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 2g2u_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.716 174.600 0.193 0.000 1.055 26 S CA 0.000 58.256 58.200 0.094 0.000 1.107 26 S CB 0.000 63.228 63.200 0.047 0.000 0.593 27 P HA 0.313 nan 4.420 nan 0.000 0.269 27 P C -0.573 176.688 177.300 -0.065 0.000 1.215 27 P CA 0.111 63.225 63.100 0.024 0.000 0.780 27 P CB 0.248 31.930 31.700 -0.029 0.000 0.898 28 Q N 2.514 122.135 119.800 -0.300 0.000 2.474 28 Q HA 0.011 4.352 4.340 0.002 0.000 0.256 28 Q C -1.449 174.378 176.000 -0.290 0.000 1.048 28 Q CA -1.085 54.352 55.803 -0.610 0.000 0.922 28 Q CB -0.423 28.049 28.738 -0.442 0.000 1.288 28 Q HN 0.353 nan 8.270 nan 0.000 0.484 29 P HA -0.239 nan 4.420 nan 0.000 0.215 29 P C 0.903 178.096 177.300 -0.180 0.000 1.163 29 P CA 1.537 64.562 63.100 -0.125 0.000 0.894 29 P CB 0.123 31.785 31.700 -0.062 0.000 0.791 30 L N -0.887 120.226 121.223 -0.182 0.000 2.141 30 L HA -0.149 4.193 4.340 0.002 0.000 0.209 30 L C 2.366 179.052 176.870 -0.307 0.000 1.094 30 L CA 1.414 56.097 54.840 -0.262 0.000 0.763 30 L CB -0.889 41.099 42.059 -0.120 0.000 0.908 30 L HN 0.060 nan 8.230 nan 0.000 0.437 31 E N -0.140 119.937 120.200 -0.206 0.000 2.077 31 E HA -0.289 4.062 4.350 0.002 0.000 0.193 31 E C 2.134 178.627 176.600 -0.177 0.000 0.989 31 E CA 1.162 57.461 56.400 -0.168 0.000 0.800 31 E CB -0.043 29.584 29.700 -0.121 0.000 0.746 31 E HN 0.299 nan 8.360 nan 0.000 0.452 32 Q N 1.124 120.823 119.800 -0.168 0.000 2.124 32 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 32 Q C 1.890 177.772 176.000 -0.196 0.000 0.977 32 Q CA 1.349 57.067 55.803 -0.141 0.000 0.850 32 Q CB -0.200 28.479 28.738 -0.099 0.000 0.901 32 Q HN 0.322 nan 8.270 nan 0.000 0.429 33 I N 0.026 120.408 120.570 -0.312 0.000 2.179 33 I HA -0.311 3.861 4.170 0.002 0.000 0.242 33 I C 2.133 177.992 176.117 -0.431 0.000 1.088 33 I CA 1.428 62.461 61.300 -0.445 0.000 1.357 33 I CB -0.243 37.290 38.000 -0.778 0.000 1.051 33 I HN 0.189 nan 8.210 nan 0.000 0.409 34 K N 0.613 120.738 120.400 -0.459 0.000 2.057 34 K HA -0.145 4.176 4.320 0.002 0.000 0.207 34 K C 2.101 178.630 176.600 -0.120 0.000 1.049 34 K CA 1.241 57.371 56.287 -0.261 0.000 0.931 34 K CB -0.213 32.169 32.500 -0.197 0.000 0.714 34 K HN 0.265 nan 8.250 nan 0.000 0.440 35 L N 0.704 121.856 121.223 -0.118 0.000 2.046 35 L HA -0.221 4.121 4.340 0.002 0.000 0.208 35 L C 2.419 179.258 176.870 -0.051 0.000 1.077 35 L CA 1.193 55.993 54.840 -0.066 0.000 0.747 35 L CB -0.365 41.657 42.059 -0.062 0.000 0.896 35 L HN 0.111 nan 8.230 nan 0.000 0.432 36 S N -0.632 115.025 115.700 -0.071 0.000 2.368 36 S HA -0.190 4.282 4.470 0.002 0.000 0.225 36 S C 1.829 176.425 174.600 -0.006 0.000 1.030 36 S CA 1.229 59.404 58.200 -0.041 0.000 0.999 36 S CB -0.207 62.959 63.200 -0.056 0.000 0.844 36 S HN 0.438 nan 8.310 nan 0.000 0.459 37 E N 0.756 120.955 120.200 -0.002 0.000 2.110 37 E HA -0.110 4.241 4.350 0.002 0.000 0.193 37 E C 2.255 178.886 176.600 0.053 0.000 0.988 37 E CA 1.081 57.518 56.400 0.062 0.000 0.804 37 E CB -0.202 29.575 29.700 0.128 0.000 0.745 37 E HN 0.395 nan 8.360 nan 0.000 0.458 38 S N 0.565 116.284 115.700 0.030 0.000 2.368 38 S HA -0.202 4.270 4.470 0.002 0.000 0.225 38 S C 1.962 176.575 174.600 0.022 0.000 1.030 38 S CA 1.320 59.537 58.200 0.028 0.000 0.999 38 S CB 0.010 63.219 63.200 0.016 0.000 0.844 38 S HN 0.205 nan 8.310 nan 0.000 0.459 39 Q N -0.077 119.731 119.800 0.013 0.000 2.123 39 Q HA 0.141 4.482 4.340 0.002 0.000 0.199 39 Q C 2.021 178.032 176.000 0.019 0.000 0.966 39 Q CA 1.128 56.937 55.803 0.011 0.000 0.845 39 Q CB -0.095 28.644 28.738 0.002 0.000 0.907 39 Q HN 0.493 nan 8.270 nan 0.000 0.439 40 L N -0.411 120.827 121.223 0.026 0.000 2.446 40 L HA 0.077 4.419 4.340 0.002 0.000 0.219 40 L C 0.436 177.331 176.870 0.042 0.000 1.116 40 L CA -0.089 54.772 54.840 0.035 0.000 0.844 40 L CB 0.229 42.315 42.059 0.045 0.000 0.970 40 L HN 0.012 nan 8.230 nan 0.000 0.457 41 S N 0.203 115.929 115.700 0.044 0.000 3.581 41 S HA -0.157 4.314 4.470 0.002 0.000 0.354 41 S C 0.477 175.114 174.600 0.061 0.000 1.059 41 S CA 0.487 58.716 58.200 0.049 0.000 1.060 41 S CB -1.667 61.556 63.200 0.037 0.000 0.908 41 S HN 0.694 nan 8.310 nan 0.000 0.475 42 G N -0.118 108.730 108.800 0.080 0.000 3.042 42 G HA2 0.737 4.698 3.960 0.002 0.000 0.278 42 G HA3 0.737 4.698 3.960 0.002 0.000 0.278 42 G C -0.967 174.023 174.900 0.150 0.000 1.371 42 G CA -1.058 44.104 45.100 0.103 0.000 1.009 42 G HN 0.211 nan 8.290 nan 0.000 0.523 43 R N -0.129 120.490 120.500 0.198 0.000 2.480 43 R HA 0.521 4.863 4.340 0.002 0.000 0.306 43 R C -1.234 175.340 176.300 0.457 0.000 0.958 43 R CA -0.542 55.736 56.100 0.296 0.000 0.861 43 R CB 1.930 32.352 30.300 0.203 0.000 1.171 43 R HN 0.262 nan 8.270 nan 0.000 0.445 44 V N 1.370 121.568 119.914 0.473 0.000 2.532 44 V HA 0.650 4.772 4.120 0.002 0.000 0.295 44 V C 0.574 176.945 176.094 0.463 0.000 1.041 44 V CA -0.671 61.850 62.300 0.368 0.000 0.926 44 V CB 1.999 33.939 31.823 0.195 0.000 0.992 44 V HN 0.912 nan 8.190 nan 0.000 0.457 45 G N 4.310 113.054 108.800 -0.093 0.000 2.530 45 G HA2 0.687 4.648 3.960 0.002 0.000 0.316 45 G HA3 0.687 4.648 3.960 0.002 0.000 0.316 45 G C -1.056 173.801 174.900 -0.071 0.000 1.298 45 G CA -0.440 44.560 45.100 -0.167 0.000 0.948 45 G HN 0.474 nan 8.290 nan 0.000 0.486 46 M N 2.924 122.593 119.600 0.115 0.000 2.421 46 M HA 0.561 5.042 4.480 0.002 0.000 0.287 46 M C -2.148 174.206 176.300 0.089 0.000 1.183 46 M CA -0.769 54.569 55.300 0.063 0.000 0.916 46 M CB 2.140 34.781 32.600 0.068 0.000 1.701 46 M HN 0.321 nan 8.290 nan 0.000 0.470 47 I N 2.668 123.266 120.570 0.046 0.000 2.582 47 I HA 0.427 4.599 4.170 0.002 0.000 0.292 47 I C -0.695 175.441 176.117 0.032 0.000 1.066 47 I CA -0.344 60.986 61.300 0.050 0.000 1.053 47 I CB 2.258 40.289 38.000 0.051 0.000 1.241 47 I HN 0.745 nan 8.210 nan 0.000 0.421 48 E N 7.237 127.452 120.200 0.024 0.000 2.165 48 E HA 0.520 4.871 4.350 0.002 0.000 0.266 48 E C -1.577 175.014 176.600 -0.015 0.000 0.889 48 E CA -0.583 55.821 56.400 0.006 0.000 0.756 48 E CB 2.145 31.836 29.700 -0.015 0.000 1.131 48 E HN 0.609 nan 8.360 nan 0.000 0.411 49 M N 4.267 123.861 119.600 -0.010 0.000 2.395 49 M HA 0.285 4.767 4.480 0.002 0.000 0.307 49 M C -1.348 174.935 176.300 -0.028 0.000 1.091 49 M CA -0.777 54.515 55.300 -0.014 0.000 0.919 49 M CB 1.887 34.493 32.600 0.010 0.000 1.662 49 M HN 0.450 nan 8.290 nan 0.000 0.440 50 D N 2.994 123.368 120.400 -0.044 0.000 2.417 50 D HA 0.079 4.720 4.640 0.002 0.000 0.250 50 D C 0.708 176.999 176.300 -0.016 0.000 1.166 50 D CA -0.093 53.879 54.000 -0.046 0.000 0.881 50 D CB 1.056 41.822 40.800 -0.056 0.000 1.164 50 D HN 0.639 nan 8.370 nan 0.000 0.467 51 L N 4.995 126.217 121.223 -0.002 0.000 2.056 51 L HA 0.022 4.364 4.340 0.002 0.000 0.207 51 L C 1.969 178.835 176.870 -0.006 0.000 1.078 51 L CA 2.167 57.011 54.840 0.007 0.000 0.749 51 L CB -0.762 41.307 42.059 0.018 0.000 0.901 51 L HN 0.597 nan 8.230 nan 0.000 0.433 52 A N -1.052 121.758 122.820 -0.015 0.000 1.873 52 A HA -0.179 4.143 4.320 0.002 0.000 0.215 52 A C 2.431 180.005 177.584 -0.017 0.000 1.186 52 A CA 2.086 54.112 52.037 -0.019 0.000 0.616 52 A CB -0.965 18.021 19.000 -0.024 0.000 0.823 52 A HN 0.614 nan 8.150 nan 0.000 0.442 53 S N -2.652 113.037 115.700 -0.019 0.000 2.486 53 S HA 0.381 4.853 4.470 0.002 0.000 0.220 53 S C 1.546 176.138 174.600 -0.014 0.000 1.011 53 S CA 1.202 59.392 58.200 -0.018 0.000 0.921 53 S CB -0.033 63.154 63.200 -0.022 0.000 0.785 53 S HN 1.965 nan 8.310 nan 0.000 0.517 54 G N 1.699 110.492 108.800 -0.011 0.000 2.184 54 G HA2 -0.283 3.679 3.960 0.002 0.000 0.264 54 G HA3 -0.283 3.679 3.960 0.002 0.000 0.264 54 G C 0.127 175.021 174.900 -0.009 0.000 0.975 54 G CA 0.092 45.188 45.100 -0.006 0.000 0.642 54 G HN 0.601 nan 8.290 nan 0.000 0.536 55 R N 0.832 121.323 120.500 -0.017 0.000 2.537 55 R HA 0.346 4.688 4.340 0.002 0.000 0.280 55 R C 0.120 176.408 176.300 -0.020 0.000 1.058 55 R CA 0.487 56.576 56.100 -0.019 0.000 1.057 55 R CB 0.311 30.595 30.300 -0.026 0.000 0.973 55 R HN 0.172 nan 8.270 nan 0.000 0.438 56 T N 4.571 119.118 114.554 -0.012 0.000 2.761 56 T HA 0.142 4.494 4.350 0.002 0.000 0.296 56 T C 1.499 176.188 174.700 -0.017 0.000 0.934 56 T CA -0.193 61.902 62.100 -0.008 0.000 1.091 56 T CB 0.564 69.435 68.868 0.006 0.000 0.896 56 T HN 0.427 nan 8.240 nan 0.000 0.515 57 L N 2.301 123.506 121.223 -0.030 0.000 2.316 57 L HA 0.215 4.556 4.340 0.002 0.000 0.207 57 L C 0.859 177.714 176.870 -0.025 0.000 1.070 57 L CA 0.446 55.258 54.840 -0.047 0.000 0.820 57 L CB 0.160 42.160 42.059 -0.097 0.000 0.992 57 L HN 0.549 nan 8.230 nan 0.000 0.466 58 T N -0.224 114.326 114.554 -0.007 0.000 2.916 58 T HA 0.765 5.117 4.350 0.002 0.000 0.305 58 T C -1.016 173.718 174.700 0.057 0.000 1.119 58 T CA -0.556 61.558 62.100 0.024 0.000 1.008 58 T CB 2.661 71.537 68.868 0.014 0.000 1.129 58 T HN 0.120 nan 8.240 nan 0.000 0.480 59 A N 1.911 124.792 122.820 0.102 0.000 2.549 59 A HA 0.837 5.159 4.320 0.002 0.000 0.297 59 A C -2.230 175.512 