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 2byp_1_E DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSXXYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.307 176.300 0.012 0.000 2.045 -5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 -5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 -4 D N 1.120 121.531 120.400 0.018 0.000 2.149 -4 D HA -0.102 4.538 4.640 0.000 0.000 0.201 -4 D C 1.212 177.542 176.300 0.049 0.000 0.972 -4 D CA 0.847 54.864 54.000 0.027 0.000 0.835 -4 D CB 0.231 41.044 40.800 0.021 0.000 0.966 -4 D HN 0.149 nan 8.370 nan 0.000 0.476 -3 D N 1.327 121.761 120.400 0.057 0.000 2.104 -3 D HA -0.151 4.489 4.640 0.000 0.000 0.194 -3 D C 1.314 177.729 176.300 0.192 0.000 0.994 -3 D CA 1.060 55.128 54.000 0.113 0.000 0.830 -3 D CB -0.076 40.774 40.800 0.084 0.000 0.959 -3 D HN 0.104 nan 8.370 nan 0.000 0.452 -2 D N -0.035 120.398 120.400 0.055 0.000 2.144 -2 D HA -0.102 4.538 4.640 0.000 0.000 0.199 -2 D C 1.999 178.347 176.300 0.080 0.000 0.984 -2 D CA 0.896 54.895 54.000 -0.002 0.000 0.834 -2 D CB 0.054 40.823 40.800 -0.052 0.000 0.955 -2 D HN 0.219 nan 8.370 nan 0.000 0.465 -1 K N -0.082 120.360 120.400 0.069 0.000 2.155 -1 K HA 0.006 4.326 4.320 0.000 0.000 0.203 -1 K C 2.034 178.674 176.600 0.068 0.000 1.052 -1 K CA 0.361 56.682 56.287 0.058 0.000 0.948 -1 K CB 0.001 32.523 32.500 0.036 0.000 0.728 -1 K HN 0.180 nan 8.250 nan 0.000 0.448 0 L N 0.083 121.358 121.223 0.087 0.000 2.017 0 L HA -0.208 4.132 4.340 0.000 0.000 0.208 0 L C 2.208 179.099 176.870 0.035 0.000 1.073 0 L CA 1.432 56.299 54.840 0.046 0.000 0.745 0 L CB -0.456 41.617 42.059 0.023 0.000 0.894 0 L HN 0.224 nan 8.230 nan 0.000 0.432 1 H N -0.780 118.285 119.070 -0.008 0.000 2.319 1 H HA -0.191 4.365 4.556 0.000 0.000 0.297 1 H C 2.578 177.901 175.328 -0.008 0.000 1.097 1 H CA 1.962 58.005 56.048 -0.010 0.000 1.285 1 H CB -0.313 29.445 29.762 -0.008 0.000 1.368 1 H HN 0.402 nan 8.280 nan 0.000 0.495 2 S N 0.006 115.785 115.700 0.131 0.000 2.383 2 S HA -0.225 4.245 4.470 0.000 0.000 0.227 2 S C 2.078 176.696 174.600 0.030 0.000 1.026 2 S CA 1.316 59.557 58.200 0.069 0.000 0.981 2 S CB -0.188 63.045 63.200 0.055 0.000 0.818 2 S HN 0.468 nan 8.310 nan 0.000 0.472 3 Q N 0.875 120.688 119.800 0.022 0.000 2.084 3 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 3 Q C 2.525 178.510 176.000 -0.026 0.000 0.978 3 Q CA 1.571 57.372 55.803 -0.004 0.000 0.844 3 Q CB -0.520 28.216 28.738 -0.003 0.000 0.898 3 Q HN 0.799 nan 8.270 nan 0.000 0.426 4 A N 0.920 123.724 122.820 -0.027 0.000 1.898 4 A HA -0.187 4.133 4.320 0.000 0.000 0.216 4 A C 1.743 179.304 177.584 -0.039 0.000 1.181 4 A CA 1.410 53.418 52.037 -0.048 0.000 0.620 4 A CB -0.494 18.458 19.000 -0.080 0.000 0.819 4 A HN 0.335 nan 8.150 nan 0.000 0.442 5 N N -0.080 118.614 118.700 -0.010 0.000 2.120 5 N HA -0.145 4.595 4.740 0.000 0.000 0.188 5 N C 1.609 177.095 175.510 -0.040 0.000 1.024 5 N CA 1.503 54.563 53.050 0.016 0.000 0.852 5 N CB -0.534 37.986 38.487 0.056 0.000 1.003 5 N HN 0.392 nan 8.380 nan 0.000 0.424 6 L N 1.203 122.373 121.223 -0.088 0.000 2.046 6 L HA 0.008 4.348 4.340 0.000 0.000 0.208 6 L C 2.159 178.874 176.870 -0.258 0.000 1.077 6 L CA 1.397 56.117 54.840 -0.201 0.000 0.747 6 L CB -0.640 41.340 42.059 -0.132 0.000 0.896 6 L HN 0.122 nan 8.230 nan 0.000 0.432 7 M N -1.225 118.282 119.600 -0.155 0.000 2.117 7 M HA -0.219 4.261 4.480 0.000 0.000 0.262 7 M C 2.454 178.661 176.300 -0.155 0.000 1.065 7 M CA 1.722 56.938 55.300 -0.140 0.000 1.114 7 M CB -0.345 32.206 32.600 -0.081 0.000 1.361 7 M HN 0.212 nan 8.290 nan 0.000 0.408 8 R N 0.597 121.030 120.500 -0.112 0.000 2.073 8 R HA -0.193 4.147 4.340 0.000 0.000 0.234 8 R C 2.145 178.363 176.300 -0.137 0.000 1.134 8 R CA 1.498 57.558 56.100 -0.067 0.000 0.952 8 R CB -0.438 29.871 30.300 0.014 0.000 0.850 8 R HN 0.237 nan 8.270 nan 0.000 0.433 9 L N 1.498 122.551 121.223 -0.283 0.000 1.990 9 L HA -0.219 4.121 4.340 0.000 0.000 0.213 9 L C 1.802 178.175 176.870 -0.828 0.000 1.072 9 L CA 1.982 56.351 54.840 -0.785 0.000 0.755 9 L CB -0.393 40.953 42.059 -1.188 0.000 0.889 9 L HN 0.107 nan 8.230 nan 0.000 0.432 10 K N -1.111 118.824 120.400 -0.775 0.000 2.025 10 K HA -0.149 4.171 4.320 0.000 0.000 0.207 10 K C 2.335 178.663 176.600 -0.453 0.000 1.049 10 K CA 1.473 57.298 56.287 -0.770 0.000 0.933 10 K CB -0.440 31.796 32.500 -0.440 0.000 0.714 10 K HN 0.426 nan 8.250 nan 0.000 0.438 11 S N 1.282 116.840 115.700 -0.236 0.000 2.370 11 S HA -0.210 4.260 4.470 0.000 0.000 0.226 11 S C 1.551 176.081 174.600 -0.117 0.000 1.033 11 S CA 1.793 59.932 58.200 -0.102 0.000 1.011 11 S CB -0.310 62.849 63.200 -0.068 0.000 0.852 11 S HN 0.187 nan 8.310 nan 0.000 0.457 12 D N 1.075 121.372 120.400 -0.172 0.000 2.097 12 D HA -0.043 4.597 4.640 0.000 0.000 0.195 12 D C 2.039 178.241 176.300 -0.164 0.000 0.989 12 D CA 1.142 55.070 54.000 -0.119 0.000 0.827 12 D CB -0.470 40.292 40.800 -0.063 0.000 0.966 12 D HN 0.396 nan 8.370 nan 0.000 0.456 13 L N -0.631 120.367 121.223 -0.375 0.000 2.046 13 L HA -0.130 4.210 4.340 0.000 0.000 0.208 13 L C 2.407 179.163 176.870 -0.190 0.000 1.077 13 L CA 1.088 55.691 54.840 -0.396 0.000 0.747 13 L CB -0.368 41.228 42.059 -0.772 0.000 0.896 13 L HN 0.039 nan 8.230 nan 0.000 0.432 14 F N -0.911 119.032 119.950 -0.011 0.000 2.274 14 F HA 0.008 4.535 4.527 0.000 0.000 0.288 14 F C 2.294 178.107 175.800 0.021 0.000 1.069 14 F CA 0.063 58.075 58.000 0.021 0.000 1.343 14 F CB -0.140 38.867 39.000 0.013 0.000 1.089 14 F HN 0.049 nan 8.300 nan 0.000 0.517 15 N N 0.291 119.094 118.700 0.171 0.000 2.368 15 N HA -0.027 4.713 4.740 0.000 0.000 0.176 15 N C 1.525 177.077 175.510 0.069 0.000 1.021 15 N CA 0.623 53.736 53.050 0.105 0.000 0.888 15 N CB -0.284 38.246 38.487 0.071 0.000 0.995 15 N HN 0.034 nan 8.380 nan 0.000 0.437 16 R N 0.207 120.735 120.500 0.046 0.000 2.310 16 R HA 0.283 4.623 4.340 0.000 0.000 0.202 16 R C -0.143 176.187 176.300 0.050 0.000 0.933 16 R CA 0.099 56.221 56.100 0.037 0.000 1.054 16 R CB 0.228 30.540 30.300 0.019 0.000 0.985 16 R HN 0.024 nan 8.270 nan 0.000 0.489 21 P HA 0.394 nan 4.420 nan 0.000 0.254 21 P C 0.385 177.317 177.300 -0.614 0.000 1.494 21 P CA 0.920 63.784 63.100 -0.394 0.000 0.961 21 P CB 0.365 31.942 31.700 -0.206 0.000 1.493 22 G N 2.146 110.048 108.800 -1.497 0.000 2.781 22 G HA2 -0.123 3.837 3.960 0.000 0.000 0.683 22 G HA3 -0.123 3.837 3.960 0.000 0.000 0.683 22 G C -3.065 171.281 174.900 -0.923 0.000 1.390 22 G CA -0.801 43.524 45.100 -1.291 0.000 0.850 22 G HN 0.248 nan 8.290 nan 0.000 0.557 23 P HA 0.473 nan 4.420 nan 0.000 0.274 23 P C 0.344 177.531 177.300 -0.188 0.000 1.237 23 P CA 0.529 63.402 63.100 -0.378 0.000 0.793 23 P CB 1.291 32.741 31.700 -0.417 0.000 0.977 24 T N -2.665 111.840 114.554 -0.081 0.000 2.831 24 T HA 0.369 4.719 4.350 0.000 0.000 0.287 24 T C 1.117 175.828 174.700 0.018 0.000 1.070 24 T CA -0.861 61.245 62.100 0.010 0.000 1.010 24 T CB 1.386 70.256 68.868 0.004 0.000 1.264 24 T HN 0.185 nan 8.240 nan 0.000 0.532 25 K N 0.135 120.562 120.400 0.045 0.000 2.103 25 K HA -0.122 4.198 4.320 0.000 0.000 0.207 25 K C 1.386 177.961 176.600 -0.041 0.000 1.048 25 K CA 1.838 58.134 56.287 0.016 0.000 0.930 25 K