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 3obi_1_D DATA FIRST_RESID 3 DATA SEQUENCE HHQYVLTLSC PDRAGIVSAV STFLFENGQN ILDAQQYNDT ESGHFFXRVV DATA SEQUENCE FNAAAKVIPL ASLRTGFGVI AAKFTXGWHX RDRETRRKVX LLVSQSDHCL DATA SEQUENCE ADILYRWRVG DLHXIPTAIV SNHPRETFSG FDFGDIPFYH FPVNKDTRRQ DATA SEQUENCE QEAAITALIA QTHTDLVVLA RYXQILSDEX SARLAGRCIN IHHSFLPGFK DATA SEQUENCE GAKPYHQAFD RGVKLIGATA HYVTSALDEG PIIDQDVERI SHRDTPADLV DATA SEQUENCE RKGRDIERRV LSRALHYHLD DRVILNGRKT VVFT 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.137 175.328 -0.318 0.000 0.993 3 H CA 0.000 55.880 56.048 -0.280 0.000 1.023 3 H CB 0.000 29.685 29.762 -0.128 0.000 1.292 4 H N 2.435 121.303 119.070 -0.336 0.000 2.707 4 H HA 0.280 4.836 4.556 -0.000 0.000 0.359 4 H C 0.108 175.084 175.328 -0.587 0.000 1.113 4 H CA 0.081 55.854 56.048 -0.458 0.000 1.422 4 H CB 0.938 30.348 29.762 -0.586 0.000 1.443 4 H HN 0.476 nan 8.280 nan 0.000 0.591 5 Q N 1.807 121.337 119.800 -0.449 0.000 2.312 5 Q HA 0.336 4.676 4.340 -0.000 0.000 0.263 5 Q C -1.140 174.427 176.000 -0.722 0.000 0.995 5 Q CA -0.708 54.823 55.803 -0.454 0.000 0.853 5 Q CB 1.730 30.334 28.738 -0.224 0.000 1.300 5 Q HN 0.555 nan 8.270 nan 0.000 0.448 6 Y N -0.183 119.801 120.300 -0.527 0.000 2.549 6 Y HA 0.632 5.182 4.550 -0.000 0.000 0.339 6 Y C -0.381 175.147 175.900 -0.619 0.000 1.053 6 Y CA -1.032 56.676 58.100 -0.655 0.000 1.105 6 Y CB 1.742 39.587 38.460 -1.025 0.000 1.258 6 Y HN 0.346 nan 8.280 nan 0.000 0.478 7 V N 3.931 123.757 119.914 -0.148 0.000 2.638 7 V HA 0.659 4.779 4.120 -0.000 0.000 0.306 7 V C -1.839 174.317 176.094 0.104 0.000 1.052 7 V CA -0.777 61.519 62.300 -0.007 0.000 0.885 7 V CB 1.777 33.612 31.823 0.021 0.000 0.999 7 V HN 0.644 nan 8.190 nan 0.000 0.424 8 L N 6.550 127.891 121.223 0.197 0.000 2.341 8 L HA 0.948 5.288 4.340 -0.000 0.000 0.278 8 L C -0.112 176.857 176.870 0.164 0.000 1.005 8 L CA 0.398 55.339 54.840 0.168 0.000 0.818 8 L CB 2.180 44.299 42.059 0.101 0.000 1.259 8 L HN 0.906 nan 8.230 nan 0.000 0.418 9 T N 3.177 117.854 114.554 0.206 0.000 2.893 9 T HA 0.846 5.195 4.350 -0.000 0.000 0.291 9 T C -0.757 174.116 174.700 0.289 0.000 1.028 9 T CA -0.693 61.551 62.100 0.242 0.000 0.995 9 T CB 1.632 70.641 68.868 0.236 0.000 1.051 9 T HN 0.925 nan 8.240 nan 0.000 0.470 10 L N -1.091 120.307 121.223 0.291 0.000 2.710 10 L HA 0.940 5.280 4.340 -0.000 0.000 0.260 10 L C -0.809 176.184 176.870 0.206 0.000 0.993 10 L CA -0.905 54.111 54.840 0.293 0.000 0.877 10 L CB 1.797 44.043 42.059 0.311 0.000 1.461 10 L HN 0.990 nan 8.230 nan 0.000 0.413 11 S N 0.152 115.922 115.700 0.116 0.000 2.569 11 S HA 1.000 5.470 4.470 -0.000 0.000 0.280 11 S C -0.435 174.148 174.600 -0.029 0.000 1.111 11 S CA -0.104 58.008 58.200 -0.147 0.000 0.887 11 S CB 1.348 64.386 63.200 -0.270 0.000 1.095 11 S HN 2.153 nan 8.310 nan 0.000 0.476 12 C N -1.658 117.610 119.300 -0.054 0.000 3.275 12 C HA 0.765 5.225 4.460 -0.000 0.000 0.340 12 C C -3.355 171.715 174.990 0.133 0.000 1.366 12 C CA -1.643 57.432 59.018 0.094 0.000 1.227 12 C CB 0.268 28.079 27.740 0.119 0.000 1.512 12 C HN 0.662 nan 8.230 nan 0.000 0.461 13 P HA 0.211 nan 4.420 nan 0.000 0.266 13 P C -0.619 176.667 177.300 -0.024 0.000 1.195 13 P CA 0.676 63.741 63.100 -0.058 0.000 0.768 13 P CB 0.355 32.029 31.700 -0.044 0.000 0.838 14 D N 2.241 122.597 120.400 -0.074 0.000 2.424 14 D HA 0.226 4.866 4.640 -0.000 0.000 0.244 14 D C 0.002 176.274 176.300 -0.047 0.000 1.134 14 D CA 0.452 54.435 54.000 -0.028 0.000 0.881 14 D CB 0.390 41.190 40.800 0.001 0.000 1.191 14 D HN 0.187 nan 8.370 nan 0.000 0.445 15 R N 1.959 122.415 120.500 -0.075 0.000 2.664 15 R HA 0.598 4.938 4.340 -0.000 0.000 0.266 15 R C -1.559 174.688 176.300 -0.088 0.000 1.046 15 R CA -0.869 55.213 56.100 -0.029 0.000 0.885 15 R CB 0.936 31.287 30.300 0.084 0.000 1.254 15 R HN 0.448 nan 8.270 nan 0.000 0.465 16 A N 0.813 123.602 122.820 -0.052 0.000 2.407 16 A HA 0.492 4.812 4.320 -0.000 0.000 0.248 16 A C 1.059 178.622 177.584 -0.035 0.000 1.082 16 A CA 0.699 52.690 52.037 -0.077 0.000 0.785 16 A CB 0.140 19.113 19.000 -0.045 0.000 1.020 16 A HN 1.460 nan 8.150 nan 0.000 0.489 17 G N 0.844 109.586 108.800 -0.097 0.000 2.136 17 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 17 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 17 G C 0.665 175.458 174.900 -0.177 0.000 0.989 17 G CA 0.516 45.580 45.100 -0.060 0.000 0.682 17 G HN 0.662 nan 8.290 nan 0.000 0.522 18 I N -0.082 120.241 120.570 -0.411 0.000 2.163 18 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 18 I C 2.760 178.629 176.117 -0.415 0.000 1.081 18 I CA 1.547 62.416 61.300 -0.718 0.000 1.353 18 I CB -0.472 37.070 38.000 -0.763 0.000 1.054 18 I HN 0.165 nan 8.210 nan 0.000 0.407 19 V N -0.045 119.710 119.914 -0.265 0.000 2.332 19 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 19 V C 2.605 178.661 176.094 -0.062 0.000 1.055 19 V CA 2.204 64.461 62.300 -0.072 0.000 1.038 19 V CB -0.735 31.096 31.823 0.014 0.000 0.651 19 V HN 0.465 nan 8.190 nan 0.000 0.450 20 S N -0.128 115.525 115.700 -0.078 0.000 2.359 20 S HA -0.234 4.235 4.470 -0.000 0.000 0.224 20 S C 2.135 176.728 174.600 -0.012 0.000 1.035 20 S CA 1.837 60.018 58.200 -0.032 0.000 1.018 20 S CB -0.361 62.827 63.200 -0.020 0.000 0.876 20 S HN 0.634 nan 8.310 nan 0.000 0.448 21 A N 0.641 123.421 122.820 -0.067 0.000 1.877 21 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 21 A C 2.370 179.959 177.584 0.010 0.000 1.186 21 A CA 1.821 53.836 52.037 -0.036 0.000 0.620 21 A CB -1.061 17.864 19.000 -0.124 0.000 0.822 21 A HN 0.455 nan 8.150 nan 0.000 0.443 22 V N 0.960 120.860 119.914 -0.024 0.000 2.307 22 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 22 V C 3.031 179.215 176.094 0.151 0.000 1.045 22 V CA 2.433 64.811 62.300 0.129 0.000 1.024 22 V CB -0.973 30.916 31.823 0.110 0.000 0.651 22 V HN 0.802 nan 8.190 nan 0.000 0.449 23 S N -0.567 115.179 115.700 0.076 0.000 2.383 23 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 23 S C 1.935 176.603 174.600 0.113 0.000 1.026 23 S CA 1.827 60.065 58.200 0.063 0.000 0.981 23 S CB -0.842 62.372 63.200 0.022 0.000 0.818 23 S HN 0.556 nan 8.310 nan 0.000 0.472 24 T N 1.840 116.472 114.554 0.130 0.000 2.788 24 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 24 T C 1.253 176.055 174.700 0.170 0.000 1.044 24 T CA 1.418 63.630 62.100 0.187 0.000 1.139 24 T CB -0.596 68.360 68.868 0.146 0.000 0.867 24 T HN 0.498 nan 8.240 nan 0.000 0.454 25 F N 1.794 121.762 119.950 0.030 0.000 2.095 25 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 25 F C 1.872 177.649 175.800 -0.039 0.000 1.104 25 F CA 1.238 59.238 58.000 -0.001 0.000 1.232 25 F CB -0.452 38.566 39.000 0.031 0.000 0.987 25 F HN 0.048 nan 8.300 nan 0.000 0.475 26 L N -0.990 120.179 121.223 -0.090 0.000 2.046 26 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 26 L C 2.439 179.218 176.870 -0.152 0.000 1.077 26 L CA 1.353 56.028 54.840 -0.275 0.000 0.747 26 L CB -1.024 40.867 42.059 -0.279 0.000 0.896 26 L HN 0.246 nan 8.230 nan 0.000 0.432 27 F N 1.433 121.285 119.950 -0.164 0.000 2.069 27 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 27 F C 2.416 178.135 175.800 -0.134 0.000 1.113 27 F CA 1.746 59.679 58.000 -0.112 0.000 1.214 27 F CB -0.390 38.572 39.000 -0.064 0.000 0.978 27 F HN 0.068 nan 8.300 nan 0.000 0.474 28 E N -0.355 119.614 120.200 -0.385 0.000 2.204 28 E HA -0.174 4.175 4.350 -0.000 0.000 0.195 28 E C 1.047 177.403 176.600 -0.407 0.000 0.990 28 E CA 0.895 57.012 56.400 -0.472 0.000 0.821 28 E CB -0.316 29.214 29.700 -0.284 0.000 0.750 28 E HN 0.520 nan 8.360 nan 0.000 0.477 29 N N 0.176 118.606 118.700 -0.450 0.000 2.322 29 N HA 0.025 4.765 4.740 -0.000 0.000 0.216 29 N C 0.466 175.827 175.510 -0.248 0.000 1.144 29 N CA 0.528 53.331 53.050 -0.410 0.000 0.830 29 N CB 1.160 39.246 38.487 -0.668 0.000 1.034 29 N HN 0.170 nan 8.380 nan 0.000 0.484 30 G N 1.262 109.937 108.800 -0.208 0.000 2.225 30 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 30 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 30 G C 0.041 174.945 174.900 0.007 0.000 1.024 30 G CA 0.315 45.361 45.100 -0.090 0.000 0.784 30 G HN 0.265 nan 8.290 nan 0.000 0.507 31 Q N -0.696 119.103 119.800 -0.000 0.000 2.215 31 Q HA 0.598 4.938 4.340 -0.000 0.000 0.256 31 Q C -0.238 175.842 176.000 0.133 0.000 0.972 31 Q CA -0.898 54.965 55.803 0.100 0.000 0.889 31 Q CB 1.549 30.297 28.738 0.016 0.000 1.281 31 Q HN 0.296 nan 8.270 nan 0.000 0.456 32 N N 0.398 119.221 118.700 0.205 0.000 2.346 32 N HA 0.398 5.138 4.740 -0.000 0.000 0.289 32 N C -1.195 174.438 175.510 0.205 0.000 1.027 32 N CA -0.398 52.756 53.050 0.172 0.000 0.864 32 N CB 1.013 39.593 38.487 0.155 0.000 1.370 32 N HN 0.471 nan 8.380 nan 0.000 0.481 33 I N 4.210 124.866 120.570 0.144 0.000 2.471 33 I HA 0.066 4.236 4.170 -0.000 0.000 0.286 33 I C 1.120 177.309 176.117 0.119 0.000 1.079 33 I CA -0.108 61.283 61.300 0.151 0.000 1.398 33 I CB 0.806 38.858 38.000 0.087 0.000 1.403 33 I HN 0.537 nan 8.210 nan 0.000 0.530 34 L N 4.700 126.000 121.223 0.129 0.000 2.269 34 L HA 0.180 4.520 4.340 -0.000 0.000 0.200 34 L C 0.291 177.193 176.870 0.055 0.000 1.069 34 L CA 0.577 55.467 54.840 0.082 0.000 0.804 34 L CB 0.016 42.120 42.059 0.075 0.000 0.987 34 L HN 0.710 nan 8.230 nan 0.000 0.468 35 D N -0.746 119.687 120.400 0.056 0.000 2.717 35 D HA 0.531 5.171 4.640 -0.000 0.000 0.223 35 D C -1.377 174.931 176.300 0.014 0.000 1.240 35 D CA -0.372 53.644 54.000 0.026 0.000 0.801 35 D CB 2.754 43.563 40.800 0.014 0.000 1.556 35 D HN -0.032 nan 8.370 nan 0.000 0.462 36 A N 1.145 123.949 122.820 -0.026 0.000 2.594 36 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 36 A C -1.698 175.790 177.584 -0.159 0.000 1.071 36 A CA -0.757 51.237 52.037 -0.071 0.000 0.685 36 A CB 2.124 21.113 19.000 -0.019 0.000 1.285 36 A HN 0.418 nan 8.150 nan 0.000 0.405 37 Q N 0.123 119.730 119.800 -0.321 0.000 2.331 37 Q HA 0.670 5.010 4.340 -0.000 0.000 0.272 37 Q C -1.452 174.234 176.000 -0.523 0.000 1.062 37 Q CA -0.298 55.193 55.803 -0.520 0.000 0.806 37 Q CB 2.316 30.429 28.738 -1.042 0.000 1.312 37 Q HN 0.658 nan 8.270 nan 0.000 0.431 38 Q N 1.033 120.689 119.800 -0.240 0.000 2.359 38 Q HA 0.713 5.053 4.340 -0.000 0.000 0.274 38 Q C -1.807 174.215 176.000 0.037 0.000 1.074 38 Q CA -0.813 54.912 55.803 -0.130 0.000 0.810 38 Q CB 2.661 31.392 28.738 -0.012 0.000 1.342 38 Q HN 0.631 nan 8.270 nan 0.000 0.427 39 Y N 1.232 121.413 120.300 -0.197 0.000 2.441 39 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 39 Y C -1.758 174.056 175.900 -0.143 0.000 1.061 39 Y CA -0.930 57.147 58.100 -0.038 0.000 1.032 39 Y CB 1.663 40.206 38.460 0.139 0.000 1.266 39 Y HN 0.676 nan 8.280 nan 0.000 0.441 40 N N 4.684 122.991 118.700 -0.655 0.000 2.469 40 N HA 0.135 4.874 4.740 -0.000 0.000 0.253 40 N C -1.569 173.476 175.510 -0.776 0.000 0.970 40 N CA -0.288 52.561 53.050 -0.334 0.000 0.940 40 N CB 0.934 39.490 38.487 0.116 0.000 1.128 40 N HN 0.766 nan 8.380 nan 0.000 0.503 41 D N 2.558 122.689 120.400 -0.448 0.000 2.402 41 D HA 0.041 4.681 4.640 -0.000 0.000 0.235 41 D C 1.113 177.424 176.300 0.019 0.000 1.226 41 D CA -0.072 53.842 54.000 -0.143 0.000 0.918 41 D CB 0.486 41.467 40.800 0.300 0.000 1.043 41 D HN 0.619 nan 8.370 nan 0.000 0.506 42 T N 0.590 115.139 114.554 -0.008 0.000 3.035 42 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 42 T C 1.511 176.243 174.700 0.053 0.000 1.109 42 T CA 0.655 62.771 62.100 0.027 0.000 1.119 42 T CB 0.181 69.063 68.868 0.023 0.000 0.900 42 T HN 0.258 nan 8.240 nan 0.000 0.503 43 E N 1.901 122.150 120.200 0.082 0.000 2.076 43 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 43 E C 2.370 179.031 176.600 0.102 0.000 0.979 43 E CA 1.232 57.682 56.400 0.085 0.000 0.807 43 E CB -0.047 29.708 29.700 0.091 0.000 0.761 43 E HN 0.710 nan 8.360 nan 0.000 0.454 44 S N -1.545 114.250 115.700 0.158 0.000 2.503 44 S HA 0.180 4.650 4.470 -0.000 0.000 0.217 44 S C 1.488 176.160 174.600 0.120 0.000 0.999 44 S CA 0.368 58.703 58.200 0.226 0.000 0.914 44 S CB 0.500 63.940 63.200 0.401 0.000 0.782 44 S HN 0.390 nan 8.310 nan 0.000 0.520 45 G N 1.005 109.832 108.800 0.044 0.000 2.212 45 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.255 45 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.255 45 G C -0.333 174.382 174.900 -0.308 0.000 1.062 45 G CA 0.157 45.190 45.100 -0.112 0.000 0.815 45 G HN 0.749 nan 8.290 nan 0.000 0.497 46 H N -1.741 117.386 119.070 0.095 0.000 2.622 46 H HA 0.716 5.272 4.556 -0.000 0.000 0.363 46 H C -0.667 174.662 175.328 0.001 0.000 1.151 46 H CA -0.779 55.271 56.048 0.003 0.000 1.184 46 H CB 1.678 31.415 29.762 -0.043 0.000 1.643 46 H HN 0.197 nan 8.280 nan 0.000 0.531 47 F N 2.222 122.035 119.950 -0.227 0.000 2.492 47 F HA 0.558 5.085 4.527 -0.000 0.000 0.327 47 F C -1.438 174.116 175.800 -0.409 0.000 1.079 47 F CA -0.717 57.193 58.000 -0.151 0.000 0.967 47 F CB 0.675 39.626 39.000 -0.082 0.000 1.169 47 F HN 0.407 nan 8.300 nan 0.000 0.472 51 V N 4.346 124.306 119.914 0.077 0.000 2.525 51 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 51 V C -0.385 175.844 176.094 0.226 0.000 1.034 51 V CA -0.847 61.531 62.300 0.130 0.000 0.863 51 V CB 1.937 33.851 31.823 0.151 0.000 0.999 51 V HN 0.476 nan 8.190 nan 0.000 0.423 52 V N 6.237 126.256 119.914 0.174 0.000 2.427 52 V HA 0.717 4.837 4.120 -0.000 0.000 0.286 52 V C -0.395 175.842 176.094 0.238 0.000 1.034 52 V CA -0.331 62.043 62.300 0.124 0.000 0.893 52 V CB 1.154 33.002 31.823 0.042 0.000 0.982 52 V HN 0.840 nan 8.190 nan 0.000 0.452 53 F N 3.277 123.285 119.950 0.098 0.000 2.662 53 F HA 0.890 5.417 4.527 0.000 0.000 0.312 53 F C -0.821 175.083 175.800 0.173 0.000 1.113 53 F CA -1.040 57.032 58.000 0.120 0.000 0.951 53 F CB 1.853 40.923 39.000 0.118 0.000 1.344 53 F HN 0.495 nan 8.300 nan 0.000 0.462 54 N N 0.900 119.825 118.700 0.374 0.000 2.774 54 N HA 0.673 5.412 4.740 -0.000 0.000 0.264 54 N C -1.595 174.142 175.510 0.377 0.000 1.415 54 N CA -0.636 52.587 53.050 0.288 0.000 0.815 54 N CB 1.260 39.860 38.487 0.188 0.000 1.514 54 N HN 1.061 nan 8.380 nan 0.000 0.523 55 A N -0.757 122.244 122.820 0.302 0.000 2.477 55 A HA 0.625 4.945 4.320 -0.000 0.000 0.246 55 A C 0.663 178.463 177.584 0.359 0.000 1.078 55 A CA 0.406 52.622 52.037 0.300 0.000 0.770 55 A CB -0.431 18.677 19.000 0.179 0.000 1.011 55 A HN 1.024 nan 8.150 nan 0.000 0.494 56 A N 2.233 125.183 122.820 0.217 0.000 2.336 56 A HA 0.617 4.937 4.320 -0.000 0.000 0.212 56 A C 2.019 179.667 177.584 0.106 0.000 2.317 56 A CA 0.843 52.970 52.037 0.150 0.000 1.564 56 A CB -0.987 18.090 19.000 0.128 0.000 1.096 56 A HN 1.635 nan 8.150 nan 0.000 0.441 57 A N -0.650 122.211 122.820 0.069 0.000 2.014 57 A HA 0.181 4.500 4.320 -0.000 0.000 0.218 57 A C 0.867 178.468 177.584 0.029 0.000 1.163 57 A CA 1.135 53.194 52.037 0.036 0.000 0.652 57 A CB -0.231 18.771 19.000 0.004 0.000 0.808 57 A HN 0.467 nan 8.150 nan 0.000 0.449 58 K N -0.322 120.097 120.400 0.032 0.000 2.471 58 K HA 0.532 4.852 4.320 -0.000 0.000 0.252 58 K C -1.565 175.068 176.600 0.056 0.000 0.938 58 K CA -0.574 55.726 56.287 0.022 0.000 0.796 