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 1gtv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERS DATA SEQUENCE RGRAQRDPGR ARDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLA 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 L N 6.154 127.367 121.223 -0.018 0.000 2.319 2 L HA 0.754 5.089 4.340 -0.008 0.000 0.281 2 L C -1.445 175.421 176.870 -0.007 0.000 1.005 2 L CA -0.070 54.741 54.840 -0.048 0.000 0.828 2 L CB 1.138 43.156 42.059 -0.067 0.000 1.227 2 L HN 0.658 nan 8.230 nan 0.000 0.415 3 I N 4.681 125.237 120.570 -0.024 0.000 2.465 3 I HA 0.712 4.877 4.170 -0.008 0.000 0.291 3 I C -0.265 175.835 176.117 -0.029 0.000 1.014 3 I CA -0.692 60.627 61.300 0.032 0.000 1.093 3 I CB 2.001 40.037 38.000 0.059 0.000 1.267 3 I HN 0.735 nan 8.210 nan 0.000 0.431 4 A N 7.354 130.162 122.820 -0.020 0.000 2.331 4 A HA 0.769 5.084 4.320 -0.008 0.000 0.320 4 A C -0.712 176.871 177.584 -0.001 0.000 1.138 4 A CA -0.519 51.512 52.037 -0.010 0.000 0.790 4 A CB 0.891 19.927 19.000 0.060 0.000 1.206 4 A HN 0.516 nan 8.150 nan 0.000 0.470 5 I N 2.577 123.164 120.570 0.030 0.000 2.331 5 I HA 0.395 4.560 4.170 -0.008 0.000 0.292 5 I C 0.042 176.190 176.117 0.051 0.000 0.998 5 I CA -0.097 61.218 61.300 0.025 0.000 1.267 5 I CB 0.942 38.958 38.000 0.026 0.000 1.386 5 I HN 0.625 nan 8.210 nan 0.000 0.476 6 E N 3.608 123.819 120.200 0.018 0.000 2.320 6 E HA 0.864 5.208 4.350 -0.008 0.000 0.264 6 E C -0.142 176.323 176.600 -0.225 0.000 0.923 6 E CA -0.732 55.663 56.400 -0.009 0.000 0.796 6 E CB 3.000 32.755 29.700 0.093 0.000 1.262 6 E HN 0.810 nan 8.360 nan 0.000 0.428 7 G N -0.606 107.939 108.800 -0.425 0.000 2.350 7 G HA2 0.229 4.184 3.960 -0.008 0.000 0.304 7 G HA3 0.229 4.184 3.960 -0.008 0.000 0.304 7 G C -0.423 174.534 174.900 0.094 0.000 1.421 7 G CA -0.374 44.498 45.100 -0.380 0.000 0.934 7 G HN 0.430 nan 8.290 nan 0.000 0.632 8 V N -1.467 118.543 119.914 0.160 0.000 3.441 8 V HA 0.482 4.597 4.120 -0.008 0.000 0.300 8 V C 0.365 176.610 176.094 0.252 0.000 1.091 8 V CA -0.489 61.986 62.300 0.292 0.000 1.099 8 V CB 0.663 32.580 31.823 0.157 0.000 1.138 8 V HN 0.663 nan 8.190 nan 0.000 0.471 9 D N 1.304 121.877 120.400 0.288 0.000 2.425 9 D HA 0.348 4.983 4.640 -0.008 0.000 0.247 9 D C 1.171 177.549 176.300 0.129 0.000 1.147 9 D CA 1.652 55.771 54.000 0.199 0.000 0.879 9 D CB 0.979 41.901 40.800 0.203 0.000 1.179 9 D HN 1.409 nan 8.370 nan 0.000 0.456 10 G N 2.098 110.959 108.800 0.101 0.000 2.143 10 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.248 10 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.248 10 G C 1.013 175.947 174.900 0.057 0.000 0.991 10 G CA 0.399 45.541 45.100 0.071 0.000 0.689 10 G HN 0.658 nan 8.290 nan 0.000 0.522 11 A N -0.511 122.345 122.820 0.060 0.000 2.067 11 A HA 0.536 4.851 4.320 -0.008 0.000 0.217 11 A C 2.514 180.113 177.584 0.025 0.000 1.156 11 A CA 2.079 54.138 52.037 0.037 0.000 0.683 11 A CB -0.270 18.746 19.000 0.028 0.000 0.808 11 A HN 2.485 nan 8.150 nan 0.000 0.455 12 G N -0.890 107.929 108.800 0.031 0.000 2.141 12 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.164 12 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.164 12 G C 0.717 175.629 174.900 0.019 0.000 1.009 12 G CA 0.479 45.592 45.100 0.022 0.000 0.677 12 G HN 0.444 nan 8.290 nan 0.000 0.508 13 K N -0.147 120.270 120.400 0.028 0.000 2.026 13 K HA -0.085 4.230 4.320 -0.008 0.000 0.208 13 K C 2.994 179.608 176.600 0.023 0.000 1.048 13 K CA 2.126 58.429 56.287 0.027 0.000 0.929 13 K CB -0.257 32.268 32.500 0.043 0.000 0.713 13 K HN 0.517 nan 8.250 nan 0.000 0.439 14 R N 1.226 121.743 120.500 0.029 0.000 2.091 14 R HA -0.139 4.196 4.340 -0.008 0.000 0.238 14 R C 2.319 178.626 176.300 0.013 0.000 1.136 14 R CA 2.387 58.500 56.100 0.022 0.000 0.959 14 R CB -1.951 28.366 30.300 0.028 0.000 0.856 14 R HN 0.293 nan 8.270 nan 0.000 0.437 15 T N 0.931 115.492 114.554 0.011 0.000 2.777 15 T HA -0.088 4.257 4.350 -0.008 0.000 0.266 15 T C 1.961 176.659 174.700 -0.003 0.000 1.040 15 T CA 1.316 63.419 62.100 0.004 0.000 1.141 15 T CB -0.294 68.577 68.868 0.004 0.000 0.868 15 T HN 0.271 nan 8.240 nan 0.000 0.444 16 L N 1.413 122.634 121.223 -0.003 0.000 2.083 16 L HA 0.001 4.336 4.340 -0.008 0.000 0.209 16 L C 2.372 179.237 176.870 -0.008 0.000 1.083 16 L CA 1.370 56.203 54.840 -0.012 0.000 0.752 16 L CB -0.712 41.340 42.059 -0.011 0.000 0.899 16 L HN 0.069 nan 8.230 nan 0.000 0.433 17 V N 0.212 120.128 119.914 0.004 0.000 2.343 17 V HA -0.273 3.842 4.120 -0.008 0.000 0.247 17 V C 3.008 179.109 176.094 0.011 0.000 1.051 17 V CA 2.081 64.388 62.300 0.012 0.000 1.036 17 V CB -1.396 30.431 31.823 0.006 0.000 0.654 17 V HN 0.681 nan 8.190 nan 0.000 0.451 18 E N 0.512 120.714 120.200 0.003 0.000 2.031 18 E HA -0.296 4.049 4.350 -0.008 0.000 0.193 18 E C 2.119 178.716 176.600 -0.003 0.000 0.994 18 E CA 1.769 58.170 56.400 0.002 0.000 0.800 18 E CB -0.551 29.149 29.700 -0.001 0.000 0.752 18 E HN 0.720 nan 8.360 nan 0.000 0.447 19 K N -0.621 119.769 120.400 -0.017 0.000 2.057 19 K HA -0.019 4.296 4.320 -0.008 0.000 0.207 19 K C 2.284 178.847 176.600 -0.061 0.000 1.049 19 K CA 1.243 57.508 56.287 -0.037 0.000 0.931 19 K CB -0.233 32.240 32.500 -0.044 0.000 0.714 19 K HN 0.265 nan 8.250 nan 0.000 0.440 20 L N 1.241 122.429 121.223 -0.059 0.000 2.046 20 L HA -0.135 4.200 4.340 -0.008 0.000 0.208 20 L C 2.013 178.877 176.870 -0.010 0.000 1.077 20 L CA 1.739 56.513 54.840 -0.110 0.000 0.747 20 L CB -0.496 41.539 42.059 -0.040 0.000 0.896 20 L HN 0.002 nan 8.230 nan 0.000 0.432 21 S N -0.332 115.423 115.700 0.092 0.000 2.382 21 S HA -0.117 4.348 4.470 -0.008 0.000 0.228 21 S C 1.900 176.565 174.600 0.108 0.000 1.027 21 S CA 1.074 59.369 58.200 0.159 0.000 0.991 21 S CB -0.917 62.332 63.200 0.081 0.000 0.823 21 S HN 0.688 nan 8.310 nan 0.000 0.469 22 G N 1.232 110.051 108.800 0.032 0.000 2.422 22 G HA2 -0.038 3.917 3.960 -0.008 0.000 0.218 22 G HA3 -0.038 3.917 3.960 -0.008 0.000 0.218 22 G C 1.546 176.440 174.900 -0.010 0.000 1.146 22 G CA 0.870 45.978 45.100 0.013 0.000 0.769 22 G HN 0.571 nan 8.290 nan 0.000 0.547 23 A N 0.402 123.173 122.820 -0.082 0.000 1.902 23 A HA 0.148 4.463 4.320 -0.008 0.000 0.217 23 A C 2.201 179.709 177.584 -0.127 0.000 1.181 23 A CA 1.184 53.124 52.037 -0.161 0.000 0.623 23 A CB -0.554 18.262 19.000 -0.306 0.000 0.818 23 A HN 0.341 nan 8.150 nan 0.000 0.443 24 F N -0.339 119.598 119.950 -0.022 0.000 2.134 24 F HA -0.155 4.367 4.527 -0.009 0.000 0.299 24 F C 2.682 178.481 175.800 -0.001 0.000 1.097 24 F CA 1.458 59.450 58.000 -0.014 0.000 1.264 24 F CB -0.120 38.873 39.000 -0.012 0.000 1.001 24 F HN 0.100 nan 8.300 nan 0.000 0.479 25 R N -0.018 120.598 120.500 0.193 0.000 2.115 25 R HA -0.084 4.251 4.340 -0.008 0.000 0.230 25 R C 2.300 178.642 176.300 0.071 0.000 1.111 25 R CA 0.960 57.129 56.100 0.115 0.000 0.976 25 R CB -0.542 29.811 30.300 0.087 0.000 0.870 25 R HN 0.238 nan 8.270 nan 0.000 0.445 26 A N 0.761 123.609 122.820 0.048 0.000 2.067 26 A HA 0.022 4.337 4.320 -0.008 0.000 0.219 26 A C 1.999 179.598 177.584 0.026 0.000 1.158 26 A CA 1.402 53.452 52.037 0.021 0.000 0.661 26 A CB -0.158 18.839 19.000 -0.006 0.000 0.801 26 A HN 0.348 nan 8.150 nan 0.000 0.452 27 A N -1.975 120.875 122.820 0.049 0.000 2.308 27 A HA 0.451 4.766 