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 1s3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDXGFT DATA SEQUENCE DPDEKXPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 K N 1.644 122.040 120.400 -0.007 0.000 2.338 2 K HA 0.869 5.171 4.320 -0.030 0.000 0.290 2 K C 0.389 176.990 176.600 0.002 0.000 1.069 2 K CA 0.211 56.495 56.287 -0.005 0.000 0.941 2 K CB -0.611 31.886 32.500 -0.005 0.000 1.023 2 K HN 2.140 nan 8.250 nan 0.000 0.477 3 A N 2.093 124.917 122.820 0.006 0.000 2.498 3 A HA 0.333 4.635 4.320 -0.030 0.000 0.239 3 A C 1.428 179.020 177.584 0.013 0.000 1.068 3 A CA -0.032 52.013 52.037 0.014 0.000 0.766 3 A CB 0.456 19.470 19.000 0.023 0.000 1.003 3 A HN 0.888 nan 8.150 nan 0.000 0.497 4 V N 1.834 121.756 119.914 0.013 0.000 2.951 4 V HA 0.209 4.311 4.120 -0.030 0.000 0.255 4 V C 0.937 177.041 176.094 0.016 0.000 1.088 4 V CA 2.068 64.375 62.300 0.012 0.000 1.109 4 V CB -1.060 30.769 31.823 0.010 0.000 0.724 4 V HN 1.034 nan 8.190 nan 0.000 0.471 5 V N -1.529 118.398 119.914 0.020 0.000 3.178 5 V HA 0.677 4.779 4.120 -0.030 0.000 0.302 5 V C -3.050 173.064 176.094 0.034 0.000 1.262 5 V CA -2.434 59.881 62.300 0.025 0.000 1.030 5 V CB 2.057 33.894 31.823 0.023 0.000 1.074 5 V HN -0.052 nan 8.190 nan 0.000 0.438 6 P HA 0.339 nan 4.420 nan 0.000 0.268 6 P C 0.545 177.880 177.300 0.059 0.000 1.205 6 P CA 0.962 64.096 63.100 0.056 0.000 0.771 6 P CB 0.828 32.564 31.700 0.060 0.000 0.858 7 T N -1.733 112.864 114.554 0.072 0.000 3.016 7 T HA 0.223 4.555 4.350 -0.030 0.000 0.271 7 T C 0.913 175.666 174.700 0.089 0.000 0.968 7 T CA -0.161 61.980 62.100 0.069 0.000 0.891 7 T CB -0.378 68.526 68.868 0.059 0.000 1.149 7 T HN 0.387 nan 8.240 nan 0.000 0.524 8 G N 1.955 110.825 108.800 0.115 0.000 2.346 8 G HA2 0.405 4.346 3.960 -0.030 0.000 0.275 8 G HA3 0.405 4.346 3.960 -0.030 0.000 0.275 8 G C -0.544 174.386 174.900 0.050 0.000 1.190 8 G CA -0.490 44.684 45.100 0.124 0.000 1.015 8 G HN 0.423 nan 8.290 nan 0.000 0.441 9 K N 3.469 123.905 120.400 0.059 0.000 2.389 9 K HA 0.261 4.563 4.320 -0.030 0.000 0.261 9 K C -0.267 176.363 176.600 0.050 0.000 1.014 9 K CA -0.708 55.629 56.287 0.084 0.000 0.920 9 K CB 1.597 34.158 32.500 0.101 0.000 1.149 9 K HN 0.292 nan 8.250 nan 0.000 0.444 10 I N 3.060 123.617 120.570 -0.021 0.000 2.396 10 I HA 0.120 4.272 4.170 -0.030 0.000 0.292 10 I C -0.238 175.919 176.117 0.067 0.000 0.999 10 I CA -0.627 60.623 61.300 -0.084 0.000 1.310 10 I CB 0.450 38.267 38.000 -0.304 0.000 1.404 10 I HN 0.543 nan 8.210 nan 0.000 0.496 11 Y N 7.060 127.340 120.300 -0.033 0.000 2.417 11 Y HA 0.412 4.950 4.550 -0.020 0.000 0.336 11 Y C -0.676 175.136 175.900 -0.146 0.000 0.961 11 Y CA -0.924 57.188 58.100 0.020 0.000 1.215 11 Y CB 1.187 39.665 38.460 0.030 0.000 1.120 11 Y HN 0.458 nan 8.280 nan 0.000 0.499 12 L N 6.996 127.943 121.223 -0.460 0.000 2.282 12 L HA 0.574 4.896 4.340 -0.030 0.000 0.287 12 L C 0.264 176.888 176.870 -0.410 0.000 1.075 12 L CA -0.020 54.614 54.840 -0.343 0.000 0.839 12 L CB 0.066 42.050 42.059 -0.126 0.000 1.219 12 L HN 0.773 nan 8.230 nan 0.000 0.434 13 G N 2.850 111.316 108.800 -0.557 0.000 2.367 13 G HA2 0.572 4.514 3.960 -0.030 0.000 0.314 13 G HA3 0.572 4.514 3.960 -0.030 0.000 0.314 13 G C -0.942 174.116 174.900 0.263 0.000 1.130 13 G CA -0.056 44.959 45.100 -0.141 0.000 0.864 13 G HN 0.756 nan 8.290 nan 0.000 0.486 14 S N 2.084 118.032 115.700 0.413 0.000 2.614 14 S HA 0.550 5.002 4.470 -0.030 0.000 0.280 14 S C -3.159 171.715 174.600 0.457 0.000 1.111 14 S CA -0.756 57.714 58.200 0.450 0.000 0.847 14 S CB 1.561 65.029 63.200 0.446 0.000 1.079 14 S HN 0.344 nan 8.310 nan 0.000 0.452 15 P HA 0.437 nan 4.420 nan 0.000 0.272 15 P C -0.796 176.596 177.300 0.153 0.000 1.240 15 P CA -0.141 63.095 63.100 0.227 0.000 0.791 15 P CB 0.193 31.963 31.700 0.117 0.000 0.978 16 F N -0.388 119.354 119.950 -0.347 0.000 2.671 16 F HA 0.333 4.842 4.527 -0.029 0.000 0.384 16 F C 0.989 176.577 175.800 -0.352 0.000 1.351 16 F CA -0.333 57.338 58.000 -0.548 0.000 1.151 16 F CB -0.503 37.593 39.000 -1.508 0.000 1.147 16 F HN 0.255 nan 8.300 nan 0.000 0.513 17 Y N -0.463 119.712 120.300 -0.208 0.000 2.254 17 Y HA 0.316 4.848 4.550 -0.030 0.000 0.274 17 Y C 1.557 177.328 175.900 -0.215 0.000 1.093 17 Y CA 0.434 58.430 58.100 -0.174 0.000 1.105 17 Y CB -1.112 37.301 38.460 -0.079 0.000 1.041 17 Y HN 0.141 nan 8.280 nan 0.000 0.489 18 S N 0.915 116.515 115.700 -0.166 0.000 2.580 18 S HA -0.026 4.426 4.470 -0.030 0.000 0.266 18 S C 0.307 174.779 174.600 -0.213 0.000 1.354 18 S CA 0.169 58.275 58.200 -0.156 0.000 1.008 18 S CB 0.267 63.400 63.200 -0.113 0.000 0.898 18 S HN 0.592 nan 8.310 nan 0.000 0.555 19 D N 1.117 121.412 120.400 -0.175 0.000 2.183 19 D HA -0.010 4.611 4.640 -0.030 0.000 0.203 19 D C 2.187 178.383 176.300 -0.174 0.000 0.969 19 D CA 1.391 55.280 54.000 -0.184 0.000 0.842 19 D CB -0.588 40.133 40.800 -0.130 0.000 0.957 19 D HN 0.681 nan 8.370 nan 0.000 0.484 20 A N 1.466 124.196 122.820 -0.150 0.000 1.845 20 A HA -0.247 4.055 4.320 -0.030 0.000 0.215 20 A C 2.163 179.626 177.584 -0.201 0.000 1.195 20 A CA 1.425 53.368 52.037 -0.156 0.000 0.616 20 A CB -0.749 18.171 19.000 -0.133 0.000 0.832 20 A HN 0.181 nan 8.150 nan 0.000 0.443 21 Q N -1.032 118.653 119.800 -0.192 0.000 2.112 21 Q HA -0.247 4.075 4.340 -0.030 0.000 0.206 21 Q C 2.563 178.473 176.000 -0.150 0.000 0.987 21 Q CA 2.267 57.969 55.803 -0.168 0.000 0.858 21 Q CB -0.444 28.225 28.738 -0.115 0.000 0.905 21 Q HN 0.720 nan 8.270 