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 2b35_1_C DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.718 174.700 0.030 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.892 68.868 0.040 0.000 0.612 3 G N 0.368 109.189 108.800 0.036 0.000 2.454 3 G HA2 0.600 4.560 3.960 -0.000 0.000 0.329 3 G HA3 0.600 4.560 3.960 -0.000 0.000 0.329 3 G C 0.724 175.659 174.900 0.059 0.000 1.177 3 G CA -1.122 43.999 45.100 0.035 0.000 0.951 3 G HN 0.910 nan 8.290 nan 0.000 0.485 4 L N -0.133 121.123 121.223 0.055 0.000 2.081 4 L HA -0.029 4.310 4.340 -0.000 0.000 0.212 4 L C 0.917 177.859 176.870 0.120 0.000 1.080 4 L CA 1.311 56.206 54.840 0.093 0.000 0.754 4 L CB 0.031 42.127 42.059 0.062 0.000 0.893 4 L HN 0.272 nan 8.230 nan 0.000 0.433 5 L N 0.032 121.301 121.223 0.077 0.000 3.096 5 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 5 L C -0.391 176.507 176.870 0.047 0.000 1.311 5 L CA -0.269 54.611 54.840 0.066 0.000 0.943 5 L CB 0.115 42.205 42.059 0.051 0.000 1.348 5 L HN -0.069 nan 8.230 nan 0.000 0.562 6 D N 0.702 121.133 120.400 0.052 0.000 2.348 6 D HA 0.415 5.055 4.640 -0.000 0.000 0.253 6 D C 1.282 177.599 176.300 0.028 0.000 1.161 6 D CA 1.126 55.148 54.000 0.037 0.000 0.876 6 D CB 1.346 42.170 40.800 0.040 0.000 1.160 6 D HN 0.489 nan 8.370 nan 0.000 0.459 7 G N 3.030 111.842 108.800 0.020 0.000 2.143 7 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 7 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 7 G C 0.201 175.109 174.900 0.013 0.000 0.991 7 G CA 0.166 45.275 45.100 0.015 0.000 0.689 7 G HN 0.500 nan 8.290 nan 0.000 0.522 8 K N 0.178 120.588 120.400 0.016 0.000 2.206 8 K HA 0.499 4.819 4.320 -0.000 0.000 0.264 8 K C 0.296 176.903 176.600 0.011 0.000 0.967 8 K CA -0.802 55.493 56.287 0.014 0.000 0.844 8 K CB 1.348 33.860 32.500 0.020 0.000 1.099 8 K HN 0.201 nan 8.250 nan 0.000 0.441 9 R N 3.185 123.691 120.500 0.009 0.000 2.198 9 R HA 0.355 4.695 4.340 -0.000 0.000 0.339 9 R C -0.395 175.909 176.300 0.007 0.000 1.020 9 R CA -0.329 55.775 56.100 0.006 0.000 0.864 9 R CB 0.232 30.534 30.300 0.004 0.000 1.105 9 R HN 0.428 nan 8.270 nan 0.000 0.463 10 I N 3.884 124.459 120.570 0.008 0.000 2.406 10 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 10 I C -0.307 175.815 176.117 0.009 0.000 0.999 10 I CA -0.821 60.485 61.300 0.011 0.000 1.124 10 I CB 1.885 39.895 38.000 0.016 0.000 1.289 10 I HN 0.394 nan 8.210 nan 0.000 0.441 11 L N 7.809 129.037 121.223 0.009 0.000 2.305 11 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 11 L C -0.944 175.937 176.870 0.019 0.000 1.085 11 L CA -0.276 54.570 54.840 0.009 0.000 0.813 11 L CB 0.887 42.948 42.059 0.003 0.000 1.157 11 L HN 0.368 nan 8.230 nan 0.000 0.436 12 V N 4.274 124.198 119.914 0.018 0.000 2.447 12 V HA 0.399 4.519 4.120 -0.000 0.000 0.292 12 V C -0.079 176.028 176.094 0.022 0.000 1.021 12 V CA -0.526 61.789 62.300 0.026 0.000 0.850 12 V CB 1.476 33.314 31.823 0.025 0.000 1.005 12 V HN 0.895 nan 8.190 nan 0.000 0.426 13 S N 2.486 118.195 115.700 0.016 0.000 2.672 13 S HA 0.827 5.297 4.470 -0.000 0.000 0.276 13 S C 1.000 175.603 174.600 0.004 0.000 1.207 13 S CA 0.178 58.375 58.200 -0.006 0.000 1.002 13 S CB 1.651 64.814 63.200 -0.062 0.000 0.998 13 S HN 2.163 nan 8.310 nan 0.000 0.542 14 G N 0.001 108.804 108.800 0.005 0.000 2.179 14 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.220 14 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.220 14 G C -0.092 174.849 174.900 0.068 0.000 0.990 14 G CA -0.258 44.857 45.100 0.025 0.000 0.646 14 G HN 0.756 nan 8.290 nan 0.000 0.517 15 I N 0.749 121.365 120.570 0.078 0.000 2.517 15 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 15 I C 1.334 177.493 176.117 0.071 0.000 1.106 15 I CA 0.158 61.518 61.300 0.101 0.000 1.402 15 I CB 0.977 39.051 38.000 0.123 0.000 1.399 15 I HN 0.214 nan 8.210 nan 0.000 0.535 16 I N 4.440 125.043 120.570 0.055 0.000 4.317 16 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 16 I C 0.642 176.745 176.117 -0.023 0.000 1.164 16 I CA 0.641 61.958 61.300 0.028 0.000 1.312 16 I CB 0.819 38.851 38.000 0.052 0.000 1.569 16 I HN 0.614 nan 8.210 nan 0.000 0.450 17 T N -1.973 112.556 114.554 -0.042 0.000 2.907 17 T HA 0.299 4.649 4.350 -0.000 0.000 0.290 17 T C 0.351 174.899 174.700 -0.253 0.000 1.066 17 T CA 0.043 62.072 62.100 -0.118 0.000 1.012 17 T CB 1.246 70.077 68.868 -0.061 0.000 1.184 17 T HN 0.258 nan 8.240 nan 0.000 0.522 18 D N -0.179 119.964 120.400 -0.428 0.000 2.363 18 D HA -0.001 4.639 4.640 -0.000 0.000 0.226 18 D C 1.343 177.495 176.300 -0.245 0.000 1.020 18 D CA 0.178 53.665 54.000 -0.856 0.000 0.892 18 D CB -0.162 40.164 40.800 -0.790 0.000 0.900 18 D HN 0.347 nan 8.370 nan 0.000 0.531 19 S N -0.392 115.291 115.700 -0.028 0.000 2.524 19 S HA 0.058 4.528 4.470 -0.000 0.000 0.216 19 S C 0.581 175.311 174.600 0.216 0.000 0.987 19 S CA -0.369 57.921 58.200 0.151 0.000 0.909 19 S CB 0.070 63.308 63.200 0.064 0.000 0.781 19 S HN 0.203 nan 8.310 nan 0.000 0.521 20 S N 1.617 117.426 115.700 0.182 0.000 2.558 20 S HA 0.131 4.601 4.470 -0.000 0.000 0.288 20 S C 1.350 176.147 174.600 0.329 0.000 1.318 20 S CA -0.110 58.215 58.200 0.208 0.000 1.056 20 S CB 0.329 63.635 63.200 0.178 0.000 0.853 20 S HN 0.305 nan 8.310 nan 0.000 0.505 21 I N 2.100 122.804 120.570 0.223 0.000 2.226 21 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 21 I C 2.514 178.759 176.117 0.215 0.000 1.100 21 I CA 1.346 62.770 61.300 0.208 0.000 1.374 21 I CB -0.516 37.563 38.000 0.132 0.000 1.057 21 I HN 0.799 nan 8.210 nan 0.000 0.413 22 A N 0.462 123.388 122.820 0.177 0.000 2.024 22 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 22 A C 2.193 179.866 177.584 0.149 0.000 1.164 22 A CA 1.436 53.556 52.037 0.139 0.000 0.643 22 A CB -0.892 18.175 19.000 0.111 0.000 0.806 22 A HN 0.499 nan 8.150 nan 0.000 0.451 23 F N 0.209 120.193 119.950 0.056 0.000 2.163 23 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 23 F C 2.146 177.907 175.800 -0.066 0.000 1.094 23 F CA 2.138 60.123 58.000 -0.025 0.000 1.290 23 F CB -0.384 38.570 39.000 -0.077 0.000 1.017 23 F HN 0.375 nan 8.300 nan 0.000 0.483 24 H N -0.256 118.798 119.070 -0.027 0.000 2.462 24 H HA 0.024 4.580 4.556 -0.000 0.000 0.292 24 H C 2.272 177.539 175.328 -0.101 0.000 1.049 24 H CA 1.746 57.725 56.048 -0.115 0.000 1.334 24 H CB -0.241 29.534 29.762 0.022 0.000 1.404 24 H HN 0.290 nan 8.280 nan 0.000 0.544 25 I N 0.219 120.832 120.570 0.072 0.000 2.179 25 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 25 I C 2.559 178.661 176.117 -0.026 0.000 1.088 25 I CA 1.038 62.360 61.300 0.038 0.000 1.357 25 I CB -0.247 37.791 38.000 0.063 0.000 1.051 25 I HN 0.336 nan 8.210 nan 0.000 0.409 26 A N 0.643 123.418 122.820 -0.075 0.000 1.877 26 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 26 A C 2.430 179.909 177.584 -0.174 0.000 1.186 26 A CA 1.772 53.743 52.037 -0.110 0.000 0.620 26 A CB -0.679 18.253 19.000 -0.115 0.000 0.822 26 A HN 0.343 nan 8.150 nan 0.000 0.443 27 R N -0.337 119.970 120.500 -0.322 0.000 2.096 27 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 27 R C 1.919 178.122 176.300 -0.161 0.000 1.139 27 R CA 2.107 58.006 56.100 -0.335 0.000 0.952 27 R CB -0.465 29.517 30.300 -0.529 0.000 0.854 27 R HN 0.305 nan 8.270 nan 0.000 0.436 28 V N 1.031 120.883 119.914 -0.102 0.000 2.358 28 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 28 V C 2.541 178.618 176.094 -0.029 0.000 1.047 28 V CA 1.713 63.988 62.300 -0.042 0.000 1.035 28 V CB -0.757 31.063 31.823 -0.005 0.000 0.658 28 V HN 0.563 nan 8.190 nan 0.000 0.452 29 A N -0.573 122.230 122.820 -0.028 0.000 1.873 29 A HA -0.349 3.971 4.320 -0.000 0.000 0.218 29 A C 2.196 179.769 177.584 -0.019 0.000 1.193 29 A CA 2.388 54.417 52.037 -0.013 0.000 0.629 29 A CB -0.599 18.395 19.000 -0.010 0.000 0.826 29 A HN 0.613 nan 8.150 nan 0.000 0.447 30 Q N -1.051 118.724 119.800 -0.041 0.000 2.079 30 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 30 Q C 2.037 178.018 176.000 -0.030 0.000 0.974 30 Q CA 1.476 57.257 55.803 -0.038 0.000 0.840 30 Q CB -0.185 28.519 28.738 -0.057 0.000 0.898 30 Q HN 0.777 nan 8.270 nan 0.000 0.430 31 E N 0.176 120.353 120.200 -0.038 0.000 2.219 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 31 E C 1.299 177.893 176.600 -0.011 0.000 0.998 31 E CA 0.772 57.157 56.400 -0.025 0.000 0.818 31 E CB 0.199 29.882 29.700 -0.028 0.000 0.741 31 E HN 0.215 nan 8.360 nan 0.000 0.477 32 Q N -0.996 118.801 119.800 -0.005 0.000 2.222 32 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 32 Q C 0.780 176.789 176.000 0.015 0.000 0.877 32 Q CA 0.569 56.377 55.803 0.008 0.000 0.958 32 Q CB 1.314 30.062 