177.584 0.262 0.000 1.061 59 A CA -0.815 51.305 52.037 0.137 0.000 0.690 59 A CB 1.847 20.898 19.000 0.084 0.000 1.287 59 A HN 0.828 nan 8.150 nan 0.000 0.402 60 W N 2.865 124.180 121.300 0.025 0.000 3.405 60 W HA 0.397 5.058 4.660 0.002 0.000 0.329 60 W C -0.313 176.255 176.519 0.081 0.000 1.142 60 W CA -0.458 56.912 57.345 0.042 0.000 1.235 60 W CB 1.071 30.549 29.460 0.030 0.000 1.341 60 W HN 1.012 nan 8.180 nan 0.000 0.481 61 R N 2.330 122.578 120.500 -0.421 0.000 3.502 61 R HA -0.243 4.098 4.340 0.002 0.000 0.266 61 R C 1.055 177.401 176.300 0.077 0.000 1.077 61 R CA 0.934 56.924 56.100 -0.184 0.000 0.718 61 R CB -1.724 28.545 30.300 -0.052 0.000 1.120 61 R HN 0.460 nan 8.270 nan 0.000 0.457 62 A N 0.109 122.953 122.820 0.041 0.000 2.067 62 A HA -0.117 4.204 4.320 0.002 0.000 0.219 62 A C 1.288 178.927 177.584 0.092 0.000 1.158 62 A CA 1.287 53.378 52.037 0.089 0.000 0.661 62 A CB 0.120 19.157 19.000 0.062 0.000 0.801 62 A HN 0.294 nan 8.150 nan 0.000 0.452 63 D N 0.043 120.474 120.400 0.052 0.000 2.368 63 D HA 0.121 4.762 4.640 0.002 0.000 0.218 63 D C -0.045 176.273 176.300 0.031 0.000 1.112 63 D CA 0.064 54.086 54.000 0.036 0.000 0.834 63 D CB 0.242 41.041 40.800 -0.001 0.000 0.953 63 D HN 0.570 nan 8.370 nan 0.000 0.505 64 E N 0.808 121.052 120.200 0.073 0.000 2.277 64 E HA 0.330 4.681 4.350 0.002 0.000 0.274 64 E C 0.218 176.816 176.600 -0.003 0.000 1.022 64 E CA -0.530 55.859 56.400 -0.019 0.000 0.853 64 E CB 1.789 31.431 29.700 -0.095 0.000 1.086 64 E HN -0.113 nan 8.360 nan 0.000 0.397 65 R N 1.614 122.012 120.500 -0.170 0.000 2.441 65 R HA 0.376 4.718 4.340 0.002 0.000 0.284 65 R C -0.764 175.289 176.300 -0.412 0.000 1.070 65 R CA -0.004 56.005 56.100 -0.151 0.000 1.047 65 R CB 0.508 30.728 30.300 -0.133 0.000 1.016 65 R HN 0.321 nan 8.270 nan 0.000 0.477 66 F N 2.137 121.972 119.950 -0.192 0.000 2.565 66 F HA 0.352 4.881 4.527 0.002 0.000 0.313 66 F C -2.012 173.599 175.800 -0.315 0.000 1.091 66 F CA -2.912 54.937 58.000 -0.253 0.000 0.915 66 F CB 1.872 40.636 39.000 -0.393 0.000 1.208 66 F HN 0.315 nan 8.300 nan 0.000 0.453 67 P HA 0.149 nan 4.420 nan 0.000 0.264 67 P C 0.476 177.717 177.300 -0.098 0.000 1.193 67 P CA 0.215 63.284 63.100 -0.052 0.000 0.763 67 P CB 0.557 32.264 31.700 0.012 0.000 0.810 68 M N 1.978 121.543 119.600 -0.057 0.000 2.254 68 M HA -0.088 4.393 4.480 0.002 0.000 0.265 68 M C 1.009 177.441 176.300 0.221 0.000 1.066 68 M CA 1.286 56.630 55.300 0.074 0.000 1.123 68 M CB -0.505 32.184 32.600 0.147 0.000 1.388 68 M HN 0.420 nan 8.290 nan 0.000 0.425 69 M N -1.410 118.287 119.600 0.161 0.000 7.319 69 M HA -0.364 4.117 4.480 0.002 0.000 0.097 69 M C 1.087 177.562 176.300 0.292 0.000 0.480 69 M CA 1.277 56.685 55.300 0.180 0.000 1.311 69 M CB -1.390 31.293 32.600 0.138 0.000 0.421 69 M HN 0.017 nan 8.290 nan 0.000 0.169 70 S N -0.136 115.672 115.700 0.181 0.000 2.547 70 S HA -0.078 4.393 4.470 0.002 0.000 0.235 70 S C 1.597 176.212 174.600 0.025 0.000 0.980 70 S CA 1.417 59.675 58.200 0.098 0.000 0.941 70 S CB -0.776 62.418 63.200 -0.010 0.000 0.763 70 S HN 0.789 nan 8.310 nan 0.000 0.532 71 T N 0.304 114.940 114.554 0.137 0.000 2.977 71 T HA -0.123 4.229 4.350 0.002 0.000 0.271 71 T C 1.529 176.301 174.700 0.119 0.000 1.105 71 T CA 0.858 63.029 62.100 0.119 0.000 1.116 71 T CB -0.825 68.172 68.868 0.214 0.000 0.878 71 T HN 0.582 nan 8.240 nan 0.000 0.509 72 F N 1.833 121.825 119.950 0.070 0.000 2.451 72 F HA 0.265 4.793 4.527 0.002 0.000 0.299 72 F C 1.854 177.672 175.800 0.030 0.000 1.101 72 F CA 0.242 58.271 58.000 0.049 0.000 1.436 72 F CB -0.486 38.525 39.000 0.018 0.000 1.074 72 F HN 0.041 nan 8.300 nan 0.000 0.553 73 K N 0.761 120.660 120.400 -0.835 0.000 2.283 73 K HA -0.042 4.279 4.320 0.002 0.000 0.202 73 K C 1.987 178.397 176.600 -0.316 0.000 1.048 73 K CA 1.092 56.893 56.287 -0.811 0.000 0.948 73 K CB -0.230 31.863 32.500 -0.679 0.000 0.742 73 K HN 0.296 nan 8.250 nan 0.000 0.458 74 V N 0.624 120.454 119.914 -0.140 0.000 2.358 74 V HA -0.209 3.912 4.120 0.002 0.000 0.246 74 V C 2.163 178.286 176.094 0.048 0.000 1.047 74 V CA 1.395 63.693 62.300 -0.003 0.000 1.035 74 V CB -0.256 31.597 31.823 0.049 0.000 0.658 74 V HN 0.065 nan 8.190 nan 0.000 0.452 75 V N -0.073 119.889 119.914 0.080 0.000 2.343 75 V HA -0.245 3.876 4.120 0.002 0.000 0.247 75 V C 2.402 178.557 176.094 0.101 0.000 1.051 75 V CA 2.049 64.451 62.300 0.171 0.000 1.036 75 V CB -0.662 31.303 31.823 0.236 0.000 0.654 75 V HN 0.521 nan 8.190 nan 0.000 0.451 76 L N 0.217 121.455 121.223 0.026 0.000 1.990 76 L HA -0.207 4.135 4.340 0.002 0.000 0.213 76 L C 2.329 179.138 176.870 -0.101 0.000 1.072 76 L CA 2.364 57.181 54.840 -0.039 0.000 0.755 76 L CB -0.972 41.019 42.059 -0.113 0.000 0.889 76 L HN 0.369 nan 8.230 nan 0.000 0.432 77 c N 0.129 118.678 118.600 -0.086 0.000 2.448 77 c HA 0.071 4.642 4.570 0.002 0.000 0.280 77 c C 2.745 176.870 174.090 0.059 0.000 1.398 77 c CA 0.267 56.582 56.329 -0.023 0.000 1.774 77 c CB -1.926 40.564 42.510 -0.033 0.000 1.888 77 c HN 0.786 nan 8.230 nan 0.000 0.519 78 G N 0.789 109.620 108.800 0.053 0.000 2.440 78 G HA2 -0.094 3.868 3.960 0.002 0.000 0.218 78 G HA3 -0.094 3.868 3.960 0.002 0.000 0.218 78 G C 1.860 176.663 174.900 -0.161 0.000 1.154 78 G CA 1.046 46.190 45.100 0.074 0.000 0.767 78 G HN 0.591 nan 8.290 nan 0.000 0.552 79 A N -0.036 122.468 122.820 -0.527 0.000 1.930 79 A HA 0.157 4.478 4.320 0.002 0.000 0.217 79 A C 2.588 179.908 177.584 -0.441 0.000 1.175 79 A CA 1.639 53.029 52.037 -1.077 0.000 0.627 79 A CB -0.475 17.877 19.000 -1.080 0.000 0.815 79 A HN 0.243 nan 8.150 nan 0.000 0.443 80 V N 0.113 119.895 119.914 -0.220 0.000 2.295 80 V HA -0.245 3.877 4.120 0.002 0.000 0.246 80 V C 2.537 178.614 176.094 -0.028 0.000 1.049 80 V CA 1.956 64.201 62.300 -0.091 0.000 1.024 80 V CB -0.733 31.067 31.823 -0.039 0.000 0.648 80 V HN 0.572 nan 8.190 nan 0.000 0.447 81 L N 0.069 121.300 121.223 0.014 0.000 2.141 81 L HA -0.118 4.223 4.340 0.002 0.000 0.209 81 L C 2.693 179.579 176.870 0.026 0.000 1.094 81 L CA 1.329 56.198 54.840 0.049 0.000 0.763 81 L CB -0.768 41.340 42.059 0.082 0.000 0.908 81 L HN 0.351 nan 8.230 nan 0.000 0.437 82 A N 0.247 123.069 122.820 0.003 0.000 1.933 82 A HA -0.208 4.113 4.320 0.002 0.000 0.218 82 A C 2.403 180.003 177.584 0.027 0.000 1.175 82 A CA 1.488 53.554 52.037 0.048 0.000 0.628 82 A CB -0.421 18.648 19.000 0.114 0.000 0.814 82 A HN 0.341 nan 8.150 nan 0.000 0.444 83 R N -0.772 119.719 120.500 -0.014 0.000 2.075 83 R HA -0.048 4.294 4.340 0.002 0.000 0.232 83 R C 2.041 178.350 176.300 0.015 0.000 1.126 83 R CA 1.299 57.399 56.100 0.001 0.000 0.963 83 R CB -0.562 29.728 30.300 -0.018 0.000 0.858 83 R HN 0.393 nan 8.270 nan 0.000 0.435 84 V N 1.860 121.785 119.914 0.018 0.000 2.287 84 V HA -0.270 3.852 4.120 0.002 0.000 0.248 84 V C 1.597 177.705 176.094 0.023 0.000 1.053 84 V CA 2.032 64.347 62.300 0.025 0.000 1.027 84 V CB -0.473 31.370 31.823 0.034 0.000 0.646 84 V HN 0.262 nan 8.190 nan 0.000 0.447 85 D N 0.502 120.918 120.400 0.026 0.000 2.149 85 D HA -0.132 4.509 4.640 0.002 0.000 0.198 85 D C 2.006 178.323 176.300 0.027 0.000 0.990 85 D CA 1.694 55.709 54.000 0.026 0.000 0.839 85 D CB -0.256 40.565 40.800 0.035 0.000 0.948 85 D HN 0.496 nan 8.370 nan 0.000 0.460 86 A N -0.473 122.366 122.820 0.030 0.000 2.238 86 A HA 0.392 4.713 4.320 0.002 0.000 0.208 86 A C 1.755 179.354 177.584 0.024 0.000 1.177 86 A CA 1.073 53.128 52.037 0.030 0.000 0.804 86 A CB -0.162 18.860 19.000 0.037 0.000 0.823 86 A HN 0.252 nan 8.150 nan 0.000 0.482 87 G N -0.627 108.187 108.800 0.022 0.000 2.136 87 G HA2 -0.222 3.740 3.960 0.002 0.000 0.242 87 G HA3 -0.222 3.740 3.960 0.002 0.000 0.242 87 G C 0.227 175.139 174.900 0.021 0.000 0.989 87 G CA 0.492 45.604 45.100 0.020 0.000 0.682 87 G HN 0.437 nan 8.290 nan 0.000 0.522 88 D N -0.183 120.230 120.400 0.021 0.000 2.369 88 D HA 0.316 4.957 4.640 0.002 0.000 0.211 88 D C 0.839 177.150 176.300 0.020 0.000 1.077 88 D CA 0.877 54.890 54.000 0.021 0.000 0.842 88 D CB 0.837 41.650 40.800 0.021 0.000 0.947 88 D HN 0.586 nan 8.370 nan 0.000 0.509 89 E N 0.088 120.300 120.200 0.020 0.000 2.412 89 E HA 0.378 4.729 4.350 0.002 0.000 0.279 89 E C -1.807 174.808 176.600 0.025 0.000 0.984 89 E CA -0.582 55.831 56.400 0.021 0.000 0.788 89 E CB 1.380 31.090 29.700 0.017 0.000 1.277 89 E HN -0.314 nan 8.360 nan 0.000 0.455 90 Q N 2.058 121.875 119.800 0.028 0.000 2.323 90 Q HA 0.445 4.786 4.340 0.002 0.000 0.271 90 Q C 0.239 176.263 176.000 0.040 0.000 1.048 90 Q CA -0.372 55.450 55.803 0.031 0.000 0.792 90 Q CB 1.948 30.702 28.738 0.027 0.000 1.280 90 Q HN 0.617 nan 8.270 nan 0.000 0.441 91 L N 0.875 122.130 121.223 0.054 0.000 2.265 91 L HA -0.176 4.165 4.340 0.002 0.000 0.215 91 L C 0.722 177.624 176.870 0.054 0.000 1.117 91 L CA 1.226 56.113 54.840 0.078 0.000 0.782 91 L CB 0.037 42.167 42.059 0.117 0.000 0.914 91 L HN 0.720 nan 8.230 nan 0.000 0.441 92 E N -0.525 119.698 120.200 0.037 0.000 2.481 92 E HA -0.008 4.344 4.350 0.002 0.000 0.195 92 E C 0.750 177.359 176.600 0.015 0.000 1.047 92 E CA -0.073 56.342 56.400 0.025 0.000 0.867 92 E CB -0.011 29.703 29.700 0.023 0.000 0.858 92 E HN 0.204 nan 8.360 nan 0.000 0.513 93 R N 1.804 122.314 120.500 0.017 0.000 2.449 93 R HA 0.066 4.407 4.340 0.002 0.000 0.296 93 R C -0.338 175.958 176.300 -0.007 0.000 1.047 93 R CA -0.057 56.051 56.100 0.014 0.000 1.018 93 R CB 0.365 30.677 30.300 0.021 0.000 0.962 93 R HN -0.181 nan 8.270 nan 0.000 0.428 94 K N 4.787 125.176 120.400 -0.018 0.000 2.258 94 K HA 0.238 4.559 4.320 0.002 0.000 0.284 94 K C -0.667 175.859 176.600 -0.124 0.000 1.051 94 K CA -0.207 56.021 56.287 -0.098 0.000 0.923 94 K CB 0.707 33.135 32.500 -0.121 0.000 1.046 94 K HN 0.511 nan 8.250 nan 0.000 0.474 95 I N 4.882 125.369 120.570 -0.139 0.000 2.354 95 I HA 0.217 4.388 4.170 0.002 0.000 0.292 95 I C -0.045 176.004 176.117 -0.113 0.000 0.989 95 I CA -0.818 60.455 61.300 -0.045 0.000 1.188 95 I CB 1.063 39.091 38.000 0.047 0.000 1.342 95 I HN 0.553 nan 8.210 nan 0.000 0.457 96 H N 6.222 125.367 119.070 0.126 0.000 2.472 96 H HA 0.491 5.048 4.556 0.002 0.000 0.338 96 H C -1.088 174.317 175.328 0.129 0.000 1.133 96 H CA -0.275 55.797 56.048 0.041 0.000 1.216 96 H CB 1.930 31.682 29.762 -0.017 0.000 1.497 96 H HN 0.536 nan 8.280 nan 0.000 0.500 97 Y N -0.535 119.834 120.300 0.115 0.000 2.818 97 Y HA 0.698 5.249 4.550 0.002 0.000 0.322 97 Y C -0.732 175.200 175.900 0.054 0.000 1.323 97 Y CA -1.287 56.850 58.100 0.063 0.000 1.090 97 Y CB 1.262 39.743 38.460 0.035 0.000 1.328 97 Y HN 0.287 nan 8.280 nan 0.000 0.482 98 R N -0.136 120.503 120.500 0.231 0.000 2.855 98 R HA 0.278 4.619 4.340 0.002 0.000 0.266 98 R C 0.655 177.033 176.300 0.130 0.000 1.034 98 R CA -0.966 55.195 56.100 0.103 0.000 0.944 98 R CB 1.531 31.869 30.300 0.063 0.000 1.219 98 R HN 0.832 nan 8.270 nan 0.000 0.474 99 Q N 1.187 121.028 119.800 0.068 0.000 2.152 99 Q HA -0.224 4.118 4.340 0.002 0.000 0.206 99 Q C 1.683 177.713 176.000 0.049 0.000 0.985 99 Q CA 2.082 57.921 55.803 0.060 0.000 0.863 99 Q CB 0.098 28.853 28.738 0.029 0.000 0.904 99 Q HN 0.595 nan 8.270 nan 0.000 0.422 100 Q N 0.015 119.835 119.800 0.034 0.000 2.297 100 Q HA -0.157 4.185 4.340 0.002 0.000 0.208 100 Q C 0.693 176.693 176.000 0.001 0.000 0.981 100 Q CA 1.423 57.230 55.803 0.007 0.000 0.876 100 Q CB -0.100 28.633 28.738 -0.009 0.000 0.921 100 Q HN 0.296 nan 8.270 nan 0.000 0.446 101 D N 0.711 121.133 120.400 0.038 0.000 2.347 101 D HA 0.104 4.745 4.640 0.002 0.000 0.213 101 D C 0.203 176.511 176.300 0.012 0.000 0.985 101 D CA 0.326 54.336 54.000 0.016 0.000 0.879 101 D CB 0.307 41.142 40.800 0.058 0.000 0.919 101 D HN 0.284 nan 8.370 nan 0.000 0.526 102 L N 1.999 123.248 121.223 0.044 0.000 2.281 102 L HA 0.204 4.546 4.340 0.002 0.000 0.285 102 L C 0.454 177.339 176.870 0.026 0.000 1.074 102 L CA -0.578 54.287 54.840 0.042 0.000 0.817 102 L CB 1.413 43.514 42.059 0.071 0.000 1.168 102 L HN -0.200 nan 8.230 nan 0.000 0.434 103 V N -0.409 119.523 119.914 0.030 0.000 3.234 103 V HA 0.537 4.659 4.120 0.002 0.000 0.317 103 V C -0.276 175.846 176.094 0.047 0.000 1.147 103 V CA -1.094 61.231 62.300 0.041 0.000 1.037 103 V CB 1.716 33.577 31.823 0.063 0.000 1.148 103 V HN 0.740 nan 8.190 nan 0.000 0.455 104 D N -0.709 119.720 120.400 0.050 0.000 2.362 104 D HA 0.052 4.693 4.640 0.002 0.000 0.238 104 D C -0.249 176.120 176.300 0.114 0.000 1.212 104 D CA 0.074 54.077 54.000 0.005 0.000 0.902 104 D CB -0.150 40.619 40.800 -0.052 0.000 1.180 104 D HN 0.861 nan 8.370 nan 0.000 0.445 105 Y N -1.086 119.228 120.300 0.023 0.000 3.178 105 Y HA -0.197 4.354 4.550 0.002 0.000 0.200 105 Y C -0.042 175.867 175.900 0.015 0.000 1.427 105 Y CA 0.649 58.761 58.100 0.020 0.000 1.250 105 Y CB -2.067 36.409 38.460 0.027 0.000 1.421 105 Y HN 0.339 nan 8.280 nan 0.000 0.506 106 S N 0.042 115.801 115.700 0.098 0.000 2.327 106 S HA 0.201 4.672 4.470 0.002 0.000 0.203 106 S C -1.238 173.395 174.600 0.055 0.000 1.326 106 S CA -0.505 57.737 58.200 0.069 0.000 1.248 106 S CB 0.917 64.147 63.200 0.050 0.000 1.199 106 S HN 0.261 nan 8.310 nan 0.000 0.422 107 P HA -0.045 nan 4.420 nan 0.000 0.217 107 P C 1.349 178.678 177.300 0.048 0.000 1.150 107 P CA 0.864 63.989 63.100 0.042 0.000 0.832 107 P CB 0.111 31.838 31.700 0.045 0.000 0.787 108 V N 1.112 121.067 119.914 0.068 0.000 2.379 108 V HA -0.140 3.981 4.120 0.002 0.000 0.243 108 V C 2.932 179.144 176.094 0.196 0.000 1.035 108 V CA 2.247 64.621 62.300 0.123 0.000 1.035 108 V CB -1.616 30.277 31.823 0.117 0.000 0.673 108 V HN 0.235 nan 8.190 nan 0.000 0.457 109 S N -0.085 115.697 115.700 0.137 0.000 2.399 109 S HA -0.234 4.237 4.470 0.002 0.000 0.231 109 S C 1.919 176.675 174.600 0.260 0.000 1.022 109 S CA 1.501 59.808 58.200 0.179 0.000 0.983 109 S CB -0.422 62.748 63.200 -0.050 0.000 0.803 109 S HN 0.627 nan 8.310 nan 0.000 0.480 110 E N 1.965 122.253 120.200 0.145 0.000 2.106 110 E HA -0.159 4.192 4.350 0.002 0.000 0.192 110 E C 2.074 178.718 176.600 0.073 0.000 0.984 110 E CA 0.894 57.366 56.400 0.119 0.000 0.806 110 E CB -0.271 29.465 29.700 0.059 0.000 0.750 110 E HN 0.478 nan 8.360 nan 0.000 0.458 111 K N 0.369 120.778 120.400 0.015 0.000 2.097 111 K HA -0.174 4.147 4.320 0.002 0.000 0.206 111 K C 1.050 177.538 176.600 -0.187 0.000 1.049 111 K CA 1.322 57.534 56.287 -0.124 0.000 0.933 111 K CB -0.293 32.070 32.500 -0.228 0.000 0.717 111 K HN 0.280 nan 8.250 nan 0.000 0.442 112 H N 0.235 119.358 119.070 0.087 0.000 2.524 112 H HA 0.145 4.703 4.556 0.002 0.000 0.280 112 H C 1.435 176.747 175.328 -0.026 0.000 1.018 112 H CA -0.261 55.825 56.048 0.064 0.000 1.165 112 H CB 0.351 30.180 29.762 0.112 0.000 1.411 112 H HN 0.070 nan 8.280 nan 0.000 0.569 113 L N 0.297 121.545 121.223 0.042 0.000 2.051 113 L HA -0.289 4.052 4.340 0.002 0.000 0.214 113 L C 2.260 178.988 176.870 -0.236 0.000 1.076 113 L CA 1.733 56.476 54.840 -0.162 0.000 0.758 113 L CB -0.383 41.664 42.059 -0.020 0.000 0.890 113 L HN 0.466 nan 8.230 nan 0.000 0.433 114 A N -0.099 122.664 122.820 -0.096 0.000 1.968 114 A HA -0.196 4.125 4.320 0.002 0.000 0.217 114 A C 1.496 179.060 177.584 -0.032 0.000 1.169 114 A CA 1.724 53.722 52.037 -0.064 0.000 0.638 114 A CB -0.375 18.607 19.000 -0.030 0.000 0.812 114 A HN 0.688 nan 8.150 nan 0.000 0.446 115 D N -2.515 117.882 120.400 -0.005 0.000 2.423 115 D HA 0.407 5.048 4.640 0.002 0.000 0.208 115 D C 1.081 177.389 176.300 0.013 0.000 1.068 115 D CA 0.744 54.778 54.000 0.056 0.000 0.860 115 D CB -0.173 40.678 40.800 0.085 0.000 0.992 115 D HN 0.797 nan 8.370 nan 0.000 0.504 116 G N -0.104 108.626 108.800 -0.116 0.000 2.757 116 G HA2 -0.067 3.894 3.960 0.002 0.000 0.638 116 G HA3 -0.067 3.894 3.960 0.002 0.000 0.638 116 G C -0.805 174.066 174.900 -0.048 0.000 1.344 116 G CA -0.369 44.608 45.100 -0.205 0.000 0.855 116 G HN 0.143 nan 8.290 nan 0.000 0.537 117 M N 0.421 120.025 119.600 0.007 0.000 2.550 117 M HA 0.514 4.995 4.480 0.002 0.000 0.292 117 M C 0.712 176.961 176.300 -0.084 0.000 1.221 117 M CA -0.393 54.864 55.300 -0.071 0.000 0.873 117 M CB 2.642 35.226 32.600 -0.027 0.000 1.727 117 M HN 1.125 nan 8.290 nan 0.000 0.459 118 T N -1.285 113.214 114.554 -0.092 0.000 2.828 118 T HA 0.290 4.641 4.350 0.002 0.000 0.290 118 T C 1.093 175.765 174.700 -0.047 0.000 1.019 118 T CA -0.858 61.208 62.100 -0.056 0.000 1.031 118 T CB 0.839 69.690 68.868 -0.029 0.000 1.001 118 T HN 0.408 nan 8.240 nan 0.000 0.531 119 V N 2.352 122.252 119.914 -0.024 0.000 2.282 119 V HA -0.093 4.028 4.120 0.002 0.000 0.249 119 V C 2.910 178.987 176.094 -0.029 0.000 1.057 119 V CA 2.480 64.765 62.300 -0.025 0.000 1.032 119 V CB -1.600 30.226 31.823 0.005 0.000 0.645 119 V HN 1.129 nan 8.190 nan 0.000 0.447 120 G N -0.819 108.009 108.800 0.047 0.000 2.422 120 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 120 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 120 G C 1.459 176.373 174.900 0.023 0.000 1.146 120 G CA 0.845 46.038 45.100 0.155 0.000 0.769 120 G HN 0.577 nan 8.290 nan 0.000 0.547 121 E N -0.074 120.109 120.200 -0.028 0.000 2.110 121 E HA -0.020 4.331 4.350 0.002 0.000 0.193 121 E C 2.523 179.023 176.600 -0.167 0.000 0.988 121 E CA 0.422 56.770 56.400 -0.087 0.000 0.804 121 E CB -0.141 29.489 29.700 -0.116 0.000 0.745 121 E HN 0.395 nan 8.360 nan 0.000 0.458 122 L N 0.037 121.155 121.223 -0.176 0.000 2.056 122 L HA -0.201 4.141 4.340 0.002 0.000 0.207 122 L C 2.525 179.195 176.870 -0.333 0.000 1.078 122 L CA 0.692 55.407 54.840 -0.209 0.000 0.749 122 L CB -0.305 41.654 42.059 -0.167 0.000 0.901 122 L HN 0.302 nan 8.230 nan 0.000 0.433 123 c N -0.407 117.898 118.600 -0.491 0.000 2.425 123 c HA -0.121 4.451 4.570 0.002 0.000 0.277 123 c C 3.138 176.559 174.090 -1.115 0.000 1.280 123 c CA 0.690 56.492 56.329 -0.878 0.000 1.744 123 c CB -0.893 40.773 42.510 -1.406 0.000 1.989 123 c HN 0.614 nan 8.230 nan 0.000 0.491 124 A N 0.319 122.537 122.820 -1.004 0.000 1.902 124 A HA 0.012 4.333 4.320 0.002 0.000 0.217 124 A C 2.338 179.713 177.584 -0.349 0.000 1.181 124 A CA 2.158 53.783 52.037 -0.687 0.000 0.623 124 A CB -0.840 18.045 19.000 -0.192 0.000 0.818 124 A HN 0.585 nan 8.150 nan 