nan 0.000 0.420 22 R N 1.489 121.827 120.500 -0.271 0.000 2.096 22 R HA -0.166 4.155 4.340 -0.030 0.000 0.235 22 R C 1.715 177.936 176.300 -0.131 0.000 1.127 22 R CA 1.783 57.675 56.100 -0.346 0.000 0.968 22 R CB -1.048 28.916 30.300 -0.561 0.000 0.861 22 R HN 0.474 nan 8.270 nan 0.000 0.440 23 E N 0.002 120.121 120.200 -0.135 0.000 2.047 23 E HA -0.129 4.203 4.350 -0.030 0.000 0.191 23 E C 2.438 179.011 176.600 -0.045 0.000 0.987 23 E CA 1.119 57.470 56.400 -0.081 0.000 0.799 23 E CB -0.107 29.541 29.700 -0.086 0.000 0.752 23 E HN 0.554 nan 8.360 nan 0.000 0.449 24 R N 0.797 121.225 120.500 -0.121 0.000 2.083 24 R HA -0.147 4.175 4.340 -0.030 0.000 0.237 24 R C 2.419 178.771 176.300 0.087 0.000 1.137 24 R CA 1.349 57.381 56.100 -0.114 0.000 0.951 24 R CB -0.439 29.530 30.300 -0.552 0.000 0.851 24 R HN 0.114 nan 8.270 nan 0.000 0.434 25 A N 1.360 124.190 122.820 0.017 0.000 1.877 25 A HA -0.115 4.187 4.320 -0.030 0.000 0.216 25 A C 2.415 179.901 177.584 -0.163 0.000 1.186 25 A CA 1.701 53.693 52.037 -0.074 0.000 0.620 25 A CB -0.754 18.232 19.000 -0.023 0.000 0.822 25 A HN 0.410 nan 8.150 nan 0.000 0.443 26 A N -0.646 122.132 122.820 -0.070 0.000 1.972 26 A HA 0.046 4.348 4.320 -0.030 0.000 0.219 26 A C 2.347 179.891 177.584 -0.067 0.000 1.169 26 A CA 2.713 54.703 52.037 -0.078 0.000 0.635 26 A CB -0.779 18.206 19.000 -0.025 0.000 0.810 26 A HN 0.690 nan 8.150 nan 0.000 0.446 27 K N -0.625 119.774 120.400 -0.003 0.000 2.044 27 K HA 0.336 4.638 4.320 -0.030 0.000 0.204 27 K C 2.440 178.959 176.600 -0.135 0.000 1.049 27 K CA 1.616 57.885 56.287 -0.030 0.000 0.945 27 K CB -1.466 31.093 32.500 0.098 0.000 0.724 27 K HN 0.886 nan 8.250 nan 0.000 0.440 28 A N 1.819 124.654 122.820 0.024 0.000 1.917 28 A HA -0.261 4.040 4.320 -0.030 0.000 0.219 28 A C 2.369 179.884 177.584 -0.115 0.000 1.182 28 A CA 2.288 54.320 52.037 -0.009 0.000 0.633 28 A CB -0.427 18.739 19.000 0.278 0.000 0.819 28 A HN 0.638 nan 8.150 nan 0.000 0.448 29 K N -0.711 119.596 120.400 -0.154 0.000 2.026 29 K HA -0.090 4.212 4.320 -0.030 0.000 0.208 29 K C 2.413 178.931 176.600 -0.135 0.000 1.048 29 K CA 1.642 57.820 56.287 -0.182 0.000 0.929 29 K CB -0.398 31.960 32.500 -0.236 0.000 0.713 29 K HN 0.614 nan 8.250 nan 0.000 0.439 30 E N 1.825 121.950 120.200 -0.126 0.000 2.058 30 E HA -0.163 4.169 4.350 -0.030 0.000 0.194 30 E C 1.944 178.480 176.600 -0.106 0.000 0.997 30 E CA 1.430 57.768 56.400 -0.103 0.000 0.801 30 E CB -0.962 28.681 29.700 -0.095 0.000 0.746 30 E HN 0.254 nan 8.360 nan 0.000 0.450 31 L N -0.415 120.716 121.223 -0.154 0.000 1.961 31 L HA -0.133 4.188 4.340 -0.030 0.000 0.210 31 L C 3.006 179.839 176.870 -0.061 0.000 1.072 31 L CA 1.550 56.304 54.840 -0.143 0.000 0.749 31 L CB -0.525 41.374 42.059 -0.267 0.000 0.889 31 L HN 0.302 nan 8.230 nan 0.000 0.432 32 L N -0.211 120.982 121.223 -0.049 0.000 2.137 32 L HA -0.262 4.060 4.340 -0.030 0.000 0.213 32 L C 2.709 179.570 176.870 -0.015 0.000 1.085 32 L CA 1.143 55.982 54.840 -0.001 0.000 0.760 32 L CB -0.804 41.218 42.059 -0.061 0.000 0.893 32 L HN 0.321 nan 8.230 nan 0.000 0.434 33 A N 0.135 122.927 122.820 -0.047 0.000 2.125 33 A HA -0.154 4.148 4.320 -0.030 0.000 0.219 33 A C 2.508 180.083 177.584 -0.014 0.000 1.156 33 A CA 1.960 53.973 52.037 -0.039 0.000 0.671 33 A CB -0.525 18.443 19.000 -0.054 0.000 0.794 33 A HN 0.422 nan 8.150 nan 0.000 0.459 34 K N -0.222 120.174 120.400 -0.006 0.000 2.334 34 K HA 0.117 4.418 4.320 -0.030 0.000 0.195 34 K C 0.726 177.345 176.600 0.032 0.000 1.045 34 K CA 0.321 56.611 56.287 0.006 0.000 1.004 34 K CB -0.472 32.025 32.500 -0.006 0.000 0.837 34 K HN 0.478 nan 8.250 nan 0.000 0.510 35 N N 1.946 120.683 118.700 0.061 0.000 2.452 35 N HA 0.026 4.748 4.740 -0.030 0.000 0.266 35 N C -1.807 173.760 175.510 0.095 0.000 1.209 35 N CA -1.661 51.454 53.050 0.108 0.000 0.929 35 N CB 1.717 40.334 38.487 0.216 0.000 1.063 35 N HN 0.125 nan 8.380 nan 0.000 0.472 36 P HA -0.044 nan 4.420 nan 0.000 0.237 36 P C 0.692 178.039 177.300 0.079 0.000 1.178 36 P CA 0.635 63.772 63.100 0.061 0.000 0.766 36 P CB 0.232 31.956 31.700 0.041 0.000 0.876 37 S N -1.255 114.519 115.700 0.123 0.000 2.575 37 S HA 0.138 4.590 4.470 -0.030 0.000 0.215 37 S C 0.846 175.554 174.600 0.179 0.000 0.966 37 S CA -0.411 57.877 58.200 0.147 0.000 0.911 37 S CB -0.706 62.596 63.200 0.169 0.000 0.780 37 S HN 0.021 nan 8.310 nan 0.000 0.514 38 I N 1.494 122.154 120.570 0.150 0.000 2.385 38 I HA 0.476 4.628 4.170 -0.030 0.000 0.294 38 I C 1.028 177.181 176.117 0.060 0.000 0.988 38 I CA -0.480 60.868 61.300 0.080 0.000 1.265 38 I CB 1.706 39.714 38.000 0.012 0.000 1.388 38 I HN 0.230 nan 8.210 nan 0.000 0.480 39 A N 5.123 127.982 122.820 0.066 0.000 2.108 39 A HA 0.144 4.446 4.320 -0.030 0.000 0.206 39 A C 0.512 178.180 177.584 0.140 0.000 1.212 39 A CA 0.673 52.761 52.037 0.085 0.000 0.843 39 A CB 0.289 19.338 19.000 0.081 0.000 0.902 39 A HN 0.793 nan 8.150 nan 0.000 0.477 40 H N -1.169 117.900 119.070 -0.000 0.000 3.094 40 H HA 0.491 5.028 4.556 -0.031 0.000 0.346 40 H C -2.534 172.791 175.328 -0.006 0.000 1.238 40 H CA -0.259 55.794 56.048 0.008 0.000 1.209 40 H CB 1.662 31.441 29.762 0.029 0.000 1.911 40 H HN -0.032 nan 8.280 nan 0.000 0.540 41 V N 5.313 124.817 119.914 -0.683 0.000 2.531 41 V HA 0.293 4.395 4.120 -0.030 0.000 0.301 41 V C -0.742 175.064 176.094 -0.480 0.000 1.034 41 V CA -0.714 61.335 62.300 -0.417 0.000 0.865 41 V CB 1.728 33.379 31.823 -0.287 0.000 0.995 41 V HN 0.543 nan 8.190 nan 0.000 0.424 42 F N 