CB -0.131 32.385 32.500 0.027 0.000 0.716 25 K HN 0.552 nan 8.250 nan 0.000 0.444 26 D N 0.473 120.857 120.400 -0.027 0.000 2.240 26 D HA -0.041 4.599 4.640 0.000 0.000 0.206 26 D C -0.141 176.141 176.300 -0.030 0.000 0.963 26 D CA 0.986 54.965 54.000 -0.035 0.000 0.863 26 D CB 0.161 40.948 40.800 -0.021 0.000 0.973 26 D HN 0.149 nan 8.370 nan 0.000 0.501 27 D N 1.390 121.776 120.400 -0.024 0.000 2.456 27 D HA 0.182 4.822 4.640 0.000 0.000 0.287 27 D C -2.430 173.852 176.300 -0.029 0.000 1.186 27 D CA -1.273 52.717 54.000 -0.018 0.000 0.916 27 D CB 1.769 42.571 40.800 0.003 0.000 1.029 27 D HN 0.058 nan 8.370 nan 0.000 0.498 28 P HA 0.222 nan 4.420 nan 0.000 0.281 28 P C -0.722 176.563 177.300 -0.024 0.000 1.249 28 P CA -0.613 62.469 63.100 -0.030 0.000 0.810 28 P CB 1.705 33.398 31.700 -0.013 0.000 1.008 29 L N 1.778 122.982 121.223 -0.031 0.000 2.341 29 L HA 0.344 4.684 4.340 0.000 0.000 0.278 29 L C -0.126 176.770 176.870 0.043 0.000 1.005 29 L CA -0.472 54.366 54.840 -0.004 0.000 0.818 29 L CB 1.955 43.979 42.059 -0.059 0.000 1.259 29 L HN 0.331 nan 8.230 nan 0.000 0.418 30 T N 3.452 118.051 114.554 0.075 0.000 2.780 30 T HA 0.378 4.728 4.350 0.000 0.000 0.294 30 T C -0.235 174.558 174.700 0.154 0.000 0.949 30 T CA -0.248 61.907 62.100 0.093 0.000 1.074 30 T CB 1.349 70.261 68.868 0.073 0.000 0.910 30 T HN 0.247 nan 8.240 nan 0.000 0.501 31 V N 4.198 124.196 119.914 0.140 0.000 2.444 31 V HA 0.390 4.510 4.120 0.000 0.000 0.294 31 V C 0.227 176.396 176.094 0.126 0.000 1.022 31 V CA -0.825 61.583 62.300 0.180 0.000 0.850 31 V CB 1.912 33.816 31.823 0.134 0.000 0.992 31 V HN 0.951 nan 8.190 nan 0.000 0.426 32 T N 6.724 121.357 114.554 0.131 0.000 2.749 32 T HA 0.611 4.961 4.350 0.000 0.000 0.287 32 T C -0.340 174.367 174.700 0.012 0.000 0.970 32 T CA -0.231 61.904 62.100 0.058 0.000 0.980 32 T CB 0.911 69.805 68.868 0.043 0.000 0.924 32 T HN 0.335 nan 8.240 nan 0.000 0.456 33 L N 2.595 123.785 121.223 -0.056 0.000 2.325 33 L HA 0.837 5.177 4.340 0.000 0.000 0.278 33 L C 0.422 177.136 176.870 -0.261 0.000 1.023 33 L CA -0.548 54.171 54.840 -0.201 0.000 0.811 33 L CB 1.737 43.660 42.059 -0.226 0.000 1.249 33 L HN 0.831 nan 8.230 nan 0.000 0.431 34 G N 1.928 110.459 108.800 -0.448 0.000 2.733 34 G HA2 0.594 4.554 3.960 0.000 0.000 0.297 34 G HA3 0.594 4.554 3.960 0.000 0.000 0.297 34 G C -1.846 172.692 174.900 -0.604 0.000 1.422 34 G CA -0.364 44.516 45.100 -0.368 0.000 0.942 34 G HN 0.238 nan 8.290 nan 0.000 0.510 35 F N 0.539 120.405 119.950 -0.140 0.000 2.469 35 F HA 0.579 5.106 4.527 0.000 0.000 0.332 35 F C 0.547 176.309 175.800 -0.062 0.000 1.103 35 F CA -0.630 57.284 58.000 -0.144 0.000 0.979 35 F CB 2.946 41.769 39.000 -0.295 0.000 1.137 35 F HN 0.230 nan 8.300 nan 0.000 0.463 36 T N 4.744 119.392 114.554 0.156 0.000 2.874 36 T HA 0.333 4.683 4.350 0.000 0.000 0.321 36 T C -0.722 174.020 174.700 0.071 0.000 1.075 36 T CA -0.399 61.739 62.100 0.064 0.000 0.966 36 T CB 0.470 69.323 68.868 -0.026 0.000 1.001 36 T HN 0.331 nan 8.240 nan 0.000 0.476 37 L N 3.832 125.120 121.223 0.108 0.000 2.313 37 L HA 0.370 4.710 4.340 0.000 0.000 0.282 37 L C 1.004 177.982 176.870 0.180 0.000 1.092 37 L CA 0.415 55.360 54.840 0.175 0.000 0.831 37 L CB 1.131 43.289 42.059 0.166 0.000 1.159 37 L HN 0.509 nan 8.230 nan 0.000 0.442 38 Q N 1.721 121.560 119.800 0.066 0.000 2.324 38 Q HA 0.250 4.590 4.340 0.000 0.000 0.207 38 Q C -0.587 175.216 176.000 -0.327 0.000 0.928 38 Q CA 0.637 56.372 55.803 -0.113 0.000 0.890 38 Q CB 0.599 29.218 28.738 -0.199 0.000 1.001 38 Q HN 0.760 nan 8.270 nan 0.000 0.517 39 D N -1.462 118.842 120.400 -0.161 0.000 2.769 39 D HA 0.261 4.902 4.640 0.000 0.000 0.219 39 D C -1.568 174.793 176.300 0.101 0.000 1.245 39 D CA -0.385 53.492 54.000 -0.204 0.000 0.801 39 D CB 1.342 42.060 40.800 -0.135 0.000 1.598 39 D HN -0.048 nan 8.370 nan 0.000 0.485 40 I N 3.707 124.408 120.570 0.218 0.000 2.291 40 I HA 0.168 4.338 4.170 0.000 0.000 0.290 40 I C 1.327 177.564 176.117 0.201 0.000 1.050 40 I CA -0.468 60.909 61.300 0.128 0.000 1.245 40 I CB 1.534 39.501 38.000 -0.055 0.000 1.405 40 I HN 0.281 nan 8.210 nan 0.000 0.478 41 V N 5.133 125.120 119.914 0.122 0.000 2.446 41 V HA 0.018 4.138 4.120 0.000 0.000 0.244 41 V C 0.742 176.948 176.094 0.187 0.000 1.039 41 V CA 1.166 63.547 62.300 0.135 0.000 1.045 41 V CB -0.321 31.541 31.823 0.065 0.000 0.681 41 V HN 0.672 nan 8.190 nan 0.000 0.459 42 K N -0.500 119.973 120.400 0.122 0.000 2.523 42 K HA 0.676 4.996 4.320 0.000 0.000 0.257 42 K C -1.598 175.001 176.600 -0.002 0.000 0.932 42 K CA -0.265 56.096 56.287 0.125 0.000 0.812 42 K CB 2.212 34.755 32.500 0.072 0.000 1.326 42 K HN 0.134 nan 8.250 nan 0.000 0.433 43 A N 2.964 125.803 122.820 0.032 0.000 2.340 43 A HA 0.335 4.655 4.320 0.000 0.000 0.297 43 A C -1.555 176.047 177.584 0.031 0.000 1.195 43 A CA -0.569 51.443 52.037 -0.041 0.000 0.769 43 A CB 1.030 19.970 19.000 -0.099 0.000 1.163 43 A HN 0.652 nan 8.150 nan 0.000 0.472 44 D N 2.591 122.985 120.400 -0.010 0.000 2.427 44 D HA 0.271 4.911 4.640 0.000 0.000 0.226 44 D C 1.215 177.510 176.300 -0.008 0.000 1.076 44 D CA 0.296 54.298 54.000 0.003 0.000 0.849 44 D CB 1.260 42.054 40.800 -0.009 0.000 1.052 44 D HN 0.413 nan 8.370 nan 0.000 0.515 45 S N 1.360 117.066 115.700 0.009 0.000 2.562 45 S HA -0.110 4.360 4.470 0.000 0.000 0.221 45 S C 1.713 176.311 174.600 -0.002 0.000 0.975 45 S CA 0.632 58.833 58.200 0.002 0.000 0.918 45 S CB -0.121 63.087 63.200 0.012 0.000 0.772 45 S HN 0.341 nan 8.310 nan 0.000 0.531 46 S N 1.772 117.472 115.700 -0.000 0.000 2.436 46 S HA -0.048 4.422 4.470 0.000 0.000 0.228 46 S C 1.729 176.324 174.600 -0.008 0.000 1.014 46 S CA 0.992 59.191 58.200 -0.002 0.000 0.950 46 S CB -0.814 62.387 63.200 0.002 0.000 0.784 46 S HN 0.748 nan 8.310 nan 0.000 0.504 47 T N -2.598 111.947 114.554 -0.015 0.000 3.004 47 T HA 0.294 4.644 4.350 0.000 0.000 0.266 47 T C 0.109 174.789 174.700 -0.034 0.000 0.986 47 T CA -0.124 61.963 62.100 -0.021 0.000 0.902 47 T CB -0.410 68.446 68.868 -0.021 0.000 1.118 47 T HN 0.218 nan 8.240 nan 0.000 0.522 48 N N 2.160 120.835 118.700 -0.042 0.000 2.727 48 N HA -0.126 4.614 4.740 0.000 0.000 0.251 48 N C -1.016 174.427 175.510 -0.112 0.000 1.040 48 N CA 0.811 53.822 53.050 -0.065 0.000 0.712 48 N CB -1.297 37.162 38.487 -0.047 0.000 0.912 48 N HN 0.763 nan 8.380 nan 0.000 0.545 49 E N -0.562 119.562 120.200 -0.127 0.000 2.210 49 E HA 0.616 4.966 4.350 0.000 0.000 0.266 49 E C -0.545 175.915 176.600 -0.234 0.000 0.883 49 E CA -0.824 55.465 56.400 -0.186 0.000 0.761 49 E CB 2.284 31.923 29.700 -0.102 0.000 1.156 49 E HN -0.038 nan 8.360 nan 0.000 0.412 50 V N 2.454 122.111 119.914 -0.427 0.000 2.769 50 V HA 0.331 4.451 4.120 0.000 0.000 0.312 50 V C -0.949 175.018 176.094 -0.212 0.000 1.061 50 V CA -0.855 61.223 62.300 -0.369 0.000 0.931 50 V CB 2.191 33.705 31.823 -0.514 0.000 1.010 50 V HN 0.637 nan 8.190 nan 0.000 0.433 51 D N 3.676 124.038 120.400 -0.064 0.000 2.408 51 D HA 0.617 5.257 4.640 0.000 0.000 0.243 51 D C -0.712 175.645 176.300 0.096 0.000 1.075 51 D CA -0.063 53.970 54.000 0.054 0.000 0.832 51 D CB 1.750 42.569 40.800 0.032 0.000 1.162 51 D HN 0.277 nan 8.370 nan 0.000 0.515 52 L N 1.092 