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 2h0r_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTLIVVDMQ NDFISPLGSL TVPKGEELIN PISDLMQDAD RDWHRIVVTR DATA SEQUENCE DWHPSRHISF AKNHKDKEPY STYTYHSPRP GDDSTQEGIL WPVHCVKNTW DATA SEQUENCE GSQLVDQIMD QVVTKHIKIV DKGFLTDREY YSAFHDIWNF HKTDMNKYLE DATA SEQUENCE KHHTDEVYIV GVALEYCVKA TAISAAELGY KTTVLLDYTR PISDDPEVIN DATA SEQUENCE KVKEELKAHN INVVDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.452 176.300 0.253 0.000 1.140 1 M CA 0.000 55.402 55.300 0.170 0.000 0.988 1 M CB 0.000 32.716 32.600 0.194 0.000 1.302 2 K N 0.796 121.383 120.400 0.313 0.000 2.164 2 K HA 0.823 5.143 4.320 0.000 0.000 0.258 2 K C -0.736 176.125 176.600 0.436 0.000 0.951 2 K CA -0.153 56.395 56.287 0.433 0.000 0.844 2 K CB 1.722 34.512 32.500 0.483 0.000 1.099 2 K HN 0.606 nan 8.250 nan 0.000 0.435 3 T N 2.243 117.007 114.554 0.350 0.000 2.928 3 T HA 0.351 4.701 4.350 0.000 0.000 0.296 3 T C -1.535 173.078 174.700 -0.146 0.000 1.000 3 T CA -0.675 61.474 62.100 0.081 0.000 0.989 3 T CB 0.819 69.705 68.868 0.030 0.000 1.005 3 T HN 0.314 nan 8.240 nan 0.000 0.442 4 L N 5.123 125.963 121.223 -0.638 0.000 2.275 4 L HA 0.656 4.996 4.340 0.000 0.000 0.288 4 L C -1.015 175.587 176.870 -0.447 0.000 1.046 4 L CA -0.269 54.083 54.840 -0.813 0.000 0.805 4 L CB 0.300 41.382 42.059 -1.629 0.000 1.193 4 L HN 0.621 nan 8.230 nan 0.000 0.426 5 I N 6.035 126.436 120.570 -0.282 0.000 2.339 5 I HA 0.332 4.502 4.170 0.000 0.000 0.290 5 I C -0.695 175.307 176.117 -0.192 0.000 0.994 5 I CA -0.811 60.356 61.300 -0.222 0.000 1.191 5 I CB 1.624 39.524 38.000 -0.167 0.000 1.343 5 I HN 0.281 nan 8.210 nan 0.000 0.458 6 V N 7.362 127.159 119.914 -0.196 0.000 2.370 6 V HA 0.321 4.441 4.120 0.000 0.000 0.279 6 V C 0.064 176.077 176.094 -0.136 0.000 1.029 6 V CA -0.684 61.527 62.300 -0.149 0.000 0.870 6 V CB 1.602 33.339 31.823 -0.144 0.000 0.984 6 V HN 0.382 nan 8.190 nan 0.000 0.451 7 V N 4.035 123.882 119.914 -0.111 0.000 2.357 7 V HA 0.396 4.516 4.120 0.000 0.000 0.284 7 V C -0.023 175.993 176.094 -0.129 0.000 1.018 7 V CA -0.418 61.810 62.300 -0.119 0.000 0.841 7 V CB 0.956 32.716 31.823 -0.106 0.000 0.991 7 V HN 1.017 nan 8.190 nan 0.000 0.437 8 D N 3.687 124.020 120.400 -0.113 0.000 2.699 8 D HA -0.155 4.485 4.640 0.000 0.000 0.239 8 D C 0.196 176.482 176.300 -0.022 0.000 1.136 8 D CA 0.719 54.675 54.000 -0.074 0.000 0.668 8 D CB -0.345 40.309 40.800 -0.244 0.000 1.060 8 D HN 0.326 nan 8.370 nan 0.000 0.429 9 M N 0.854 120.436 119.600 -0.029 0.000 3.011 9 M HA 0.164 4.644 4.480 0.000 0.000 0.292 9 M C 0.331 176.628 176.300 -0.005 0.000 1.440 9 M CA 0.697 55.989 55.300 -0.013 0.000 1.552 9 M CB -0.090 32.488 32.600 -0.036 0.000 1.187 9 M HN 0.054 nan 8.290 nan 0.000 0.520 10 Q N 0.379 120.215 119.800 0.060 0.000 2.397 10 Q HA 0.374 4.714 4.340 0.000 0.000 0.275 10 Q C 0.627 176.545 176.000 -0.137 0.000 1.090 10 Q CA -0.858 54.928 55.803 -0.029 0.000 0.809 10 Q CB 2.041 30.811 28.738 0.052 0.000 1.362 10 Q HN 0.403 nan 8.270 nan 0.000 0.431 11 N N 0.970 119.436 118.700 -0.390 0.000 2.091 11 N HA -0.199 4.541 4.740 0.000 0.000 0.193 11 N C 0.584 175.850 175.510 -0.407 0.000 1.021 11 N CA 1.481 54.149 53.050 -0.637 0.000 0.862 11 N CB 0.074 37.523 38.487 -1.730 0.000 1.018 11 N HN 0.584 nan 8.380 nan 0.000 0.429 12 D N -0.843 119.313 120.400 -0.407 0.000 2.348 12 D HA -0.024 4.616 4.640 0.000 0.000 0.216 12 D C 1.080 177.180 176.300 -0.333 0.000 0.970 12 D CA 0.396 54.204 54.000 -0.319 0.000 0.889 12 D CB 0.107 40.676 40.800 -0.384 0.000 0.912 12 D HN 0.197 nan 8.370 nan 0.000 0.524 13 F N -0.281 119.611 119.950 -0.096 0.000 2.453 13 F HA 0.093 4.620 4.527 0.000 0.000 0.284 13 F C 2.140 177.911 175.800 -0.049 0.000 1.065 13 F CA -0.020 57.928 58.000 -0.088 0.000 1.411 13 F CB 0.030 38.961 39.000 -0.115 0.000 1.131 13 F HN -0.112 nan 8.300 nan 0.000 0.582 14 I N -1.230 119.423 120.570 0.138 0.000 2.556 14 I HA 0.012 4.182 4.170 0.000 0.000 0.251 14 I C 1.143 177.306 176.117 0.076 0.000 1.105 14 I CA 0.595 61.945 61.300 0.083 0.000 1.436 14 I CB -1.181 36.846 38.000 0.045 0.000 1.139 14 I HN -0.081 nan 8.210 nan 0.000 0.438 15 S N 2.094 117.842 115.700 0.080 0.000 2.549 15 S HA 0.146 4.616 4.470 0.000 0.000 0.279 15 S C -1.418 173.274 174.600 0.155 0.000 1.321 15 S CA -1.065 57.225 58.200 0.151 0.000 1.054 15 S CB 1.159 64.541 63.200 0.304 0.000 0.899 15 S HN -0.095 nan 8.310 nan 0.000 0.497 16 P HA -0.071 nan 4.420 nan 0.000 0.217 16 P C 0.870 178.234 177.300 0.107 0.000 1.148 16 P CA 1.134 64.293 63.100 0.097 0.000 0.828 16 P CB 0.043 31.784 31.700 0.069 0.000 0.783 17 L N -2.006 119.305 121.223 0.146 0.000 2.599 17 L HA 0.121 4.461 4.340 0.000 0.000 0.230 17 L C 1.408 178.413 176.870 0.226 0.000 1.141 17 L CA -0.353 54.549 54.840 0.102 0.000 0.877 17 L CB -0.907 41.120 42.059 -0.052 0.000 1.009 17 L HN -0.029 nan 8.230 nan 0.000 0.447 18 G N -0.546 108.424 108.800 0.283 0.000 2.483 18 G HA2 0.173 4.133 3.960 0.000 0.000 0.248 18 G HA3 0.173 4.133 3.960 0.000 0.000 0.248 18 G C 0.931 175.894 174.900 0.106 0.000 1.248 18 G CA 0.144 45.370 45.100 0.210 0.000 0.838 18 G HN 0.257 nan 8.290 nan 0.000 0.566 19 S N 0.441 116.178 115.700 0.061 0.000 2.593 19 S HA 0.107 4.577 4.470 0.000 0.000 0.217 19 S C 0.700 175.335 174.600 0.058 0.000 0.966 19 S CA 0.075 58.303 58.200 0.047 0.000 0.914 19 S CB 0.082 63.293 63.200 0.019 0.000 0.776 19 S HN 0.396 nan 8.310 nan 0.000 0.523 20 L N 2.564 123.795 121.223 0.013 0.000 2.625 20 L HA 0.435 4.775 4.340 0.000 0.000 0.255 20 L C -0.709 176.212 176.870 0.085 0.000 1.493 20 L CA 0.119 54.985 54.840 0.043 0.000 0.796 20 L CB 0.639 42.634 42.059 -0.107 0.000 1.064 20 L HN 0.043 nan 8.230 nan 0.000 0.516 21 T N 0.413 115.034 114.554 0.112 0.000 2.799 21 T HA 0.265 4.615 4.350 0.000 0.000 0.296 21 T C 0.416 175.199 174.700 0.138 0.000 0.947 21 T CA -0.164 62.007 62.100 0.119 0.000 1.141 21 T CB 0.935 69.862 68.868 0.099 0.000 0.891 21 T HN 0.099 nan 8.240 nan 0.000 0.533 22 V N 7.479 127.480 119.914 0.145 0.000 2.508 22 V HA 0.162 4.282 4.120 0.000 0.000 0.281 22 V C -1.805 174.336 176.094 0.079 0.000 1.041 22 V CA -1.720 60.643 62.300 0.106 0.000 1.016 22 V CB 0.454 32.318 31.823 0.069 0.000 0.984 22 V HN 0.723 nan 8.190 nan 0.000 0.478 23 P HA 0.067 nan 4.420 nan 0.000 0.265 23 P C 0.043 177.366 177.300 0.038 0.000 1.193 23 P CA -0.037 63.094 63.100 0.053 0.000 0.765 23 P CB 0.143 31.873 31.700 0.050 0.000 0.823 24 K N 1.193 121.611 120.400 0.031 0.000 3.096 24 K HA -0.174 4.146 4.320 0.000 0.000 0.266 24 K C 1.188 177.798 176.600 0.018 0.000 1.043 24 K CA 0.690 56.989 56.287 0.020 0.000 0.758 24 K CB -2.387 30.120 32.500 0.011 0.000 1.260 24 K HN 0.756 nan 8.250 nan 0.000 0.481 25 G N 1.684 110.502 108.800 0.030 0.000 2.524 25 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 25 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 25 G C 1.219 176.130 174.900 0.019 0.000 1.239 25 G CA 1.116 46.234 45.100 0.030 0.000 0.798 25 G HN 0.452 nan 8.290 nan 0.000 0.557 26 E N 1.243 121.457 120.200 0.024 0.000 2.147 26 E HA -0.163 4.187 4.350 0.000 0.000 0.199 26 E C 2.291 178.892 176.600 0.003 0.000 1.005 26 E CA 1.420 57.831 56.400 0.018 0.000 0.810 26 E CB -0.277 29.438 29.700 0.024 0.000 0.736 26 E HN 0.669 nan 8.360 nan 0.000 0.460 27 E N 0.407 120.604 120.200 -0.005 0.000 2.253 27 E HA -0.234 4.116 4.350 0.000 0.000 0.202 27 E C 1.901 178.475 176.600 -0.044 0.000 1.014 27 E CA 0.961 57.346 56.400 -0.025 0.000 0.823 27 E CB -0.310 29.373 