5.969 125.766 119.950 -0.255 0.000 2.444 42 F HA 0.735 5.247 4.527 -0.025 0.000 0.342 42 F C -1.168 174.544 175.800 -0.145 0.000 1.121 42 F CA -1.150 56.792 58.000 -0.096 0.000 0.997 42 F CB 1.425 40.492 39.000 0.112 0.000 1.130 42 F HN 0.424 nan 8.300 nan 0.000 0.454 43 F N 9.733 129.071 119.950 -1.020 0.000 2.445 43 F HA 0.485 4.994 4.527 -0.030 0.000 0.348 43 F C -1.825 173.309 175.800 -1.110 0.000 1.125 43 F CA -2.976 54.517 58.000 -0.844 0.000 0.983 43 F CB 1.312 40.017 39.000 -0.491 0.000 1.198 43 F HN 0.332 nan 8.300 nan 0.000 0.436 44 P HA -0.223 nan 4.420 nan 0.000 0.217 44 P C 1.253 177.938 177.300 -1.025 0.000 1.148 44 P CA 1.645 64.118 63.100 -1.044 0.000 0.828 44 P CB -0.073 31.191 31.700 -0.728 0.000 0.783 45 F N -0.393 118.844 119.950 -1.188 0.000 2.811 45 F HA 0.069 4.580 4.527 -0.028 0.000 0.301 45 F C 1.324 176.826 175.800 -0.495 0.000 1.151 45 F CA 0.059 57.553 58.000 -0.844 0.000 1.412 45 F CB -0.454 37.777 39.000 -1.281 0.000 1.113 45 F HN -0.147 nan 8.300 nan 0.000 0.579 49 F N 0.846 120.837 119.950 0.067 0.000 2.425 49 F HA 0.766 5.277 4.527 -0.026 0.000 0.331 49 F C 0.059 176.009 175.800 0.250 0.000 1.085 49 F CA -0.330 57.708 58.000 0.062 0.000 1.028 49 F CB 2.352 41.283 39.000 -0.116 0.000 1.177 49 F HN 0.389 nan 8.300 nan 0.000 0.487 50 T N 4.393 118.566 114.554 -0.635 0.000 2.812 50 T HA 0.170 4.502 4.350 -0.030 0.000 0.282 50 T C -1.437 172.864 174.700 -0.666 0.000 0.990 50 T CA -0.540 61.345 62.100 -0.359 0.000 0.960 50 T CB 0.908 69.646 68.868 -0.216 0.000 0.948 50 T HN 0.479 nan 8.240 nan 0.000 0.438 51 D N 4.624 124.945 120.400 -0.132 0.000 2.396 51 D HA 0.219 4.841 4.640 -0.030 0.000 0.225 51 D C -1.255 175.037 176.300 -0.013 0.000 1.121 51 D CA -2.389 51.628 54.000 0.029 0.000 0.853 51 D CB 1.432 42.421 40.800 0.315 0.000 1.043 51 D HN 0.149 nan 8.370 nan 0.000 0.500 52 P HA -0.059 nan 4.420 nan 0.000 0.240 52 P C -0.229 177.073 177.300 0.003 0.000 1.186 52 P CA 0.576 63.659 63.100 -0.028 0.000 0.755 52 P CB 0.512 32.195 31.700 -0.028 0.000 0.870 53 D N -0.876 119.540 120.400 0.027 0.000 2.454 53 D HA 0.024 4.645 4.640 -0.030 0.000 0.219 53 D C 0.392 176.704 176.300 0.020 0.000 1.081 53 D CA 0.178 54.196 54.000 0.031 0.000 0.867 53 D CB -0.030 40.801 40.800 0.053 0.000 1.054 53 D HN 0.234 nan 8.370 nan 0.000 0.500 54 E N 1.717 121.928 120.200 0.018 0.000 2.220 54 E HA 0.315 4.647 4.350 -0.030 0.000 0.272 54 E C 0.599 177.183 176.600 -0.026 0.000 1.099 54 E CA -0.044 56.350 56.400 -0.010 0.000 0.907 54 E CB 0.621 30.297 29.700 -0.040 0.000 1.022 54 E HN 0.161 nan 8.360 nan 0.000 0.428 58 E N 1.160 121.262 120.200 -0.163 0.000 2.317 58 E HA 0.626 4.958 4.350 -0.030 0.000 0.270 58 E C -0.463 176.059 176.600 -0.130 0.000 0.885 58 E CA -0.928 55.401 56.400 -0.119 0.000 0.760 58 E CB 1.398 31.053 29.700 -0.075 0.000 1.227 58 E HN 0.549 nan 8.360 nan 0.000 0.434 59 I N 1.874 122.397 120.570 -0.078 0.000 2.598 59 I HA 0.360 4.512 4.170 -0.030 0.000 0.284 59 I C 1.671 177.775 176.117 -0.022 0.000 1.140 59 I CA 1.946 63.225 61.300 -0.035 0.000 1.420 59 I CB 0.502 38.523 38.000 0.035 0.000 1.387 59 I HN 1.097 nan 8.210 nan 0.000 0.553 60 G N 4.197 112.988 108.800 -0.014 0.000 2.213 60 G HA2 -0.185 3.757 3.960 -0.030 0.000 0.236 60 G HA3 -0.185 3.757 3.960 -0.030 0.000 0.236 60 G C 0.514 175.400 174.900 -0.024 0.000 0.991 60 G CA -0.154 44.944 45.100 -0.003 0.000 0.629 60 G HN 0.930 nan 8.290 nan 0.000 0.517 61 G N -0.365 108.402 108.800 -0.056 0.000 2.525 61 G HA2 0.558 4.500 3.960 -0.030 0.000 0.287 61 G HA3 0.558 4.500 3.960 -0.030 0.000 0.287 61 G C 0.229 175.090 174.900 -0.064 0.000 1.350 61 G CA -0.589 44.475 45.100 -0.060 0.000 1.039 61 G HN 0.364 nan 8.290 nan 0.000 0.513 62 I N 1.188 121.725 120.570 -0.055 0.000 2.471 62 I HA 0.255 4.407 4.170 -0.030 0.000 0.286 62 I C 0.150 176.226 176.117 -0.069 0.000 1.079 62 I CA -0.115 61.160 61.300 -0.041 0.000 1.398 62 I CB 0.655 38.639 38.000 -0.026 0.000 1.403 62 I HN 0.238 nan 8.210 nan 0.000 0.530 63 R N 3.854 124.326 120.500 -0.047 0.000 2.732 63 R HA 0.411 4.733 4.340 -0.030 0.000 0.278 63 R C 0.002 176.338 176.300 0.061 0.000 0.976 63 R CA -0.792 55.270 56.100 -0.063 0.000 0.963 63 R CB 1.534 31.773 30.300 -0.101 0.000 1.150 63 R HN 0.702 nan 8.270 nan 0.000 0.478 64 S N 0.341 116.101 115.700 0.100 0.000 2.579 64 S HA 0.019 4.470 4.470 -0.030 0.000 0.275 64 S C 1.194 175.910 174.600 0.194 0.000 1.345 64 S CA -0.469 57.814 58.200 0.138 0.000 1.031 64 S CB 0.650 63.944 63.200 0.156 0.000 0.892 64 S HN 0.608 nan 8.310 nan 0.000 0.529 65 M N 2.481 122.156 119.600 0.125 0.000 2.229 65 M HA 0.026 4.488 4.480 -0.030 0.000 0.264 65 M C 1.666 178.022 176.300 0.093 0.000 1.063 65 M CA 1.244 56.600 55.300 0.094 0.000 1.114 65 M CB -0.949 31.680 32.600 0.048 0.000 1.387 65 M HN 0.679 nan 8.290 nan 0.000 0.420 66 V N -1.158 118.832 119.914 0.126 0.000 2.295 66 V HA -0.283 3.819 4.120 -0.030 0.000 0.246 66 V C 1.988 178.146 176.094 0.107 0.000 1.049 66 V CA 2.080 64.444 62.300 0.107 0.000 1.024 66 V CB -0.945 30.988 31.823 0.183 0.000 0.648 66 V HN 0.783 nan 8.190 nan 0.000 0.447 67 W N 1.105 122.474 121.300 0.114 0.000 2.358 67 W HA -0.158 4.487 4.660 -0.026 0.000 0.303 67 W C 2.672 179.209 176.519 0.030 0.000 1.208 67 W CA 1.686 59.134 57.345 0.171 0.000 1.274 67 W CB -0.166 29.416 29.460 0.202 0.000 1.138 67 W HN 0.040 nan 8.180 nan 0.000 0.515 68 R N 0.106 120.744 120.500 0.230 0.000 2.083 68 R HA -0.189 4.133 4.340 -0.030 0.000 0.237 68 R C 1.877 178.076 176.300 -0.168 