58 K CB 2.843 35.326 32.500 -0.027 0.000 1.161 58 K HN -0.085 nan 8.250 nan 0.000 0.425 59 V N 5.251 125.204 119.914 0.064 0.000 2.339 59 V HA 0.291 4.411 4.120 -0.000 0.000 0.261 59 V C -0.069 176.055 176.094 0.051 0.000 1.058 59 V CA -0.370 61.976 62.300 0.076 0.000 0.897 59 V CB -0.089 31.783 31.823 0.082 0.000 1.052 59 V HN 0.630 nan 8.190 nan 0.000 0.480 60 I N 7.170 127.765 120.570 0.042 0.000 2.404 60 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 60 I C -2.171 173.946 176.117 0.001 0.000 0.992 60 I CA -2.073 59.232 61.300 0.009 0.000 1.149 60 I CB 2.345 40.329 38.000 -0.026 0.000 1.315 60 I HN 0.403 nan 8.210 nan 0.000 0.446 61 P HA 0.050 nan 4.420 nan 0.000 0.272 61 P C 0.594 177.857 177.300 -0.062 0.000 1.223 61 P CA -0.479 62.624 63.100 0.004 0.000 0.784 61 P CB 0.794 32.508 31.700 0.023 0.000 0.923 62 L N 3.481 124.642 121.223 -0.103 0.000 1.997 62 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 62 L C 2.147 179.002 176.870 -0.024 0.000 1.074 62 L CA 2.657 57.407 54.840 -0.151 0.000 0.763 62 L CB -1.664 40.364 42.059 -0.050 0.000 0.890 62 L HN 0.481 nan 8.230 nan 0.000 0.434 63 A N -1.596 121.230 122.820 0.010 0.000 1.948 63 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 63 A C 2.371 179.996 177.584 0.070 0.000 1.177 63 A CA 2.353 54.416 52.037 0.042 0.000 0.636 63 A CB -1.000 18.020 19.000 0.033 0.000 0.815 63 A HN 0.607 nan 8.150 nan 0.000 0.449 64 S N -0.373 115.361 115.700 0.056 0.000 2.387 64 S HA 0.019 4.489 4.470 -0.000 0.000 0.226 64 S C 1.796 176.475 174.600 0.131 0.000 1.026 64 S CA 1.162 59.407 58.200 0.076 0.000 0.972 64 S CB -0.380 62.847 63.200 0.045 0.000 0.814 64 S HN 0.506 nan 8.310 nan 0.000 0.477 65 L N 1.032 122.330 121.223 0.126 0.000 2.046 65 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 65 L C 2.737 179.803 176.870 0.326 0.000 1.077 65 L CA 1.211 56.203 54.840 0.255 0.000 0.747 65 L CB -0.436 41.716 42.059 0.155 0.000 0.896 65 L HN 0.213 nan 8.230 nan 0.000 0.432 66 R N -0.572 120.083 120.500 0.260 0.000 2.083 66 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 66 R C 2.329 178.844 176.300 0.359 0.000 1.137 66 R CA 2.083 58.422 56.100 0.400 0.000 0.951 66 R CB -0.699 29.779 30.300 0.298 0.000 0.851 66 R HN 0.327 nan 8.270 nan 0.000 0.434 67 T N -0.282 114.410 114.554 0.230 0.000 2.652 67 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 67 T C 1.870 176.650 174.700 0.133 0.000 1.039 67 T CA 1.540 63.741 62.100 0.168 0.000 1.153 67 T CB -0.642 68.297 68.868 0.119 0.000 0.863 67 T HN 0.561 nan 8.240 nan 0.000 0.428 68 G N 0.522 109.435 108.800 0.189 0.000 2.446 68 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 68 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 68 G C 1.367 176.186 174.900 -0.135 0.000 1.168 68 G CA 0.480 45.717 45.100 0.229 0.000 0.771 68 G HN 0.457 nan 8.290 nan 0.000 0.551 69 F N 2.530 122.141 119.950 -0.566 0.000 2.269 69 F HA 0.034 4.561 4.527 -0.000 0.000 0.301 69 F C 2.582 177.900 175.800 -0.804 0.000 1.082 69 F CA 1.143 58.457 58.000 -1.142 0.000 1.360 69 F CB -0.341 37.975 39.000 -1.140 0.000 1.041 69 F HN 0.131 nan 8.300 nan 0.000 0.512 70 G N -0.191 108.399 108.800 -0.350 0.000 2.475 70 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 70 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 70 G C 1.772 176.522 174.900 -0.250 0.000 1.125 70 G CA 1.279 46.295 45.100 -0.140 0.000 0.755 70 G HN 0.336 nan 8.290 nan 0.000 0.565 71 V N 1.019 120.766 119.914 -0.279 0.000 2.295 71 V HA -0.157 3.962 4.120 -0.000 0.000 0.246 71 V C 2.770 178.673 176.094 -0.318 0.000 1.049 71 V CA 1.657 63.820 62.300 -0.228 0.000 1.024 71 V CB -0.372 31.358 31.823 -0.155 0.000 0.648 71 V HN 0.412 nan 8.190 nan 0.000 0.447 72 I N 0.403 120.642 120.570 -0.552 0.000 2.252 72 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 72 I C 2.665 178.494 176.117 -0.481 0.000 1.102 72 I CA 1.373 62.351 61.300 -0.538 0.000 1.385 72 I CB -0.590 36.871 38.000 -0.898 0.000 1.064 72 I HN 0.279 nan 8.210 nan 0.000 0.414 73 A N 0.813 123.152 122.820 -0.802 0.000 1.933 73 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 73 A C 2.529 180.029 177.584 -0.140 0.000 1.175 73 A CA 1.869 53.605 52.037 -0.501 0.000 0.628 73 A CB -0.725 17.836 19.000 -0.731 0.000 0.814 73 A HN 0.437 nan 8.150 nan 0.000 0.444 74 A N 0.032 122.771 122.820 -0.134 0.000 1.855 74 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 74 A C 2.128 179.657 177.584 -0.092 0.000 1.191 74 A CA 1.987 53.987 52.037 -0.061 0.000 0.613 74 A CB -0.524 18.441 19.000 -0.058 0.000 0.829 74 A HN 0.568 nan 8.150 nan 0.000 0.442 75 K N -1.399 118.910 120.400 -0.152 0.000 2.074 75 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 75 K C 1.121 177.506 176.600 -0.359 0.000 1.048 75 K CA 1.929 58.054 56.287 -0.268 0.000 0.926 75 K CB -0.314 31.974 32.500 -0.354 0.000 0.713 75 K HN 0.415 nan 8.250 nan 0.000 0.444 76 F N 1.405 121.266 119.950 -0.148 0.000 2.765 76 F HA 0.127 4.654 4.527 -0.000 0.000 0.302 76 F C 0.397 176.160 175.800 -0.062 0.000 1.111 76 F CA 0.212 58.145 58.000 -0.113 0.000 1.359 76 F CB 0.071 38.989 39.000 -0.137 0.000 1.097 76 F HN -0.018 nan 8.300 nan 0.000 0.577 80 W N 2.259 123.639 121.300 0.134 0.000 3.074 80 W HA 0.831 5.492 4.660 0.000 0.000 0.332 80 W C -1.837 174.797 176.519 0.191 0.000 1.253 80 W CA -1.149 56.296 57.345 0.166 0.000 1.180 80 W CB 1.095 30.694 29.460 0.232 0.000 1.445 80 W HN 0.826 nan 8.180 nan 0.000 0.573 84 D N 0.817 121.269 120.400 0.087 0.000 2.312 84 D HA 0.168 4.807 4.640 -0.000 0.000 0.252 84 D C 0.510 176.751 176.300 -0.099 0.000 1.150 84 D CA -0.180 53.792 54.000 -0.047 0.000 0.870 84 D CB 1.165 41.898 40.800 -0.112 0.000 1.153 84 D HN 0.527 nan 8.370 nan 0.000 0.457 85 R N 2.372 122.774 120.500 -0.162 0.000 2.193 85 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 85 R C 1.252 177.495 176.300 -0.095 0.000 1.110 85 R CA 0.685 56.721 56.100 -0.106 0.000 0.988 85 R CB 0.275 30.503 30.300 -0.120 0.000 0.871 85 R HN 0.502 nan 8.270 nan 0.000 0.458 86 E N 0.356 120.486 120.200 -0.118 0.000 2.427 86 E HA -0.020 4.329 4.350 -0.000 0.000 0.196 86 E C 0.100 176.669 176.600 -0.052 0.000 1.028 86 E CA 0.604 56.953 56.400 -0.085 0.000 0.864 86 E CB 0.162 29.828 29.700 -0.055 0.000 0.813 86 E HN 0.147 nan 8.360 nan 0.000 0.514 87 T N 2.609 117.134 114.554 -0.049 0.000 2.738 87 T HA 0.173 4.522 4.350 -0.000 0.000 0.293 87 T C 0.395 175.110 174.700 0.024 0.000 0.913 87 T CA -0.086 62.006 62.100 -0.013 0.000 1.103 87 T CB 0.384 69.247 68.868 -0.008 0.000 0.880 87 T HN -0.049 nan 8.240 nan 0.000 0.526 88 R N 3.173 123.699 120.500 0.043 0.000 2.347 88 R HA 0.233 4.573 4.340 -0.000 0.000 0.304 88 R C 0.675 177.008 176.300 0.056 0.000 1.072 88 R CA -0.418 55.727 56.100 0.075 0.000 0.980 88 R CB 0.790 31.154 30.300 0.107 0.000 0.986 88 R HN 0.490 nan 8.270 nan 0.000 0.448 89 R N 2.183 122.719 120.500 0.060 0.000 2.643 89 R HA 0.030 4.370 4.340 -0.000 0.000 0.270 89 R C -0.111 176.195 176.300 0.010 0.000 1.061 89 R CA 0.270 56.397 56.100 0.044 0.000 1.107 89 R CB 0.577 30.915 30.300 0.064 0.000 0.999 89 R HN 0.329 nan 8.270 nan 0.000 0.460 90 K N 2.085 122.485 120.400 -0.001 0.000 2.253 90 K HA 0.268 4.588 4.320 -0.000 0.000 0.277 90 K C -0.562 176.002 176.600 -0.060 0.000 1.053 90 K CA -0.384 55.884 56.287 -0.031 0.000 0.892 90 K CB 1.393 33.892 32.500 -0.001 0.000 1.102 90 K HN 0.220 nan 8.250 nan 0.000 0.469 94 L N 3.430 124.519 121.223 -0.224 0.000 2.309 94 L HA 0.807 5.147 4.340 -0.000 0.000 0.282 94 L C -0.235 176.606 176.870 -0.048 0.000 1.036 94 L CA -0.326 54.350 54.840 -0.274 0.000 0.806 94 L CB 1.810 43.489 42.059 -0.633 0.000 1.220 94 L HN 0.354 nan 8.230 nan 0.000 0.429 95 V N 2.295 122.283 119.914 0.124 0.000 3.049 95 V HA 0.724 4.844 4.120 -0.000 0.000 0.309 95 V C -0.285 176.128 176.094 0.532 0.000 1.148 95 V CA -0.075 62.393 62.300 0.279 0.000 0.990 95 V CB 2.628 34.504 31.823 0.088 0.000 1.039 95 V HN 0.878 nan 8.190 nan 0.000 0.430 96 S N 2.308 118.302 115.700 0.489 0.000 4.337 96 S HA 0.306 4.776 4.470 -0.000 0.000 0.207 96 S C 0.949 175.805 174.600 0.426 0.000 1.031 96 S CA -0.150 58.355 58.200 0.508 0.000 1.792 96 S CB 0.481 63.847 63.200 0.278 0.000 0.767 96 S HN 0.820 nan 8.310 nan 0.000 0.736 97 Q N 0.697 120.569 119.800 0.120 0.000 2.172 97 Q HA 0.139 4.479 4.340 -0.000 0.000 0.200 97 Q C 0.352 176.371 176.000 0.031 0.000 0.964 97 Q CA 0.604 56.319 55.803 -0.146 0.000 0.855 97 Q CB 0.065 28.648 28.738 -0.258 0.000 0.918 97 Q HN 0.288 nan 8.270 nan 0.000 0.444 98 S N 1.278 117.092 115.700 0.190 0.000 2.442 98 S HA 0.075 4.545 4.470 -0.000 0.000 0.297 98 S C -0.085 174.711 174.600 0.327 0.000 1.131 98 S CA -0.800 57.560 58.200 0.267 0.000 1.092 98 S CB 0.887 64.298 63.200 0.353 0.000 0.998 98 S HN 0.264 nan 8.310 nan 0.000 0.478 99 D N 3.685 124.288 120.400 0.339 0.000 2.325 99 D HA -0.062 4.578 4.640 -0.000 0.000 0.225 99 D C 1.415 177.815 176.300 0.166 0.000 1.096 99 D CA 0.098 54.271 54.000 0.290 0.000 0.844 99 D CB -0.442 40.595 40.800 0.395 0.000 0.925 99 D HN 0.831 nan 8.370 nan 0.000 0.513 100 H N -0.324 118.831 119.070 0.141 0.000 2.319 100 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 100 H C 1.368 176.753 175.328 0.094 0.000 1.092 100 H CA 1.443 57.551 56.048 0.101 0.000 1.302 100 H CB -1.001 28.802 29.762 0.067 0.000 1.373 100 H HN 0.201 nan 8.280 nan 0.000 0.497 101 C N 0.855 119.891 119.300 -0.440 0.000 2.466 101 C HA -0.027 4.433 4.460 -0.000 0.000 0.278 101 C C 3.062 178.009 174.990 -0.071 0.000 1.288 101 C CA 0.444 59.337 59.018 -0.208 0.000 1.722 101 C CB -1.101 26.477 27.740 -0.271 0.000 2.017 101 C HN 0.499 nan 8.230 nan 0.000 0.488 102 L N 2.217 123.403 121.223 -0.062 0.000 2.012 102 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 102 L C 2.569 179.483 176.870 0.073 0.000 1.073 102 L CA 2.500 57.332 54.840 -0.014 0.000 0.748 102 L CB -1.023 41.024 42.059 -0.020 0.000 0.891 102 L HN 0.270 nan 8.230 nan 0.000 0.431 103 A N -0.980 121.923 122.820 0.138 0.000 1.908 103 A HA -0.291 4.028 4.320 -0.000 0.000 0.218 103 A C 2.097 179.799 177.584 0.197 0.000 1.181 103 A CA 2.017 54.175 52.037 0.202 0.000 0.627 103 A CB -1.044 18.082 19.000 0.209 0.000 0.818 103 A HN 0.597 nan 8.150 nan 0.000 0.445 104 D N -0.476 120.016 120.400 0.153 0.000 2.117 104 D HA -0.080 4.559 4.640 -0.000 0.000 0.198 104 D C 1.765 178.173 176.300 0.181 0.000 0.982 104 D CA 1.217 55.325 54.000 0.180 0.000 0.828 104 D CB -0.158 40.714 40.800 0.121 0.000 0.967 104 D HN 0.480 nan 8.370 nan 0.000 0.464 105 I N 0.103 120.737 120.570 0.106 0.000 2.179 105 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 105 I C 2.255 178.457 176.117 0.141 0.000 1.088 105 I CA 0.756 62.100 61.300 0.075 0.000 1.357 105 I CB -0.204 37.794 38.000 -0.003 0.000 1.051 105 I HN 0.128 nan 8.210 nan 0.000 0.409 106 L N -0.631 120.696 121.223 0.173 0.000 2.083 106 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 106 L C 2.710 179.772 176.870 0.321 0.000 1.083 106 L CA 1.392 56.404 54.840 0.287 0.000 0.752 106 L CB -0.817 41.399 42.059 0.261 0.000 0.899 106 L HN 0.280 nan 8.230 nan 0.000 0.433 107 Y N 1.083 121.470 120.300 0.146 0.000 2.114 107 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 107 Y C 2.793 178.723 175.900 0.051 0.000 1.143 107 Y CA 1.478 59.627 58.100 0.082 0.000 1.135 107 Y CB -0.190 38.302 38.460 0.054 0.000 0.980 107 Y HN -0.035 nan 8.280 nan 0.000 0.499 108 R N -0.694 119.717 120.500 -0.148 0.000 2.096 108 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 108 R C 2.078 178.297 176.300 -0.135 0.000 1.127 108 R CA 1.512 57.467 56.100 -0.241 0.000 0.968 108 R CB -1.621 28.640 30.300 -0.066 0.000 0.861 108 R HN 0.622 nan 8.270 nan 0.000 0.440 109 W N 2.228 123.426 121.300 -0.170 0.000 2.355 109 W HA -0.128 4.532 4.660 -0.000 0.000 0.309 109 W C 2.001 178.429 176.519 -0.151 0.000 1.206 109 W CA 1.237 58.495 57.345 -0.146 0.000 1.284 109 W CB -0.267 29.143 29.460 -0.084 0.000 1.145 109 W HN -0.086 nan 8.180 nan 0.000 0.502 110 R N 0.040 120.317 120.500 -0.372 0.000 2.120 110 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 110 R C 1.954 177.989 176.300 -0.442 0.000 1.123 110 R CA 1.904 57.658 56.100 -0.577 0.000 0.975 110 R CB -0.870 29.254 30.300 -0.293 0.000 0.866 110 R HN 0.333 nan 8.270 nan 0.000 0.446 111 V N -2.859 116.805 119.914 -0.416 0.000 3.623 111 V HA 0.360 4.479 4.120 -0.000 0.000 0.271 111 V C 1.041 176.958 176.094 -0.294 0.000 1.248 111 V CA 0.719 62.804 62.300 -0.357 0.000 1.156 111 V CB 0.021 31.565 31.823 -0.464 0.000 0.870 111 V HN 0.439 nan 8.190 nan 0.000 0.453 112 G N 0.332 108.935 108.800 -0.328 0.000 2.141 112 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 112 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 112 G C 0.302 174.984 174.900 -0.363 0.000 0.982 112 G CA 0.422 45.336 45.100 -0.311 0.000 0.662 112 G HN 0.519 nan 8.290 nan 0.000 0.527 113 D N -0.164 120.061 120.400 -0.291 0.000 2.249 113 D HA 0.141 4.781 4.640 -0.000 0.000 0.205 113 D C 1.352 177.555 176.300 -0.161 0.000 0.962 113 D CA 0.710 54.582 54.000 -0.212 0.000 0.860 113 D CB 0.252 40.940 40.800 -0.187 0.000 0.955 113 D HN 0.480 nan 8.370 nan 0.000 0.505 114 L N 1.332 122.461 121.223 -0.157 0.000 2.319 114 L HA 0.267 4.607 4.340 -0.000 0.000 0.281 114 L C 0.248 177.085 176.870 -0.055 0.000 1.005 114 L CA -0.621 54.213 54.840 -0.010 0.000 0.828 114 L CB 1.920 44.025 42.059 0.077 0.000 1.227 114 L HN -0.023 nan 8.230 nan 0.000 0.415 118 P HA 0.141 nan 4.420 nan 0.000 0.276 118 P C 0.975 178.090 177.300 -0.309 0.000 1.264 118 P CA -0.080 62.695 63.100 -0.542 0.000 0.769 118 P CB 0.694 31.893 31.700 -0.835 0.000 0.840 119 T N 1.144 115.577 114.554 -0.201 0.000 2.851 119 T HA 0.320 4.670 4.350 -0.000 0.000 0.262 119 T C 0.661 175.312 174.700 -0.081 0.000 1.043 119 T CA 0.671 62.709 62.100 -0.102 0.000 1.140 119 T CB -0.026 68.808 68.868 -0.057 0.000 0.872 119 T HN 0.500 nan 8.240 nan 0.000 0.446 120 A N -0.045 122.698 122.820 -0.129 0.000 2.599 120 A HA 0.663 4.983 4.320 -0.000 0.000 0.294 120 A C -1.708 175.738 177.584 -0.230 0.000 1.055 120 A CA -1.009 50.955 52.037 -0.121 0.000 0.683 120 A CB 0.820 19.860 19.000 0.067 0.000 1.278 120 A HN 0.367 nan 8.150 nan 0.000 0.412 121 I N 1.609 121.986 120.570 -0.323 0.000 2.355 121 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 121 I C -0.732 175.075 176.117 -0.518 0.000 0.999 121 I CA -0.815 60.239 61.300 -0.410 0.000 1.163 121 I CB 1.677 39.371 38.000 -0.510 0.000 1.316 121 I HN 0.337 nan 8.210 nan 0.000 0.454 122 V N 5.125 124.790 119.914 -0.414 0.000 2.459 122 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 122 V C -0.097 175.815 176.094 -0.303 0.000 1.029 122 V CA -0.310 61.728 62.300 -0.435 0.000 0.874 122 V CB 1.862 33.545 31.823 -0.233 0.000 0.985 122 V HN 0.770 nan 8.190 nan 0.000 0.438 123 S N 2.406 117.957 115.700 -0.247 0.000 2.569 123 S HA 0.368 4.838 4.470 -0.000 0.000 0.280 123 S C 0.627 175.435 174.600 0.348 0.000 1.111 123 S CA -0.650 57.663 58.200 0.190 0.000 0.887 123 S CB 1.613 65.080 63.200 0.444 0.000 1.095 123 S HN 0.869 nan 8.310 nan 0.000 0.476 124 N N 2.052 121.011 118.700 0.432 0.000 2.461 124 