29.700 -0.029 0.000 0.736 27 E HN 0.396 nan 8.360 nan 0.000 0.478 28 L N 0.364 121.568 121.223 -0.032 0.000 2.270 28 L HA -0.027 4.313 4.340 0.000 0.000 0.210 28 L C 2.430 179.298 176.870 -0.003 0.000 1.104 28 L CA 0.265 55.085 54.840 -0.033 0.000 0.804 28 L CB -0.320 41.734 42.059 -0.007 0.000 0.937 28 L HN 0.111 nan 8.230 nan 0.000 0.450 29 I N 0.502 121.073 120.570 0.002 0.000 2.087 29 I HA -0.377 3.793 4.170 0.000 0.000 0.240 29 I C 2.301 178.429 176.117 0.017 0.000 1.054 29 I CA 1.545 62.851 61.300 0.010 0.000 1.311 29 I CB -0.512 37.493 38.000 0.008 0.000 1.024 29 I HN 0.382 nan 8.210 nan 0.000 0.402 30 N N 0.479 119.185 118.700 0.009 0.000 2.062 30 N HA -0.097 4.643 4.740 0.000 0.000 0.191 30 N C -0.587 174.942 175.510 0.033 0.000 1.042 30 N CA 1.514 54.573 53.050 0.015 0.000 0.845 30 N CB -1.787 36.702 38.487 0.003 0.000 1.024 30 N HN 0.190 nan 8.380 nan 0.000 0.424 31 P HA -0.091 nan 4.420 nan 0.000 0.215 31 P C 1.623 179.064 177.300 0.234 0.000 1.157 31 P CA 1.008 64.126 63.100 0.029 0.000 0.874 31 P CB 0.005 31.566 31.700 -0.233 0.000 0.790 32 I N -1.153 119.552 120.570 0.225 0.000 2.163 32 I HA -0.278 3.892 4.170 0.000 0.000 0.243 32 I C 2.499 178.701 176.117 0.141 0.000 1.085 32 I CA 1.698 63.153 61.300 0.259 0.000 1.347 32 I CB -0.822 37.273 38.000 0.157 0.000 1.044 32 I HN 0.012 nan 8.210 nan 0.000 0.408 33 S N 0.370 116.123 115.700 0.088 0.000 2.370 33 S HA -0.231 4.239 4.470 0.000 0.000 0.226 33 S C 1.664 176.310 174.600 0.076 0.000 1.033 33 S CA 1.862 60.096 58.200 0.057 0.000 1.011 33 S CB -0.309 62.913 63.200 0.035 0.000 0.852 33 S HN 0.384 nan 8.310 nan 0.000 0.457 34 D N 0.853 121.312 120.400 0.098 0.000 2.117 34 D HA -0.066 4.574 4.640 0.000 0.000 0.197 34 D C 1.871 178.251 176.300 0.133 0.000 0.987 34 D CA 0.705 54.765 54.000 0.101 0.000 0.829 34 D CB -0.545 40.315 40.800 0.100 0.000 0.961 34 D HN 0.292 nan 8.370 nan 0.000 0.460 35 L N 0.331 121.665 121.223 0.186 0.000 2.127 35 L HA -0.123 4.217 4.340 0.000 0.000 0.211 35 L C 2.288 179.355 176.870 0.328 0.000 1.089 35 L CA 1.272 56.243 54.840 0.219 0.000 0.757 35 L CB -0.255 41.893 42.059 0.149 0.000 0.899 35 L HN 0.026 nan 8.230 nan 0.000 0.434 36 M N -2.099 117.614 119.600 0.188 0.000 2.254 36 M HA -0.194 4.286 4.480 0.000 0.000 0.265 36 M C 1.988 178.414 176.300 0.210 0.000 1.066 36 M CA 1.522 56.910 55.300 0.146 0.000 1.123 36 M CB -0.155 32.454 32.600 0.014 0.000 1.388 36 M HN 0.225 nan 8.290 nan 0.000 0.425 37 Q N -0.270 119.616 119.800 0.144 0.000 2.396 37 Q HA 0.006 4.346 4.340 0.000 0.000 0.209 37 Q C 0.112 176.156 176.000 0.074 0.000 0.906 37 Q CA -0.056 55.807 55.803 0.101 0.000 0.927 37 Q CB 0.333 29.107 28.738 0.059 0.000 1.069 37 Q HN 0.201 nan 8.270 nan 0.000 0.523 38 D N 0.554 120.999 120.400 0.075 0.000 2.503 38 D HA -0.084 4.556 4.640 0.000 0.000 0.280 38 D C 0.638 176.871 176.300 -0.111 0.000 1.405 38 D CA 0.186 54.178 54.000 -0.013 0.000 1.049 38 D CB 0.648 41.438 40.800 -0.016 0.000 1.127 38 D HN 0.294 nan 8.370 nan 0.000 0.551 39 A N 4.259 127.029 122.820 -0.084 0.000 2.019 39 A HA -0.174 4.146 4.320 0.000 0.000 0.219 39 A C 1.753 179.231 177.584 -0.177 0.000 1.164 39 A CA 0.932 52.905 52.037 -0.106 0.000 0.644 39 A CB 0.008 18.974 19.000 -0.056 0.000 0.805 39 A HN 0.543 nan 8.150 nan 0.000 0.449 40 D N -0.722 119.572 120.400 -0.178 0.000 2.403 40 D HA -0.069 4.571 4.640 0.000 0.000 0.227 40 D C 1.558 177.661 176.300 -0.328 0.000 0.995 40 D CA 0.481 54.362 54.000 -0.199 0.000 0.928 40 D CB -0.023 40.691 40.800 -0.142 0.000 0.887 40 D HN 0.290 nan 8.370 nan 0.000 0.529 41 R N 0.414 120.594 120.500 -0.533 0.000 2.290 41 R HA -0.003 4.337 4.340 0.000 0.000 0.197 41 R C -0.123 175.594 176.300 -0.970 0.000 0.913 41 R CA -0.012 55.517 56.100 -0.952 0.000 1.040 41 R CB 0.271 29.633 30.300 -1.563 0.000 0.992 41 R HN -0.058 nan 8.270 nan 0.000 0.500 42 D N 0.243 120.296 120.400 -0.579 0.000 2.699 42 D HA -0.176 4.464 4.640 0.000 0.000 0.239 42 D C -0.990 175.239 176.300 -0.119 0.000 1.136 42 D CA 0.671 54.506 54.000 -0.274 0.000 0.668 42 D CB -1.427 39.269 40.800 -0.173 0.000 1.060 42 D HN 0.268 nan 8.370 nan 0.000 0.429 43 W N -0.100 121.190 121.300 -0.017 0.000 2.381 43 W HA 0.136 4.796 4.660 0.000 0.000 0.321 43 W C 1.949 178.509 176.519 0.068 0.000 1.407 43 W CA -0.989 56.359 57.345 0.004 0.000 1.274 43 W CB 0.280 29.718 29.460 -0.036 0.000 1.310 43 W HN 0.183 nan 8.180 nan 0.000 0.551 44 H N 2.146 121.373 119.070 0.262 0.000 2.448 44 H HA 0.168 4.724 4.556 0.000 0.000 0.292 44 H C 0.522 175.906 175.328 0.094 0.000 1.035 44 H CA 1.364 57.503 56.048 0.151 0.000 1.349 44 H CB 0.320 30.169 29.762 0.146 0.000 1.425 44 H HN 0.096 nan 8.280 nan 0.000 0.539 45 R N -0.183 120.328 120.500 0.018 0.000 2.707 45 R HA 0.390 4.730 4.340 0.000 0.000 0.272 45 R C -1.293 174.942 176.300 -0.107 0.000 1.011 45 R CA -0.760 55.272 56.100 -0.114 0.000 0.893 45 R CB 1.545 31.747 30.300 -0.162 0.000 1.233 45 R HN 0.135 nan 8.270 nan 0.000 0.464 46 I N 0.742 121.221 120.570 -0.152 0.000 2.569 46 I HA 0.564 4.734 4.170 0.000 0.000 0.296 46 I C -0.447 175.539 176.117 -0.219 0.000 1.028 46 I CA -1.096 60.053 61.300 -0.251 0.000 1.082 46 I CB 2.407 40.258 38.000 -0.249 0.000 1.264 46 I HN 0.022 nan 8.210 nan 0.000 0.429 47 V N 5.487 125.247 119.914 -0.257 0.000 2.638 47 V HA 0.540 4.660 4.120 0.000 0.000 0.306 47 V C -0.542 175.397 176.094 -0.259 0.000 1.052 47 V CA -0.726 61.411 62.300 -0.273 0.000 0.885 47 V CB 2.371 34.033 31.823 -0.268 0.000 0.999 47 V HN 0.515 nan 8.190 nan 0.000 0.424 48 V N 1.287 121.046 119.914 -0.258 0.000 2.604 48 V HA 0.943 5.063 4.120 0.000 0.000 0.305 48 V C -0.092 175.862 176.094 -0.233 0.000 1.043 48 V CA -0.445 61.722 62.300 -0.222 0.000 0.888 48 V CB 1.722 33.429 31.823 -0.193 0.000 0.995 48 V HN 0.974 nan 8.190 nan 0.000 0.429 49 T N 2.199 116.633 114.554 -0.200 0.000 2.829 49 T HA 0.703 5.053 4.350 0.000 0.000 0.280 49 T C -0.413 174.198 174.700 -0.148 0.000 0.999 49 T CA -0.797 61.186 62.100 -0.196 0.000 0.983 49 T CB 1.617 70.375 68.868 -0.183 0.000 0.968 49 T HN 0.873 nan 8.240 nan 0.000 0.446 50 R N 2.273 122.680 120.500 -0.156 0.000 2.445 50 R HA 0.389 4.729 4.340 0.000 0.000 0.308 50 R C -1.105 175.188 176.300 -0.012 0.000 0.961 50 R CA -0.867 55.194 56.100 -0.066 0.000 0.862 50 R CB 1.553 31.780 30.300 -0.123 0.000 1.144 50 R HN 0.713 nan 8.270 nan 0.000 0.447 51 D N 1.847 122.281 120.400 0.058 0.000 2.343 51 D HA 0.006 4.646 4.640 0.000 0.000 0.255 51 D C -0.803 175.447 176.300 -0.083 0.000 1.187 51 D CA 0.277 54.249 54.000 -0.046 0.000 0.875 51 D CB 0.561 41.435 40.800 0.124 0.000 1.136 51 D HN 0.471 nan 8.370 nan 0.000 0.469 52 W N 7.087 128.082 121.300 -0.508 0.000 1.506 52 W HA 0.100 4.760 4.660 0.000 0.000 0.296 52 W C -0.738 175.632 176.519 -0.248 0.000 0.847 52 W CA -0.532 56.644 57.345 -0.281 0.000 2.203 52 W CB 0.208 29.606 29.460 -0.103 0.000 2.219 52 W HN 0.489 nan 8.180 nan 0.000 0.464 53 H N 1.420 120.361 119.070 -0.215 0.000 2.707 53 H HA 0.226 4.782 4.556 0.000 0.000 0.359 53 H C -1.997 173.141 175.328 -0.316 0.000 1.113 53 H CA -1.655 54.207 56.048 -0.309 0.000 1.422 53 H CB 0.312 29.844 29.762 -0.383 0.000 1.443 53 H HN -0.014 nan 8.280 nan 0.000 0.591 54 P HA -0.015 nan 4.420 nan 0.000 0.274 54 P C 1.030 178.333 177.300 0.005 0.000 1.246 54 P CA -0.199 62.795 63.100 -0.177 0.000 0.795 54 P CB 0.703 32.259 31.700 -0.241 0.000 1.006 55 S N 1.947 117.634 115.700 -0.023 0.000 2.380 55 S HA -0.271 4.199 4.470 0.000 0.000 0.229 55 S C 1.538 176.212 174.600 0.124 