28.738 0.017 0.000 1.075 32 Q HN 0.393 nan 8.270 nan 0.000 0.483 33 G N 0.178 108.982 108.800 0.007 0.000 2.157 33 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.239 33 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.239 33 G C 0.338 175.244 174.900 0.011 0.000 0.982 33 G CA 0.087 45.193 45.100 0.010 0.000 0.650 33 G HN 0.564 nan 8.290 nan 0.000 0.527 34 A N -0.388 122.437 122.820 0.008 0.000 2.322 34 A HA 0.737 5.057 4.320 -0.000 0.000 0.269 34 A C 0.408 177.992 177.584 0.001 0.000 1.094 34 A CA 0.416 52.457 52.037 0.008 0.000 0.807 34 A CB 0.736 19.741 19.000 0.010 0.000 1.047 34 A HN 0.642 nan 8.150 nan 0.000 0.487 35 Q N 1.128 120.930 119.800 0.003 0.000 2.316 35 Q HA 0.620 4.960 4.340 -0.000 0.000 0.264 35 Q C -1.680 174.320 176.000 -0.000 0.000 0.987 35 Q CA -0.401 55.401 55.803 -0.000 0.000 0.852 35 Q CB 0.989 29.728 28.738 0.002 0.000 1.287 35 Q HN 0.731 nan 8.270 nan 0.000 0.448 36 L N 3.253 124.475 121.223 -0.003 0.000 2.334 36 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 36 L C -0.713 176.156 176.870 -0.001 0.000 1.014 36 L CA -1.134 53.705 54.840 -0.003 0.000 0.815 36 L CB 2.083 44.138 42.059 -0.007 0.000 1.268 36 L HN 0.397 nan 8.230 nan 0.000 0.428 37 V N 4.199 124.113 119.914 0.000 0.000 2.384 37 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 37 V C 0.015 176.110 176.094 0.002 0.000 1.020 37 V CA -0.362 61.937 62.300 -0.001 0.000 0.850 37 V CB 1.854 33.675 31.823 -0.003 0.000 0.987 37 V HN 0.497 nan 8.190 nan 0.000 0.436 38 L N 4.321 125.545 121.223 0.003 0.000 2.313 38 L HA 0.903 5.243 4.340 -0.000 0.000 0.268 38 L C 0.299 177.171 176.870 0.002 0.000 1.010 38 L CA -0.460 54.385 54.840 0.009 0.000 0.814 38 L CB 2.283 44.353 42.059 0.017 0.000 1.304 38 L HN 0.741 nan 8.230 nan 0.000 0.441 39 T N -2.017 112.540 114.554 0.006 0.000 2.906 39 T HA 0.857 5.207 4.350 -0.000 0.000 0.295 39 T C -0.434 174.275 174.700 0.015 0.000 1.075 39 T CA -0.667 61.432 62.100 -0.001 0.000 1.005 39 T CB 2.043 70.908 68.868 -0.006 0.000 1.136 39 T HN 0.847 nan 8.240 nan 0.000 0.498 40 G N -0.091 108.717 108.800 0.014 0.000 2.619 40 G HA2 0.569 4.529 3.960 -0.000 0.000 0.296 40 G HA3 0.569 4.529 3.960 -0.000 0.000 0.296 40 G C -0.567 174.387 174.900 0.090 0.000 1.334 40 G CA -0.849 44.277 45.100 0.043 0.000 0.934 40 G HN 0.643 nan 8.290 nan 0.000 0.476 41 F N 0.573 120.496 119.950 -0.045 0.000 2.208 41 F HA 0.263 4.790 4.527 -0.000 0.000 0.282 41 F C 1.404 177.181 175.800 -0.039 0.000 1.071 41 F CA 1.899 59.872 58.000 -0.046 0.000 1.228 41 F CB 0.401 39.362 39.000 -0.065 0.000 1.088 41 F HN 0.479 nan 8.300 nan 0.000 0.512 42 D N -0.806 119.193 120.400 -0.668 0.000 3.050 42 D HA 0.123 4.763 4.640 -0.000 0.000 0.281 42 D C 0.470 176.570 176.300 -0.334 0.000 1.246 42 D CA 0.151 53.696 54.000 -0.758 0.000 1.073 42 D CB 0.194 40.287 40.800 -1.178 0.000 1.382 42 D HN 0.113 nan 8.370 nan 0.000 0.433 43 R N 1.926 122.287 120.500 -0.231 0.000 4.113 43 R HA 0.192 4.532 4.340 -0.000 0.000 0.179 43 R C 1.181 177.428 176.300 -0.087 0.000 1.781 43 R CA -0.079 55.945 56.100 -0.127 0.000 1.402 43 R CB -0.070 30.181 30.300 -0.082 0.000 1.375 43 R HN 0.342 nan 8.270 nan 0.000 0.786 44 L N 0.580 121.747 121.223 -0.093 0.000 2.141 44 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 44 L C 2.202 179.044 176.870 -0.047 0.000 1.094 44 L CA 1.626 56.428 54.840 -0.064 0.000 0.763 44 L CB -0.143 41.875 42.059 -0.069 0.000 0.908 44 L HN 0.411 nan 8.230 nan 0.000 0.437 45 R N -0.245 120.226 120.500 -0.049 0.000 2.066 45 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 45 R C 2.227 178.506 176.300 -0.035 0.000 1.131 45 R CA 1.070 57.147 56.100 -0.038 0.000 0.955 45 R CB -0.458 29.819 30.300 -0.038 0.000 0.851 45 R HN 0.190 nan 8.270 nan 0.000 0.432 46 L N 1.118 122.317 121.223 -0.041 0.000 2.079 46 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 46 L C 2.120 178.968 176.870 -0.037 0.000 1.081 46 L CA 1.510 56.327 54.840 -0.039 0.000 0.752 46 L CB -0.175 41.858 42.059 -0.042 0.000 0.896 46 L HN 0.291 nan 8.230 nan 0.000 0.433 47 I N -4.447 116.105 120.570 -0.030 0.000 2.716 47 I HA -0.133 4.037 4.170 -0.000 0.000 0.259 47 I C 2.320 178.434 176.117 -0.006 0.000 1.172 47 I CA 0.623 61.913 61.300 -0.018 0.000 1.478 47 I CB -0.592 37.407 38.000 -0.002 0.000 1.104 47 I HN 0.178 nan 8.210 nan 0.000 0.439 48 Q N 1.616 121.410 119.800 -0.010 0.000 2.112 48 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 48 Q C 2.385 178.384 176.000 -0.001 0.000 0.987 48 Q CA 2.032 57.833 55.803 -0.003 0.000 0.858 48 Q CB -0.425 28.306 28.738 -0.011 0.000 0.905 48 Q HN 0.609 nan 8.270 nan 0.000 0.420 49 R N -0.030 120.462 120.500 -0.014 0.000 2.091 49 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 49 R C 2.186 178.474 176.300 -0.020 0.000 1.136 49 R CA 1.141 57.230 56.100 -0.019 0.000 0.959 49 R CB -0.037 30.245 30.300 -0.031 0.000 0.856 49 R HN 0.186 nan 8.270 nan 0.000 0.437 50 I N 0.835 121.382 120.570 -0.038 0.000 2.353 50 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 50 I C 2.415 178.570 176.117 0.063 0.000 1.119 50 I CA 1.610 62.864 61.300 -0.078 0.000 1.417 50 I CB -1.510 36.391 38.000 -0.164 0.000 1.078 50 I HN 0.367 nan 8.210 nan 0.000 0.421 51 T N -1.429 113.181 114.554 0.094 0.000 2.674 51 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 51 T C 1.644 176.413 174.700 0.115 0.000 1.039 51 T CA 1.222 63.409 62.100 0.144 0.000 1.150 51 T CB -0.558 68.358 68.868 0.081 0.000 0.864 51 T HN 0.184 nan 8.240 nan 0.000 0.427 52 D N 1.602 122.040 120.400 0.064 0.000 2.220 52 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 52 D C 2.219 178.557 176.300 0.064 0.000 1.001 52 D CA 1.041 55.068 54.000 0.046 0.000 0.875 52 D CB -0.226 40.588 40.800 0.023 0.000 0.921 52 D HN 0.515 nan 8.370 nan 0.000 0.454 53 R N 0.001 120.562 120.500 0.102 0.000 2.316 53 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 53 R C 0.937 177.351 176.300 0.191 0.000 1.029 53 R CA 0.021 56.203 56.100 0.138 0.000 1.018 53 R CB -0.007 30.368 30.300 0.126 0.000 0.888 53 R HN 0.228 nan 8.270 nan 0.000 0.471 54 L N 1.456 122.772 121.223 0.155 0.000 2.452 54 L HA 0.069 4.409 4.340 -0.000 0.000 0.267 54 L C -1.142 175.715 176.870 -0.022 0.000 1.188 54 L CA -1.538 53.297 54.840 -0.009 0.000 0.821 54 L CB 0.344 42.372 42.059 -0.051 0.000 1.102 54 L HN -0.169 nan 8.230 nan 0.000 0.470 55 P HA -0.069 nan 4.420 nan 0.000 0.218 55 P C -0.390 176.896 177.300 -0.023 0.000 1.149 55 P CA 0.873 63.950 63.100 -0.038 0.000 0.817 55 P CB 0.282 31.949 31.700 -0.054 0.000 0.785 56 A N -0.784 122.020 122.820 -0.027 0.000 2.454 56 A HA 0.537 4.857 4.320 -0.000 0.000 0.302 56 A C -0.475 177.103 177.584 -0.010 0.000 1.079 56 A CA -0.864 51.164 52.037 -0.015 0.000 0.731 56 A CB 1.126 20.116 19.000 -0.016 0.000 1.299 56 A HN -0.004 nan 8.150 nan 0.000 0.413 57 K N 0.642 121.040 120.400 -0.004 0.000 2.355 57 K HA 0.632 4.952 4.320 -0.000 0.000 0.270 57 K C -0.235 176.364 176.600 -0.002 0.000 1.003 57 K CA 0.355 56.642 56.287 0.000 0.000 0.957 57 K CB 0.877 33.378 32.500 0.001 0.000 0.939 57 K HN 1.216 nan 8.250 nan 0.000 0.482 58 A N 2.989 125.809 122.820 0.001 0.000 2.574 58 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 58 A C -2.825 174.760 177.584 0.001 0.000 1.062 58 A CA -1.550 50.487 52.037 -0.000 0.000 0.686 58 A CB 1.183 20.182 19.000 -0.001 0.000 1.285 58 A HN 0.652 nan 8.150 nan 0.000 0.403 59 P HA 0.293 nan 4.420 nan 0.000 0.268 59 P C -0.852 176.445 177.300 -0.005 0.000 1.205 59 P CA -0.156 62.941 63.100 -0.004 0.000 0.771 59 P CB 0.504 32.201 31.700 -0.006 0.000 0.858 60 L N 4.435 125.653 121.223 -0.008 0.000 2.298 60 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 60 L C -0.815 176.041 176.870 -0.024 0.000 1.013 60 L CA -0.654 54.179 54.840 -0.010 0.000 0.824 60 L CB 0.580 42.635 42.059 -0.007 0.000 1.221 60 L HN 0.314 nan 8.230 nan 0.000 0.418 61 L N 3.315 124.520 121.223 -0.029 0.000 2.400 61 L HA 0.492 4.832 4.340 -0.000 0.000 0.264 61 L C 0.037 176.863 176.870 -0.073 0.000 1.061 61 L CA -0.705 54.103 54.840 -0.052 0.000 0.799 61 L CB 1.662 43.692 42.059 -0.049 0.000 1.240 61 L HN 0.580 nan 8.230 nan 0.000 0.461 62 E N 1.473 121.593 120.200 -0.133 0.000 2.156 62 E HA 0.461 4.811 4.350 -0.000 0.000 0.279 62 E C -1.631 174.806 176.600 -0.271 0.000 0.965 62 E CA -0.674 55.611 56.400 -0.191 0.000 0.789 62 E CB 1.640 31.182 29.700 -0.262 0.000 1.098 62 E HN 0.290 nan 8.360 nan 0.000 0.397 63 L N 5.182 126.339 121.223 -0.110 0.000 2.504 63 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 63 L C -1.737 175.233 176.870 0.166 0.000 0.975 63 L CA -0.473 54.363 54.840 -0.007 0.000 0.864 63 L CB 1.683 43.745 42.059 