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 2g60_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGGE LAKPGASVKM ScKSSGYTFT AYAIHWAKQA AGAGLEWIGY DATA SEQUENCE IPAAGAAAYN AAFKGKATLA ADKSSSTAYM ALTSEDSAVY YcARAAAAGA DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPXXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.536 176.600 -0.107 0.000 1.382 1 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 V N 2.210 121.975 119.914 -0.250 0.000 2.521 2 V HA 0.217 4.337 4.120 0.000 0.000 0.286 2 V C -0.223 175.694 176.094 -0.295 0.000 1.034 2 V CA 0.600 62.669 62.300 -0.386 0.000 1.045 2 V CB 0.760 31.927 31.823 -1.093 0.000 0.974 2 V HN 0.472 nan 8.190 nan 0.000 0.480 3 Q N 4.730 124.461 119.800 -0.114 0.000 2.309 3 Q HA 0.589 4.930 4.340 0.000 0.000 0.273 3 Q C -1.515 174.493 176.000 0.013 0.000 1.040 3 Q CA -0.713 55.073 55.803 -0.029 0.000 0.834 3 Q CB 3.013 31.741 28.738 -0.016 0.000 1.345 3 Q HN 0.581 nan 8.270 nan 0.000 0.414 4 L N 2.850 124.097 121.223 0.040 0.000 2.316 4 L HA 0.421 4.761 4.340 0.000 0.000 0.280 4 L C -0.904 175.981 176.870 0.024 0.000 1.006 4 L CA -0.543 54.315 54.840 0.029 0.000 0.836 4 L CB 1.641 43.715 42.059 0.025 0.000 1.221 4 L HN 0.529 nan 8.230 nan 0.000 0.418 5 Q N 3.164 122.962 119.800 -0.003 0.000 2.325 5 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 5 Q C -0.706 175.295 176.000 0.002 0.000 0.968 5 Q CA -0.332 55.472 55.803 0.003 0.000 0.877 5 Q CB 2.555 31.285 28.738 -0.014 0.000 1.253 5 Q HN 0.520 nan 8.270 nan 0.000 0.448 6 Q N 0.452 120.268 119.800 0.026 0.000 2.838 6 Q HA 0.599 4.939 4.340 0.000 0.000 0.189 6 Q C -0.574 175.447 176.000 0.034 0.000 1.029 6 Q CA -0.890 54.940 55.803 0.045 0.000 0.919 6 Q CB 1.266 30.049 28.738 0.074 0.000 2.121 6 Q HN 0.451 nan 8.270 nan 0.000 0.455 7 S N -1.132 114.594 115.700 0.043 0.000 2.659 7 S HA 0.399 4.869 4.470 0.000 0.000 0.312 7 S C 0.502 175.105 174.600 0.005 0.000 1.114 7 S CA -0.331 57.878 58.200 0.016 0.000 1.063 7 S CB 0.977 64.186 63.200 0.014 0.000 0.996 7 S HN 0.730 nan 8.310 nan 0.000 0.478 8 G N 2.958 111.749 108.800 -0.016 0.000 2.498 8 G HA2 0.322 4.282 3.960 0.000 0.000 0.219 8 G HA3 0.322 4.282 3.960 0.000 0.000 0.219 8 G C 0.627 175.496 174.900 -0.052 0.000 1.119 8 G CA 0.419 45.499 45.100 -0.033 0.000 0.766 8 G HN 1.026 nan 8.290 nan 0.000 0.552 9 G N -0.315 108.448 108.800 -0.062 0.000 2.760 9 G HA2 0.559 4.519 3.960 0.000 0.000 0.296 9 G HA3 0.559 4.519 3.960 0.000 0.000 0.296 9 G C -1.186 173.667 174.900 -0.079 0.000 1.427 9 G CA -0.607 44.444 45.100 -0.082 0.000 1.109 9 G HN 0.317 nan 8.290 nan 0.000 0.553 10 E N 1.249 121.412 120.200 -0.061 0.000 2.356 10 E HA 0.641 4.991 4.350 0.000 0.000 0.275 10 E C -1.830 174.746 176.600 -0.040 0.000 0.904 10 E CA -1.124 55.246 56.400 -0.051 0.000 0.757 10 E CB 2.793 32.472 29.700 -0.036 0.000 1.232 10 E HN 0.381 nan 8.360 nan 0.000 0.442 11 L N 1.473 122.684 121.223 -0.020 0.000 2.317 11 L HA 0.822 5.162 4.340 0.000 0.000 0.281 11 L C -1.258 175.631 176.870 0.031 0.000 1.024 11 L CA -0.363 54.489 54.840 0.021 0.000 0.810 11 L CB 1.420 43.517 42.059 0.063 0.000 1.240 11 L HN 0.843 nan 8.230 nan 0.000 0.427 12 A N 3.993 126.839 122.820 0.043 0.000 2.539 12 A HA 0.732 5.052 4.320 0.000 0.000 0.296 12 A C -1.120 176.492 177.584 0.047 0.000 1.073 12 A CA -0.882 51.172 52.037 0.027 0.000 0.700 12 A CB 1.321 20.319 19.000 -0.004 0.000 1.296 12 A HN 0.527 nan 8.150 nan 0.000 0.405 13 K N 0.944 121.365 120.400 0.036 0.000 2.202 13 K HA 0.393 4.713 4.320 0.000 0.000 0.264 13 K C -2.650 173.967 176.600 0.028 0.000 1.010 13 K CA -1.694 54.616 56.287 0.038 0.000 0.940 13 K CB 0.271 32.786 32.500 0.026 0.000 0.983 13 K HN 0.361 nan 8.250 nan 0.000 0.475 14 P HA -0.020 nan 4.420 nan 0.000 0.267 14 P C 0.781 178.089 177.300 0.013 0.000 1.200 14 P CA 0.760 63.875 63.100 0.025 0.000 0.772 14 P CB 0.448 32.163 31.700 0.027 0.000 0.855 15 G N 0.824 109.628 108.800 0.008 0.000 2.328 15 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 15 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 15 G C 0.643 175.538 174.900 -0.008 0.000 1.014 15 G CA 0.331 45.431 45.100 0.000 0.000 0.620 15 G HN 0.854 nan 8.290 nan 0.000 0.530 16 A N -0.287 122.528 122.820 -0.008 0.000 2.260 16 A HA 0.818 5.138 4.320 0.000 0.000 0.278 16 A C 0.745 178.310 177.584 -0.031 0.000 1.269 16 A CA 1.119 53.146 52.037 -0.017 0.000 0.824 16 A CB 0.493 19.487 19.000 -0.011 0.000 1.238 16 A HN 1.134 nan 8.150 nan 0.000 0.507 17 S N -2.468 113.208 115.700 -0.041 0.000 2.599 17 S HA 0.642 5.112 4.470 0.000 0.000 0.294 17 S C -1.217 173.341 174.600 -0.070 0.000 1.094 17 S CA -0.418 57.745 58.200 -0.061 0.000 0.931 17 S CB 1.707 64.869 63.200 -0.064 0.000 1.093 17 S HN 1.221 nan 8.310 nan 0.000 0.488 18 V N 2.101 121.955 119.914 -0.099 0.000 2.808 18 V HA 0.648 4.768 4.120 0.000 0.000 0.308 18 V C -1.498 174.515 176.094 -0.135 0.000 1.099 18 V CA -0.666 61.571 62.300 -0.105 0.000 0.920 18 V CB 1.979 33.735 31.823 -0.111 0.000 1.014 18 V HN 0.834 nan 8.190 nan 0.000 0.425 19 K N 6.675 127.013 120.400 -0.103 0.000 2.394 19 K HA 0.660 4.980 4.320 0.000 0.000 0.260 19 K C -0.894 175.685 176.600 -0.035 0.000 0.967 19 K CA -0.573 55.656 56.287 -0.096 0.000 0.855 19 K CB 1.416 33.865 32.500 -0.085 0.000 1.101 19 K HN 0.778 nan 8.250 nan 0.000 0.433 20 M N 2.448 121.997 119.600 -0.086 0.000 2.423 20 M HA 0.269 4.749 4.480 0.000 0.000 0.335 20 M C -0.173 176.227 176.300 0.166 0.000 1.177 20 M CA -0.639 54.660 55.300 -0.002 0.000 1.038 20 M CB 1.990 34.521 32.600 -0.115 0.000 1.641 20 M HN 0.683 nan 8.290 nan 0.000 0.455 21 S N 0.805 116.634 115.700 0.214 0.000 2.607 21 S HA 0.706 5.176 4.470 0.000 0.000 0.303 21 S C -1.009 173.685 174.600 0.157 0.000 1.086 21 S CA -0.899 57.367 58.200 0.109 0.000 0.995 21 S CB 2.044 65.234 63.200 -0.016 0.000 1.084 21 S HN 0.906 nan 8.310 nan 0.000 0.507 22 c N 2.817 121.430 118.600 0.022 0.000 2.478 22 c HA 0.604 5.174 4.570 0.000 0.000 0.334 22 c C -0.554 173.468 174.090 -0.113 0.000 1.106 22 c CA -0.568 55.738 56.329 -0.037 0.000 1.363 22 c CB -0.176 42.236 42.510 -0.163 0.000 1.941 22 c HN 1.045 nan 8.230 nan 0.000 0.436 23 K N 4.470 124.801 120.400 -0.115 0.000 2.253 23 K HA 0.476 4.796 4.320 0.000 0.000 0.277 23 K C 0.253 176.777 176.600 -0.126 0.000 1.053 23 K CA 0.184 56.369 56.287 -0.169 0.000 0.892 23 K CB 1.044 33.456 32.500 -0.146 0.000 1.102 23 K HN 0.830 nan 8.250 nan 0.000 0.469 24 S N 2.755 118.356 115.700 -0.165 0.000 2.616 24 S HA 0.541 