122.432 121.223 0.195 0.000 2.334 52 L HA 0.648 4.988 4.340 0.000 0.000 0.273 52 L C -0.355 176.601 176.870 0.144 0.000 1.013 52 L CA -1.270 53.696 54.840 0.209 0.000 0.816 52 L CB 1.990 44.252 42.059 0.339 0.000 1.278 52 L HN -0.038 nan 8.230 nan 0.000 0.431 53 V N 2.659 122.635 119.914 0.102 0.000 2.417 53 V HA 0.519 4.639 4.120 0.000 0.000 0.291 53 V C -0.912 175.231 176.094 0.081 0.000 1.024 53 V CA -0.501 61.793 62.300 -0.010 0.000 0.861 53 V CB 1.165 32.968 31.823 -0.034 0.000 0.985 53 V HN 0.684 nan 8.190 nan 0.000 0.436 54 Y N 2.588 122.934 120.300 0.077 0.000 2.638 54 Y HA 0.706 5.256 4.550 0.000 0.000 0.335 54 Y C -1.468 174.577 175.900 0.241 0.000 1.155 54 Y CA -1.965 56.185 58.100 0.083 0.000 1.046 54 Y CB 1.289 39.823 38.460 0.123 0.000 1.303 54 Y HN 0.482 nan 8.280 nan 0.000 0.460 55 Y N 0.928 121.367 120.300 0.231 0.000 2.330 55 Y HA 0.345 4.895 4.550 0.000 0.000 0.336 55 Y C -0.011 175.984 175.900 0.158 0.000 1.036 55 Y CA -1.029 57.129 58.100 0.097 0.000 1.125 55 Y CB 1.808 40.277 38.460 0.014 0.000 1.194 55 Y HN 0.640 nan 8.280 nan 0.000 0.469 56 E N 4.231 124.541 120.200 0.182 0.000 2.055 56 E HA 0.130 4.480 4.350 0.000 0.000 0.274 56 E C -1.070 175.392 176.600 -0.231 0.000 0.949 56 E CA -0.550 55.788 56.400 -0.104 0.000 0.775 56 E CB 0.716 30.401 29.700 -0.025 0.000 1.097 56 E HN 0.639 nan 8.360 nan 0.000 0.404 57 Q N 3.604 123.239 119.800 -0.276 0.000 2.323 57 Q HA 0.137 4.477 4.340 0.000 0.000 0.257 57 Q C -0.638 175.269 176.000 -0.156 0.000 1.022 57 Q CA 0.090 55.786 55.803 -0.177 0.000 0.919 57 Q CB 1.219 29.880 28.738 -0.127 0.000 1.220 57 Q HN 0.454 nan 8.270 nan 0.000 0.427 58 Q N 2.402 122.189 119.800 -0.023 0.000 2.316 58 Q HA 0.498 4.838 4.340 0.000 0.000 0.264 58 Q C -0.541 175.610 176.000 0.251 0.000 0.987 58 Q CA -0.606 55.297 55.803 0.166 0.000 0.852 58 Q CB 2.099 31.044 28.738 0.346 0.000 1.287 58 Q HN 0.240 nan 8.270 nan 0.000 0.448 59 R N 2.480 123.140 120.500 0.267 0.000 2.502 59 R HA 0.439 4.779 4.340 0.000 0.000 0.300 59 R C -1.558 174.945 176.300 0.338 0.000 0.984 59 R CA -0.348 55.833 56.100 0.135 0.000 0.882 59 R CB 1.464 31.783 30.300 0.032 0.000 1.180 59 R HN 0.766 nan 8.270 nan 0.000 0.444 60 W N 1.834 123.162 121.300 0.048 0.000 3.018 60 W HA 0.615 5.275 4.660 0.000 0.000 0.352 60 W C -1.500 175.025 176.519 0.010 0.000 1.230 60 W CA -1.050 56.325 57.345 0.050 0.000 1.162 60 W CB 1.215 30.753 29.460 0.130 0.000 1.483 60 W HN 0.210 nan 8.180 nan 0.000 0.584 61 K N 1.842 122.317 120.400 0.124 0.000 2.535 61 K HA 0.602 4.922 4.320 0.000 0.000 0.250 61 K C -2.043 174.566 176.600 0.014 0.000 0.948 61 K CA -0.616 55.648 56.287 -0.037 0.000 0.796 61 K CB 1.605 34.074 32.500 -0.051 0.000 1.216 61 K HN 0.754 nan 8.250 nan 0.000 0.432 62 L N 4.292 125.483 121.223 -0.054 0.000 2.381 62 L HA 0.319 4.659 4.340 0.000 0.000 0.274 62 L C 1.164 177.980 176.870 -0.091 0.000 0.988 62 L CA -0.890 53.885 54.840 -0.109 0.000 0.824 62 L CB 1.734 43.675 42.059 -0.197 0.000 1.263 62 L HN 0.755 nan 8.230 nan 0.000 0.410 63 N N 0.926 119.577 118.700 -0.083 0.000 2.091 63 N HA -0.198 4.542 4.740 0.000 0.000 0.193 63 N C 1.665 177.164 175.510 -0.019 0.000 1.021 63 N CA 2.006 55.029 53.050 -0.045 0.000 0.862 63 N CB 0.117 38.586 38.487 -0.030 0.000 1.018 63 N HN 0.749 nan 8.380 nan 0.000 0.429 64 S N 0.103 115.779 115.700 -0.041 0.000 2.507 64 S HA -0.001 4.469 4.470 0.000 0.000 0.235 64 S C 1.643 176.274 174.600 0.052 0.000 0.988 64 S CA 0.488 58.692 58.200 0.007 0.000 0.944 64 S CB -0.189 63.012 63.200 0.001 0.000 0.762 64 S HN 0.272 nan 8.310 nan 0.000 0.526 65 L N 0.321 121.577 121.223 0.054 0.000 2.818 65 L HA 0.413 4.753 4.340 0.000 0.000 0.243 65 L C 0.402 177.413 176.870 0.236 0.000 1.185 65 L CA -0.209 54.721 54.840 0.151 0.000 0.988 65 L CB -0.151 41.991 42.059 0.137 0.000 1.292 65 L HN 0.258 nan 8.230 nan 0.000 0.519 66 M N 0.319 120.001 119.600 0.136 0.000 2.255 66 M HA 0.258 4.738 4.480 0.000 0.000 0.336 66 M C -0.621 175.850 176.300 0.286 0.000 1.135 66 M CA 0.105 55.453 55.300 0.080 0.000 1.145 66 M CB 0.923 33.525 32.600 0.003 0.000 1.473 66 M HN 0.154 nan 8.290 nan 0.000 0.462 67 W N 0.569 121.904 121.300 0.059 0.000 3.025 67 W HA 0.523 5.183 4.660 0.000 0.000 0.343 67 W C -1.938 174.665 176.519 0.141 0.000 1.246 67 W CA -0.969 56.427 57.345 0.085 0.000 1.178 67 W CB 0.552 29.971 29.460 -0.067 0.000 1.463 67 W HN 0.407 nan 8.180 nan 0.000 0.578 68 D N 1.847 122.493 120.400 0.409 0.000 2.454 68 D HA 0.391 5.031 4.640 0.000 0.000 0.225 68 D C -1.635 174.853 176.300 0.313 0.000 1.081 68 D CA -2.570 51.553 54.000 0.205 0.000 0.864 68 D CB 1.844 42.735 40.800 0.150 0.000 1.040 68 D HN 0.026 nan 8.370 nan 0.000 0.517 69 P HA -0.125 nan 4.420 nan 0.000 0.218 69 P C 1.077 178.494 177.300 0.195 0.000 1.146 69 P CA 0.798 64.046 63.100 0.247 0.000 0.813 69 P CB 0.264 31.936 31.700 -0.048 0.000 0.778 70 N N -0.386 118.368 118.700 0.090 0.000 2.289 70 N HA -0.161 4.579 4.740 0.000 0.000 0.184 70 N C 1.407 176.928 175.510 0.018 0.000 1.016 70 N CA 1.025 54.102 53.050 0.044 0.000 0.872 70 N CB -0.207 38.286 38.487 0.010 0.000 0.973 70 N HN 0.397 nan 8.380 nan 0.000 0.433 71 E N -0.634 119.576 120.200 0.015 0.000 2.435 71 E HA -0.056 4.294 4.350 0.000 0.000 0.195 71 E C -0.132 176.198 176.600 -0.450 0.000 1.029 71 E CA 0.475 56.743 56.400 -0.220 0.000 0.865 71 E CB 0.239 29.756 29.700 -0.305 0.000 0.833 71 E HN 0.418 nan 8.360 nan 0.000 0.510 72 Y N -0.515 119.815 120.300 0.050 0.000 2.577 72 Y HA 0.306 4.856 4.550 0.000 0.000 0.307 72 Y C 0.796 176.709 175.900 0.022 0.000 0.940 72 Y CA -0.331 57.769 58.100 0.000 0.000 1.132 72 Y CB 1.204 39.622 38.460 -0.070 0.000 1.184 72 Y HN -0.012 nan 8.280 nan 0.000 0.611 73 G N 1.460 110.326 108.800 0.109 0.000 2.249 73 G HA2 -0.389 3.571 3.960 0.000 0.000 0.273 73 G HA3 -0.389 3.571 3.960 0.000 0.000 0.273 73 G C 0.406 175.362 174.900 0.093 0.000 1.036 73 G CA 0.619 45.768 45.100 0.082 0.000 0.824 73 G HN 0.624 nan 8.290 nan 0.000 0.504 74 N N -2.366 116.401 118.700 0.111 0.000 2.878 74 N HA -0.184 4.556 4.740 0.000 0.000 0.247 74 N C 0.600 176.191 175.510 0.136 0.000 1.021 74 N CA 1.437 54.543 53.050 0.093 0.000 0.873 74 N CB -1.533 36.983 38.487 0.049 0.000 1.128 74 N HN 0.775 nan 8.380 nan 0.000 0.571 75 I N 1.585 122.281 120.570 0.211 0.000 2.587 75 I HA -0.033 4.137 4.170 0.000 0.000 0.284 75 I C 1.802 178.185 176.117 0.443 0.000 1.134 75 I CA 0.751 62.212 61.300 0.267 0.000 1.410 75 I CB 0.594 38.711 38.000 0.195 0.000 1.392 75 I HN 0.192 nan 8.210 nan 0.000 0.545 76 T N 0.493 115.248 114.554 0.334 0.000 3.022 76 T HA 0.153 4.503 4.350 0.000 0.000 0.250 76 T C 0.112 175.073 174.700 0.436 0.000 1.060 76 T CA -0.245 62.037 62.100 0.304 0.000 1.013 76 T CB -0.006 68.961 68.868 0.166 0.000 0.982 76 T HN 0.729 nan 8.240 nan 0.000 0.508 77 D N 0.390 121.088 120.400 0.497 0.000 2.648 77 D HA 0.434 5.074 4.640 0.000 0.000 0.244 77 D C -1.235 175.316 176.300 0.417 0.000 1.244 77 D CA -0.822 53.429 54.000 0.418 0.000 0.772 77 D CB 1.511 42.412 40.800 0.168 0.000 1.379 77 D HN 0.316 nan 8.370 nan 0.000 0.428 78 F N -1.535 118.514 119.950 0.164 0.000 2.686 78 F HA 0.733 5.260 4.527 0.000 0.000 0.311 78 F C -1.524 174.310 175.800 0.056 0.000 1.128 78 