0.006 0.000 1.212 63 L HN 0.403 nan 8.230 nan 0.000 0.416 64 D N 3.260 123.871 120.400 0.352 0.000 2.427 64 D HA 0.201 4.841 4.640 -0.000 0.000 0.226 64 D C 1.141 177.538 176.300 0.163 0.000 1.076 64 D CA -0.250 53.952 54.000 0.337 0.000 0.849 64 D CB 1.621 42.693 40.800 0.454 0.000 1.052 64 D HN 0.392 nan 8.370 nan 0.000 0.515 65 V N 1.771 121.708 119.914 0.038 0.000 3.383 65 V HA -0.094 4.026 4.120 -0.000 0.000 0.272 65 V C 1.189 177.295 176.094 0.019 0.000 1.181 65 V CA 1.129 63.463 62.300 0.057 0.000 1.171 65 V CB -0.748 31.114 31.823 0.066 0.000 0.800 65 V HN 0.510 nan 8.190 nan 0.000 0.515 66 Q N 0.681 120.417 119.800 -0.106 0.000 2.282 66 Q HA 0.223 4.563 4.340 -0.000 0.000 0.206 66 Q C 0.422 176.393 176.000 -0.049 0.000 0.878 66 Q CA 0.004 55.681 55.803 -0.210 0.000 0.944 66 Q CB 0.284 28.808 28.738 -0.357 0.000 1.100 66 Q HN 0.802 nan 8.270 nan 0.000 0.509 67 N N 0.838 119.527 118.700 -0.018 0.000 2.439 67 N HA 0.017 4.757 4.740 -0.000 0.000 0.249 67 N C 0.360 175.856 175.510 -0.023 0.000 1.003 67 N CA -0.006 52.983 53.050 -0.101 0.000 0.942 67 N CB 0.975 39.238 38.487 -0.373 0.000 1.115 67 N HN -0.105 nan 8.380 nan 0.000 0.505 68 E N 2.151 122.345 120.200 -0.010 0.000 2.347 68 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 68 E C 0.800 177.418 176.600 0.029 0.000 1.008 68 E CA 1.132 57.553 56.400 0.036 0.000 0.852 68 E CB 0.275 29.994 29.700 0.033 0.000 0.783 68 E HN 0.676 nan 8.360 nan 0.000 0.505 69 E N -1.154 119.037 120.200 -0.014 0.000 2.051 69 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 69 E C 1.738 178.408 176.600 0.115 0.000 0.979 69 E CA 0.779 57.191 56.400 0.019 0.000 0.803 69 E CB -0.034 29.654 29.700 -0.020 0.000 0.761 69 E HN 0.333 nan 8.360 nan 0.000 0.451 70 H N 0.211 119.299 119.070 0.030 0.000 2.319 70 H HA -0.151 4.405 4.556 -0.000 0.000 0.297 70 H C 1.995 177.342 175.328 0.032 0.000 1.097 70 H CA 1.012 57.078 56.048 0.030 0.000 1.285 70 H CB -0.407 29.378 29.762 0.038 0.000 1.368 70 H HN 0.086 nan 8.280 nan 0.000 0.495 71 L N 0.460 121.788 121.223 0.176 0.000 2.012 71 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 71 L C 2.662 179.580 176.870 0.078 0.000 1.073 71 L CA 1.846 56.753 54.840 0.112 0.000 0.748 71 L CB -1.427 40.698 42.059 0.110 0.000 0.891 71 L HN 0.280 nan 8.230 nan 0.000 0.431 72 A N -1.156 121.710 122.820 0.075 0.000 1.969 72 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 72 A C 2.411 180.024 177.584 0.049 0.000 1.169 72 A CA 1.767 53.837 52.037 0.055 0.000 0.635 72 A CB -0.624 18.405 19.000 0.049 0.000 0.810 72 A HN 0.527 nan 8.150 nan 0.000 0.445 73 S N -1.077 114.660 115.700 0.061 0.000 2.548 73 S HA 0.177 4.647 4.470 -0.000 0.000 0.215 73 S C 1.715 176.334 174.600 0.031 0.000 0.976 73 S CA 0.366 58.593 58.200 0.046 0.000 0.908 73 S CB -0.398 62.836 63.200 0.056 0.000 0.781 73 S HN 0.433 nan 8.310 nan 0.000 0.519 74 L N 1.085 122.328 121.223 0.033 0.000 2.013 74 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 74 L C 3.056 179.929 176.870 0.005 0.000 1.073 74 L CA 1.736 56.585 54.840 0.015 0.000 0.753 74 L CB -0.925 41.145 42.059 0.018 0.000 0.890 74 L HN 0.545 nan 8.230 nan 0.000 0.432 75 A N -0.193 122.631 122.820 0.007 0.000 1.865 75 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 75 A C 2.303 179.889 177.584 0.004 0.000 1.191 75 A CA 1.938 53.976 52.037 0.002 0.000 0.623 75 A CB -1.425 17.577 19.000 0.004 0.000 0.826 75 A HN 0.511 nan 8.150 nan 0.000 0.444 76 G N -0.661 108.144 108.800 0.008 0.000 2.459 76 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 76 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 76 G C 1.726 176.628 174.900 0.003 0.000 1.183 76 G CA 0.964 46.068 45.100 0.007 0.000 0.776 76 G HN 0.571 nan 8.290 nan 0.000 0.552 77 R N -0.204 120.297 120.500 0.002 0.000 2.103 77 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 77 R C 2.643 178.939 176.300 -0.007 0.000 1.142 77 R CA 1.413 57.510 56.100 -0.005 0.000 0.960 77 R CB -0.678 29.615 30.300 -0.012 0.000 0.858 77 R HN 0.341 nan 8.270 nan 0.000 0.439 78 V N 0.569 120.480 119.914 -0.006 0.000 2.358 78 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 78 V C 2.209 178.301 176.094 -0.003 0.000 1.047 78 V CA 2.241 64.537 62.300 -0.006 0.000 1.035 78 V CB -0.662 31.157 31.823 -0.007 0.000 0.658 78 V HN 0.418 nan 8.190 nan 0.000 0.452 79 T N -0.579 113.975 114.554 -0.001 0.000 2.720 79 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 79 T C 1.867 176.567 174.700 0.001 0.000 1.037 79 T CA 1.684 63.785 62.100 0.001 0.000 1.144 79 T CB -0.280 68.590 68.868 0.004 0.000 0.864 79 T HN 0.533 nan 8.240 nan 0.000 0.444 80 E N 0.988 121.188 120.200 0.000 0.000 2.077 80 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 80 E C 2.407 179.006 176.600 -0.002 0.000 0.989 80 E CA 1.190 57.589 56.400 -0.001 0.000 0.800 80 E CB -0.172 29.527 29.700 -0.002 0.000 0.746 80 E HN 0.515 nan 8.360 nan 0.000 0.452 81 A N 1.068 123.886 122.820 -0.003 0.000 1.968 81 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 81 A C 2.117 179.700 177.584 -0.002 0.000 1.169 81 A CA 1.196 53.230 52.037 -0.004 0.000 0.638 81 A CB -0.444 18.552 19.000 -0.006 0.000 0.812 81 A HN 0.445 nan 8.150 nan 0.000 0.446 82 I N -4.727 115.843 120.570 -0.001 0.000 3.854 82 I HA 0.505 4.675 4.170 -0.000 0.000 0.312 82 I C 0.894 177.012 176.117 0.001 0.000 1.273 82 I CA 0.342 61.642 61.300 0.000 0.000 1.298 82 I CB -0.163 37.838 38.000 0.000 0.000 1.071 82 I HN 0.367 nan 8.210 nan 0.000 0.428 83 G N 2.046 110.846 108.800 0.001 0.000 2.907 83 G HA2 0.146 4.106 3.960 -0.000 0.000 0.686 83 G HA3 0.146 4.106 3.960 -0.000 0.000 0.686 83 G C -0.140 174.762 174.900 0.003 0.000 1.115 83 G CA -0.566 44.535 45.100 0.002 0.000 0.760 83 G HN 0.779 nan 8.290 nan 0.000 0.620 84 A N 0.814 123.637 122.820 0.004 0.000 2.555 84 A HA 0.685 5.005 4.320 -0.000 0.000 0.233 84 A C 2.146 179.733 177.584 0.006 0.000 1.060 84 A CA 2.331 54.371 52.037 0.005 0.000 0.759 84 A CB 0.087 19.090 19.000 0.005 0.000 0.995 84 A HN 3.014 nan 8.150 nan 0.000 0.506 85 G N 1.195 109.999 108.800 0.007 0.000 2.205 85 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.261 85 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.261 85 G C 0.187 175.091 174.900 0.008 0.000 0.980 85 G CA 0.369 45.473 45.100 0.007 0.000 0.632 85 G HN 0.867 nan 8.290 nan 0.000 0.533 86 N N 0.228 118.932 118.700 0.007 0.000 2.443 86 N HA 0.727 5.467 4.740 -0.000 0.000 0.293 86 N C -0.115 175.399 175.510 0.007 0.000 1.159 86 N CA -0.102 52.952 53.050 0.006 0.000 0.904 86 N CB 1.542 40.032 38.487 0.005 0.000 1.214 86 N HN 0.381 nan 8.380 nan 0.000 0.513 87 K N 0.254 120.658 120.400 0.007 0.000 2.509 87 K HA 0.500 4.820 4.320 -0.000 0.000 0.266 87 K C -0.826 175.776 176.600 0.004 0.000 0.987 87 K CA -0.648 55.643 56.287 0.007 0.000 0.868 87 K CB 2.050 34.558 32.500 0.013 0.000 1.421 87 K HN 0.249 nan 8.250 nan 0.000 0.444 88 L N 1.440 122.662 121.223 -0.001 0.000 2.395 88 L HA 0.210 4.550 4.340 -0.000 0.000 0.269 88 L C -0.056 176.814 176.870 -0.001 0.000 1.133 88 L CA 0.137 54.975 54.840 -0.003 0.000 0.812 88 L CB 0.743 42.796 42.059 -0.010 0.000 1.125 88 L HN 0.697 nan 8.230 nan 0.000 0.452 89 D N 0.499 120.901 120.400 0.003 0.000 2.398 89 D HA 0.246 4.886 4.640 -0.000 0.000 0.210 89 D C 0.405 176.710 176.300 0.008 0.000 1.094 89 D CA 0.074 54.077 54.000 0.005 0.000 0.839 89 D CB 0.954 41.758 40.800 0.007 0.000 0.963 89 D HN 0.601 nan 8.370 nan 0.000 0.506 90 G N -0.277 108.527 108.800 0.007 0.000 2.733 90 G HA2 0.536 4.496 3.960 -0.000 0.000 0.297 90 G HA3 0.536 4.496 3.960 -0.000 0.000 0.297 90 G C -1.646 173.260 174.900 0.009 0.000 1.422 90 G CA -0.523 44.585 45.100 0.014 0.000 0.942 90 G HN -0.027 nan 8.290 nan 0.000 0.510 91 V N 1.318 121.242 119.914 0.016 0.000 2.569 91 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 91 V C -0.472 175.662 176.094 0.066 0.000 1.044 91 V CA -0.663 61.650 62.300 0.021 0.000 0.874 91 V CB 1.898 33.712 31.823 -0.015 0.000 1.002 91 V HN 0.673 nan 8.190 nan 0.000 0.424 92 V N 4.618 124.579 119.914 0.079 0.000 2.311 92 V HA 0.356 4.475 4.120 -0.000 0.000 0.275 92 V C 0.032 176.218 176.094 0.152 0.000 1.022 92 V CA -0.621 61.751 62.300 0.120 0.000 0.830 92 V CB 1.036 32.913 31.823 0.089 0.000 1.012 92 V HN 0.863 nan 8.190 nan 0.000 0.452 93 H N 4.147 123.298 119.070 0.135 0.000 2.705 93 H HA 0.341 4.897 4.556 -0.000 0.000 0.291 93 H C -0.037 175.376 175.328 0.141 0.000 1.085 93 H CA 0.170 56.314 56.048 0.160 0.000 1.357 93 H CB 1.445 31.387 29.762 0.301 0.000 1.419 93 H HN 0.628 nan 8.280 nan 0.000 0.462 94 S N 7.149 122.850 115.700 0.002 0.000 2.327 94 S HA 0.363 4.833 4.470 -0.000 0.000 0.203 94 