0.000 0.443 125 A N -0.301 122.361 122.820 -0.263 0.000 1.898 125 A HA 0.234 4.555 4.320 0.002 0.000 0.216 125 A C 2.502 179.983 177.584 -0.172 0.000 1.181 125 A CA 1.899 53.844 52.037 -0.153 0.000 0.620 125 A CB -0.976 17.965 19.000 -0.098 0.000 0.819 125 A HN 1.015 nan 8.150 nan 0.000 0.442 126 A N -0.098 122.576 122.820 -0.244 0.000 1.877 126 A HA -0.066 4.255 4.320 0.002 0.000 0.216 126 A C 2.138 179.585 177.584 -0.229 0.000 1.186 126 A CA 1.613 53.511 52.037 -0.232 0.000 0.620 126 A CB -0.529 18.297 19.000 -0.289 0.000 0.822 126 A HN 0.490 nan 8.150 nan 0.000 0.443 127 I N -0.380 120.025 120.570 -0.276 0.000 2.277 127 I HA -0.153 4.018 4.170 0.002 0.000 0.243 127 I C 2.791 178.846 176.117 -0.104 0.000 1.094 127 I CA 1.746 62.935 61.300 -0.185 0.000 1.393 127 I CB -0.367 37.538 38.000 -0.158 0.000 1.078 127 I HN 0.530 nan 8.210 nan 0.000 0.417 128 T N -1.751 112.744 114.554 -0.099 0.000 3.043 128 T HA 0.043 4.395 4.350 0.002 0.000 0.263 128 T C 1.442 176.122 174.700 -0.034 0.000 1.094 128 T CA 0.611 62.689 62.100 -0.036 0.000 1.127 128 T CB 0.203 69.071 68.868 -0.001 0.000 0.905 128 T HN 0.094 nan 8.240 nan 0.000 0.490 129 M N 0.277 119.848 119.600 -0.048 0.000 2.300 129 M HA 0.402 4.883 4.480 0.002 0.000 0.313 129 M C 0.629 176.914 176.300 -0.025 0.000 0.988 129 M CA -0.040 55.246 55.300 -0.023 0.000 1.012 129 M CB 0.128 32.724 32.600 -0.007 0.000 1.586 129 M HN 0.229 nan 8.290 nan 0.000 0.562 130 S N 2.536 118.202 115.700 -0.058 0.000 3.641 130 S HA -0.124 4.347 4.470 0.002 0.000 0.346 130 S C 0.152 174.735 174.600 -0.028 0.000 1.074 130 S CA 0.646 58.808 58.200 -0.063 0.000 1.026 130 S CB -1.355 61.804 63.200 -0.068 0.000 0.908 130 S HN 0.637 nan 8.310 nan 0.000 0.479 131 D N 0.765 121.145 120.400 -0.033 0.000 2.382 131 D HA 0.114 4.756 4.640 0.002 0.000 0.259 131 D C 1.123 177.427 176.300 0.005 0.000 1.224 131 D CA -0.097 53.904 54.000 0.002 0.000 0.894 131 D CB 0.376 41.162 40.800 -0.023 0.000 1.127 131 D HN 0.225 nan 8.370 nan 0.000 0.487 132 N N 1.699 120.437 118.700 0.064 0.000 2.207 132 N HA -0.102 4.640 4.740 0.002 0.000 0.182 132 N C 1.674 177.225 175.510 0.069 0.000 1.020 132 N CA 0.604 53.709 53.050 0.091 0.000 0.858 132 N CB -0.027 38.549 38.487 0.147 0.000 0.991 132 N HN 0.285 nan 8.380 nan 0.000 0.427 133 S N 0.869 116.587 115.700 0.029 0.000 2.383 133 S HA -0.031 4.440 4.470 0.002 0.000 0.227 133 S C 2.075 176.618 174.600 -0.096 0.000 1.026 133 S CA 0.961 59.144 58.200 -0.029 0.000 0.981 133 S CB -0.288 62.870 63.200 -0.070 0.000 0.818 133 S HN 0.471 nan 8.310 nan 0.000 0.472 134 A N 1.890 124.644 122.820 -0.111 0.000 1.883 134 A HA -0.013 4.309 4.320 0.002 0.000 0.217 134 A C 2.392 179.921 177.584 -0.092 0.000 1.186 134 A CA 1.872 53.821 52.037 -0.147 0.000 0.624 134 A CB -1.211 17.705 19.000 -0.140 0.000 0.822 134 A HN 0.534 nan 8.150 nan 0.000 0.444 135 A N -0.039 122.756 122.820 -0.041 0.000 1.902 135 A HA -0.204 4.118 4.320 0.002 0.000 0.217 135 A C 1.926 179.592 177.584 0.136 0.000 1.181 135 A CA 1.903 53.948 52.037 0.014 0.000 0.623 135 A CB -0.653 18.375 19.000 0.047 0.000 0.818 135 A HN 0.545 nan 8.150 nan 0.000 0.443 136 N N -0.015 118.792 118.700 0.179 0.000 2.120 136 N HA -0.102 4.639 4.740 0.002 0.000 0.188 136 N C 1.451 177.114 175.510 0.256 0.000 1.024 136 N CA 1.039 54.283 53.050 0.324 0.000 0.852 136 N CB -0.406 38.247 38.487 0.276 0.000 1.003 136 N HN 0.279 nan 8.380 nan 0.000 0.424 137 L N 0.877 122.139 121.223 0.065 0.000 2.046 137 L HA -0.019 4.322 4.340 0.002 0.000 0.208 137 L C 2.157 179.058 176.870 0.051 0.000 1.077 137 L CA 1.064 55.915 54.840 0.018 0.000 0.747 137 L CB -1.272 40.712 42.059 -0.126 0.000 0.896 137 L HN 0.184 nan 8.230 nan 0.000 0.432 138 L N -1.508 119.726 121.223 0.018 0.000 2.056 138 L HA -0.219 4.123 4.340 0.002 0.000 0.207 138 L C 2.525 179.420 176.870 0.042 0.000 1.078 138 L CA 0.785 55.625 54.840 -0.000 0.000 0.749 138 L CB -0.439 41.584 42.059 -0.061 0.000 0.901 138 L HN 0.203 nan 8.230 nan 0.000 0.433 139 L N -0.338 120.942 121.223 0.095 0.000 2.079 139 L HA -0.246 4.095 4.340 0.002 0.000 0.210 139 L C 2.842 179.766 176.870 0.089 0.000 1.081 139 L CA 1.221 56.081 54.840 0.033 0.000 0.752 139 L CB -0.574 41.428 42.059 -0.095 0.000 0.896 139 L HN 0.280 nan 8.230 nan 0.000 0.433 140 A N -0.244 122.747 122.820 0.285 0.000 1.978 140 A HA -0.249 4.072 4.320 0.002 0.000 0.220 140 A C 2.368 180.036 177.584 0.140 0.000 1.170 140 A CA 2.246 54.462 52.037 0.299 0.000 0.636 140 A CB -0.948 18.207 19.000 0.259 0.000 0.810 140 A HN 0.555 nan 8.150 nan 0.000 0.448 141 T N -2.094 112.510 114.554 0.083 0.000 2.995 141 T HA -0.014 4.337 4.350 0.002 0.000 0.269 141 T C 1.220 175.931 174.700 0.019 0.000 1.091 141 T CA 1.458 63.584 62.100 0.044 0.000 1.128 141 T CB -0.616 68.264 68.868 0.021 0.000 0.891 141 T HN 0.847 nan 8.240 nan 0.000 0.492 142 V N -2.543 117.372 119.914 0.002 0.000 3.376 142 V HA 0.741 4.863 4.120 0.002 0.000 0.313 142 V C 1.429 177.518 176.094 -0.009 0.000 1.393 142 V CA -0.129 62.154 62.300 -0.028 0.000 1.125 142 V CB -0.797 30.974 31.823 -0.086 0.000 1.037 142 V HN 0.700 nan 8.190 nan 0.000 0.440 143 G N -0.941 107.872 108.800 0.021 0.000 2.130 143 G HA2 0.238 4.200 3.960 0.002 0.000 0.216 143 G HA3 0.238 4.200 3.960 0.002 0.000 0.216 143 G C 1.096 175.994 174.900 -0.004 0.000 0.999 143 G CA 0.098 45.217 45.100 0.031 0.000 0.686 143 G HN 2.315 nan 8.290 nan 0.000 0.515 144 G N -0.951 107.808 108.800 -0.068 0.000 2.741 144 G HA2 0.066 4.027 3.960 0.002 0.000 0.222 144 G HA3 0.066 4.027 3.960 0.002 0.000 0.222 144 G C -0.800 173.837 174.900 -0.438 0.000 1.364 144 G CA 0.296 45.176 45.100 -0.367 0.000 0.866 144 G HN 0.623 nan 8.290 nan 0.000 0.555 145 P HA -0.039 nan 4.420 nan 0.000 0.216 145 P C 2.265 179.428 177.300 -0.228 0.000 1.150 145 P CA 3.140 65.965 63.100 -0.458 0.000 0.843 145 P CB -0.157 31.223 31.700 -0.534 0.000 0.787 146 A N -0.294 122.430 122.820 -0.161 0.000 1.902 146 A HA -0.074 4.247 4.320 0.002 0.000 0.217 146 A C 2.489 180.050 177.584 -0.038 0.000 1.181 146 A CA 2.034 54.028 52.037 -0.072 0.000 0.623 146 A CB -1.852 17.128 19.000 -0.033 0.000 0.818 146 A HN 0.279 nan 8.150 nan 0.000 0.443 147 G N -0.312 108.463 108.800 -0.041 0.000 2.418 147 G HA2 -0.134 3.827 3.960 0.002 0.000 0.217 147 G HA3 -0.134 3.827 3.960 0.002 0.000 0.217 147 G C 1.478 176.397 174.900 0.032 0.000 1.158 147 G CA 1.168 46.269 45.100 0.001 0.000 0.771 147 G HN 0.446 nan 8.290 nan 0.000 0.545 148 L N 1.008 122.226 121.223 -0.008 0.000 2.046 148 L HA 0.007 4.348 4.340 0.002 0.000 0.208 148 L C 2.938 179.881 176.870 0.121 0.000 1.077 148 L CA 2.368 57.246 54.840 0.062 0.000 0.747 148 L CB -0.846 41.223 42.059 0.018 0.000 0.896 148 L HN 0.183 nan 8.230 nan 0.000 0.432 149 T N -0.329 114.245 114.554 0.033 0.000 2.788 149 T HA -0.148 4.203 4.350 0.002 0.000 0.268 149 T C 1.907 176.636 174.700 0.048 0.000 1.044 149 T CA 1.212 63.329 62.100 0.028 0.000 1.139 149 T CB -0.483 68.373 68.868 -0.020 0.000 0.867 149 T HN 0.507 nan 8.240 nan 0.000 0.454 150 A N 1.049 123.904 122.820 0.058 0.000 1.933 150 A HA -0.037 4.284 4.320 0.002 0.000 0.218 150 A C 1.986 179.630 177.584 0.100 0.000 1.175 150 A CA 1.293 53.368 52.037 0.062 0.000 0.628 150 A CB -0.923 18.113 19.000 0.059 0.000 0.814 150 A HN 0.505 nan 8.150 nan 0.000 0.444 151 F N 0.483 120.433 119.950 0.001 0.000 2.134 151 F HA -0.119 4.410 4.527 0.002 0.000 0.299 151 F C 1.827 177.635 175.800 0.014 0.000 1.097 151 F CA 1.619 59.626 58.000 0.011 0.000 1.264 151 F CB -0.345 38.665 39.000 0.017 0.000 1.001 151 F HN 0.143 nan 8.300 nan 0.000 0.479 152 L N 0.097 121.304 121.223 -0.026 0.000 2.012 152 L HA -0.239 4.103 4.340 0.002 0.000 0.210 152 L C 2.746 179.527 176.870 -0.147 0.000 1.073 152 L CA 1.188 55.950 54.840 -0.130 0.000 0.748 152 L CB -0.643 41.421 42.059 0.010 0.000 0.891 152 L HN 0.017 nan 8.230 nan 0.000 0.431 153 R N -0.193 120.260 120.500 -0.078 0.000 2.096 153 R HA -0.210 4.131 4.340 0.002 0.000 0.235 153 R C 2.081 178.325 176.300 -0.094 0.000 1.127 153 R CA 1.357 57.417 56.100 -0.066 0.000 0.968 153 R CB -0.796 29.485 30.300 -0.031 0.000 0.861 153 R HN 0.538 nan 8.270 nan 0.000 0.440 154 Q N 1.204 120.932 119.800 -0.119 0.000 2.135 154 Q HA -0.126 4.215 4.340 0.002 0.000 0.204 154 Q C 1.820 177.712 176.000 -0.181 0.000 0.981 154 Q CA 1.567 57.295 55.803 -0.124 0.000 0.856 154 Q CB -0.056 28.624 28.738 -0.098 0.000 0.902 154 Q HN 0.543 nan 8.270 nan 0.000 0.425 155 I N -4.214 116.177 120.570 -0.299 0.000 3.812 155 I HA 0.390 4.561 4.170 0.002 0.000 0.320 155 I C 0.896 176.922 176.117 -0.153 0.000 1.276 155 I CA 0.624 61.767 61.300 -0.261 0.000 1.164 155 I CB 0.145 37.905 38.000 -0.400 0.000 1.009 155 I HN 0.248 nan 8.210 nan 0.000 0.431 156 G N 1.626 110.355 108.800 -0.119 0.000 2.132 156 G HA2 -0.269 3.692 3.960 0.002 0.000 0.234 156 G HA3 -0.269 3.692 3.960 0.002 0.000 0.234 156 G C -0.243 174.623 174.900 -0.058 0.000 0.989 156 G CA 0.257 45.313 45.100 -0.073 0.000 0.676 156 G HN 0.584 nan 8.290 nan 0.000 0.522 157 D N 0.452 120.811 120.400 -0.069 0.000 2.396 157 D HA 0.352 