873 176.300 0.000 0.000 1.010 137 R CA -0.136 55.964 56.100 -0.000 0.000 1.126 137 R CB -0.334 29.965 30.300 -0.001 0.000 1.331 137 R HN 0.619 nan 8.270 nan 0.000 0.552 138 S N 0.961 116.662 115.700 0.001 0.000 2.573 138 S HA 0.014 4.484 4.470 -0.000 0.000 0.277 138 S C 1.348 175.949 174.600 0.001 0.000 1.346 138 S CA 0.155 58.355 58.200 0.001 0.000 1.034 138 S CB 0.884 64.085 63.200 0.002 0.000 0.879 138 S HN 0.396 nan 8.310 nan 0.000 0.528 139 S N 3.687 119.388 115.700 0.002 0.000 2.517 139 S HA 0.251 4.721 4.470 -0.000 0.000 0.214 139 S C 0.544 175.146 174.600 0.002 0.000 0.991 139 S CA -0.369 57.832 58.200 0.002 0.000 0.906 139 S CB -0.517 62.684 63.200 0.002 0.000 0.789 139 S HN 0.600 nan 8.310 nan 0.000 0.513 140 L N 2.041 123.265 121.223 0.002 0.000 2.464 140 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 140 L C -2.209 174.663 176.870 0.003 0.000 1.199 140 L CA -2.155 52.686 54.840 0.003 0.000 0.818 140 L CB -0.542 41.519 42.059 0.003 0.000 1.102 140 L HN -0.030 nan 8.230 nan 0.000 0.473 141 P HA -0.090 nan 4.420 nan 0.000 0.266 141 P C 0.889 178.192 177.300 0.005 0.000 1.186 141 P CA -0.141 62.961 63.100 0.004 0.000 0.767 141 P CB 0.346 32.049 31.700 0.004 0.000 0.820 142 V N 0.198 120.116 119.914 0.005 0.000 2.278 142 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 142 V C 1.582 177.681 176.094 0.007 0.000 1.062 142 V CA 2.262 64.565 62.300 0.006 0.000 1.038 142 V CB -1.351 30.476 31.823 0.007 0.000 0.646 142 V HN 0.370 nan 8.190 nan 0.000 0.447 143 D N 0.517 120.922 120.400 0.007 0.000 2.133 143 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 143 D C 1.994 178.299 176.300 0.009 0.000 0.997 143 D CA 1.787 55.792 54.000 0.009 0.000 0.840 143 D CB -0.474 40.331 40.800 0.008 0.000 0.947 143 D HN 0.546 nan 8.370 nan 0.000 0.452 144 D N -0.342 120.063 120.400 0.007 0.000 2.117 144 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 144 D C 1.982 178.286 176.300 0.007 0.000 0.987 144 D CA 1.145 55.149 54.000 0.007 0.000 0.829 144 D CB -0.389 40.414 40.800 0.006 0.000 0.961 144 D HN 0.207 nan 8.370 nan 0.000 0.460 145 T N 0.340 114.898 114.554 0.007 0.000 2.777 145 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 145 T C 2.191 176.896 174.700 0.008 0.000 1.040 145 T CA 2.079 64.183 62.100 0.006 0.000 1.141 145 T CB -0.465 68.406 68.868 0.005 0.000 0.868 145 T HN 0.336 nan 8.240 nan 0.000 0.444 146 T N 0.553 115.113 114.554 0.010 0.000 2.857 146 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 146 T C 2.114 176.824 174.700 0.016 0.000 1.048 146 T CA 0.844 62.952 62.100 0.013 0.000 1.139 146 T CB -0.389 68.488 68.868 0.015 0.000 0.874 146 T HN 0.193 nan 8.240 nan 0.000 0.455 147 K N 1.013 121.422 120.400 0.015 0.000 2.063 147 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 147 K C 2.866 179.476 176.600 0.016 0.000 1.048 147 K CA 1.869 58.166 56.287 0.017 0.000 