F CA -1.117 56.917 58.000 0.057 0.000 0.946 78 F CB 1.370 40.343 39.000 -0.045 0.000 1.336 78 F HN 0.209 nan 8.300 nan 0.000 0.457 79 R N 0.841 121.456 120.500 0.192 0.000 2.532 79 R HA 0.775 5.115 4.340 0.000 0.000 0.295 79 R C -0.967 175.473 176.300 0.233 0.000 0.968 79 R CA -0.764 55.386 56.100 0.084 0.000 0.916 79 R CB 2.007 32.351 30.300 0.073 0.000 1.124 79 R HN 0.911 nan 8.270 nan 0.000 0.463 80 T N -0.067 114.568 114.554 0.135 0.000 2.853 80 T HA 0.224 4.574 4.350 0.000 0.000 0.311 80 T C -0.926 173.794 174.700 0.033 0.000 1.307 80 T CA -0.550 61.654 62.100 0.173 0.000 1.019 80 T CB 1.523 70.627 68.868 0.394 0.000 1.264 80 T HN 0.481 nan 8.240 nan 0.000 0.497 81 S N 1.507 117.205 115.700 -0.003 0.000 2.552 81 S HA 0.328 4.798 4.470 0.000 0.000 0.289 81 S C 1.607 176.129 174.600 -0.129 0.000 1.304 81 S CA 0.254 58.421 58.200 -0.054 0.000 1.063 81 S CB 0.206 63.371 63.200 -0.057 0.000 0.848 81 S HN 0.881 nan 8.310 nan 0.000 0.499 82 A N 4.845 127.554 122.820 -0.185 0.000 2.125 82 A HA 0.136 4.456 4.320 0.000 0.000 0.219 82 A C 2.273 179.707 177.584 -0.250 0.000 1.156 82 A CA 1.506 53.331 52.037 -0.354 0.000 0.671 82 A CB -1.032 17.515 19.000 -0.754 0.000 0.794 82 A HN 1.220 nan 8.150 nan 0.000 0.459 83 A N -0.137 122.582 122.820 -0.167 0.000 2.070 83 A HA -0.124 4.196 4.320 0.000 0.000 0.220 83 A C 1.460 178.948 177.584 -0.160 0.000 1.159 83 A CA 1.613 53.572 52.037 -0.131 0.000 0.656 83 A CB -0.342 18.603 19.000 -0.092 0.000 0.800 83 A HN 0.412 nan 8.150 nan 0.000 0.453 84 D N -0.489 119.768 120.400 -0.239 0.000 2.355 84 D HA 0.158 4.798 4.640 0.000 0.000 0.218 84 D C 0.732 176.761 176.300 -0.451 0.000 1.004 84 D CA 0.692 54.426 54.000 -0.443 0.000 0.880 84 D CB 0.025 40.409 40.800 -0.693 0.000 0.911 84 D HN 0.733 nan 8.370 nan 0.000 0.528 85 I N -5.012 115.454 120.570 -0.173 0.000 3.174 85 I HA 0.493 4.663 4.170 0.000 0.000 0.313 85 I C -0.884 175.339 176.117 0.177 0.000 1.155 85 I CA -1.566 59.770 61.300 0.060 0.000 0.977 85 I CB 1.684 39.778 38.000 0.156 0.000 1.248 85 I HN -0.238 nan 8.210 nan 0.000 0.453 86 W N 3.110 124.507 121.300 0.162 0.000 2.218 86 W HA 0.599 5.259 4.660 -0.000 0.000 0.326 86 W C -0.441 176.152 176.519 0.124 0.000 1.276 86 W CA 0.522 57.964 57.345 0.163 0.000 1.210 86 W CB 1.103 30.765 29.460 0.338 0.000 1.143 86 W HN 0.770 nan 8.180 nan 0.000 0.563 87 T N 4.386 118.438 114.554 -0.837 0.000 2.900 87 T HA 0.554 4.904 4.350 0.000 0.000 0.295 87 T C -2.626 170.999 174.700 -1.792 0.000 1.044 87 T CA -2.147 59.310 62.100 -1.071 0.000 0.995 87 T CB 1.617 70.198 68.868 -0.477 0.000 1.072 87 T HN 0.324 nan 8.240 nan 0.000 0.473 88 P HA 0.229 nan 4.420 nan 0.000 0.272 88 P C -0.371 176.693 177.300 -0.394 0.000 1.223 88 P CA -0.164 62.370 63.100 -0.944 0.000 0.784 88 P CB 0.506 31.877 31.700 -0.549 0.000 0.923 89 D N 1.745 122.078 120.400 -0.110 0.000 3.168 89 D HA 0.078 4.718 4.640 0.000 0.000 0.255 89 D C 0.114 176.480 176.300 0.111 0.000 1.314 89 D CA -0.311 53.703 54.000 0.023 0.000 0.900 89 D CB -0.566 40.318 40.800 0.139 0.000 1.072 89 D HN 0.063 nan 8.370 nan 0.000 0.487 90 I N 1.166 121.775 120.570 0.065 0.000 2.471 90 I HA 0.169 4.339 4.170 0.000 0.000 0.286 90 I C 0.482 176.684 176.117 0.142 0.000 1.079 90 I CA 0.091 61.462 61.300 0.119 0.000 1.398 90 I CB 0.380 38.438 38.000 0.097 0.000 1.403 90 I HN -0.018 nan 8.210 nan 0.000 0.530 91 T N 4.794 119.421 114.554 0.123 0.000 2.893 91 T HA 0.605 4.955 4.350 0.000 0.000 0.293 91 T C -0.026 174.573 174.700 -0.168 0.000 1.027 91 T CA -0.625 61.504 62.100 0.048 0.000 0.988 91 T CB 2.042 70.968 68.868 0.096 0.000 1.043 91 T HN 0.677 nan 8.240 nan 0.000 0.461 92 A N 1.668 124.336 122.820 -0.253 0.000 2.404 92 A HA 0.424 4.744 4.320 0.000 0.000 0.273 92 A C 0.215 177.639 177.584 -0.268 0.000 1.144 92 A CA -0.139 51.480 52.037 -0.696 0.000 0.806 92 A CB -0.227 18.378 19.000 -0.658 0.000 1.080 92 A HN 0.902 nan 8.150 nan 0.000 0.509 93 Y N 1.792 121.997 120.300 -0.159 0.000 2.561 93 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 93 Y C 1.904 177.820 175.900 0.026 0.000 1.141 93 Y CA 1.060 59.185 58.100 0.043 0.000 1.303 93 Y CB 0.062 38.555 38.460 0.056 0.000 1.015 93 Y HN 0.717 nan 8.280 nan 0.000 0.547 94 S N -1.638 114.116 115.700 0.089 0.000 2.809 94 S HA 0.223 4.693 4.470 0.000 0.000 0.248 94 S C 0.237 174.906 174.600 0.115 0.000 1.071 94 S CA -0.461 57.803 58.200 0.108 0.000 1.059 94 S CB -0.619 62.654 63.200 0.122 0.000 0.923 94 S HN 0.165 nan 8.310 nan 0.000 0.516 95 S N 1.492 117.234 115.700 0.069 0.000 2.579 95 S HA 0.307 4.777 4.470 0.000 0.000 0.275 95 S C 1.030 175.673 174.600 0.072 0.000 1.345 95 S CA 0.374 58.626 58.200 0.087 0.000 1.031 95 S CB 0.847 64.071 63.200 0.040 0.000 0.892 95 S HN 0.616 nan 8.310 nan 0.000 0.529 96 T N -0.614 113.980 114.554 0.067 0.000 3.010 96 T HA 0.365 4.715 4.350 0.000 0.000 0.257 96 T C 0.392 175.105 174.700 0.022 0.000 1.020 96 T CA -0.557 61.564 62.100 0.036 0.000 0.938 96 T CB -0.189 68.691 68.868 0.020 0.000 1.049 96 T HN 0.757 nan 8.240 nan 0.000 0.522 97 R N 0.826 121.342 120.500 0.026 0.000 2.739 97 R HA 0.545 4.885 4.340 0.000 0.000 0.271 97 R C -3.298 173.007 176.300 0.008 0.000 1.010 97 R CA -2.145 53.962 56.100 0.013 0.000 0.897 97 R CB 0.455 30.764 30.300 0.014 0.000 1.236 97 R HN 0.002 nan 8.270 nan 0.000 0.466 98 P HA 0.024 nan 4.420 nan 0.000 0.266 98 P C -0.341 176.959 177.300 -0.000 0.000 1.195 98 P CA -0.317 62.775 63.100 -0.013 0.000 0.768 98 P CB 0.467 32.155 31.700 -0.021 0.000 0.838 99 V N 3.726 123.642 119.914 0.004 0.000 2.740 99 V HA -0.010 4.110 4.120 0.000 0.000 0.303 99 V C 0.676 176.764 176.094 -0.010 0.000 1.054 99 V CA 0.332 62.639 62.300 0.012 0.000 1.106 99 V CB 0.091 31.935 31.823 0.035 0.000 0.957 99 V HN 0.511 nan 8.190 nan 0.000 0.486 100 Q N 2.493 122.279 119.800 -0.024 0.000 2.293 100 Q HA 0.500 4.840 4.340 0.000 0.000 0.261 100 Q C -1.035 174.935 176.000 -0.051 0.000 0.960 100 Q CA -0.628 55.156 55.803 -0.032 0.000 0.882 100 Q CB 2.261 30.982 28.738 -0.028 0.000 1.275 100 Q HN 0.590 nan 8.270 nan 0.000 0.445 101 V N 4.834 124.723 119.914 -0.041 0.000 2.406 101 V HA 0.116 4.236 4.120 0.000 0.000 0.272 101 V C 0.658 176.720 176.094 -0.053 0.000 1.043 101 V CA 0.089 62.359 62.300 -0.050 0.000 0.915 101 V CB 0.879 32.688 31.823 -0.025 0.000 0.988 101 V HN 0.785 nan 8.190 nan 0.000 0.466 102 L N 4.095 125.276 121.223 -0.071 0.000 2.693 102 L HA 0.268 4.608 4.340 0.000 0.000 0.235 102 L C 0.735 177.562 176.870 -0.071 0.000 1.127 102 L CA 0.187 54.989 54.840 -0.062 0.000 0.914 102 L CB 0.403 42.428 42.059 -0.056 0.000 1.193 102 L HN 0.788 nan 8.230 nan 0.000 0.502 103 S N -1.815 113.833 115.700 -0.088 0.000 2.661 103 S HA 0.704 5.174 4.470 0.000 0.000 0.285 103 S C -2.871 171.696 174.600 -0.055 0.000 1.138 103 S CA -1.450 56.690 58.200 -0.100 0.000 0.855 103 S CB 1.635 64.722 63.200 -0.188 0.000 1.136 103 S HN -0.247 nan 8.310 nan 0.000 0.484 104 P HA 0.195 nan 4.420 nan 0.000 0.268 104 P C -1.005 176.328 177.300 0.055 0.000 1.208 104 P CA -0.143 62.960 63.100 0.004 0.000 0.777 104 P CB 0.135 31.836 31.700 0.001 0.000 0.875 105 Q N 1.880 121.746 119.800 0.110 0.000 2.636 105 Q HA 0.443 4.783 4.340 0.000 0.000 0.233 105 Q C -0.538 175.574 