0.000 1.050 55 S CA 1.594 59.822 58.200 0.046 0.000 1.100 55 S CB -0.744 62.447 63.200 -0.015 0.000 0.984 55 S HN 0.362 nan 8.310 nan 0.000 0.434 56 R N 0.522 121.036 120.500 0.023 0.000 2.328 56 R HA 0.153 4.493 4.340 0.000 0.000 0.206 56 R C 0.659 176.902 176.300 -0.095 0.000 0.990 56 R CA -0.028 56.061 56.100 -0.018 0.000 1.085 56 R CB -0.363 29.900 30.300 -0.062 0.000 0.998 56 R HN 0.590 nan 8.270 nan 0.000 0.484 57 H N 0.536 119.442 119.070 -0.273 0.000 3.016 57 H HA -0.115 4.441 4.556 0.000 0.000 0.345 57 H C 1.228 176.225 175.328 -0.552 0.000 1.066 57 H CA 0.947 56.669 56.048 -0.543 0.000 1.390 57 H CB 0.786 29.968 29.762 -0.966 0.000 1.344 57 H HN 0.133 nan 8.280 nan 0.000 0.605 58 I N 3.104 123.195 120.570 -0.799 0.000 2.830 58 I HA -0.215 3.955 4.170 0.000 0.000 0.263 58 I C 2.080 178.245 176.117 0.080 0.000 1.230 58 I CA 1.222 62.370 61.300 -0.254 0.000 1.480 58 I CB -0.036 37.910 38.000 -0.090 0.000 1.095 58 I HN 0.577 nan 8.210 nan 0.000 0.455 59 S N 0.004 115.701 115.700 -0.006 0.000 2.603 59 S HA 0.079 4.549 4.470 0.000 0.000 0.220 59 S C 0.396 175.159 174.600 0.271 0.000 0.967 59 S CA -0.292 58.041 58.200 0.221 0.000 0.920 59 S CB -0.443 62.957 63.200 0.333 0.000 0.773 59 S HN 0.158 nan 8.310 nan 0.000 0.529 60 F N 2.030 122.095 119.950 0.190 0.000 2.404 60 F HA 0.695 5.222 4.527 0.000 0.000 0.358 60 F C 1.381 177.262 175.800 0.135 0.000 1.120 60 F CA -1.974 56.093 58.000 0.112 0.000 1.144 60 F CB 0.261 39.275 39.000 0.024 0.000 1.133 60 F HN 0.145 nan 8.300 nan 0.000 0.495 61 A N 3.022 126.001 122.820 0.265 0.000 2.131 61 A HA -0.212 4.108 4.320 0.000 0.000 0.220 61 A C 2.289 179.962 177.584 0.149 0.000 1.158 61 A CA 1.580 53.705 52.037 0.148 0.000 0.665 61 A CB -0.613 18.419 19.000 0.053 0.000 0.795 61 A HN 0.768 nan 8.150 nan 0.000 0.460 62 K N 0.059 120.550 120.400 0.151 0.000 2.103 62 K HA -0.088 4.232 4.320 0.000 0.000 0.204 62 K C 1.623 178.252 176.600 0.049 0.000 1.052 62 K CA 1.572 57.911 56.287 0.086 0.000 0.945 62 K CB -0.252 32.286 32.500 0.063 0.000 0.722 62 K HN 0.625 nan 8.250 nan 0.000 0.443 63 N N -0.378 118.345 118.700 0.039 0.000 2.205 63 N HA -0.117 4.623 4.740 0.000 0.000 0.186 63 N C -0.269 175.074 175.510 -0.279 0.000 1.015 63 N CA 0.609 53.575 53.050 -0.140 0.000 0.862 63 N CB -0.017 38.326 38.487 -0.239 0.000 0.986 63 N HN 0.234 nan 8.380 nan 0.000 0.429 64 H N 0.989 120.015 119.070 -0.073 0.000 2.705 64 H HA 0.173 4.729 4.556 0.000 0.000 0.291 64 H C -0.218 175.080 175.328 -0.049 0.000 1.085 64 H CA -0.382 55.607 56.048 -0.098 0.000 1.357 64 H CB 0.781 30.416 29.762 -0.212 0.000 1.419 64 H HN -0.048 nan 8.280 nan 0.000 0.462 65 K N 3.255 123.681 120.400 0.043 0.000 2.436 65 K HA -0.063 4.257 4.320 0.000 0.000 0.282 65 K C -0.093 176.535 176.600 0.047 0.000 1.044 65 K CA 0.244 56.550 56.287 0.032 0.000 1.028 65 K CB 0.083 32.592 32.500 0.016 0.000 0.919 65 K HN 0.625 nan 8.250 nan 0.000 0.474 66 D N 2.384 122.807 120.400 0.038 0.000 2.873 66 D HA -0.162 4.478 4.640 0.000 0.000 0.228 66 D C -1.010 175.312 176.300 0.036 0.000 1.122 66 D CA 0.974 54.995 54.000 0.034 0.000 0.758 66 D CB -0.687 40.132 40.800 0.031 0.000 1.094 66 D HN 0.536 nan 8.370 nan 0.000 0.434 67 K N 0.194 120.617 120.400 0.037 0.000 2.468 67 K HA 0.386 4.706 4.320 0.000 0.000 0.252 67 K C -0.250 176.363 176.600 0.021 0.000 0.932 67 K CA -0.806 55.493 56.287 0.019 0.000 0.794 67 K CB 2.450 34.940 32.500 -0.017 0.000 1.241 67 K HN -0.183 nan 8.250 nan 0.000 0.428 68 E N 2.014 122.226 120.200 0.021 0.000 2.202 68 E HA 0.341 4.691 4.350 0.000 0.000 0.272 68 E C -2.561 174.068 176.600 0.048 0.000 0.951 68 E CA -2.532 53.892 56.400 0.041 0.000 0.813 68 E CB 1.207 30.936 29.700 0.048 0.000 1.151 68 E HN 0.231 nan 8.360 nan 0.000 0.398 69 P HA -0.054 nan 4.420 nan 0.000 0.260 69 P C -0.713 176.707 177.300 0.201 0.000 1.185 69 P CA 0.843 63.999 63.100 0.094 0.000 0.763 69 P CB -0.056 31.750 31.700 0.176 0.000 0.776 70 Y N -0.571 119.669 120.300 -0.100 0.000 4.911 70 Y HA -0.261 4.289 4.550 0.000 0.000 0.278 70 Y C 1.003 176.819 175.900 -0.139 0.000 0.869 70 Y CA 0.894 58.895 58.100 -0.165 0.000 1.736 70 Y CB -2.182 36.225 38.460 -0.088 0.000 1.151 70 Y HN 0.402 nan 8.280 nan 0.000 0.489 71 S N 0.212 115.908 115.700 -0.007 0.000 2.600 71 S HA 0.560 5.030 4.470 0.000 0.000 0.265 71 S C 0.477 175.036 174.600 -0.067 0.000 1.325 71 S CA -0.091 58.097 58.200 -0.021 0.000 1.002 71 S CB 1.719 64.911 63.200 -0.013 0.000 0.921 71 S HN 0.199 nan 8.310 nan 0.000 0.554 72 T N 1.894 116.428 114.554 -0.035 0.000 2.913 72 T HA 0.436 4.786 4.350 0.000 0.000 0.287 72 T C -1.017 173.681 174.700 -0.003 0.000 1.008 72 T CA -0.047 62.032 62.100 -0.035 0.000 1.067 72 T CB 0.245 69.099 68.868 -0.023 0.000 0.996 72 T HN 0.636 nan 8.240 nan 0.000 0.513 73 Y N 0.353 120.510 120.300 -0.238 0.000 2.553 73 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 73 Y C -0.563 175.141 175.900 -0.328 0.000 1.019 73 Y CA -1.036 56.859 58.100 -0.342 0.000 1.032 73 Y CB 1.927 40.042 38.460 -0.573 0.000 1.284 73 Y HN 0.599 nan 8.280 nan 0.000 0.466 74 T N 5.350 119.302 114.554 -1.003 0.000 2.801 74 T HA 0.330 4.680 4.350 0.000 0.000 0.306 74 T C -1.064 173.139 174.700 -0.829 0.000 1.020 74 T CA -0.192 61.481 62.100 -0.712 0.000 0.948 74 T CB -0.650 67.945 68.868 -0.454 0.000 0.962 74 T HN 0.386 nan 8.240 nan 0.000 0.465 75 Y N 2.786 122.946 120.300 -0.235 0.000 2.359 75 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 75 Y C 1.423 177.440 175.900 0.196 0.000 1.143 75 Y CA -0.421 57.764 58.100 0.142 0.000 1.318 75 Y CB 0.565 39.230 38.460 0.342 0.000 1.234 75 Y HN 0.511 nan 8.280 nan 0.000 0.522 76 H N 1.988 121.279 119.070 0.368 0.000 2.541 76 H HA 0.078 4.634 4.556 0.000 0.000 0.316 76 H C -0.114 175.117 175.328 -0.162 0.000 1.043 76 H CA -0.598 55.516 56.048 0.111 0.000 1.232 76 H CB 1.745 31.536 29.762 0.047 0.000 1.406 76 H HN 0.602 nan 8.280 nan 0.000 0.469 77 S N 4.817 120.192 115.700 -0.543 0.000 2.784 77 S HA -0.055 4.415 4.470 0.000 0.000 0.322 77 S C -1.130 173.227 174.600 -0.406 0.000 1.234 77 S CA -0.869 56.715 58.200 -1.027 0.000 1.064 77 S CB 0.339 63.128 63.200 -0.686 0.000 0.787 77 S HN 0.580 nan 8.310 nan 0.000 0.506 78 P HA 0.020 nan 4.420 nan 0.000 0.245 78 P C 0.117 177.342 177.300 -0.124 0.000 1.212 78 P CA 0.012 63.038 63.100 -0.123 0.000 0.774 78 P CB 0.006 31.682 31.700 -0.040 0.000 0.999 79 R N 2.298 122.684 120.500 -0.190 0.000 2.370 79 R HA 0.216 4.556 4.340 0.000 0.000 0.309 79 R C -2.231 173.957 176.300 -0.188 0.000 1.059 79 R CA -1.799 54.108 56.100 -0.321 0.000 0.981 79 R CB -0.785 29.182 30.300 -0.556 0.000 0.972 79 R HN -0.028 nan 8.270 nan 0.000 0.437 80 P HA 0.037 nan 4.420 nan 0.000 0.258 80 P C 0.335 177.579 177.300 -0.094 0.000 1.172 80 P CA 1.336 64.375 63.100 -0.102 0.000 0.762 80 P CB 0.773 32.420 31.700 -0.089 0.000 0.764 81 G N 2.018 110.778 108.800 -0.068 0.000 2.217 81 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 81 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 81 G C 0.325 175.199 174.900 -0.044 0.000 0.990 81 G CA 0.005 45.074 45.100 -0.051 0.000 0.627 81 G HN 0.583 nan 8.290 nan 0.000 0.522 82 D N 0.852 121.216 120.400 -0.060 0.000 2.358 82 D HA 0.481 5.121 4.640 0.000 0.000 0.244 82 D C 1.123 177.413 176.300 -0.017 0.000 1.163 82 D CA 0.449 54.423 54.000 -0.042 0.000 0.945 82 D CB 0.895 41.657 40.800 -0.063 0.000 1.152 82 D HN 0.299 nan 8.370 nan 0.000 0.451 83 D N -2.139 118.265 120.400 0.006 0.000 2.368 83 D HA -0.050 4.590 4.640 0.000 0.000 