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 124 N C -0.121 175.456 175.510 0.112 0.000 1.134 124 N CA 0.462 53.669 53.050 0.261 0.000 0.878 124 N CB -0.302 38.232 38.487 0.078 0.000 0.972 124 N HN 0.577 nan 8.380 nan 0.000 0.456 125 H N 0.472 119.750 119.070 0.348 0.000 2.621 125 H HA 0.437 4.992 4.556 -0.000 0.000 0.360 125 H C -2.309 172.885 175.328 -0.224 0.000 1.163 125 H CA -1.622 54.459 56.048 0.054 0.000 1.194 125 H CB 2.266 32.060 29.762 0.054 0.000 1.649 125 H HN 0.065 nan 8.280 nan 0.000 0.532 126 P HA 0.069 nan 4.420 nan 0.000 0.274 126 P C 0.918 178.243 177.300 0.041 0.000 1.246 126 P CA -0.417 62.476 63.100 -0.345 0.000 0.795 126 P CB 1.510 33.045 31.700 -0.274 0.000 1.006 127 R N 2.222 122.724 120.500 0.003 0.000 2.119 127 R HA -0.212 4.128 4.340 -0.000 0.000 0.246 127 R C 2.006 178.157 176.300 -0.249 0.000 1.146 127 R CA 2.216 58.056 56.100 -0.433 0.000 0.962 127 R CB -1.238 28.808 30.300 -0.422 0.000 0.863 127 R HN 0.578 nan 8.270 nan 0.000 0.442 128 E N -0.839 119.246 120.200 -0.191 0.000 2.331 128 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 128 E C 1.142 177.575 176.600 -0.279 0.000 1.008 128 E CA 1.623 57.901 56.400 -0.203 0.000 0.843 128 E CB -0.576 29.039 29.700 -0.142 0.000 0.761 128 E HN 0.329 nan 8.360 nan 0.000 0.507 129 T N 0.503 114.820 114.554 -0.394 0.000 2.881 129 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 129 T C 0.194 174.401 174.700 -0.822 0.000 1.068 129 T CA 0.851 62.555 62.100 -0.661 0.000 1.131 129 T CB -0.239 68.043 68.868 -0.977 0.000 0.871 129 T HN 0.098 nan 8.240 nan 0.000 0.479 130 F N 0.822 120.626 119.950 -0.245 0.000 2.458 130 F HA 0.388 4.915 4.527 -0.000 0.000 0.330 130 F C 1.566 177.064 175.800 -0.503 0.000 1.082 130 F CA -1.312 56.493 58.000 -0.325 0.000 0.995 130 F CB 1.230 40.044 39.000 -0.310 0.000 1.170 130 F HN -0.130 nan 8.300 nan 0.000 0.478 131 S N 0.546 116.010 115.700 -0.393 0.000 2.428 131 S HA 0.118 4.588 4.470 -0.000 0.000 0.230 131 S C 1.691 175.718 174.600 -0.955 0.000 1.014 131 S CA 0.563 58.320 58.200 -0.738 0.000 0.957 131 S CB -0.664 61.930 63.200 -1.009 0.000 0.784 131 S HN 1.488 nan 8.310 nan 0.000 0.499 132 G N 0.450 108.628 108.800 -1.037 0.000 2.148 132 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 132 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 132 G C -0.178 174.330 174.900 -0.653 0.000 0.981 132 G CA 0.038 44.278 45.100 -1.434 0.000 0.670 132 G HN 0.463 nan 8.290 nan 0.000 0.528 133 F N 1.223 121.024 119.950 -0.247 0.000 2.543 133 F HA 0.400 4.927 4.527 -0.000 0.000 0.375 133 F C 1.403 177.294 175.800 0.151 0.000 1.075 133 F CA 0.117 58.102 58.000 -0.026 0.000 1.225 133 F CB 0.434 39.432 39.000 -0.003 0.000 1.099 133 F HN 0.161 nan 8.300 nan 0.000 0.561 134 D N 1.074 121.697 120.400 0.372 0.000 3.046 134 D HA -0.260 4.380 4.640 -0.000 0.000 0.210 134 D C 1.250 177.819 176.300 0.447 0.000 1.124 134 D CA 0.932 55.147 54.000 0.358 0.000 0.986 134 D CB -1.540 39.463 40.800 0.338 0.000 1.118 134 D HN 0.365 nan 8.370 nan 0.000 0.416 135 F N 0.426 120.447 119.950 0.118 0.000 2.146 135 F HA 0.123 4.650 4.527 -0.000 0.000 0.298 135 F C 2.513 178.372 175.800 0.097 0.000 1.096 135 F CA 1.684 59.727 58.000 0.072 0.000 1.275 135 F CB -0.855 38.143 39.000 -0.003 0.000 1.008 135 F HN 0.247 nan 8.300 nan 0.000 0.480 136 G N 0.413 109.390 108.800 0.294 0.000 2.651 136 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.315 136 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.315 136 G C 0.547 175.541 174.900 0.156 0.000 1.258 136 G CA 0.703 45.920 45.100 0.194 0.000 1.002 136 G HN 0.275 nan 8.290 nan 0.000 0.551 137 D N 1.080 121.561 120.400 0.135 0.000 2.358 137 D HA 0.248 4.888 4.640 -0.000 0.000 0.224 137 D C 1.057 177.394 176.300 0.062 0.000 1.123 137 D CA 0.008 54.063 54.000 0.092 0.000 0.833 137 D CB -0.039 40.811 40.800 0.084 0.000 0.946 137 D HN 0.450 nan 8.370 nan 0.000 0.505 138 I N 2.451 123.051 120.570 0.050 0.000 2.533 138 I HA 0.065 4.234 4.170 -0.000 0.000 0.284 138 I C -1.924 174.132 176.117 -0.102 0.000 1.109 138 I CA -1.575 59.692 61.300 -0.056 0.000 1.412 138 I CB 0.363 38.271 38.000 -0.153 0.000 1.396 138 I HN -0.319 nan 8.210 nan 0.000 0.543 139 P HA 0.035 nan 4.420 nan 0.000 0.267 139 P C -0.889 176.129 177.300 -0.471 0.000 1.205 139 P CA 0.061 62.977 63.100 -0.306 0.000 0.765 139 P CB 0.275 31.802 31.700 -0.289 0.000 0.828 140 F N 4.289 123.861 119.950 -0.630 0.000 2.436 140 F HA 0.502 5.029 4.527 -0.000 0.000 0.340 140 F C -1.043 174.314 175.800 -0.740 0.000 1.113 140 F CA -0.574 57.109 58.000 -0.528 0.000 1.022 140 F CB 0.930 39.819 39.000 -0.186 0.000 1.128 140 F HN 0.252 nan 8.300 nan 0.000 0.466 141 Y N 4.909 124.659 120.300 -0.917 0.000 2.361 141 Y HA 0.234 4.784 4.550 -0.000 0.000 0.337 141 Y C -0.483 174.816 175.900 -1.000 0.000 0.965 141 Y CA -0.957 56.626 58.100 -0.861 0.000 1.091 141 Y CB 1.257 39.013 38.460 -1.173 0.000 1.182 141 Y HN 0.565 nan 8.280 nan 0.000 0.450 142 H N 4.899 123.744 119.070 -0.376 0.000 2.761 142 H HA 0.291 4.847 4.556 -0.000 0.000 0.284 142 H C -1.496 173.823 175.328 -0.016 0.000 1.105 142 H CA -0.652 55.338 56.048 -0.097 0.000 1.352 142 H CB 0.345 30.241 29.762 0.222 0.000 1.423 142 H HN 0.492 nan 8.280 nan 0.000 0.464 143 F N 7.437 127.396 119.950 0.015 0.000 2.300 143 F HA 0.264 4.791 4.527 -0.000 0.000 0.364 143 F C -2.037 173.709 175.800 -0.090 0.000 1.090 143 F CA -3.166 54.781 58.000 -0.088 0.000 1.200 143 F CB 0.612 39.582 39.000 -0.050 0.000 1.493 143 F HN 0.500 nan 8.300 nan 0.000 0.518 144 P HA 0.169 nan 4.420 nan 0.000 0.269 144 P C -0.552 176.760 177.300 0.020 0.000 1.215 144 P CA 0.045 63.115 63.100 -0.050 0.000 0.780 144 P CB 2.406 34.011 31.700 -0.158 0.000 0.898 145 V N 2.013 121.943 119.914 0.027 0.000 3.012 145 V HA 0.592 4.712 4.120 -0.000 0.000 0.307 145 V C -1.199 174.897 176.094 0.005 0.000 1.166 145 V CA -0.444 61.868 62.300 0.021 0.000 0.974 145 V CB 2.307 34.161 31.823 0.053 0.000 1.040 145 V HN 0.944 nan 8.190 nan 0.000 0.428 146 N N 3.262 121.964 118.700 0.004 0.000 3.204 146 N HA 0.522 5.262 4.740 -0.000 0.000 0.285 146 N C 0.572 176.084 175.510 0.003 0.000 1.536 146 N CA -0.096 52.955 53.050 0.002 0.000 0.832 146 N CB 1.209 39.699 38.487 0.005 0.000 1.645 146 N HN 0.602 nan 8.380 nan 0.000 0.586 147 K N -0.633 119.769 120.400 0.003 0.000 2.160 147 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 147 K C 0.817 177.417 176.600 0.001 0.000 1.047 147 K CA 2.322 58.611 56.287 0.003 0.000 0.930 147 K CB -1.206 31.297 32.500 0.004 0.000 0.720 147 K HN 0.700 nan 8.250 nan 0.000 0.450 148 D N -0.886 119.514 120.400 -0.001 0.000 2.360 148 D HA -0.017 4.623 4.640 -0.000 0.000 0.210 148 D C 1.417 177.712 176.300 -0.009 0.000 1.047 148 D CA 1.480 55.477 54.000 -0.004 0.000 0.854 148 D CB 0.729 41.527 40.800 -0.003 0.000 0.936 148 D HN 0.639 nan 8.370 nan 0.000 0.514 149 T N -2.404 112.144 114.554 -0.010 0.000 3.085 149 T HA 0.176 4.526 4.350 -0.000 0.000 0.264 149 T C 1.606 176.293 174.700 -0.021 0.000 1.019 149 T CA -0.431 61.658 62.100 -0.018 0.000 0.910 149 T CB 0.787 69.643 68.868 -0.020 0.000 1.059 149 T HN -0.106 nan 8.240 nan 0.000 0.542 150 R N 1.703 122.197 120.500 -0.011 0.000 2.096 150 R HA -0.062 4.278 4.340 -0.000 0.000 0.240 150 R C 2.615 178.903 176.300 -0.020 0.000 1.139 150 R CA 1.640 57.738 56.100 -0.004 0.000 0.952 150 R CB -0.250 30.053 30.300 0.006 0.000 0.854 150 R HN 0.424 nan 8.270 nan 0.000 0.436 151 R N -0.148 120.336 120.500 -0.027 0.000 2.081 151 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 151 R C 2.260 178.522 176.300 -0.063 