0.000 1.137 68 R CA 1.952 58.070 56.100 0.030 0.000 0.951 68 R CB -0.823 29.552 30.300 0.126 0.000 0.851 68 R HN 0.147 nan 8.270 nan 0.000 0.434 69 D N 0.369 120.693 120.400 -0.127 0.000 2.097 69 D HA -0.133 4.488 4.640 -0.030 0.000 0.195 69 D C 1.855 178.011 176.300 -0.241 0.000 0.989 69 D CA 1.634 55.557 54.000 -0.128 0.000 0.827 69 D CB -0.291 40.447 40.800 -0.103 0.000 0.966 69 D HN 0.262 nan 8.370 nan 0.000 0.456 70 A N 0.329 122.877 122.820 -0.454 0.000 1.902 70 A HA -0.159 4.143 4.320 -0.030 0.000 0.217 70 A C 2.378 179.622 177.584 -0.565 0.000 1.181 70 A CA 2.180 53.811 52.037 -0.677 0.000 0.623 70 A CB -0.822 17.282 19.000 -1.493 0.000 0.818 70 A HN 0.236 nan 8.150 nan 0.000 0.443 71 T N -1.744 112.415 114.554 -0.658 0.000 2.812 71 T HA -0.113 4.219 4.350 -0.030 0.000 0.264 71 T C 1.831 176.321 174.700 -0.349 0.000 1.042 71 T CA 1.475 63.210 62.100 -0.609 0.000 1.140 71 T CB -0.427 67.757 68.868 -1.140 0.000 0.870 71 T HN 0.558 nan 8.240 nan 0.000 0.445 72 Y N 2.113 122.170 120.300 -0.404 0.000 2.181 72 Y HA -0.173 4.358 4.550 -0.032 0.000 0.288 72 Y C 2.663 178.410 175.900 -0.255 0.000 1.146 72 Y CA 1.563 59.486 58.100 -0.294 0.000 1.164 72 Y CB -0.458 37.850 38.460 -0.254 0.000 0.982 72 Y HN 0.060 nan 8.280 nan 0.000 0.515 73 Q N 0.756 120.389 119.800 -0.277 0.000 2.119 73 Q HA -0.173 4.149 4.340 -0.030 0.000 0.201 73 Q C 1.836 177.641 176.000 -0.325 0.000 0.972 73 Q CA 2.017 57.620 55.803 -0.334 0.000 0.847 73 Q CB -0.557 28.047 28.738 -0.223 0.000 0.903 73 Q HN 0.447 nan 8.270 nan 0.000 0.433 74 N N 0.719 119.257 118.700 -0.270 0.000 2.149 74 N HA -0.140 4.582 4.740 -0.030 0.000 0.188 74 N C 0.974 176.369 175.510 -0.192 0.000 1.019 74 N CA 1.504 54.437 53.050 -0.195 0.000 0.857 74 N CB -0.266 38.165 38.487 -0.093 0.000 0.997 74 N HN 0.359 nan 8.380 nan 0.000 0.426 75 D N 0.444 120.730 120.400 -0.189 0.000 2.123 75 D HA -0.004 4.617 4.640 -0.030 0.000 0.200 75 D C 2.162 178.263 176.300 -0.332 0.000 0.976 75 D CA 0.361 54.304 54.000 -0.094 0.000 0.831 75 D CB -0.238 40.495 40.800 -0.110 0.000 0.974 75 D HN 0.221 nan 8.370 nan 0.000 0.469 76 L N 0.530 121.434 121.223 -0.531 0.000 2.093 76 L HA -0.127 4.195 4.340 -0.030 0.000 0.208 76 L C 2.385 179.015 176.870 -0.401 0.000 1.085 76 L CA 1.071 55.555 54.840 -0.595 0.000 0.755 76 L CB -0.696 40.959 42.059 -0.674 0.000 0.904 76 L HN 0.035 nan 8.230 nan 0.000 0.435 77 T N -0.130 114.211 114.554 -0.354 0.000 2.746 77 T HA -0.126 4.206 4.350 -0.030 0.000 0.267 77 T C 1.829 176.309 174.700 -0.366 0.000 1.039 77 T CA 1.384 63.300 62.100 -0.305 0.000 1.142 77 T CB -0.416 68.280 68.868 -0.287 0.000 0.866 77 T HN 0.569 nan 8.240 nan 0.000 0.444 78 G N 1.062 109.562 108.800 -0.500 0.000 2.422 78 G HA2 -0.133 3.809 3.960 -0.030 0.000 0.218 78 G HA3 -0.133 3.809 3.960 -0.030 0.000 0.218 78 G C 1.520 176.288 174.900 -0.220 0.000 1.146 78 G CA 0.445 45.220 45.100 -0.541 0.000 0.769 78 G HN 0.491 nan 8.290 nan 0.000 0.547 79 I N 0.677 120.995 120.570 -0.420 0.000 2.315 79 I HA -0.146 4.006 4.170 -0.030 0.000 0.248 79 I C 3.015 179.043 176.117 -0.148 0.000 1.117 79 I CA 1.149 62.212 61.300 -0.396 0.000 1.404 79 I CB -0.150 37.566 38.000 -0.473 0.000 1.071 79 I HN 0.288 nan 8.210 nan 0.000 0.419 80 S N 1.367 116.981 115.700 -0.144 0.000 2.348 80 S HA -0.195 4.257 4.470 -0.030 0.000 0.221 80 S C 1.880 176.443 174.600 -0.063 0.000 1.033 80 S CA 1.825 59.981 58.200 -0.074 0.000 1.010 80 S CB -0.278 62.868 63.200 -0.089 0.000 0.891 80 S HN 0.414 nan 8.310 nan 0.000 0.442 81 N N 2.043 120.684 118.700 -0.098 0.000 2.244 81 N HA 0.098 4.820 4.740 -0.030 0.000 0.183 81 N C 0.777 176.277 175.510 -0.018 0.000 1.016 81 N CA 0.864 53.867 53.050 -0.078 0.000 0.866 81 N CB -0.947 37.459 38.487 -0.135 0.000 0.980 81 N HN 0.546 nan 8.380 nan 0.000 0.430 82 A N 0.473 123.302 122.820 0.015 0.000 2.425 82 A HA 0.246 4.548 4.320 -0.030 0.000 0.242 82 A C 1.389 179.017 177.584 0.074 0.000 1.077 82 A CA 0.403 52.489 52.037 0.081 0.000 0.781 82 A CB 0.198 19.288 19.000 0.150 0.000 1.020 82 A HN 0.385 nan 8.150 nan 0.000 0.494 83 T N -2.916 111.694 114.554 0.093 0.000 3.015 83 T HA 0.283 4.615 4.350 -0.030 0.000 0.250 83 T C 0.526 175.309 174.700 0.138 0.000 1.057 83 T CA 0.611 62.772 62.100 0.102 0.000 1.066 83 T CB -1.209 67.722 68.868 0.105 0.000 0.959 83 T HN 1.758 nan 8.240 nan 0.000 0.488 84 C N -0.441 118.950 119.300 0.152 0.000 3.307 84 C HA 0.892 5.334 4.460 -0.030 0.000 0.333 84 C C 0.056 175.160 174.990 0.190 0.000 1.291 84 C CA -0.806 58.330 59.018 0.197 0.000 1.273 84 C CB 1.243 29.152 27.740 0.282 0.000 1.580 84 C HN 0.543 nan 8.230 nan 0.000 0.481 85 G N 0.527 109.477 108.800 0.251 0.000 2.416 85 G HA2 0.679 4.621 3.960 -0.030 0.000 0.329 85 G HA3 0.679 4.621 3.960 -0.030 0.000 0.329 85 G C -1.384 173.597 174.900 0.135 0.000 1.173 85 G CA -0.608 44.626 45.100 0.224 0.000 0.929 85 G HN 1.297 nan 8.290 nan 0.000 0.475 86 V N 1.935 121.751 119.914 -0.163 0.000 2.409 86 V HA 0.429 4.530 4.120 -0.030 0.000 0.290 86 V C -1.174 174.766 176.094 -0.257 0.000 1.017 86 V CA -0.593 61.679 62.300 -0.048 0.000 0.841 86 V CB 0.940 32.758 31.823 -0.009 0.000 1.003 86 V HN 0.599 nan 8.190 nan 0.000 0.426 87 F N 5.017 125.082 119.950 0.190 0.000 2.375 87 F HA 0.489 4.995 4.527 -0.034 0.000 0.361 87 F C -0.018 175.948 175.800 0.278 0.000 1.117 87 F CA -0.850 57.295 58.000 0.242 0.000 1.037 87 F CB 1.607 40.747 39.000 0.233 0.000 1.192 87 F HN 0.214 nan 8.300 nan 0.000 0.452 88 L N 5.239 126.715 121.223 0.421 0.000 2.451 88 L HA 