S C -0.545 174.041 174.600 -0.024 0.000 1.326 94 S CA -0.609 57.629 58.200 0.064 0.000 1.248 94 S CB -0.729 62.518 63.200 0.078 0.000 1.199 94 S HN 0.568 nan 8.310 nan 0.000 0.422 95 I N 1.554 122.049 120.570 -0.126 0.000 2.509 95 I HA 0.763 4.933 4.170 -0.000 0.000 0.293 95 I C 0.347 176.507 176.117 0.072 0.000 1.020 95 I CA -0.759 60.459 61.300 -0.136 0.000 1.088 95 I CB 2.242 40.000 38.000 -0.403 0.000 1.267 95 I HN 0.494 nan 8.210 nan 0.000 0.430 96 G N 4.978 113.826 108.800 0.079 0.000 2.655 96 G HA2 0.618 4.578 3.960 -0.000 0.000 0.296 96 G HA3 0.618 4.578 3.960 -0.000 0.000 0.296 96 G C -2.164 172.844 174.900 0.180 0.000 1.485 96 G CA -0.386 44.796 45.100 0.136 0.000 0.869 96 G HN 0.363 nan 8.290 nan 0.000 0.540 97 F N 1.427 121.360 119.950 -0.030 0.000 2.650 97 F HA 0.833 5.359 4.527 -0.000 0.000 0.310 97 F C -1.410 174.360 175.800 -0.050 0.000 1.112 97 F CA -1.133 56.834 58.000 -0.055 0.000 0.986 97 F CB 2.541 41.477 39.000 -0.106 0.000 1.285 97 F HN 0.640 nan 8.300 nan 0.000 0.440 98 M N 7.744 126.825 119.600 -0.865 0.000 2.284 98 M HA 0.561 5.041 4.480 -0.000 0.000 0.281 98 M C -2.879 172.856 176.300 -0.941 0.000 1.083 98 M CA -1.987 52.876 55.300 -0.729 0.000 0.965 98 M CB 2.009 34.404 32.600 -0.342 0.000 1.717 98 M HN 0.261 nan 8.290 nan 0.000 0.479 99 P HA 0.181 nan 4.420 nan 0.000 0.270 99 P C -0.115 177.037 177.300 -0.247 0.000 1.223 99 P CA -0.196 62.633 63.100 -0.453 0.000 0.785 99 P CB 0.530 32.096 31.700 -0.223 0.000 0.923 100 Q N 0.016 119.732 119.800 -0.141 0.000 2.364 100 Q HA -0.109 4.231 4.340 -0.000 0.000 0.207 100 Q C 1.798 177.767 176.000 -0.052 0.000 0.970 100 Q CA 1.371 57.127 55.803 -0.079 0.000 0.888 100 Q CB -0.966 27.751 28.738 -0.035 0.000 0.951 100 Q HN 0.510 nan 8.270 nan 0.000 0.469 101 T N 0.079 114.594 114.554 -0.066 0.000 2.759 101 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 101 T C 1.234 175.918 174.700 -0.026 0.000 1.042 101 T CA 1.521 63.592 62.100 -0.049 0.000 1.140 101 T CB -0.130 68.692 68.868 -0.077 0.000 0.864 101 T HN 0.482 nan 8.240 nan 0.000 0.455 102 G N 0.318 109.095 108.800 -0.039 0.000 4.044 102 G HA2 0.543 4.503 3.960 -0.000 0.000 0.297 102 G HA3 0.543 4.503 3.960 -0.000 0.000 0.297 102 G C -0.295 174.698 174.900 0.156 0.000 1.101 102 G CA -0.306 44.859 45.100 0.108 0.000 0.884 102 G HN 0.417 nan 8.290 nan 0.000 0.538 103 M N 0.434 120.063 119.600 0.049 0.000 2.331 103 M HA 0.442 4.921 4.480 -0.000 0.000 0.249 103 M C 0.174 176.477 176.300 0.005 0.000 1.010 103 M CA 0.486 55.789 55.300 0.006 0.000 0.939 103 M CB 1.158 33.705 32.600 -0.088 0.000 2.126 103 M HN 0.595 nan 8.290 nan 0.000 0.472 104 G N 2.992 111.811 108.800 0.031 0.000 2.460 104 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.208 104 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.208 104 G C -0.137 174.784 174.900 0.035 0.000 1.185 104 G CA 0.168 45.285 45.100 0.029 0.000 1.262 104 G HN 0.652 nan 8.290 nan 0.000 0.522 105 I N 2.130 122.717 120.570 0.028 0.000 3.226 105 I HA 0.303 4.472 4.170 -0.000 0.000 0.277 105 I C 0.887 177.026 176.117 0.036 0.000 1.243 105 I CA 0.197 61.515 61.300 0.029 0.000 1.459 105 I CB -0.160 37.853 38.000 0.023 0.000 1.093 105 I HN 0.353 nan 8.210 nan 0.000 0.453 106 N N 1.499 120.224 118.700 0.042 0.000 2.497 106 N HA 0.141 4.881 4.740 -0.000 0.000 0.268 106 N C -2.486 173.069 175.510 0.076 0.000 1.171 106 N CA -1.402 51.680 53.050 0.053 0.000 0.948 106 N CB 0.576 39.092 38.487 0.049 0.000 1.069 106 N HN -0.084 nan 8.380 nan 0.000 0.460 107 P HA -0.007 nan 4.420 nan 0.000 0.265 107 P C 0.360 177.734 177.300 0.123 0.000 1.193 107 P CA -0.044 63.100 63.100 0.074 0.000 0.765 107 P CB 0.254 32.000 31.700 0.076 0.000 0.823 108 F N 3.512 123.406 119.950 -0.093 0.000 2.085 108 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 108 F C 1.597 177.574 175.800 0.295 0.000 1.096 108 F CA 1.852 59.821 58.000 -0.053 0.000 1.227 108 F CB -0.456 38.312 39.000 -0.386 0.000 0.983 108 F HN 0.208 nan 8.300 nan 0.000 0.482 109 F N 0.314 120.404 119.950 0.234 0.000 2.407 109 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 109 F C 2.016 177.863 175.800 0.078 0.000 1.097 109 F CA 0.897 58.990 58.000 0.155 0.000 1.422 109 F CB -1.105 37.993 39.000 0.163 0.000 1.067 109 F HN -0.014 nan 8.300 nan 0.000 0.539 110 D N 0.125 120.668 120.400 0.238 0.000 2.328 110 D HA 0.145 4.785 4.640 -0.000 0.000 0.226 110 D C 0.780 177.105 176.300 0.041 0.000 1.066 110 D CA 0.221 54.296 54.000 0.125 0.000 0.861 110 D CB -0.187 40.677 40.800 0.107 0.000 0.912 110 D HN 0.058 nan 8.370 nan 0.000 0.521 111 A N 2.037 124.860 122.820 0.005 0.000 2.347 111 A HA 0.444 4.764 4.320 -0.000 0.000 0.287 111 A C -2.244 175.203 177.584 -0.228 0.000 1.199 111 A CA -1.089 50.848 52.037 -0.166 0.000 0.851 111 A CB 0.232 19.007 19.000 -0.376 0.000 1.118 111 A HN -0.105 nan 8.150 nan 0.000 0.525 112 P HA 0.089 nan 4.420 nan 0.000 0.276 112 P C 0.390 177.577 177.300 -0.188 0.000 1.230 112 P CA -0.218 62.803 63.100 -0.131 0.000 0.776 112 P CB 0.363 32.011 31.700 -0.087 0.000 0.888 113 Y N 3.550 123.701 120.300 -0.249 0.000 2.241 113 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 113 Y C 2.209 177.982 175.900 -0.211 0.000 1.166 113 Y CA 2.181 60.117 58.100 -0.274 0.000 1.203 113 Y CB -0.867 37.476 38.460 -0.195 0.000 0.977 113 Y HN 0.445 nan 8.280 nan 0.000 0.529 114 A N -0.489 122.156 122.820 -0.291 0.000 2.015 114 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 114 A C 1.984 179.389 177.584 -0.298 0.000 1.163 114 A CA 1.727 53.581 52.037 -0.305 0.000 0.646 114 A CB -0.555 18.363 19.000 -0.137 0.000 0.806 114 A HN 0.494 nan 8.150 nan 0.000 0.448 115 D N -0.209 120.026 120.400 -0.274 0.000 2.085 115 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 115 D C 2.118 178.231 176.300 -0.311 0.000 0.981 115 D CA 1.465 55.325 54.000 -0.234 0.000 0.834 115 D CB -0.520 40.157 40.800 -0.204 0.000 0.992 115 D HN 0.146 nan 8.370 nan 0.000 0.457 116 V N 1.063 120.706 119.914 -0.451 0.000 2.439 116 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 116 V C 2.573 178.418 176.094 -0.416 0.000 1.074 116 V CA 1.893 63.904 62.300 -0.480 0.000 1.076 116 V CB -0.518 30.834 31.823 -0.784 0.000 0.664 116 V HN 0.167 nan 8.190 nan 0.000 0.461 117 S N -1.034 114.275 115.700 -0.653 0.000 2.383 117 S HA -0.224 4.245 4.470 -0.000 0.000 0.227 117 S C 2.087 176.571 174.600 -0.193 0.000 1.026 117 S CA 1.923 59.786 58.200 -0.562 0.000 0.981 117 S CB -0.155 62.555 63.200 -0.816 0.000 0.818 117 S HN 0.658 nan 8.310 nan 0.000 0.472 118 K N 0.103 120.417 120.400 -0.143 0.000 2.031 118 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 118 K C 2.208 178.855 176.600 0.077 0.000 1.049 118 K CA 1.139 57.427 56.287 0.001 0.000 0.939 118 K CB -0.838 31.678 32.500 0.027 0.000 0.717 118 K HN 0.394 nan 8.250 nan 0.000 0.438 119 G N 1.617 110.426 108.800 0.014 0.000 2.491 119 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 119 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 119 G C 1.506 176.451 174.900 0.075 0.000 1.180 119 G CA 1.238 46.347 45.100 0.016 0.000 0.774 119 G HN 0.281 nan 8.290 nan 0.000 0.562 120 I N -0.394 120.211 120.570 0.058 0.000 2.202 120 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 120 I C 2.450 178.687 176.117 0.200 0.000 1.091 120 I CA 1.443 62.813 61.300 0.117 0.000 1.368 120 I CB -0.401 37.659 38.000 0.100 0.000 1.058 120 I HN 0.346 nan 8.210 nan 0.000 0.410 121 H N 0.913 120.013 119.070 0.049 0.000 2.319 121 H HA -0.220 4.336 4.556 -0.000 0.000 0.297 121 H C 2.358 177.775 175.328 0.147 0.000 1.097 121 H CA 2.016 58.106 56.048 0.071 0.000 1.285 121 H CB 0.116 29.855 29.762 -0.038 0.000 1.368 121 H HN 0.229 nan 8.280 nan 0.000 0.495 122 I N -0.352 120.357 120.570 0.231 0.000 2.286 122 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 122 I C 2.355 178.606 176.117 0.223 0.000 1.104 122 I CA 1.058 62.440 61.300 0.137 0.000 1.397 122 I CB 0.013 38.041 38.000 0.047 0.000 1.072 122 I HN 0.223 nan 8.210 nan 0.000 0.417 123 S N -0.050 115.779 115.700 0.215 0.000 2.439 123 S HA 0.173 4.643 4.470 -0.000 0.000 0.224 123 S C 1.791 176.517 174.600 0.210 0.000 1.029 123 S CA 0.889 59.217 58.200 0.214 0.000 0.946 123 S CB 0.276 63.562 63.200 0.143 0.000 0.797 123 S HN 0.492 nan 8.310 nan 0.000 0.504 124 A N -0.098 122.841 122.820 0.199 0.000 2.042 124 A HA 0.323 4.643 4.320 -0.000 0.000 0.204 124 A C 1.675 179.369 177.584 0.183 0.000 1.712 124 A CA 0.066 52.193 52.037 0.150 0.000 0.890 124 A CB -1.140 17.942 19.000 0.137 0.000 1.176 124 A HN 0.369 nan 8.150 nan 0.000 0.573 125 Y N 2.721 123.092 120.300 0.118 0.000 2.193 125 Y HA -0.279 4.271 4.550 -0.000 0.000 0.285 125 Y