0.000 1.131 151 R CA 1.946 58.022 56.100 -0.039 0.000 0.960 151 R CB -0.198 30.082 30.300 -0.033 0.000 0.856 151 R HN 0.208 nan 8.270 nan 0.000 0.436 152 Q N 0.607 120.366 119.800 -0.068 0.000 2.079 152 Q HA -0.178 4.161 4.340 -0.000 0.000 0.200 152 Q C 1.998 177.908 176.000 -0.149 0.000 0.974 152 Q CA 1.793 57.536 55.803 -0.099 0.000 0.840 152 Q CB -0.243 28.445 28.738 -0.084 0.000 0.898 152 Q HN 0.394 nan 8.270 nan 0.000 0.430 153 Q N 0.169 119.897 119.800 -0.121 0.000 2.084 153 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 153 Q C 1.727 177.621 176.000 -0.177 0.000 0.978 153 Q CA 1.781 57.494 55.803 -0.150 0.000 0.844 153 Q CB -0.002 28.714 28.738 -0.037 0.000 0.898 153 Q HN 0.604 nan 8.270 nan 0.000 0.426 154 E N -0.053 120.085 120.200 -0.104 0.000 2.153 154 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 154 E C 1.881 178.397 176.600 -0.141 0.000 0.988 154 E CA 0.820 57.163 56.400 -0.095 0.000 0.811 154 E CB -0.073 29.599 29.700 -0.047 0.000 0.746 154 E HN 0.422 nan 8.360 nan 0.000 0.466 155 A N 1.480 124.208 122.820 -0.153 0.000 1.933 155 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 155 A C 2.379 179.817 177.584 -0.243 0.000 1.175 155 A CA 1.605 53.543 52.037 -0.165 0.000 0.628 155 A CB -0.535 18.381 19.000 -0.139 0.000 0.814 155 A HN 0.293 nan 8.150 nan 0.000 0.444 156 A N -0.063 122.534 122.820 -0.372 0.000 1.898 156 A HA -0.047 4.272 4.320 -0.000 0.000 0.216 156 A C 2.108 179.347 177.584 -0.575 0.000 1.181 156 A CA 1.478 53.142 52.037 -0.621 0.000 0.620 156 A CB -0.562 17.780 19.000 -1.097 0.000 0.819 156 A HN 0.497 nan 8.150 nan 0.000 0.442 157 I N -0.631 119.692 120.570 -0.412 0.000 2.202 157 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 157 I C 2.554 178.588 176.117 -0.138 0.000 1.091 157 I CA 1.674 62.874 61.300 -0.167 0.000 1.368 157 I CB -0.696 37.251 38.000 -0.089 0.000 1.058 157 I HN 0.222 nan 8.210 nan 0.000 0.410 158 T N 0.852 115.318 114.554 -0.146 0.000 2.720 158 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 158 T C 2.033 176.656 174.700 -0.128 0.000 1.037 158 T CA 1.549 63.578 62.100 -0.119 0.000 1.144 158 T CB -0.291 68.514 68.868 -0.106 0.000 0.864 158 T HN 0.486 nan 8.240 nan 0.000 0.444 159 A N 0.997 123.724 122.820 -0.156 0.000 1.898 159 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 159 A C 2.219 179.717 177.584 -0.143 0.000 1.181 159 A CA 1.091 53.038 52.037 -0.150 0.000 0.620 159 A CB -0.729 18.171 19.000 -0.166 0.000 0.819 159 A HN 0.403 nan 8.150 nan 0.000 0.442 160 L N 0.020 121.158 121.223 -0.143 0.000 2.046 160 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 160 L C 2.209 179.021 176.870 -0.096 0.000 1.077 160 L CA 1.597 56.371 54.840 -0.111 0.000 0.747 160 L CB -0.418 41.608 42.059 -0.056 0.000 0.896 160 L HN 0.432 nan 8.230 nan 0.000 0.432 161 I N -0.527 119.986 120.570 -0.095 0.000 2.163 161 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 161 I C 2.538 178.577 176.117 -0.130 0.000 1.085 161 I CA 1.367 62.610 61.300 -0.095 0.000 1.347 161 I CB -0.567 37.380 38.000 -0.088 0.000 1.044 161 I HN 0.382 nan 8.210 nan 0.000 0.408 162 A N -0.193 122.532 122.820 -0.158 0.000 1.898 162 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 162 A C 2.303 179.680 177.584 -0.347 0.000 1.181 162 A CA 1.673 53.571 52.037 -0.232 0.000 0.620 162 A CB -0.715 18.179 19.000 -0.177 0.000 0.819 162 A HN 0.508 nan 8.150 nan 0.000 0.442 163 Q N -0.148 119.522 119.800 -0.217 0.000 2.061 163 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 163 Q C 1.916 177.853 176.000 -0.104 0.000 0.984 163 Q CA 2.464 58.171 55.803 -0.159 0.000 0.846 163 Q CB -0.289 28.393 28.738 -0.093 0.000 0.902 163 Q HN 0.727 nan 8.270 nan 0.000 0.421 164 T N -3.893 110.619 114.554 -0.069 0.000 3.129 164 T HA 0.022 4.372 4.350 -0.000 0.000 0.251 164 T C -0.366 174.405 174.700 0.118 0.000 1.117 164 T CA 0.524 62.648 62.100 0.041 0.000 1.034 164 T CB -0.211 68.666 68.868 0.015 0.000 0.968 164 T HN 0.556 nan 8.240 nan 0.000 0.526 165 H N 0.609 119.664 119.070 -0.024 0.000 2.770 165 H HA -0.114 4.442 4.556 -0.000 0.000 0.309 165 H C -0.256 175.055 175.328 -0.029 0.000 1.206 165 H CA 0.723 56.758 56.048 -0.023 0.000 1.147 165 H CB -2.695 27.058 29.762 -0.014 0.000 1.422 165 H HN 0.349 nan 8.280 nan 0.000 0.420 166 T N 0.507 115.068 114.554 0.011 0.000 2.888 166 T HA -0.005 4.345 4.350 -0.000 0.000 0.301 166 T C 1.224 175.916 174.700 -0.014 0.000 1.001 166 T CA -0.050 62.041 62.100 -0.014 0.000 1.147 166 T CB 0.689 69.528 68.868 -0.048 0.000 0.931 166 T HN 0.343 nan 8.240 nan 0.000 0.541 167 D N 1.441 121.835 120.400 -0.009 0.000 2.301 167 D HA 0.143 4.783 4.640 -0.000 0.000 0.206 167 D C 0.181 176.473 176.300 -0.014 0.000 0.979 167 D CA 0.340 54.337 54.000 -0.005 0.000 0.874 167 D CB 0.483 41.292 40.800 0.014 0.000 0.968 167 D HN 0.208 nan 8.370 nan 0.000 0.510 168 L N 0.647 121.845 121.223 -0.041 0.000 2.482 168 L HA 0.338 4.677 4.340 -0.000 0.000 0.263 168 L C -1.584 175.222 176.870 -0.108 0.000 0.957 168 L CA -0.751 54.039 54.840 -0.083 0.000 0.836 168 L CB 2.464 44.454 42.059 -0.115 0.000 1.324 168 L HN -0.357 nan 8.230 nan 0.000 0.406 169 V N 5.011 124.857 119.914 -0.114 0.000 2.417 169 V HA 0.603 4.723 4.120 -0.000 0.000 0.291 169 V C -0.538 175.474 176.094 -0.137 0.000 1.024 169 V CA -0.697 61.528 62.300 -0.125 0.000 0.861 169 V CB 1.786 33.542 31.823 -0.111 0.000 0.985 169 V HN 0.509 nan 8.190 nan 0.000 0.436 170 V N 6.278 126.102 119.914 -0.149 0.000 2.384 170 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 170 V C -0.008 176.011 176.094 -0.125 0.000 1.020 170 V CA -0.526 61.688 62.300 -0.142 0.000 0.850 170 V CB 1.711 33.448 31.823 -0.143 0.000 0.987 170 V HN 0.659 nan 8.190 nan 0.000 0.436 171 L N 4.841 126.009 121.223 -0.091 0.000 2.356 171 L HA 0.434 4.774 4.340 -0.000 0.000 0.282 171 L C 0.963 177.834 176.870 0.002 0.000 1.132 171 L CA -0.214 54.614 54.840 -0.019 0.000 0.923 171 L CB 0.661 42.752 42.059 0.053 0.000 1.278 171 L HN 0.746 nan 8.230 nan 0.000 0.436 172 A N 3.754 126.568 122.820 -0.009 0.000 3.063 172 A HA 0.279 4.599 4.320 -0.000 0.000 0.263 172 A C 1.067 178.652 177.584 0.003 0.000 1.736 172 A CA -0.372 51.643 52.037 -0.037 0.000 1.408 172 A CB -0.520 18.436 19.000 -0.074 0.000 1.108 172 A HN 0.772 nan 8.150 nan 0.000 0.621 173 R N -1.042 119.489 120.500 0.052 0.000 3.422 173 R HA -0.233 4.107 4.340 -0.000 0.000 0.267 173 R C -0.368 176.055 176.300 0.204 0.000 1.074 173 R CA 0.729 56.906 56.100 0.128 0.000 0.718 173 R CB -3.057 27.311 30.300 0.113 0.000 1.157 173 R HN 0.794 nan 8.270 nan 0.000 0.440 177 I N 4.601 125.177 120.570 0.009 0.000 2.471 177 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 177 I C 0.110 176.285 176.117 0.097 0.000 1.079 177 I CA -0.415 60.923 61.300 0.065 0.000 1.398 177 I CB 0.377 38.403 38.000 0.042 0.000 1.403 177 I HN 0.550 nan 8.210 nan 0.000 0.530 178 L N 6.233 127.530 121.223 0.124 0.000 2.416 178 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 178 L C 1.002 177.911 176.870 0.064 0.000 1.161 178 L CA -0.274 54.628 54.840 0.104 0.000 0.845 178 L CB 0.671 42.786 42.059 0.095 0.000 1.119 178 L HN 0.744 nan 8.230 nan 0.000 0.464 179 S N 0.805 116.532 115.700 0.045 0.000 2.572 179 S HA -0.020 4.450 4.470 -0.000 0.000 0.267 179 S C 0.706 175.321 174.600 0.026 0.000 1.361 179 S CA -0.607 57.610 58.200 0.028 0.000 1.009 179 S CB 0.792 64.001 63.200 0.015 0.000 0.888 179 S HN 0.607 nan 8.310 nan 0.000 0.553 180 D N 1.065 121.478 120.400 0.020 0.000 2.178 180 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 180 D C 1.189 