176.000 0.186 0.000 1.143 105 Q CA -0.055 55.910 55.803 0.270 0.000 0.969 105 Q CB 0.232 29.107 28.738 0.227 0.000 1.185 105 Q HN 0.437 nan 8.270 nan 0.000 0.546 106 I N 0.979 121.689 120.570 0.234 0.000 2.533 106 I HA 0.573 4.743 4.170 0.000 0.000 0.290 106 I C -0.537 175.674 176.117 0.157 0.000 1.056 106 I CA -0.911 60.452 61.300 0.106 0.000 1.057 106 I CB 2.016 40.055 38.000 0.065 0.000 1.240 106 I HN 0.357 nan 8.210 nan 0.000 0.423 107 A N 5.788 128.621 122.820 0.020 0.000 2.306 107 A HA 0.829 5.149 4.320 0.000 0.000 0.330 107 A C -0.646 176.887 177.584 -0.085 0.000 1.146 107 A CA -0.543 51.488 52.037 -0.010 0.000 0.827 107 A CB 1.348 20.259 19.000 -0.148 0.000 1.178 107 A HN 0.436 nan 8.150 nan 0.000 0.490 108 V N 2.177 122.021 119.914 -0.117 0.000 2.394 108 V HA 0.426 4.546 4.120 0.000 0.000 0.282 108 V C -0.316 175.609 176.094 -0.281 0.000 1.031 108 V CA -0.370 61.825 62.300 -0.175 0.000 0.881 108 V CB 1.189 32.948 31.823 -0.107 0.000 0.982 108 V HN 0.601 nan 8.190 nan 0.000 0.451 109 V N 3.923 123.583 119.914 -0.423 0.000 2.495 109 V HA 0.502 4.622 4.120 0.000 0.000 0.298 109 V C 0.282 176.272 176.094 -0.174 0.000 1.031 109 V CA -0.347 61.711 62.300 -0.404 0.000 0.871 109 V CB 1.942 33.387 31.823 -0.631 0.000 0.988 109 V HN 0.903 nan 8.190 nan 0.000 0.432 110 T N 2.227 116.689 114.554 -0.153 0.000 2.943 110 T HA 0.294 4.644 4.350 0.000 0.000 0.284 110 T C 1.134 175.514 174.700 -0.533 0.000 1.015 110 T CA -0.062 61.917 62.100 -0.203 0.000 1.042 110 T CB 1.065 69.769 68.868 -0.273 0.000 1.055 110 T HN 1.013 nan 8.240 nan 0.000 0.500 111 H N 0.588 119.106 119.070 -0.919 0.000 2.518 111 H HA -0.059 4.497 4.556 0.000 0.000 0.289 111 H C 1.316 176.098 175.328 -0.909 0.000 1.051 111 H CA 1.644 56.623 56.048 -1.783 0.000 1.280 111 H CB -0.184 28.675 29.762 -1.506 0.000 1.380 111 H HN 0.535 nan 8.280 nan 0.000 0.566 112 D N -0.108 119.748 120.400 -0.906 0.000 2.352 112 D HA 0.049 4.689 4.640 0.000 0.000 0.232 112 D C 1.710 177.824 176.300 -0.310 0.000 1.055 112 D CA 0.544 54.243 54.000 -0.502 0.000 0.891 112 D CB -0.591 39.925 40.800 -0.472 0.000 0.897 112 D HN 0.659 nan 8.370 nan 0.000 0.529 113 G N -0.588 108.037 108.800 -0.291 0.000 2.159 113 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 113 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 113 G C 0.305 175.092 174.900 -0.189 0.000 0.977 113 G CA 0.205 45.216 45.100 -0.148 0.000 0.652 113 G HN 0.427 nan 8.290 nan 0.000 0.531 114 S N -0.183 115.366 115.700 -0.251 0.000 2.533 114 S HA 0.476 4.946 4.470 0.000 0.000 0.282 114 S C 0.496 174.881 174.600 -0.357 0.000 1.304 114 S CA 0.025 58.056 58.200 -0.281 0.000 1.063 114 S CB 1.554 64.600 63.200 -0.258 0.000 0.881 114 S HN 0.690 nan 8.310 nan 0.000 0.493 115 V N 5.149 124.727 119.914 -0.560 0.000 2.555 115 V HA 0.589 4.709 4.120 0.000 0.000 0.302 115 V C -0.250 175.425 176.094 -0.699 0.000 1.038 115 V CA -0.791 61.065 62.300 -0.741 0.000 0.887 115 V CB 1.640 32.698 31.823 -1.275 0.000 0.991 115 V HN 0.844 nan 8.190 nan 0.000 0.434 116 M N 6.100 125.445 119.600 -0.424 0.000 2.259 116 M HA 0.724 5.204 4.480 0.000 0.000 0.304 116 M C -2.029 174.249 176.300 -0.037 0.000 1.019 116 M CA -0.475 54.694 55.300 -0.219 0.000 0.922 116 M CB 1.650 34.165 32.600 -0.141 0.000 1.600 116 M HN 0.528 nan 8.290 nan 0.000 0.433 117 F N 6.680 126.557 119.950 -0.121 0.000 2.557 117 F HA 0.696 5.223 4.527 0.000 0.000 0.316 117 F C -1.751 174.044 175.800 -0.009 0.000 1.141 117 F CA -1.419 56.567 58.000 -0.023 0.000 0.922 117 F CB 1.395 40.469 39.000 0.124 0.000 1.194 117 F HN 0.585 nan 8.300 nan 0.000 0.443 118 I N 8.279 128.649 120.570 -0.333 0.000 2.750 118 I HA 0.249 4.419 4.170 0.000 0.000 0.279 118 I C -2.424 173.385 176.117 -0.514 0.000 1.206 118 I CA -1.641 59.436 61.300 -0.372 0.000 1.101 118 I CB 0.976 38.860 38.000 -0.194 0.000 1.431 118 I HN 0.309 nan 8.210 nan 0.000 0.551 119 P HA 0.177 nan 4.420 nan 0.000 0.271 119 P C -0.183 176.951 177.300 -0.277 0.000 1.220 119 P CA -0.043 62.760 63.100 -0.496 0.000 0.768 119 P CB 1.246 32.639 31.700 -0.512 0.000 0.848 120 A N 4.438 127.099 122.820 -0.265 0.000 2.363 120 A HA 0.392 4.712 4.320 0.000 0.000 0.270 120 A C 0.052 177.544 177.584 -0.154 0.000 1.121 120 A CA -0.129 51.828 52.037 -0.134 0.000 0.800 120 A CB 0.170 19.078 19.000 -0.153 0.000 1.052 120 A HN 0.605 nan 8.150 nan 0.000 0.493 121 Q N 0.530 120.179 119.800 -0.253 0.000 2.379 121 Q HA 0.446 4.786 4.340 0.000 0.000 0.278 121 Q C -0.849 174.918 176.000 -0.387 0.000 1.068 121 Q CA -0.717 54.890 55.803 -0.326 0.000 0.816 121 Q CB 2.846 31.354 28.738 -0.383 0.000 1.387 121 Q HN 0.791 nan 8.270 nan 0.000 0.413 122 R N 1.998 122.376 120.500 -0.204 0.000 2.338 122 R HA 0.545 4.885 4.340 0.000 0.000 0.317 122 R C -1.616 174.656 176.300 -0.047 0.000 0.968 122 R CA -0.576 55.450 56.100 -0.122 0.000 0.849 122 R CB 0.733 31.000 30.300 -0.054 0.000 1.128 122 R HN 0.543 nan 8.270 nan 0.000 0.448 123 L N 2.999 124.249 121.223 0.045 0.000 2.356 123 L HA 0.448 4.788 4.340 0.000 0.000 0.277 123 L C -1.188 175.810 176.870 0.215 0.000 0.996 123 L CA -0.002 54.936 54.840 0.164 0.000 0.822 123 L CB 2.345 44.600 42.059 0.327 0.000 1.256 123 L HN 0.535 nan 8.230 nan 0.000 0.413 124 S N 5.525 121.322 115.700 0.162 0.000 2.457 124 S HA 0.729 5.199 4.470 0.000 0.000 0.289 124 S C -0.709 174.019 174.600 0.213 0.000 1.163 124 S CA -0.331 57.953 58.200 0.139 0.000 1.078 124 S CB 0.329 63.559 63.200 0.050 0.000 0.987 124 S HN 0.515 nan 8.310 nan 0.000 0.482 125 F N -0.097 119.851 119.950 -0.004 0.000 2.629 125 F HA 0.681 5.208 4.527 0.000 0.000 0.316 125 F C -0.699 175.095 175.800 -0.010 0.000 1.081 125 F CA -1.679 56.312 58.000 -0.015 0.000 0.954 125 F CB 0.963 39.942 39.000 -0.036 0.000 1.337 125 F HN 0.260 nan 8.300 nan 0.000 0.474 126 M N 3.143 122.751 119.600 0.013 0.000 2.356 126 M HA 0.292 4.772 4.480 0.000 0.000 0.348 126 M C -0.736 175.458 176.300 -0.177 0.000 1.595 126 M CA 0.326 55.584 55.300 -0.070 0.000 1.095 126 M CB 0.200 32.827 32.600 0.045 0.000 1.963 126 M HN 0.719 nan 8.290 nan 0.000 0.459 127 c N 4.132 122.577 118.600 -0.258 0.000 2.947 127 c HA 0.272 4.842 4.570 0.000 0.000 0.401 127 c C -1.232 172.788 174.090 -0.117 0.000 1.019 127 c CA -1.030 55.164 56.329 -0.224 0.000 1.230 127 c CB 1.224 43.414 42.510 -0.533 0.000 1.644 127 c HN 0.869 nan 8.230 nan 0.000 0.523 128 D N 6.885 127.259 120.400 -0.043 0.000 2.339 128 D HA 0.353 4.993 4.640 0.000 0.000 0.241 128 D C -1.251 175.035 176.300 -0.023 0.000 1.183 128 D CA -1.735 52.247 54.000 -0.031 0.000 0.859 128 D CB 1.562 42.350 40.800 -0.020 0.000 1.067 128 D HN 0.542 nan 8.370 nan 0.000 0.484 129 P HA 0.031 nan 4.420 nan 0.000 0.255 129 P C -0.093 177.155 177.300 -0.087 0.000 1.301 129 P CA -0.214 62.862 63.100 -0.040 0.000 0.817 129 P CB -0.171 31.540 31.700 0.018 0.000 1.259 130 T N 0.921 115.437 114.554 -0.063 0.000 2.866 130 T HA 0.271 4.621 4.350 0.000 0.000 0.293 130 T C 1.522 176.165 174.700 -0.095 0.000 1.005 130 T CA 1.695 63.759 62.100 -0.060 0.000 1.162 130 T CB -0.203 68.640 68.868 -0.040 0.000 0.968 130 T HN 0.404 nan 8.240 nan 0.000 0.530 131 G N 2.380 111.128 108.800 -0.086 0.000 2.213 131 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 131 