0.305 83 D C -0.275 176.050 176.300 0.043 0.000 1.143 83 D CA -0.224 53.802 54.000 0.044 0.000 0.847 83 D CB -0.730 40.097 40.800 0.045 0.000 1.357 83 D HN 0.185 nan 8.370 nan 0.000 0.526 84 S N 0.989 116.711 115.700 0.037 0.000 2.533 84 S HA 0.489 4.959 4.470 0.000 0.000 0.282 84 S C 0.524 175.195 174.600 0.119 0.000 1.304 84 S CA -0.043 58.202 58.200 0.076 0.000 1.063 84 S CB 0.772 64.039 63.200 0.111 0.000 0.881 84 S HN 0.393 nan 8.310 nan 0.000 0.493 85 T N 0.654 115.298 114.554 0.150 0.000 2.930 85 T HA 0.661 5.011 4.350 0.000 0.000 0.290 85 T C -0.816 174.038 174.700 0.256 0.000 1.052 85 T CA -0.953 61.274 62.100 0.212 0.000 1.017 85 T CB 1.436 70.224 68.868 -0.132 0.000 1.137 85 T HN 0.743 nan 8.240 nan 0.000 0.511 86 Q N -0.210 119.722 119.800 0.220 0.000 2.484 86 Q HA 0.525 4.865 4.340 0.000 0.000 0.285 86 Q C -1.473 174.538 176.000 0.018 0.000 1.097 86 Q CA -0.908 54.887 55.803 -0.013 0.000 0.802 86 Q CB 2.530 31.046 28.738 -0.371 0.000 1.444 86 Q HN 0.666 nan 8.270 nan 0.000 0.429 87 E N 0.180 120.388 120.200 0.014 0.000 2.073 87 E HA 0.465 4.815 4.350 0.000 0.000 0.269 87 E C -0.928 175.737 176.600 0.109 0.000 0.917 87 E CA -0.045 56.367 56.400 0.018 0.000 0.757 87 E CB 1.055 30.755 29.700 0.000 0.000 1.111 87 E HN 0.683 nan 8.360 nan 0.000 0.410 88 G N 2.905 111.779 108.800 0.123 0.000 2.667 88 G HA2 0.605 4.565 3.960 0.000 0.000 0.310 88 G HA3 0.605 4.565 3.960 0.000 0.000 0.310 88 G C -0.931 174.035 174.900 0.111 0.000 1.259 88 G CA -0.525 44.754 45.100 0.298 0.000 1.019 88 G HN 0.408 nan 8.290 nan 0.000 0.496 89 I N 0.427 121.067 120.570 0.116 0.000 2.465 89 I HA 0.321 4.491 4.170 0.000 0.000 0.291 89 I C -0.313 175.554 176.117 -0.418 0.000 1.014 89 I CA -0.775 60.377 61.300 -0.246 0.000 1.093 89 I CB 1.613 39.305 38.000 -0.513 0.000 1.267 89 I HN 0.248 nan 8.210 nan 0.000 0.431 90 L N 5.542 126.523 121.223 -0.404 0.000 2.282 90 L HA 0.229 4.569 4.340 0.000 0.000 0.287 90 L C -0.482 176.182 176.870 -0.344 0.000 1.075 90 L CA -0.419 54.251 54.840 -0.283 0.000 0.839 90 L CB 0.091 42.003 42.059 -0.246 0.000 1.219 90 L HN 0.493 nan 8.230 nan 0.000 0.434 91 W N 4.927 126.248 121.300 0.033 0.000 2.129 91 W HA 0.308 4.968 4.660 0.000 0.000 0.349 91 W C -1.731 174.824 176.519 0.060 0.000 1.279 91 W CA -1.490 55.831 57.345 -0.040 0.000 1.306 91 W CB -0.263 29.316 29.460 0.199 0.000 1.140 91 W HN 0.262 nan 8.180 nan 0.000 0.613 92 P HA 0.067 nan 4.420 nan 0.000 0.276 92 P C -0.590 176.709 177.300 -0.002 0.000 1.244 92 P CA -0.319 62.866 63.100 0.141 0.000 0.801 92 P CB 0.717 32.499 31.700 0.136 0.000 1.006 93 V N 4.005 123.736 119.914 -0.306 0.000 2.484 93 V HA -0.058 4.062 4.120 0.000 0.000 0.276 93 V C 1.065 176.741 176.094 -0.697 0.000 0.976 93 V CA 0.756 62.486 62.300 -0.949 0.000 1.141 93 V CB -2.129 29.326 31.823 -0.614 0.000 0.975 93 V HN 0.686 nan 8.190 nan 0.000 0.466 94 H N 1.967 120.561 119.070 -0.793 0.000 2.771 94 H HA 0.317 4.873 4.556 0.000 0.000 0.367 94 H C 0.545 175.707 175.328 -0.277 0.000 1.172 94 H CA -0.992 54.810 56.048 -0.411 0.000 1.186 94 H CB 1.203 30.753 29.762 -0.353 0.000 1.790 94 H HN 0.515 nan 8.280 nan 0.000 0.556 95 C N 1.085 120.281 119.300 -0.175 0.000 3.730 95 C HA -0.156 4.304 4.460 0.000 0.000 0.286 95 C C 0.932 175.801 174.990 -0.202 0.000 1.454 95 C CA 0.227 59.142 59.018 -0.171 0.000 2.033 95 C CB -3.376 24.303 27.740 -0.101 0.000 1.316 95 C HN 0.491 nan 8.230 nan 0.000 0.648 96 V N 2.215 121.998 119.914 -0.219 0.000 2.617 96 V HA 0.030 4.150 4.120 0.000 0.000 0.304 96 V C 1.166 176.985 176.094 -0.458 0.000 1.040 96 V CA 0.385 62.545 62.300 -0.233 0.000 1.149 96 V CB 0.528 32.244 31.823 -0.177 0.000 0.914 96 V HN 0.677 nan 8.190 nan 0.000 0.487 97 K N 5.474 125.439 120.400 -0.726 0.000 2.524 97 K HA 0.003 4.323 4.320 0.000 0.000 0.279 97 K C 0.564 176.715 176.600 -0.747 0.000 0.993 97 K CA 0.083 55.531 56.287 -1.399 0.000 1.030 97 K CB -0.052 31.585 32.500 -1.439 0.000 0.891 97 K HN 0.698 nan 8.250 nan 0.000 0.488 98 N N -0.103 118.201 118.700 -0.660 0.000 2.753 98 N HA -0.177 4.563 4.740 0.000 0.000 0.251 98 N C -0.420 175.052 175.510 -0.064 0.000 1.097 98 N CA 1.762 54.746 53.050 -0.111 0.000 0.786 98 N CB -1.464 37.015 38.487 -0.014 0.000 1.137 98 N HN 0.979 nan 8.380 nan 0.000 0.566 99 T N -4.490 109.996 114.554 -0.112 0.000 2.897 99 T HA 0.340 4.690 4.350 0.000 0.000 0.278 99 T C 1.033 175.773 174.700 0.068 0.000 0.981 99 T CA -0.153 61.941 62.100 -0.010 0.000 0.973 99 T CB 1.527 70.374 68.868 -0.035 0.000 1.092 99 T HN 0.283 nan 8.240 nan 0.000 0.543 100 W N 1.455 122.727 121.300 -0.047 0.000 2.332 100 W HA 0.018 4.678 4.660 0.000 0.000 0.321 100 W C 2.354 178.854 176.519 -0.032 0.000 1.219 100 W CA 2.202 59.531 57.345 -0.027 0.000 1.277 100 W CB -1.069 28.373 29.460 -0.031 0.000 1.161 100 W HN 0.884 nan 8.180 nan 0.000 0.476 101 G N -0.144 108.682 108.800 0.044 0.000 2.507 101 G HA2 -0.411 3.549 3.960 0.000 0.000 0.221 101 G HA3 -0.411 3.549 3.960 0.000 0.000 0.221 101 G C 1.525 176.228 174.900 -0.328 0.000 1.119 101 G CA 1.936 46.882 45.100 -0.257 0.000 0.751 101 G HN 0.459 nan 8.290 nan 0.000 0.574 102 S N -0.525 115.061 115.700 -0.190 0.000 2.555 102 S HA 0.126 4.596 4.470 0.000 0.000 0.230 102 S C 1.040 175.661 174.600 0.034 0.000 0.978 102 S CA 0.126 58.283 58.200 -0.071 0.000 0.934 102 S CB -0.046 63.082 63.200 -0.121 0.000 0.766 102 S HN 0.568 nan 8.310 nan 0.000 0.533 103 Q N 0.752 120.466 119.800 -0.142 0.000 2.354 103 Q HA 0.468 4.808 4.340 0.000 0.000 0.244 103 Q C -0.562 175.337 176.000 -0.169 0.000 0.969 103 Q CA -0.384 55.344 55.803 -0.124 0.000 0.885 103 Q CB 0.796 29.405 28.738 -0.214 0.000 1.241 103 Q HN 0.418 nan 8.270 nan 0.000 0.461 104 L N 1.851 123.004 121.223 -0.116 0.000 2.426 104 L HA 0.132 4.472 4.340 0.000 0.000 0.271 104 L C 0.212 177.003 176.870 -0.132 0.000 1.169 104 L CA -0.717 54.053 54.840 -0.116 0.000 0.836 104 L CB 0.174 42.169 42.059 -0.106 0.000 1.112 104 L HN 0.435 nan 8.230 nan 0.000 0.465 105 V N -0.842 119.001 119.914 -0.118 0.000 3.083 105 V HA -0.095 4.025 4.120 0.000 0.000 0.303 105 V C 0.592 176.653 176.094 -0.055 0.000 1.151 105 V CA 0.002 62.249 62.300 -0.088 0.000 1.275 105 V CB 0.250 32.042 31.823 -0.051 0.000 0.950 105 V HN 0.760 nan 8.190 nan 0.000 0.506 106 D N 1.105 121.491 120.400 -0.022 0.000 2.269 106 D HA -0.075 4.565 4.640 0.000 0.000 0.208 106 D C 1.850 178.142 176.300 -0.013 0.000 0.963 106 D CA 1.606 55.600 54.000 -0.009 0.000 0.864 106 D CB -0.064 40.749 40.800 0.021 0.000 0.936 106 D HN 0.858 nan 8.370 nan 0.000 0.505 107 Q N 0.142 119.936 119.800 -0.010 0.000 2.123 107 Q HA -0.033 4.307 4.340 0.000 0.000 0.199 107 Q C 1.733 177.721 176.000 -0.021 0.000 0.966 107 Q CA 0.945 56.743 55.803 -0.008 0.000 0.845 107 Q CB -0.011 28.727 28.738 0.000 0.000 0.907 107 Q HN 0.179 nan 8.270 nan 0.000 0.439 108 I N -0.079 120.472 120.570 -0.032 0.000 2.233 108 I HA -0.171 3.999 4.170 0.000 0.000 0.243 108 I C 2.087 178.166 176.117 -0.063 0.000 1.093 108 I CA 0.908 62.179 61.300 -0.049 0.000 1.380 108 I CB -1.000 36.965 38.000 -0.058 0.000 1.067 108 I HN 0.365 nan 8.210 nan 0.000 0.413 109 M N 1.551 121.113 119.600 -0.063 0.000 2.106 109 M HA -0.278 4.202 4.480 0.000 0.000 0.259 109 M C 1.826 178.082 176.300 -0.073 0.000 1.068 109 M CA 1.958 57.213 55.300 -0.074 0.000 1.100 109 M CB -1.009 31.553 32.600 -0.064 0.000 1.351 109 M HN 0.249 nan 8.290 nan 0.000 0.404 110 D N -1.348 119.020 120.400 -0.053 0.000 2.117 110 D HA -0.224 4.416 4.640 0.000 0.000 0.198 110 D C 1.968 