177.497 176.300 0.013 0.000 0.980 180 D CA 1.158 55.170 54.000 0.019 0.000 0.842 180 D CB -0.277 40.532 40.800 0.015 0.000 0.948 180 D HN 0.802 nan 8.370 nan 0.000 0.472 184 A N 2.328 125.155 122.820 0.011 0.000 1.883 184 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 184 A C 1.890 179.468 177.584 -0.009 0.000 1.186 184 A CA 1.971 54.009 52.037 0.002 0.000 0.624 184 A CB -0.617 18.384 19.000 0.001 0.000 0.822 184 A HN 0.476 nan 8.150 nan 0.000 0.444 185 R N -0.791 119.700 120.500 -0.014 0.000 2.127 185 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 185 R C 1.117 177.399 176.300 -0.029 0.000 1.134 185 R CA 1.326 57.411 56.100 -0.024 0.000 0.975 185 R CB -0.369 29.913 30.300 -0.030 0.000 0.865 185 R HN 0.494 nan 8.270 nan 0.000 0.447 186 L N 0.732 121.942 121.223 -0.023 0.000 2.685 186 L HA 0.280 4.620 4.340 -0.000 0.000 0.233 186 L C 0.280 177.137 176.870 -0.023 0.000 1.173 186 L CA -0.735 54.090 54.840 -0.025 0.000 0.961 186 L CB 0.291 42.338 42.059 -0.021 0.000 1.217 186 L HN 0.048 nan 8.230 nan 0.000 0.478 187 A N 0.386 123.189 122.820 -0.028 0.000 2.566 187 A HA 0.320 4.640 4.320 -0.000 0.000 0.245 187 A C 1.570 179.086 177.584 -0.114 0.000 1.056 187 A CA 0.837 52.847 52.037 -0.046 0.000 0.757 187 A CB -0.358 18.619 19.000 -0.040 0.000 0.979 187 A HN 0.683 nan 8.150 nan 0.000 0.508 188 G N 2.449 111.116 108.800 -0.221 0.000 2.196 188 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.268 188 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.268 188 G C 0.734 175.473 174.900 -0.268 0.000 0.975 188 G CA 1.004 45.804 45.100 -0.501 0.000 0.648 188 G HN 0.924 nan 8.290 nan 0.000 0.538 189 R N -1.310 119.148 120.500 -0.069 0.000 2.600 189 R HA 0.427 4.767 4.340 -0.000 0.000 0.392 189 R C -0.059 176.235 176.300 -0.009 0.000 1.032 189 R CA 0.285 56.379 56.100 -0.011 0.000 1.139 189 R CB 0.704 30.985 30.300 -0.032 0.000 1.400 189 R HN 0.351 nan 8.270 nan 0.000 0.566 190 C N 1.312 120.654 119.300 0.069 0.000 2.432 190 C HA 0.573 5.033 4.460 -0.000 0.000 0.334 190 C C -0.822 174.195 174.990 0.046 0.000 1.155 190 C CA -0.663 58.368 59.018 0.022 0.000 1.335 190 C CB 0.142 27.888 27.740 0.009 0.000 1.964 190 C HN 0.338 nan 8.230 nan 0.000 0.444 191 I N 5.707 126.222 120.570 -0.092 0.000 2.378 191 I HA 0.400 4.569 4.170 -0.000 0.000 0.291 191 I C -0.190 175.789 176.117 -0.229 0.000 0.992 191 I CA -0.075 61.094 61.300 -0.218 0.000 1.154 191 I CB 1.516 39.346 38.000 -0.284 0.000 1.315 191 I HN 0.646 nan 8.210 nan 0.000 0.448 192 N N 5.224 123.698 118.700 -0.377 0.000 2.432 192 N HA 0.692 5.431 4.740 -0.000 0.000 0.292 192 N C -1.468 173.872 175.510 -0.283 0.000 1.193 192 N CA -0.471 52.387 53.050 -0.319 0.000 0.878 192 N CB 1.922 40.169 38.487 -0.401 0.000 1.252 192 N HN 0.496 nan 8.380 nan 0.000 0.520 193 I N 0.726 121.255 120.570 -0.069 0.000 2.769 193 I HA 0.507 4.676 4.170 -0.000 0.000 0.298 193 I C -1.503 174.704 176.117 0.150 0.000 1.128 193 I CA -0.334 60.959 61.300 -0.011 0.000 1.031 193 I CB 1.540 39.539 38.000 -0.001 0.000 1.235 193 I HN 0.871 nan 8.210 nan 0.000 0.423 194 H N 2.909 122.058 119.070 0.132 0.000 3.085 194 H HA 0.610 5.166 4.556 -0.000 0.000 0.356 194 H C -1.402 173.984 175.328 0.097 0.000 1.178 194 H CA -0.893 55.232 56.048 0.128 0.000 1.214 194 H CB 0.633 30.451 29.762 0.093 0.000 1.881 194 H HN 0.718 nan 8.280 nan 0.000 0.538 195 H N 1.144 120.302 119.070 0.146 0.000 2.508 195 H HA 0.859 5.415 4.556 -0.000 0.000 0.358 195 H C -0.646 174.687 175.328 0.008 0.000 1.212 195 H CA -0.142 55.905 56.048 -0.001 0.000 1.356 195 H CB 1.448 31.175 29.762 -0.057 0.000 1.525 195 H HN 0.891 nan 8.280 nan 0.000 0.578 196 S N 0.170 115.737 115.700 -0.221 0.000 2.636 196 S HA 0.516 4.986 4.470 -0.000 0.000 0.268 196 S C -1.445 172.931 174.600 -0.373 0.000 1.159 196 S CA -1.068 56.989 58.200 -0.238 0.000 0.815 196 S CB 0.887 64.070 63.200 -0.029 0.000 1.130 196 S HN 0.517 nan 8.310 nan 0.000 0.471 197 F N -0.225 119.775 119.950 0.083 0.000 2.639 197 F HA 0.771 5.298 4.527 -0.000 0.000 0.339 197 F C -0.576 175.217 175.800 -0.012 0.000 1.071 197 F CA -1.096 56.969 58.000 0.109 0.000 0.994 197 F CB 1.213 40.386 39.000 0.288 0.000 1.341 197 F HN 0.496 nan 8.300 nan 0.000 0.498 198 L N 4.076 125.434 121.223 0.224 0.000 2.384 198 L HA 0.530 4.870 4.340 -0.000 0.000 0.261 198 L C -2.359 174.541 176.870 0.050 0.000 1.024 198 L CA -1.583 53.306 54.840 0.081 0.000 0.899 198 L CB 0.018 42.129 42.059 0.086 0.000 1.243 198 L HN 0.286 nan 8.230 nan 0.000 0.449 199 P HA 0.393 nan 4.420 nan 0.000 0.278 199 P C 0.034 177.038 177.300 -0.492 0.000 1.266 199 P CA -0.418 62.533 63.100 -0.249 0.000 0.807 199 P CB 0.905 32.426 31.700 -0.298 0.000 1.094 200 G N -0.240 108.335 108.800 -0.375 0.000 2.606 200 G HA2 0.465 4.425 3.960 -0.000 0.000 0.252 200 G HA3 0.465 4.425 3.960 -0.000 0.000 0.252 200 G C -1.134 173.362 174.900 -0.673 0.000 1.206 200 G CA -0.348 44.553 45.100 -0.332 0.000 0.861 200 G HN 0.328 nan 8.290 nan 0.000 0.561 201 F N -0.698 119.287 119.950 0.059 0.000 2.565 201 F HA 0.572 5.099 4.527 -0.000 0.000 0.313 201 F C 0.333 176.128 175.800 -0.009 0.000 1.091 201 F CA -0.919 57.086 58.000 0.008 0.000 0.915 201 F CB 2.809 41.791 39.000 -0.030 0.000 1.208 201 F HN 0.303 nan 8.300 nan 0.000 0.453 202 K N 0.685 121.182 120.400 0.162 0.000 2.375 202 K HA 0.925 5.244 4.320 -0.000 0.000 0.249 202 K C 0.060 176.705 176.600 0.076 0.000 0.942 202 K CA -0.688 55.646 56.287 0.079 0.000 0.806 202 K CB 1.528 34.048 32.500 0.035 0.000 1.227 202 K HN 1.360 nan 8.250 nan 0.000 0.430 203 G N 0.230 109.059 108.800 0.048 0.000 2.548 203 G HA2 0.166 4.125 3.960 -0.000 0.000 0.208 203 G HA3 0.166 4.125 3.960 -0.000 0.000 0.208 203 G C -0.214 174.708 174.900 0.037 0.000 1.308 203 G CA -0.381 44.742 45.100 0.038 0.000 0.924 203 G HN 1.390 nan 8.290 nan 0.000 0.540 204 A N 0.006 122.842 122.820 0.026 0.000 2.546 204 A HA 0.546 4.866 4.320 -0.000 0.000 0.243 204 A C 1.141 178.737 177.584 0.020 0.000 1.063 204 A CA 1.573 53.621 52.037 0.018 0.000 0.757 204 A CB -0.485 18.515 19.000 0.000 0.000 0.991 204 A HN 1.801 nan 8.150 nan 0.000 0.503 205 K N 1.626 122.049 120.400 0.039 0.000 3.653 205 K HA -0.143 4.177 4.320 -0.000 0.000 0.275 205 K C -1.955 174.708 176.600 0.106 0.000 0.962 205 K CA 0.590 56.932 56.287 0.091 0.000 0.773 205 K CB -0.997 31.473 32.500 -0.051 0.000 1.463 205 K HN 0.709 nan 8.250 nan 0.000 0.450 206 P HA -0.208 nan 4.420 nan 0.000 0.220 206 P C 0.833 178.029 177.300 -0.173 0.000 1.148 206 P CA 1.387 64.454 63.100 -0.055 0.000 0.803 206 P CB 0.037 31.704 31.700 -0.055 0.000 0.782 207 Y N -0.268 120.080 120.300 0.080 0.000 2.220 207 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 207 Y C 2.794 178.592 175.900 -0.170 0.000 1.129 207 Y CA 1.441 59.528 58.100 -0.021 0.000 1.161 207 Y CB -1.579 36.889 38.460 0.013 0.000 0.997 207 Y HN 0.092 nan 8.280 nan 0.000 0.522 208 H N -0.527 118.572 119.070 0.048 0.000 2.387 208 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 208 H C 2.030 177.294 175.328 -0.106 0.000 1.090 208 H CA 1.738 57.784 56.048 -0.004 0.000 1.332 208 H CB -0.201 29.555 29.762 -0.011 0.000 1.386 208 H HN 0.401 nan 8.280 nan 0.000 0.516 209 Q N -0.108 119.574 119.800 -0.196 0.000 2.050 209 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 209 Q C 2.634 178.025 176.000 -1.015 0.000 0.980 209 Q CA 1.176 56.645 55.803 -0.557 0.000 0.840 209 Q CB -0.131 28.197 28.738 -0.684 0.000 0.898 209 Q HN 0.533 nan 8.270 nan 0.000 0.424 210 A N 0.701 122.770 122.820 -1.253 0.000 1.877 210 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 