C 2.573 178.557 175.900 0.140 0.000 1.166 125 Y CA 2.284 60.440 58.100 0.093 0.000 1.181 125 Y CB -0.116 38.350 38.460 0.010 0.000 0.976 125 Y HN 0.387 nan 8.280 nan 0.000 0.520 126 S N -1.454 114.465 115.700 0.365 0.000 2.507 126 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 126 S C 1.686 176.403 174.600 0.196 0.000 0.988 126 S CA 0.808 59.208 58.200 0.333 0.000 0.944 126 S CB -0.976 62.479 63.200 0.425 0.000 0.762 126 S HN 0.647 nan 8.310 nan 0.000 0.526 127 Y N 2.500 122.706 120.300 -0.156 0.000 2.220 127 Y HA 0.158 4.708 4.550 0.000 0.000 0.291 127 Y C 2.522 178.309 175.900 -0.188 0.000 1.129 127 Y CA 0.605 58.483 58.100 -0.368 0.000 1.161 127 Y CB -0.822 37.371 38.460 -0.445 0.000 0.997 127 Y HN 0.307 nan 8.280 nan 0.000 0.522 128 A N -0.428 122.285 122.820 -0.179 0.000 1.873 128 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 128 A C 2.440 179.857 177.584 -0.278 0.000 1.186 128 A CA 2.092 53.967 52.037 -0.269 0.000 0.616 128 A CB -1.327 17.467 19.000 -0.344 0.000 0.823 128 A HN 0.539 nan 8.150 nan 0.000 0.442 129 S N -0.987 114.546 115.700 -0.277 0.000 2.423 129 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 129 S C 2.024 176.594 174.600 -0.050 0.000 1.014 129 S CA 1.545 59.669 58.200 -0.126 0.000 0.965 129 S CB -0.458 62.759 63.200 0.027 0.000 0.785 129 S HN 0.463 nan 8.310 nan 0.000 0.495 130 M N 1.400 120.972 119.600 -0.045 0.000 2.123 130 M HA 0.092 4.572 4.480 -0.000 0.000 0.263 130 M C 2.566 178.789 176.300 -0.129 0.000 1.069 130 M CA 1.487 56.766 55.300 -0.035 0.000 1.133 130 M CB -0.485 32.147 32.600 0.053 0.000 1.356 130 M HN 0.526 nan 8.290 nan 0.000 0.415 131 A N 0.073 122.745 122.820 -0.247 0.000 1.933 131 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 131 A C 2.074 179.529 177.584 -0.214 0.000 1.175 131 A CA 1.955 53.825 52.037 -0.277 0.000 0.628 131 A CB -0.743 18.027 19.000 -0.382 0.000 0.814 131 A HN 0.512 nan 8.150 nan 0.000 0.444 132 K N -0.321 119.981 120.400 -0.165 0.000 2.063 132 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 132 K C 1.971 178.516 176.600 -0.092 0.000 1.048 132 K CA 1.392 57.612 56.287 -0.112 0.000 0.928 132 K CB -0.272 32.183 32.500 -0.074 0.000 0.713 132 K HN 0.397 nan 8.250 nan 0.000 0.442 133 A N 0.264 123.038 122.820 -0.076 0.000 2.030 133 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 133 A C 1.803 179.348 177.584 -0.065 0.000 1.164 133 A CA 0.549 52.560 52.037 -0.044 0.000 0.697 133 A CB 0.034 19.027 19.000 -0.011 0.000 0.827 133 A HN 0.289 nan 8.150 nan 0.000 0.457 134 L N -1.272 119.889 121.223 -0.104 0.000 2.609 134 L HA 0.154 4.494 4.340 -0.000 0.000 0.230 134 L C 1.915 178.686 176.870 -0.165 0.000 1.087 134 L CA -0.179 54.598 54.840 -0.105 0.000 0.874 134 L CB -0.049 41.958 42.059 -0.086 0.000 1.114 134 L HN 0.191 nan 8.230 nan 0.000 0.488 135 L N 1.220 122.277 121.223 -0.276 0.000 2.079 135 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 135 L C -0.269 176.326 176.870 -0.460 0.000 1.081 135 L CA 2.175 56.703 54.840 -0.519 0.000 0.752 135 L CB -1.589 39.944 42.059 -0.876 0.000 0.896 135 L HN 0.089 nan 8.230 nan 0.000 0.433 136 P HA -0.143 nan 4.420 nan 0.000 0.215 136 P C 1.292 178.605 177.300 0.022 0.000 1.157 136 P CA 1.525 64.631 63.100 0.010 0.000 0.874 136 P CB -0.112 31.602 31.700 0.023 0.000 0.790 137 I N -5.961 114.596 120.570 -0.021 0.000 3.862 137 I HA 0.272 4.442 4.170 -0.000 0.000 0.328 137 I C 0.444 176.553 176.117 -0.014 0.000 1.474 137 I CA 0.060 61.357 61.300 -0.005 0.000 1.215 137 I CB -0.775 37.221 38.000 -0.007 0.000 1.183 137 I HN -0.201 nan 8.210 nan 0.000 0.413 138 M N 1.101 120.687 119.600 -0.024 0.000 2.478 138 M HA 0.382 4.862 4.480 -0.000 0.000 0.327 138 M C -0.434 175.883 176.300 0.028 0.000 1.187 138 M CA -0.247 55.043 55.300 -0.017 0.000 1.022 138 M CB 1.702 34.263 32.600 -0.065 0.000 1.629 138 M HN 0.213 nan 8.290 nan 0.000 0.461 139 N N 1.602 120.316 118.700 0.024 0.000 2.509 139 N HA 0.399 5.139 4.740 -0.000 0.000 0.287 139 N C -2.563 172.971 175.510 0.039 0.000 1.121 139 N CA -1.288 51.782 53.050 0.033 0.000 0.977 139 N CB 0.969 39.466 38.487 0.017 0.000 1.167 139 N HN 0.283 nan 8.380 nan 0.000 0.476 140 P HA -0.007 nan 4.420 nan 0.000 0.264 140 P C 0.701 178.010 177.300 0.015 0.000 1.179 140 P CA 0.810 63.931 63.100 0.034 0.000 0.763 140 P CB 0.374 32.086 31.700 0.020 0.000 0.806 141 G N 1.290 110.097 108.800 0.011 0.000 2.184 141 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.264 141 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.264 141 G C 0.703 175.603 174.900 0.000 0.000 0.975 141 G CA 0.036 45.133 45.100 -0.006 0.000 0.642 141 G HN 0.906 nan 8.290 nan 0.000 0.536 142 G N -0.698 108.110 108.800 0.012 0.000 2.683 142 G HA2 0.536 4.496 3.960 -0.000 0.000 0.260 142 G HA3 0.536 4.496 3.960 -0.000 0.000 0.260 142 G C 0.121 175.029 174.900 0.015 0.000 1.238 142 G CA 0.969 46.075 45.100 0.011 0.000 0.934 142 G HN 1.395 nan 8.290 nan 0.000 0.534 143 S N -1.314 114.396 115.700 0.016 0.000 2.546 143 S HA 0.609 5.079 4.470 -0.000 0.000 0.272 143 S C -0.920 173.698 174.600 0.031 0.000 1.140 143 S CA -0.760 57.457 58.200 0.029 0.000 0.920 143 S CB 0.917 64.140 63.200 0.039 0.000 1.083 143 S HN 0.465 nan 8.310 nan 0.000 0.476 144 I N 3.852 124.450 120.570 0.047 0.000 2.447 144 I HA 0.586 4.756 4.170 -0.000 0.000 0.287 144 I C -0.686 175.525 176.117 0.157 0.000 1.023 144 I CA -0.956 60.383 61.300 0.065 0.000 1.083 144 I CB 1.920 39.914 38.000 -0.011 0.000 1.245 144 I HN 0.398 nan 8.210 nan 0.000 0.434 145 V N 5.381 125.405 119.914 0.184 0.000 2.735 145 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 145 V C -0.262 175.996 176.094 0.274 0.000 1.061 145 V CA -0.068 62.345 62.300 0.190 0.000 0.913 145 V CB 1.977 33.869 31.823 0.114 0.000 1.005 145 V HN 0.840 nan 8.190 nan 0.000 0.428 146 G N 5.988 114.887 108.800 0.166 0.000 2.524 146 G HA2 0.607 4.567 3.960 -0.000 0.000 0.310 146 G HA3 0.607 4.567 3.960 -0.000 0.000 0.310 146 G C -0.951 173.969 174.900 0.033 0.000 1.279 146 G CA -0.923 44.244 45.100 0.113 0.000 0.974 146 G HN 0.539 nan 8.290 nan 0.000 0.484 147 M N 1.548 121.218 119.600 0.116 0.000 2.249 147 M HA 0.437 4.917 4.480 -0.000 0.000 0.351 147 M C -0.701 175.634 176.300 0.059 0.000 1.180 147 M CA -0.617 54.735 55.300 0.086 0.000 1.127 147 M CB 1.306 33.983 32.600 0.127 0.000 1.546 147 M HN 0.569 nan 8.290 nan 0.000 0.461 148 D N 1.144 121.569 120.400 0.040 0.000 2.552 148 D HA 0.612 5.252 4.640 -0.000 0.000 0.239 148 D C -2.003 174.382 176.300 0.141 0.000 1.139 148 D CA -0.285 53.742 54.000 0.046 0.000 0.914 148 D CB 1.928 42.676 40.800 -0.086 0.000 1.461 148 D HN 0.407 nan 8.370 nan 0.000 0.462 149 F N 1.532 121.490 119.950 0.014 0.000 2.671 149 F HA 0.212 4.739 4.527 -0.000 0.000 0.332 149 F C -0.633 175.186 175.800 0.031 0.000 1.189 149 F CA -0.915 57.070 58.000 -0.025 0.000 0.988 149 F CB 1.244 40.173 39.000 -0.118 0.000 1.258 149 F HN 0.138 nan 8.300 nan 0.000 0.471 150 D N 8.110 128.335 120.400 -0.291 0.000 3.061 150 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 150 D C -1.866 174.438 176.300 0.008 0.000 1.168 150 D CA -0.312 53.633 54.000 -0.091 0.000 0.822 150 D CB 1.021 41.759 40.800 -0.105 0.000 1.152 150 D HN 0.294 nan 8.370 nan 0.000 0.555 151 P HA 0.121 nan 4.420 nan 0.000 0.274 151 P C 0.793 178.148 177.300 0.091 0.000 1.352 151 P CA -0.206 62.985 63.100 0.153 0.000 0.947 151 P CB 0.459 32.265 31.700 0.177 0.000 1.437 152 S N 0.240 115.974 115.700 0.058 0.000 2.419 152 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 152 S C 0.962 175.570 174.600 0.014 0.000 1.019 152 S CA 0.917 59.138 58.200 0.034 0.000 0.982 152 S CB -0.294 62.918 63.200 0.020 0.000 0.789 152 S HN 0.300 nan 8.310 nan 0.000 0.490 153 R N 0.205 120.712 120.500 0.013 0.000 2.628 153 R HA 0.641 4.981 4.340 -0.000 0.000 0.288 153 R C -0.563 175.745 176.300 0.013 0.000 0.980 153 R CA -0.525 55.572 56.100 -0.005 0.000 0.891 153 R CB 1.568 31.853 30.300 -0.025 0.000 1.188 153 R HN 0.161 nan 8.270 nan 0.000 0.450 154 A N 4.015 126.822 122.820 -0.022 0.000 2.429 154 A HA 0.476 4.796 4.320 -0.000 0.000 0.242 154 A C 0.317 177.899 177.584 -0.002 0.000 1.088 154 A CA 0.061 52.076 52.037 -0.037 0.000 0.784 154 A CB 0.312 19.231 19.000 -0.134 0.000 1.038 154 A HN 0.863 nan 8.150 nan 0.000 0.501 155 M N -0.158 119.454 119.600 0.020 0.000 2.643 155 M HA 0.583 5.063 4.480 -0.000 0.000 0.276 155 M C -3.057 173.270 176.300 0.045 0.000 1.200 155 M CA -1.726 53.603 55.300 0.049 0.000 0.863 155 M CB 1.550 34.221 32.600 0.119 0.000 1.711 155 M HN 0.381 nan 8.290 nan 0.000 0.492 156 P HA 0.337 nan 4.420 nan 0.000 0.271 156 P C 0.539 177.884 177.300 0.076 0.000 1.233 156 