5.011 4.470 0.000 0.000 0.277 24 S C -0.504 173.975 174.600 -0.201 0.000 1.234 24 S CA -0.344 57.806 58.200 -0.083 0.000 1.028 24 S CB 1.120 64.340 63.200 0.035 0.000 0.988 24 S HN 0.703 nan 8.310 nan 0.000 0.522 25 S N 0.736 116.355 115.700 -0.135 0.000 2.615 25 S HA 0.775 5.245 4.470 0.000 0.000 0.269 25 S C 0.508 175.056 174.600 -0.088 0.000 1.161 25 S CA -0.292 57.806 58.200 -0.170 0.000 0.817 25 S CB 0.698 63.829 63.200 -0.114 0.000 1.131 25 S HN 2.347 nan 8.310 nan 0.000 0.467 26 G N -0.176 108.572 108.800 -0.087 0.000 2.175 26 G HA2 -0.100 3.861 3.960 0.000 0.000 0.244 26 G HA3 -0.100 3.861 3.960 0.000 0.000 0.244 26 G C -0.269 174.676 174.900 0.076 0.000 0.982 26 G CA 0.975 46.067 45.100 -0.014 0.000 0.641 26 G HN 2.116 nan 8.290 nan 0.000 0.527 27 Y N -2.214 118.026 120.300 -0.101 0.000 2.764 27 Y HA 0.728 5.279 4.550 0.000 0.000 0.331 27 Y C -0.131 175.778 175.900 0.015 0.000 1.280 27 Y CA -0.811 57.245 58.100 -0.073 0.000 1.065 27 Y CB 0.287 38.633 38.460 -0.189 0.000 1.319 27 Y HN 0.134 nan 8.280 nan 0.000 0.453 28 T N 3.296 117.962 114.554 0.187 0.000 2.739 28 T HA 0.111 4.461 4.350 0.000 0.000 0.298 28 T C 0.419 175.183 174.700 0.108 0.000 0.929 28 T CA -0.173 61.986 62.100 0.098 0.000 1.014 28 T CB -0.078 68.887 68.868 0.163 0.000 0.914 28 T HN 0.613 nan 8.240 nan 0.000 0.509 29 F N 4.043 123.815 119.950 -0.297 0.000 2.120 29 F HA -0.199 4.328 4.527 0.000 0.000 0.300 29 F C 2.579 178.420 175.800 0.068 0.000 1.095 29 F CA 2.135 59.972 58.000 -0.271 0.000 1.249 29 F CB -0.705 38.142 39.000 -0.255 0.000 0.995 29 F HN 0.618 nan 8.300 nan 0.000 0.480 30 T N -1.830 112.720 114.554 -0.006 0.000 3.007 30 T HA 0.052 4.402 4.350 0.000 0.000 0.270 30 T C 1.911 176.597 174.700 -0.024 0.000 1.107 30 T CA 0.694 62.737 62.100 -0.095 0.000 1.118 30 T CB -0.821 68.055 68.868 0.015 0.000 0.889 30 T HN 0.279 nan 8.240 nan 0.000 0.506 31 A N -0.322 122.566 122.820 0.114 0.000 2.206 31 A HA 0.381 4.701 4.320 0.000 0.000 0.211 31 A C 0.053 177.620 177.584 -0.028 0.000 1.158 31 A CA 0.031 52.111 52.037 0.072 0.000 0.761 31 A CB -0.328 18.733 19.000 0.102 0.000 0.801 31 A HN 0.587 nan 8.150 nan 0.000 0.473 32 Y N -1.671 118.621 120.300 -0.014 0.000 2.536 32 Y HA 0.623 5.173 4.550 0.000 0.000 0.347 32 Y C 0.438 176.278 175.900 -0.100 0.000 1.000 32 Y CA -1.305 56.761 58.100 -0.058 0.000 1.051 32 Y CB 1.439 39.853 38.460 -0.077 0.000 1.259 32 Y HN 0.115 nan 8.280 nan 0.000 0.468 33 A N 2.972 125.824 122.820 0.053 0.000 2.322 33 A HA 0.671 4.991 4.320 0.000 0.000 0.269 33 A C -0.821 176.831 177.584 0.113 0.000 1.094 33 A CA -0.366 51.678 52.037 0.012 0.000 0.807 33 A CB 0.206 19.130 19.000 -0.127 0.000 1.047 33 A HN 0.555 nan 8.150 nan 0.000 0.487 34 I N 1.980 122.597 120.570 0.079 0.000 2.378 34 I HA 0.340 4.510 4.170 0.000 0.000 0.291 34 I C -0.450 175.711 176.117 0.074 0.000 0.992 34 I CA -0.164 61.175 61.300 0.065 0.000 1.154 34 I CB 1.018 39.035 38.000 0.028 0.000 1.315 34 I HN 0.681 nan 8.210 nan 0.000 0.448 35 H N 4.447 123.456 119.070 -0.101 0.000 2.616 35 H HA 0.517 5.073 4.556 0.000 0.000 0.353 35 H C -1.284 173.936 175.328 -0.181 0.000 1.170 35 H CA -0.291 55.791 56.048 0.056 0.000 1.212 35 H CB 1.427 31.305 29.762 0.192 0.000 1.653 35 H HN 0.415 nan 8.280 nan 0.000 0.537 36 W N 0.685 122.030 121.300 0.075 0.000 2.656 36 W HA 0.708 5.368 4.660 0.000 0.000 0.327 36 W C -0.753 175.828 176.519 0.103 0.000 1.041 36 W CA -0.694 56.700 57.345 0.081 0.000 1.229 36 W CB 1.466 30.937 29.460 0.018 0.000 1.397 36 W HN 0.671 nan 8.180 nan 0.000 0.479 37 A N 3.372 126.474 122.820 0.469 0.000 2.371 37 A HA 0.735 5.055 4.320 0.000 0.000 0.311 37 A C -1.243 176.574 177.584 0.388 0.000 1.068 37 A CA -0.968 51.336 52.037 0.444 0.000 0.744 37 A CB 1.510 20.844 19.000 0.557 0.000 1.239 37 A HN 0.570 nan 8.150 nan 0.000 0.435 38 K N 1.737 122.251 120.400 0.191 0.000 2.182 38 K HA 0.502 4.823 4.320 0.000 0.000 0.262 38 K C -0.868 175.715 176.600 -0.029 0.000 0.957 38 K CA -0.344 55.853 56.287 -0.150 0.000 0.842 38 K CB 1.209 33.547 32.500 -0.270 0.000 1.099 38 K HN 0.779 nan 8.250 nan 0.000 0.438 39 Q N 3.627 123.363 119.800 -0.106 0.000 2.397 39 Q HA 0.393 4.733 4.340 0.000 0.000 0.260 39 Q C -1.537 174.419 176.000 -0.074 0.000 1.002 39 Q CA -0.602 55.202 55.803 0.002 0.000 0.716 39 Q CB 1.702 30.527 28.738 0.146 0.000 1.258 39 Q HN 0.782 nan 8.270 nan 0.000 0.477 40 A N 2.344 125.136 122.820 -0.047 0.000 2.272 40 A HA 0.647 4.967 4.320 0.000 0.000 0.275 40 A C 1.026 178.613 177.584 0.005 0.000 1.096 40 A CA 0.345 52.360 52.037 -0.035 0.000 0.822 40 A CB 0.435 19.430 19.000 -0.008 0.000 1.088 40 A HN 0.973 nan 8.150 nan 0.000 0.495 41 A N -0.468 122.363 122.820 0.018 0.000 2.245 41 A HA 0.332 4.652 4.320 0.000 0.000 0.217 41 A C 1.167 178.775 177.584 0.039 0.000 1.171 41 A CA 1.642 53.699 52.037 0.034 0.000 0.688 41 A CB -0.708 18.323 19.000 0.051 0.000 0.781 41 A HN 2.204 nan 8.150 nan 0.000 0.479 42 G N -2.845 105.977 108.800 0.038 0.000 4.314 42 G HA2 0.525 4.486 3.960 0.000 0.000 0.249 42 G HA3 0.525 4.486 3.960 0.000 0.000 0.249 42 G C -0.078 174.849 174.900 0.045 0.000 3.443 42 G CA 0.308 45.433 45.100 0.041 0.000 0.602 42 G HN 1.071 nan 8.290 nan 0.000 0.241 43 A N -0.271 122.578 122.820 0.048 0.000 2.704 43 A HA 0.734 5.055 4.320 0.000 0.000 0.260 43 A C 1.418 179.043 177.584 0.069 0.000 1.144 43 A CA 1.120 53.193 52.037 0.060 0.000 0.985 43 A CB -0.075 18.964 19.000 0.065 0.000 1.256 43 A HN 2.398 nan 8.150 nan 0.000 0.598 44 G N -0.282 108.553 108.800 0.059 0.000 2.598 44 G HA2 -0.149 3.811 3.960 0.000 0.000 0.244 44 G HA3 -0.149 3.811 3.960 0.000 0.000 0.244 44 G C -0.372 174.578 174.900 0.084 0.000 1.302 44 G CA -0.012 45.127 45.100 0.064 0.000 0.903 44 G HN 0.846 nan 8.290 nan 0.000 0.575 45 L N 0.440 121.727 121.223 0.106 0.000 2.334 45 L HA 0.714 5.054 4.340 0.000 0.000 0.273 45 L C 0.164 177.155 176.870 0.202 0.000 1.013 45 L CA -0.669 54.262 54.840 0.152 0.000 0.816 45 L CB 1.911 44.063 42.059 0.155 0.000 1.278 45 L HN 0.682 nan 8.230 nan 0.000 0.431 46 E N 1.223 121.573 120.200 0.250 0.000 2.256 46 E HA 0.163 4.513 4.350 0.000 0.000 0.268 46 E C -1.742 175.116 176.600 0.430 0.000 0.877 46 E CA -0.670 55.932 56.400 0.337 0.000 0.757 46 E CB 2.414 32.324 29.700 0.349 0.000 1.183 46 E HN 0.429 nan 8.360 nan 0.000 0.418 47 W N 5.126 126.604 121.300 0.297 0.000 2.345 47 W HA 0.284 4.944 4.660 -0.000 0.000 0.308 47 W C -0.199 176.557 176.519 0.396 0.000 1.273 47 W CA -0.111 57.425 57.345 0.319 0.000 