4.320 -0.008 0.000 0.217 27 A C 1.619 179.242 177.584 0.065 0.000 1.216 27 A CA 1.024 53.095 52.037 0.055 0.000 0.864 27 A CB -0.659 18.388 19.000 0.078 0.000 0.902 27 A HN 1.747 nan 8.150 nan 0.000 0.499 28 G N -0.024 108.814 108.800 0.064 0.000 2.157 28 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.239 28 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.239 28 G C 0.116 175.049 174.900 0.055 0.000 0.982 28 G CA 0.094 45.224 45.100 0.051 0.000 0.650 28 G HN 0.678 nan 8.290 nan 0.000 0.527 29 R N 0.870 121.420 120.500 0.084 0.000 2.428 29 R HA 0.658 4.993 4.340 -0.008 0.000 0.294 29 R C 0.445 176.784 176.300 0.066 0.000 1.000 29 R CA -0.038 56.099 56.100 0.061 0.000 0.960 29 R CB 0.846 31.178 30.300 0.053 0.000 1.076 29 R HN 0.707 nan 8.270 nan 0.000 0.475 30 S N 0.398 116.128 115.700 0.051 0.000 2.565 30 S HA 0.456 4.921 4.470 -0.008 0.000 0.276 30 S C 0.223 174.929 174.600 0.176 0.000 1.326 30 S CA -0.747 57.520 58.200 0.112 0.000 1.045 30 S CB 1.166 64.389 63.200 0.038 0.000 0.918 30 S HN 0.386 nan 8.310 nan 0.000 0.505 31 V N 1.442 121.490 119.914 0.223 0.000 2.709 31 V HA 0.851 4.965 4.120 -0.008 0.000 0.308 31 V C 0.002 176.028 176.094 -0.114 0.000 1.062 31 V CA -0.656 61.683 62.300 0.065 0.000 0.901 31 V CB 1.603 33.450 31.823 0.040 0.000 1.003 31 V HN 1.264 nan 8.190 nan 0.000 0.425 32 A N 2.575 125.158 122.820 -0.395 0.000 2.401 32 A HA 0.997 5.312 4.320 -0.008 0.000 0.310 32 A C -0.205 177.182 177.584 -0.328 0.000 1.075 32 A CA -0.355 51.295 52.037 -0.646 0.000 0.746 32 A CB 2.024 20.272 19.000 -1.253 0.000 1.277 32 A HN 1.053 nan 8.150 nan 0.000 0.425 33 T N -0.900 113.502 114.554 -0.254 0.000 2.906 33 T HA 0.744 5.089 4.350 -0.008 0.000 0.295 33 T C -1.118 173.471 174.700 -0.185 0.000 1.061 33 T CA -0.660 61.336 62.100 -0.173 0.000 1.000 33 T CB 1.418 70.219 68.868 -0.111 0.000 1.103 33 T HN 1.425 nan 8.240 nan 0.000 0.486 34 L N 1.063 122.173 121.223 -0.188 0.000 2.513 34 L HA 0.853 5.188 4.340 -0.008 0.000 0.261 34 L C -1.285 175.392 176.870 -0.322 0.000 0.945 34 L CA -0.651 54.024 54.840 -0.275 0.000 0.848 34 L CB 1.839 43.713 42.059 -0.309 0.000 1.334 34 L HN 1.238 nan 8.230 nan 0.000 0.407 35 A N 3.518 126.100 122.820 -0.397 0.000 2.342 35 A HA 0.864 5.179 4.320 -0.008 0.000 0.323 35 A C -1.597 175.672 177.584 -0.526 0.000 1.125 35 A CA -0.292 51.554 52.037 -0.319 0.000 0.785 35 A CB 0.745 19.656 19.000 -0.149 0.000 1.221 35 A HN 0.475 nan 8.150 nan 0.000 0.463 36 F N 1.653 121.570 119.950 -0.055 0.000 2.508 36 F HA 0.561 5.083 4.527 -0.008 0.000 0.325 36 F C -2.196 173.489 175.800 -0.191 0.000 1.090 36 F CA -2.184 55.757 58.000 -0.097 0.000 0.945 36 F CB 2.035 41.036 39.000 0.002 0.000 1.156 36 F HN 0.309 nan 8.300 nan 0.000 0.463 37 P HA 0.213 nan 4.420 nan 0.000 0.271 37 P C -0.625 176.395 177.300 -0.467 0.000 1.218 37 P CA -0.473 62.505 63.100 -0.203 0.000 0.780 37 P CB 0.541 32.058 31.700 -0.305 0.000 0.901 38 R N 2.350 122.745 120.500 -0.174 0.000 4.164 38 R HA 0.146 4.481 4.340 -0.008 0.000 0.195 38 R C -0.150 176.098 176.300 -0.086 0.000 1.712 38 R CA -0.233 55.761 56.100 -0.177 0.000 1.457 38 R CB -0.921 29.334 30.300 -0.076 0.000 1.387 38 R HN 0.565 nan 8.270 nan 0.000 0.785 39 Y N 0.405 120.736 120.300 0.052 0.000 2.810 39 Y HA -0.145 4.399 4.550 -0.009 0.000 0.332 39 Y C 1.904 177.817 175.900 0.022 0.000 1.243 39 Y CA 0.998 59.125 58.100 0.045 0.000 1.537 39 Y CB 0.438 38.921 38.460 0.037 0.000 1.265 39 Y HN 0.749 nan 8.280 nan 0.000 0.572 40 G N 1.871 110.785 108.800 0.191 0.000 2.363 40 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.238 40 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.238 40 G C 0.853 175.793 174.900 0.067 0.000 1.062 40 G CA 0.586 45.747 45.100 0.103 0.000 0.629 40 G HN 0.637 nan 8.290 nan 0.000 0.514 41 Q N -0.218 119.617 119.800 0.059 0.000 2.356 41 Q HA 0.420 4.755 4.340 -0.008 0.000 0.205 41 Q C 0.730 176.755 176.000 0.043 0.000 0.901 41 Q CA 0.846 56.672 55.803 0.038 0.000 0.938 41 Q CB 0.907 29.655 28.738 0.017 0.000 1.081 41 Q HN 0.434 nan 8.270 nan 0.000 0.517 42 S N -0.375 115.358 115.700 0.056 0.000 2.672 42 S HA 0.245 4.710 4.470 -0.008 0.000 0.291 42 S C 0.722 175.352 174.600 0.049 0.000 1.145 42 S CA -0.594 57.638 58.200 0.053 0.000 1.013 42 S CB 1.597 64.838 63.200 0.069 0.000 1.017 42 S HN -0.010 nan 8.310 nan 0.000 0.487 43 V N 5.150 125.080 119.914 0.027 0.000 2.287 43 V HA -0.155 3.960 4.120 -0.008 0.000 0.248 43 V C 2.874 178.963 176.094 -0.008 0.000 1.053 43 V CA 2.563 64.869 62.300 0.010 0.000 1.027 43 V CB -1.315 30.504 31.823 -0.008 0.000 0.646 43 V HN 0.963 nan 8.190 nan 0.000 0.447 44 A N 0.062 122.872 122.820 -0.017 0.000 1.883 44 A HA -0.197 4.118 4.320 -0.008 0.000 0.217 44 A C 2.428 179.979 177.584 -0.054 0.000 1.186 44 A CA 2.428 54.433 52.037 -0.053 0.000 0.624 44 A CB -0.869 18.106 19.000 -0.042 0.000 0.822 44 A HN 0.605 nan 8.150 nan 0.000 0.444 45 A N -0.308 122.526 122.820 0.024 0.000 1.898 45 A HA -0.155 4.160 4.320 -0.008 0.000 0.216 45 A C 1.778 179.472 177.584 0.183 0.000 1.181 45 A CA 1.875 53.968 52.037 0.094 0.000 0.620 45 A CB -0.521 18.535 19.000 0.094 0.000 0.819 45 A HN 0.469 nan 8.150 nan 0.000 0.442 46 D N -0.024 120.469 120.400 0.154 0.000 2.123 46 D HA -0.064 4.571 4.640 -0.008 0.000 0.200 46 D C 1.858 178.227 176.300 0.115 0.000 0.976 46 D CA 0.949 55.050 54.000 0.168 0.000 0.831 46 D CB -0.313 40.558 40.800 0.117 0.000 0.974 46 D HN 0.501 nan 8.370 nan 0.000 0.469 47 I N 1.103 121.687 120.570 0.023 0.000 2.286 47 I HA -0.234 3.931 4.170 -0.008 0.000 0.248 47 I C 2.423 178.540 176.117 -0.000 0.000 1.115 47 I CA 0.818 62.083 61.300 -0.058 0.000 1.392 47 I CB -0.169 37.681 38.000 -0.250 0.000 1.065 47 I HN -0.079 nan 8.210 nan 0.000 0.418 48 A N 0.892 123.667 122.820 -0.074 0.000 1.877 48 A HA -0.200 4.115 4.320 -0.008 0.000 0.216 48 A C 2.563 180.164 177.584 0.029 0.000 1.186 48 A CA 1.997 53.934 52.037 -0.166 0.000 0.620 48 A CB -0.891 17.769 19.000 -0.568 0.000 0.822 48 A HN 0.426 nan 8.150 nan 0.000 0.443 49 A N -0.277 122.651 122.820 0.180 0.000 1.902 49 A HA -0.187 4.128 4.320 -0.008 0.000 0.217 49 A C 1.907 179.625 177.584 0.223 0.000 1.181 49 A CA 1.778 53.959 52.037 0.239 0.000 0.623 49 A CB -0.601 18.532 19.000 0.222 0.000 0.818 49 A HN 0.636 nan 8.150 nan 0.000 0.443 50 E N -0.271 120.036 120.200 0.179 0.000 2.110 50 E HA -0.094 4.251 4.350 -0.008 0.000 0.193 50 E C 2.252 178.933 176.600 0.134 0.000 0.988 50 E CA 0.974 57.465 56.400 0.152 0.000 0.804 50 E CB -0.285 29.534 29.700 0.199 0.000 0.745 50 E HN 0.631 nan 8.360 nan 0.000 0.458 51 A N 0.977 123.913 122.820 0.194 0.000 1.933 51 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 51 A C 2.092 179.683 177.584 0.012 0.000 1.175 51 A CA 0.935 53.042 52.037 0.116 0.000 0.628 51 A CB -0.497 18.564 19.000 0.102 0.000 0.814 51 A HN 0.158 nan 8.150 nan 0.000 0.444 52 L N -1.420 119.782 121.223 -0.035 0.000 2.465 52 L HA -0.083 4.252 4.340 -0.008 0.000 0.224 52 L C 1.343 178.055 176.870 -0.263 0.000 1.145 52 L CA 0.755 55.483 54.840 -0.186 0.000 0.834 52 L CB -0.387 41.487 42.059 -0.308 0.000 0.944 52 L HN 0.479 nan 8.230 nan 0.000 0.451 53 H N -0.898 118.141 119.070 -0.052 0.000 2.505 53 H HA 0.253 4.804 4.556 -0.007 0.000 0.286 53 H C 1.312 176.609 175.328 -0.052 0.000 