0.008 4.330 4.340 -0.030 0.000 0.272 88 L C -0.479 176.682 176.870 0.486 0.000 1.258 88 L CA -0.266 54.843 54.840 0.448 0.000 1.132 88 L CB -1.701 40.562 42.059 0.340 0.000 1.361 88 L HN 0.402 nan 8.230 nan 0.000 0.438 89 Y N 2.075 122.562 120.300 0.311 0.000 2.436 89 Y HA 0.109 4.642 4.550 -0.030 0.000 0.343 89 Y C 0.749 176.784 175.900 0.225 0.000 1.008 89 Y CA -0.362 57.877 58.100 0.233 0.000 1.241 89 Y CB 0.378 38.922 38.460 0.141 0.000 1.153 89 Y HN 0.450 nan 8.280 nan 0.000 0.521 90 D N 6.396 126.719 120.400 -0.128 0.000 2.339 90 D HA 0.043 4.665 4.640 -0.030 0.000 0.241 90 D C 0.628 176.806 176.300 -0.204 0.000 1.183 90 D CA -0.087 53.863 54.000 -0.083 0.000 0.859 90 D CB 0.922 41.669 40.800 -0.089 0.000 1.067 90 D HN 0.617 nan 8.370 nan 0.000 0.484 91 M N 2.334 121.920 119.600 -0.023 0.000 2.492 91 M HA -0.044 4.418 4.480 -0.030 0.000 0.262 91 M C 0.848 177.129 176.300 -0.031 0.000 1.090 91 M CA 0.557 55.858 55.300 0.003 0.000 1.110 91 M CB -0.202 32.471 32.600 0.123 0.000 1.407 91 M HN 0.346 nan 8.290 nan 0.000 0.470 92 D N 0.514 120.883 120.400 -0.052 0.000 2.144 92 D HA -0.008 4.613 4.640 -0.030 0.000 0.207 92 D C 0.518 176.754 176.300 -0.107 0.000 0.970 92 D CA 0.903 54.837 54.000 -0.110 0.000 0.853 92 D CB 0.120 40.848 40.800 -0.119 0.000 1.007 92 D HN 0.382 nan 8.370 nan 0.000 0.469 93 Q N 0.897 120.641 119.800 -0.094 0.000 2.456 93 Q HA 0.374 4.695 4.340 -0.030 0.000 0.252 93 Q C -0.562 175.373 176.000 -0.108 0.000 1.042 93 Q CA -0.302 55.452 55.803 -0.082 0.000 0.766 93 Q CB 1.853 30.553 28.738 -0.062 0.000 1.196 93 Q HN 0.109 nan 8.270 nan 0.000 0.504 94 L N 2.181 123.339 121.223 -0.109 0.000 2.513 94 L HA 0.025 4.347 4.340 -0.030 0.000 0.272 94 L C 0.319 177.139 176.870 -0.084 0.000 1.187 94 L CA 0.138 54.889 54.840 -0.149 0.000 0.895 94 L CB 0.084 42.103 42.059 -0.067 0.000 1.147 94 L HN 0.491 nan 8.230 nan 0.000 0.483 95 D N 2.648 122.983 120.400 -0.108 0.000 2.396 95 D HA 0.031 4.653 4.640 -0.030 0.000 0.225 95 D C 0.793 177.155 176.300 0.103 0.000 1.121 95 D CA -0.542 53.472 54.000 0.024 0.000 0.853 95 D CB 1.011 41.852 40.800 0.068 0.000 1.043 95 D HN 0.506 nan 8.370 nan 0.000 0.500 96 D N 2.150 122.614 120.400 0.107 0.000 2.269 96 D HA -0.078 4.544 4.640 -0.030 0.000 0.208 96 D C 1.814 178.227 176.300 0.188 0.000 0.963 96 D CA 0.744 54.828 54.000 0.141 0.000 0.864 96 D CB -0.498 40.365 40.800 0.106 0.000 0.936 96 D HN 0.493 nan 8.370 nan 0.000 0.505 97 G N 0.308 109.213 108.800 0.175 0.000 2.404 97 G HA2 -0.231 3.711 3.960 -0.030 0.000 0.215 97 G HA3 -0.231 3.711 3.960 -0.030 0.000 0.215 97 G C 1.829 176.909 174.900 0.300 0.000 1.174 97 G CA 0.906 46.122 45.100 0.194 0.000 0.780 97 G HN 0.342 nan 8.290 nan 0.000 0.537 98 S N 1.018 116.909 115.700 0.318 0.000 2.368 98 S HA -0.016 4.436 4.470 -0.030 0.000 0.225 98 S C 2.802 177.511 174.600 0.181 0.000 1.030 98 S CA 1.221 59.649 58.200 0.379 0.000 0.999 98 S CB -0.396 63.093 63.200 0.481 0.000 0.844 98 S HN 0.573 nan 8.310 nan 0.000 0.459 99 A N 0.966 123.925 122.820 0.232 0.000 1.902 99 A HA -0.103 4.199 4.320 -0.030 0.000 0.217 99 A C 1.889 179.529 177.584 0.095 0.000 1.181 99 A CA 1.541 53.652 52.037 0.124 0.000 0.623 99 A CB -0.931 18.184 19.000 0.191 0.000 0.818 99 A HN 0.528 nan 8.150 nan 0.000 0.443 100 F N 1.127 121.110 119.950 0.055 0.000 2.065 100 F HA -0.234 4.278 4.527 -0.025 0.000 0.298 100 F C 2.208 178.056 175.800 0.079 0.000 1.112 100 F CA 2.425 60.472 58.000 0.079 0.000 1.212 100 F CB -0.305 38.761 39.000 0.110 0.000 0.975 100 F HN 0.375 nan 8.300 nan 0.000 0.476 101 E N 0.503 120.903 120.200 0.333 0.000 2.153 101 E HA -0.219 4.113 4.350 -0.030 0.000 0.194 101 E C 2.320 178.904 176.600 -0.027 0.000 0.988 101 E CA 1.636 58.162 56.400 0.210 0.000 0.811 101 E CB -0.292 29.667 29.700 0.431 0.000 0.746 101 E HN 0.543 nan 8.360 nan 0.000 0.466 102 I N 0.856 121.243 120.570 -0.304 0.000 2.202 102 I HA -0.174 3.977 4.170 -0.030 0.000 0.242 102 I C 2.582 178.583 176.117 -0.193 0.000 1.091 102 I CA 1.219 62.276 61.300 -0.404 0.000 1.368 102 I CB -0.510 37.169 38.000 -0.534 0.000 1.058 102 I HN 0.160 nan 8.210 nan 0.000 0.410 103 G N 0.209 108.899 108.800 -0.183 0.000 2.422 103 G HA2 -0.287 3.655 3.960 -0.030 0.000 0.218 103 G HA3 -0.287 3.655 3.960 -0.030 0.000 0.218 103 G C 1.636 176.409 174.900 -0.211 0.000 1.146 103 G CA 0.360 45.346 45.100 -0.189 0.000 0.769 103 G HN 0.286 nan 8.290 nan 0.000 0.547 104 F N 0.969 120.700 119.950 -0.365 0.000 2.102 104 F HA 0.026 4.552 4.527 -0.001 0.000 0.298 104 F C 2.868 178.542 175.800 -0.210 0.000 1.105 104 F CA 1.541 59.338 58.000 -0.340 0.000 1.239 104 F CB 0.004 38.773 39.000 -0.385 0.000 0.991 104 F HN 0.032 nan 8.300 nan 0.000 0.474 105 M N -0.660 118.989 119.600 0.080 0.000 2.175 105 M HA -0.173 4.288 4.480 -0.030 0.000 0.264 105 M C 2.143 178.416 176.300 -0.046 0.000 1.063 105 M CA 1.222 56.557 55.300 0.058 0.000 1.119 105 M CB -0.404 32.276 32.600 0.133 0.000 1.377 105 M HN -0.020 nan 8.290 nan 0.000 0.415 106 R N 0.445 120.887 120.500 -0.096 0.000 2.092 106 R HA 0.028 4.350 4.340 -0.030 0.000 0.231 106 R C 2.214 178.353 176.300 -0.267 0.000 1.119 106 R CA 1.474 57.493 56.100 -0.134 0.000 0.970 106 R CB -1.163 29.061 30.300 -0.126 0.000 0.864 106 R HN 0.396 nan 8.270 nan 0.000 0.440 107 A N 0.578 123.207 122.820 -0.319 0.000 2.019 107 A HA -0.078 4.224 4.320 -0.030 0.000 0.219 107 A C 1.937 179.240 177.584 -0.468 0.000 1.164 107 A CA 1.171 52.955 52.037 -0.421 0.000 0.644 107 A CB -0.332 18.398 19.000 -0.450 0.000 