P CA 1.061 64.180 63.100 0.033 0.000 0.789 156 P CB 0.750 32.465 31.700 0.026 0.000 0.951 157 A N 0.487 123.347 122.820 0.066 0.000 1.693 157 A HA -0.377 3.943 4.320 -0.000 0.000 0.227 157 A C 1.794 179.450 177.584 0.121 0.000 0.457 157 A CA 1.864 53.950 52.037 0.082 0.000 1.106 157 A CB -2.950 16.093 19.000 0.072 0.000 1.453 157 A HN 0.540 nan 8.150 nan 0.000 0.714 158 Y N 1.396 121.693 120.300 -0.005 0.000 2.256 158 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 158 Y C 1.716 177.639 175.900 0.037 0.000 1.155 158 Y CA 2.118 60.214 58.100 -0.007 0.000 1.203 158 Y CB -0.243 38.218 38.460 0.002 0.000 0.980 158 Y HN 0.730 nan 8.280 nan 0.000 0.530 159 N N -1.614 117.136 118.700 0.084 0.000 1.320 159 N HA -0.395 4.345 4.740 -0.000 0.000 0.139 159 N C 0.947 176.451 175.510 -0.010 0.000 0.550 159 N CA 2.317 55.400 53.050 0.054 0.000 1.036 159 N CB -1.803 36.768 38.487 0.141 0.000 1.344 159 N HN 0.518 nan 8.380 nan 0.000 0.468 160 W N 0.365 121.712 121.300 0.079 0.000 2.678 160 W HA 0.167 4.827 4.660 -0.000 0.000 0.256 160 W C 2.480 178.934 176.519 -0.108 0.000 1.280 160 W CA 0.301 57.655 57.345 0.015 0.000 1.345 160 W CB -0.225 29.177 29.460 -0.096 0.000 1.118 160 W HN 0.353 nan 8.180 nan 0.000 0.629 161 M N 0.389 119.910 119.600 -0.132 0.000 2.175 161 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 161 M C 1.937 178.025 176.300 -0.354 0.000 1.063 161 M CA 1.985 57.035 55.300 -0.416 0.000 1.119 161 M CB -1.075 30.970 32.600 -0.925 0.000 1.377 161 M HN -0.164 nan 8.290 nan 0.000 0.415 162 T N -0.817 113.584 114.554 -0.256 0.000 2.720 162 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 162 T C 1.864 176.656 174.700 0.153 0.000 1.037 162 T CA 1.753 63.974 62.100 0.200 0.000 1.144 162 T CB -0.845 68.188 68.868 0.275 0.000 0.864 162 T HN 0.255 nan 8.240 nan 0.000 0.444 163 V N 1.662 121.651 119.914 0.125 0.000 2.515 163 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 163 V C 2.909 179.120 176.094 0.195 0.000 1.058 163 V CA 1.455 63.864 62.300 0.182 0.000 1.064 163 V CB -1.212 30.782 31.823 0.285 0.000 0.675 163 V HN 0.574 nan 8.190 nan 0.000 0.461 164 A N -0.484 122.436 122.820 0.167 0.000 1.929 164 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 164 A C 2.279 179.939 177.584 0.126 0.000 1.176 164 A CA 1.137 53.259 52.037 0.140 0.000 0.628 164 A CB -0.321 18.739 19.000 0.099 0.000 0.816 164 A HN 0.357 nan 8.150 nan 0.000 0.444 165 K N 0.629 121.113 120.400 0.141 0.000 2.057 165 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 165 K C 2.239 178.908 176.600 0.115 0.000 1.049 165 K CA 1.509 57.888 56.287 0.153 0.000 0.931 165 K CB -0.805 31.852 32.500 0.261 0.000 0.714 165 K HN 0.457 nan 8.250 nan 0.000 0.440 166 S N 1.249 117.026 115.700 0.129 0.000 2.370 166 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 166 S C 2.120 176.780 174.600 0.101 0.000 1.033 166 S CA 1.401 59.665 58.200 0.108 0.000 1.011 166 S CB -0.289 62.979 63.200 0.114 0.000 0.852 166 S HN 0.466 nan 8.310 nan 0.000 0.457 167 A N 1.839 124.728 122.820 0.115 0.000 1.877 167 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 167 A C 2.089 179.725 177.584 0.085 0.000 1.186 167 A CA 1.143 53.249 52.037 0.114 0.000 0.620 167 A CB -0.890 18.192 19.000 0.135 0.000 0.822 167 A HN 0.428 nan 8.150 nan 0.000 0.443 168 L N -0.129 121.128 121.223 0.058 0.000 2.021 168 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 168 L C 2.459 179.290 176.870 -0.066 0.000 1.074 168 L CA 2.632 57.456 54.840 -0.026 0.000 0.760 168 L CB -0.843 41.184 42.059 -0.053 0.000 0.889 168 L HN 0.566 nan 8.230 nan 0.000 0.433 169 E N -0.993 119.192 120.200 -0.025 0.000 2.085 169 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 169 E C 2.253 178.866 176.600 0.022 0.000 0.994 169 E CA 1.575 57.959 56.400 -0.026 0.000 0.801 169 E CB -0.047 29.657 29.700 0.007 0.000 0.743 169 E HN 0.393 nan 8.360 nan 0.000 0.453 170 S N -0.160 115.588 115.700 0.079 0.000 2.355 170 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 170 S C 2.100 176.847 174.600 0.246 0.000 1.031 170 S CA 0.752 59.049 58.200 0.162 0.000 0.993 170 S CB -0.025 63.283 63.200 0.179 0.000 0.859 170 S HN 0.058 nan 8.310 nan 0.000 0.453 171 V N 2.746 122.763 119.914 0.172 0.000 2.332 171 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 171 V C 2.357 178.585 176.094 0.223 0.000 1.055 171 V CA 2.120 64.538 62.300 0.196 0.000 1.038 171 V CB -1.076 30.821 31.823 0.124 0.000 0.651 171 V HN 0.568 nan 8.190 nan 0.000 0.450 172 N N 0.754 119.504 118.700 0.083 0.000 2.104 172 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 172 N C 1.920 177.487 175.510 0.095 0.000 1.024 172 N CA 1.782 54.872 53.050 0.066 0.000 0.853 172 N CB -0.248 38.142 38.487 -0.162 0.000 1.008 172 N HN 0.459 nan 8.380 nan 0.000 0.424 173 R N -1.363 119.161 120.500 0.040 0.000 2.120 173 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 173 R C 1.817 178.030 176.300 -0.145 0.000 1.123 173 R CA 1.337 57.397 56.100 -0.066 0.000 0.975 173 R CB -0.386 29.832 30.300 -0.138 0.000 0.866 173 R HN 0.290 nan 8.270 nan 0.000 0.446 174 F N -0.477 119.501 119.950 0.046 0.000 2.293 174 F HA -0.071 4.455 4.527 -0.000 0.000 0.297 174 F C 2.256 178.080 175.800 0.041 0.000 1.089 174 F CA 0.639 58.663 58.000 0.040 0.000 1.377 174 F CB -0.179 38.839 39.000 0.031 0.000 1.051 174 F HN -0.236 nan 8.300 nan 0.000 0.511 175 V N -0.088 119.961 119.914 0.225 0.000 2.407 175 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 175 V C 2.529 178.677 176.094 0.091 0.000 1.055 175 V CA 1.750 64.130 62.300 0.133 0.000 1.049 175 V CB -1.094 30.825 31.823 0.159 0.000 0.662 175 V HN 0.346 nan 8.190 nan 0.000 0.455 176 A N -0.131 122.744 122.820 0.093 0.000 1.972 176 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 176 A C 2.345 179.956 177.584 0.045 0.000 1.169 176 A CA 1.650 53.721 52.037 0.058 0.000 0.635 176 A CB -0.431 18.590 19.000 0.035 0.000 0.810 176 A HN 0.545 nan 8.150 nan 0.000 0.446 177 R N -0.517 120.007 120.500 0.039 0.000 2.090 177 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 177 R C 1.770 178.119 176.300 0.082 0.000 1.110 177 R CA 1.232 57.356 56.100 0.040 0.000 0.973 177 R CB -0.173 30.144 30.300 0.028 0.000 0.869 177 R HN 0.465 nan 8.270 nan 0.000 0.440 178 E N 0.645 120.909 120.200 0.108 0.000 2.158 178 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 178 E C 1.864 178.588 176.600 0.207 0.000 0.982 178 E CA 0.992 57.480 56.400 0.146 0.000 0.823 178 E CB -0.050 29.719 29.700 0.115 0.000 0.766 178 E HN 0.305 nan 8.360 nan 0.000 0.468 179 A N 1.143 124.038 122.820 0.124 0.000 2.014 179 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 179 A C 2.414 180.116 177.584 0.197 0.000 1.163 179 A CA 1.401 53.511 52.037 0.122 0.000 0.652 179 A CB -0.814 18.204 19.000 0.030 0.000 0.808 179 A HN 0.304 nan 8.150 nan 0.000 0.449 180 G N 0.047 108.926 108.800 0.131 0.000 2.448 180 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 180 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 180 G C 1.494 176.441 174.900 0.079 0.000 1.127 180 G CA 0.916 46.069 45.100 0.087 0.000 0.766 180 G HN 0.588 nan 8.290 nan 0.000 0.552 181 K N -0.700 119.757 120.400 0.095 0.000 2.442 181 K HA -0.037 4.283 4.320 -0.000 0.000 0.198 181 K C 0.969 177.419 176.600 -0.250 0.000 1.044 181 K CA 0.693 56.940 56.287 -0.068 0.000 0.948 181 K CB -0.081 32.353 32.500 -0.110 0.000 0.762 181 K HN 0.530 nan 8.250 nan 0.000 0.472 182 Y N -0.978 119.319 120.300 -0.004 0.000 2.500 182 Y HA 0.220 4.771 4.550 0.000 0.000 0.246 182 Y C 1.285 177.181 175.900 -0.007 0.000 1.146 182 Y CA -0.063 58.033 58.100 -0.006 0.000 1.230 182 Y CB 1.143 39.598 38.460 -0.008 0.000 1.214 182 Y HN 0.126 nan 8.280 nan 0.000 0.526 183 G N 0.730 109.598 108.800 0.113 0.000 2.143 183 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 183 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 183 G C -0.292 174.649 174.900 0.068 0.000 0.991 183 G CA 0.301 45.441 45.100 0.066 0.000 0.689 183 G HN 0.133 nan 8.290 nan 0.000 0.522 184 V N 0.428 120.398 119.914 0.094 0.000 2.547 184 V HA 0.612 4.732 4.120 -0.000 0.000 0.299 184 V C 0.804 176.926 176.094 0.047 0.000 1.040 184 V CA -0.848 61.486 62.300 0.057 0.000 0.913 184 V CB 1.620 33.462 31.823 0.032 0.000 0.992 184 V HN 0.389 nan 8.190 nan 0.000 0.449 185 R N 1.950 122.471 120.500 0.036 0.000 2.428 185 R HA 0.635 4.975 4.340 -0.000 0.000 0.294 185 R C -0.347 175.983 176.300 0.050 0.000 1.000 185 R CA -0.246 55.878 56.100 0.040 0.000 0.960 185 R CB 1.612 31.933 30.300 0.035 0.000 1.076 185 R HN 0.674 nan 8.270 nan 0.000 0.475 186 S N 2.016 117.756 115.700 0.068 0.000 2.519 186 S HA 0.487 4.957 4.470 -0.000 0.000 