1.243 47 W CB 0.396 30.016 29.460 0.267 0.000 1.260 47 W HN 0.652 nan 8.180 nan 0.000 0.509 48 I N 5.056 125.486 120.570 -0.234 0.000 2.585 48 I HA 0.330 4.500 4.170 0.000 0.000 0.254 48 I C 1.472 177.111 176.117 -0.795 0.000 1.129 48 I CA 1.038 62.220 61.300 -0.198 0.000 1.455 48 I CB -0.471 37.514 38.000 -0.024 0.000 1.111 48 I HN 0.615 nan 8.210 nan 0.000 0.433 49 G N -0.449 107.472 108.800 -1.464 0.000 2.324 49 G HA2 0.293 4.253 3.960 0.000 0.000 0.293 49 G HA3 0.293 4.253 3.960 0.000 0.000 0.293 49 G C -1.932 172.668 174.900 -0.500 0.000 1.297 49 G CA -0.524 43.769 45.100 -1.345 0.000 0.853 49 G HN 0.134 nan 8.290 nan 0.000 0.535 50 Y N -1.447 118.679 120.300 -0.291 0.000 2.615 50 Y HA 0.882 5.432 4.550 0.000 0.000 0.341 50 Y C -0.301 175.474 175.900 -0.209 0.000 1.089 50 Y CA -1.216 56.702 58.100 -0.303 0.000 1.049 50 Y CB 1.829 39.801 38.460 -0.813 0.000 1.296 50 Y HN 0.922 nan 8.280 nan 0.000 0.470 51 I N 0.590 121.287 120.570 0.211 0.000 3.767 51 I HA 0.699 4.870 4.170 0.000 0.000 0.276 51 I C -2.460 173.773 176.117 0.193 0.000 1.128 51 I CA -2.284 59.114 61.300 0.163 0.000 1.212 51 I CB 2.810 40.880 38.000 0.117 0.000 1.369 51 I HN 0.590 nan 8.210 nan 0.000 0.459 52 P HA 0.355 nan 4.420 nan 0.000 0.524 52 P C 0.173 177.458 177.300 -0.024 0.000 1.093 52 P CA 0.674 63.728 63.100 -0.077 0.000 2.373 52 P CB 0.864 32.334 31.700 -0.383 0.000 1.201 53 A N 0.758 123.554 122.820 -0.040 0.000 1.845 53 A HA 0.071 4.392 4.320 0.000 0.000 0.215 53 A C 2.169 179.764 177.584 0.018 0.000 1.195 53 A CA 2.506 54.539 52.037 -0.006 0.000 0.616 53 A CB -1.528 17.462 19.000 -0.016 0.000 0.832 53 A HN 0.149 nan 8.150 nan 0.000 0.443 54 A N -2.796 120.038 122.820 0.024 0.000 2.030 54 A HA 0.408 4.728 4.320 0.000 0.000 0.215 54 A C 2.014 179.628 177.584 0.050 0.000 1.164 54 A CA 1.413 53.473 52.037 0.038 0.000 0.697 54 A CB -0.596 18.430 19.000 0.045 0.000 0.827 54 A HN 1.937 nan 8.150 nan 0.000 0.457 55 G N -1.946 106.889 108.800 0.058 0.000 2.213 55 G HA2 0.095 4.055 3.960 0.000 0.000 0.236 55 G HA3 0.095 4.055 3.960 0.000 0.000 0.236 55 G C 0.479 175.421 174.900 0.069 0.000 0.991 55 G CA 0.221 45.361 45.100 0.067 0.000 0.629 55 G HN 1.585 nan 8.290 nan 0.000 0.517 56 A N 0.354 123.218 122.820 0.074 0.000 2.454 56 A HA 0.797 5.117 4.320 0.000 0.000 0.260 56 A C 0.650 178.253 177.584 0.031 0.000 1.106 56 A CA 1.147 53.225 52.037 0.068 0.000 0.780 56 A CB 0.518 19.574 19.000 0.093 0.000 1.044 56 A HN 2.064 nan 8.150 nan 0.000 0.498 57 A N 2.265 125.051 122.820 -0.056 0.000 2.318 57 A HA 0.749 5.069 4.320 0.000 0.000 0.324 57 A C 0.230 177.520 177.584 -0.490 0.000 1.170 57 A CA 0.089 51.940 52.037 -0.309 0.000 0.810 57 A CB 0.894 19.711 19.000 -0.305 0.000 1.198 57 A HN 2.007 nan 8.150 nan 0.000 0.484 58 A N 1.751 124.046 122.820 -0.875 0.000 2.324 58 A HA 0.795 5.115 4.320 0.000 0.000 0.330 58 A C -1.188 176.027 177.584 -0.615 0.000 1.165 58 A CA -0.315 51.353 52.037 -0.614 0.000 0.813 58 A CB 0.458 18.967 19.000 -0.819 0.000 1.197 58 A HN 0.771 nan 8.150 nan 0.000 0.484 59 Y N 0.650 120.906 120.300 -0.074 0.000 2.499 59 Y HA 0.363 4.914 4.550 0.000 0.000 0.347 59 Y C 0.408 176.338 175.900 0.050 0.000 0.987 59 Y CA -1.046 56.997 58.100 -0.096 0.000 1.044 59 Y CB 1.591 40.013 38.460 -0.064 0.000 1.245 59 Y HN 0.714 nan 8.280 nan 0.000 0.461 60 N N 1.524 120.316 118.700 0.153 0.000 2.420 60 N HA 0.097 4.837 4.740 0.000 0.000 0.262 60 N C 0.624 176.183 175.510 0.081 0.000 1.144 60 N CA 0.400 53.585 53.050 0.224 0.000 0.952 60 N CB 1.577 40.169 38.487 0.176 0.000 1.081 60 N HN 0.937 nan 8.380 nan 0.000 0.480 61 A N 3.898 126.758 122.820 0.067 0.000 2.186 61 A HA -0.069 4.251 4.320 0.000 0.000 0.219 61 A C 1.934 179.461 177.584 -0.095 0.000 1.159 61 A CA 1.569 53.609 52.037 0.006 0.000 0.680 61 A CB -0.436 18.575 19.000 0.019 0.000 0.787 61 A HN 0.774 nan 8.150 nan 0.000 0.467 62 A N -1.614 121.046 122.820 -0.267 0.000 2.119 62 A HA 0.242 4.562 4.320 0.000 0.000 0.217 62 A C 1.337 178.648 177.584 -0.454 0.000 1.153 62 A CA 1.004 52.772 52.037 -0.448 0.000 0.692 62 A CB -0.472 18.140 19.000 -0.646 0.000 0.799 62 A HN 0.590 nan 8.150 nan 0.000 0.458 63 F N -1.101 118.880 119.950 0.051 0.000 2.798 63 F HA 0.141 4.668 4.527 0.000 0.000 0.328 63 F C 1.714 177.504 175.800 -0.016 0.000 1.098 63 F CA 0.025 58.041 58.000 0.027 0.000 1.172 63 F CB 0.344 39.370 39.000 0.043 0.000 1.072 63 F HN 0.176 nan 8.300 nan 0.000 0.555 64 K N 1.033 121.483 120.400 0.084 0.000 2.211 64 K HA -0.078 4.242 4.320 0.000 0.000 0.204 64 K C 1.913 178.427 176.600 -0.145 0.000 1.047 64 K CA 1.764 57.994 56.287 -0.096 0.000 0.935 64 K CB -0.726 31.686 32.500 -0.148 0.000 0.728 64 K HN 0.249 nan 8.250 nan 0.000 0.452 65 G N 1.655 110.421 108.800 -0.056 0.000 2.744 65 G HA2 -0.146 3.814 3.960 0.000 0.000 0.211 65 G HA3 -0.146 3.814 3.960 0.000 0.000 0.211 65 G C 0.993 175.866 174.900 -0.044 0.000 1.143 65 G CA 0.333 45.397 45.100 -0.060 0.000 0.788 65 G HN 0.558 nan 8.290 nan 0.000 0.534 66 K N -0.982 119.409 120.400 -0.015 0.000 2.469 66 K HA 0.642 4.962 4.320 0.000 0.000 0.204 66 K C 0.127 176.698 176.600 -0.048 0.000 1.047 66 K CA -0.152 56.123 56.287 -0.021 0.000 1.072 66 K CB 1.195 33.704 32.500 0.015 0.000 0.863 66 K HN 0.103 nan 8.250 nan 0.000 0.530 67 A N 0.929 123.717 122.820 -0.054 0.000 2.393 67 A HA 0.644 4.965 4.320 0.000 0.000 0.306 67 A C -1.090 176.474 177.584 -0.033 0.000 1.050 67 A CA -0.546 51.466 52.037 -0.041 0.000 0.724 67 A CB 1.803 20.844 19.000 0.067 0.000 1.248 67 A HN 0.108 nan 8.150 nan 0.000 0.424 68 T N 2.761 117.315 114.554 0.000 0.000 2.928 68 T HA 0.563 4.914 4.350 0.000 0.000 0.296 68 T C -0.698 174.048 174.700 0.077 0.000 1.000 68 T CA -0.266 61.884 62.100 0.083 0.000 0.989 68 T CB 0.840 69.698 68.868 -0.016 0.000 1.005 68 T HN 0.502 nan 8.240 nan 0.000 0.442 69 L N 2.368 123.694 121.223 0.173 0.000 2.334 69 L HA 0.939 5.279 4.340 0.000 0.000 0.276 69 L C 0.116 177.045 176.870 0.099 0.000 1.014 69 L CA -0.889 53.963 54.840 0.020 0.000 0.815 69 L CB 1.592 43.584 42.059 -0.112 0.000 1.268 69 L HN 0.800 nan 8.230 nan 0.000 0.428 70 A N 2.154 125.069 122.820 0.158 0.000 2.583 70 A HA 1.003 5.324 4.320 0.000 0.000 0.289 70 A C -1.559 176.216 177.584 0.318 0.000 1.151 70 A CA -0.336 51.820 52.037 0.199 0.000 0.695 70 A CB 2.040 21.132 19.000 0.154 0.000 1.290 70 A HN 0.810 nan 8.150 nan 0.000 0.419 71 A N 0.172 123.180 122.820 0.314 0.000 2.566 71 A HA 0.655 4.976 4.320 0.000 0.000 0.297 71 A C -2.090 175.704 