0.805 107 A HN 0.212 nan 8.150 nan 0.000 0.449 108 M N -2.013 117.388 119.600 -0.331 0.000 2.494 108 M HA 0.122 4.584 4.480 -0.030 0.000 0.232 108 M C 0.159 176.436 176.300 -0.038 0.000 1.137 108 M CA 0.262 55.454 55.300 -0.181 0.000 1.012 108 M CB -0.226 32.317 32.600 -0.096 0.000 1.567 108 M HN 0.629 nan 8.290 nan 0.000 0.486 109 H N -1.252 117.785 119.070 -0.056 0.000 3.080 109 H HA -0.153 4.370 4.556 -0.055 0.000 0.254 109 H C -0.256 175.074 175.328 0.004 0.000 1.179 109 H CA 0.668 56.700 56.048 -0.027 0.000 1.144 109 H CB -1.492 28.254 29.762 -0.026 0.000 1.261 109 H HN 0.379 nan 8.280 nan 0.000 0.333 110 K N 1.816 122.271 120.400 0.092 0.000 2.154 110 K HA 0.254 4.556 4.320 -0.030 0.000 0.264 110 K C -2.203 174.465 176.600 0.113 0.000 1.008 110 K CA -1.541 54.809 56.287 0.105 0.000 0.937 110 K CB 0.709 33.269 32.500 0.100 0.000 1.002 110 K HN 0.015 nan 8.250 nan 0.000 0.469 111 P HA 0.101 nan 4.420 nan 0.000 0.275 111 P C -0.834 176.576 177.300 0.183 0.000 1.228 111 P CA -0.319 62.871 63.100 0.150 0.000 0.786 111 P CB 0.919 32.726 31.700 0.177 0.000 0.927 112 V N 4.289 124.301 119.914 0.163 0.000 2.482 112 V HA 0.220 4.322 4.120 -0.030 0.000 0.295 112 V C 0.102 176.295 176.094 0.166 0.000 1.026 112 V CA -0.577 61.851 62.300 0.213 0.000 0.856 112 V CB 1.511 33.423 31.823 0.149 0.000 1.001 112 V HN 0.353 nan 8.190 nan 0.000 0.424 113 I N 5.750 126.440 120.570 0.200 0.000 2.315 113 I HA 0.360 4.512 4.170 -0.030 0.000 0.291 113 I C -0.260 175.941 176.117 0.139 0.000 1.006 113 I CA -0.178 61.175 61.300 0.089 0.000 1.265 113 I CB 1.344 39.350 38.000 0.011 0.000 1.387 113 I HN 0.437 nan 8.210 nan 0.000 0.475 114 L N 8.488 129.739 121.223 0.047 0.000 2.257 114 L HA 0.477 4.799 4.340 -0.030 0.000 0.290 114 L C -0.433 176.444 176.870 0.013 0.000 1.044 114 L CA -0.046 54.811 54.840 0.029 0.000 0.810 114 L CB 1.049 43.038 42.059 -0.115 0.000 1.193 114 L HN 0.348 nan 8.230 nan 0.000 0.425 115 V N 7.862 127.818 119.914 0.070 0.000 2.204 115 V HA 0.338 4.440 4.120 -0.030 0.000 0.264 115 V C -2.046 173.963 176.094 -0.141 0.000 1.106 115 V CA -1.322 60.947 62.300 -0.052 0.000 0.947 115 V CB 0.323 32.162 31.823 0.027 0.000 1.164 115 V HN 0.682 nan 8.190 nan 0.000 0.461 116 P HA 0.308 nan 4.420 nan 0.000 0.271 116 P C -1.007 176.110 177.300 -0.306 0.000 1.218 116 P CA 0.024 63.106 63.100 -0.030 0.000 0.780 116 P CB 0.980 32.714 31.700 0.057 0.000 0.901 117 F N 0.327 120.308 119.950 0.052 0.000 2.576 117 F HA 0.528 5.036 4.527 -0.031 0.000 0.313 117 F C 0.309 176.128 175.800 0.031 0.000 1.078 117 F CA 0.022 58.021 58.000 -0.001 0.000 0.921 117 F CB 2.468 41.429 39.000 -0.065 0.000 1.232 117 F HN 0.151 nan 8.300 nan 0.000 0.459 118 T N 1.257 115.956 114.554 0.243 0.000 3.097 118 T HA 0.247 4.579 4.350 -0.030 0.000 0.332 118 T C -0.348 174.463 174.700 0.186 0.000 1.269 118 T CA -0.818 61.391 62.100 0.182 0.000 1.076 118 T CB 1.799 70.760 68.868 0.155 0.000 1.209 118 T HN 0.605 nan 8.240 nan 0.000 0.474 119 E N 0.772 121.113 120.200 0.236 0.000 2.569 119 E HA 0.112 4.443 4.350 -0.030 0.000 0.205 119 E C -0.592 176.135 176.600 0.211 0.000 1.006 119 E CA -0.092 56.432 56.400 0.208 0.000 0.985 119 E CB 0.305 30.115 29.700 0.183 0.000 1.060 119 E HN 0.485 nan 8.360 nan 0.000 0.460 120 H N -0.670 118.420 119.070 0.034 0.000 2.379 120 H HA 0.182 4.721 4.556 -0.030 0.000 0.229 120 H C -2.057 173.285 175.328 0.023 0.000 1.423 120 H CA -2.022 54.041 56.048 0.025 0.000 1.375 120 H CB 0.602 30.378 29.762 0.024 0.000 1.592 120 H HN 0.069 nan 8.280 nan 0.000 0.507 121 P HA -0.165 nan 4.420 nan 0.000 0.219 121 P C 1.751 179.070 177.300 0.031 0.000 1.146 121 P CA 1.803 64.929 63.100 0.042 0.000 0.808 121 P CB 0.439 32.150 31.700 0.017 0.000 0.779 122 E N 1.016 121.235 120.200 0.032 0.000 2.077 122 E HA -0.177 4.155 4.350 -0.030 0.000 0.193 122 E C 0.941 177.564 176.600 0.038 0.000 0.989 122 E CA 1.069 57.485 56.400 0.025 0.000 0.800 122 E CB -1.103 28.608 29.700 0.019 0.000 0.746 122 E HN 0.410 nan 8.360 nan 0.000 0.452 123 K N 0.673 121.115 120.400 0.069 0.000 2.401 123 K HA 0.431 4.733 4.320 -0.030 0.000 0.278 123 K C 0.351 176.970 176.600 0.032 0.000 1.018 123 K CA 0.362 56.684 56.287 0.058 0.000 0.981 123 K CB 0.876 33.425 32.500 0.080 0.000 0.933 123 K HN 0.479 nan 8.250 nan 0.000 0.477 124 E N 2.004 122.215 120.200 0.018 0.000 2.493 124 E HA 0.102 4.434 4.350 -0.030 0.000 0.255 124 E C 0.232 176.828 176.600 -0.006 0.000 0.999 124 E CA -0.018 56.378 56.400 -0.005 0.000 0.934 124 E CB -0.389 29.311 29.700 -0.000 0.000 0.940 124 E HN 0.530 nan 8.360 nan 0.000 0.473 125 K N 1.251 121.607 120.400 -0.073 0.000 2.367 125 K HA 0.485 4.787 4.320 -0.030 0.000 0.275 125 K C 0.365 176.980 176.600 0.025 0.000 1.125 125 K CA 0.691 56.906 56.287 -0.121 0.000 1.133 125 K CB -0.985 31.180 32.500 -0.558 0.000 0.875 125 K HN 1.275 nan 8.250 nan 0.000 0.467 126 K N 2.005 122.527 120.400 0.204 0.000 2.375 126 K HA 0.905 5.207 4.320 -0.030 0.000 0.249 126 K C -0.587 176.183 176.600 0.283 0.000 0.942 126 K CA -0.519 55.905 56.287 0.229 0.000 0.806 126 K CB 1.943 34.515 32.500 0.119 0.000 1.227 126 K HN 0.898 nan 8.250 nan 0.000 0.430 127 M N 1.575 121.297 119.600 0.204 0.000 2.484 127 M HA 0.352 4.814 4.480 -0.030 0.000 0.289 127 M C -0.898 175.433 176.300 0.050 0.000 1.206 127 M CA -0.738 54.614 55.300 0.087 0.000 0.892 127 M CB 2.171 34.721 32.600 -0.084 0.000 1.712 127 M HN 0.944 nan 8.290 nan 0.000 0.462 128 N N 1.676 120.399 118.700 0.039 0.000 2.492 128 N HA 0.080 4.802 4.740 -0.030 