0.309 186 S C -1.088 173.576 174.600 0.107 0.000 1.100 186 S CA -0.746 57.526 58.200 0.120 0.000 1.059 186 S CB 0.547 63.839 63.200 0.153 0.000 1.008 186 S HN 0.581 nan 8.310 nan 0.000 0.478 187 N N 2.455 121.222 118.700 0.111 0.000 2.610 187 N HA 0.556 5.295 4.740 -0.000 0.000 0.264 187 N C -2.034 173.470 175.510 -0.009 0.000 1.348 187 N CA -0.568 52.503 53.050 0.035 0.000 0.819 187 N CB 1.535 40.040 38.487 0.030 0.000 1.521 187 N HN 0.433 nan 8.380 nan 0.000 0.497 188 L N 0.908 122.081 121.223 -0.082 0.000 2.365 188 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 188 L C -0.745 176.039 176.870 -0.143 0.000 1.000 188 L CA -0.792 53.963 54.840 -0.142 0.000 0.819 188 L CB 1.966 43.898 42.059 -0.212 0.000 1.284 188 L HN 0.281 nan 8.230 nan 0.000 0.418 189 V N 3.654 123.506 119.914 -0.104 0.000 2.311 189 V HA 0.550 4.670 4.120 -0.000 0.000 0.275 189 V C 0.360 176.367 176.094 -0.146 0.000 1.022 189 V CA -0.795 61.439 62.300 -0.109 0.000 0.830 189 V CB 1.185 32.998 31.823 -0.016 0.000 1.012 189 V HN 0.854 nan 8.190 nan 0.000 0.452 190 A N 4.985 127.612 122.820 -0.322 0.000 2.437 190 A HA 0.717 5.037 4.320 -0.000 0.000 0.303 190 A C 0.702 178.204 177.584 -0.138 0.000 1.324 190 A CA 0.084 51.938 52.037 -0.305 0.000 0.983 190 A CB -0.073 18.534 19.000 -0.655 0.000 1.142 190 A HN 1.101 nan 8.150 nan 0.000 0.541 191 A N 2.652 125.461 122.820 -0.018 0.000 2.302 191 A HA 0.699 5.019 4.320 -0.000 0.000 0.285 191 A C 0.952 178.502 177.584 -0.056 0.000 1.105 191 A CA 0.132 52.200 52.037 0.052 0.000 0.816 191 A CB 0.261 19.347 19.000 0.142 0.000 1.067 191 A HN 1.358 nan 8.150 nan 0.000 0.489 192 G N 0.188 108.830 108.800 -0.263 0.000 2.653 192 G HA2 0.485 4.445 3.960 -0.000 0.000 0.265 192 G HA3 0.485 4.445 3.960 -0.000 0.000 0.265 192 G C -2.468 172.241 174.900 -0.318 0.000 1.237 192 G CA -1.127 43.484 45.100 -0.816 0.000 0.946 192 G HN 0.590 nan 8.290 nan 0.000 0.522 193 P HA 0.167 nan 4.420 nan 0.000 0.270 193 P C -0.572 176.790 177.300 0.103 0.000 1.242 193 P CA 0.091 63.067 63.100 -0.207 0.000 0.768 193 P CB 0.785 32.279 31.700 -0.344 0.000 0.820 194 I N 4.682 125.298 120.570 0.076 0.000 2.339 194 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 194 I C 1.279 177.405 176.117 0.014 0.000 0.994 194 I CA -0.875 60.469 61.300 0.073 0.000 1.191 194 I CB 1.059 39.100 38.000 0.067 0.000 1.343 194 I HN 0.160 nan 8.210 nan 0.000 0.458 195 R N 4.570 125.072 120.500 0.004 0.000 3.147 195 R HA 0.031 4.371 4.340 -0.000 0.000 0.230 195 R C 0.131 176.434 176.300 0.006 0.000 1.549 195 R CA 0.174 56.274 56.100 -0.001 0.000 1.025 195 R CB -0.791 29.506 30.300 -0.005 0.000 1.180 195 R HN 0.560 nan 8.270 nan 0.000 0.575 218 L N 0.671 121.954 121.223 0.101 0.000 2.191 218 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 218 L C 1.974 178.982 176.870 0.230 0.000 1.103 218 L CA 1.935 56.869 54.840 0.157 0.000 0.769 218 L CB 0.025 42.163 42.059 0.132 0.000 0.908 218 L HN 0.399 nan 8.230 nan 0.000 0.438 219 E N -1.102 119.199 120.200 0.167 0.000 2.140 219 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 219 E C 1.816 178.557 176.600 0.234 0.000 0.973 219 E CA 0.386 56.903 56.400 0.195 0.000 0.829 219 E CB -0.167 29.605 29.700 0.121 0.000 0.781 219 E HN 0.414 nan 8.360 nan 0.000 0.466 220 E N 1.070 121.367 120.200 0.163 0.000 2.118 220 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 220 E C 2.124 178.809 176.600 0.140 0.000 0.992 220 E CA 1.247 57.729 56.400 0.136 0.000 0.804 220 E CB -0.181 29.573 29.700 0.090 0.000 0.741 220 E HN 0.327 nan 8.360 nan 0.000 0.458 221 G N 0.499 109.382 108.800 0.138 0.000 2.421 221 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 221 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 221 G C 1.222 176.173 174.900 0.086 0.000 1.143 221 G CA 0.171 45.322 45.100 0.085 0.000 0.784 221 G HN 0.340 nan 8.290 nan 0.000 0.541 222 W N 1.475 122.778 121.300 0.005 0.000 2.354 222 W HA -0.109 4.551 4.660 -0.000 0.000 0.315 222 W C 2.054 178.591 176.519 0.030 0.000 1.206 222 W CA 1.868 59.190 57.345 -0.039 0.000 1.290 222 W CB -0.278 29.128 29.460 -0.089 0.000 1.152 222 W HN 0.333 nan 8.180 nan 0.000 0.489 223 D N -0.230 120.396 120.400 0.376 0.000 2.178 223 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 223 D C 2.095 178.484 176.300 0.148 0.000 0.980 223 D CA 1.610 55.790 54.000 0.301 0.000 0.842 223 D CB -0.317 40.644 40.800 0.269 0.000 0.948 223 D HN 0.207 nan 8.370 nan 0.000 0.472 224 Q N -0.481 119.375 119.800 0.093 0.000 2.016 224 Q HA -0.116 4.223 4.340 -0.000 0.000 0.200 224 Q C 2.410 178.402 176.000 -0.013 0.000 0.978 224 Q CA 1.139 56.963 55.803 0.035 0.000 0.833 224 Q CB 0.016 28.766 28.738 0.021 0.000 0.895 224 Q HN 0.165 nan 8.270 nan 0.000 0.427 225 R N 0.386 120.843 120.500 -0.070 0.000 2.080 225 R HA -0.048 4.292 4.340 -0.000 0.000 0.236 225 R C 0.415 176.640 176.300 -0.125 0.000 1.137 225 R CA 0.890 56.901 56.100 -0.149 0.000 0.943 225 R CB -0.404 29.719 30.300 -0.294 0.000 0.846 225 R HN 0.174 nan 8.270 nan 0.000 0.431 226 A N 1.696 124.456 122.820 -0.100 0.000 2.532 226 A HA 0.036 4.356 4.320 -0.000 0.000 0.269 226 A C -1.787 175.815 177.584 0.031 0.000 1.079 226 A CA -0.857 51.174 52.037 -0.011 0.000 0.800 226 A CB -0.064 19.026 19.000 0.150 0.000 1.000 226 A HN 0.205 nan 8.150 nan 0.000 0.522 227 P HA -0.225 nan 4.420 nan 0.000 0.216 227 P C 1.280 178.604 177.300 0.040 0.000 1.153 227 P CA 1.834 64.939 63.100 0.007 0.000 0.858 227 P CB -0.109 31.585 31.700 -0.010 0.000 0.789 228 I N -5.490 115.121 120.570 0.069 0.000 3.251 228 I HA 0.325 4.494 4.170 -0.000 0.000 0.277 228 I C 1.043 177.230 176.117 0.117 0.000 1.268 228 I CA 0.406 61.757 61.300 0.085 0.000 1.449 228 I CB -0.898 37.158 38.000 0.094 0.000 1.083 228 I HN 0.008 nan 8.210 nan 0.000 0.464 229 G N 0.722 109.620 108.800 0.163 0.000 2.655 229 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.680 229 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.680 229 G C -1.439 173.685 174.900 0.373 0.000 1.302 229 G CA -0.193 45.034 45.100 0.211 0.000 0.872 229 G HN 0.467 nan 8.290 nan 0.000 0.540 230 W N 1.632 123.000 121.300 0.113 0.000 2.934 230 W HA 0.475 5.135 4.660 -0.000 0.000 0.333 230 W C -0.804 175.767 176.519 0.086 0.000 1.035 230 W CA -0.879 56.549 57.345 0.138 0.000 1.256 230 W CB 1.748 31.374 29.460 0.276 0.000 1.306 230 W HN 0.669 nan 8.180 nan 0.000 0.430 231 N N 6.250 124.619 118.700 -0.551 0.000 2.469 231 N HA 0.036 4.776 4.740 -0.000 0.000 0.239 231 N C 1.058 176.182 175.510 -0.645 0.000 1.053 231 N CA -0.057 52.727 53.050 -0.443 0.000 0.937 231 N CB 0.743 39.044 38.487 -0.309 0.000 1.163 231 N HN 0.473 nan 8.380 nan 0.000 0.509 232 M N 2.043 121.457 119.600 -0.311 0.000 2.639 232 M HA 0.110 4.590 4.480 -0.000 0.000 0.220 232 M C -0.623 175.613 176.300 -0.108 0.000 1.155 232 M CA 0.825 56.052 55.300 -0.123 0.000 1.003 232 M CB -0.348 32.332 32.600 0.132 0.000 1.725 232 M HN 0.269 nan 8.290 nan 0.000 0.489 233 K N -0.044 120.260 120.400 -0.161 0.000 2.402 233 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 233 K C -0.555 175.953 176.600 -0.153 0.000 1.056 233 K CA -0.059 56.161 56.287 -0.112 0.000 1.069 233 K CB 0.706 33.163 32.500 -0.071 0.000 0.888 233 K HN 0.164 nan 8.250 nan 0.000 0.546 234 D N 0.625 120.880 120.400 -0.241 0.000 2.461 234 D HA 0.280 4.920 4.640 -0.000 0.000 0.240 234 D C 0.285 176.401 176.300 -0.306 0.000 1.094 234 D CA -0.425 53.424 54.000 -0.251 0.000 0.868 234 D CB 1.461 42.116 40.800 -0.242 0.000 1.062 234 D HN 0.112 nan 8.370 nan 0.000 0.530 235 A N 2.806 125.412 122.820 -0.356 0.000 2.208 235 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 235 A C 1.905 179.348 177.584 -0.236 0.000 1.161 235 A CA 0.775 52.597 52.037 -0.358 0.000 0.782 235 A CB -0.334 18.274 19.000 -0.654 0.000 0.816 235 A HN 0.590 nan 8.150 nan 0.000 0.477 236 T N 1.652 116.092 114.554 -0.190 0.000 2.570 236 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 236 T C -0.157 174.521 174.700 -0.037 0.000 1.071 236 T CA 2.110 64.171 62.100 -0.066 0.000 1.172 236 T CB -1.437 67.405 68.868 -0.043 0.000 0.864 236 T HN 0.404 nan 8.240 nan 0.000 0.421 237 P HA -0.019 nan 4.420 nan 0.000 0.218 237 P C 1.637 178.976 177.300 0.065 0.000 1.148 237 P CA 0.523 63.624 63.100 0.001 0.000 0.822 237 P CB -0.257 31.428 31.700 -0.025 0.000 0.784 238 V N 0.446 120.406 119.914 0.076 0.000 2.261 238 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 238 V C 2.511 178.655 176.094 0.083 0.000 1.047 238 V CA 2.346 64.717 62.300 0.119 0.000 1.015 238 V CB -1.757 30.146 31.823 0.134 0.000 0.642 238 V HN 0.104 nan 8.190 nan 0.000 0.446 239 A N -0.556 122.302 122.820 0.064 0.000 2.024 239 