4.993 4.640 0.002 0.000 0.225 157 D C 0.892 177.172 176.300 -0.033 0.000 1.121 157 D CA -0.635 53.341 54.000 -0.040 0.000 0.853 157 D CB 0.148 40.928 40.800 -0.033 0.000 1.043 157 D HN 0.080 nan 8.370 nan 0.000 0.500 158 N N 2.795 121.481 118.700 -0.023 0.000 2.268 158 N HA 0.032 4.773 4.740 0.002 0.000 0.204 158 N C 0.921 176.423 175.510 -0.014 0.000 1.124 158 N CA 0.086 53.124 53.050 -0.020 0.000 0.838 158 N CB 1.306 39.781 38.487 -0.019 0.000 0.994 158 N HN 0.271 nan 8.380 nan 0.000 0.489 159 V N -0.509 119.400 119.914 -0.009 0.000 2.948 159 V HA 0.071 4.193 4.120 0.002 0.000 0.234 159 V C 0.758 176.849 176.094 -0.006 0.000 1.205 159 V CA 0.615 62.912 62.300 -0.006 0.000 1.234 159 V CB 0.004 31.829 31.823 0.004 0.000 1.020 159 V HN 0.041 nan 8.190 nan 0.000 0.491 160 T N 4.205 118.762 114.554 0.005 0.000 2.940 160 T HA 0.379 4.731 4.350 0.002 0.000 0.309 160 T C -0.079 174.619 174.700 -0.003 0.000 1.056 160 T CA 0.215 62.321 62.100 0.010 0.000 1.137 160 T CB 0.074 68.965 68.868 0.039 0.000 0.976 160 T HN 0.611 nan 8.240 nan 0.000 0.547 161 R N 1.546 122.034 120.500 -0.021 0.000 2.566 161 R HA 0.688 5.029 4.340 0.002 0.000 0.271 161 R C -2.055 174.195 176.300 -0.084 0.000 1.071 161 R CA -1.085 54.989 56.100 -0.044 0.000 0.915 161 R CB 0.966 31.237 30.300 -0.049 0.000 1.228 161 R HN 0.419 nan 8.270 nan 0.000 0.449 162 L N 1.880 123.032 121.223 -0.119 0.000 2.322 162 L HA 0.457 4.798 4.340 0.002 0.000 0.281 162 L C -0.759 175.982 176.870 -0.215 0.000 1.014 162 L CA 0.177 54.883 54.840 -0.224 0.000 0.815 162 L CB 2.069 43.930 42.059 -0.330 0.000 1.247 162 L HN 0.874 nan 8.230 nan 0.000 0.421 163 D N 1.760 122.027 120.400 -0.220 0.000 2.457 163 D HA 0.252 4.893 4.640 0.002 0.000 0.254 163 D C -0.065 176.129 176.300 -0.177 0.000 1.097 163 D CA 0.080 53.981 54.000 -0.163 0.000 0.870 163 D CB 0.577 41.316 40.800 -0.101 0.000 1.253 163 D HN 0.346 nan 8.370 nan 0.000 0.500 164 R N -0.553 119.819 120.500 -0.213 0.000 2.912 164 R HA 0.534 4.875 4.340 0.002 0.000 0.262 164 R C -1.168 174.998 176.300 -0.223 0.000 1.057 164 R CA -0.890 55.139 56.100 -0.118 0.000 0.981 164 R CB 1.466 31.753 30.300 -0.021 0.000 1.201 164 R HN -0.065 nan 8.270 nan 0.000 0.484 165 W N 0.486 121.736 121.300 -0.083 0.000 2.260 165 W HA 0.267 4.928 4.660 0.002 0.000 0.366 165 W C 0.442 176.937 176.519 -0.040 0.000 1.315 165 W CA -0.406 56.901 57.345 -0.063 0.000 1.458 165 W CB 0.370 29.817 29.460 -0.022 0.000 1.255 165 W HN 0.156 nan 8.180 nan 0.000 0.671 166 E N 0.356 120.724 120.200 0.280 0.000 2.392 166 E HA 0.054 4.405 4.350 0.002 0.000 0.264 166 E C 0.408 177.113 176.600 0.175 0.000 1.024 166 E CA 0.453 56.974 56.400 0.202 0.000 0.903 166 E CB 0.975 30.804 29.700 0.215 0.000 0.963 166 E HN 0.359 nan 8.360 nan 0.000 0.432 167 T N 2.353 116.987 114.554 0.134 0.000 3.069 167 T HA 0.016 4.368 4.350 0.002 0.000 0.252 167 T C 1.015 175.774 174.700 0.097 0.000 1.053 167 T CA 0.002 62.180 62.100 0.129 0.000 0.964 167 T CB 0.159 69.116 68.868 0.149 0.000 1.005 167 T HN 0.304 nan 8.240 nan 0.000 0.532 168 E N 2.019 122.273 120.200 0.090 0.000 2.209 168 E HA -0.110 4.241 4.350 0.002 0.000 0.196 168 E C 1.889 178.509 176.600 0.034 0.000 0.993 168 E CA 0.706 57.144 56.400 0.063 0.000 0.819 168 E CB -0.685 29.055 29.700 0.067 0.000 0.745 168 E HN 0.545 nan 8.360 nan 0.000 0.477 169 L N -0.653 120.580 121.223 0.017 0.000 2.450 169 L HA 0.000 4.341 4.340 0.002 0.000 0.224 169 L C 1.030 177.894 176.870 -0.011 0.000 1.149 169 L CA 1.430 56.246 54.840 -0.040 0.000 0.816 169 L CB -0.350 41.619 42.059 -0.149 0.000 0.932 169 L HN -0.027 nan 8.230 nan 0.000 0.449 170 N N 0.442 119.158 118.700 0.026 0.000 2.322 170 N HA -0.068 4.673 4.740 0.002 0.000 0.194 170 N C 1.339 176.868 175.510 0.032 0.000 1.126 170 N CA 0.420 53.491 53.050 0.036 0.000 0.845 170 N CB 0.203 38.717 38.487 0.044 0.000 0.976 170 N HN 0.647 nan 8.380 nan 0.000 0.475 171 E N 1.413 121.627 120.200 0.024 0.000 2.153 171 E HA -0.082 4.270 4.350 0.002 0.000 0.194 171 E C 0.362 176.973 176.600 0.017 0.000 0.988 171 E CA 0.742 57.155 56.400 0.023 0.000 0.811 171 E CB -0.005 29.705 29.700 0.016 0.000 0.746 171 E HN 0.263 nan 8.360 nan 0.000 0.466 172 A N 0.107 122.932 122.820 0.009 0.000 2.745 172 A HA -0.185 4.137 4.320 0.002 0.000 0.296 172 A C -0.074 177.508 177.584 -0.002 0.000 1.500 172 A CA 0.313 52.354 52.037 0.005 0.000 0.766 172 A CB -1.933 17.082 19.000 0.026 0.000 1.030 172 A HN 0.212 nan 8.150 nan 0.000 0.489 173 L N 0.945 122.162 121.223 -0.009 0.000 2.456 173 L HA 0.316 4.657 4.340 0.002 0.000 0.272 173 L C -1.355 175.499 176.870 -0.027 0.000 1.189 173 L CA -1.395 53.437 54.840 -0.013 0.000 0.846 173 L CB -0.354 41.697 42.059 -0.013 0.000 1.111 173 L HN 0.353 nan 8.230 nan 0.000 0.475 174 P HA 0.148 nan 4.420 nan 0.000 0.267 174 P C 0.753 178.022 177.300 -0.050 0.000 1.205 174 P CA 0.466 63.542 63.100 -0.041 0.000 0.765 174 P CB 0.738 32.420 31.700 -0.030 0.000 0.828 175 G N 2.052 110.809 108.800 -0.072 0.000 2.184 175 G HA2 -0.235 3.726 3.960 0.002 0.000 0.264 175 G HA3 -0.235 3.726 3.960 0.002 0.000 0.264 175 G C 0.155 175.015 174.900 -0.066 0.000 0.975 175 G CA 0.131 45.187 45.100 -0.073 0.000 0.642 175 G HN 0.648 nan 8.290 nan 0.000 0.536 176 D N 0.688 121.051 120.400 -0.060 0.000 2.343 176 D HA 0.608 5.249 4.640 0.002 0.000 0.255 176 D C 1.419 177.680 176.300 -0.064 0.000 1.187 176 D CA 0.556 54.525 54.000 -0.053 0.000 0.875 176 D CB 0.927 41.702 40.800 -0.042 0.000 1.136 176 D HN 0.399 nan 8.370 nan 0.000 0.469 177 A N 5.256 128.040 122.820 -0.059 0.000 2.119 177 A HA -0.028 4.294 4.320 0.002 0.000 0.216 177 A C 1.205 178.752 177.584 -0.063 0.000 1.152 177 A CA 0.330 52.329 52.037 -0.063 0.000 0.708 177 A CB -0.007 18.960 19.000 -0.054 0.000 0.805 177 A HN 0.554 nan 8.150 nan 0.000 0.460 178 R N 1.179 121.644 120.500 -0.058 0.000 2.570 178 R HA 0.136 4.478 4.340 0.002 0.000 0.277 178 R C -0.512 175.741 176.300 -0.080 0.000 1.039 178 R CA 0.508 56.569 56.100 -0.066 0.000 1.065 178 R CB 0.017 30.283 30.300 -0.056 0.000 0.964 178 R HN 0.382 nan 8.270 nan 0.000 0.428 179 D N 0.106 120.445 120.400 -0.102 0.000 2.800 179 D HA -0.146 4.495 4.640 0.002 0.000 0.232 179 D C -0.237 176.008 176.300 -0.091 0.000 1.137 179 D CA 1.671 55.596 54.000 -0.126 0.000 0.718 179 D CB -1.254 39.462 40.800 -0.141 0.000 1.084 179 D HN 0.731 nan 8.370 nan 0.000 0.432 180 T N -3.645 110.861 114.554 -0.079 0.000 2.932 180 T HA 0.706 5.057 4.350 0.002 0.000 0.289 180 T C 0.111 174.775 174.700 -0.059 0.000 1.039 180 T CA -0.495 61.558 62.100 -0.078 0.000 1.024 180 T CB 3.342 72.162 68.868 -0.081 0.000 1.090 180 T HN 0.028 nan 8.240 nan 0.000 0.496 181 T N 0.115 114.623 114.554 -0.076 0.000 2.742 181 T HA 0.781 5.133 4.350 0.002 0.000 0.282 181 T C -0.717 173.992 174.700 0.015 0.000 1.025 181 T CA -0.338 61.749 62.100 -0.021 0.000 1.020 181 T CB 1.506 70.385 68.868 0.017 0.000 1.317 181 T HN 1.179 nan 8.240 nan 0.000 0.538 182 T N -0.092 114.506 114.554 0.074 0.000 2.932 182 T HA 0.579 4.931 4.350 0.002 0.000 0.289 182 T C -2.223 172.583 174.700 0.177 0.000 1.039 182 T CA -1.821 60.369 62.100 0.150 0.000 1.024 182 T CB 1.425 70.359 68.868 0.110 0.000 1.090 182 T HN 0.266 nan 8.240 nan 0.000 0.496 183 P HA -0.037 nan 4.420 nan 0.000 0.216 183 P C 1.631 179.008 177.300 0.128 0.000 1.150 183 P CA 1.503 64.716 63.100 0.187 0.000 0.837 183 P CB -0.210 31.565 31.700 0.126 0.000 0.786 184 A N -0.902 121.979 122.820 0.102 0.000 1.902 184 A HA -0.157 4.165 4.320 0.002 0.000 0.217 184 A C 2.396 180.020 177.584 0.066 0.000 1.181 184 A CA 2.111 54.190 52.037 0.070 0.000 0.623 184 A CB -1.477 17.555 19.000 0.053 0.000 0.818 184 A HN 0.112 nan 8.150 nan 0.000 0.443 185 S N -1.156 114.587 115.700 0.072 0.000 2.371 185 S HA -0.123 4.348 4.470 0.002 0.000 0.224 185 S C 1.996 176.642 174.600 0.076 0.000 1.029 185 S CA 1.696 59.931 58.200 0.059 0.000 0.978 185 S CB -0.270 62.960 63.200 0.049 0.000 0.833 185 S HN 0.563 nan 8.310 nan 0.000 0.466 186 M N 2.403 122.072 119.600 0.114 0.000 2.117 186 M HA 0.047 4.528 4.480 0.002 0.000 0.262 186 M C 1.942 178.305 176.300 0.105 0.000 1.065 186 M CA 1.504 56.887 55.300 0.138 0.000 1.114 186 M CB -0.944 31.797 32.600 0.235 0.000 1.361 186 M HN 0.229 nan 8.290 nan 0.000 0.408 187 A N -0.184 122.690 122.820 0.090 0.000 1.877 187 A HA 0.017 4.339 4.320 0.002 0.000 0.216 187 A C 2.403 180.019 177.584 0.053 0.000 1.186 187 A CA 2.301 54.377 52.037 0.065 0.000 0.620 187 A CB -1.537 17.495 19.000 0.054 0.000 0.822 187 A HN 0.650 nan 8.150 nan 0.000 0.443 188 A N -1.228 121.620 122.820 0.046 0.000 1.902 188 A HA -0.105 4.217 4.320 0.002 0.000 0.217 188 A C 2.316 179.919 177.584 0.031 0.000 1.181 188 A CA 2.367 54.423 52.037 0.031 0.000 0.623 188 A CB -1.308 17.705 19.000 0.022 0.000 0.818 188 A HN 0.432 nan 8.150 nan 0.000 0.443 189 T N 0.389 114.967 114.554 0.041 0.000 2.746 189 T HA -0.072 4.279 4.350 0.002 0.000 0.267 189 T C 1.802 176.539 174.700 0.061 0.000 1.039 189 T CA 1.437 63.563 62.100 0.042 0.000 1.142 189 T CB -0.378 68.523 68.868 0.055 0.000 0.866 189 T HN 0.373 