0.928 147 K CB -1.467 31.041 32.500 0.014 0.000 0.713 147 K HN 0.727 nan 8.250 nan 0.000 0.442 148 T N 0.888 115.449 114.554 0.012 0.000 2.777 148 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 148 T C 1.885 176.590 174.700 0.009 0.000 1.040 148 T CA 1.426 63.532 62.100 0.010 0.000 1.141 148 T CB -0.267 68.605 68.868 0.006 0.000 0.868 148 T HN 0.232 nan 8.240 nan 0.000 0.444 149 I N 1.446 122.021 120.570 0.008 0.000 2.226 149 I HA -0.187 3.982 4.170 -0.000 0.000 0.245 149 I C 2.913 179.037 176.117 0.012 0.000 1.100 149 I CA 1.078 62.381 61.300 0.005 0.000 1.374 149 I CB -0.454 37.550 38.000 0.005 0.000 1.057 149 I HN 0.194 nan 8.210 nan 0.000 0.413 150 A N 0.719 123.554 122.820 0.025 0.000 1.908 150 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 150 A C 2.305 179.915 177.584 0.043 0.000 1.181 150 A CA 1.713 53.776 52.037 0.044 0.000 0.627 150 A CB -0.472 18.556 19.000 0.047 0.000 0.818 150 A HN 0.320 nan 8.150 nan 0.000 0.445 151 K N -0.678 119.740 120.400 0.030 0.000 2.147 151 K HA -0.115 4.204 4.320 -0.000 0.000 0.205 151 K C 2.288 178.898 176.600 0.017 0.000 1.049 151 K CA 1.362 57.664 56.287 0.026 0.000 0.936 151 K CB -0.156 32.355 32.500 0.019 0.000 0.722 151 K HN 0.428 nan 8.250 nan 0.000 0.446 152 R N 0.545 121.047 120.500 0.004 0.000 2.075 152 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 152 R C 2.316 178.594 176.300 -0.037 0.000 1.126 152 R CA 1.027 57.120 56.100 -0.012 0.000 0.963 152 R CB -0.300 29.986 30.300 -0.023 0.000 0.858 152 R HN 0.163 nan 8.270 nan 0.000 0.435 153 L N 0.674 121.865 121.223 -0.054 0.000 2.056 153 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 153 L C 2.197 178.956 176.870 -0.185 0.000 1.078 153 L CA 1.507 56.244 54.840 -0.171 0.000 0.749 153 L CB -0.525 41.500 42.059 -0.057 0.000 0.901 153 L HN 0.264 nan 8.230 nan 0.000 0.433 154 E N 0.419 120.643 120.200 0.041 0.000 2.058 154 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 154 E C 2.298 178.938 176.600 0.067 0.000 0.997 154 E CA 1.306 57.786 56.400 0.133 0.000 0.801 154 E CB -0.201 29.563 29.700 0.106 0.000 0.746 154 E HN 0.489 nan 8.360 nan 0.000 0.450 155 A N 0.801 123.636 122.820 0.026 0.000 1.933 155 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 155 A C 2.063 179.649 177.584 0.003 0.000 1.175 155 A CA 1.503 53.550 52.037 0.017 0.000 0.628 155 A CB -0.763 18.247 19.000 0.018 0.000 0.814 155 A HN 0.430 nan 8.150 nan 0.000 0.444 156 Y N -0.627 119.581 120.300 -0.153 0.000 2.181 156 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 156 Y C 2.085 177.910 175.900 -0.126 0.000 1.146 156 Y CA 1.802 59.785 58.100 -0.196 0.000 1.164 156 Y CB -0.562 37.697 38.460 -0.335 0.000 0.982 156 Y HN 0.371 nan 8.280 nan 0.000 0.515 157 Y N 0.227 120.427 120.300 -0.167 0.000 2.242 157 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 157 Y C 2.647 178.424 175.900 -0.206 0.000 1.137 