178.233 176.300 -0.059 0.000 0.982 110 D CA 1.532 55.502 54.000 -0.050 0.000 0.828 110 D CB -0.157 40.626 40.800 -0.030 0.000 0.967 110 D HN 0.515 nan 8.370 nan 0.000 0.464 111 Q N -0.076 119.692 119.800 -0.052 0.000 2.077 111 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 111 Q C 2.053 178.008 176.000 -0.075 0.000 0.989 111 Q CA 1.942 57.715 55.803 -0.050 0.000 0.853 111 Q CB -0.412 28.300 28.738 -0.042 0.000 0.907 111 Q HN 0.252 nan 8.270 nan 0.000 0.418 112 V N -0.544 119.312 119.914 -0.097 0.000 2.343 112 V HA -0.237 3.883 4.120 0.000 0.000 0.247 112 V C 2.246 178.241 176.094 -0.166 0.000 1.051 112 V CA 1.661 63.884 62.300 -0.129 0.000 1.036 112 V CB -0.510 31.227 31.823 -0.142 0.000 0.654 112 V HN 0.300 nan 8.190 nan 0.000 0.451 113 V N 0.717 120.532 119.914 -0.165 0.000 2.515 113 V HA -0.204 3.916 4.120 0.000 0.000 0.250 113 V C 2.603 178.538 176.094 -0.266 0.000 1.058 113 V CA 2.401 64.569 62.300 -0.221 0.000 1.064 113 V CB -0.776 30.957 31.823 -0.150 0.000 0.675 113 V HN 0.831 nan 8.190 nan 0.000 0.461 114 T N -2.556 111.908 114.554 -0.150 0.000 2.894 114 T HA -0.046 4.304 4.350 0.000 0.000 0.258 114 T C 1.733 176.421 174.700 -0.021 0.000 1.043 114 T CA 0.500 62.550 62.100 -0.083 0.000 1.141 114 T CB -0.119 68.728 68.868 -0.035 0.000 0.873 114 T HN 0.188 nan 8.240 nan 0.000 0.449 115 K N 0.334 120.721 120.400 -0.022 0.000 2.444 115 K HA 0.111 4.431 4.320 0.000 0.000 0.193 115 K C -0.335 176.328 176.600 0.105 0.000 1.024 115 K CA 0.086 56.399 56.287 0.044 0.000 1.077 115 K CB -0.249 32.257 32.500 0.010 0.000 0.833 115 K HN 0.575 nan 8.250 nan 0.000 0.517 116 H N -0.385 118.652 119.070 -0.055 0.000 2.826 116 H HA -0.145 4.411 4.556 0.000 0.000 0.306 116 H C -0.466 174.806 175.328 -0.092 0.000 1.235 116 H CA 0.302 56.311 56.048 -0.066 0.000 1.150 116 H CB -2.083 27.651 29.762 -0.046 0.000 1.409 116 H HN 0.144 nan 8.280 nan 0.000 0.420 117 I N 0.733 121.264 120.570 -0.065 0.000 2.556 117 I HA -0.012 4.158 4.170 0.000 0.000 0.284 117 I C 1.023 177.030 176.117 -0.184 0.000 1.114 117 I CA -0.036 61.193 61.300 -0.119 0.000 1.418 117 I CB 0.522 38.438 38.000 -0.139 0.000 1.394 117 I HN 0.136 nan 8.210 nan 0.000 0.552 118 K N 6.913 127.153 120.400 -0.266 0.000 2.448 118 K HA 0.298 4.618 4.320 0.000 0.000 0.278 118 K C -0.868 175.499 176.600 -0.388 0.000 1.009 118 K CA 0.429 56.462 56.287 -0.422 0.000 0.995 118 K CB 0.265 32.214 32.500 -0.918 0.000 0.917 118 K HN 0.400 nan 8.250 nan 0.000 0.481 119 I N 3.684 124.040 120.570 -0.355 0.000 2.493 119 I HA 0.342 4.512 4.170 0.000 0.000 0.298 119 I C -0.737 175.168 176.117 -0.354 0.000 0.998 119 I CA -1.268 59.829 61.300 -0.338 0.000 1.137 119 I CB 2.045 39.847 38.000 -0.329 0.000 1.310 119 I HN 0.170 nan 8.210 nan 0.000 0.445 120 V N 4.006 123.720 119.914 -0.333 0.000 2.487 120 V HA 0.330 4.450 4.120 0.000 0.000 0.298 120 V C -0.849 175.067 176.094 -0.297 0.000 1.028 120 V CA -0.710 61.406 62.300 -0.307 0.000 0.860 120 V CB 1.923 33.565 31.823 -0.301 0.000 0.991 120 V HN 0.625 nan 8.190 nan 0.000 0.427 121 D N 4.963 125.182 120.400 -0.302 0.000 2.280 121 D HA 0.358 4.998 4.640 0.000 0.000 0.236 121 D C -0.176 176.012 176.300 -0.186 0.000 1.082 121 D CA -0.307 53.526 54.000 -0.277 0.000 0.834 121 D CB 2.135 42.672 40.800 -0.438 0.000 1.100 121 D HN 0.663 nan 8.370 nan 0.000 0.486 122 K N -0.479 119.799 120.400 -0.204 0.000 2.211 122 K HA 0.636 4.956 4.320 0.000 0.000 0.237 122 K C 0.769 177.067 176.600 -0.504 0.000 1.002 122 K CA -0.814 55.221 56.287 -0.420 0.000 0.885 122 K CB 1.643 33.969 32.500 -0.289 0.000 1.136 122 K HN 0.356 nan 8.250 nan 0.000 0.448 123 G N 0.475 108.591 108.800 -1.139 0.000 2.143 123 G HA2 -0.304 3.656 3.960 0.000 0.000 0.249 123 G HA3 -0.304 3.656 3.960 0.000 0.000 0.249 123 G C 0.166 175.127 174.900 0.103 0.000 0.981 123 G CA 0.341 45.245 45.100 -0.327 0.000 0.665 123 G HN 0.681 nan 8.290 nan 0.000 0.528 124 F N 0.711 120.603 119.950 -0.097 0.000 2.206 124 F HA 0.367 4.894 4.527 0.000 0.000 0.298 124 F C 1.536 177.476 175.800 0.233 0.000 1.090 124 F CA 0.765 58.845 58.000 0.133 0.000 1.323 124 F CB 0.070 39.155 39.000 0.141 0.000 1.028 124 F HN 0.140 nan 8.300 nan 0.000 0.492 125 L N 1.168 122.647 121.223 0.427 0.000 2.367 125 L HA 0.071 4.411 4.340 0.000 0.000 0.275 125 L C 1.459 178.400 176.870 0.118 0.000 1.129 125 L CA -0.242 54.738 54.840 0.233 0.000 0.839 125 L CB 0.826 43.017 42.059 0.220 0.000 1.133 125 L HN 0.014 nan 8.230 nan 0.000 0.453 126 T N -0.540 113.985 114.554 -0.048 0.000 3.025 126 T HA -0.112 4.238 4.350 0.000 0.000 0.270 126 T C 0.939 175.450 174.700 -0.315 0.000 1.126 126 T CA 1.219 63.207 62.100 -0.186 0.000 1.105 126 T CB -0.305 68.474 68.868 -0.149 0.000 0.884 126 T HN 0.769 nan 8.240 nan 0.000 0.522 127 D N 0.766 121.068 120.400 -0.163 0.000 2.431 127 D HA 0.038 4.678 4.640 0.000 0.000 0.213 127 D C 0.585 176.872 176.300 -0.021 0.000 1.130 127 D CA -0.454 53.498 54.000 -0.080 0.000 0.834 127 D CB 0.225 41.025 40.800 -0.001 0.000 0.985 127 D HN 0.501 nan 8.370 nan 0.000 0.504 128 R N -0.873 119.568 120.500 -0.099 0.000 2.663 128 R HA 0.518 4.858 4.340 0.000 0.000 0.267 128 R C -1.473 174.784 176.300 -0.071 0.000 1.038 128 R CA -0.792 55.260 56.100 -0.081 0.000 0.886 128 R CB 1.127 31.463 30.300 0.061 0.000 1.249 128 R HN -0.177 nan 8.270 nan 0.000 0.463 129 E N 1.538 121.536 120.200 -0.336 0.000 2.331 129 E HA 0.279 4.629 4.350 0.000 0.000 0.272 129 E C -1.454 175.039 176.600 -0.178 0.000 1.036 129 E CA -0.227 56.052 56.400 -0.202 0.000 0.864 129 E CB 0.606 30.011 29.700 -0.491 0.000 1.035 129 E HN 0.412 nan 8.360 nan 0.000 0.408 130 Y N 3.265 123.472 120.300 -0.156 0.000 2.429 130 Y HA 0.313 4.863 4.550 0.000 0.000 0.342 130 Y C -0.253 175.504 175.900 -0.238 0.000 1.004 130 Y CA -0.843 57.190 58.100 -0.111 0.000 1.075 130 Y CB 0.739 39.237 38.460 0.064 0.000 1.214 130 Y HN 0.597 nan 8.280 nan 0.000 0.455 131 Y N -0.379 120.076 120.300 0.259 0.000 2.539 131 Y HA 0.119 4.669 4.550 0.000 0.000 0.284 131 Y C 1.523 177.503 175.900 0.133 0.000 1.134 131 Y CA 0.183 58.398 58.100 0.191 0.000 1.251 131 Y CB -0.031 38.545 38.460 0.194 0.000 1.260 131 Y HN 0.525 nan 8.280 nan 0.000 0.528 132 S N 0.590 116.448 115.700 0.264 0.000 2.572 132 S HA 0.357 4.827 4.470 0.000 0.000 0.279 132 S C 1.206 175.879 174.600 0.121 0.000 1.341 132 S CA 0.126 58.416 58.200 0.150 0.000 1.043 132 S CB 1.030 64.229 63.200 -0.002 0.000 0.887 132 S HN 0.349 nan 8.310 nan 0.000 0.516 133 A N 3.748 126.590 122.820 0.036 0.000 2.278 133 A HA 0.313 4.633 4.320 0.000 0.000 0.212 133 A C 0.948 178.395 177.584 -0.229 0.000 1.213 133 A CA 0.057 52.025 52.037 -0.116 0.000 0.840 133 A CB -0.530 18.331 19.000 -0.232 0.000 0.866 133 A HN 0.819 nan 8.150 nan 0.000 0.489 134 F N -0.458 119.413 119.950 -0.132 0.000 2.437 134 F HA 0.207 4.734 4.527 0.000 0.000 0.288 134 F C 1.104 176.902 175.800 -0.003 0.000 1.085 134 F CA 1.048 58.967 58.000 -0.135 0.000 1.430 134 F CB 0.173 39.017 39.000 -0.261 0.000 1.120 134 F HN 0.566 nan 8.300 nan 0.000 0.556 135 H N -2.986 116.316 119.070 0.387 0.000 2.917 135 H HA 0.368 4.924 4.556 0.000 0.000 0.299 135 H C -1.392 174.078 175.328 0.237 0.000 1.418 135 H CA -2.021 54.216 56.048 0.315 0.000 1.138 135 H CB -0.296 29.595 29.762 0.215 0.000 1.830 135 H HN -0.115 nan 8.280 nan 0.000 0.514 136 D N 0.017 120.516 120.400 0.164 0.000 2.393 136 D HA 0.088 4.728 4.640 0.000 0.000 0.246 136 D C 1.424 177.673 176.300 -0.085 0.000 1.275 136 D CA -0.126 53.694 54.000 -0.300 0.000 0.979 136 D CB 0.744 