177.584 0.349 0.000 1.059 71 A CA -0.242 52.028 52.037 0.387 0.000 0.691 71 A CB 1.630 20.837 19.000 0.344 0.000 1.282 71 A HN 0.817 nan 8.150 nan 0.000 0.401 72 D N 1.636 122.244 120.400 0.347 0.000 2.446 72 D HA 0.340 4.980 4.640 0.000 0.000 0.251 72 D C 0.788 177.179 176.300 0.152 0.000 1.137 72 D CA -0.387 53.749 54.000 0.226 0.000 0.890 72 D CB 0.978 41.907 40.800 0.215 0.000 1.071 72 D HN 0.480 nan 8.370 nan 0.000 0.528 73 K N 0.862 121.412 120.400 0.250 0.000 2.063 73 K HA -0.181 4.140 4.320 0.000 0.000 0.208 73 K C 1.922 178.547 176.600 0.042 0.000 1.048 73 K CA 1.555 58.005 56.287 0.273 0.000 0.928 73 K CB -0.164 32.488 32.500 0.253 0.000 0.713 73 K HN 0.412 nan 8.250 nan 0.000 0.442 74 S N 1.089 116.806 115.700 0.028 0.000 2.400 74 S HA -0.154 4.316 4.470 0.000 0.000 0.232 74 S C 1.884 176.438 174.600 -0.077 0.000 1.025 74 S CA 1.561 59.753 58.200 -0.014 0.000 0.993 74 S CB -0.352 62.851 63.200 0.006 0.000 0.808 74 S HN 0.352 nan 8.310 nan 0.000 0.478 75 S N -0.737 114.890 115.700 -0.123 0.000 2.593 75 S HA 0.420 4.890 4.470 0.000 0.000 0.236 75 S C 0.441 174.818 174.600 -0.373 0.000 0.991 75 S CA 0.168 58.263 58.200 -0.175 0.000 0.963 75 S CB -0.218 62.926 63.200 -0.092 0.000 0.865 75 S HN 0.444 nan 8.310 nan 0.000 0.488 76 S N 1.055 116.376 115.700 -0.633 0.000 3.549 76 S HA -0.129 4.341 4.470 0.000 0.000 0.366 76 S C 0.028 173.809 174.600 -1.365 0.000 1.012 76 S CA 1.105 58.433 58.200 -1.453 0.000 1.141 76 S CB -2.094 60.587 63.200 -0.864 0.000 0.910 76 S HN 0.806 nan 8.310 nan 0.000 0.471 77 T N 1.334 115.364 114.554 -0.873 0.000 2.863 77 T HA 0.733 5.083 4.350 0.000 0.000 0.285 77 T C -0.013 174.542 174.700 -0.242 0.000 1.009 77 T CA 0.040 61.828 62.100 -0.521 0.000 0.989 77 T CB 1.917 70.484 68.868 -0.502 0.000 1.004 77 T HN 0.504 nan 8.240 nan 0.000 0.455 78 A N 2.642 125.396 122.820 -0.109 0.000 2.337 78 A HA 0.846 5.166 4.320 0.000 0.000 0.329 78 A C -1.587 176.022 177.584 0.042 0.000 1.146 78 A CA -0.636 51.517 52.037 0.193 0.000 0.800 78 A CB 0.662 19.884 19.000 0.370 0.000 1.220 78 A HN 0.810 nan 8.150 nan 0.000 0.472 79 Y N 0.255 120.744 120.300 0.316 0.000 2.536 79 Y HA 0.663 5.213 4.550 0.000 0.000 0.347 79 Y C 0.006 175.801 175.900 -0.175 0.000 1.000 79 Y CA -0.701 57.480 58.100 0.135 0.000 1.051 79 Y CB 2.417 40.894 38.460 0.028 0.000 1.259 79 Y HN 0.676 nan 8.280 nan 0.000 0.468 80 M N 2.710 122.052 119.600 -0.429 0.000 2.142 80 M HA 0.817 5.297 4.480 0.000 0.000 0.299 80 M C -1.595 174.434 176.300 -0.451 0.000 0.960 80 M CA -0.510 54.316 55.300 -0.790 0.000 0.920 80 M CB 0.987 32.547 32.600 -1.733 0.000 1.541 80 M HN 0.823 nan 8.290 nan 0.000 0.429 81 A N 5.610 128.260 122.820 -0.282 0.000 2.337 81 A HA 0.989 5.309 4.320 0.000 0.000 0.331 81 A C -1.444 176.015 177.584 -0.208 0.000 1.137 81 A CA -0.649 51.261 52.037 -0.211 0.000 0.807 81 A CB 1.275 20.192 19.000 -0.140 0.000 1.250 81 A HN 0.909 nan 8.150 nan 0.000 0.468 82 L N 0.842 122.058 121.223 -0.012 0.000 2.666 82 L HA 0.464 4.804 4.340 0.000 0.000 0.259 82 L C -0.233 176.646 176.870 0.016 0.000 0.919 82 L CA -0.476 54.362 54.840 -0.003 0.000 0.927 82 L CB 2.620 44.673 42.059 -0.009 0.000 1.423 82 L HN 1.002 nan 8.230 nan 0.000 0.426 83 T N -2.870 111.701 114.554 0.028 0.000 2.907 83 T HA 0.327 4.678 4.350 0.000 0.000 0.290 83 T C 1.016 175.747 174.700 0.052 0.000 1.066 83 T CA 0.049 62.172 62.100 0.039 0.000 1.012 83 T CB 1.778 70.670 68.868 0.041 0.000 1.184 83 T HN 0.624 nan 8.240 nan 0.000 0.522 84 S N -0.550 115.185 115.700 0.057 0.000 2.442 84 S HA -0.153 4.317 4.470 0.000 0.000 0.236 84 S C 1.551 176.193 174.600 0.070 0.000 1.007 84 S CA 1.353 59.595 58.200 0.070 0.000 0.965 84 S CB -0.799 62.443 63.200 0.070 0.000 0.773 84 S HN 0.846 nan 8.310 nan 0.000 0.504 85 E N 0.895 121.134 120.200 0.064 0.000 2.409 85 E HA -0.126 4.225 4.350 0.000 0.000 0.198 85 E C 0.642 177.281 176.600 0.066 0.000 1.024 85 E CA 0.868 57.308 56.400 0.066 0.000 0.861 85 E CB -0.076 29.667 29.700 0.072 0.000 0.788 85 E HN 0.541 nan 8.360 nan 0.000 0.521 86 D N 0.110 120.553 120.400 0.072 0.000 2.347 86 D HA 0.001 4.641 4.640 0.000 0.000 0.213 86 D C 0.033 176.429 176.300 0.160 0.000 0.985 86 D CA 0.251 54.310 54.000 0.099 0.000 0.879 86 D CB 0.246 41.086 40.800 0.067 0.000 0.919 86 D HN -0.050 nan 8.370 nan 0.000 0.526 87 S N 0.592 116.359 115.700 0.113 0.000 2.525 87 S HA 0.439 4.909 4.470 0.000 0.000 0.285 87 S C 0.328 174.964 174.600 0.059 0.000 1.283 87 S CA -0.180 58.086 58.200 0.110 0.000 1.072 87 S CB 1.050 64.308 63.200 0.096 0.000 0.867 87 S HN 0.362 nan 8.310 nan 0.000 0.492 88 A N 3.070 125.914 122.820 0.041 0.000 2.415 88 A HA 0.559 4.879 4.320 0.000 0.000 0.294 88 A C -1.406 176.091 177.584 -0.145 0.000 1.019 88 A CA -0.739 51.218 52.037 -0.134 0.000 0.603 88 A CB 0.446 19.208 19.000 -0.397 0.000 1.382 88 A HN 0.532 nan 8.150 nan 0.000 0.483 89 V N 0.680 120.449 119.914 -0.242 0.000 2.481 89 V HA 0.572 4.692 4.120 0.000 0.000 0.286 89 V C -1.154 174.694 176.094 -0.409 0.000 1.042 89 V CA -0.053 62.101 62.300 -0.242 0.000 0.928 89 V CB 0.943 32.604 31.823 -0.269 0.000 0.986 89 V HN 0.673 nan 8.190 nan 0.000 0.462 90 Y N 3.682 123.879 120.300 -0.172 0.000 2.409 90 Y HA 0.667 5.217 4.550 0.001 0.000 0.343 90 Y C -0.541 175.339 175.900 -0.032 0.000 0.973 90 Y CA -0.681 57.432 58.100 0.021 0.000 1.064 90 Y CB 1.784 40.331 38.460 0.145 0.000 1.207 90 Y HN 0.526 nan 8.280 nan 0.000 0.452 91 Y N 1.259 121.798 120.300 0.397 0.000 2.524 91 Y HA 0.608 5.158 4.550 -0.000 0.000 0.344 91 Y C 0.072 176.016 175.900 0.074 0.000 1.012 91 Y CA -1.375 56.893 58.100 0.280 0.000 1.068 91 Y CB 1.460 40.182 38.460 0.437 0.000 1.249 91 Y HN 0.723 nan 8.280 nan 0.000 0.468 92 c N 0.449 118.987 118.600 -0.104 0.000 2.399 92 c HA 1.031 5.601 4.570 0.000 0.000 0.348 92 c C -0.123 173.743 174.090 -0.373 0.000 1.183 92 c CA -0.845 55.092 56.329 -0.653 0.000 2.023 92 c CB 0.527 42.342 42.510 -1.159 0.000 2.361 92 c HN 1.034 nan 8.230 nan 0.000 0.521 93 A N 1.682 124.197 122.820 -0.507 0.000 2.574 93 A HA 0.794 5.114 4.320 0.000 0.000 0.297 93 A C -0.765 176.579 177.584 -0.399 0.000 1.062 93 A CA -0.613 51.020 52.037 -0.674 0.000 0.686 93 A CB 1.113 19.230 19.000 -1.471 0.000 1.285 93 A HN 1.039 nan 8.150 nan 0.000 0.403 94 R N 0.674 120.973 120.500 -0.334 0.000 2.459 94 R HA 0.718 5.058 4.340 0.000 0.000 0.281 94 R C -0.309 175.893 176.300 -0.164 0.000 1.050 94 R CA 0.353 56.340 56.100 -0.188 0.000 1.055 94 R CB 1.161 31.274 30.300 -0.312 0.000 