1.072 53 H CA 0.520 56.538 56.048 -0.050 0.000 1.141 53 H CB 0.638 30.365 29.762 -0.058 0.000 1.550 53 H HN 0.247 nan 8.280 nan 0.000 0.547 54 G N 0.056 108.861 108.800 0.008 0.000 2.179 54 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.220 54 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.220 54 G C 0.183 175.052 174.900 -0.052 0.000 0.990 54 G CA -0.160 44.932 45.100 -0.013 0.000 0.646 54 G HN 0.433 nan 8.290 nan 0.000 0.517 55 E N -0.509 119.626 120.200 -0.107 0.000 2.284 55 E HA 0.586 4.931 4.350 -0.008 0.000 0.255 55 E C 0.428 176.891 176.600 -0.228 0.000 1.052 55 E CA -0.930 55.304 56.400 -0.276 0.000 0.904 55 E CB 0.459 29.833 29.700 -0.543 0.000 1.217 55 E HN 0.337 nan 8.360 nan 0.000 0.438 56 H N -0.447 118.624 119.070 0.002 0.000 2.819 56 H HA -0.191 4.359 4.556 -0.010 0.000 0.315 56 H C 0.851 176.178 175.328 -0.002 0.000 1.242 56 H CA 0.626 56.673 56.048 -0.003 0.000 1.157 56 H CB -2.130 27.627 29.762 -0.008 0.000 1.451 56 H HN 0.942 nan 8.280 nan 0.000 0.430 57 G N 1.458 110.297 108.800 0.065 0.000 2.672 57 G HA2 -0.440 3.514 3.960 -0.008 0.000 0.324 57 G HA3 -0.440 3.514 3.960 -0.008 0.000 0.324 57 G C 0.858 175.784 174.900 0.042 0.000 1.286 57 G CA 1.415 46.541 45.100 0.044 0.000 1.004 57 G HN 0.620 nan 8.290 nan 0.000 0.548 58 D N 0.765 121.188 120.400 0.039 0.000 2.325 58 D HA 0.266 4.901 4.640 -0.008 0.000 0.225 58 D C 2.063 178.385 176.300 0.038 0.000 1.096 58 D CA 0.574 54.594 54.000 0.034 0.000 0.844 58 D CB 0.220 41.035 40.800 0.025 0.000 0.925 58 D HN 0.453 nan 8.370 nan 0.000 0.513 59 L N 1.491 122.743 121.223 0.048 0.000 1.971 59 L HA -0.085 4.249 4.340 -0.008 0.000 0.215 59 L C 2.243 179.135 176.870 0.037 0.000 1.072 59 L CA 2.328 57.191 54.840 0.038 0.000 0.758 59 L CB -1.077 41.010 42.059 0.047 0.000 0.889 59 L HN 0.119 nan 8.230 nan 0.000 0.433 60 A N -1.091 121.756 122.820 0.045 0.000 2.070 60 A HA -0.168 4.147 4.320 -0.008 0.000 0.220 60 A C 2.365 180.001 177.584 0.086 0.000 1.159 60 A CA 1.639 53.709 52.037 0.055 0.000 0.656 60 A CB -1.046 17.974 19.000 0.034 0.000 0.800 60 A HN 0.718 nan 8.150 nan 0.000 0.453 61 S N -0.827 114.913 115.700 0.066 0.000 2.515 61 S HA 0.035 4.500 4.470 -0.008 0.000 0.231 61 S C 1.004 175.643 174.600 0.066 0.000 0.987 61 S CA 0.698 58.937 58.200 0.066 0.000 0.936 61 S CB -0.474 62.753 63.200 0.045 0.000 0.766 61 S HN 0.481 nan 8.310 nan 0.000 0.528 62 S N 0.593 116.331 115.700 0.063 0.000 2.438 62 S HA 0.430 4.895 4.470 -0.008 0.000 0.293 62 S C 0.989 175.638 174.600 0.082 0.000 1.141 62 S CA -0.771 57.467 58.200 0.064 0.000 1.080 62 S CB 1.109 64.337 63.200 0.047 0.000 0.978 62 S HN 0.163 nan 8.310 nan 0.000 0.479 63 V N 6.049 126.016 119.914 0.088 0.000 2.343 63 V HA -0.128 3.987 4.120 -0.008 0.000 0.247 63 V C 1.563 177.619 176.094 -0.063 0.000 1.051 63 V CA 1.785 64.106 62.300 0.035 0.000 1.036 63 V CB -1.018 30.803 31.823 -0.003 0.000 0.654 63 V HN 0.949 nan 8.190 nan 0.000 0.451 64 Y N 0.416 120.609 120.300 -0.177 0.000 2.373 64 Y HA 0.014 4.558 4.550 -0.010 0.000 0.293 64 Y C 2.439 178.254 175.900 -0.143 0.000 1.129 64 Y CA 0.865 58.772 58.100 -0.321 0.000 1.226 64 Y CB -0.756 37.416 38.460 -0.479 0.000 1.000 64 Y HN 0.180 nan 8.280 nan 0.000 0.549 65 A N -0.281 122.576 122.820 0.062 0.000 1.898 65 A HA -0.170 4.144 4.320 -0.008 0.000 0.216 65 A C 2.193 179.776 177.584 -0.002 0.000 1.181 65 A CA 1.613 53.673 52.037 0.038 0.000 0.620 65 A CB -0.520 18.494 19.000 0.023 0.000 0.819 65 A HN 0.233 nan 8.150 nan 0.000 0.442 66 M N -0.273 119.330 119.600 0.006 0.000 2.117 66 M HA -0.093 4.382 4.480 -0.008 0.000 0.262 66 M C 2.521 178.831 176.300 0.017 0.000 1.065 66 M CA 1.595 56.872 55.300 -0.038 0.000 1.114 66 M CB -1.589 31.099 32.600 0.147 0.000 1.361 66 M HN 0.481 nan 8.290 nan 0.000 0.408 67 A N -0.279 122.616 122.820 0.124 0.000 1.933 67 A HA -0.144 4.171 4.320 -0.008 0.000 0.218 67 A C 2.326 180.071 177.584 0.268 0.000 1.175 67 A CA 2.264 54.444 52.037 0.237 0.000 0.628 67 A CB -1.134 17.918 19.000 0.086 0.000 0.814 67 A HN 0.493 nan 8.150 nan 0.000 0.444 68 T N 0.482 115.175 114.554 0.233 0.000 2.746 68 T HA -0.074 4.271 4.350 -0.008 0.000 0.267 68 T C 1.789 176.528 174.700 0.064 0.000 1.039 68 T CA 1.405 63.648 62.100 0.238 0.000 1.142 68 T CB -0.363 68.644 68.868 0.232 0.000 0.866 68 T HN 0.381 nan 8.240 nan 0.000 0.444 69 L N -0.342 120.840 121.223 -0.068 0.000 2.046 69 L HA -0.030 4.305 4.340 -0.008 0.000 0.208 69 L C 2.272 179.044 176.870 -0.164 0.000 1.077 69 L CA 1.514 56.242 54.840 -0.186 0.000 0.747 69 L CB -0.615 41.226 42.059 -0.363 0.000 0.896 69 L HN 0.279 nan 8.230 nan 0.000 0.432 70 F N -0.246 119.717 119.950 0.022 0.000 2.234 70 F HA -0.166 4.356 4.527 -0.010 0.000 0.299 70 F C 2.594 178.354 175.800 -0.066 0.000 1.087 70 F CA 0.668 58.661 58.000 -0.012 0.000 1.340 70 F CB -0.377 38.618 39.000 -0.008 0.000 1.031 70 F HN 0.035 nan 8.300 nan 0.000 0.500 71 A N 0.227 123.112 122.820 0.108 0.000 1.929 71 A HA -0.074 4.241 4.320 -0.008 0.000 0.216 71 A C 2.139 179.696 177.584 -0.046 0.000 1.176 71 A CA 1.052 53.074 52.037 -0.025 0.000 0.628 71 A CB -0.887 18.093 19.000 -0.034 0.000 0.816 71 A HN 0.381 nan 8.150 nan 0.000 0.444 72 L N -0.468 120.748 121.223 -0.011 0.000 2.141 72 L HA -0.163 4.172 4.340 -0.008 0.000 0.209 72 L C 2.383 179.252 176.870 -0.000 0.000 1.094 72 L CA 1.512 56.342 54.840 -0.017 0.000 0.763 72 L CB -0.499 41.551 42.059 -0.015 0.000 0.908 72 L HN 0.448 nan 8.230 nan 0.000 0.437 73 D N 0.513 120.931 120.400 0.030 0.000 2.084 73 D HA -0.206 4.429 4.640 -0.008 0.000 0.194 73 D C 2.281 178.643 176.300 0.103 0.000 0.990 73 D CA 1.540 55.595 54.000 0.091 0.000 0.826 73 D CB 0.077 40.977 40.800 0.167 0.000 0.971 73 D HN 0.067 nan 8.370 nan 0.000 0.453 74 R N -0.155 120.327 120.500 -0.029 0.000 2.096 74 R HA 0.001 4.336 4.340 -0.008 0.000 0.235 74 R C 2.383 178.657 176.300 -0.042 0.000 1.127 74 R CA 1.058 57.062 56.100 -0.160 0.000 0.968 74 R CB -0.330 29.694 30.300 -0.461 0.000 0.861 74 R HN 0.214 nan 8.270 nan 0.000 0.440 75 A N 0.584 123.371 122.820 -0.055 0.000 1.940 75 A HA -0.109 4.206 4.320 -0.008 0.000 0.219 75 A C 2.232 179.792 177.584 -0.039 0.000 1.176 75 A CA 1.772 53.777 52.037 -0.053 0.000 0.631 75 A CB -0.886 18.078 19.000 -0.060 0.000 0.814 75 A HN 0.471 nan 8.150 nan 0.000 0.446 76 G N -1.656 107.142 108.800 -0.003 0.000 2.744 76 G HA2 0.251 4.206 3.960 -0.008 0.000 0.211 76 G HA3 0.251 4.206 3.960 -0.008 0.000 0.211 76 G C 1.015 175.935 174.900 0.033 0.000 1.143 76 G CA 0.922 46.020 45.100 -0.002 0.000 0.788 76 G HN 0.845 nan 8.290 nan 0.000 0.534 77 A N -0.402 122.475 122.820 0.096 0.000 2.431 77 A HA 0.526 4.841 4.320 -0.008 0.000 0.239 77 A C 2.049 179.726 177.584 0.155 0.000 1.230 77 A CA 0.239 52.377 52.037 0.168 0.000 0.928 77 A CB 0.287 19.508 19.000 0.369 0.000 1.006 77 A HN 0.088 nan 8.150 nan 0.000 0.520 78 V N -0.056 119.904 119.914 0.077 0.000 2.252 78 V HA -0.355 3.759 4.120 -0.008 0.000 0.249 78 V C 2.240 178.448 176.094 0.190 0.000 1.056 78 V CA 2.594 64.956 62.300 0.102 0.000 1.022 78 V CB -1.215 30.625 31.823 0.029 0.000 0.641 78 V HN 0.763 nan 8.190 nan 0.000 0.445 79 H N -0.568 118.542 119.070 0.067 0.000 2.387 79 H HA -0.134 4.417 4.556 -0.008 0.000 0.299 79 H C 2.490 177.851 175.328 0.056 0.000 1.090 79 H CA 1.435 