0.000 0.260 128 N C 0.725 176.231 175.510 -0.006 0.000 1.215 128 N CA -0.271 52.794 53.050 0.026 0.000 0.923 128 N CB 0.898 39.407 38.487 0.037 0.000 1.092 128 N HN 0.696 nan 8.380 nan 0.000 0.448 129 L N 4.122 125.344 121.223 -0.002 0.000 1.990 129 L HA -0.229 4.093 4.340 -0.030 0.000 0.213 129 L C 1.752 178.600 176.870 -0.036 0.000 1.072 129 L CA 1.857 56.689 54.840 -0.014 0.000 0.755 129 L CB -0.540 41.516 42.059 -0.006 0.000 0.889 129 L HN 0.754 nan 8.230 nan 0.000 0.432 130 M N -0.689 118.890 119.600 -0.036 0.000 2.143 130 M HA -0.239 4.222 4.480 -0.030 0.000 0.258 130 M C 2.262 178.508 176.300 -0.090 0.000 1.071 130 M CA 1.626 56.893 55.300 -0.055 0.000 1.088 130 M CB -1.417 31.155 32.600 -0.046 0.000 1.360 130 M HN 0.287 nan 8.290 nan 0.000 0.404 131 I N -0.150 120.356 120.570 -0.106 0.000 2.333 131 I HA -0.107 4.045 4.170 -0.030 0.000 0.246 131 I C 2.615 178.623 176.117 -0.183 0.000 1.106 131 I CA 1.260 62.447 61.300 -0.187 0.000 1.411 131 I CB -1.757 36.100 38.000 -0.239 0.000 1.082 131 I HN 0.174 nan 8.210 nan 0.000 0.420 132 A N 0.140 122.875 122.820 -0.141 0.000 1.883 132 A HA -0.255 4.047 4.320 -0.030 0.000 0.217 132 A C 2.263 179.794 177.584 -0.088 0.000 1.186 132 A CA 1.845 53.806 52.037 -0.127 0.000 0.624 132 A CB -0.577 18.377 19.000 -0.077 0.000 0.822 132 A HN 0.386 nan 8.150 nan 0.000 0.444 133 Q N -0.901 118.859 119.800 -0.068 0.000 2.398 133 Q HA 0.161 4.482 4.340 -0.030 0.000 0.204 133 Q C 1.853 177.818 176.000 -0.058 0.000 0.932 133 Q CA 1.042 56.815 55.803 -0.049 0.000 0.916 133 Q CB -0.368 28.349 28.738 -0.035 0.000 1.024 133 Q HN 0.560 nan 8.270 nan 0.000 0.504 134 G N -0.692 108.059 108.800 -0.083 0.000 2.394 134 G HA2 -0.040 3.901 3.960 -0.030 0.000 0.215 134 G HA3 -0.040 3.901 3.960 -0.030 0.000 0.215 134 G C 0.313 175.164 174.900 -0.082 0.000 1.165 134 G CA 0.230 45.276 45.100 -0.090 0.000 0.784 134 G HN 0.186 nan 8.290 nan 0.000 0.535 135 V N 1.489 121.341 119.914 -0.103 0.000 2.740 135 V HA 0.193 4.295 4.120 -0.030 0.000 0.303 135 V C 1.848 177.923 176.094 -0.032 0.000 1.054 135 V CA 1.075 63.327 62.300 -0.078 0.000 1.106 135 V CB 1.409 33.157 31.823 -0.124 0.000 0.957 135 V HN 0.507 nan 8.190 nan 0.000 0.486 136 T N -0.363 114.195 114.554 0.007 0.000 3.039 136 T HA 0.113 4.445 4.350 -0.030 0.000 0.250 136 T C 0.630 175.352 174.700 0.037 0.000 1.052 136 T CA 0.286 62.405 62.100 0.032 0.000 1.125 136 T CB 0.300 69.207 68.868 0.065 0.000 0.908 136 T HN 0.601 nan 8.240 nan 0.000 0.473 137 T N 1.544 116.116 114.554 0.029 0.000 2.916 137 T HA 0.662 4.993 4.350 -0.030 0.000 0.298 137 T C -1.450 173.233 174.700 -0.028 0.000 1.031 137 T CA -0.613 61.496 62.100 0.015 0.000 0.993 137 T CB 2.260 71.141 68.868 0.022 0.000 1.045 137 T HN 0.373 nan 8.240 nan 0.000 0.454 138 I N 3.468 124.021 120.570 -0.027 0.000 2.509 138 I HA 0.654 4.806 4.170 -0.030 0.000 0.293 138 I C -1.489 174.609 176.117 -0.031 0.000 1.020 138 I CA -1.343 59.933 61.300 -0.041 0.000 1.088 138 I CB 1.036 39.009 38.000 -0.045 0.000 1.267 138 I HN 0.641 nan 8.210 nan 0.000 0.430 139 I N 6.879 127.423 120.570 -0.043 0.000 2.476 139 I HA 0.192 4.344 4.170 -0.030 0.000 0.281 139 I C -0.512 175.573 176.117 -0.054 0.000 1.040 139 I CA -0.596 60.686 61.300 -0.030 0.000 1.094 139 I CB 1.475 39.454 38.000 -0.035 0.000 1.219 139 I HN 0.543 nan 8.210 nan 0.000 0.450 140 D N 5.033 125.411 120.400 -0.038 0.000 2.472 140 D HA -0.028 4.594 4.640 -0.030 0.000 0.248 140 D C 1.205 177.375 176.300 -0.216 0.000 1.174 140 D CA 0.550 54.496 54.000 -0.090 0.000 0.883 140 D CB 1.687 42.477 40.800 -0.018 0.000 1.149 140 D HN 0.795 nan 8.370 nan 0.000 0.488 141 G N 4.325 112.788 108.800 -0.562 0.000 2.422 141 G HA2 -0.233 3.709 3.960 -0.030 0.000 0.218 141 G HA3 -0.233 3.709 3.960 -0.030 0.000 0.218 141 G C 1.353 175.911 174.900 -0.570 0.000 1.140 141 G CA 0.071 44.470 45.100 -1.168 0.000 0.775 141 G HN 0.529 nan 8.290 nan 0.000 0.545 142 N N 0.088 118.621 118.700 -0.278 0.000 2.416 142 N HA 0.010 4.732 4.740 -0.030 0.000 0.177 142 N C 1.855 177.392 175.510 0.044 0.000 1.036 142 N CA 1.580 54.632 53.050 0.002 0.000 0.901 142 N CB 0.086 38.596 38.487 0.037 0.000 0.976 142 N HN 0.456 nan 8.380 nan 0.000 0.444 143 T N -0.906 113.658 114.554 0.018 0.000 3.087 143 T HA 0.268 4.600 4.350 -0.030 0.000 0.283 143 T C 0.818 175.555 174.700 0.062 0.000 0.956 143 T CA -0.148 61.980 62.100 0.047 0.000 0.894 143 T CB 0.512 69.397 68.868 0.030 0.000 1.160 143 T HN -0.016 nan 8.240 nan 0.000 0.532 144 E N -0.714 119.528 120.200 0.071 0.000 2.862 144 E HA 0.306 4.638 4.350 -0.030 0.000 0.204 144 E C 0.626 177.329 176.600 0.171 0.000 0.966 144 E CA -0.418 56.037 56.400 0.092 0.000 1.257 144 E CB 0.248 29.981 29.700 0.055 0.000 1.053 144 E HN 0.507 nan 8.360 nan 0.000 0.487 145 F N 2.500 122.454 119.950 0.007 0.000 2.147 145 F HA -0.340 4.168 4.527 -0.031 0.000 0.301 145 F C 2.446 178.284 175.800 0.064 0.000 1.084 145 F CA 1.682 59.712 58.000 0.049 0.000 1.268 145 F CB 0.349 39.435 39.000 0.144 0.000 1.009 145 F HN 0.266 nan 8.300 nan 0.000 0.486 146 E N 0.810 121.081 120.200 0.117 0.000 2.347 146 E HA -0.157 4.175 4.350 -0.030 0.000 0.196 146 E C 1.846 178.460 176.600 0.024 0.000 1.008 146 E CA 1.285 57.680 56.400 -0.007 0.000 0.852 146 E CB -1.122 28.587 29.700 0.014 0.000 0.783 146 E HN 0.569 nan 8.360 nan 0.000 0.505 147 K N 0.541 120.983 120.400 0.069 0.000 2.360 147 K HA 0.186 4.488 4.320 -0.030 0.000 0.201 147 K C 2.132 178.783 176.600 0.086 0.000 1.046 147 K CA 1.105 57.435 56.287 0.073 