1.045 94 R HN 1.255 nan 8.270 nan 0.000 0.495 95 A N 1.985 124.800 122.820 -0.007 0.000 2.549 95 A HA 0.737 5.057 4.320 0.000 0.000 0.297 95 A C -1.109 176.497 177.584 0.036 0.000 1.061 95 A CA 0.094 52.099 52.037 -0.054 0.000 0.690 95 A CB 1.861 20.687 19.000 -0.290 0.000 1.287 95 A HN 0.859 nan 8.150 nan 0.000 0.402 96 A N 0.082 122.866 122.820 -0.059 0.000 1.868 96 A HA 0.676 4.997 4.320 0.000 0.000 0.132 96 A C 1.509 178.992 177.584 -0.168 0.000 1.440 96 A CA 1.315 53.218 52.037 -0.223 0.000 2.235 96 A CB -0.963 17.661 19.000 -0.627 0.000 2.253 96 A HN 2.123 nan 8.150 nan 0.000 1.206 97 A N -0.417 122.327 122.820 -0.127 0.000 1.993 97 A HA 0.700 5.020 4.320 0.000 0.000 0.207 97 A C 1.981 179.527 177.584 -0.063 0.000 1.224 97 A CA 1.740 53.722 52.037 -0.091 0.000 0.749 97 A CB -0.660 18.295 19.000 -0.074 0.000 0.884 97 A HN 1.361 nan 8.150 nan 0.000 0.467 98 A N -0.498 122.295 122.820 -0.045 0.000 3.129 98 A HA 0.623 4.943 4.320 0.000 0.000 0.200 98 A C 1.299 178.847 177.584 -0.059 0.000 1.924 98 A CA 1.050 53.064 52.037 -0.040 0.000 0.781 98 A CB -0.884 18.103 19.000 -0.022 0.000 1.283 98 A HN 1.083 nan 8.150 nan 0.000 0.467 99 G N -2.482 106.281 108.800 -0.061 0.000 3.039 99 G HA2 0.526 4.486 3.960 0.000 0.000 0.202 99 G HA3 0.526 4.486 3.960 0.000 0.000 0.202 99 G C -0.630 174.202 174.900 -0.113 0.000 1.151 99 G CA 0.205 45.253 45.100 -0.086 0.000 0.836 99 G HN 1.233 nan 8.290 nan 0.000 0.598 100 A N 1.040 123.798 122.820 -0.103 0.000 2.527 100 A HA 0.486 4.807 4.320 0.000 0.000 0.313 100 A C 0.958 178.508 177.584 -0.058 0.000 1.410 100 A CA 0.553 52.452 52.037 -0.231 0.000 1.060 100 A CB -0.104 18.669 19.000 -0.380 0.000 1.137 100 A HN 0.588 nan 8.150 nan 0.000 0.542 101 D N 1.357 121.702 120.400 -0.092 0.000 2.216 101 D HA -0.024 4.617 4.640 0.000 0.000 0.208 101 D C -0.135 176.040 176.300 -0.208 0.000 0.960 101 D CA 1.137 55.078 54.000 -0.099 0.000 0.861 101 D CB -0.141 40.601 40.800 -0.097 0.000 0.985 101 D HN 0.471 nan 8.370 nan 0.000 0.493 102 Y N -1.390 118.861 120.300 -0.082 0.000 2.446 102 Y HA 0.473 5.024 4.550 0.000 0.000 0.345 102 Y C -0.746 175.094 175.900 -0.100 0.000 0.984 102 Y CA -1.106 56.992 58.100 -0.002 0.000 1.058 102 Y CB 1.615 40.017 38.460 -0.097 0.000 1.220 102 Y HN -0.198 nan 8.280 nan 0.000 0.455 103 W N 0.505 121.841 121.300 0.060 0.000 2.864 103 W HA 0.673 5.334 4.660 0.002 0.000 0.343 103 W C 0.288 176.845 176.519 0.065 0.000 1.109 103 W CA -1.175 56.180 57.345 0.018 0.000 1.192 103 W CB 1.475 30.898 29.460 -0.062 0.000 1.426 103 W HN 0.698 nan 8.180 nan 0.000 0.529 104 G N 0.547 109.516 108.800 0.281 0.000 2.653 104 G HA2 0.170 4.130 3.960 0.000 0.000 0.265 104 G HA3 0.170 4.130 3.960 0.000 0.000 0.265 104 G C 0.161 175.259 174.900 0.331 0.000 1.237 104 G CA -0.217 45.014 45.100 0.219 0.000 0.946 104 G HN 0.472 nan 8.290 nan 0.000 0.522 105 Q N -0.840 119.091 119.800 0.219 0.000 2.451 105 Q HA 0.332 4.672 4.340 0.000 0.000 0.206 105 Q C 1.087 177.205 176.000 0.197 0.000 0.947 105 Q CA 1.045 56.971 55.803 0.206 0.000 0.937 105 Q CB -0.166 28.636 28.738 0.106 0.000 1.025 105 Q HN 1.311 nan 8.270 nan 0.000 0.511 106 G N -0.818 108.059 108.800 0.129 0.000 2.719 106 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 106 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 106 G C -0.688 174.143 174.900 -0.115 0.000 1.201 106 G CA -0.391 44.548 45.100 -0.268 0.000 0.768 106 G HN 0.059 nan 8.290 nan 0.000 0.629 107 T N 1.756 116.258 114.554 -0.087 0.000 2.879 107 T HA 0.647 4.997 4.350 0.000 0.000 0.290 107 T C 0.164 174.871 174.700 0.012 0.000 0.993 107 T CA -0.207 61.894 62.100 0.003 0.000 0.975 107 T CB 1.707 70.627 68.868 0.086 0.000 0.981 107 T HN 0.763 nan 8.240 nan 0.000 0.439 108 T N 4.021 118.563 114.554 -0.021 0.000 2.728 108 T HA 0.434 4.784 4.350 0.000 0.000 0.296 108 T C -0.317 174.394 174.700 0.019 0.000 0.940 108 T CA -0.449 61.642 62.100 -0.016 0.000 1.013 108 T CB 0.206 69.033 68.868 -0.069 0.000 0.912 108 T HN 0.302 nan 8.240 nan 0.000 0.484 109 L N 4.509 125.792 121.223 0.101 0.000 2.295 109 L HA 0.633 4.973 4.340 0.000 0.000 0.285 109 L C -0.222 176.687 176.870 0.066 0.000 1.035 109 L CA 0.163 55.052 54.840 0.082 0.000 0.806 109 L CB 1.468 43.618 42.059 0.151 0.000 1.214 109 L HN 0.515 nan 8.230 nan 0.000 0.426 110 T N 4.416 118.986 114.554 0.026 0.000 2.848 110 T HA 0.572 4.922 4.350 0.000 0.000 0.285 110 T C -0.949 173.802 174.700 0.084 0.000 0.995 110 T CA -0.397 61.730 62.100 0.046 0.000 0.970 110 T CB 1.606 70.448 68.868 -0.044 0.000 0.976 110 T HN 0.339 nan 8.240 nan 0.000 0.441 111 V N 3.144 123.126 119.914 0.113 0.000 2.334 111 V HA 0.791 4.911 4.120 0.000 0.000 0.281 111 V C -0.037 176.143 176.094 0.144 0.000 1.016 111 V CA -0.315 62.047 62.300 0.104 0.000 0.832 111 V CB 1.077 32.946 31.823 0.076 0.000 0.999 111 V HN 0.943 nan 8.190 nan 0.000 0.439 112 S N 2.798 118.596 115.700 0.162 0.000 2.567 112 S HA 0.361 4.831 4.470 0.000 0.000 0.270 112 S C 0.654 175.327 174.600 0.121 0.000 1.152 112 S CA 0.172 58.473 58.200 0.169 0.000 0.835 112 S CB 2.072 65.470 63.200 0.331 0.000 1.115 112 S HN 0.887 nan 8.310 nan 0.000 0.459 113 S N 1.661 117.393 115.700 0.055 0.000 2.548 113 S HA 0.486 4.956 4.470 0.000 0.000 0.215 113 S C 0.890 175.493 174.600 0.005 0.000 0.976 113 S CA 0.281 58.499 58.200 0.031 0.000 0.908 113 S CB -0.221 62.982 63.200 0.005 0.000 0.781 113 S HN 1.184 nan 8.310 nan 0.000 0.519 114 A N 3.043 125.831 122.820 -0.054 0.000 2.406 114 A HA 0.470 4.791 4.320 0.000 0.000 0.243 114 A C 0.715 178.297 177.584 -0.003 0.000 1.082 114 A CA -0.553 51.379 52.037 -0.175 0.000 0.786 114 A CB 0.226 18.843 19.000 -0.638 0.000 1.029 114 A HN 0.501 nan 8.150 nan 0.000 0.495 115 K N 0.783 121.182 120.400 -0.001 0.000 2.090 115 K HA 0.350 4.670 4.320 0.000 0.000 0.250 115 K C -0.508 176.244 176.600 0.253 0.000 1.004 115 K CA -0.192 56.161 56.287 0.109 0.000 0.919 115 K CB -0.214 32.325 32.500 0.065 0.000 1.045 115 K HN 0.407 nan 8.250 nan 0.000 0.471 116 T N 1.731 116.438 114.554 0.254 0.000 2.851 116 T HA 0.225 4.575 4.350 0.000 0.000 0.298 116 T C -0.615 174.247 174.700 0.271 0.000 0.977 116 T CA 0.057 62.350 62.100 0.322 0.000 1.126 116 T CB 0.268 69.265 68.868 0.214 0.000 0.916 116 T HN 0.515 nan 8.240 nan 0.000 0.529 117 T N 6.610 121.366 114.554 0.335 0.000 2.847 117 T HA 0.426 4.776 4.350 0.000 0.000 0.291 117 T C -2.550 172.245 174.700 0.158 0.000 0.998 117 T CA -1.323 60.908 62.100 0.218 0.000 0.967 117 T CB 1.624 70.599 68.868 