57.516 56.048 0.053 0.000 1.332 79 H CB -0.049 29.739 29.762 0.043 0.000 1.386 79 H HN 0.403 nan 8.280 nan 0.000 0.516 80 T N 0.877 115.545 114.554 0.191 0.000 2.746 80 T HA -0.115 4.230 4.350 -0.008 0.000 0.267 80 T C 2.131 176.891 174.700 0.100 0.000 1.039 80 T CA 1.046 63.218 62.100 0.120 0.000 1.142 80 T CB -0.148 68.775 68.868 0.092 0.000 0.866 80 T HN 0.249 nan 8.240 nan 0.000 0.444 81 I N 1.025 121.671 120.570 0.125 0.000 2.202 81 I HA -0.207 3.958 4.170 -0.008 0.000 0.242 81 I C 2.797 178.962 176.117 0.079 0.000 1.091 81 I CA 1.344 62.703 61.300 0.099 0.000 1.368 81 I CB -0.441 37.645 38.000 0.143 0.000 1.058 81 I HN 0.295 nan 8.210 nan 0.000 0.410 82 Q N 0.536 120.397 119.800 0.101 0.000 2.124 82 Q HA -0.152 4.183 4.340 -0.008 0.000 0.202 82 Q C 2.370 178.406 176.000 0.060 0.000 0.977 82 Q CA 1.627 57.476 55.803 0.077 0.000 0.850 82 Q CB -0.448 28.341 28.738 0.085 0.000 0.901 82 Q HN 0.651 nan 8.270 nan 0.000 0.429 83 G N 0.933 109.774 108.800 0.068 0.000 2.402 83 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.216 83 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.216 83 G C 1.413 176.370 174.900 0.095 0.000 1.162 83 G CA 0.395 45.534 45.100 0.064 0.000 0.777 83 G HN 0.159 nan 8.290 nan 0.000 0.539 84 L N 0.049 121.328 121.223 0.093 0.000 2.093 84 L HA -0.090 4.244 4.340 -0.008 0.000 0.208 84 L C 2.903 179.861 176.870 0.147 0.000 1.085 84 L CA 0.606 55.520 54.840 0.124 0.000 0.755 84 L CB -0.451 41.591 42.059 -0.028 0.000 0.904 84 L HN 0.238 nan 8.230 nan 0.000 0.435 85 C N 0.091 119.434 119.300 0.071 0.000 2.432 85 C HA -0.093 4.362 4.460 -0.008 0.000 0.280 85 C C 2.606 177.628 174.990 0.053 0.000 1.353 85 C CA 0.647 59.694 59.018 0.050 0.000 1.766 85 C CB -1.030 26.724 27.740 0.022 0.000 1.924 85 C HN 0.532 nan 8.230 nan 0.000 0.509 86 R N 0.414 120.946 120.500 0.054 0.000 2.334 86 R HA 0.192 4.527 4.340 -0.008 0.000 0.216 86 R C 1.601 177.911 176.300 0.018 0.000 0.905 86 R CA 1.040 57.156 56.100 0.027 0.000 1.064 86 R CB -0.287 30.022 30.300 0.015 0.000 1.046 86 R HN 0.426 nan 8.270 nan 0.000 0.508 87 G N -0.238 108.598 108.800 0.061 0.000 2.759 87 G HA2 0.136 4.091 3.960 -0.008 0.000 0.208 87 G HA3 0.136 4.091 3.960 -0.008 0.000 0.208 87 G C -0.433 174.348 174.900 -0.199 0.000 1.076 87 G CA -0.057 45.019 45.100 -0.040 0.000 0.789 87 G HN 0.108 nan 8.290 nan 0.000 0.546 88 Y N 0.337 120.615 120.300 -0.037 0.000 2.562 88 Y HA 0.399 4.944 4.550 -0.008 0.000 0.343 88 Y C 0.616 176.476 175.900 -0.067 0.000 1.025 88 Y CA -1.288 56.782 58.100 -0.050 0.000 1.082 88 Y CB 1.749 40.175 38.460 -0.057 0.000 1.264 88 Y HN -0.134 nan 8.280 nan 0.000 0.478 89 D N 0.409 120.849 120.400 0.067 0.000 2.149 89 D HA 0.003 4.638 4.640 -0.008 0.000 0.201 89 D C -0.265 175.988 176.300 -0.079 0.000 0.972 89 D CA 1.418 55.408 54.000 -0.016 0.000 0.835 89 D CB 0.368 41.146 40.800 -0.036 0.000 0.966 89 D HN 0.117 nan 8.370 nan 0.000 0.476 90 V N 0.788 120.636 119.914 -0.109 0.000 2.760 90 V HA 0.334 4.449 4.120 -0.008 0.000 0.309 90 V C -0.361 175.629 176.094 -0.174 0.000 1.077 90 V CA -0.850 61.300 62.300 -0.251 0.000 0.910 90 V CB 3.001 34.436 31.823 -0.646 0.000 1.008 90 V HN -0.293 nan 8.190 nan 0.000 0.424 91 V N 5.695 125.513 119.914 -0.161 0.000 2.444 91 V HA 0.550 4.665 4.120 -0.008 0.000 0.294 91 V C -0.411 175.600 176.094 -0.139 0.000 1.022 91 V CA -0.330 61.876 62.300 -0.157 0.000 0.850 91 V CB 1.722 33.472 31.823 -0.123 0.000 0.992 91 V HN 0.699 nan 8.190 nan 0.000 0.426 92 I N 5.909 126.404 120.570 -0.125 0.000 2.404 92 I HA 0.498 4.663 4.170 -0.008 0.000 0.293 92 I C -0.640 175.429 176.117 -0.081 0.000 0.992 92 I CA -0.501 60.755 61.300 -0.073 0.000 1.149 92 I CB 1.722 39.712 38.000 -0.015 0.000 1.315 92 I HN 0.333 nan 8.210 nan 0.000 0.446 93 L N 4.977 126.161 121.223 -0.065 0.000 2.322 93 L HA 0.414 4.749 4.340 -0.008 0.000 0.281 93 L C -0.396 176.493 176.870 0.032 0.000 1.014 93 L CA -0.661 54.161 54.840 -0.030 0.000 0.815 93 L CB 1.631 43.669 42.059 -0.035 0.000 1.247 93 L HN 0.513 nan 8.230 nan 0.000 0.421 94 D N 5.538 125.957 120.400 0.031 0.000 2.468 94 D HA 0.297 4.932 4.640 -0.008 0.000 0.218 94 D C -0.197 176.182 176.300 0.132 0.000 1.155 94 D CA -0.020 54.012 54.000 0.054 0.000 0.924 94 D CB 0.201 41.009 40.800 0.013 0.000 1.029 94 D HN 0.441 nan 8.370 nan 0.000 0.515 95 R N 1.058 121.666 120.500 0.180 0.000 0.930 95 R HA -0.210 4.125 4.340 -0.008 0.000 0.432 95 R C -1.550 174.995 176.300 0.408 0.000 1.364 95 R CA 0.011 56.261 56.100 0.252 0.000 1.105 95 R CB -0.908 29.506 30.300 0.191 0.000 3.282 95 R HN 0.541 nan 8.270 nan 0.000 0.518 96 Y N 0.518 120.911 120.300 0.154 0.000 3.133 96 Y HA 0.343 4.888 4.550 -0.008 0.000 0.279 96 Y C 1.076 176.990 175.900 0.024 0.000 1.930 96 Y CA -0.077 58.064 58.100 0.068 0.000 1.059 96 Y CB 0.193 38.723 38.460 0.117 0.000 1.966 96 Y HN 0.167 nan 8.280 nan 0.000 0.435 97 V N 1.416 121.045 119.914 -0.475 0.000 2.380 97 V HA -0.298 3.817 4.120 -0.008 0.000 0.251 97 V C 2.255 178.386 176.094 0.063 0.000 1.063 97 V CA 2.654 64.724 62.300 -0.383 0.000 1.055 97 V CB -1.664 29.677 31.823 -0.802 0.000 0.657 97 V HN 0.744 nan 8.190 nan 0.000 0.455 98 A N -0.569 122.449 122.820 0.330 0.000 2.024 98 A HA -0.212 4.103 4.320 -0.008 0.000 0.220 98 A C 2.473 180.150 177.584 0.155 0.000 1.164 98 A CA 2.059 54.298 52.037 0.338 0.000 0.643 98 A CB -0.617 18.805 19.000 0.704 0.000 0.806 98 A HN 0.509 nan 8.150 nan 0.000 0.451 99 S N 0.208 116.045 115.700 0.229 0.000 2.370 99 S HA -0.171 4.294 4.470 -0.008 0.000 0.226 99 S C 2.004 176.649 174.600 0.074 0.000 1.033 99 S CA 1.473 59.805 58.200 0.219 0.000 1.011 99 S CB -0.410 62.888 63.200 0.165 0.000 0.852 99 S HN 0.702 nan 8.310 nan 0.000 0.457 100 N N 1.433 120.131 118.700 -0.004 0.000 2.188 100 N HA 0.049 4.784 4.740 -0.008 0.000 0.184 100 N C 1.684 177.163 175.510 -0.052 0.000 1.018 100 N CA 1.259 54.311 53.050 0.003 0.000 0.858 100 N CB -0.487 38.019 38.487 0.032 0.000 0.989 100 N HN 0.373 nan 8.380 nan 0.000 0.426 101 A N 0.378 123.101 122.820 -0.162 0.000 1.873 101 A HA 0.071 4.386 4.320 -0.008 0.000 0.215 101 A C 2.311 179.665 177.584 -0.385 0.000 1.186 101 A CA 1.873 53.716 52.037 -0.324 0.000 0.616 101 A CB -1.006 17.523 19.000 -0.785 0.000 0.823 101 A HN 0.331 nan 8.150 nan 0.000 0.442 102 A N -1.267 121.264 122.820 -0.481 0.000 1.858 102 A HA -0.076 4.239 4.320 -0.008 0.000 0.216 102 A C 2.114 179.372 177.584 -0.544 0.000 1.190 102 A CA 1.618 53.249 52.037 -0.677 0.000 0.617 102 A CB -0.896 17.280 19.000 -1.375 0.000 0.827 102 A HN 0.564 nan 8.150 nan 0.000 0.443 103 Y N 0.704 120.765 120.300 -0.397 0.000 2.242 103 Y HA -0.137 4.407 4.550 -0.010 0.000 0.291 103 Y C 3.063 178.778 175.900 -0.309 0.000 1.137 103 Y CA 1.548 59.446 58.100 -0.336 0.000 1.181 103 Y CB -0.325 37.976 38.460 -0.265 0.000 0.989 103 Y HN 0.272 nan 8.280 nan 0.000 0.527 104 S N -0.209 115.425 115.700 -0.111 0.000 2.355 104 S HA -0.214 4.251 4.470 -0.008 0.000 0.222 104 S C 2.354 176.835 174.600 -0.197 0.000 1.031 104 S CA 1.012 59.109 58.200 -0.171 0.000 0.993 104 S CB -0.692 62.376 63.200 -0.219 0.000 0.859 104 S HN 0.514 nan 8.310 nan 0.000 0.453 105 A N 1.732 124.423 122.820 -0.214 0.000 1.877 105 A HA 0.074 4.389 4.320 -0.008 0.000 0.216 105 A C 2.375 179.840 177.584 -0.199 0.000 1.186 