157 Y CA 1.424 59.379 58.100 -0.242 0.000 1.181 157 Y CB -0.796 37.630 38.460 -0.057 0.000 0.989 157 Y HN 0.043 nan 8.280 nan 0.000 0.527 158 R N -0.296 120.215 120.500 0.018 0.000 2.091 158 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 158 R C 2.451 178.705 176.300 -0.076 0.000 1.136 158 R CA 1.303 57.392 56.100 -0.020 0.000 0.959 158 R CB -0.548 29.750 30.300 -0.004 0.000 0.856 158 R HN 0.339 nan 8.270 nan 0.000 0.437 159 A N 0.454 123.202 122.820 -0.120 0.000 1.929 159 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 159 A C 2.175 179.659 177.584 -0.166 0.000 1.176 159 A CA 1.751 53.710 52.037 -0.129 0.000 0.628 159 A CB -0.286 18.655 19.000 -0.099 0.000 0.816 159 A HN 0.441 nan 8.150 nan 0.000 0.444 160 S N -0.561 114.961 115.700 -0.298 0.000 2.421 160 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 160 S C 1.895 176.416 174.600 -0.130 0.000 1.035 160 S CA 0.780 58.806 58.200 -0.289 0.000 0.953 160 S CB -0.612 62.139 63.200 -0.747 0.000 0.810 160 S HN 0.405 nan 8.310 nan 0.000 0.497 161 I N 2.764 123.266 120.570 -0.113 0.000 2.142 161 I HA -0.066 4.104 4.170 -0.000 0.000 0.240 161 I C -0.745 175.363 176.117 -0.016 0.000 1.078 161 I CA 1.190 62.465 61.300 -0.041 0.000 1.343 161 I CB -1.229 36.753 38.000 -0.031 0.000 1.046 161 I HN 0.273 nan 8.210 nan 0.000 0.405 162 P HA -0.106 nan 4.420 nan 0.000 0.217 162 P C 1.924 179.228 177.300 0.007 0.000 1.150 162 P CA 1.136 64.224 63.100 -0.021 0.000 0.832 162 P CB 0.020 31.688 31.700 -0.054 0.000 0.787 163 V N -0.397 119.522 119.914 0.008 0.000 2.323 163 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 163 V C 2.393 178.617 176.094 0.216 0.000 1.041 163 V CA 1.444 63.793 62.300 0.081 0.000 1.025 163 V CB -0.994 30.871 31.823 0.070 0.000 0.656 163 V HN 0.029 nan 8.190 nan 0.000 0.451 164 I N 0.579 121.246 120.570 0.160 0.000 2.163 164 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 164 I C 2.683 178.882 176.117 0.137 0.000 1.085 164 I CA 1.625 63.029 61.300 0.173 0.000 1.347 164 I CB -0.582 37.485 38.000 0.112 0.000 1.044 164 I HN 0.301 nan 8.210 nan 0.000 0.408 165 A N 0.014 122.885 122.820 0.086 0.000 1.940 165 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 165 A C 2.280 179.896 177.584 0.052 0.000 1.176 165 A CA 1.697 53.767 52.037 0.055 0.000 0.631 165 A CB -1.019 18.002 19.000 0.035 0.000 0.814 165 A HN 0.543 nan 8.150 nan 0.000 0.446 166 Y N -0.987 119.260 120.300 -0.087 0.000 2.145 166 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 166 Y C 2.076 177.854 175.900 -0.202 0.000 1.145 166 Y CA 1.901 59.878 58.100 -0.205 0.000 1.148 166 Y CB -0.549 37.685 38.460 -0.378 0.000 0.981 166 Y HN 0.396 nan 8.280 nan 0.000 0.507 167 Y N 0.172 120.462 120.300 -0.015 0.000 2.457 167 Y HA -0.089 4.461 4.550 -0.000 0.000 0.292 167 Y C 2.326 178.167 175.900 -0.099 0.000 1.125 167 Y CA 0.958 58.997 58.100 -0.101 0.000 1.254 