0.178 0.000 0.954 117 T HN 0.252 nan 8.240 nan 0.000 0.441 118 P HA 0.251 nan 4.420 nan 0.000 0.272 118 P C -2.485 174.770 177.300 -0.075 0.000 1.230 118 P CA -1.385 61.715 63.100 -0.000 0.000 0.788 118 P CB -0.170 31.563 31.700 0.054 0.000 0.949 119 P HA 0.147 nan 4.420 nan 0.000 0.281 119 P C -0.780 176.446 177.300 -0.124 0.000 1.249 119 P CA -0.183 62.867 63.100 -0.084 0.000 0.810 119 P CB 0.811 32.407 31.700 -0.173 0.000 1.008 120 S N 0.523 116.118 115.700 -0.174 0.000 2.480 120 S HA 0.353 4.823 4.470 0.000 0.000 0.286 120 S C -0.084 174.179 174.600 -0.563 0.000 1.180 120 S CA -0.545 57.436 58.200 -0.365 0.000 1.075 120 S CB 0.579 63.517 63.200 -0.436 0.000 0.996 120 S HN 0.192 nan 8.310 nan 0.000 0.487 121 V N 5.031 124.647 119.914 -0.497 0.000 2.334 121 V HA 0.364 4.484 4.120 0.000 0.000 0.281 121 V C -1.357 174.539 176.094 -0.329 0.000 1.016 121 V CA -0.688 61.387 62.300 -0.374 0.000 0.832 121 V CB 0.244 31.944 31.823 -0.205 0.000 0.999 121 V HN 0.751 nan 8.190 nan 0.000 0.439 122 Y N 6.520 126.832 120.300 0.021 0.000 2.330 122 Y HA 0.538 5.088 4.550 -0.000 0.000 0.336 122 Y C -1.964 173.961 175.900 0.042 0.000 1.036 122 Y CA -3.423 54.694 58.100 0.030 0.000 1.125 122 Y CB 1.198 39.681 38.460 0.037 0.000 1.194 122 Y HN 0.413 nan 8.280 nan 0.000 0.469 123 P HA 0.237 nan 4.420 nan 0.000 0.275 123 P C -0.934 176.465 177.300 0.166 0.000 1.228 123 P CA -0.170 63.026 63.100 0.159 0.000 0.786 123 P CB 1.508 33.284 31.700 0.126 0.000 0.927 124 L N 1.889 123.217 121.223 0.176 0.000 2.316 124 L HA 0.606 4.946 4.340 0.000 0.000 0.280 124 L C 0.334 177.278 176.870 0.123 0.000 1.006 124 L CA -0.718 54.209 54.840 0.145 0.000 0.836 124 L CB 1.590 43.745 42.059 0.160 0.000 1.221 124 L HN 0.396 nan 8.230 nan 0.000 0.418 125 A N 5.040 127.913 122.820 0.087 0.000 2.320 125 A HA 0.970 5.290 4.320 0.000 0.000 0.334 125 A C -2.146 175.467 177.584 0.047 0.000 1.147 125 A CA -0.924 51.153 52.037 0.066 0.000 0.820 125 A CB 0.687 19.721 19.000 0.057 0.000 1.218 125 A HN 0.591 nan 8.150 nan 0.000 0.482 137 M N 1.779 121.376 119.600 -0.004 0.000 2.414 137 M HA 0.669 5.149 4.480 0.000 0.000 0.287 137 M C -2.089 174.207 176.300 -0.007 0.000 1.181 137 M CA -0.331 54.965 55.300 -0.007 0.000 0.933 137 M CB 2.110 34.707 32.600 -0.004 0.000 1.732 137 M HN 0.203 nan 8.290 nan 0.000 0.486 138 V N 3.161 123.067 119.914 -0.013 0.000 2.638 138 V HA 0.863 4.984 4.120 0.000 0.000 0.306 138 V C -0.989 175.093 176.094 -0.021 0.000 1.052 138 V CA -0.213 62.081 62.300 -0.011 0.000 0.885 138 V CB 2.229 34.046 31.823 -0.010 0.000 0.999 138 V HN 0.941 nan 8.190 nan 0.000 0.424 139 T N 6.279 120.828 114.554 -0.008 0.000 2.781 139 T HA 0.648 4.998 4.350 0.000 0.000 0.305 139 T C -0.186 174.515 174.700 0.002 0.000 1.001 139 T CA -0.483 61.614 62.100 -0.005 0.000 0.950 139 T CB 0.504 69.387 68.868 0.024 0.000 0.955 139 T HN 0.512 nan 8.240 nan 0.000 0.471 140 L N 2.385 123.586 121.223 -0.036 0.000 2.569 140 L HA 0.916 5.256 4.340 0.000 0.000 0.247 140 L C 1.030 177.943 176.870 0.072 0.000 1.135 140 L CA -0.924 53.918 54.840 0.002 0.000 0.812 140 L CB 0.954 42.983 42.059 -0.049 0.000 1.431 140 L HN 0.919 nan 8.230 nan 0.000 0.499 141 G N -1.463 107.466 108.800 0.215 0.000 2.600 141 G HA2 0.487 4.448 3.960 0.000 0.000 0.293 141 G HA3 0.487 4.448 3.960 0.000 0.000 0.293 141 G C -2.351 172.832 174.900 0.471 0.000 1.408 141 G CA -0.302 45.011 45.100 0.355 0.000 0.782 141 G HN 0.641 nan 8.290 nan 0.000 0.482 142 c N 0.077 118.907 118.600 0.383 0.000 2.716 142 c HA 0.663 5.233 4.570 0.000 0.000 0.366 142 c C -1.328 172.874 174.090 0.186 0.000 1.073 142 c CA -0.694 55.765 56.329 0.217 0.000 1.260 142 c CB 0.304 42.837 42.510 0.039 0.000 1.755 142 c HN 0.935 nan 8.230 nan 0.000 0.475 143 L N 6.973 128.295 121.223 0.166 0.000 2.287 143 L HA 0.781 5.121 4.340 0.000 0.000 0.287 143 L C -0.771 176.156 176.870 0.095 0.000 1.022 143 L CA 0.072 55.019 54.840 0.177 0.000 0.814 143 L CB 1.544 43.755 42.059 0.254 0.000 1.217 143 L HN 0.488 nan 8.230 nan 0.000 0.420 144 V N 5.924 125.899 119.914 0.102 0.000 2.275 144 V HA 0.445 4.565 4.120 0.000 0.000 0.272 144 V C -0.010 176.187 176.094 0.172 0.000 1.028 144 V CA -0.622 61.712 62.300 0.057 0.000 0.810 144 V CB 0.866 32.707 31.823 0.031 0.000 1.043 144 V HN 0.767 nan 8.190 nan 0.000 0.453 145 K N 2.952 123.404 120.400 0.087 0.000 2.207 145 K HA 0.648 4.968 4.320 0.000 0.000 0.255 145 K C 0.726 177.391 176.600 0.109 0.000 0.941 145 K CA 0.093 56.459 56.287 0.130 0.000 0.825 145 K CB 1.671 34.276 32.500 0.176 0.000 1.119 145 K HN 0.864 nan 8.250 nan 0.000 0.430 146 G N 3.356 112.195 108.800 0.066 0.000 2.333 146 G HA2 -0.268 3.692 3.960 0.000 0.000 0.296 146 G HA3 -0.268 3.692 3.960 0.000 0.000 0.296 146 G C -0.825 174.116 174.900 0.068 0.000 1.059 146 G CA 0.984 46.102 45.100 0.030 0.000 1.050 146 G HN 0.611 nan 8.290 nan 0.000 0.508 147 Y N -1.803 118.525 120.300 0.046 0.000 2.549 147 Y HA 0.887 5.437 4.550 -0.000 0.000 0.339 147 Y C -0.557 175.489 175.900 0.243 0.000 1.053 147 Y CA -3.313 54.771 58.100 -0.027 0.000 1.105 147 Y CB 1.598 39.855 38.460 -0.339 0.000 1.258 147 Y HN 0.516 nan 8.280 nan 0.000 0.478 148 F N 3.501 123.598 119.950 0.244 0.000 2.654 148 F HA 0.651 5.178 4.527 0.000 0.000 0.314 148 F C -3.119 172.935 175.800 0.423 0.000 1.116 148 F CA -2.022 56.181 58.000 0.338 0.000 1.017 148 F CB 2.342 41.455 39.000 0.189 0.000 1.285 148 F HN 0.456 nan 8.300 nan 0.000 0.448 149 P HA 0.260 nan 4.420 nan 0.000 0.301 149 P C -0.948 176.271 177.300 -0.135 0.000 1.309 149 P CA -0.314 62.245 63.100 -0.900 0.000 0.782 149 P CB 1.186 32.339 31.700 -0.911 0.000 1.282 150 E N 0.329 120.318 120.200 -0.351 0.000 2.425 150 E HA 0.146 4.496 4.350 0.000 0.000 0.258 150 E C -1.765 174.754 176.600 -0.135 0.000 1.151 150 E CA -0.780 55.495 56.400 -0.208 0.000 0.958 150 E CB -0.397 29.064 29.700 -0.398 0.000 0.968 150 E HN 0.438 nan 8.360 nan 0.000 0.451 151 P HA 0.381 nan 4.420 nan 0.000 0.307 151 P C -0.837 176.409 177.300 -0.089 0.000 1.307 151 P CA -0.585 62.469 63.100 -0.077 0.000 0.814 151 P CB 1.327 32.977 31.700 -0.084 0.000 1.311 152 V N -0.353 119.467 119.914 -0.157 0.000 2.789 152 V HA 0.489 4.609 4.120 0.000 0.000 0.311 152 V C -0.107 175.900 176.094 -0.145 0.000 1.073 152 V CA -0.360 61.793 62.300 -0.244 0.000 0.921 152 V CB 2.218 33.689 31.823 -0.587 0.000 1.009 152 V HN 0.842 nan 8.190 nan 0.000 0.426 153 T N 2.780 117.258 114.554 -0.127 0.000 2.856 153 T HA 0.835 5.185 4.350 0.000 0.000 0.283 153 T C -0.854 173.778 174.700 -0.113 0.000 1.008 153 T CA -0.594 61.450 62.100 -0.093 0.000 0.997 153 T CB 2.003 70.828 68.868 -0.073 0.000 0.992 153 T HN 0.457 nan 8.240 nan 0.000 0.454 163 S N -0.475 115.243 115.700 0.030 0.000 3.214 163 S HA -0.226 4.245 4.470 0.000 0.000 0.342 163 S C 1.380 175.991 174.600 0.019 0.000 1.204 163 S CA 2.186 60.392 58.200 0.010 0.000 0.984 163 S CB -0.931 62.272 63.200 0.005 0.000 0.975 163 S HN 1.084 nan 8.310 nan 0.000 0.607 164 G N -1.264 107.560 108.800 0.040 0.000 2.428 164 G HA2 -0.250 3.711 3.960 0.000 0.000 0.199 164 G HA3 -0.250 3.711 3.960 0.000 0.000 0.199 164 G C 0.802 175.727 174.900 0.042 0.000 1.005 164 G CA 0.478 45.600 45.100 0.037 0.000 0.671 164 G HN 0.730 nan 8.290 nan 0.000 0.485 165 S N -0.294 115.432 115.700 0.043 0.000 2.419 165 S HA 0.068 4.538 4.470 0.000 0.000 0.235 165 S C 0.918 175.544 174.600 0.043 0.000 1.019 165 S CA 1.216 59.438 58.200 0.037 0.000 0.982 165 S CB 0.070 63.291 63.200 0.036 0.000 0.789 165 S HN 0.603 nan 8.310 nan 0.000 0.490 166 L N 1.056 122.323 121.223 0.073 0.000 2.324 166 L HA 0.400 4.740 4.340 0.000 0.000 0.274 166 L C 0.723 177.634 176.870 0.068 0.000 1.012 166 L CA -0.173 54.705 54.840 0.064 0.000 0.859 166 L CB 1.460 43.578 42.059 0.099 0.000 1.224 166 L HN 0.037 nan 8.230 nan 0.000 0.429 167 S N 1.598 117.309 115.700 0.018 0.000 2.599 167 S HA 0.124 4.594 4.470 0.000 0.000 0.236 167 S C 0.806 175.377 174.600 -0.048 0.000 1.077 167 S CA 0.347 58.549 58.200 0.004 0.000 0.906 167 S CB 0.273 63.474 63.200 0.001 0.000 0.804 167 S HN 0.586 nan 8.310 nan 0.000 0.497 168 S N 0.653 116.315 115.700 -0.062 0.000 2.580 168 S HA 0.553 5.023 4.470 0.000 0.000 0.274 168 S C 0.595 175.112 174.600 -0.138 0.000 1.329 168 S CA 0.613 58.758 58.200 -0.092 0.000 1.036 168 S CB -0.104 63.055 63.200 -0.069 0.000 0.919 168 S HN 1.467 nan 8.310 nan 0.000 0.515 172 H N 1.478 120.487 119.070 -0.101 0.000 3.013 172 H HA 0.663 5.218 4.556 -0.002 0.000 0.326 172 H C -0.892 174.240 175.328 -0.327 0.000 0.973 172 H CA -0.215 55.682 56.048 -0.251 0.000 1.369 172 H CB 2.219 31.814 29.762 -0.279 0.000 1.598 172 H HN 0.874 nan 8.280 nan 0.000 0.518 173 T N 4.812 119.228 114.554 -0.230 0.000 2.779 173 T HA 0.354 4.704 4.350 0.000 0.000 0.280 173 T C 0.128 174.629 174.700 -0.332 0.000 0.987 173 T CA -0.528 61.485 62.100 -0.145 0.000 0.966 173 T CB 0.340 69.218 68.868 0.017 0.000 0.933 173 T HN 0.152 nan 8.240 nan 0.000 0.442 174 F N 4.170 124.200 119.950 0.134 0.000 2.371 174 F HA 0.431 4.957 4.527 -0.002 0.000 0.329 174 F C -1.592 174.270 175.800 0.103 0.000 1.107 174 F CA -2.552 55.512 58.000 0.108 0.000 1.137 174 F CB 0.115 39.173 39.000 0.097 0.000 1.214 174 F HN 0.305 nan 8.300 nan 0.000 0.536 175 P HA 0.193 nan 4.420 nan 0.000 0.272 175 P C -0.807 176.626 177.300 0.223 0.000 1.223 175 P CA -0.370 62.841 63.100 0.185 0.000 0.784 175 P CB 0.601 32.388 31.700 0.145 0.000 0.923 176 A N 2.185 125.132 122.820 0.212 0.000 2.366 176 A HA 0.416 4.736 4.320 0.000 0.000 0.249 176 A C -0.161 177.571 177.584 0.247 0.000 1.084 176 A CA -0.212 51.978 52.037 0.255 0.000 0.794 176 A CB 0.102 19.276 19.000 0.291 0.000 1.034 176 A HN 0.365 nan 8.150 nan 0.000 0.491 177 V N 2.131 122.170 119.914 0.209 0.000 2.604 177 V HA 0.401 4.521 4.120 0.000 0.000 0.305 177 V C -0.367 175.754 176.094 0.045 0.000 1.043 177 V CA -0.587 61.791 62.300 0.131 0.000 0.888 177 V CB 1.431 33.297 31.823 0.071 0.000 0.995 177 V HN 0.852 nan 8.190 nan 0.000 0.429 178 L N 4.134 125.314 121.223 -0.072 0.000 2.357 178 L HA 0.751 5.091 4.340 0.000 0.000 0.273 178 L C -0.348 176.402 176.870 -0.200 0.000 1.080 178 L CA 0.463 55.092 54.840 -0.351 0.000 0.803 178 L CB 1.446 43.196 42.059 -0.515 0.000 1.174 178 L HN 0.922 nan 8.230 nan 0.000 0.443 179 Q N 3.450 123.121 119.800 -0.215 0.000 2.430 179 Q HA 0.527 4.867 4.340 0.000 0.000 0.253 179 Q C -0.899 175.023 176.000 -0.130 0.000 0.945 179 Q CA -0.190 55.535 55.803 -0.130 0.000 0.964 179 Q CB 1.237 29.927 28.738 -0.081 0.000 1.460 179 Q HN 0.900 nan 8.270 nan 0.000 0.428 184 L N 0.872 121.963 121.223 -0.220 0.000 2.370 184 L HA 0.525 4.865 4.340 0.000 0.000 0.266 184 L C -0.578 176.110 176.870 -0.304 0.000 1.002 184 L CA -0.699 54.049 54.840 -0.154 0.000 0.818 184 L CB 0.968 42.979 42.059 -0.080 0.000 1.325 184 L HN -0.049 nan 8.230 nan 0.000 0.418 185 Y N 0.124 120.235 120.300 -0.314 0.000 2.376 185 Y HA 0.565 5.115 4.550 -0.000 0.000 0.325 185 Y C 0.586 176.181 175.900 -0.509 0.000 1.199 185 Y CA -0.203 57.605 58.100 -0.487 0.000 1.206 185 Y CB 1.841 39.795 38.460 -0.845 0.000 1.229 185 Y HN 0.437 nan 8.280 nan 0.000 0.480 186 T N 4.165 118.696 114.554 -0.037 0.000 2.916 186 T HA 0.588 4.938 4.350 0.000 0.000 0.298 186 T C -1.473 173.353 174.700 0.209 0.000 1.031 186 T CA -0.720 61.437 62.100 0.095 0.000 0.993 186 T CB 1.184 70.096 68.868 0.074 0.000 1.045 186 T HN 0.606 nan 8.240 nan 0.000 0.454 187 L N 1.873 123.272 121.223 0.294 0.000 2.359 187 L HA 0.937 5.277 4.340 0.000 0.000 0.256 187 L C -1.098 175.922 176.870 0.249 0.000 1.026 187 L CA -0.622 54.388 54.840 0.282 0.000 0.828 187 L CB 2.227 44.480 42.059 0.324 0.000 1.406 187 L HN 0.779 nan 8.230 nan 0.000 0.413 188 S N 0.988 116.871 115.700 0.304 0.000 2.570 188 S HA 0.769 5.239 4.470 0.000 0.000 0.286 188 S C -0.864 174.030 174.600 0.490 0.000 1.099 188 S CA -0.679 57.721 58.200 0.332 0.000 0.913 188 S CB 1.742 65.081 63.200 0.231 0.000 1.085 188 S HN 0.728 nan 8.310 nan 0.000 0.480 189 S N 0.848 116.808 115.700 0.433 0.000 2.547 189 S HA 0.803 5.273 4.470 0.000 0.000 0.281 189 S C -0.747 174.177 174.600 0.539 0.000 1.118 189 S CA -0.412 58.069 58.200 0.469 0.000 0.947 189 S CB 1.285 64.738 63.200 0.422 0.000 1.053 189 S HN 1.342 nan 8.310 nan 0.000 0.482 190 S N 2.303 118.270 115.700 0.445 0.000 2.599 190 S HA 0.842 5.312 4.470 0.000 0.000 0.294 190 S C -1.147 173.448 174.600 -0.008 0.000 1.094 190 S CA -0.737 57.629 58.200 0.276 0.000 0.931 190 S CB 1.681 65.078 63.200 0.328 0.000 1.093 190 S HN 1.263 nan 8.310 nan 0.000 0.488 191 V N 2.328 122.078 119.914 -0.272 0.000 2.568 191 V HA 0.432 4.552 4.120 0.000 0.000 0.276 191 V C -0.761 175.137 176.094 -0.327 0.000 1.002 191 V CA -0.198 61.788 62.300 -0.523 0.000 0.879 191 V CB 1.284 32.327 31.823 -1.300 0.000 1.040 191 V HN 1.088 nan 8.190 nan 0.000 0.457 192 T N 6.204 120.659 114.554 -0.165 0.000 2.743 192 T HA 0.417 4.767 4.350 0.000 0.000 0.290 192 T C -0.192 174.434 174.700 -0.123 0.000 0.908 192 T CA 0.417 62.457 62.100 -0.099 0.000 1.092 192 T CB 0.978 69.833 68.868 -0.021 0.000 0.882 192 T HN 0.627 nan 8.240 nan 0.000 0.531 193 V N 4.244 124.085 119.914 -0.122 0.000 3.019 193 V HA 0.660 4.780 4.120 0.000 0.000 0.317 193 V C 0.456 176.514 176.094 -0.059 0.000 1.094 193 V CA -0.828 61.412 62.300 -0.100 0.000 1.000 193 V CB 2.268 34.023 31.823 -0.114 0.000 1.060 193 V HN 0.977 nan 8.190 nan 0.000 0.443 194 T N 1.988 116.515 114.554 -0.044 0.000 2.856 194 T HA 0.151 4.501 4.350 0.000 0.000 0.306 194 T C 1.157 175.845 174.700 -0.022 0.000 1.062 194 T CA 0.271 62.354 62.100 -0.028 0.000 1.083 194 T CB 0.837 69.692 68.868 -0.023 0.000 0.984 194 T HN 0.725 nan 8.240 nan 0.000 0.542 195 S N 1.197 116.889 115.700 -0.014 0.000 2.402 195 S HA -0.012 4.458 4.470 0.000 0.000 0.229 195 S C 1.377 175.974 174.600 -0.005 0.000 1.021 195 S CA 0.336 58.531 58.200 -0.008 0.000 0.974 195 S CB -0.287 62.910 63.200 -0.005 0.000 0.800 195 S HN 0.788 nan 8.310 nan 0.000 0.484 199 R N 1.801 122.303 120.500 0.004 0.000 2.254 199 R HA 0.472 4.812 4.340 0.000 0.000 0.318 199 R C -2.347 173.960 176.300 0.012 0.000 1.031 199 R CA -1.161 54.946 56.100 0.013 0.000 0.905 199 R CB 0.800 31.108 30.300 0.013 0.000 1.050 199 R HN 0.229 nan 8.270 nan 0.000 0.456 203 E N 3.135 123.345 120.200 0.017 0.000 2.081 203 E HA 0.275 4.625 4.350 0.000 0.000 0.281 203 E C -0.374 176.245 176.600 0.031 0.000 0.986 203 E CA -0.069 56.344 56.400 0.021 0.000 0.796 203 E CB 1.393 31.103 29.700 0.017 0.000 1.085 203 E HN 0.437 nan 8.360 nan 0.000 0.398 204 T N 1.904 116.479 114.554 0.035 0.000 2.939 204 T HA 0.053 4.403 4.350 0.000 0.000 0.312 204 T C -0.083 174.656 174.700 0.065 0.000 1.064 204 T CA -0.043 62.085 62.100 0.046 0.000 1.136 204 T CB 0.241 69.133 68.868 0.040 0.000 1.035 204 T HN 0.182 nan 8.240 nan 0.000 0.538 205 V N 4.549 124.517 119.914 0.091 0.000 2.925 205 V HA 0.744 4.864 4.120 0.000 0.000 0.311 205 V C 0.110 176.308 176.094 0.174 0.000 1.104 205 V CA -0.797 61.591 62.300 0.147 0.000 0.954 205 V CB 2.684 34.602 31.823 0.159 0.000 1.022 205 V HN 1.156 nan 8.190 nan 0.000 0.427 209 N N 3.868 122.317 118.700 -0.418 0.000 2.443 209 N HA 0.654 5.394 4.740 0.000 0.000 0.269 209 N C -0.995 174.368 175.510 -0.243 0.000 0.985 209 N CA -0.603 52.301 53.050 -0.242 0.000 0.921 209 N CB 2.018 40.407 38.487 -0.165 0.000 1.195 209 N HN 0.475 nan 8.380 nan 0.000 0.492 210 V N 1.126 120.920 119.914 -0.199 0.000 2.513 210 V HA 0.848 4.968 4.120 0.000 0.000 0.299 210 V C -0.226 175.788 176.094 -0.134 0.000 1.035 210 V CA -0.750 61.440 62.300 -0.182 0.000 0.889 210 V CB 1.424 33.131 31.823 -0.193 0.000 0.988 210 V HN 0.771 nan 8.190 nan 0.000 0.440 211 A N 2.615 125.361 122.820 -0.123 0.000 2.371 211 A HA 0.723 5.043 4.320 0.000 0.000 0.311 211 A C -0.792 176.751 177.584 -0.069 0.000 1.068 211 A CA -0.500 51.486 52.037 -0.086 0.000 0.744 211 A CB 1.132 20.083 19.000 -0.082 0.000 1.239 211 A HN 0.993 nan 8.150 nan 0.000 0.435 212 H N 4.242 123.214 119.070 -0.163 0.000 2.716 212 H HA 0.272 4.828 4.556 0.000 0.000 0.260 212 H C -2.240 173.020 175.328 -0.112 0.000 1.280 212 H CA -1.887 54.053 56.048 -0.180 0.000 1.506 212 H CB 1.521 31.174 29.762 -0.183 0.000 1.514 212 H HN 0.380 nan 8.280 nan 0.000 0.502 213 P HA -0.193 nan 4.420 nan 0.000 0.216 213 P C 1.398 178.510 177.300 -0.312 0.000 1.154 213 P CA 1.952 64.903 63.100 -0.250 0.000 0.865 213 P CB 0.170 31.761 31.700 -0.182 0.000 0.789 214 A N -0.268 122.242 122.820 -0.517 0.000 2.019 214 A HA -0.133 4.187 4.320 0.000 0.000 0.219 214 A C 2.112 179.536 177.584 -0.266 0.000 1.164 214 A CA 2.084 53.901 52.037 -0.367 0.000 0.644 214 A CB -1.245 17.545 19.000 -0.349 0.000 0.805 214 A HN 0.378 nan 8.150 nan 0.000 0.449 215 S N -2.480 113.024 115.700 -0.326 0.000 2.539 215 S HA 0.285 4.756 4.470 0.000 0.000 0.221 215 S C 0.557 175.137 174.600 -0.033 0.000 0.987 215 S CA 0.695 58.867 58.200 -0.048 0.000 0.929 215 S CB -0.201 63.096 63.200 0.163 0.000 0.832 215 S HN 0.694 nan 8.310 nan 0.000 0.492 216 S N 0.850 116.499 115.700 -0.086 0.000 3.641 216 S HA -0.126 4.344 4.470 0.000 0.000 0.346 216 S C 0.025 174.610 174.600 -0.025 0.000 1.074 216 S CA 0.958 59.126 58.200 -0.054 0.000 1.026 216 S CB -2.203 60.975 63.200 -0.036 0.000 0.908 216 S HN 0.771 nan 8.310 nan 0.000 0.479 217 T N 1.935 116.484 114.554 -0.009 0.000 2.823 217 T HA 0.567 4.917 4.350 0.000 0.000 0.279 217 T C -0.117 174.576 174.700 -0.012 0.000 0.998 217 T CA -0.665 61.441 62.100 0.010 0.000 0.994 217 T CB 1.686 70.588 68.868 0.056 0.000 0.960 217 T HN 0.441 nan 8.240 nan 0.000 0.448 218 K N 2.109 122.493 120.400 -0.027 0.000 2.443 218 K HA 0.708 5.029 4.320 0.000 0.000 0.252 218 K C -1.809 174.759 176.600 -0.053 0.000 0.933 218 K CA -0.693 55.566 56.287 -0.047 0.000 0.792 218 K CB 1.590 34.062 32.500 -0.046 0.000 1.185 218 K HN 0.363 nan 8.250 nan 0.000 0.425 219 V N 2.574 122.442 119.914 -0.076 0.000 2.656 219 V HA 0.325 4.445 4.120 0.000 0.000 0.307 219 V C -1.353 174.681 176.094 -0.099 0.000 1.051 219 V CA -0.856 61.394 62.300 -0.082 0.000 0.893 219 V CB 1.975 33.739 31.823 -0.098 0.000 0.999 219 V HN 0.856 nan 8.190 nan 0.000 0.426 220 D N 3.120 123.472 120.400 -0.080 0.000 2.425 220 D HA 0.550 5.190 4.640 0.000 0.000 0.240 220 D C -0.521 175.737 176.300 -0.071 0.000 1.080 220 D CA -0.519 53.430 54.000 -0.085 0.000 0.836 220 D CB 1.555 42.321 40.800 -0.056 0.000 1.125 220 D HN 0.169 nan 8.370 nan 0.000 0.525 221 K N 2.288 122.632 120.400 -0.094 0.000 2.389 221 K HA 0.276 4.596 4.320 0.000 0.000 0.261 221 K C -0.451 176.140 176.600 -0.015 0.000 1.014 221 K CA -0.806 55.452 56.287 -0.049 0.000 0.920 221 K CB 0.538 33.008 32.500 -0.051 0.000 1.149 221 K HN 0.298 nan 8.250 nan 0.000 0.444 222 K N 3.098 123.509 120.400 0.019 0.000 2.237 222 K HA 0.266 4.587 4.320 0.000 0.000 0.270 222 K C 0.267 176.917 176.600 0.083 0.000 1.015 222 K CA -0.778 55.542 56.287 0.055 0.000 0.949 222 K CB 0.489 33.019 32.500 0.049 0.000 0.976 222 K HN 0.077 nan 8.250 nan 0.000 0.472 223 I N 1.210 121.856 120.570 0.127 0.000 3.194 223 I HA -0.164 4.006 4.170 0.000 0.000 0.195 223 I C 0.988 177.160 176.117 0.091 0.000 1.367 223 I CA -0.240 61.141 61.300 0.135 0.000 0.832 223 I CB -0.379 37.714 38.000 0.155 0.000 1.698 223 I HN 0.590 nan 8.210 nan 0.000 0.987 224 V N 0.000 119.963 119.914 0.082 0.000 2.409 224 V HA 0.000 4.120 4.120 0.000 0.000 0.244 224 V CA 0.000 62.337 62.300 0.061 0.000 1.235 224 V CB 0.000 31.856 31.823 0.055 0.000 1.184 224 V HN 0.000 nan 8.190 nan 0.000 0.556