105 A CA 1.783 53.707 52.037 -0.189 0.000 0.620 105 A CB -1.175 17.692 19.000 -0.221 0.000 0.822 105 A HN 0.518 nan 8.150 nan 0.000 0.443 106 A N -0.306 122.348 122.820 -0.277 0.000 1.933 106 A HA -0.170 4.144 4.320 -0.008 0.000 0.218 106 A C 2.227 179.637 177.584 -0.290 0.000 1.175 106 A CA 1.515 53.361 52.037 -0.318 0.000 0.628 106 A CB -0.474 18.285 19.000 -0.401 0.000 0.814 106 A HN 0.552 nan 8.150 nan 0.000 0.444 107 R N -0.793 119.574 120.500 -0.222 0.000 2.152 107 R HA 0.021 4.356 4.340 -0.008 0.000 0.232 107 R C 1.298 177.605 176.300 0.012 0.000 1.117 107 R CA 1.165 57.185 56.100 -0.133 0.000 0.981 107 R CB -0.336 29.887 30.300 -0.128 0.000 0.870 107 R HN 0.494 nan 8.270 nan 0.000 0.451 108 L N -0.428 120.795 121.223 -0.001 0.000 2.592 108 L HA 0.106 4.441 4.340 -0.008 0.000 0.227 108 L C -0.061 176.914 176.870 0.175 0.000 1.127 108 L CA 0.018 54.909 54.840 0.085 0.000 0.884 108 L CB -0.204 41.875 42.059 0.033 0.000 1.065 108 L HN 0.340 nan 8.230 nan 0.000 0.457 109 H N -0.282 118.742 119.070 -0.076 0.000 2.839 109 H HA -0.153 4.401 4.556 -0.003 0.000 0.298 109 H C 0.112 175.402 175.328 -0.064 0.000 1.224 109 H CA 0.388 56.394 56.048 -0.070 0.000 1.144 109 H CB -1.280 28.451 29.762 -0.051 0.000 1.372 109 H HN 0.576 nan 8.280 nan 0.000 0.408 110 E N 0.734 120.930 120.200 -0.007 0.000 2.243 110 E HA 0.289 4.634 4.350 -0.008 0.000 0.260 110 E C 0.493 177.050 176.600 -0.073 0.000 0.985 110 E CA -0.819 55.567 56.400 -0.024 0.000 0.858 110 E CB 0.964 30.650 29.700 -0.022 0.000 1.210 110 E HN 0.397 nan 8.360 nan 0.000 0.411 111 N N -0.622 118.041 118.700 -0.063 0.000 2.604 111 N HA 0.314 5.049 4.740 -0.008 0.000 0.297 111 N C 0.267 175.714 175.510 -0.106 0.000 1.266 111 N CA -0.362 52.634 53.050 -0.089 0.000 0.961 111 N CB 0.246 38.696 38.487 -0.062 0.000 1.166 111 N HN 0.417 nan 8.380 nan 0.000 0.601 112 A N -1.116 121.626 122.820 -0.129 0.000 2.070 112 A HA 0.114 4.429 4.320 -0.008 0.000 0.220 112 A C 1.705 179.256 177.584 -0.056 0.000 1.159 112 A CA 1.548 53.489 52.037 -0.159 0.000 0.656 112 A CB -1.289 17.600 19.000 -0.185 0.000 0.800 112 A HN 0.823 nan 8.150 nan 0.000 0.453 113 A N -0.516 122.297 122.820 -0.012 0.000 2.337 113 A HA 0.512 4.827 4.320 -0.008 0.000 0.227 113 A C 1.238 178.852 177.584 0.049 0.000 1.259 113 A CA 0.529 52.591 52.037 0.042 0.000 0.870 113 A CB -0.729 18.292 19.000 0.035 0.000 0.927 113 A HN 0.605 nan 8.150 nan 0.000 0.497 114 G N -1.018 107.798 108.800 0.027 0.000 2.535 114 G HA2 0.350 4.305 3.960 -0.008 0.000 0.282 114 G HA3 0.350 4.305 3.960 -0.008 0.000 0.282 114 G C 0.773 175.723 174.900 0.083 0.000 1.350 114 G CA -0.442 44.682 45.100 0.040 0.000 1.039 114 G HN 0.072 nan 8.290 nan 0.000 0.509 115 K N -0.222 120.234 120.400 0.094 0.000 2.026 115 K HA -0.090 4.224 4.320 -0.008 0.000 0.208 115 K C 2.812 179.538 176.600 0.210 0.000 1.048 115 K CA 1.452 57.830 56.287 0.151 0.000 0.929 115 K CB -0.765 31.817 32.500 0.138 0.000 0.713 115 K HN 0.406 nan 8.250 nan 0.000 0.439 116 A N 1.514 124.412 122.820 0.131 0.000 1.877 116 A HA -0.093 4.222 4.320 -0.008 0.000 0.216 116 A C 2.438 180.108 177.584 0.143 0.000 1.186 116 A CA 2.145 54.219 52.037 0.061 0.000 0.620 116 A CB -0.648 18.273 19.000 -0.131 0.000 0.822 116 A HN 0.314 nan 8.150 nan 0.000 0.443 117 A N -0.213 122.653 122.820 0.077 0.000 1.933 117 A HA 0.162 4.476 4.320 -0.008 0.000 0.218 117 A C 2.477 180.285 177.584 0.374 0.000 1.175 117 A CA 2.071 54.163 52.037 0.092 0.000 0.628 117 A CB -0.942 18.000 19.000 -0.096 0.000 0.814 117 A HN 1.059 nan 8.150 nan 0.000 0.444 118 A N -1.722 121.294 122.820 0.328 0.000 1.930 118 A HA -0.126 4.189 4.320 -0.008 0.000 0.217 118 A C 1.968 179.747 177.584 0.325 0.000 1.175 118 A CA 1.430 53.663 52.037 0.328 0.000 0.627 118 A CB -0.821 18.324 19.000 0.242 0.000 0.815 118 A HN 0.854 nan 8.150 nan 0.000 0.443 119 W N 0.534 121.928 121.300 0.158 0.000 2.358 119 W HA -0.159 4.500 4.660 -0.002 0.000 0.303 119 W C 1.900 178.485 176.519 0.111 0.000 1.208 119 W CA 2.115 59.548 57.345 0.147 0.000 1.274 119 W CB -0.234 29.357 29.460 0.217 0.000 1.138 119 W HN 0.092 nan 8.180 nan 0.000 0.515 120 V N 0.904 121.034 119.914 0.360 0.000 2.343 120 V HA -0.358 3.757 4.120 -0.008 0.000 0.247 120 V C 2.339 178.431 176.094 -0.003 0.000 1.051 120 V CA 2.365 64.744 62.300 0.131 0.000 1.036 120 V CB -1.215 30.766 31.823 0.263 0.000 0.654 120 V HN 0.289 nan 8.190 nan 0.000 0.451 121 Q N 0.574 120.506 119.800 0.220 0.000 2.030 121 Q HA -0.213 4.122 4.340 -0.008 0.000 0.204 121 Q C 2.330 178.326 176.000 -0.007 0.000 0.986 121 Q CA 2.000 57.878 55.803 0.126 0.000 0.843 121 Q CB -0.294 28.546 28.738 0.170 0.000 0.904 121 Q HN 0.546 nan 8.270 nan 0.000 0.420 122 R N -0.418 120.051 120.500 -0.050 0.000 2.081 122 R HA -0.088 4.246 4.340 -0.008 0.000 0.235 122 R C 2.182 178.343 176.300 -0.232 0.000 1.131 122 R CA 1.394 57.425 56.100 -0.115 0.000 0.960 122 R CB -0.347 29.892 30.300 -0.103 0.000 0.856 122 R HN 0.338 nan 8.270 nan 0.000 0.436 123 I N 1.129 121.436 120.570 -0.439 0.000 2.235 123 I HA -0.154 4.011 4.170 -0.008 0.000 0.241 123 I C 2.182 178.078 176.117 -0.369 0.000 1.085 123 I CA 1.469 62.460 61.300 -0.515 0.000 1.378 123 I CB -1.006 36.408 38.000 -0.975 0.000 1.076 123 I HN 0.205 nan 8.210 nan 0.000 0.415 124 E N 0.181 120.132 120.200 -0.415 0.000 2.051 124 E HA -0.106 4.239 4.350 -0.008 0.000 0.189 124 E C 2.338 178.736 176.600 -0.336 0.000 0.979 124 E CA 1.077 57.215 56.400 -0.437 0.000 0.803 124 E CB -0.155 29.161 29.700 -0.640 0.000 0.761 124 E HN 0.397 nan 8.360 nan 0.000 0.451 125 F N 1.009 120.852 119.950 -0.178 0.000 2.179 125 F HA 0.006 4.528 4.527 -0.008 0.000 0.292 125 F C 2.569 178.295 175.800 -0.124 0.000 1.089 125 F CA 0.521 58.428 58.000 -0.156 0.000 1.295 125 F CB -0.068 38.816 39.000 -0.194 0.000 1.041 125 F HN 0.014 nan 8.300 nan 0.000 0.487 126 A N 0.242 123.101 122.820 0.065 0.000 1.843 126 A HA -0.091 4.224 4.320 -0.008 0.000 0.213 126 A C 2.116 179.683 177.584 -0.028 0.000 1.202 126 A CA 1.257 53.297 52.037 0.005 0.000 0.607 126 A CB -0.688 18.302 19.000 -0.016 0.000 0.847 126 A HN 0.250 nan 8.150 nan 0.000 0.445 127 R N -0.438 120.019 120.500 -0.071 0.000 2.057 127 R HA 0.077 4.412 4.340 -0.008 0.000 0.229 127 R C 1.756 178.015 176.300 -0.067 0.000 1.136 127 R CA 1.336 57.389 56.100 -0.077 0.000 0.952 127 R CB -0.311 29.918 30.300 -0.119 0.000 0.848 127 R HN 0.474 nan 8.270 nan 0.000 0.430 128 L N -0.385 120.783 121.223 -0.091 0.000 2.492 128 L HA 0.187 4.522 4.340 -0.008 0.000 0.223 128 L C 1.136 177.986 176.870 -0.033 0.000 1.132 128 L CA 0.580 55.375 54.840 -0.076 0.000 0.850 128 L CB 0.150 42.139 42.059 -0.118 0.000 0.966 128 L HN 0.656 nan 8.230 nan 0.000 0.454 129 G N 0.358 109.154 108.800 -0.006 0.000 2.160 129 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.251 129 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.251 129 G C 0.232 175.178 174.900 0.077 0.000 1.008 129 G CA -0.354 44.768 45.100 0.036 0.000 0.724 129 G HN 0.101 nan 8.290 nan 0.000 0.514 130 L N 1.664 122.937 121.223 0.083 0.000 2.455 130 L HA 0.259 4.594 4.340 -0.008 0.000 0.272 130 L C -1.044 176.001 176.870 0.293 0.000 1.174 130 L CA -0.920 54.013 54.840 0.156 0.000 0.869 130 L CB 0.089 42.155 42.059 0.012 0.000 1.130 130 L HN 0.108 nan 8.230 nan 0.000 