167 Y CB -0.135 38.362 38.460 0.062 0.000 1.012 167 Y HN 0.192 nan 8.280 nan 0.000 0.555 168 E N -0.289 119.949 120.200 0.063 0.000 2.118 168 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 168 E C 2.200 178.780 176.600 -0.033 0.000 0.992 168 E CA 1.975 58.386 56.400 0.018 0.000 0.804 168 E CB -0.077 29.630 29.700 0.011 0.000 0.741 168 E HN 0.540 nan 8.360 nan 0.000 0.458 169 T N -1.058 113.442 114.554 -0.091 0.000 2.942 169 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 169 T C 1.667 176.291 174.700 -0.128 0.000 1.062 169 T CA 0.488 62.519 62.100 -0.115 0.000 1.139 169 T CB 0.142 68.919 68.868 -0.151 0.000 0.883 169 T HN -0.089 nan 8.240 nan 0.000 0.468 170 K N 0.538 120.833 120.400 -0.174 0.000 2.202 170 K HA 0.317 4.637 4.320 -0.000 0.000 0.201 170 K C 1.295 177.877 176.600 -0.030 0.000 1.051 170 K CA 0.611 56.813 56.287 -0.142 0.000 0.977 170 K CB 0.045 32.390 32.500 -0.257 0.000 0.792 170 K HN 0.430 nan 8.250 nan 0.000 0.469 171 T N -0.265 114.297 114.554 0.014 0.000 2.654 171 T HA 0.175 4.525 4.350 -0.000 0.000 0.289 171 T C -1.413 173.295 174.700 0.014 0.000 1.062 171 T CA -0.601 61.506 62.100 0.012 0.000 1.041 171 T CB 1.348 70.213 68.868 -0.005 0.000 1.417 171 T HN -0.153 nan 8.240 nan 0.000 0.510 172 Q N 1.796 121.605 119.800 0.015 0.000 2.307 172 Q HA 0.353 4.693 4.340 -0.000 0.000 0.261 172 Q C -1.007 175.058 176.000 0.108 0.000 1.051 172 Q CA 0.058 55.903 55.803 0.069 0.000 0.911 172 Q CB 0.721 29.525 28.738 0.109 0.000 1.227 172 Q HN 0.450 nan 8.270 nan 0.000 0.418 173 L N 4.431 125.703 121.223 0.082 0.000 2.349 173 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 173 L C -1.025 175.868 176.870 0.039 0.000 0.996 173 L CA -0.426 54.469 54.840 0.091 0.000 0.825 173 L CB 1.067 43.168 42.059 0.069 0.000 1.243 173 L HN 0.590 nan 8.230 nan 0.000 0.412 174 H N 4.806 123.885 119.070 0.015 0.000 2.646 174 H HA 0.318 4.874 4.556 -0.000 0.000 0.328 174 H C -0.921 174.426 175.328 0.031 0.000 0.998 174 H CA -0.904 55.154 56.048 0.017 0.000 1.225 174 H CB 1.724 31.489 29.762 0.006 0.000 1.457 174 H HN 0.474 nan 8.280 nan 0.000 0.505 175 K N 3.623 124.080 120.400 0.095 0.000 2.312 175 K HA 0.251 4.571 4.320 -0.000 0.000 0.287 175 K C -0.317 176.338 176.600 0.092 0.000 1.062 175 K CA -0.478 55.863 56.287 0.089 0.000 0.934 175 K CB 1.050 33.588 32.500 0.063 0.000 1.027 175 K HN 0.275 nan 8.250 nan 0.000 0.478 176 I N 2.625 123.249 120.570 0.091 0.000 2.392 176 I HA 0.035 4.205 4.170 -0.000 0.000 0.295 176 I C 0.223 176.380 176.117 0.067 0.000 0.985 176 I CA -0.537 60.809 61.300 0.076 0.000 1.221 176 I CB 1.229 39.271 38.000 0.070 0.000 1.366 176 I HN 0.480 nan 8.210 nan 0.000 0.467 177 N N 5.210 123.944 118.700 0.058 0.000 2.448 177 N HA 0.179 4.919 4.740 -0.000 0.000 0.250 177 N C 0.398 175.937 175.510 0.049 0.000 1.136 177 N CA 0.025 53.106 53.050 0.052 0.000 0.953 177 N CB 1.001 