41.197 40.800 -0.578 0.000 1.101 136 D HN 0.794 nan 8.370 nan 0.000 0.505 137 I N -4.389 115.972 120.570 -0.348 0.000 3.334 137 I HA 0.131 4.301 4.170 0.000 0.000 0.282 137 I C 0.478 176.206 176.117 -0.647 0.000 1.313 137 I CA 0.087 61.120 61.300 -0.445 0.000 1.396 137 I CB -0.465 37.176 38.000 -0.598 0.000 1.054 137 I HN 0.319 nan 8.210 nan 0.000 0.495 138 W N 0.981 122.025 121.300 -0.427 0.000 3.103 138 W HA 0.336 4.996 4.660 0.000 0.000 0.325 138 W C 0.909 176.997 176.519 -0.718 0.000 1.170 138 W CA -0.166 56.739 57.345 -0.734 0.000 1.712 138 W CB -0.542 28.028 29.460 -1.484 0.000 1.068 138 W HN 0.166 nan 8.180 nan 0.000 0.592 139 N N -0.475 118.050 118.700 -0.292 0.000 2.780 139 N HA -0.244 4.496 4.740 0.000 0.000 0.248 139 N C 0.306 175.834 175.510 0.031 0.000 1.102 139 N CA 0.265 53.135 53.050 -0.299 0.000 0.697 139 N CB -1.321 36.925 38.487 -0.403 0.000 1.028 139 N HN 0.161 nan 8.380 nan 0.000 0.554 140 F N -0.299 119.712 119.950 0.101 0.000 2.173 140 F HA 0.071 4.598 4.527 0.000 0.000 0.271 140 F C 1.656 177.537 175.800 0.134 0.000 1.153 140 F CA -0.114 57.948 58.000 0.104 0.000 1.095 140 F CB -0.506 38.560 39.000 0.109 0.000 1.055 140 F HN 0.144 nan 8.300 nan 0.000 0.519 141 H N 2.065 121.329 119.070 0.323 0.000 3.046 141 H HA 0.114 4.670 4.556 0.000 0.000 0.303 141 H C -0.587 174.909 175.328 0.279 0.000 1.002 141 H CA 0.032 56.229 56.048 0.249 0.000 1.460 141 H CB 0.277 30.183 29.762 0.240 0.000 1.493 141 H HN 0.058 nan 8.280 nan 0.000 0.559 142 K N 2.289 122.692 120.400 0.006 0.000 2.090 142 K HA 0.230 4.550 4.320 0.000 0.000 0.250 142 K C 0.395 177.050 176.600 0.091 0.000 1.004 142 K CA -0.439 55.939 56.287 0.152 0.000 0.919 142 K CB 0.965 33.541 32.500 0.127 0.000 1.045 142 K HN 0.760 nan 8.250 nan 0.000 0.471 143 T N -2.782 111.882 114.554 0.183 0.000 2.884 143 T HA 0.094 4.444 4.350 0.000 0.000 0.277 143 T C 0.883 175.601 174.700 0.030 0.000 0.976 143 T CA -0.607 61.552 62.100 0.099 0.000 0.956 143 T CB 1.049 69.945 68.868 0.047 0.000 1.113 143 T HN 0.551 nan 8.240 nan 0.000 0.554 144 D N -0.519 119.870 120.400 -0.018 0.000 2.309 144 D HA -0.108 4.532 4.640 0.000 0.000 0.212 144 D C 1.753 178.044 176.300 -0.015 0.000 0.968 144 D CA 0.869 54.856 54.000 -0.023 0.000 0.882 144 D CB -0.349 40.409 40.800 -0.069 0.000 0.918 144 D HN 0.527 nan 8.370 nan 0.000 0.503 145 M N 0.579 120.123 119.600 -0.094 0.000 2.286 145 M HA -0.227 4.253 4.480 0.000 0.000 0.262 145 M C 1.855 178.161 176.300 0.010 0.000 1.071 145 M CA 1.847 57.027 55.300 -0.200 0.000 1.091 145 M CB -0.909 31.295 32.600 -0.661 0.000 1.260 145 M HN -0.046 nan 8.290 nan 0.000 0.442 146 N N -0.208 118.603 118.700 0.184 0.000 2.132 146 N HA -0.202 4.538 4.740 0.000 0.000 0.191 146 N C 1.348 177.013 175.510 0.259 0.000 1.015 146 N CA 1.641 54.926 53.050 0.393 0.000 0.864 146 N CB -0.085 38.688 38.487 0.477 0.000 1.006 146 N HN 0.338 nan 8.380 nan 0.000 0.430 147 K N -0.421 120.082 120.400 0.172 0.000 2.026 147 K HA -0.172 4.148 4.320 0.000 0.000 0.208 147 K C 1.955 178.619 176.600 0.107 0.000 1.048 147 K CA 1.112 57.469 56.287 0.116 0.000 0.929 147 K CB -1.032 31.517 32.500 0.082 0.000 0.713 147 K HN 0.399 nan 8.250 nan 0.000 0.439 148 Y N 2.155 122.464 120.300 0.016 0.000 2.145 148 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 148 Y C 2.216 178.161 175.900 0.075 0.000 1.145 148 Y CA 1.335 59.453 58.100 0.030 0.000 1.148 148 Y CB -0.281 38.184 38.460 0.008 0.000 0.981 148 Y HN -0.093 nan 8.280 nan 0.000 0.507 149 L N -0.118 121.228 121.223 0.206 0.000 1.990 149 L HA -0.294 4.046 4.340 0.000 0.000 0.213 149 L C 2.334 179.278 176.870 0.123 0.000 1.072 149 L CA 2.082 57.005 54.840 0.138 0.000 0.755 149 L CB -0.738 41.362 42.059 0.069 0.000 0.889 149 L HN 0.288 nan 8.230 nan 0.000 0.432 150 E N -0.025 120.263 120.200 0.148 0.000 2.110 150 E HA -0.253 4.097 4.350 0.000 0.000 0.193 150 E C 2.098 178.610 176.600 -0.147 0.000 0.988 150 E CA 0.923 57.369 56.400 0.077 0.000 0.804 150 E CB -0.021 29.733 29.700 0.090 0.000 0.745 150 E HN 0.169 nan 8.360 nan 0.000 0.458 151 K N 0.514 120.760 120.400 -0.257 0.000 2.160 151 K HA -0.158 4.162 4.320 0.000 0.000 0.206 151 K C 0.894 176.969 176.600 -0.876 0.000 1.047 151 K CA 1.324 57.282 56.287 -0.548 0.000 0.930 151 K CB -0.007 32.104 32.500 -0.648 0.000 0.720 151 K HN 0.252 nan 8.250 nan 0.000 0.450 152 H N -0.919 117.904 119.070 -0.413 0.000 2.467 152 H HA 0.145 4.701 4.556 0.000 0.000 0.275 152 H C -0.644 174.659 175.328 -0.041 0.000 1.131 152 H CA 0.073 55.953 56.048 -0.279 0.000 0.989 152 H CB -0.234 29.410 29.762 -0.197 0.000 1.696 152 H HN 0.375 nan 8.280 nan 0.000 0.574 153 H N -0.902 118.250 119.070 0.137 0.000 2.791 153 H HA -0.149 4.407 4.556 0.000 0.000 0.302 153 H C -0.126 175.309 175.328 0.178 0.000 1.198 153 H CA 0.782 56.905 56.048 0.125 0.000 1.145 153 H CB -2.484 27.316 29.762 0.062 0.000 1.385 153 H HN 0.230 nan 8.280 nan 0.000 0.409 154 T N 1.282 116.004 114.554 0.280 0.000 2.817 154 T HA 0.062 4.412 4.350 0.000 0.000 0.295 154 T C 1.309 176.241 174.700 0.386 0.000 0.958 154 T CA 0.316 62.587 62.100 0.285 0.000 1.157 154 T CB 0.752 69.715 68.868 0.158 0.000 0.898 154 T HN 0.616 nan 8.240 nan 0.000 0.536 155 D N 2.043 122.628 120.400 0.308 0.000 2.454 155 D HA -0.011 4.629 4.640 0.000 0.000 0.214 155 D C 0.305 176.777 176.300 0.286 0.000 1.088 155 D CA -0.047 54.129 54.000 0.294 0.000 0.855 155 D CB 0.641 41.545 40.800 0.174 0.000 1.025 155 D HN 0.770 nan 8.370 nan 0.000 0.502 156 E N 0.180 120.521 120.200 0.235 0.000 2.314 156 E HA 0.588 4.938 4.350 0.000 0.000 0.272 156 E C -1.374 175.285 176.600 0.098 0.000 0.884 156 E CA -1.118 55.368 56.400 0.143 0.000 0.753 156 E CB 2.777 32.543 29.700 0.110 0.000 1.213 156 E HN -0.164 nan 8.360 nan 0.000 0.432 157 V N 2.673 122.543 119.914 -0.073 0.000 2.588 157 V HA 0.345 4.465 4.120 0.000 0.000 0.304 157 V C -1.510 174.442 176.094 -0.236 0.000 1.042 157 V CA -0.720 61.530 62.300 -0.083 0.000 0.877 157 V CB 1.288 33.028 31.823 -0.138 0.000 0.996 157 V HN 0.641 nan 8.190 nan 0.000 0.425 158 Y N 4.775 125.061 120.300 -0.024 0.000 2.328 158 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 158 Y C -0.009 175.824 175.900 -0.111 0.000 0.966 158 Y CA -0.523 57.557 58.100 -0.032 0.000 1.136 158 Y CB 1.759 40.240 38.460 0.035 0.000 1.170 158 Y HN 0.446 nan 8.280 nan 0.000 0.470 159 I N 5.272 125.865 120.570 0.038 0.000 2.362 159 I HA 0.523 4.693 4.170 0.000 0.000 0.289 159 I C -0.647 175.471 176.117 0.002 0.000 0.994 159 I CA -0.758 60.537 61.300 -0.008 0.000 1.158 159 I CB 1.111 39.107 38.000 -0.006 0.000 1.315 159 I HN 0.427 nan 8.210 nan 0.000 0.451 160 V N 3.035 122.933 119.914 -0.025 0.000 3.141 160 V HA 1.111 5.231 4.120 0.000 0.000 0.312 160 V C 0.018 176.107 176.094 -0.009 0.000 1.157 160 V CA -0.058 62.249 62.300 0.013 0.000 1.041 160 V CB 1.289 33.123 31.823 0.018 0.000 1.071 160 V HN 1.044 nan 8.190 nan 0.000 0.441 161 G N 0.064 108.874 108.800 0.018 0.000 2.352 161 G HA2 0.422 4.382 3.960 0.000 0.000 0.324 161 G HA3 0.422 4.382 3.960 0.000 0.000 0.324 161 G C -0.641 174.223 174.900 -0.059 0.000 1.249 161 G CA 0.347 45.429 45.100 -0.030 0.000 1.053 161 G HN 2.318 nan 8.290 nan 0.000 0.492 162 V N -2.430 117.404 119.914 -0.133 0.000 3.113 162 V HA 1.013 5.133 4.120 0.000 0.000 0.316 162 V C 0.585 176.481 176.094 -0.330 0.000 1.125 162 V CA -0.049 62.133 62.300 -0.196 0.000 1.026 162 V CB 1.362 33.057 31.823 -0.213 0.000 1.080 162 V HN 2.680 nan 8.190 nan 0.000 0.444 163 A N 1.404 124.022 122.820 -0.337 