0.474 131 P HA 0.094 nan 4.420 nan 0.000 0.271 131 P C -0.653 176.798 177.300 0.252 0.000 1.216 131 P CA -0.367 62.850 63.100 0.195 0.000 0.776 131 P CB 0.826 32.607 31.700 0.136 0.000 0.881 132 K N 4.030 124.406 120.400 -0.040 0.000 2.298 132 K HA 0.250 4.565 4.320 -0.008 0.000 0.280 132 K C -1.775 174.802 176.600 -0.040 0.000 1.032 132 K CA -1.537 54.603 56.287 -0.245 0.000 0.958 132 K CB 0.050 32.192 32.500 -0.596 0.000 0.978 132 K HN 0.445 nan 8.250 nan 0.000 0.472 133 P HA -0.007 nan 4.420 nan 0.000 0.271 133 P C -0.410 176.841 177.300 -0.080 0.000 1.218 133 P CA -0.101 63.008 63.100 0.014 0.000 0.780 133 P CB 0.816 32.560 31.700 0.073 0.000 0.901 134 D N 0.800 121.158 120.400 -0.070 0.000 2.149 134 D HA -0.060 4.575 4.640 -0.008 0.000 0.201 134 D C 0.022 176.138 176.300 -0.306 0.000 0.972 134 D CA 1.668 55.562 54.000 -0.176 0.000 0.835 134 D CB 0.147 40.902 40.800 -0.074 0.000 0.966 134 D HN 0.464 nan 8.370 nan 0.000 0.476 135 W N 0.329 121.578 121.300 -0.084 0.000 3.138 135 W HA 0.375 5.030 4.660 -0.009 0.000 0.331 135 W C -0.617 175.779 176.519 -0.205 0.000 1.166 135 W CA -0.726 56.556 57.345 -0.104 0.000 1.212 135 W CB 1.478 30.914 29.460 -0.039 0.000 1.399 135 W HN -0.412 nan 8.180 nan 0.000 0.514 136 Q N 1.967 121.712 119.800 -0.093 0.000 2.309 136 Q HA 0.521 4.856 4.340 -0.008 0.000 0.270 136 Q C -1.115 174.736 176.000 -0.249 0.000 1.023 136 Q CA -0.838 54.667 55.803 -0.498 0.000 0.758 136 Q CB 2.676 30.497 28.738 -1.527 0.000 1.247 136 Q HN 0.211 nan 8.270 nan 0.000 0.455 137 V N 3.759 123.628 119.914 -0.076 0.000 2.350 137 V HA 0.252 4.367 4.120 -0.008 0.000 0.276 137 V C -0.539 175.624 176.094 0.114 0.000 1.028 137 V CA -0.700 61.642 62.300 0.070 0.000 0.860 137 V CB 1.157 32.992 31.823 0.020 0.000 0.990 137 V HN 0.568 nan 8.190 nan 0.000 0.453 138 L N 6.851 128.236 121.223 0.271 0.000 2.260 138 L HA 0.493 4.828 4.340 -0.008 0.000 0.289 138 L C -0.422 176.480 176.870 0.054 0.000 1.057 138 L CA -0.222 54.733 54.840 0.193 0.000 0.811 138 L CB 1.101 43.328 42.059 0.281 0.000 1.184 138 L HN 0.610 nan 8.230 nan 0.000 0.429 139 L N 6.356 127.566 121.223 -0.020 0.000 2.328 139 L HA 0.565 4.900 4.340 -0.008 0.000 0.280 139 L C 0.184 177.032 176.870 -0.036 0.000 1.111 139 L CA -0.170 54.658 54.840 -0.019 0.000 0.909 139 L CB 0.018 42.066 42.059 -0.018 0.000 1.277 139 L HN 0.773 nan 8.230 nan 0.000 0.433 140 A N 4.847 127.656 122.820 -0.018 0.000 2.409 140 A HA 0.643 4.958 4.320 -0.008 0.000 0.267 140 A C -0.478 177.101 177.584 -0.009 0.000 1.127 140 A CA -0.235 51.791 52.037 -0.018 0.000 0.795 140 A CB 0.291 19.288 19.000 -0.006 0.000 1.061 140 A HN 0.529 nan 8.150 nan 0.000 0.502 141 V N 2.038 121.949 119.914 -0.006 0.000 3.049 141 V HA 0.436 4.551 4.120 -0.008 0.000 0.309 141 V C 0.409 176.505 176.094 0.004 0.000 1.148 141 V CA -0.404 61.897 62.300 0.001 0.000 0.990 141 V CB 2.314 34.141 31.823 0.007 0.000 1.039 141 V HN 1.142 nan 8.190 nan 0.000 0.430 142 S N 2.144 117.846 115.700 0.004 0.000 2.552 142 S HA 0.299 4.764 4.470 -0.008 0.000 0.289 142 S C 1.329 175.933 174.600 0.007 0.000 1.304 142 S CA 0.227 58.429 58.200 0.003 0.000 1.063 142 S CB 1.227 64.428 63.200 0.002 0.000 0.848 142 S HN 1.438 nan 8.310 nan 0.000 0.499 143 A N 2.954 125.776 122.820 0.003 0.000 1.940 143 A HA 0.010 4.324 4.320 -0.008 0.000 0.219 143 A C 2.406 179.997 177.584 0.011 0.000 1.176 143 A CA 1.993 54.033 52.037 0.006 0.000 0.631 143 A CB -1.879 17.118 19.000 -0.006 0.000 0.814 143 A HN 1.201 nan 8.150 nan 0.000 0.446 144 E N -0.839 119.366 120.200 0.008 0.000 2.051 144 E HA 0.047 4.392 4.350 -0.008 0.000 0.192 144 E C 2.363 178.971 176.600 0.014 0.000 0.991 144 E CA 2.271 58.677 56.400 0.010 0.000 0.799 144 E CB -1.578 28.126 29.700 0.006 0.000 0.748 144 E HN 1.272 nan 8.360 nan 0.000 0.449 145 L N 0.503 121.733 121.223 0.013 0.000 2.056 145 L HA 0.467 4.802 4.340 -0.008 0.000 0.207 145 L C 3.082 179.964 176.870 0.021 0.000 1.078 145 L CA 2.641 57.490 54.840 0.015 0.000 0.749 145 L CB -1.638 40.427 42.059 0.012 0.000 0.901 145 L HN 0.712 nan 8.230 nan 0.000 0.433 146 A N -0.035 122.801 122.820 0.026 0.000 1.902 146 A HA 0.075 4.390 4.320 -0.008 0.000 0.217 146 A C 2.762 180.372 177.584 0.043 0.000 1.181 146 A CA 1.855 53.914 52.037 0.038 0.000 0.623 146 A CB -1.401 17.627 19.000 0.046 0.000 0.818 146 A HN 0.923 nan 8.150 nan 0.000 0.443 147 G N -1.086 107.737 108.800 0.038 0.000 2.422 147 G HA2 -0.011 3.944 3.960 -0.008 0.000 0.218 147 G HA3 -0.011 3.944 3.960 -0.008 0.000 0.218 147 G C 1.474 176.394 174.900 0.034 0.000 1.146 147 G CA 1.740 46.864 45.100 0.040 0.000 0.769 147 G HN 0.714 nan 8.290 nan 0.000 0.547 148 E N 0.782 120.998 120.200 0.027 0.000 2.106 148 E HA -0.098 4.247 4.350 -0.008 0.000 0.192 148 E C 2.309 178.925 176.600 0.026 0.000 0.984 148 E CA 1.485 57.899 56.400 0.023 0.000 0.806 148 E CB -0.552 29.159 29.700 0.018 0.000 0.750 148 E HN 0.588 nan 8.360 nan 0.000 0.458 149 R N 0.594 121.111 120.500 0.029 0.000 2.075 149 R HA -0.133 4.202 4.340 -0.008 0.000 0.232 149 R C 2.764 179.085 176.300 0.036 0.000 1.126 149 R CA 2.035 58.153 56.100 0.030 0.000 0.963 149 R CB -0.283 30.037 30.300 0.032 0.000 0.858 149 R HN 0.524 nan 8.270 nan 0.000 0.435 150 S N 0.279 116.005 115.700 0.044 0.000 2.368 150 S HA -0.135 4.330 4.470 -0.008 0.000 0.225 150 S C 1.986 176.611 174.600 0.042 0.000 1.030 150 S CA 0.885 59.115 58.200 0.050 0.000 0.999 150 S CB -0.347 62.891 63.200 0.063 0.000 0.844 150 S HN 0.401 nan 8.310 nan 0.000 0.459 151 R N 1.133 121.655 120.500 0.036 0.000 2.075 151 R HA 0.042 4.377 4.340 -0.008 0.000 0.232 151 R C 2.786 179.102 176.300 0.026 0.000 1.126 151 R CA 1.166 57.284 56.100 0.030 0.000 0.963 151 R CB -1.035 29.281 30.300 0.026 0.000 0.858 151 R HN 0.589 nan 8.270 nan 0.000 0.435 152 G N 1.033 109.847 108.800 0.024 0.000 2.422 152 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.218 152 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.218 152 G C 1.468 176.380 174.900 0.020 0.000 1.146 152 G CA 0.692 45.803 45.100 0.020 0.000 0.769 152 G HN 0.247 nan 8.290 nan 0.000 0.547 153 R N 0.597 121.112 120.500 0.025 0.000 2.096 153 R HA 0.068 4.402 4.340 -0.008 0.000 0.235 153 R C 2.734 179.047 176.300 0.023 0.000 1.127 153 R CA 1.624 57.739 56.100 0.025 0.000 0.968 153 R CB -0.394 29.925 30.300 0.032 0.000 0.861 153 R HN 0.259 nan 8.270 nan 0.000 0.440 154 A N 0.123 122.959 122.820 0.027 0.000 1.968 154 A HA -0.099 4.216 4.320 -0.008 0.000 0.217 154 A C 1.938 179.533 177.584 0.018 0.000 1.169 154 A CA 0.895 52.948 52.037 0.026 0.000 0.638 154 A CB -0.236 18.785 19.000 0.033 0.000 0.812 154 A HN 0.340 nan 8.150 nan 0.000 0.446 155 Q N -0.212 119.598 119.800 0.017 0.000 2.123 155 Q HA -0.038 4.297 4.340 -0.008 0.000 0.199 155 Q C 1.765 177.770 176.000 0.009 0.000 0.966 155 Q CA 1.213 57.024 55.803 0.012 0.000 0.845 155 Q CB -0.193 28.552 28.738 0.012 0.000 0.907 155 Q HN 0.689 nan 8.270 nan 0.000 0.439 156 R N 0.091 120.596 120.500 0.009 0.000 2.334 156 R HA 0.092 4.427 4.340 -0.008 0.000 0.216 156 R C -0.137 176.165 176.300 0.004 0.000 0.905 156 R CA 0.073 56.177 56.100 0.006 0.000 1.064 156 R CB 0.656 30.960 30.300 0.007 0.000 1.046 156 R HN -0.023 nan 8.270 nan 0.000 0.508 157 D N 0.160 120.562 120.400 0.004 0.000 2.479 157 D HA 0.116 4.751 