39.515 38.487 0.044 0.000 1.251 177 N HN 0.706 nan 8.380 nan 0.000 0.502 178 A N 3.493 126.342 122.820 0.049 0.000 2.276 178 A HA 0.050 4.370 4.320 -0.000 0.000 0.212 178 A C 1.478 179.082 177.584 0.033 0.000 1.230 178 A CA 0.190 52.251 52.037 0.041 0.000 0.844 178 A CB -0.074 18.945 19.000 0.032 0.000 0.860 178 A HN 0.693 nan 8.150 nan 0.000 0.486 179 E N 0.512 120.733 120.200 0.035 0.000 2.285 179 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 179 E C 1.410 178.027 176.600 0.028 0.000 0.997 179 E CA 0.573 56.991 56.400 0.029 0.000 0.845 179 E CB -0.131 29.588 29.700 0.031 0.000 0.782 179 E HN 0.572 nan 8.360 nan 0.000 0.491 180 G N 1.567 110.386 108.800 0.032 0.000 2.529 180 G HA2 0.085 4.045 3.960 -0.000 0.000 0.277 180 G HA3 0.085 4.045 3.960 -0.000 0.000 0.277 180 G C 0.288 175.206 174.900 0.031 0.000 1.383 180 G CA 0.108 45.227 45.100 0.032 0.000 1.050 180 G HN 0.177 nan 8.290 nan 0.000 0.526 181 T N -1.780 112.794 114.554 0.032 0.000 2.868 181 T HA 0.320 4.670 4.350 -0.000 0.000 0.292 181 T C -1.552 173.173 174.700 0.043 0.000 1.028 181 T CA -1.039 61.079 62.100 0.030 0.000 1.059 181 T CB 1.639 70.523 68.868 0.027 0.000 0.991 181 T HN 0.144 nan 8.240 nan 0.000 0.531 182 P HA -0.142 nan 4.420 nan 0.000 0.216 182 P C 1.568 178.916 177.300 0.079 0.000 1.150 182 P CA 1.056 64.182 63.100 0.044 0.000 0.837 182 P CB 0.069 31.773 31.700 0.006 0.000 0.786 183 E N -0.404 119.834 120.200 0.063 0.000 2.107 183 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 183 E C 1.364 178.047 176.600 0.138 0.000 0.982 183 E CA 1.113 57.572 56.400 0.098 0.000 0.809 183 E CB -1.256 28.476 29.700 0.053 0.000 0.756 183 E HN 0.290 nan 8.360 nan 0.000 0.459 184 D N 1.119 121.573 120.400 0.091 0.000 2.183 184 D HA -0.043 4.596 4.640 -0.000 0.000 0.203 184 D C 2.200 178.552 176.300 0.086 0.000 0.969 184 D CA 0.576 54.621 54.000 0.076 0.000 0.842 184 D CB 0.046 40.877 40.800 0.050 0.000 0.957 184 D HN 0.018 nan 8.370 nan 0.000 0.484 185 V N 1.007 120.981 119.914 0.101 0.000 2.343 185 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 185 V C 2.149 178.329 176.094 0.143 0.000 1.051 185 V CA 1.121 63.483 62.300 0.103 0.000 1.036 185 V CB -0.494 31.387 31.823 0.097 0.000 0.654 185 V HN 0.070 nan 8.190 nan 0.000 0.451 186 F N 0.225 120.188 119.950 0.022 0.000 2.102 186 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 186 F C 1.993 177.812 175.800 0.033 0.000 1.105 186 F CA 1.467 59.484 58.000 0.028 0.000 1.239 186 F CB -0.372 38.638 39.000 0.016 0.000 0.991 186 F HN 0.042 nan 8.300 nan 0.000 0.474 187 L N 0.574 121.802 121.223 0.008 0.000 1.990 187 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 187 L C 2.501 179.307 176.870 -0.107 0.000 1.072 187 L CA 1.878 56.665 54.840 -0.088 0.000 0.755 187 L CB -1.592 40.471 42.059 0.006 0.000 0.889 187 L HN 0.253 nan 8.230 nan 0.000 0.432 188 Q N -0.934 118.844 119.800 -0.037 0.000 2.077 188 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 188 Q C 2.374 178.342 176.000 -0.054 0.000 0.989 188 Q CA 1.487 57.278 55.803 -0.021 0.000 0.853 188 Q CB -0.344 28.407 28.738 0.021 0.000 0.907 188 Q HN 0.462 nan 8.270 nan 0.000 0.418 189 L N -0.298 120.879 121.223 -0.078 0.000 2.042 189 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 189 L C 2.571 179.342 176.870 -0.166 0.000 1.076 189 L CA 0.916 55.696 54.840 -0.099 0.000 0.749 189 L CB -0.425 41.596 42.059 -0.063 0.000 0.893 189 L HN 0.407 nan 8.230 nan 0.000 0.432 190 C N -1.079 118.058 119.300 -0.270 0.000 2.446 190 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 190 C C 2.908 177.827 174.990 -0.120 0.000 1.275 190 C CA 1.175 60.077 59.018 -0.193 0.000 1.727 190 C CB -0.829 26.712 27.740 -0.332 0.000 2.010 190 C HN 0.519 nan 8.230 nan 0.000 0.486 191 T N 1.371 115.856 114.554 -0.115 0.000 2.699 191 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 191 T C 2.055 176.695 174.700 -0.101 0.000 1.036 191 T CA 1.937 63.991 62.100 -0.076 0.000 1.147 191 T CB -0.390 68.454 68.868 -0.039 0.000 0.862 191 T HN 0.666 nan 8.240 nan 0.000 0.446 192 A N 0.734 123.459 122.820 -0.160 0.000 1.897 192 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 192 A C 2.289 179.698 177.584 -0.293 0.000 1.181 192 A CA 1.035 52.852 52.037 -0.367 0.000 0.620 192 A CB -0.646 18.087 19.000 -0.445 0.000 0.821 192 A HN 0.515 nan 8.150 nan 0.000 0.443 193 I N -0.067 120.389 120.570 -0.191 0.000 2.315 193 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 193 I C 1.602 177.713 176.117 -0.010 0.000 1.117 193 I CA 1.297 62.516 61.300 -0.134 0.000 1.404 193 I CB -0.368 37.459 38.000 -0.287 0.000 1.071 193 I HN 0.211 nan 8.210 nan 0.000 0.419 194 D N 0.356 120.718 120.400 -0.064 0.000 2.218 194 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 194 D C 2.360 178.700 176.300 0.067 0.000 0.976 194 D CA 1.582 55.555 54.000 -0.046 0.000 0.853 194 D CB -0.181 40.574 40.800 -0.075 0.000 0.939 194 D HN 0.343 nan 8.370 nan 0.000 0.481 195 S N 0.505 116.214 115.700 0.016 0.000 2.447 195 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 195 S C 1.760 176.402 174.600 0.069 0.000 1.006 195 S CA 0.596 58.815 58.200 0.032 0.000 0.957 195 S CB -0.546 62.648 63.200 -0.010 0.000 0.773 195 S HN 0.429 nan 8.310 nan 0.000 0.507 196 I N -2.651 117.979 120.570 0.100 0.000 3.891 196 I HA 0.551 4.721 4.170 -0.000 0.000 0.331 196 I C -0.186 175.983 176.117 0.087 0.000 1.406 196 I CA -0.799 60.542 61.300 0.068 0.000 1.139 196 I CB -0.394 37.599 38.000 -0.012 0.000 1.056 196 I HN -0.015 nan 8.210 nan 0.000 0.399 197 F N 0.000 119.944 119.950 -0.011 0.000 2.286 197 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 197 F CA 0.000 58.007 58.000 0.011 0.000 1.383 197 F CB 0.000 39.020 39.000 0.033 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574