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 131 G C 1.109 175.930 174.900 -0.131 0.000 0.992 131 G CA 0.171 45.209 45.100 -0.102 0.000 0.632 131 G HN 0.667 nan 8.290 nan 0.000 0.511 132 V N 2.408 122.226 119.914 -0.160 0.000 2.469 132 V HA -0.060 4.060 4.120 0.000 0.000 0.251 132 V C 2.199 178.283 176.094 -0.017 0.000 1.064 132 V CA 2.954 65.158 62.300 -0.160 0.000 1.066 132 V CB -0.186 31.571 31.823 -0.111 0.000 0.667 132 V HN 0.702 nan 8.190 nan 0.000 0.461 133 D N -0.225 120.175 120.400 -0.000 0.000 2.352 133 D HA 0.041 4.681 4.640 0.000 0.000 0.236 133 D C 0.611 176.906 176.300 -0.008 0.000 1.148 133 D CA 0.683 54.691 54.000 0.012 0.000 0.844 133 D CB -0.024 40.788 40.800 0.019 0.000 0.933 133 D HN 0.595 nan 8.370 nan 0.000 0.507 134 S N -1.399 114.287 115.700 -0.025 0.000 2.709 134 S HA 0.295 4.765 4.470 0.000 0.000 0.302 134 S C 0.852 175.435 174.600 -0.028 0.000 1.127 134 S CA -0.786 57.399 58.200 -0.026 0.000 0.905 134 S CB 2.481 65.661 63.200 -0.033 0.000 1.151 134 S HN -0.002 nan 8.310 nan 0.000 0.510 135 E N 0.384 120.571 120.200 -0.022 0.000 2.204 135 E HA -0.148 4.202 4.350 0.000 0.000 0.194 135 E C 1.403 177.988 176.600 -0.026 0.000 0.989 135 E CA 1.362 57.751 56.400 -0.019 0.000 0.824 135 E CB -0.063 29.629 29.700 -0.014 0.000 0.756 135 E HN 0.717 nan 8.360 nan 0.000 0.477 136 E N 0.315 120.494 120.200 -0.034 0.000 2.208 136 E HA 0.022 4.372 4.350 0.000 0.000 0.193 136 E C 1.319 177.879 176.600 -0.068 0.000 0.988 136 E CA 0.790 57.165 56.400 -0.042 0.000 0.828 136 E CB -0.515 29.161 29.700 -0.040 0.000 0.763 136 E HN 0.287 nan 8.360 nan 0.000 0.478 137 G N 1.316 110.061 108.800 -0.091 0.000 2.750 137 G HA2 -0.048 3.912 3.960 0.000 0.000 0.228 137 G HA3 -0.048 3.912 3.960 0.000 0.000 0.228 137 G C -0.238 174.513 174.900 -0.248 0.000 1.367 137 G CA -0.006 44.992 45.100 -0.170 0.000 0.871 137 G HN 0.701 nan 8.290 nan 0.000 0.560 138 A N -1.122 121.405 122.820 -0.487 0.000 2.311 138 A HA 0.930 5.250 4.320 0.000 0.000 0.334 138 A C 0.273 177.655 177.584 -0.337 0.000 1.139 138 A CA 0.609 52.364 52.037 -0.471 0.000 0.830 138 A CB 1.559 20.155 19.000 -0.672 0.000 1.234 138 A HN 1.594 nan 8.150 nan 0.000 0.483 139 T N 0.562 115.049 114.554 -0.112 0.000 2.824 139 T HA 0.544 4.894 4.350 0.000 0.000 0.282 139 T C -0.838 173.943 174.700 0.135 0.000 0.993 139 T CA -0.183 61.943 62.100 0.044 0.000 0.967 139 T CB 0.723 69.609 68.868 0.029 0.000 0.960 139 T HN 0.716 nan 8.240 nan 0.000 0.441 140 c N 2.313 121.071 118.600 0.263 0.000 2.889 140 c HA 0.995 5.565 4.570 0.000 0.000 0.307 140 c C -0.253 173.986 174.090 0.248 0.000 1.251 140 c CA -0.527 55.977 56.329 0.291 0.000 1.593 140 c CB 1.325 44.082 42.510 0.412 0.000 2.104 140 c HN 1.075 nan 8.230 nan 0.000 0.476 141 A N 1.002 123.970 122.820 0.246 0.000 2.486 141 A HA 0.832 5.152 4.320 0.000 0.000 0.300 141 A C -1.549 176.060 177.584 0.042 0.000 1.048 141 A CA -0.427 51.668 52.037 0.098 0.000 0.696 141 A CB 1.580 20.622 19.000 0.070 0.000 1.278 141 A HN 1.289 nan 8.150 nan 0.000 0.405 142 V N 2.341 122.154 119.914 -0.169 0.000 2.623 142 V HA 0.539 4.659 4.120 0.000 0.000 0.304 142 V C -0.808 175.138 176.094 -0.247 0.000 1.054 142 V CA -0.673 61.449 62.300 -0.297 0.000 0.882 142 V CB 1.783 33.156 31.823 -0.749 0.000 1.002 142 V HN 0.905 nan 8.190 nan 0.000 0.424 143 K N 5.625 125.919 120.400 -0.177 0.000 2.205 143 K HA 0.577 4.897 4.320 0.000 0.000 0.279 143 K C -1.350 175.012 176.600 -0.396 0.000 1.027 143 K CA -0.051 56.197 56.287 -0.065 0.000 0.932 143 K CB 1.294 33.905 32.500 0.185 0.000 1.032 143 K HN 0.572 nan 8.250 nan 0.000 0.466 144 F N 0.273 120.120 119.950 -0.173 0.000 2.522 144 F HA 0.646 5.173 4.527 0.000 0.000 0.324 144 F C 0.770 176.388 175.800 -0.304 0.000 1.077 144 F CA -0.346 57.484 58.000 -0.284 0.000 0.944 144 F CB 2.473 41.454 39.000 -0.031 0.000 1.175 144 F HN 0.627 nan 8.300 nan 0.000 0.468 145 G N 0.270 108.890 108.800 -0.299 0.000 2.451 145 G HA2 0.360 4.320 3.960 0.000 0.000 0.292 145 G HA3 0.360 4.320 3.960 0.000 0.000 0.292 145 G C -1.609 173.375 174.900 0.141 0.000 1.427 145 G CA -0.892 44.222 45.100 0.025 0.000 0.792 145 G HN 0.629 nan 8.290 nan 0.000 0.498 146 S N -0.792 115.080 115.700 0.287 0.000 2.573 146 S HA 0.129 4.599 4.470 0.000 0.000 0.277 146 S C 0.969 175.848 174.600 0.466 0.000 1.346 146 S CA 0.031 58.441 58.200 0.350 0.000 1.034 146 S CB 0.331 63.751 63.200 0.366 0.000 0.879 146 S HN 0.569 nan 8.310 nan 0.000 0.528 147 W N 3.504 124.932 121.300 0.213 0.000 2.523 147 W HA 0.048 4.708 4.660 0.000 0.000 0.278 147 W C 1.252 177.826 176.519 0.092 0.000 1.236 147 W CA 1.249 58.703 57.345 0.182 0.000 1.306 147 W CB 0.184 29.710 29.460 0.110 0.000 1.101 147 W HN 0.706 nan 8.180 nan 0.000 0.577 148 V N -3.775 116.189 119.914 0.084 0.000 3.411 148 V HA 0.282 4.402 4.120 0.000 0.000 0.287 148 V C -0.725 175.246 176.094 -0.205 0.000 1.543 148 V CA -0.231 61.984 62.300 -0.142 0.000 1.028 148 V CB -0.763 30.918 31.823 -0.236 0.000 0.840 148 V HN -0.069 nan 8.190 nan 0.000 0.435 149 Y N 2.674 123.066 120.300 0.152 0.000 2.341 149 Y HA 0.731 5.281 4.550 0.000 0.000 0.337 149 Y C 1.151 177.116 175.900 0.107 0.000 1.014 149 Y CA -0.178 57.999 58.100 0.129 0.000 1.111 149 Y CB 1.672 40.215 38.460 0.139 0.000 1.194 149 Y HN 0.313 nan 8.280 nan 0.000 0.462 150 S N 0.869 116.682 115.700 0.187 0.000 2.626 150 S HA 0.195 4.665 4.470 0.000 0.000 0.257 150 S C 1.565 176.111 174.600 -0.090 0.000 1.288 150 S CA -0.193 57.933 58.200 -0.124 0.000 0.980 150 S CB 0.716 63.668 63.200 -0.413 0.000 0.975 150 S HN 0.942 nan 8.310 nan 0.000 0.577 151 G N -0.427 108.195 108.800 -0.297 0.000 2.498 151 G HA2 -0.046 3.914 3.960 0.000 0.000 0.219 151 G HA3 -0.046 3.914 3.960 0.000 0.000 0.219 151 G C 0.700 175.622 174.900 0.038 0.000 1.119 151 G CA 0.211 45.222 45.100 -0.147 0.000 0.766 151 G HN 0.610 nan 8.290 nan 0.000 0.552 152 F N 0.492 120.377 119.950 -0.109 0.000 2.710 152 F HA 0.252 4.779 4.527 0.000 0.000 0.298 152 F C 2.256 178.043 175.800 -0.021 0.000 1.137 152 F CA 0.014 57.982 58.000 -0.053 0.000 1.444 152 F CB 0.183 39.155 39.000 -0.047 0.000 1.111 152 F HN 0.278 nan 8.300 nan 0.000 0.580 153 E N -0.671 119.634 120.200 0.176 0.000 2.279 153 E HA 0.246 4.596 4.350 0.000 0.000 0.199 153 E C 0.229 176.821 176.600 -0.014 0.000 0.893 153 E CA 0.313 56.767 56.400 0.090 0.000 0.978 153 E CB 0.747 30.584 29.700 0.228 0.000 0.964 153 E HN 0.046 nan 8.360 nan 0.000 0.486 154 I N 2.267 122.866 120.570 0.048 0.000 2.390 154 I HA 0.160 4.330 4.170 0.000 0.000 0.283 154 I C -0.943 175.217 176.117 0.072 0.000 1.016 154 I CA -0.682 60.645 61.300 0.044 0.000 1.151 154 I CB 1.305 39.355 38.000 0.083 0.000 1.293 154 I HN -0.028 nan 8.210 nan 0.000 0.458 155 D N 7.895 128.335 120.400 0.066 0.000 2.352 155 D HA 0.218 4.858 4.640 0.000 0.000 0.245 155 D C -0.679 175.663 176.300 0.070 0.000 1.224 155 D CA 0.067 54.107 54.000 0.066 0.000 0.879 155 D CB 0.843 41.683 40.800 0.067 0.000 1.057 155 D HN 0.343 nan 8.370 nan 0.000 0.491 156 L N 4.521 125.786 121.223 0.069 0.000 2.275 156 L HA 0.392 4.732 4.340 0.000 0.000 0.288 156 L C 0.301 177.208 176.870 0.062 0.000 1.046 156 L CA -0.419 54.466 54.840 0.075 0.000 0.805 156 L CB 0.801 42.915 42.059 0.091 