0.000 2.306 163 A HA 0.682 5.002 4.320 0.000 0.000 0.314 163 A C 0.651 178.210 177.584 -0.041 0.000 1.164 163 A CA -0.411 51.527 52.037 -0.165 0.000 0.822 163 A CB 0.988 19.906 19.000 -0.137 0.000 1.130 163 A HN 1.309 nan 8.150 nan 0.000 0.496 164 L N 1.648 122.862 121.223 -0.016 0.000 1.956 164 L HA -0.185 4.155 4.340 0.000 0.000 0.216 164 L C 2.421 179.258 176.870 -0.054 0.000 1.073 164 L CA 2.878 57.705 54.840 -0.022 0.000 0.762 164 L CB -0.584 41.470 42.059 -0.008 0.000 0.889 164 L HN 0.860 nan 8.230 nan 0.000 0.433 165 E N -2.274 117.880 120.200 -0.078 0.000 2.511 165 E HA -0.150 4.200 4.350 0.000 0.000 0.196 165 E C 0.704 176.971 176.600 -0.555 0.000 1.066 165 E CA 0.616 56.852 56.400 -0.273 0.000 0.871 165 E CB -0.217 29.300 29.700 -0.305 0.000 0.863 165 E HN 0.628 nan 8.360 nan 0.000 0.520 166 Y N -0.305 119.896 120.300 -0.166 0.000 2.941 166 Y HA 0.109 4.659 4.550 0.000 0.000 0.133 166 Y C 2.563 178.373 175.900 -0.151 0.000 0.874 166 Y CA 0.229 58.162 58.100 -0.278 0.000 1.843 166 Y CB -0.482 37.766 38.460 -0.355 0.000 1.233 166 Y HN 0.002 nan 8.280 nan 0.000 0.325 167 C N 0.115 119.474 119.300 0.098 0.000 2.422 167 C HA -0.065 4.395 4.460 0.000 0.000 0.279 167 C C 2.565 177.565 174.990 0.017 0.000 1.305 167 C CA 0.604 59.669 59.018 0.079 0.000 1.757 167 C CB -1.137 26.596 27.740 -0.011 0.000 1.962 167 C HN 0.429 nan 8.230 nan 0.000 0.499 168 V N 1.306 121.205 119.914 -0.024 0.000 2.307 168 V HA -0.214 3.906 4.120 0.000 0.000 0.245 168 V C 2.616 178.696 176.094 -0.024 0.000 1.045 168 V CA 2.085 64.369 62.300 -0.027 0.000 1.024 168 V CB -0.681 31.121 31.823 -0.035 0.000 0.651 168 V HN 0.552 nan 8.190 nan 0.000 0.449 169 K N 0.318 120.688 120.400 -0.049 0.000 1.991 169 K HA -0.227 4.093 4.320 0.000 0.000 0.212 169 K C 2.240 178.806 176.600 -0.057 0.000 1.049 169 K CA 1.863 58.102 56.287 -0.079 0.000 0.932 169 K CB -0.465 31.956 32.500 -0.132 0.000 0.717 169 K HN 0.395 nan 8.250 nan 0.000 0.441 170 A N 0.448 123.263 122.820 -0.009 0.000 1.883 170 A HA -0.168 4.152 4.320 0.000 0.000 0.217 170 A C 2.230 179.849 177.584 0.058 0.000 1.186 170 A CA 2.396 54.462 52.037 0.047 0.000 0.624 170 A CB -1.198 17.902 19.000 0.167 0.000 0.822 170 A HN 0.507 nan 8.150 nan 0.000 0.444 171 T N 0.312 114.923 114.554 0.094 0.000 2.759 171 T HA -0.028 4.322 4.350 0.000 0.000 0.269 171 T C 2.165 176.949 174.700 0.139 0.000 1.042 171 T CA 1.576 63.790 62.100 0.190 0.000 1.140 171 T CB -0.440 68.510 68.868 0.137 0.000 0.864 171 T HN 0.614 nan 8.240 nan 0.000 0.455 172 A N 1.182 124.024 122.820 0.037 0.000 1.873 172 A HA -0.001 4.319 4.320 0.000 0.000 0.215 172 A C 2.276 179.824 177.584 -0.061 0.000 1.186 172 A CA 1.160 53.192 52.037 -0.008 0.000 0.616 172 A CB -0.791 18.189 19.000 -0.034 0.000 0.823 172 A HN 0.489 nan 8.150 nan 0.000 0.442 173 I N 0.158 120.660 120.570 -0.114 0.000 2.118 173 I HA -0.296 3.874 4.170 0.000 0.000 0.241 173 I C 2.718 178.779 176.117 -0.093 0.000 1.070 173 I CA 1.762 62.960 61.300 -0.170 0.000 1.327 173 I CB -0.388 37.458 38.000 -0.257 0.000 1.034 173 I HN 0.249 nan 8.210 nan 0.000 0.405 174 S N 0.688 116.313 115.700 -0.125 0.000 2.400 174 S HA -0.218 4.252 4.470 0.000 0.000 0.232 174 S C 2.180 176.413 174.600 -0.613 0.000 1.025 174 S CA 1.332 59.352 58.200 -0.300 0.000 0.993 174 S CB -0.474 62.483 63.200 -0.404 0.000 0.808 174 S HN 0.574 nan 8.310 nan 0.000 0.478 175 A N 1.572 124.113 122.820 -0.466 0.000 1.873 175 A HA 0.194 4.514 4.320 0.000 0.000 0.215 175 A C 2.382 179.986 177.584 0.033 0.000 1.186 175 A CA 1.590 53.491 52.037 -0.226 0.000 0.616 175 A CB -1.093 17.916 19.000 0.015 0.000 0.823 175 A HN 0.527 nan 8.150 nan 0.000 0.442 176 A N -0.616 122.205 122.820 0.003 0.000 1.929 176 A HA -0.058 4.262 4.320 0.000 0.000 0.216 176 A C 1.876 179.469 177.584 0.014 0.000 1.176 176 A CA 1.937 53.997 52.037 0.039 0.000 0.628 176 A CB -0.476 18.557 19.000 0.055 0.000 0.816 176 A HN 0.509 nan 8.150 nan 0.000 0.444 177 E N 0.330 120.528 120.200 -0.003 0.000 2.048 177 E HA -0.189 4.161 4.350 0.000 0.000 0.202 177 E C 1.282 177.852 176.600 -0.050 0.000 1.021 177 E CA 1.528 57.924 56.400 -0.006 0.000 0.825 177 E CB -0.443 29.254 29.700 -0.005 0.000 0.756 177 E HN 0.558 nan 8.360 nan 0.000 0.454 178 L N -0.178 120.991 121.223 -0.090 0.000 2.762 178 L HA 0.157 4.497 4.340 0.000 0.000 0.250 178 L C 0.939 177.626 176.870 -0.305 0.000 1.160 178 L CA 0.269 55.025 54.840 -0.139 0.000 0.951 178 L CB -0.648 41.366 42.059 -0.075 0.000 1.148 178 L HN 0.404 nan 8.230 nan 0.000 0.424 179 G N -0.727 107.956 108.800 -0.196 0.000 2.314 179 G HA2 -0.320 3.640 3.960 0.000 0.000 0.292 179 G HA3 -0.320 3.640 3.960 0.000 0.000 0.292 179 G C -0.305 174.420 174.900 -0.291 0.000 1.059 179 G CA -0.236 44.741 45.100 -0.205 0.000 0.982 179 G HN 0.369 nan 8.290 nan 0.000 0.505 180 Y N -0.798 119.492 120.300 -0.016 0.000 2.446 180 Y HA 0.501 5.051 4.550 0.000 0.000 0.338 180 Y C 1.027 176.915 175.900 -0.020 0.000 1.055 180 Y CA -1.086 57.012 58.100 -0.002 0.000 1.101 180 Y CB 1.426 39.893 38.460 0.012 0.000 1.221 180 Y HN 0.056 nan 8.280 nan 0.000 0.460 181 K N 2.398 122.896 120.400 0.163 0.000 2.228 181 K HA 0.174 4.494 4.320 0.000 0.000 0.284 181 K C -0.751 175.827 176.600 -0.036 0.000 1.088 181 K CA -0.007 56.308 56.287 0.046 0.000 0.941 181 K CB -0.028 32.490 32.500 0.030 0.000 1.158 181 K HN 0.526 nan 8.250 nan 0.000 0.438 182 T N 2.277 116.809 114.554 -0.038 0.000 2.744 182 T HA 0.178 4.528 4.350 0.000 0.000 0.291 182 T C -0.020 174.598 174.700 -0.137 0.000 0.957 182 T CA -0.396 61.652 62.100 -0.086 0.000 1.002 182 T CB 1.116 69.973 68.868 -0.018 0.000 0.919 182 T HN 0.305 nan 8.240 nan 0.000 0.468 183 T N 3.044 117.449 114.554 -0.248 0.000 2.792 183 T HA 0.474 4.824 4.350 0.000 0.000 0.280 183 T C -0.288 174.381 174.700 -0.052 0.000 0.990 183 T CA -0.515 61.482 62.100 -0.171 0.000 0.960 183 T CB 1.258 69.959 68.868 -0.280 0.000 0.939 183 T HN 0.307 nan 8.240 nan 0.000 0.439 184 V N 5.215 125.133 119.914 0.006 0.000 2.328 184 V HA 0.349 4.469 4.120 0.000 0.000 0.278 184 V C -0.149 175.993 176.094 0.079 0.000 1.021 184 V CA -0.725 61.598 62.300 0.037 0.000 0.838 184 V CB 0.969 32.802 31.823 0.018 0.000 0.999 184 V HN 0.742 nan 8.190 nan 0.000 0.447 185 L N 6.131 127.421 121.223 0.112 0.000 2.334 185 L HA 0.291 4.631 4.340 0.000 0.000 0.286 185 L C 1.402 178.397 176.870 0.209 0.000 1.108 185 L CA -0.074 54.862 54.840 0.161 0.000 0.875 185 L CB 0.507 42.630 42.059 0.106 0.000 1.246 185 L HN 0.609 nan 8.230 nan 0.000 0.439 186 L N 1.523 122.838 121.223 0.153 0.000 2.081 186 L HA -0.247 4.093 4.340 0.000 0.000 0.212 186 L C 1.549 178.490 176.870 0.118 0.000 1.080 186 L CA 1.238 56.146 54.840 0.113 0.000 0.754 186 L CB -0.180 41.925 42.059 0.075 0.000 0.893 186 L HN 0.685 nan 8.230 nan 0.000 0.433 187 D N -1.210 119.284 120.400 0.156 0.000 2.310 187 D HA -0.158 4.482 4.640 0.000 0.000 0.212 187 D C 0.761 176.997 176.300 -0.106 0.000 0.965 187 D CA 1.175 55.185 54.000 0.017 0.000 0.879 187 D CB -0.076 40.704 40.800 -0.033 0.000 0.921 187 D HN 0.375 nan 8.370 nan 0.000 0.510 188 Y N 0.037 120.352 120.300 0.025 0.000 2.801 188 Y HA 0.280 4.830 4.550 0.000 0.000 0.318 188 Y C 0.495 176.395 175.900 0.001 0.000 1.073 188 Y CA -0.539 57.571 58.100 0.016 0.000 1.360 188 Y CB -0.126 38.351 38.460 0.028 0.000 1.220 188 Y HN -0.202 nan 8.280 nan 0.000 0.536 189 T N -2.212 112.397 114.554 0.093 0.000 2.868 189 T HA 0.760 5.110 4.350 0.000 0.000 0.306 189 T C -0.943 173.767 174.700 0.016 0.000 1.224 189 T CA -1.089 