4.640 -0.008 0.000 0.246 157 D C -2.025 174.272 176.300 -0.005 0.000 1.336 157 D CA -2.008 51.991 54.000 -0.001 0.000 0.967 157 D CB 2.072 42.871 40.800 -0.001 0.000 1.275 157 D HN -0.170 nan 8.370 nan 0.000 0.577 158 P HA -0.005 nan 4.420 nan 0.000 0.225 158 P C 1.058 178.341 177.300 -0.028 0.000 1.148 158 P CA 0.479 63.570 63.100 -0.014 0.000 0.779 158 P CB 0.408 32.099 31.700 -0.015 0.000 0.780 159 G N -0.380 108.399 108.800 -0.035 0.000 3.042 159 G HA2 -0.010 3.945 3.960 -0.008 0.000 0.212 159 G HA3 -0.010 3.945 3.960 -0.008 0.000 0.212 159 G C 1.143 176.002 174.900 -0.068 0.000 1.166 159 G CA -0.202 44.862 45.100 -0.060 0.000 0.767 159 G HN 0.227 nan 8.290 nan 0.000 0.546 160 R N 0.470 120.951 120.500 -0.032 0.000 2.834 160 R HA 0.417 4.752 4.340 -0.008 0.000 0.362 160 R C 0.290 176.611 176.300 0.036 0.000 1.147 160 R CA -0.353 55.743 56.100 -0.008 0.000 1.125 160 R CB 1.016 31.318 30.300 0.003 0.000 1.361 160 R HN 0.196 nan 8.270 nan 0.000 0.598 161 A N 1.282 124.131 122.820 0.049 0.000 2.425 161 A HA 0.217 4.532 4.320 -0.008 0.000 0.242 161 A C 0.378 178.055 177.584 0.154 0.000 1.077 161 A CA -0.057 52.033 52.037 0.090 0.000 0.781 161 A CB 0.391 19.448 19.000 0.095 0.000 1.020 161 A HN 0.414 nan 8.150 nan 0.000 0.494 162 R N 0.296 120.850 120.500 0.089 0.000 2.641 162 R HA 0.270 4.605 4.340 -0.008 0.000 0.269 162 R C -0.387 175.881 176.300 -0.054 0.000 1.074 162 R CA 0.207 56.337 56.100 0.050 0.000 1.133 162 R CB 0.378 30.698 30.300 0.034 0.000 1.029 162 R HN 0.911 nan 8.270 nan 0.000 0.488 163 D N -0.247 120.048 120.400 -0.174 0.000 2.487 163 D HA 0.025 4.660 4.640 -0.008 0.000 0.262 163 D C 0.486 176.674 176.300 -0.188 0.000 1.130 163 D CA -0.738 52.984 54.000 -0.462 0.000 1.038 163 D CB 0.294 40.723 40.800 -0.618 0.000 1.142 163 D HN 0.341 nan 8.370 nan 0.000 0.575 164 N N -1.452 117.135 118.700 -0.188 0.000 2.094 164 N HA -0.252 4.483 4.740 -0.008 0.000 0.191 164 N C 1.336 176.954 175.510 0.180 0.000 1.023 164 N CA 1.527 54.573 53.050 -0.006 0.000 0.857 164 N CB -0.223 38.267 38.487 0.004 0.000 1.013 164 N HN 0.390 nan 8.380 nan 0.000 0.426 165 Y N 0.908 121.211 120.300 0.005 0.000 2.200 165 Y HA -0.020 4.523 4.550 -0.011 0.000 0.290 165 Y C 2.163 178.107 175.900 0.073 0.000 1.137 165 Y CA 0.874 59.013 58.100 0.066 0.000 1.163 165 Y CB -0.780 37.732 38.460 0.087 0.000 0.988 165 Y HN 0.284 nan 8.280 nan 0.000 0.518 166 E N -0.194 120.132 120.200 0.209 0.000 2.204 166 E HA -0.151 4.193 4.350 -0.008 0.000 0.194 166 E C 2.025 178.681 176.600 0.094 0.000 0.989 166 E CA 0.661 57.144 56.400 0.139 0.000 0.824 166 E CB -0.120 29.636 29.700 0.094 0.000 0.756 166 E HN 0.416 nan 8.360 nan 0.000 0.477 167 R N 0.648 121.194 120.500 0.077 0.000 2.275 167 R HA 0.002 4.337 4.340 -0.008 0.000 0.199 167 R C 0.413 176.747 176.300 0.057 0.000 0.989 167 R CA 0.296 56.428 56.100 0.054 0.000 1.016 167 R CB 0.198 30.520 30.300 0.036 0.000 0.918 167 R HN -0.027 nan 8.270 nan 0.000 0.473 168 D N 0.608 121.054 120.400 0.076 0.000 2.500 168 D HA 0.170 4.805 4.640 -0.008 0.000 0.219 168 D C 0.739 177.060 176.300 0.034 0.000 1.137 168 D CA -0.158 53.875 54.000 0.055 0.000 0.946 168 D CB 1.094 41.933 40.800 0.065 0.000 1.022 168 D HN 0.099 nan 8.370 nan 0.000 0.518 169 A N 3.946 126.781 122.820 0.024 0.000 1.908 169 A HA -0.211 4.104 4.320 -0.008 0.000 0.218 169 A C 1.895 179.471 177.584 -0.012 0.000 1.181 169 A CA 1.347 53.391 52.037 0.012 0.000 0.627 169 A CB -0.248 18.759 19.000 0.012 0.000 0.818 169 A HN 0.618 nan 8.150 nan 0.000 0.445 170 E N -0.876 119.313 120.200 -0.019 0.000 2.106 170 E HA -0.169 4.176 4.350 -0.008 0.000 0.192 170 E C 1.952 178.492 176.600 -0.101 0.000 0.984 170 E CA 1.120 57.491 56.400 -0.049 0.000 0.806 170 E CB -0.258 29.424 29.700 -0.030 0.000 0.750 170 E HN 0.540 nan 8.360 nan 0.000 0.458 171 L N 1.305 122.470 121.223 -0.096 0.000 2.046 171 L HA -0.217 4.118 4.340 -0.008 0.000 0.208 171 L C 2.125 178.892 176.870 -0.173 0.000 1.077 171 L CA 1.757 56.501 54.840 -0.159 0.000 0.747 171 L CB -0.308 41.676 42.059 -0.124 0.000 0.896 171 L HN 0.006 nan 8.230 nan 0.000 0.432 172 Q N -0.262 119.487 119.800 -0.086 0.000 2.124 172 Q HA -0.280 4.055 4.340 -0.008 0.000 0.202 172 Q C 2.148 178.089 176.000 -0.099 0.000 0.977 172 Q CA 2.051 57.813 55.803 -0.069 0.000 0.850 172 Q CB -0.454 28.294 28.738 0.017 0.000 0.901 172 Q HN 0.772 nan 8.270 nan 0.000 0.429 173 Q N 0.824 120.572 119.800 -0.086 0.000 2.020 173 Q HA -0.160 4.175 4.340 -0.008 0.000 0.202 173 Q C 2.024 177.950 176.000 -0.123 0.000 0.982 173 Q CA 1.206 56.960 55.803 -0.082 0.000 0.838 173 Q CB 0.021 28.719 28.738 -0.066 0.000 0.899 173 Q HN 0.275 nan 8.270 nan 0.000 0.423 174 R N -0.387 120.009 120.500 -0.174 0.000 2.120 174 R HA -0.072 4.262 4.340 -0.008 0.000 0.234 174 R C 2.327 178.470 176.300 -0.262 0.000 1.123 174 R CA 1.683 57.652 56.100 -0.219 0.000 0.975 174 R CB -0.280 29.844 30.300 -0.294 0.000 0.866 174 R HN 0.338 nan 8.270 nan 0.000 0.446 175 T N -0.067 114.291 114.554 -0.327 0.000 2.777 175 T HA -0.090 4.255 4.350 -0.008 0.000 0.266 175 T C 1.907 176.452 174.700 -0.258 0.000 1.040 175 T CA 1.438 63.254 62.100 -0.473 0.000 1.141 175 T CB -0.392 67.998 68.868 -0.797 0.000 0.868 175 T HN 0.514 nan 8.240 nan 0.000 0.444 176 G N 1.078 109.817 108.800 -0.103 0.000 2.422 176 G HA2 -0.049 3.906 3.960 -0.008 0.000 0.218 176 G HA3 -0.049 3.906 3.960 -0.008 0.000 0.218 176 G C 1.802 176.698 174.900 -0.006 0.000 1.146 176 G CA 0.887 46.007 45.100 0.033 0.000 0.769 176 G HN 0.576 nan 8.290 nan 0.000 0.547 177 A N 0.123 122.895 122.820 -0.080 0.000 1.898 177 A HA 0.115 4.430 4.320 -0.008 0.000 0.216 177 A C 2.587 180.099 177.584 -0.120 0.000 1.181 177 A CA 1.727 53.710 52.037 -0.090 0.000 0.620 177 A CB -0.562 18.378 19.000 -0.101 0.000 0.819 177 A HN 0.247 nan 8.150 nan 0.000 0.442 178 V N -1.494 118.309 119.914 -0.186 0.000 2.407 178 V HA -0.289 3.826 4.120 -0.008 0.000 0.248 178 V C 2.291 178.245 176.094 -0.234 0.000 1.055 178 V CA 1.828 63.981 62.300 -0.245 0.000 1.049 178 V CB -1.098 30.517 31.823 -0.347 0.000 0.662 178 V HN 0.679 nan 8.190 nan 0.000 0.455 179 Y N 0.446 120.599 120.300 -0.245 0.000 2.165 179 Y HA -0.290 4.256 4.550 -0.007 0.000 0.286 179 Y C 2.579 178.277 175.900 -0.335 0.000 1.155 179 Y CA 1.237 59.183 58.100 -0.256 0.000 1.164 179 Y CB -0.321 38.063 38.460 -0.126 0.000 0.978 179 Y HN 0.245 nan 8.280 nan 0.000 0.513 180 A N 0.137 122.922 122.820 -0.058 0.000 1.933 180 A HA -0.230 4.085 4.320 -0.008 0.000 0.218 180 A C 1.957 179.432 177.584 -0.182 0.000 1.175 180 A CA 1.952 53.919 52.037 -0.117 0.000 0.628 180 A CB -0.569 18.390 19.000 -0.068 0.000 0.814 180 A HN 0.535 nan 8.150 nan 0.000 0.444 181 E N -0.214 119.880 120.200 -0.177 0.000 2.072 181 E HA -0.116 4.229 4.350 -0.008 0.000 0.191 181 E C 1.968 178.426 176.600 -0.238 0.000 0.985 181 E CA 1.031 57.328 56.400 -0.171 0.000 0.801 181 E CB -0.293 29.319 29.700 -0.146 0.000 0.750 181 E HN 0.626 nan 8.360 nan 0.000 0.452 182 L N 0.735 121.750 121.223 -0.347 0.000 2.042 182 L HA -0.218 4.117 4.340 -0.008 0.000 0.210 182 L C 2.615 179.032 176.870 -0.755 0.000 1.076 182 L CA 1.106 55.689 54.840 -0.429 0.000 0.749 182 L CB -0.518 41.250 42.059 -0.486 0.000 0.893 182 L HN 0.151 nan 8.230 nan 0.000 0.432 183 A N 0.007 122.174 122.820 -1.088 0.000 1.877 183 A HA -0.161 4.154 4.320 -0.008 0.000 0.216 183 A C 2.534 179.890 177.584 -0.379 0.000 1.186 183 A CA 1.698 53.069 52.037 -1.110 0.000 0.620 183 A CB -0.754 17.905 19.000 -0.568 0.000 0.822 183 A HN 0.396 nan 8.150 nan 0.000 0.443 184 A N 0.167 122.848 122.820 -0.232 0.000 1.972 184 A HA -0.192 4.123 4.320 -0.008 0.000 0.219 184 A C 2.099 179.659 177.584 -0.040 0.000 1.169 184 A CA 1.790 53.775 52.037 -0.088 0.000 0.635 184 A CB -0.578 18.378 19.000 -0.072 0.000 0.810 184 A HN 0.809 nan 8.150 nan 0.000 0.446 185 Q N -2.120 117.653 119.800 -0.046 0.000 2.392 185 Q HA 0.394 4.729 4.340 -0.008 0.000 0.203 185 Q C 0.927 176.987 176.000 0.100 0.000 0.917 185 Q CA 0.636 56.462 55.803 0.038 0.000 0.939 185 Q CB -0.246 28.535 28.738 0.073 0.000 1.063 185 Q HN 0.913 nan 8.270 nan 0.000 0.516 186 G N 1.183 110.050 108.800 0.111 0.000 2.225 186 G HA2 -0.292 3.662 3.960 -0.008 0.000 0.264 186 G HA3 -0.292 3.662 3.960 -0.008 0.000 0.264 186 G C -0.626 174.515 174.900 0.402 0.000 1.060 186 G CA -0.027 45.250 45.100 0.296 0.000 0.833 186 G HN 0.546 nan 8.290 nan 0.000 0.498 187 W N 0.254 121.706 121.300 0.253 0.000 2.397 187 W HA 0.404 5.060 4.660 -0.007 0.000 0.327 187 W C 1.341 178.131 176.519 0.452 0.000 1.421 187 W CA 1.386 58.913 57.345 0.304 0.000 1.288 187 W CB 0.269 29.875 29.460 0.244 0.000 1.312 187 W HN 1.413 nan 8.180 nan 0.000 0.559 188 G N 3.218 111.889 108.800 -0.215 0.000 2.184 188 G HA2 0.056 4.011 3.960 -0.008 0.000 0.264 188 G HA3 0.056 4.011 3.960 -0.008 0.000 0.264 188 G C 0.429 175.199 174.900 -0.215 0.000 0.975 188 G CA 0.131 44.998 45.100 -0.389 0.000 0.642 188 G HN 1.840 nan 8.290 nan 0.000 0.536 189 G N -1.585 107.211 108.800 -0.006 0.000 2.369 189 G HA2 0.476 4.431 3.960 -0.008 0.000 0.295 189 G HA3 0.476 4.431 3.960 -0.008 0.000 0.295 189 G C -0.532 174.415 174.900 0.079 0.000 1.298 189 G CA 0.213 45.277 45.100 -0.061 0.000 0.940 189 G HN 0.872 nan 8.290 nan 0.000 0.536 190 R N -0.790 119.663 120.500 -0.079 0.000 2.543 190 R HA 0.465 4.800 4.340 -0.008 0.000 0.277 190 R C -0.804 175.596 176.300 0.166 0.000 1.074 190 R CA -0.092 56.002 56.100 -0.011 0.000 1.076 190 R CB 0.383 30.449 30.300 -0.390 0.000 0.993 190 R HN 0.475 nan 8.270 nan 0.000 0.459 191 W N 4.046 125.452 121.300 0.177 0.000 2.736 191 W HA 0.542 5.197 4.660 -0.009 0.000 0.355 191 W C -0.831 175.884 176.519 0.327 0.000 1.102 191 W CA -0.553 56.957 57.345 0.274 0.000 1.164 191 W CB 1.234 30.816 29.460 0.204 0.000 1.422 191 W HN 0.303 nan 8.180 nan 0.000 0.572 192 L N 2.182 123.733 121.223 0.547 0.000 2.438 192 L HA 0.622 4.957 4.340 -0.008 0.000 0.270 192 L C -1.460 175.569 176.870 0.266 0.000 0.972 192 L CA -0.941 54.100 54.840 0.335 0.000 0.831 192 L CB 1.539 43.700 42.059 0.170 0.000 1.273 192 L HN 0.130 nan 8.230 nan 0.000 0.405 193 V N 5.488 125.517 119.914 0.191 0.000 2.370 193 V HA 0.499 4.614 4.120 -0.008 0.000 0.279 193 V C 0.040 176.177 176.094 0.072 0.000 1.029 193 V CA -0.453 61.928 62.300 0.134 0.000 0.870 193 V CB 1.547 33.428 31.823 0.097 0.000 0.984 193 V HN 0.546 nan 8.190 nan 0.000 0.451 194 V N 2.481 122.424 119.914 0.049 0.000 3.126 194 V HA 1.080 5.195 4.120 -0.008 0.000 0.314 194 V C 0.272 176.371 176.094 0.007 0.000 1.138 194 V CA -0.319 61.990 62.300 0.016 0.000 1.034 194 V CB 1.805 33.626 31.823 -0.004 0.000 1.075 194 V HN 0.835 nan 8.190 nan 0.000 0.442 195 G N -0.557 108.242 108.800 -0.002 0.000 2.601 195 G HA2 0.622 4.576 3.960 -0.008 0.000 0.317 195 G HA3 0.622 4.576 3.960 -0.008 0.000 0.317 195 G C 0.774 175.668 174.900 -0.008 0.000 1.246 195 G CA -0.370 44.728 45.100 -0.004 0.000 1.012 195 G HN 1.520 nan 8.290 nan 0.000 0.494 196 A N -0.455 122.361 122.820 -0.007 0.000 2.070 196 A HA 0.013 4.328 4.320 -0.008 0.000 0.220 196 A C 1.572 179.149 177.584 -0.012 0.000 1.159 196 A CA 2.059 54.092 52.037 -0.008 0.000 0.656 196 A CB -0.265 18.733 19.000 -0.004 0.000 0.800 196 A HN 0.585 nan 8.150 nan 0.000 0.453 197 D N -0.722 119.670 120.400 -0.013 0.000 2.358 197 D HA 0.152 4.787 4.640 -0.008 0.000 0.224 197 D C 0.293 176.579 176.300 -0.023 0.000 1.123 197 D CA -0.307 53.683 54.000 -0.016 0.000 0.833 197 D CB -0.813 39.979 40.800 -0.013 0.000 0.946 197 D HN 0.097 nan 8.370 nan 0.000 0.505 198 V N 0.804 120.701 119.914 -0.027 0.000 2.740 198 V HA 0.050 4.165 4.120 -0.008 0.000 0.303 198 V C -0.276 175.788 176.094 -0.050 0.000 1.054 198 V CA -0.255 62.022 62.300 -0.038 0.000 1.106 198 V CB 0.884 32.681 31.823 -0.042 0.000 0.957 198 V HN 0.119 nan 8.190 nan 0.000 0.486 199 D N 6.984 127.349 120.400 -0.058 0.000 2.336 199 D HA 0.357 4.992 4.640 -0.008 0.000 0.249 199 D C -1.624 174.618 176.300 -0.097 0.000 1.213 199 D CA -1.516 52.444 54.000 -0.067 0.000 0.870 199 D CB 1.755 42.519 40.800 -0.061 0.000 1.076 199 D HN 0.373 nan 8.370 nan 0.000 0.483 200 P HA -0.100 nan 4.420 nan 0.000 0.216 200 P C 1.319 178.501 177.300 -0.197 0.000 1.150 200 P CA 1.103 64.114 63.100 -0.148 0.000 0.843 200 P CB 0.191 31.820 31.700 -0.119 0.000 0.787 201 G N -0.266 108.443 108.800 -0.152 0.000 2.421 201 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.216 201 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.216 201 G C 1.637 176.439 174.900 -0.163 0.000 1.171 201 G CA 0.503 45.510 45.100 -0.155 0.000 0.775 201 G HN 0.230 nan 8.290 nan 0.000 0.543 202 R N -0.694 119.728 120.500 -0.131 0.000 2.115 202 R HA 0.111 4.446 4.340 -0.008 0.000 0.226 202 R C 2.424 178.629 176.300 -0.158 0.000 1.100 202 R CA 0.639 56.669 56.100 -0.118 0.000 0.980 202 R CB -0.415 29.835 30.300 -0.083 0.000 0.875 202 R HN 0.345 nan 8.270 nan 0.000 0.445 203 L N 0.957 122.068 121.223 -0.186 0.000 2.046 203 L HA -0.092 4.243 4.340 -0.008 0.000 0.208 203 L C 2.202 178.883 176.870 -0.315 0.000 1.077 203 L CA 1.943 56.648 54.840 -0.226 0.000 0.747 203 L CB -0.656 41.282 42.059 -0.202 0.000 0.896 203 L HN 0.109 nan 8.230 nan 0.000 0.432 204 A N -0.567 121.993 122.820 -0.433 0.000 1.933 204 A HA -0.079 4.236 4.320 -0.008 0.000 0.218 204 A C 2.443 179.840 177.584 -0.312 0.000 1.175 204 A CA 1.717 53.313 52.037 -0.735 0.000 0.628 204 A CB -1.097 17.268 19.000 -1.057 0.000 0.814 204 A HN 0.584 nan 8.150 nan 0.000 0.444 205 A N -1.020 121.678 122.820 -0.204 0.000 1.930 205 A HA -0.063 4.252 4.320 -0.008 0.000 0.217 205 A C 2.291 179.837 177.584 -0.065 0.000 1.175 205 A CA 2.213 54.200 52.037 -0.084 0.000 0.627 205 A CB -1.157 17.799 19.000 -0.073 0.000 0.815 205 A HN 0.421 nan 8.150 nan 0.000 0.443 206 T N 0.466 114.936 114.554 -0.140 0.000 2.777 206 T HA -0.050 4.295 4.350 -0.008 0.000 0.266 206 T C 1.809 176.337 174.700 -0.287 0.000 1.040 206 T CA 1.490 63.483 62.100 -0.178 0.000 1.141 206 T CB -0.331 68.380 68.868 -0.261 0.000 0.868 206 T HN 0.376 nan 8.240 nan 0.000 0.444 207 L N 0.557 121.551 121.223 -0.382 0.000 2.023 207 L HA 0.184 4.519 4.340 -0.008 0.000 0.205 207 L C 1.979 178.890 176.870 0.068 0.000 1.073 207 L CA 0.315 54.870 54.840 -0.474 0.000 0.745 207 L CB -0.846 41.043 42.059 -0.284 0.000 0.900 207 L HN 0.189 nan 8.230 nan 0.000 0.435 208 A N 0.000 122.974 122.820 0.257 0.000 2.254 208 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 208 A CA 0.000 52.197 52.037 0.267 0.000 0.836 208 A CB 0.000 19.231 19.000 0.385 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486