nan 8.240 nan 0.000 0.444 190 L N 0.462 121.728 121.223 0.073 0.000 2.046 190 L HA -0.089 4.252 4.340 0.002 0.000 0.208 190 L C 2.833 179.741 176.870 0.064 0.000 1.077 190 L CA 1.406 56.293 54.840 0.078 0.000 0.747 190 L CB -0.474 41.632 42.059 0.079 0.000 0.896 190 L HN 0.161 nan 8.230 nan 0.000 0.432 191 R N 0.604 121.134 120.500 0.050 0.000 2.091 191 R HA -0.194 4.147 4.340 0.002 0.000 0.238 191 R C 2.311 178.630 176.300 0.031 0.000 1.136 191 R CA 1.551 57.673 56.100 0.037 0.000 0.959 191 R CB -0.013 30.303 30.300 0.027 0.000 0.856 191 R HN 0.267 nan 8.270 nan 0.000 0.437 192 K N 0.210 120.627 120.400 0.027 0.000 2.026 192 K HA -0.137 4.185 4.320 0.002 0.000 0.208 192 K C 2.128 178.750 176.600 0.037 0.000 1.048 192 K CA 1.606 57.903 56.287 0.018 0.000 0.929 192 K CB -0.168 32.330 32.500 -0.003 0.000 0.713 192 K HN 0.214 nan 8.250 nan 0.000 0.439 193 L N 0.564 121.825 121.223 0.063 0.000 2.093 193 L HA -0.155 4.186 4.340 0.002 0.000 0.208 193 L C 2.133 179.049 176.870 0.077 0.000 1.085 193 L CA 1.012 55.911 54.840 0.098 0.000 0.755 193 L CB -0.182 41.960 42.059 0.138 0.000 0.904 193 L HN 0.173 nan 8.230 nan 0.000 0.435 194 L N -1.434 119.825 121.223 0.061 0.000 2.416 194 L HA 0.012 4.354 4.340 0.002 0.000 0.216 194 L C 2.019 178.904 176.870 0.025 0.000 1.098 194 L CA 1.093 55.962 54.840 0.048 0.000 0.840 194 L CB -0.052 42.041 42.059 0.057 0.000 0.981 194 L HN 0.361 nan 8.230 nan 0.000 0.462 195 T N -5.500 109.067 114.554 0.022 0.000 3.009 195 T HA 0.133 4.484 4.350 0.002 0.000 0.267 195 T C 0.805 175.508 174.700 0.005 0.000 0.942 195 T CA 0.244 62.348 62.100 0.007 0.000 0.883 195 T CB 0.093 68.962 68.868 0.001 0.000 1.192 195 T HN 0.153 nan 8.240 nan 0.000 0.524 196 S N 1.685 117.391 115.700 0.011 0.000 2.671 196 S HA 0.237 4.708 4.470 0.002 0.000 0.272 196 S C 1.269 175.874 174.600 0.008 0.000 1.174 196 S CA -0.248 57.955 58.200 0.006 0.000 1.004 196 S CB 0.925 64.128 63.200 0.004 0.000 1.077 196 S HN 0.558 nan 8.310 nan 0.000 0.553 197 Q N -0.418 119.385 119.800 0.005 0.000 2.466 197 Q HA 0.114 4.455 4.340 0.002 0.000 0.210 197 Q C 1.599 177.609 176.000 0.018 0.000 0.961 197 Q CA 0.186 55.994 55.803 0.008 0.000 0.953 197 Q CB -0.221 28.520 28.738 0.004 0.000 1.011 197 Q HN 0.642 nan 8.270 nan 0.000 0.516 198 R N -0.235 120.280 120.500 0.024 0.000 2.062 198 R HA 0.022 4.364 4.340 0.002 0.000 0.229 198 R C 0.073 176.411 176.300 0.064 0.000 1.128 198 R CA 0.567 56.690 56.100 0.039 0.000 0.960 198 R CB 0.027 30.346 30.300 0.033 0.000 0.855 198 R HN 0.177 nan 8.270 nan 0.000 0.432 199 L N 0.808 122.070 121.223 0.066 0.000 2.379 199 L HA 0.143 4.484 4.340 0.002 0.000 0.269 199 L C 0.568 177.458 176.870 0.033 0.000 1.084 199 L CA -0.075 54.803 54.840 0.063 0.000 0.802 199 L CB 1.451 43.553 42.059 0.071 0.000 1.175 199 L HN 0.117 nan 8.230 nan 0.000 0.448 200 S N 1.000 116.715 115.700 0.024 0.000 2.580 200 S HA 0.276 4.748 4.470 0.002 0.000 0.266 200 S C 1.296 175.893 174.600 -0.004 0.000 1.354 200 S CA -0.018 58.186 58.200 0.008 0.000 1.008 200 S CB 0.571 63.774 63.200 0.004 0.000 0.898 200 S HN 0.739 nan 8.310 nan 0.000 0.555 201 A N 1.435 124.249 122.820 -0.012 0.000 1.908 201 A HA -0.130 4.192 4.320 0.002 0.000 0.218 201 A C 2.321 179.883 177.584 -0.036 0.000 1.181 201 A CA 1.734 53.758 52.037 -0.022 0.000 0.627 201 A CB -0.888 18.099 19.000 -0.022 0.000 0.818 201 A HN 0.945 nan 8.150 nan 0.000 0.445 202 R N -0.489 119.988 120.500 -0.038 0.000 2.081 202 R HA -0.088 4.253 4.340 0.002 0.000 0.235 202 R C 2.297 178.548 176.300 -0.082 0.000 1.131 202 R CA 1.729 57.795 56.100 -0.057 0.000 0.960 202 R CB -0.275 29.997 30.300 -0.047 0.000 0.856 202 R HN 0.476 nan 8.270 nan 0.000 0.436 203 S N 0.585 116.251 115.700 -0.057 0.000 2.383 203 S HA -0.121 4.350 4.470 0.002 0.000 0.227 203 S C 1.771 176.331 174.600 -0.066 0.000 1.026 203 S CA 1.065 59.227 58.200 -0.062 0.000 0.981 203 S CB -0.052 63.143 63.200 -0.008 0.000 0.818 203 S HN 0.432 nan 8.310 nan 0.000 0.472 204 Q N 0.633 120.411 119.800 -0.036 0.000 2.084 204 Q HA -0.054 4.287 4.340 0.002 0.000 0.202 204 Q C 2.369 178.336 176.000 -0.056 0.000 0.978 204 Q CA 1.077 56.865 55.803 -0.025 0.000 0.844 204 Q CB -0.162 28.570 28.738 -0.010 0.000 0.898 204 Q HN 0.428 nan 8.270 nan 0.000 0.426 205 R N 0.194 120.646 120.500 -0.081 0.000 2.092 205 R HA -0.169 4.173 4.340 0.002 0.000 0.231 205 R C 2.281 178.471 176.300 -0.184 0.000 1.119 205 R CA 1.344 57.384 56.100 -0.100 0.000 0.970 205 R CB -0.107 30.138 30.300 -0.091 0.000 0.864 205 R HN 0.175 nan 8.270 nan 0.000 0.440 206 Q N 0.974 120.604 119.800 -0.283 0.000 2.083 206 Q HA -0.113 4.229 4.340 0.002 0.000 0.198 206 Q C 1.888 177.470 176.000 -0.697 0.000 0.969 206 Q CA 1.202 56.649 55.803 -0.594 0.000 0.838 206 Q CB -0.203 28.118 28.738 -0.694 0.000 0.900 206 Q HN 0.198 nan 8.270 nan 0.000 0.436 207 L N -0.214 120.818 121.223 -0.318 0.000 2.046 207 L HA -0.065 4.276 4.340 0.002 0.000 0.208 207 L C 2.041 178.943 176.870 0.053 0.000 1.077 207 L CA 1.523 56.359 54.840 -0.006 0.000 0.747 207 L CB -0.848 41.267 42.059 0.094 0.000 0.896 207 L HN 0.439 nan 8.230 nan 0.000 0.432 208 L N -0.707 120.520 121.223 0.007 0.000 2.046 208 L HA -0.216 4.125 4.340 0.002 0.000 0.208 208 L C 2.547 179.457 176.870 0.066 0.000 1.077 208 L CA 1.855 56.740 54.840 0.076 0.000 0.747 208 L CB -0.699 41.412 42.059 0.086 0.000 0.896 208 L HN 0.439 nan 8.230 nan 0.000 0.432 209 Q N -1.093 118.677 119.800 -0.050 0.000 2.084 209 Q HA -0.235 4.106 4.340 0.002 0.000 0.202 209 Q C 1.973 177.995 176.000 0.037 0.000 0.978 209 Q CA 2.113 57.882 55.803 -0.056 0.000 0.844 209 Q CB -0.485 28.141 28.738 -0.186 0.000 0.898 209 Q HN 0.563 nan 8.270 nan 0.000 0.426 210 W N -0.019 121.288 121.300 0.011 0.000 2.338 210 W HA -0.139 4.522 4.660 0.002 0.000 0.304 210 W C 2.069 178.580 176.519 -0.014 0.000 1.212 210 W CA 1.013 58.354 57.345 -0.007 0.000 1.264 210 W CB -0.884 28.567 29.460 -0.015 0.000 1.142 210 W HN 0.336 nan 8.180 nan 0.000 0.512 211 M N -0.597 119.136 119.600 0.221 0.000 2.175 211 M HA -0.173 4.308 4.480 0.002 0.000 0.264 211 M C 1.960 178.283 176.300 0.038 0.000 1.063 211 M CA 1.166 56.534 55.300 0.113 0.000 1.119 211 M CB -0.977 31.687 32.600 0.108 0.000 1.377 211 M HN -0.303 nan 8.290 nan 0.000 0.415 212 V N 0.478 120.407 119.914 0.025 0.000 2.392 212 V HA -0.269 3.853 4.120 0.002 0.000 0.249 212 V C 1.204 177.277 176.094 -0.035 0.000 1.059 212 V CA 1.785 64.044 62.300 -0.069 0.000 1.051 212 V CB -0.616 31.183 31.823 -0.041 0.000 0.658 212 V HN 0.400 nan 8.190 nan 0.000 0.455 213 D N -0.440 119.980 120.400 0.034 0.000 2.319 213 D HA 0.041 4.682 4.640 0.002 0.000 0.230 213 D C 0.552 176.874 176.300 0.036 0.000 1.094 213 D CA 0.071 54.097 54.000 0.044 0.000 0.856 213 D CB -0.360 40.498 40.800 0.097 0.000 0.915 213 D HN 0.399 nan 8.370 nan 0.000 0.517 214 D N 0.717 121.129 120.400 0.019 0.000 2.531 214 D HA -0.056 4.586 4.640 0.002 0.000 0.239 214 D C 1.069 177.364 176.300 -0.009 0.000 1.144 214 D CA 0.370 54.371 54.000 0.001 0.000 0.869 214 D CB 0.666 41.458 40.800 -0.013 0.000 1.160 214 D HN 0.023 nan 8.370 nan 0.000 0.484 215 R N 2.360 122.856 120.500 -0.007 0.000 2.308 215 R HA 0.062 4.403 4.340 0.002 0.000 0.202 215 R C 1.230 177.524 176.300 -0.010 0.000 0.898 215 R CA 0.278 56.374 56.100 -0.006 0.000 1.046 215 R CB 0.511 30.813 30.300 0.003 0.000 1.026 215 R HN 0.410 nan 8.270 nan 0.000 0.512 216 V N -3.366 116.539 119.914 -0.015 0.000 3.271 216 V HA 0.470 4.591 4.120 0.002 0.000 0.327 216 V C 0.896 176.976 176.094 -0.023 0.000 1.389 216 V CA 0.316 62.607 62.300 -0.015 0.000 1.156 216 V CB 0.820 32.634 31.823 -0.015 0.000 1.103 216 V HN 0.065 nan 8.190 nan 0.000 0.453 217 A N 0.350 123.153 122.820 -0.028 0.000 2.465 217 A HA 0.606 4.927 4.320 0.002 0.000 0.255 217 A C 1.938 179.499 177.584 -0.037 0.000 1.274 217 A CA 0.581 52.597 52.037 -0.035 0.000 0.920 217 A CB -0.274 18.702 19.000 -0.040 0.000 1.033 217 A HN 0.646 nan 8.150 nan 0.000 0.516 218 G N 1.694 110.475 108.800 -0.032 0.000 2.476 218 G HA2 -0.191 3.771 3.960 0.002 0.000 0.218 218 G HA3 -0.191 3.771 3.960 0.002 0.000 0.218 218 G C -0.441 174.437 174.900 -0.037 0.000 1.164 218 G CA 1.405 46.484 45.100 -0.034 0.000 0.768 218 G HN 0.504 nan 8.290 nan 0.000 0.560 219 P HA 0.169 nan 4.420 nan 0.000 0.245 219 P C 1.025 178.302 177.300 -0.037 0.000 1.212 219 P CA 0.361 63.443 63.100 -0.031 0.000 0.774 219 P CB 0.170 31.857 31.700 -0.022 0.000 0.999 220 L N -1.667 119.530 121.223 -0.042 0.000 2.600 220 L HA 0.258 4.599 4.340 0.002 0.000 0.179 220 L C 2.119 178.955 176.870 -0.057 0.000 1.609 220 L CA -0.547 54.265 54.840 -0.047 0.000 3.107 220 L CB -0.846 41.185 42.059 -0.047 0.000 2.940 220 L HN -0.300 nan 8.230 nan 0.000 0.916 221 I N -0.140 120.395 120.570 -0.058 0.000 2.361 221 I HA -0.217 3.954 4.170 0.002 0.000 0.251 221 I C 2.679 178.743 176.117 -0.088 0.000 1.133 221 I CA 1.160 62.419 61.300 -0.067 0.000 1.413 221 I CB -0.312 37.660 38.000 -0.047 0.000 1.073 221 I HN 0.394 nan 8.210 nan 0.000 0.424 222 R N 0.625 121.079 120.500 -0.078 0.000 2.159 222 R HA -0.150 