0.000 1.193 156 L HN 0.496 nan 8.230 nan 0.000 0.426 157 K N 1.899 122.331 120.400 0.054 0.000 2.430 157 K HA 0.752 5.072 4.320 0.000 0.000 0.268 157 K C -1.118 175.498 176.600 0.027 0.000 1.043 157 K CA -0.777 55.535 56.287 0.042 0.000 0.899 157 K CB 2.090 34.614 32.500 0.040 0.000 1.472 157 K HN 0.452 nan 8.250 nan 0.000 0.451 158 T N -2.437 112.130 114.554 0.021 0.000 2.906 158 T HA 0.336 4.686 4.350 0.000 0.000 0.295 158 T C -0.363 174.341 174.700 0.007 0.000 1.075 158 T CA -0.732 61.372 62.100 0.007 0.000 1.005 158 T CB 1.574 70.450 68.868 0.013 0.000 1.136 158 T HN 0.517 nan 8.240 nan 0.000 0.498 159 D N 0.254 120.653 120.400 -0.001 0.000 2.346 159 D HA 0.183 4.823 4.640 0.000 0.000 0.206 159 D C 0.748 177.050 176.300 0.004 0.000 1.001 159 D CA 0.724 54.724 54.000 0.001 0.000 0.871 159 D CB 0.628 41.425 40.800 -0.005 0.000 0.943 159 D HN 0.676 nan 8.370 nan 0.000 0.518 160 T N -0.336 114.221 114.554 0.006 0.000 2.821 160 T HA 0.125 4.475 4.350 0.000 0.000 0.306 160 T C -1.035 173.675 174.700 0.017 0.000 1.313 160 T CA -0.693 61.413 62.100 0.010 0.000 1.012 160 T CB 2.039 70.912 68.868 0.008 0.000 1.298 160 T HN -0.139 nan 8.240 nan 0.000 0.502 161 D N 1.459 121.870 120.400 0.018 0.000 2.369 161 D HA 0.054 4.694 4.640 0.000 0.000 0.211 161 D C -0.207 176.104 176.300 0.018 0.000 1.077 161 D CA -0.063 53.950 54.000 0.022 0.000 0.842 161 D CB 0.438 41.250 40.800 0.021 0.000 0.947 161 D HN 0.308 nan 8.370 nan 0.000 0.509 162 Q N 1.080 120.889 119.800 0.015 0.000 2.294 162 Q HA 0.258 4.599 4.340 0.000 0.000 0.257 162 Q C -0.067 175.944 176.000 0.018 0.000 0.955 162 Q CA -0.591 55.220 55.803 0.012 0.000 0.936 162 Q CB 2.197 30.940 28.738 0.008 0.000 1.188 162 Q HN 0.011 nan 8.270 nan 0.000 0.420 163 V N 2.520 122.444 119.914 0.017 0.000 2.740 163 V HA -0.077 4.043 4.120 0.000 0.000 0.303 163 V C 0.572 176.681 176.094 0.025 0.000 1.054 163 V CA -0.130 62.187 62.300 0.029 0.000 1.106 163 V CB 0.791 32.619 31.823 0.007 0.000 0.957 163 V HN 0.643 nan 8.190 nan 0.000 0.486 164 D N 3.999 124.421 120.400 0.037 0.000 2.342 164 D HA 0.130 4.770 4.640 0.000 0.000 0.260 164 D C 0.506 176.830 176.300 0.041 0.000 1.278 164 D CA 0.264 54.283 54.000 0.032 0.000 0.910 164 D CB 0.606 41.424 40.800 0.031 0.000 1.079 164 D HN 0.457 nan 8.370 nan 0.000 0.496 165 L N 2.753 123.998 121.223 0.036 0.000 2.667 165 L HA 0.031 4.371 4.340 0.000 0.000 0.232 165 L C 2.147 179.068 176.870 0.084 0.000 1.138 165 L CA -0.068 54.808 54.840 0.059 0.000 0.921 165 L CB 0.004 42.062 42.059 -0.002 0.000 1.180 165 L HN 0.318 nan 8.230 nan 0.000 0.487 166 S N -1.691 114.042 115.700 0.056 0.000 2.447 166 S HA -0.090 4.380 4.470 0.000 0.000 0.233 166 S C 1.624 176.260 174.600 0.060 0.000 1.006 166 S CA 1.025 59.255 58.200 0.051 0.000 0.957 166 S CB -0.120 63.101 63.200 0.034 0.000 0.773 166 S HN 0.303 nan 8.310 nan 0.000 0.507 167 S N 0.084 115.815 115.700 0.052 0.000 2.572 167 S HA 0.313 4.783 4.470 0.000 0.000 0.228 167 S C -0.180 174.455 174.600 0.059 0.000 0.963 167 S CA -0.710 57.506 58.200 0.027 0.000 0.939 167 S CB -0.313 62.851 63.200 -0.060 0.000 0.804 167 S HN 0.626 nan 8.310 nan 0.000 0.480 168 Y N 2.763 123.069 120.300 0.010 0.000 2.620 168 Y HA 0.092 4.642 4.550 0.000 0.000 0.330 168 Y C 0.170 176.128 175.900 0.098 0.000 1.186 168 Y CA -0.830 57.297 58.100 0.045 0.000 1.467 168 Y CB 0.087 38.569 38.460 0.036 0.000 1.262 168 Y HN 0.285 nan 8.280 nan 0.000 0.550 169 Y N 6.417 126.393 120.300 -0.540 0.000 2.745 169 Y HA 0.162 4.712 4.550 0.000 0.000 0.335 169 Y C 0.980 176.810 175.900 -0.117 0.000 1.212 169 Y CA -0.361 57.557 58.100 -0.303 0.000 1.535 169 Y CB 0.429 38.684 38.460 -0.342 0.000 1.220 169 Y HN 0.786 nan 8.280 nan 0.000 0.531 170 A N 3.643 126.318 122.820 -0.242 0.000 2.070 170 A HA -0.087 4.233 4.320 0.000 0.000 0.220 170 A C 1.644 178.980 177.584 -0.415 0.000 1.159 170 A CA 1.659 53.570 52.037 -0.210 0.000 0.656 170 A CB -0.304 18.635 19.000 -0.101 0.000 0.800 170 A HN 0.632 nan 8.150 nan 0.000 0.453 171 S N -0.371 114.720 115.700 -1.015 0.000 2.651 171 S HA 0.240 4.710 4.470 0.000 0.000 0.246 171 S C 0.443 174.632 174.600 -0.686 0.000 1.039 171 S CA -0.107 57.642 58.200 -0.752 0.000 1.013 171 S CB 0.014 62.894 63.200 -0.534 0.000 0.861 171 S HN 0.478 nan 8.310 nan 0.000 0.485 172 S N 1.868 117.236 115.700 -0.555 0.000 2.566 172 S HA 0.071 4.541 4.470 0.000 0.000 0.280 172 S C 1.403 175.988 174.600 -0.024 0.000 1.343 172 S CA -0.136 58.050 58.200 -0.024 0.000 1.036 172 S CB 0.399 63.683 63.200 0.140 0.000 0.866 172 S HN 0.226 nan 8.310 nan 0.000 0.526 173 K N 1.972 122.351 120.400 -0.035 0.000 2.283 173 K HA -0.026 4.294 4.320 0.000 0.000 0.202 173 K C -0.358 175.948 176.600 -0.491 0.000 1.048 173 K CA 1.129 57.236 56.287 -0.299 0.000 0.948 173 K CB -0.255 31.980 32.500 -0.440 0.000 0.742 173 K HN 0.629 nan 8.250 nan 0.000 0.458 174 Y N 1.272 121.680 120.300 0.180 0.000 2.376 174 Y HA 0.183 4.733 4.550 0.000 0.000 0.340 174 Y C 0.250 176.297 175.900 0.246 0.000 0.965 174 Y CA -1.499 56.742 58.100 0.235 0.000 1.078 174 Y CB 1.327 39.973 38.460 0.310 0.000 1.193 174 Y HN -0.006 nan 8.280 nan 0.000 0.452 175 E N 2.644 123.019 120.200 0.293 0.000 2.242 175 E HA 0.526 4.876 4.350 0.000 0.000 0.275 175 E C -1.074 175.577 176.600 0.084 0.000 1.002 175 E CA -0.795 55.696 56.400 0.151 0.000 0.841 175 E CB 1.540 31.290 29.700 0.083 0.000 1.109 175 E HN 0.362 nan 8.360 nan 0.000 0.394 176 I N 4.007 124.502 120.570 -0.125 0.000 2.304 176 I HA 0.060 4.230 4.170 0.000 0.000 0.291 176 I C 0.985 177.064 176.117 -0.063 0.000 1.018 176 I CA -0.358 60.852 61.300 -0.150 0.000 1.260 176 I CB 0.786 38.526 38.000 -0.434 0.000 1.390 176 I HN 0.790 nan 8.210 nan 0.000 0.475 177 L N 4.409 125.635 121.223 0.004 0.000 2.102 177 L HA 0.030 4.370 4.340 0.000 0.000 0.202 177 L C 0.834 177.699 176.870 -0.008 0.000 1.076 177 L CA 0.759 55.600 54.840 0.001 0.000 0.761 177 L CB -0.243 41.824 42.059 0.013 0.000 0.921 177 L HN 0.765 nan 8.230 nan 0.000 0.444 178 S N -1.392 114.309 115.700 0.002 0.000 2.588 178 S HA 0.794 5.264 4.470 0.000 0.000 0.269 178 S C -1.055 173.541 174.600 -0.007 0.000 1.157 178 S CA -0.435 57.760 58.200 -0.008 0.000 0.824 178 S CB 2.518 65.719 63.200 0.001 0.000 1.126 178 S HN 0.125 nan 8.310 nan 0.000 0.464 179 A N 1.400 124.208 122.820 -0.020 0.000 2.466 179 A HA 0.797 5.117 4.320 0.000 0.000 0.284 179 A C -0.293 177.279 177.584 -0.021 0.000 1.049 179 A CA -0.394 51.625 52.037 -0.029 0.000 0.760 179 A CB 0.982 19.950 19.000 -0.054 0.000 1.274 179 A HN 1.606 nan 8.150 nan 0.000 0.412 180 T N -0.107 114.436 114.554 -0.019 0.000 2.912 180 T HA 0.730 5.080 4.350 0.000 0.000 0.288 180 T C -0.613 174.082 174.700 -0.010 0.000 1.030 180 T CA -0.671 61.426 62.100 -0.006 0.000 1.020 180 T CB 1.596 70.468 68.868 0.005 0.000 1.056 180 T HN 0.886 nan 8.240 nan 0.000 0.480 181 Q N 0.623 120.435 119.800 0.020 0.000 2.616 181 Q HA 0.509 4.849 4.340 0.000 0.000 0.250 181 Q C -1.419 174.615 176.000 0.056 0.000 0.991 181 Q CA -0.801 55.033 55.803 0.051 0.000 0.707 181 Q CB 1.054 29.864 28.738 0.120 0.000 1.247 181 Q HN 0.580 nan 8.270 nan 0.000 0.491 182 T N 1.996 116.582 114.554 0.054 0.000 2.792 182 T HA 0.365 4.715 4.350 0.000 0.000 0.280 