0.000 0.945 147 K CB -0.821 31.725 32.500 0.077 0.000 0.750 147 K HN 0.519 nan 8.250 nan 0.000 0.464 148 L N -0.459 120.816 121.223 0.086 0.000 2.275 148 L HA -0.022 4.300 4.340 -0.030 0.000 0.215 148 L C 2.907 179.877 176.870 0.166 0.000 1.119 148 L CA 0.889 55.815 54.840 0.144 0.000 0.790 148 L CB -0.236 41.908 42.059 0.142 0.000 0.919 148 L HN 0.460 nan 8.230 nan 0.000 0.443 149 A N -0.855 122.009 122.820 0.074 0.000 2.123 149 A HA -0.095 4.207 4.320 -0.030 0.000 0.214 149 A C 1.607 179.240 177.584 0.081 0.000 1.152 149 A CA 1.049 53.125 52.037 0.065 0.000 0.728 149 A CB -0.079 18.924 19.000 0.005 0.000 0.814 149 A HN 0.363 nan 8.150 nan 0.000 0.464 150 D N -2.600 117.846 120.400 0.078 0.000 2.454 150 D HA 0.070 4.692 4.640 -0.030 0.000 0.219 150 D C 0.027 176.339 176.300 0.020 0.000 1.081 150 D CA -0.223 53.805 54.000 0.047 0.000 0.867 150 D CB -0.195 40.622 40.800 0.028 0.000 1.054 150 D HN 0.412 nan 8.370 nan 0.000 0.500 151 Y N 2.855 123.072 120.300 -0.139 0.000 2.904 151 Y HA -0.106 4.425 4.550 -0.032 0.000 0.336 151 Y C 0.539 176.211 175.900 -0.379 0.000 1.263 151 Y CA -0.037 57.868 58.100 -0.326 0.000 1.547 151 Y CB 0.228 38.341 38.460 -0.579 0.000 1.272 151 Y HN -0.231 nan 8.280 nan 0.000 0.596 152 N N 5.646 123.853 118.700 -0.823 0.000 2.482 152 N HA 0.052 4.774 4.740 -0.030 0.000 0.242 152 N C -0.419 174.764 175.510 -0.546 0.000 1.100 152 N CA 0.048 52.793 53.050 -0.508 0.000 0.946 152 N CB -0.369 37.892 38.487 -0.376 0.000 1.227 152 N HN 0.558 nan 8.380 nan 0.000 0.508 153 F N 1.192 121.126 119.950 -0.027 0.000 2.802 153 F HA 0.150 4.658 4.527 -0.032 0.000 0.300 153 F C 1.611 177.444 175.800 0.054 0.000 1.168 153 F CA 0.078 58.145 58.000 0.111 0.000 1.433 153 F CB 0.032 39.140 39.000 0.180 0.000 1.115 153 F HN 0.515 nan 8.300 nan 0.000 0.582 154 N N 0.359 119.137 118.700 0.130 0.000 2.494 154 N HA -0.043 4.679 4.740 -0.030 0.000 0.182 154 N C 1.676 177.218 175.510 0.053 0.000 1.076 154 N CA 1.257 54.361 53.050 0.089 0.000 0.908 154 N CB 0.113 38.628 38.487 0.046 0.000 0.967 154 N HN 0.544 nan 8.380 nan 0.000 0.449 155 E N -1.002 119.205 120.200 0.012 0.000 2.653 155 E HA 0.189 4.521 4.350 -0.030 0.000 0.218 155 E C 0.462 177.065 176.600 0.005 0.000 0.911 155 E CA -0.007 56.392 56.400 -0.001 0.000 1.355 155 E CB -0.788 28.887 29.700 -0.042 0.000 1.314 155 E HN 0.282 nan 8.360 nan 0.000 0.686 156 C N 2.250 121.536 119.300 -0.023 0.000 2.865 156 C HA -0.073 4.369 4.460 -0.030 0.000 0.254 156 C C -2.027 173.019 174.990 0.093 0.000 1.239 156 C CA -0.618 58.464 59.018 0.107 0.000 2.512 156 C CB -2.393 25.544 27.740 0.329 0.000 1.556 156 C HN 0.525 nan 8.230 nan 0.000 0.433 157 P HA 0.198 nan 4.420 nan 0.000 0.265 157 P C 0.305 177.679 177.300 0.124 0.000 1.193 157 P CA 0.674 63.772 63.100 -0.004 0.000 0.765 157 P CB 0.550 32.191 31.700 -0.099 0.000 0.823 158 S N 2.289 118.037 115.700 0.081 0.000 2.585 158 S HA 0.281 4.732 4.470 -0.030 0.000 0.273 158 S C 0.392 175.036 174.600 0.074 0.000 1.339 158 S CA 0.055 58.304 58.200 0.082 0.000 1.028 158 S CB -0.066 63.166 63.200 0.053 0.000 0.906 158 S HN 0.496 nan 8.310 nan 0.000 0.528 159 N N 1.466 120.204 118.700 0.063 0.000 2.976 159 N HA 0.309 5.031 4.740 -0.030 0.000 0.220 159 N C -3.195 172.334 175.510 0.033 0.000 1.428 159 N CA -1.129 51.952 53.050 0.050 0.000 0.748 159 N CB 0.688 39.212 38.487 0.061 0.000 1.484 159 N HN 0.164 nan 8.380 nan 0.000 0.578 160 P HA -0.070 nan 4.420 nan 0.000 0.267 160 P C -0.442 176.870 177.300 0.020 0.000 1.195 160 P CA -0.128 62.983 63.100 0.017 0.000 0.773 160 P CB 0.621 32.332 31.700 0.019 0.000 0.837 161 V N 4.581 124.496 119.914 0.002 0.000 2.508 161 V HA 0.192 4.293 4.120 -0.030 0.000 0.281 161 V C 0.847 176.986 176.094 0.074 0.000 1.041 161 V CA 0.580 62.887 62.300 0.012 0.000 1.016 161 V CB -0.211 31.563 31.823 -0.082 0.000 0.984 161 V HN 0.503 nan 8.190 nan 0.000 0.478 162 R N 2.466 123.052 120.500 0.143 0.000 2.771 162 R HA 0.648 4.970 4.340 -0.030 0.000 0.274 162 R C 0.788 177.193 176.300 0.175 0.000 0.987 162 R CA -0.170 56.010 56.100 0.133 0.000 0.908 162 R CB 1.944 32.289 30.300 0.076 0.000 1.213 162 R HN 0.873 nan 8.270 nan 0.000 0.468 163 G N 0.399 109.257 108.800 0.096 0.000 2.143 163 G HA2 -0.297 3.644 3.960 -0.030 0.000 0.249 163 G HA3 -0.297 3.644 3.960 -0.030 0.000 0.249 163 G C -0.748 174.099 174.900 -0.088 0.000 0.981 163 G CA 0.117 45.217 45.100 -0.001 0.000 0.665 163 G HN 0.436 nan 8.290 nan 0.000 0.528 164 Y N 0.519 120.825 120.300 0.009 0.000 2.352 164 Y HA 0.543 5.076 4.550 -0.028 0.000 0.339 164 Y C 1.097 177.005 175.900 0.013 0.000 0.992 164 Y CA -0.151 57.956 58.100 0.013 0.000 1.100 164 Y CB 1.934 40.401 38.460 0.013 0.000 1.192 164 Y HN 0.275 nan 8.280 nan 0.000 0.458 165 G N 4.543 113.422 108.800 0.133 0.000 2.361 165 G HA2 0.282 4.224 3.960 -0.030 0.000 0.260 165 G HA3 0.282 4.224 3.960 -0.030 0.000 0.260 165 G C -0.360 174.608 174.900 0.112 0.000 1.261 165 G CA -0.480 44.675 45.100 0.091 0.000 0.897 165 G HN 0.438 nan 8.290 nan 0.000 0.499 166 I N 3.107 123.725 120.570 0.080 0.000 2.436 166 I HA 0.172 4.324 4.170 -0.030 0.000 0.289 166 I C 1.559 177.706 176.117 0.051 0.000 1.083 166 I CA -0.767 60.571 61.300 0.063 0.000 1.372 166 I CB -1.402 36.623 38.000 0.042 0.000 1.408 166 I HN 0.648 nan 8.210 nan 0.000 0.516 167 Y N 0.000 120.332 120.300 0.053 0.000 2.660 167 Y HA 0.000 4.532 4.550 -0.030 0.000 0.201 167 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 167 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758