4.191 4.340 0.002 0.000 0.237 222 R C 2.472 178.717 176.300 -0.092 0.000 1.131 222 R CA 1.689 57.737 56.100 -0.086 0.000 0.982 222 R CB -0.375 29.882 30.300 -0.072 0.000 0.868 222 R HN 0.467 nan 8.270 nan 0.000 0.453 223 S N -0.016 115.635 115.700 -0.081 0.000 2.481 223 S HA -0.055 4.416 4.470 0.002 0.000 0.231 223 S C 1.670 176.211 174.600 -0.099 0.000 0.996 223 S CA 0.916 59.069 58.200 -0.078 0.000 0.942 223 S CB 0.142 63.306 63.200 -0.061 0.000 0.768 223 S HN 0.237 nan 8.310 nan 0.000 0.520 224 V N -1.929 117.910 119.914 -0.125 0.000 3.346 224 V HA 0.548 4.669 4.120 0.002 0.000 0.309 224 V C 0.081 176.023 176.094 -0.254 0.000 1.457 224 V CA -0.742 61.461 62.300 -0.162 0.000 1.069 224 V CB -0.368 31.372 31.823 -0.138 0.000 0.944 224 V HN 0.337 nan 8.190 nan 0.000 0.449 225 L N 3.507 124.578 121.223 -0.253 0.000 2.360 225 L HA 0.609 4.951 4.340 0.002 0.000 0.276 225 L C -2.138 174.480 176.870 -0.419 0.000 1.121 225 L CA -1.191 53.424 54.840 -0.374 0.000 0.845 225 L CB 0.482 42.405 42.059 -0.225 0.000 1.143 225 L HN 0.125 nan 8.230 nan 0.000 0.452 226 P HA 0.224 nan 4.420 nan 0.000 0.272 226 P C -1.014 176.152 177.300 -0.223 0.000 1.223 226 P CA -0.427 62.365 63.100 -0.513 0.000 0.784 226 P CB 0.533 31.790 31.700 -0.738 0.000 0.923 227 A N 1.762 124.535 122.820 -0.079 0.000 2.565 227 A HA 0.386 4.707 4.320 0.002 0.000 0.237 227 A C 1.513 179.189 177.584 0.152 0.000 1.053 227 A CA 0.854 52.904 52.037 0.022 0.000 0.755 227 A CB -1.414 17.592 19.000 0.010 0.000 0.980 227 A HN 0.920 nan 8.150 nan 0.000 0.506 228 G N 0.413 109.302 108.800 0.148 0.000 2.195 228 G HA2 -0.233 3.729 3.960 0.002 0.000 0.246 228 G HA3 -0.233 3.729 3.960 0.002 0.000 0.246 228 G C -0.094 174.942 174.900 0.226 0.000 0.984 228 G CA 0.336 45.535 45.100 0.165 0.000 0.633 228 G HN 0.771 nan 8.290 nan 0.000 0.525 229 W N 0.205 121.473 121.300 -0.052 0.000 2.375 229 W HA 0.741 5.402 4.660 0.002 0.000 0.336 229 W C 0.501 177.032 176.519 0.020 0.000 1.160 229 W CA -1.460 55.859 57.345 -0.044 0.000 1.266 229 W CB 0.322 29.706 29.460 -0.128 0.000 1.195 229 W HN 0.101 nan 8.180 nan 0.000 0.599 230 F N 3.818 123.832 119.950 0.105 0.000 2.399 230 F HA 0.525 5.053 4.527 0.002 0.000 0.342 230 F C -0.506 175.358 175.800 0.107 0.000 1.106 230 F CA -0.563 57.479 58.000 0.070 0.000 1.196 230 F CB 0.389 39.398 39.000 0.015 0.000 1.163 230 F HN 0.129 nan 8.300 nan 0.000 0.547 231 I N 4.693 124.822 120.570 -0.736 0.000 2.722 231 I HA 0.736 4.908 4.170 0.002 0.000 0.295 231 I C -1.733 173.911 176.117 -0.787 0.000 1.161 231 I CA -0.436 60.560 61.300 -0.506 0.000 1.032 231 I CB 1.951 39.833 38.000 -0.196 0.000 1.244 231 I HN 0.750 nan 8.210 nan 0.000 0.421 232 A N 4.984 127.603 122.820 -0.336 0.000 2.427 232 A HA 0.850 5.172 4.320 0.002 0.000 0.298 232 A C -1.855 175.720 177.584 -0.015 0.000 1.036 232 A CA -0.340 51.609 52.037 -0.147 0.000 0.701 232 A CB 1.094 20.129 19.000 0.059 0.000 1.250 232 A HN 0.765 nan 8.150 nan 0.000 0.412 233 D N 0.528 120.919 120.400 -0.016 0.000 2.643 233 D HA 0.729 5.370 4.640 0.002 0.000 0.283 233 D C -0.969 175.330 176.300 -0.002 0.000 1.242 233 D CA -0.580 53.417 54.000 -0.005 0.000 0.863 233 D CB 1.179 41.963 40.800 -0.027 0.000 1.382 233 D HN 0.409 nan 8.370 nan 0.000 0.444 234 K N -0.520 119.873 120.400 -0.012 0.000 2.535 234 K HA 0.616 4.937 4.320 0.002 0.000 0.251 234 K C -1.168 175.412 176.600 -0.033 0.000 0.942 234 K CA -0.316 55.959 56.287 -0.020 0.000 0.798 234 K CB 1.732 34.224 32.500 -0.013 0.000 1.267 234 K HN 0.702 nan 8.250 nan 0.000 0.434 235 T N -0.401 114.132 114.554 -0.034 0.000 2.937 235 T HA 0.913 5.265 4.350 0.002 0.000 0.283 235 T C 0.117 174.812 174.700 -0.009 0.000 1.012 235 T CA -0.730 61.350 62.100 -0.033 0.000 0.997 235 T CB 1.728 70.574 68.868 -0.037 0.000 1.136 235 T HN 0.631 nan 8.240 nan 0.000 0.551 236 G N -0.974 107.833 108.800 0.012 0.000 2.718 236 G HA2 0.722 4.684 3.960 0.002 0.000 0.295 236 G HA3 0.722 4.684 3.960 0.002 0.000 0.295 236 G C -1.600 173.319 174.900 0.031 0.000 1.421 236 G CA -0.626 44.498 45.100 0.040 0.000 0.902 236 G HN 1.080 nan 8.290 nan 0.000 0.501 237 A N -0.223 122.597 122.820 -0.000 0.000 2.449 237 A HA 1.011 5.333 4.320 0.002 0.000 0.302 237 A C 0.127 177.710 177.584 -0.001 0.000 1.048 237 A CA -0.013 52.019 52.037 -0.008 0.000 0.708 237 A CB 1.966 20.928 19.000 -0.063 0.000 1.274 237 A HN 1.944 nan 8.150 nan 0.000 0.410 241 R N -0.035 120.489 120.500 0.039 0.000 3.641 241 R HA -0.265 4.076 4.340 0.002 0.000 0.286 241 R C 0.719 177.048 176.300 0.048 0.000 1.153 241 R CA 0.982 57.104 56.100 0.038 0.000 0.775 241 R CB -1.867 28.451 30.300 0.030 0.000 1.215 241 R HN 1.035 nan 8.270 nan 0.000 0.474 242 G N -1.915 106.915 108.800 0.051 0.000 2.179 242 G HA2 -0.316 3.646 3.960 0.002 0.000 0.260 242 G HA3 -0.316 3.646 3.960 0.002 0.000 0.260 242 G C 0.318 175.265 174.900 0.078 0.000 0.977 242 G CA 0.237 45.373 45.100 0.060 0.000 0.641 242 G HN 0.920 nan 8.290 nan 0.000 0.533 243 A N -0.306 122.565 122.820 0.084 0.000 2.511 243 A HA 0.716 5.037 4.320 0.002 0.000 0.242 243 A C 0.589 178.238 177.584 0.109 0.000 1.069 243 A CA 1.505 53.612 52.037 0.117 0.000 0.763 243 A CB 0.393 19.458 19.000 0.108 0.000 1.001 243 A HN 1.312 nan 8.150 nan 0.000 0.498 244 R N 0.484 121.068 120.500 0.140 0.000 2.629 244 R HA 0.629 4.971 4.340 0.002 0.000 0.266 244 R C -0.506 175.870 176.300 0.126 0.000 1.051 244 R CA 0.532 56.693 56.100 0.101 0.000 0.895 244 R CB 1.751 32.087 30.300 0.059 0.000 1.246 244 R HN 1.505 nan 8.270 nan 0.000 0.459 245 G N 2.081 110.921 108.800 0.067 0.000 2.646 245 G HA2 0.596 4.558 3.960 0.002 0.000 0.291 245 G HA3 0.596 4.558 3.960 0.002 0.000 0.291 245 G C -1.871 172.940 174.900 -0.147 0.000 1.445 245 G CA -0.514 44.549 45.100 -0.061 0.000 0.814 245 G HN 0.634 nan 8.290 nan 0.000 0.495 246 I N 0.284 120.676 120.570 -0.298 0.000 2.752 246 I HA 0.664 4.835 4.170 0.002 0.000 0.295 246 I C -0.941 175.015 176.117 -0.269 0.000 1.219 246 I CA -1.183 59.993 61.300 -0.207 0.000 1.030 246 I CB 2.248 40.173 38.000 -0.124 0.000 1.259 246 I HN 0.645 nan 8.210 nan 0.000 0.423 247 V N 4.101 123.921 119.914 -0.156 0.000 2.555 247 V HA 1.045 5.166 4.120 0.002 0.000 0.302 247 V C -0.503 175.575 176.094 -0.026 0.000 1.038 247 V CA -0.105 62.137 62.300 -0.097 0.000 0.887 247 V CB 1.122 32.920 31.823 -0.041 0.000 0.991 247 V HN 0.984 nan 8.190 nan 0.000 0.434 248 A N 4.353 127.179 122.820 0.011 0.000 2.594 248 A HA 0.893 5.214 4.320 0.002 0.000 0.295 248 A C -1.659 175.993 177.584 0.114 0.000 1.071 248 A CA -0.658 51.411 52.037 0.054 0.000 0.685 248 A CB 1.802 20.828 19.000 0.044 0.000 1.285 248 A HN 0.951 nan 8.150 nan 0.000 0.405 249 L N 1.736 123.060 121.223 0.167 0.000 2.322 249 L HA 0.827 5.168 4.340 0.002 0.000 0.281 249 L C -0.209 176.871 176.870 0.349 0.000 1.014 249 L CA -0.181 54.812 54.840 0.256 0.000 0.815 249 L CB 1.428 43.666 42.059 0.300 0.000 1.247 249 L HN 0.816 nan 8.230 nan 0.000 0.421 250 L N 0.430 121.884 121.223 0.385 0.000 2.479 250 L HA 1.141 5.482 4.340 0.002 0.000 0.255 250 L C -0.532 176.580 176.870 0.403 0.000 1.026 250 L CA -0.480 54.620 54.840 0.434 0.000 0.842 250 L CB 2.437 44.702 42.059 0.344 0.000 1.444 250 L HN 0.617 nan 8.230 nan 0.000 0.409 251 G N 0.139 109.091 108.800 0.253 0.000 2.368 251 G HA2 0.532 4.493 3.960 0.002 0.000 0.293 251 G HA3 0.532 4.493 3.960 0.002 0.000 0.293 251 G C -3.449 170.965 174.900 -0.809 0.000 1.467 251 G CA -0.639 44.334 45.100 -0.211 0.000 0.804 251 G HN 0.542 nan 8.290 nan 0.000 0.535 255 N N 1.000 119.661 118.700 -0.065 0.000 2.721 255 N HA -0.216 4.525 4.740 0.002 0.000 0.249 255 N C -1.327 174.195 175.510 0.019 0.000 1.072 255 N CA 1.077 54.172 53.050 0.075 0.000 0.710 255 N CB -0.416 38.120 38.487 0.081 0.000 0.993 255 N HN 0.340 nan 8.380 nan 0.000 0.547 256 K N 0.101 120.447 120.400 -0.089 0.000 2.482 256 K HA 0.539 4.860 4.320 0.002 0.000 0.251 256 K C -0.521 175.923 176.600 -0.260 0.000 0.936 256 K CA -0.420 55.715 56.287 -0.253 0.000 0.791 256 K CB 1.782 34.172 32.500 -0.184 0.000 1.213 256 K HN 0.225 nan 8.250 nan 0.000 0.428 257 A N 1.861 124.370 122.820 -0.518 0.000 2.520 257 A HA 0.013 4.334 4.320 0.002 0.000 0.245 257 A C 0.694 178.247 177.584 -0.052 0.000 1.072 257 A CA 0.388 52.301 52.037 -0.206 0.000 0.761 257 A CB 0.181 19.005 19.000 -0.293 0.000 1.004 257 A HN 1.029 nan 8.150 nan 0.000 0.499 258 E N 1.712 121.975 120.200 0.106 0.000 2.399 258 E HA 0.126 4.477 4.350 0.002 0.000 0.206 258 E C 0.300 176.981 176.600 0.134 0.000 0.812 258 E CA 0.075 56.553 56.400 0.129 0.000 1.138 258 E CB 0.444 30.290 29.700 0.244 0.000 1.140 258 E HN 0.765 nan 8.360 nan 0.000 0.536 259 R N 0.321 120.961 120.500 0.233 0.000 2.771 259 R HA 0.500 4.841 4.340 0.002 0.000 0.274 259 R C -0.998 175.409 176.300 0.177 0.000 0.987 259 R CA -0.758 55.430 56.100 0.146 0.000 0.908 259 R CB 2.037 32.378 30.300 0.069 0.000 1.213 259 R HN -0.006 nan 8.270 nan 0.000 0.468 260 I N 1.778 122.413 120.570 0.107 0.000 2.365 260 I HA 0.291 4.463 4.170 0.002 0.000 0.291 260 I C -0.439 175.733 176.117 0.090 0.000 1.004 260 I CA -0.718 60.643 61.300 0.102 0.000 1.311 260 I CB 1.689 39.731 38.000 0.069 0.000 1.401 260 I HN 0.133 nan 8.210 nan 0.000 0.491 261 V N 7.269 127.238 119.914 0.093 0.000 2.487 261 V HA 0.422 4.543 4.120 0.002 0.000 0.298 261 V C -0.310 175.782 176.094 -0.004 0.000 1.028 261 V CA -0.635 61.702 62.300 0.061 0.000 0.860 261 V CB 2.156 34.040 31.823 0.102 0.000 0.991 261 V HN 0.371 nan 8.190 nan 0.000 0.427 262 V N 6.576 126.465 119.914 -0.042 0.000 2.487 262 V HA 0.588 4.709 4.120 0.002 0.000 0.298 262 V C -0.473 175.500 176.094 -0.201 0.000 1.028 262 V CA -0.392 61.818 62.300 -0.150 0.000 0.860 262 V CB 1.867 33.638 31.823 -0.086 0.000 0.991 262 V HN 0.710 nan 8.190 nan 0.000 0.427 263 I N 5.251 125.616 120.570 -0.342 0.000 2.478 263 I HA 0.510 4.681 4.170 0.002 0.000 0.287 263 I C -1.366 174.471 176.117 -0.466 0.000 1.042 263 I CA -0.480 60.646 61.300 -0.291 0.000 1.067 263 I CB 1.860 39.762 38.000 -0.164 0.000 1.233 263 I HN 0.455 nan 8.210 nan 0.000 0.431 264 Y N 5.762 125.885 120.300 -0.294 0.000 2.524 264 Y HA 0.676 5.228 4.550 0.002 0.000 0.344 264 Y C -0.501 175.257 175.900 -0.237 0.000 1.012 264 Y CA -0.843 57.062 58.100 -0.324 0.000 1.068 264 Y CB 2.208 40.289 38.460 -0.632 0.000 1.249 264 Y HN 0.338 nan 8.280 nan 0.000 0.468 265 L N 4.252 125.595 121.223 0.201 0.000 2.408 265 L HA 0.723 5.064 4.340 0.002 0.000 0.268 265 L C -1.062 176.019 176.870 0.351 0.000 0.986 265 L CA -0.727 54.264 54.840 0.253 0.000 0.820 265 L CB 2.010 44.156 42.059 0.145 0.000 1.303 265 L HN 0.912 nan 8.230 nan 0.000 0.411 266 R N 1.429 122.148 120.500 0.365 0.000 2.817 266 R HA 0.432 4.774 4.340 0.002 0.000 0.268 266 R C -0.926 175.455 176.300 0.135 0.000 1.027 266 R CA -0.647 55.587 56.100 0.223 0.000 0.928 266 R CB 1.113 31.514 30.300 0.168 0.000 1.228 266 R HN 0.513 nan 8.270 nan 0.000 0.469 267 D N -0.152 120.293 120.400 0.076 0.000 2.705 267 D HA -0.157 4.484 4.640 0.002 0.000 0.240 267 D C -1.427 174.908 176.300 0.058 0.000 1.137 267 D CA 1.976 56.005 54.000 0.048 0.000 0.677 267 D CB -0.531 40.285 40.800 0.025 0.000 1.049 267 D HN 0.717 nan 8.370 nan 0.000 0.427 268 T N -0.541 114.050 114.554 0.061 0.000 2.916 268 T HA 0.633 4.985 4.350 0.002 0.000 0.298 268 T C -2.316 172.410 174.700 0.044 0.000 1.031 268 T CA -1.222 60.911 62.100 0.054 0.000 0.993 268 T CB 2.005 70.911 68.868 0.063 0.000 1.045 268 T HN -0.116 nan 8.240 nan 0.000 0.454 269 P HA 0.307 nan 4.420 nan 0.000 0.257 269 P C 0.326 177.644 177.300 0.030 0.000 1.281 269 P CA -0.170 62.948 63.100 0.031 0.000 0.826 269 P CB -0.140 31.575 31.700 0.026 0.000 1.237 270 A N 1.085 123.924 122.820 0.032 0.000 2.406 270 A HA 0.385 4.707 4.320 0.002 0.000 0.243 270 A C 0.914 178.515 177.584 0.027 0.000 1.082 270 A CA -0.050 52.003 52.037 0.028 0.000 0.786 270 A CB -0.134 18.883 19.000 0.028 0.000 1.029 270 A HN 0.325 nan 8.150 nan 0.000 0.495 271 S N 1.276 116.990 115.700 0.023 0.000 2.589 271 S HA 0.168 4.640 4.470 0.002 0.000 0.265 271 S C 1.096 175.710 174.600 0.022 0.000 1.342 271 S CA 0.427 58.640 58.200 0.022 0.000 1.005 271 S CB 0.197 63.408 63.200 0.018 0.000 0.909 271 S HN 0.874 nan 8.310 nan 0.000 0.555 272 M N 2.085 121.699 119.600 0.023 0.000 2.080 272 M HA -0.022 4.459 4.480 0.002 0.000 0.260 272 M C 2.114 178.423 176.300 0.014 0.000 1.068 272 M CA 2.243 57.555 55.300 0.021 0.000 1.109 272 M CB -1.687 30.927 32.600 0.024 0.000 1.342 272 M HN 0.932 nan 8.290 nan 0.000 0.405 273 A N -0.375 122.452 122.820 0.012 0.000 1.883 273 A HA -0.228 4.093 4.320 0.002 0.000 0.217 273 A C 2.061 179.648 177.584 0.004 0.000 1.186 273 A CA 2.175 54.216 52.037 0.006 0.000 0.624 273 A CB -0.974 18.029 19.000 0.006 0.000 0.822 273 A HN 0.701 nan 8.150 nan 0.000 0.444 274 E N -0.650 119.555 120.200 0.008 0.000 2.077 274 E HA -0.197 4.155 4.350 0.002 0.000 0.193 274 E C 2.346 178.951 176.600 0.008 0.000 0.989 274 E CA 1.249 57.653 56.400 0.007 0.000 0.800 274 E CB -0.163 29.544 29.700 0.011 0.000 0.746 274 E HN 0.564 nan 8.360 nan 0.000 0.452 275 R N 0.764 121.272 120.500 0.014 0.000 2.083 275 R HA -0.108 4.233 4.340 0.002 0.000 0.237 275 R C 2.160 178.464 176.300 0.006 0.000 1.137 275 R CA 1.461 57.571 56.100 0.017 0.000 0.951 275 R CB -0.229 30.087 30.300 0.027 0.000 0.851 275 R HN 0.114 nan 8.270 nan 0.000 0.434 276 N N 0.844 119.544 118.700 0.001 0.000 2.084 276 N HA -0.174 4.567 4.740 0.002 0.000 0.190 276 N C 1.765 177.265 175.510 -0.016 0.000 1.030 276 N CA 1.361 54.405 53.050 -0.009 0.000 0.849 276 N CB -0.245 38.236 38.487 -0.010 0.000 1.012 276 N HN 0.346 nan 8.380 nan 0.000 0.423 277 Q N 0.312 120.105 119.800 -0.013 0.000 2.135 277 Q HA -0.102 4.240 4.340 0.002 0.000 0.204 277 Q C 1.912 177.899 176.000 -0.021 0.000 0.981 277 Q CA 1.033 56.825 55.803 -0.018 0.000 0.856 277 Q CB 0.005 28.735 28.738 -0.013 0.000 0.902 277 Q HN 0.409 nan 8.270 nan 0.000 0.425 278 Q N 0.198 119.988 119.800 -0.015 0.000 2.083 278 Q HA -0.085 4.256 4.340 0.002 0.000 0.198 278 Q C 2.168 178.151 176.000 -0.028 0.000 0.969 278 Q CA 1.020 56.811 55.803 -0.019 0.000 0.838 278 Q CB -0.078 28.655 28.738 -0.009 0.000 0.900 278 Q HN 0.478 nan 8.270 nan 0.000 0.436 279 I N 0.813 121.368 120.570 -0.026 0.000 2.226 279 I HA -0.259 3.912 4.170 0.002 0.000 0.245 279 I C 2.386 178.479 176.117 -0.041 0.000 1.100 279 I CA 1.012 62.290 61.300 -0.037 0.000 1.374 279 I CB -0.406 37.571 38.000 -0.038 0.000 1.057 279 I HN 0.068 nan 8.210 nan 0.000 0.413 280 A N 0.889 123.686 122.820 -0.039 0.000 1.902 280 A HA -0.149 4.172 4.320 0.002 0.000 0.217 280 A C 2.430 179.987 177.584 -0.045 0.000 1.181 280 A CA 1.939 53.949 52.037 -0.046 0.000 0.623 280 A CB -1.418 17.555 19.000 -0.045 0.000 0.818 280 A HN 0.469 nan 8.150 nan 0.000 0.443 281 G N -0.165 108.612 108.800 -0.039 0.000 2.422 281 G HA2 -0.158 3.803 3.960 0.002 0.000 0.218 281 G HA3 -0.158 3.803 3.960 0.002 0.000 0.218 281 G C 1.500 176.379 174.900 -0.034 0.000 1.146 281 G CA 1.100 46.178 45.100 -0.036 0.000 0.769 281 G HN 0.492 nan 8.290 nan 0.000 0.547 282 I N 1.135 121.680 120.570 -0.041 0.000 2.252 282 I HA -0.030 4.141 4.170 0.002 0.000 0.245 282 I C 3.063 179.171 176.117 -0.016 0.000 1.102 282 I CA 0.892 62.166 61.300 -0.043 0.000 1.385 282 I CB -0.365 37.599 38.000 -0.060 0.000 1.064 282 I HN 0.227 nan 8.210 nan 0.000 0.414 283 G N 0.576 109.363 108.800 -0.021 0.000 2.418 283 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 283 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 283 G C 1.857 176.749 174.900 -0.013 0.000 1.158 283 G CA 0.838 45.934 45.100 -0.007 0.000 0.771 283 G HN 0.484 nan 8.290 nan 0.000 0.545 284 A N 1.057 123.855 122.820 -0.036 0.000 1.933 284 A HA 0.301 4.622 4.320 0.002 0.000 0.218 284 A C 2.787 180.376 177.584 0.008 0.000 1.175 284 A CA 2.145 54.152 52.037 -0.050 0.000 0.628 284 A CB -0.665 18.300 19.000 -0.057 0.000 0.814 284 A HN 0.756 nan 8.150 nan 0.000 0.444 285 A N -0.319 122.528 122.820 0.045 0.000 1.930 285 A HA 0.016 4.337 4.320 0.002 0.000 0.217 285 A C 2.133 179.837 177.584 0.200 0.000 1.175 285 A CA 1.371 53.487 52.037 0.133 0.000 0.627 285 A CB -0.539 18.498 19.000 0.061 0.000 0.815 285 A HN 0.461 nan 8.150 nan 0.000 0.443 286 L N -0.710 120.602 121.223 0.149 0.000 2.083 286 L HA -0.160 4.182 4.340 0.002 0.000 0.209 286 L C 2.424 179.524 176.870 0.382 0.000 1.083 286 L CA 1.154 56.135 54.840 0.234 0.000 0.752 286 L CB -0.416 41.773 42.059 0.216 0.000 0.899 286 L HN 0.374 nan 8.230 nan 0.000 0.433 287 I N -0.424 120.280 120.570 0.224 0.000 2.233 287 I HA -0.245 3.926 4.170 0.002 0.000 0.243 287 I C 2.598 178.777 176.117 0.103 0.000 1.093 287 I CA 1.031 62.386 61.300 0.092 0.000 1.380 287 I CB -0.135 37.689 38.000 -0.293 0.000 1.067 287 I HN 0.230 nan 8.210 nan 0.000 0.413 288 E N 0.710 120.932 120.200 0.038 0.000 2.153 288 E HA -0.226 4.125 4.350 0.002 0.000 0.194 288 E C 1.532 178.051 176.600 -0.136 0.000 0.988 288 E CA 1.572 57.927 56.400 -0.075 0.000 0.811 288 E CB -0.072 29.551 29.700 -0.128 0.000 0.746 288 E HN 0.501 nan 8.360 nan 0.000 0.466 289 H N -1.039 118.122 119.070 0.151 0.000 2.488 289 H HA 0.024 4.581 4.556 0.002 0.000 0.294 289 H C 0.610 176.066 175.328 0.214 0.000 1.088 289 H CA -0.224 55.911 56.048 0.145 0.000 1.086 289 H CB -0.357 29.452 29.762 0.079 0.000 1.569 289 H HN 0.399 nan 8.280 nan 0.000 0.548 290 W N 1.695 123.079 121.300 0.140 0.000 2.321 290 W HA -0.166 4.495 4.660 0.002 0.000 0.306 290 W C 0.392 176.983 176.519 0.121 0.000 1.217 290 W CA 1.283 58.727 57.345 0.165 0.000 1.257 290 W CB 0.398 30.015 29.460 0.261 0.000 1.145 290 W HN 0.263 nan 8.180 nan 0.000 0.509 291 Q N 0.052 120.004 119.800 0.253 0.000 2.157 291 Q HA 0.199 4.540 4.340 0.002 0.000 0.229 291 Q C -0.182 175.869 176.000 0.086 0.000 0.827 291 Q CA 0.210 56.081 55.803 0.114 0.000 1.055 291 Q CB 1.066 29.898 28.738 0.156 0.000 1.157 291 Q HN 0.289 nan 8.270 nan 0.000 0.482 292 R N 0.000 120.568 120.500 0.113 0.000 2.786 292 R HA 0.000 4.341 4.340 0.002 0.000 0.208 292 R CA 0.000 56.173 56.100 0.121 0.000 0.921 292 R CB 0.000 30.421 30.300 0.202 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535