182 T C -0.598 174.139 174.700 0.061 0.000 0.990 182 T CA -0.694 61.436 62.100 0.049 0.000 0.960 182 T CB 1.464 70.355 68.868 0.039 0.000 0.939 182 T HN 0.516 nan 8.240 nan 0.000 0.439 183 R N 2.983 123.516 120.500 0.055 0.000 2.370 183 R HA 0.201 4.541 4.340 0.000 0.000 0.309 183 R C -0.543 175.788 176.300 0.052 0.000 1.059 183 R CA -0.027 56.108 56.100 0.059 0.000 0.981 183 R CB 0.296 30.625 30.300 0.049 0.000 0.972 183 R HN 0.618 nan 8.270 nan 0.000 0.437 184 Q N 3.104 122.940 119.800 0.059 0.000 2.330 184 Q HA 0.399 4.739 4.340 0.000 0.000 0.269 184 Q C -1.199 174.821 176.000 0.033 0.000 1.022 184 Q CA -0.997 54.835 55.803 0.047 0.000 0.796 184 Q CB 2.874 31.644 28.738 0.054 0.000 1.271 184 Q HN 0.315 nan 8.270 nan 0.000 0.450 185 V N 2.912 122.834 119.914 0.014 0.000 2.459 185 V HA 0.392 4.512 4.120 0.000 0.000 0.295 185 V C -0.252 175.816 176.094 -0.042 0.000 1.029 185 V CA -0.591 61.691 62.300 -0.031 0.000 0.874 185 V CB 1.412 33.224 31.823 -0.020 0.000 0.985 185 V HN 0.810 nan 8.190 nan 0.000 0.438 186 Q N 2.901 122.620 119.800 -0.134 0.000 2.451 186 Q HA 0.723 5.063 4.340 0.000 0.000 0.281 186 Q C -1.654 174.114 176.000 -0.386 0.000 1.099 186 Q CA -1.017 54.689 55.803 -0.162 0.000 0.806 186 Q CB 2.534 31.169 28.738 -0.171 0.000 1.419 186 Q HN 0.767 nan 8.270 nan 0.000 0.427 187 H N -0.118 118.792 119.070 -0.268 0.000 2.572 187 H HA 0.418 4.974 4.556 0.000 0.000 0.359 187 H C -1.396 173.719 175.328 -0.355 0.000 1.134 187 H CA -0.413 55.473 56.048 -0.270 0.000 1.187 187 H CB 1.305 30.994 29.762 -0.122 0.000 1.597 187 H HN 0.521 nan 8.280 nan 0.000 0.524 188 Y N 0.101 120.491 120.300 0.151 0.000 2.352 188 Y HA 0.112 4.662 4.550 0.000 0.000 0.326 188 Y C 1.629 177.577 175.900 0.079 0.000 1.166 188 Y CA -0.426 57.710 58.100 0.060 0.000 1.182 188 Y CB 1.459 39.906 38.460 -0.023 0.000 1.216 188 Y HN 0.750 nan 8.280 nan 0.000 0.474 189 S N -0.787 115.033 115.700 0.201 0.000 2.447 189 S HA -0.203 4.267 4.470 0.000 0.000 0.233 189 S C 1.698 176.361 174.600 0.105 0.000 1.006 189 S CA 1.010 59.281 58.200 0.118 0.000 0.957 189 S CB -1.144 62.103 63.200 0.079 0.000 0.773 189 S HN 0.912 nan 8.310 nan 0.000 0.507 190 C N 0.198 119.569 119.300 0.119 0.000 2.432 190 C HA 0.359 4.819 4.460 0.000 0.000 0.280 190 C C 1.074 176.129 174.990 0.108 0.000 1.353 190 C CA -1.181 57.891 59.018 0.091 0.000 1.766 190 C CB -2.011 25.772 27.740 0.071 0.000 1.924 190 C HN 0.614 nan 8.230 nan 0.000 0.509 191 C N 0.875 120.266 119.300 0.152 0.000 2.481 191 C HA 0.473 4.933 4.460 0.000 0.000 0.324 191 C C -1.374 173.710 174.990 0.155 0.000 1.170 191 C CA -0.549 58.569 59.018 0.166 0.000 1.361 191 C CB 1.420 29.307 27.740 0.245 0.000 1.977 191 C HN 0.254 nan 8.230 nan 0.000 0.459 192 P HA -0.071 nan 4.420 nan 0.000 0.221 192 P C 0.431 177.707 177.300 -0.040 0.000 1.150 192 P CA 1.102 64.275 63.100 0.121 0.000 0.800 192 P CB 0.022 31.840 31.700 0.197 0.000 0.787 193 E N 1.840 121.862 120.200 -0.296 0.000 2.384 193 E HA 0.102 4.452 4.350 0.000 0.000 0.266 193 E C -2.441 173.625 176.600 -0.890 0.000 1.012 193 E CA -2.138 53.645 56.400 -1.028 0.000 0.901 193 E CB -0.273 28.922 29.700 -0.842 0.000 0.967 193 E HN 0.165 nan 8.360 nan 0.000 0.435 194 P HA 0.180 nan 4.420 nan 0.000 0.277 194 P C -1.249 175.491 177.300 -0.934 0.000 1.240 194 P CA -0.353 62.132 63.100 -1.026 0.000 0.798 194 P CB 0.243 31.553 31.700 -0.650 0.000 0.979 195 Y N 1.050 121.068 120.300 -0.469 0.000 2.338 195 Y HA 0.459 5.009 4.550 0.000 0.000 0.328 195 Y C 0.314 176.121 175.900 -0.155 0.000 0.965 195 Y CA -0.528 57.423 58.100 -0.249 0.000 1.208 195 Y CB 1.217 39.527 38.460 -0.250 0.000 1.132 195 Y HN 0.096 nan 8.280 nan 0.000 0.469 196 I N 4.502 125.097 120.570 0.043 0.000 2.362 196 I HA 0.370 4.540 4.170 0.000 0.000 0.289 196 I C -0.938 175.265 176.117 0.143 0.000 0.994 196 I CA -0.633 60.700 61.300 0.055 0.000 1.158 196 I CB 1.217 39.232 38.000 0.025 0.000 1.315 196 I HN 0.478 nan 8.210 nan 0.000 0.451 197 D N 5.530 126.018 120.400 0.147 0.000 2.340 197 D HA 0.470 5.110 4.640 0.000 0.000 0.240 197 D C -0.595 175.795 176.300 0.150 0.000 1.001 197 D CA -0.419 53.697 54.000 0.194 0.000 0.888 197 D CB 2.990 43.932 40.800 0.238 0.000 1.310 197 D HN 0.044 nan 8.370 nan 0.000 0.474 198 V N 2.070 122.089 119.914 0.175 0.000 2.347 198 V HA 0.224 4.345 4.120 0.000 0.000 0.280 198 V C -0.033 176.179 176.094 0.197 0.000 1.021 198 V CA -0.745 61.656 62.300 0.170 0.000 0.847 198 V CB 1.159 33.089 31.823 0.178 0.000 0.990 198 V HN 0.375 nan 8.190 nan 0.000 0.444 199 N N 4.055 122.831 118.700 0.127 0.000 2.439 199 N HA 0.339 5.079 4.740 0.000 0.000 0.249 199 N C -0.823 174.709 175.510 0.038 0.000 1.003 199 N CA -0.420 52.682 53.050 0.088 0.000 0.942 199 N CB 1.228 39.753 38.487 0.063 0.000 1.115 199 N HN 0.588 nan 8.380 nan 0.000 0.505 200 L N 5.288 126.502 121.223 -0.015 0.000 2.283 200 L HA 0.447 4.787 4.340 0.000 0.000 0.287 200 L C -1.170 175.624 176.870 -0.126 0.000 1.073 200 L CA -0.312 54.428 54.840 -0.168 0.000 0.822 200 L CB 0.584 42.375 42.059 -0.447 0.000 1.186 200 L HN 0.251 nan 8.230 nan 0.000 0.436 201 V N 6.104 125.976 119.914 -0.069 0.000 2.417 201 V HA 0.533 4.653 4.120 0.000 0.000 0.291 201 V C -0.417 175.676 176.094 -0.002 0.000 1.024 201 V CA -0.650 61.642 62.300 -0.013 0.000 0.861 201 V CB 1.777 33.609 31.823 0.015 0.000 0.985 201 V HN 0.485 nan 8.190 nan 0.000 0.436 202 V N 4.836 124.783 119.914 0.054 0.000 2.443 202 V HA 0.470 4.590 4.120 0.000 0.000 0.293 202 V C -0.143 176.098 176.094 0.245 0.000 1.021 202 V CA -0.888 61.470 62.300 0.096 0.000 0.848 202 V CB 1.724 33.571 31.823 0.040 0.000 0.998 202 V HN 0.842 nan 8.190 nan 0.000 0.424 203 K N 5.580 126.093 120.400 0.188 0.000 2.213 203 K HA 0.757 5.077 4.320 0.000 0.000 0.270 203 K C -1.290 175.455 176.600 0.241 0.000 1.002 203 K CA -0.432 55.960 56.287 0.175 0.000 0.868 203 K CB 1.230 33.765 32.500 0.059 0.000 1.093 203 K HN 0.659 nan 8.250 nan 0.000 0.454 204 F N 1.439 121.386 119.950 -0.005 0.000 2.678 204 F HA 0.583 5.110 4.527 0.000 0.000 0.308 204 F C -1.383 174.451 175.800 0.057 0.000 1.118 204 F CA -1.177 56.832 58.000 0.015 0.000 0.959 204 F CB 1.129 40.135 39.000 0.010 0.000 1.305 204 F HN 0.533 nan 8.300 nan 0.000 0.443 205 R N 0.600 121.200 120.500 0.166 0.000 2.764 205 R HA 0.513 4.853 4.340 0.000 0.000 0.270 205 R C -1.660 174.816 176.300 0.293 0.000 1.014 205 R CA -1.038 55.129 56.100 0.111 0.000 0.904 205 R CB 1.834 32.147 30.300 0.020 0.000 1.236 205 R HN 0.783 nan 8.270 nan 0.000 0.466 206 E N 1.529 121.862 120.200 0.221 0.000 2.415 206 E HA 0.012 4.362 4.350 0.000 0.000 0.263 206 E C -0.450 176.162 176.600 0.021 0.000 0.995 206 E CA -0.136 56.312 56.400 0.079 0.000 0.915 206 E CB 0.777 30.487 29.700 0.018 0.000 0.951 206 E HN 0.245 nan 8.360 nan 0.000 0.449 207 R N 2.590 123.072 120.500 -0.030 0.000 2.537 207 R HA 0.100 4.440 4.340 0.000 0.000 0.280 207 R C -0.398 175.882 176.300 -0.034 0.000 1.058 207 R CA 0.561 56.649 56.100 -0.020 0.000 1.057 207 R CB 0.433 30.711 30.300 -0.035 0.000 0.973 207 R HN 0.428 nan 8.270 nan 0.000 0.438 208 R N 0.000 120.488 120.500 -0.019 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 208 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535