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 239 A C 2.272 179.888 177.584 0.053 0.000 1.164 239 A CA 1.967 54.043 52.037 0.065 0.000 0.643 239 A CB -0.424 18.622 19.000 0.077 0.000 0.806 239 A HN 0.581 nan 8.150 nan 0.000 0.451 240 K N -1.053 119.375 120.400 0.047 0.000 2.062 240 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 240 K C 2.023 178.655 176.600 0.052 0.000 1.051 240 K CA 1.606 57.917 56.287 0.041 0.000 0.941 240 K CB -0.417 32.101 32.500 0.030 0.000 0.719 240 K HN 0.451 nan 8.250 nan 0.000 0.440 241 T N 1.406 115.998 114.554 0.064 0.000 2.803 241 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 241 T C 2.010 176.749 174.700 0.065 0.000 1.052 241 T CA 1.095 63.237 62.100 0.070 0.000 1.136 241 T CB -0.205 68.713 68.868 0.084 0.000 0.864 241 T HN -0.050 nan 8.240 nan 0.000 0.467 242 V N 0.902 120.855 119.914 0.065 0.000 2.307 242 V HA -0.193 3.926 4.120 -0.000 0.000 0.245 242 V C 2.806 178.939 176.094 0.066 0.000 1.045 242 V CA 1.440 63.779 62.300 0.064 0.000 1.024 242 V CB -0.788 31.075 31.823 0.067 0.000 0.651 242 V HN 0.596 nan 8.190 nan 0.000 0.449 243 C N 0.357 119.694 119.300 0.062 0.000 2.435 243 C HA 0.024 4.484 4.460 -0.000 0.000 0.279 243 C C 3.089 178.131 174.990 0.086 0.000 1.321 243 C CA 0.353 59.410 59.018 0.065 0.000 1.752 243 C CB -1.414 26.357 27.740 0.052 0.000 1.959 243 C HN 0.617 nan 8.230 nan 0.000 0.500 244 A N 0.597 123.468 122.820 0.086 0.000 1.908 244 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 244 A C 2.063 179.722 177.584 0.125 0.000 1.181 244 A CA 1.501 53.607 52.037 0.114 0.000 0.627 244 A CB -0.512 18.543 19.000 0.092 0.000 0.818 244 A HN 0.484 nan 8.150 nan 0.000 0.445 245 L N -0.779 120.500 121.223 0.093 0.000 2.156 245 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 245 L C 2.302 179.216 176.870 0.074 0.000 1.095 245 L CA 1.242 56.130 54.840 0.081 0.000 0.770 245 L CB -1.176 40.923 42.059 0.066 0.000 0.914 245 L HN 0.397 nan 8.230 nan 0.000 0.439 246 L N -0.674 120.594 121.223 0.075 0.000 2.395 246 L HA -0.052 4.288 4.340 -0.000 0.000 0.218 246 L C 1.712 178.624 176.870 0.071 0.000 1.130 246 L CA -0.004 54.874 54.840 0.064 0.000 0.826 246 L CB -0.282 41.812 42.059 0.059 0.000 0.941 246 L HN 0.279 nan 8.230 nan 0.000 0.451 247 S N -1.374 114.390 115.700 0.107 0.000 2.641 247 S HA 0.043 4.513 4.470 -0.000 0.000 0.261 247 S C 0.528 175.164 174.600 0.060 0.000 1.257 247 S CA -0.588 57.697 58.200 0.142 0.000 0.983 247 S CB 0.735 64.126 63.200 0.319 0.000 0.990 247 S HN 0.108 nan 8.310 nan 0.000 0.572 248 D N -0.238 120.124 120.400 -0.063 0.000 2.460 248 D HA 0.170 4.810 4.640 -0.000 0.000 0.229 248 D C -0.421 175.622 176.300 -0.428 0.000 1.170 248 D CA 0.216 54.067 54.000 -0.248 0.000 0.827 248 D CB -0.151 40.446 40.800 -0.339 0.000 0.973 248 D HN 0.670 nan 8.370 nan 0.000 0.496 249 W N 0.044 121.355 121.300 0.018 0.000 3.127 249 W HA 0.293 4.953 4.660 0.000 0.000 0.344 249 W C 0.687 177.218 176.519 0.020 0.000 1.151 249 W CA -0.171 57.185 57.345 0.018 0.000 1.765 249 W CB 0.843 30.314 29.460 0.018 0.000 1.085 249 W HN -0.155 nan 8.180 nan 0.000 0.596 250 L N 1.789 123.112 121.223 0.167 0.000 2.732 250 L HA 0.279 4.619 4.340 -0.000 0.000 0.246 250 L C -1.807 175.094 176.870 0.051 0.000 1.407 250 L CA -1.143 53.762 54.840 0.109 0.000 0.861 250 L CB 0.978 43.100 42.059 0.106 0.000 1.161 250 L HN -0.249 nan 8.230 nan 0.000 0.510 251 P HA 0.065 nan 4.420 nan 0.000 0.245 251 P C 0.920 178.222 177.300 0.002 0.000 1.206 251 P CA 0.353 63.446 63.100 -0.011 0.000 0.781 251 P CB 0.551 32.218 31.700 -0.055 0.000 0.994 252 A N -1.136 121.694 122.820 0.016 0.000 2.594 252 A HA 0.332 4.652 4.320 -0.000 0.000 0.287 252 A C 0.449 178.047 177.584 0.023 0.000 1.227 252 A CA 0.091 52.137 52.037 0.016 0.000 0.952 252 A CB -0.304 18.706 19.000 0.017 0.000 1.161 252 A HN 0.130 nan 8.150 nan 0.000 0.524 253 T N -0.492 114.079 114.554 0.028 0.000 2.847 253 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 253 T C -0.722 173.995 174.700 0.029 0.000 0.998 253 T CA 0.075 62.193 62.100 0.030 0.000 0.967 253 T CB 1.189 70.080 68.868 0.040 0.000 0.954 253 T HN 0.249 nan 8.240 nan 0.000 0.441 254 T N 2.169 116.737 114.554 0.023 0.000 2.883 254 T HA 0.602 4.952 4.350 -0.000 0.000 0.301 254 T C 0.927 175.636 174.700 0.015 0.000 1.158 254 T CA 0.718 62.833 62.100 0.025 0.000 1.007 254 T CB 0.882 69.765 68.868 0.026 0.000 1.186 254 T HN 1.727 nan 8.240 nan 0.000 0.499 255 G N 2.325 111.136 108.800 0.020 0.000 2.203 255 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.263 255 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.263 255 G C -0.176 174.718 174.900 -0.010 0.000 1.012 255 G CA 0.711 45.811 45.100 0.001 0.000 0.749 255 G HN 0.838 nan 8.290 nan 0.000 0.512 256 D N -0.878 119.517 120.400 -0.007 0.000 2.493 256 D HA 0.699 5.339 4.640 -0.000 0.000 0.239 256 D C -0.053 176.220 176.300 -0.045 0.000 1.049 256 D CA -0.650 53.345 54.000 -0.009 0.000 1.008 256 D CB 1.459 42.267 40.800 0.013 0.000 1.398 256 D HN 0.108 nan 8.370 nan 0.000 0.513 257 I N 2.089 122.625 120.570 -0.056 0.000 2.410 257 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 257 I C -0.564 175.443 176.117 -0.183 0.000 1.009 257 I CA -0.697 60.483 61.300 -0.200 0.000 1.111 257 I CB 1.517 39.344 38.000 -0.288 0.000 1.262 257 I HN 0.146 nan 8.210 nan 0.000 0.443 258 I N 6.490 126.941 120.570 -0.198 0.000 2.353 258 I HA 0.232 4.402 4.170 -0.000 0.000 0.293 258 I C -0.678 175.307 176.117 -0.221 0.000 0.992 258 I CA -0.279 60.979 61.300 -0.070 0.000 1.268 258 I CB 0.536 38.542 38.000 0.011 0.000 1.387 258 I HN 0.270 nan 8.210 nan 0.000 0.478 259 Y N 4.920 125.185 120.300 -0.057 0.000 2.404 259 Y HA 0.563 5.113 4.550 -0.000 0.000 0.344 259 Y C 0.570 176.473 175.900 0.005 0.000 0.970 259 Y CA -0.894 57.140 58.100 -0.110 0.000 1.180 259 Y CB 1.125 39.383 38.460 -0.336 0.000 1.138 259 Y HN 0.624 nan 8.280 nan 0.000 0.510 260 A N 3.233 126.120 122.820 0.110 0.000 3.094 260 A HA 0.296 4.616 4.320 -0.000 0.000 0.288 260 A C 0.178 177.870 177.584 0.180 0.000 1.519 260 A CA -0.337 51.818 52.037 0.198 0.000 1.227 260 A CB -0.581 18.538 19.000 0.198 0.000 1.175 260 A HN 0.757 nan 8.150 nan 0.000 0.568 261 D N 0.316 120.769 120.400 0.088 0.000 2.651 261 D HA 0.174 4.814 4.640 -0.000 0.000 0.280 261 D C 0.822 177.066 176.300 -0.094 0.000 1.496 261 D CA 0.431 54.283 54.000 -0.246 0.000 0.792 261 D CB -0.541 40.311 40.800 0.087 0.000 1.144 261 D HN 0.939 nan 8.370 nan 0.000 0.470 262 G N 0.594 109.564 108.800 0.283 0.000 2.187 262 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.261 262 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.261 262 G C 1.264 176.251 174.900 0.144 0.000 1.000 262 G CA 0.680 46.002 45.100 0.371 0.000 0.718 262 G HN 1.459 nan 8.290 nan 0.000 0.519 263 G N -1.392 107.463 108.800 0.091 0.000 2.168 263 G HA2 0.061 4.021 3.960 -0.000 0.000 0.257 263 G HA3 0.061 4.021 3.960 -0.000 0.000 0.257 263 G C 1.496 176.307 174.900 -0.148 0.000 0.997 263 G CA 1.305 46.404 45.100 -0.001 0.000 0.708 263 G HN 2.090 nan 8.290 nan 0.000 0.520 264 A N 0.078 122.750 122.820 -0.247 0.000 1.969 264 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 264 A C 1.782 179.047 177.584 -0.531 0.000 1.169 264 A CA 2.150 53.871 52.037 -0.526 0.000 0.635 264 A CB -0.608 17.714 19.000 -1.129 0.000 0.810 264 A HN 1.531 nan 8.150 nan 0.000 0.445 265 H N -1.149 117.598 119.070 -0.540 0.000 2.524 265 H HA 0.004 4.559 4.556 -0.000 0.000 0.282 265 H C 1.602 176.708 175.328 -0.370 0.000 1.016 265 H CA 1.588 57.349 56.048 -0.479 0.000 1.270 265 H CB -0.472 29.004 29.762 -0.477 0.000 1.394 265 H HN 0.401 nan 8.280 nan 0.000 0.568 266 T N -2.314 111.785 114.554 -0.758 0.000 3.129 266 T HA 0.077 4.427 4.350 -0.000 0.000 0.251 266 T C 0.412 174.894 174.700 -0.363 0.000 1.117 266 T CA -0.405 61.312 62.100 -0.639 0.000 1.034 266 T CB 0.095 68.654 68.868 -0.514 0.000 0.968 266 T HN 0.290 nan 8.240 nan 0.000 0.526 267 Q N 0.106 119.715 119.800 -0.318 0.000 2.375 267 Q HA 0.501 4.841 4.340 -0.000 0.000 0.271 267 Q C 0.091 175.963 176.000 -0.214 0.000 1.074 267 Q CA -0.749 54.916 55.803 -0.229 0.000 0.808 267 Q CB 2.487 31.105 28.738 -0.199 0.000 1.327 267 Q HN 0.135 nan 8.270 nan 0.000 0.441 268 L N 1.111 122.236 121.223 -0.163 0.000 2.121 268 L HA 0.197 4.537 4.340 -0.000 0.000 0.200 268 L C 0.428 177.224 176.870 -0.123 0.000 1.077 268 L CA 1.452 56.208 54.840 -0.140 0.000 0.766 268 L CB 0.149 42.141 42.059 -0.111 0.000 0.931 268 L HN 0.468 nan 8.230 nan 0.000 0.452 269 L N 0.000 121.162 121.223 -0.101 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 269 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502