61.039 62.100 0.047 0.000 1.012 189 T CB 2.844 71.741 68.868 0.048 0.000 1.221 189 T HN -0.063 nan 8.240 nan 0.000 0.499 190 R N 1.422 121.923 120.500 0.002 0.000 2.604 190 R HA 0.578 4.918 4.340 0.000 0.000 0.281 190 R C -3.157 173.150 176.300 0.010 0.000 1.020 190 R CA -2.005 54.098 56.100 0.005 0.000 0.899 190 R CB 2.321 32.623 30.300 0.004 0.000 1.205 190 R HN 0.561 nan 8.270 nan 0.000 0.450 191 P HA 0.331 nan 4.420 nan 0.000 0.284 191 P C 0.762 178.112 177.300 0.083 0.000 1.253 191 P CA -0.452 62.679 63.100 0.052 0.000 0.800 191 P CB 1.067 32.793 31.700 0.043 0.000 0.961 192 I N 0.611 121.265 120.570 0.141 0.000 2.163 192 I HA -0.146 4.024 4.170 0.000 0.000 0.240 192 I C 1.478 177.699 176.117 0.173 0.000 1.081 192 I CA 1.451 62.858 61.300 0.179 0.000 1.353 192 I CB -0.377 37.784 38.000 0.268 0.000 1.054 192 I HN 0.380 nan 8.210 nan 0.000 0.407 193 S N 2.010 117.822 115.700 0.187 0.000 2.465 193 S HA -0.025 4.445 4.470 0.000 0.000 0.280 193 S C 0.659 175.307 174.600 0.080 0.000 1.232 193 S CA -0.622 57.655 58.200 0.128 0.000 1.066 193 S CB 0.123 63.400 63.200 0.128 0.000 0.929 193 S HN 0.369 nan 8.310 nan 0.000 0.494 194 D N 3.228 123.664 120.400 0.061 0.000 2.352 194 D HA 0.023 4.663 4.640 0.000 0.000 0.236 194 D C -0.024 176.294 176.300 0.030 0.000 1.148 194 D CA -0.366 53.659 54.000 0.042 0.000 0.844 194 D CB -0.326 40.496 40.800 0.037 0.000 0.933 194 D HN 0.506 nan 8.370 nan 0.000 0.507 195 D N 1.195 121.614 120.400 0.031 0.000 2.358 195 D HA 0.062 4.702 4.640 0.000 0.000 0.258 195 D C -1.459 174.851 176.300 0.017 0.000 1.223 195 D CA -1.864 52.149 54.000 0.021 0.000 0.886 195 D CB 1.625 42.437 40.800 0.021 0.000 1.120 195 D HN -0.108 nan 8.370 nan 0.000 0.482 196 P HA -0.205 nan 4.420 nan 0.000 0.216 196 P C 1.049 178.354 177.300 0.009 0.000 1.153 196 P CA 1.303 64.409 63.100 0.011 0.000 0.858 196 P CB 0.173 31.878 31.700 0.009 0.000 0.789 197 E N 0.126 120.330 120.200 0.007 0.000 2.058 197 E HA -0.164 4.186 4.350 0.000 0.000 0.194 197 E C 1.884 178.485 176.600 0.002 0.000 0.997 197 E CA 1.511 57.914 56.400 0.005 0.000 0.801 197 E CB -1.533 28.169 29.700 0.004 0.000 0.746 197 E HN -0.057 nan 8.360 nan 0.000 0.450 198 V N 0.936 120.852 119.914 0.003 0.000 2.370 198 V HA -0.288 3.832 4.120 0.000 0.000 0.252 198 V C 2.431 178.519 176.094 -0.010 0.000 1.068 198 V CA 2.122 64.421 62.300 -0.003 0.000 1.061 198 V CB -0.521 31.306 31.823 0.007 0.000 0.656 198 V HN 0.381 nan 8.190 nan 0.000 0.455 199 I N 0.274 120.842 120.570 -0.002 0.000 2.657 199 I HA -0.236 3.934 4.170 0.000 0.000 0.261 199 I C 1.824 177.937 176.117 -0.006 0.000 1.212 199 I CA 1.701 62.998 61.300 -0.004 0.000 1.453 199 I CB -0.532 37.471 38.000 0.005 0.000 1.092 199 I HN 0.458 nan 8.210 nan 0.000 0.452 200 N N 0.050 118.747 118.700 -0.005 0.000 2.439 200 N HA 0.003 4.743 4.740 0.000 0.000 0.176 200 N C 1.661 177.166 175.510 -0.007 0.000 1.029 200 N CA 0.033 53.081 53.050 -0.003 0.000 0.886 200 N CB 0.072 38.560 38.487 0.002 0.000 1.057 200 N HN 0.102 nan 8.380 nan 0.000 0.437 201 K N 0.698 121.090 120.400 -0.013 0.000 2.089 201 K HA -0.132 4.188 4.320 0.000 0.000 0.210 201 K C 1.548 178.133 176.600 -0.025 0.000 1.048 201 K CA 1.189 57.465 56.287 -0.018 0.000 0.926 201 K CB -0.171 32.314 32.500 -0.026 0.000 0.714 201 K HN 0.069 nan 8.250 nan 0.000 0.448 202 V N 0.934 120.826 119.914 -0.037 0.000 2.446 202 V HA -0.150 3.970 4.120 0.000 0.000 0.244 202 V C 2.294 178.371 176.094 -0.029 0.000 1.039 202 V CA 1.232 63.503 62.300 -0.050 0.000 1.045 202 V CB -0.262 31.517 31.823 -0.074 0.000 0.681 202 V HN 0.296 nan 8.190 nan 0.000 0.459 203 K N 0.746 121.136 120.400 -0.015 0.000 2.032 203 K HA -0.247 4.073 4.320 0.000 0.000 0.209 203 K C 2.081 178.685 176.600 0.007 0.000 1.048 203 K CA 2.138 58.423 56.287 -0.002 0.000 0.927 203 K CB -0.069 32.434 32.500 0.004 0.000 0.712 203 K HN 0.759 nan 8.250 nan 0.000 0.441 204 E N -0.581 119.624 120.200 0.009 0.000 2.442 204 E HA -0.110 4.240 4.350 0.000 0.000 0.195 204 E C 1.596 178.215 176.600 0.031 0.000 1.030 204 E CA 0.313 56.724 56.400 0.018 0.000 0.869 204 E CB 0.121 29.829 29.700 0.014 0.000 0.857 204 E HN 0.347 nan 8.360 nan 0.000 0.505 205 E N 1.101 121.317 120.200 0.027 0.000 2.208 205 E HA -0.074 4.276 4.350 0.000 0.000 0.193 205 E C 2.031 178.685 176.600 0.091 0.000 0.988 205 E CA 0.372 56.805 56.400 0.055 0.000 0.828 205 E CB 0.129 29.838 29.700 0.015 0.000 0.763 205 E HN 0.345 nan 8.360 nan 0.000 0.478 206 L N 0.332 121.573 121.223 0.030 0.000 2.095 206 L HA -0.123 4.217 4.340 0.000 0.000 0.204 206 L C 2.415 179.330 176.870 0.075 0.000 1.080 206 L CA 1.042 55.891 54.840 0.016 0.000 0.759 206 L CB -0.174 41.874 42.059 -0.017 0.000 0.914 206 L HN -0.042 nan 8.230 nan 0.000 0.439 207 K N 0.342 120.776 120.400 0.057 0.000 2.211 207 K HA -0.125 4.195 4.320 0.000 0.000 0.204 207 K C 1.959 178.598 176.600 0.065 0.000 1.047 207 K CA 1.216 57.534 56.287 0.052 0.000 0.935 207 K CB -0.266 32.254 32.500 0.032 0.000 0.728 207 K HN 0.268 nan 8.250 nan 0.000 0.452 208 A N 0.524 123.400 122.820 0.094 0.000 2.248 208 A HA -0.121 4.199 4.320 0.000 0.000 0.210 208 A C 0.665 178.260 177.584 0.018 0.000 1.174 208 A CA 1.175 53.252 52.037 0.067 0.000 0.750 208 A CB -0.410 18.639 19.000 0.080 0.000 0.780 208 A HN 0.299 nan 8.150 nan 0.000 0.478 209 H N -1.509 117.555 119.070 -0.009 0.000 2.785 209 H HA 0.234 4.790 4.556 0.000 0.000 0.268 209 H C 0.392 175.713 175.328 -0.011 0.000 1.153 209 H CA -0.160 55.882 56.048 -0.011 0.000 1.111 209 H CB 0.302 30.058 29.762 -0.012 0.000 1.633 209 H HN 0.371 nan 8.280 nan 0.000 0.576 210 N N 0.369 119.114 118.700 0.074 0.000 2.782 210 N HA -0.176 4.564 4.740 0.000 0.000 0.251 210 N C -0.771 174.763 175.510 0.040 0.000 1.101 210 N CA 0.577 53.651 53.050 0.041 0.000 0.764 210 N CB -1.374 37.125 38.487 0.021 0.000 1.122 210 N HN 0.393 nan 8.380 nan 0.000 0.561 211 I N 1.856 122.457 120.570 0.052 0.000 2.312 211 I HA 0.078 4.248 4.170 0.000 0.000 0.291 211 I C 0.811 176.937 176.117 0.015 0.000 1.031 211 I CA -0.551 60.762 61.300 0.022 0.000 1.293 211 I CB 0.590 38.597 38.000 0.013 0.000 1.403 211 I HN 0.152 nan 8.210 nan 0.000 0.484 212 N N 5.780 124.482 118.700 0.004 0.000 2.472 212 N HA 0.340 5.080 4.740 0.000 0.000 0.277 212 N C -0.811 174.709 175.510 0.017 0.000 1.081 212 N CA -0.756 52.301 53.050 0.012 0.000 0.973 212 N CB 1.488 39.983 38.487 0.014 0.000 1.105 212 N HN 0.276 nan 8.380 nan 0.000 0.470 213 V N 2.799 122.729 119.914 0.027 0.000 2.260 213 V HA 0.147 4.267 4.120 0.000 0.000 0.262 213 V C 0.471 176.595 176.094 0.049 0.000 1.163 213 V CA -0.848 61.473 62.300 0.035 0.000 1.194 213 V CB -0.396 31.443 31.823 0.027 0.000 1.339 213 V HN 0.664 nan 8.190 nan 0.000 0.492 214 V N -1.632 118.321 119.914 0.064 0.000 2.732 214 V HA 0.455 4.575 4.120 0.000 0.000 0.297 214 V C 1.014 177.166 176.094 0.097 0.000 1.060 214 V CA -0.097 62.249 62.300 0.077 0.000 1.038 214 V CB 1.450 33.324 31.823 0.085 0.000 1.003 214 V HN 0.411 nan 8.190 nan 0.000 0.481 215 D N 1.927 122.382 120.400 0.091 0.000 2.096 215 D HA -0.022 4.618 4.640 0.000 0.000 0.200 215 D C 0.983 177.380 176.300 0.162 0.000 0.980 215 D CA 1.706 55.770 54.000 0.106 0.000 0.860 215 D CB 0.098 40.944 40.800 0.076 0.000 1.005 215 D HN 0.778 nan 8.370 nan 0.000 0.449 216 K N 0.000 120.489 120.400 0.148 0.000 2.780 216 K HA 0.000 4.320 4.320 0.000 0.000 0.191 216 K CA 0.000 56.405 56.287 0.196 0.000 0.838 216 K CB 0.000 32.585 32.500 0.141 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543