210 A C 1.893 179.217 177.584 -0.434 0.000 1.186 210 A CA 1.301 52.665 52.037 -1.122 0.000 0.620 210 A CB -0.892 17.145 19.000 -1.606 0.000 0.822 210 A HN 0.457 nan 8.150 nan 0.000 0.443 211 F N 1.374 121.099 119.950 -0.374 0.000 2.095 211 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 211 F C 1.745 177.458 175.800 -0.146 0.000 1.104 211 F CA 2.287 60.171 58.000 -0.193 0.000 1.232 211 F CB -0.224 38.673 39.000 -0.172 0.000 0.987 211 F HN 0.247 nan 8.300 nan 0.000 0.475 212 D N -0.121 120.218 120.400 -0.103 0.000 2.144 212 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 212 D C 2.230 178.422 176.300 -0.179 0.000 0.984 212 D CA 1.006 54.920 54.000 -0.144 0.000 0.834 212 D CB -0.389 40.393 40.800 -0.029 0.000 0.955 212 D HN 0.162 nan 8.370 nan 0.000 0.465 213 R N 0.367 120.759 120.500 -0.179 0.000 2.189 213 R HA 0.029 4.369 4.340 -0.000 0.000 0.218 213 R C 1.025 177.287 176.300 -0.064 0.000 1.074 213 R CA 1.061 57.126 56.100 -0.059 0.000 0.991 213 R CB -0.423 29.937 30.300 0.099 0.000 0.883 213 R HN 0.152 nan 8.270 nan 0.000 0.457 214 G N 0.426 109.137 108.800 -0.149 0.000 2.225 214 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 214 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 214 G C 0.134 175.022 174.900 -0.020 0.000 1.060 214 G CA 0.256 45.281 45.100 -0.125 0.000 0.833 214 G HN 0.540 nan 8.290 nan 0.000 0.498 215 V N -3.030 116.900 119.914 0.026 0.000 3.139 215 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 215 V C 1.034 177.195 176.094 0.112 0.000 1.095 215 V CA 0.249 62.617 62.300 0.114 0.000 1.160 215 V CB 1.282 33.241 31.823 0.227 0.000 1.003 215 V HN 0.144 nan 8.190 nan 0.000 0.489 216 K N 2.770 123.243 120.400 0.121 0.000 2.413 216 K HA 0.535 4.855 4.320 -0.000 0.000 0.204 216 K C -0.505 176.163 176.600 0.113 0.000 1.041 216 K CA 0.141 56.489 56.287 0.101 0.000 1.082 216 K CB 0.439 32.984 32.500 0.074 0.000 0.871 216 K HN 0.721 nan 8.250 nan 0.000 0.535 217 L N 0.484 121.804 121.223 0.162 0.000 2.465 217 L HA 0.560 4.900 4.340 -0.000 0.000 0.257 217 L C -1.233 175.772 176.870 0.224 0.000 0.988 217 L CA -0.975 53.954 54.840 0.149 0.000 0.827 217 L CB 2.785 44.910 42.059 0.110 0.000 1.397 217 L HN -0.118 nan 8.230 nan 0.000 0.410 218 I N 0.355 120.995 120.570 0.116 0.000 2.582 218 I HA 0.792 4.961 4.170 -0.000 0.000 0.292 218 I C -0.533 175.544 176.117 -0.067 0.000 1.066 218 I CA -0.111 61.167 61.300 -0.036 0.000 1.053 218 I CB 2.119 40.095 38.000 -0.040 0.000 1.241 218 I HN 0.626 nan 8.210 nan 0.000 0.421 219 G N 4.652 113.374 108.800 -0.131 0.000 2.630 219 G HA2 0.878 4.838 3.960 -0.000 0.000 0.296 219 G HA3 0.878 4.838 3.960 -0.000 0.000 0.296 219 G C -1.835 173.028 174.900 -0.061 0.000 1.285 219 G CA -0.537 44.524 45.100 -0.066 0.000 0.958 219 G HN 0.877 nan 8.290 nan 0.000 0.479 220 A N -0.499 122.296 122.820 -0.042 0.000 2.539 220 A HA 0.886 5.206 4.320 -0.000 0.000 0.296 220 A C -0.644 176.876 177.584 -0.108 0.000 1.073 220 A CA -0.598 51.407 52.037 -0.053 0.000 0.700 220 A CB 1.915 20.912 19.000 -0.004 0.000 1.296 220 A HN 0.809 nan 8.150 nan 0.000 0.405 221 T N 1.287 115.703 114.554 -0.231 0.000 2.881 221 T HA 0.652 5.001 4.350 -0.000 0.000 0.291 221 T C -0.219 174.354 174.700 -0.211 0.000 0.990 221 T CA 0.131 62.085 62.100 -0.243 0.000 0.976 221 T CB 1.400 70.060 68.868 -0.346 0.000 0.970 221 T HN 1.322 nan 8.240 nan 0.000 0.438 222 A N 3.589 126.350 122.820 -0.099 0.000 2.306 222 A HA 0.852 5.172 4.320 -0.000 0.000 0.314 222 A C -0.388 177.170 177.584 -0.043 0.000 1.164 222 A CA -0.489 51.487 52.037 -0.102 0.000 0.822 222 A CB 0.149 19.079 19.000 -0.117 0.000 1.130 222 A HN 1.115 nan 8.150 nan 0.000 0.496 223 H N -1.370 117.597 119.070 -0.172 0.000 3.042 223 H HA 0.598 5.154 4.556 -0.000 0.000 0.346 223 H C -1.879 173.343 175.328 -0.177 0.000 1.294 223 H CA -0.916 55.034 56.048 -0.163 0.000 1.141 223 H CB 0.159 29.907 29.762 -0.025 0.000 1.872 223 H HN 0.435 nan 8.280 nan 0.000 0.541 224 Y N 0.975 121.342 120.300 0.112 0.000 2.346 224 Y HA 0.336 4.886 4.550 -0.000 0.000 0.330 224 Y C 0.405 176.398 175.900 0.155 0.000 1.178 224 Y CA -0.434 57.700 58.100 0.057 0.000 1.331 224 Y CB 0.896 39.398 38.460 0.069 0.000 1.253 224 Y HN 0.460 nan 8.280 nan 0.000 0.529 225 V N 3.540 123.593 119.914 0.232 0.000 2.583 225 V HA 0.369 4.489 4.120 -0.000 0.000 0.287 225 V C 0.330 176.531 176.094 0.178 0.000 1.051 225 V CA -0.189 62.230 62.300 0.199 0.000 1.010 225 V CB 0.861 32.746 31.823 0.102 0.000 0.988 225 V HN 0.985 nan 8.190 nan 0.000 0.478 226 T N 0.448 115.103 114.554 0.167 0.000 2.831 226 T HA 0.297 4.647 4.350 -0.000 0.000 0.287 226 T C 0.922 175.672 174.700 0.083 0.000 1.070 226 T CA -0.047 62.117 62.100 0.107 0.000 1.010 226 T CB 1.555 70.481 68.868 0.096 0.000 1.264 226 T HN 0.332 nan 8.240 nan 0.000 0.532 227 S N 0.375 116.109 115.700 0.056 0.000 2.442 227 S HA 0.198 4.668 4.470 -0.000 0.000 0.236 227 S C 1.206 175.830 174.600 0.039 0.000 1.007 227 S CA 0.610 58.836 58.200 0.043 0.000 0.965 227 S CB -0.742 62.476 63.200 0.030 0.000 0.773 227 S HN 1.041 nan 8.310 nan 0.000 0.504 228 A N 1.770 124.613 122.820 0.039 0.000 2.366 228 A HA 0.519 4.839 4.320 -0.000 0.000 0.272 228 A C -0.131 177.470 177.584 0.030 0.000 1.135 228 A CA -0.552 51.498 52.037 0.023 0.000 0.804 228 A CB 0.101 19.107 19.000 0.009 0.000 1.064 228 A HN 0.293 nan 8.150 nan 0.000 0.499 229 L N 2.868 124.099 121.223 0.014 0.000 2.530 229 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 229 L C -0.177 176.680 176.870 -0.023 0.000 1.141 229 L CA 0.842 55.691 54.840 0.015 0.000 0.905 229 L CB -0.884 41.174 42.059 -0.001 0.000 1.202 229 L HN 0.835 nan 8.230 nan 0.000 0.473 230 D N 3.043 123.466 120.400 0.038 0.000 2.911 230 D HA -0.235 4.405 4.640 -0.000 0.000 0.227 230 D C 0.227 176.337 176.300 -0.317 0.000 1.164 230 D CA 1.328 55.309 54.000 -0.033 0.000 0.782 230 D CB -0.806 39.836 40.800 -0.263 0.000 1.094 230 D HN 0.859 nan 8.370 nan 0.000 0.425 231 E N -0.628 119.438 120.200 -0.223 0.000 2.812 231 E HA 0.305 4.655 4.350 -0.000 0.000 0.211 231 E C 1.222 177.756 176.600 -0.110 0.000 0.986 231 E CA -0.008 56.275 56.400 -0.195 0.000 1.119 231 E CB 0.818 30.465 29.700 -0.089 0.000 1.046 231 E HN 0.265 nan 8.360 nan 0.000 0.474 232 G N 2.045 110.816 108.800 -0.049 0.000 2.553 232 G HA2 0.224 4.183 3.960 -0.000 0.000 0.278 232 G HA3 0.224 4.183 3.960 -0.000 0.000 0.278 232 G C -2.501 172.481 174.900 0.136 0.000 1.349 232 G CA -1.123 44.059 45.100 0.136 0.000 1.037 232 G HN -0.133 nan 8.290 nan 0.000 0.508 233 P HA 0.084 nan 4.420 nan 0.000 0.262 233 P C -0.109 177.291 177.300 0.166 0.000 1.199 233 P CA 0.312 63.522 63.100 0.182 0.000 0.763 233 P CB 0.303 32.156 31.700 0.255 0.000 0.790 234 I N 4.487 125.106 120.570 0.083 0.000 2.533 234 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 234 I C 1.666 177.790 176.117 0.011 0.000 1.109 234 I CA 0.268 61.596 61.300 0.046 0.000 1.412 234 I CB 0.510 38.514 38.000 0.008 0.000 1.396 234 I HN 0.399 nan 8.210 nan 0.000 0.543 235 I N 3.563 124.115 120.570 -0.030 0.000 2.729 235 I HA 0.101 4.271 4.170 -0.000 0.000 0.256 235 I C 0.366 176.501 176.117 0.030 0.000 1.115 235 I CA 0.774 62.053 61.300 -0.036 0.000 1.446 235 I CB 0.185 38.103 38.000 -0.137 0.000 1.176 235 I HN 0.580 nan 8.210 nan 0.000 0.446 236 D N -0.360 120.055 120.400 0.024 0.000 2.655 236 D HA 0.399 5.039 4.640 -0.000 0.000 0.229 236 D C -1.413 174.890 176.300 0.006 0.000 1.229 236 D CA -0.340 53.696 54.000 0.060 0.000 0.807 236 D CB 1.704 42.576 40.800 0.119 0.000 1.514 236 D HN -0.031 nan 8.370 nan 0.000 0.444 237 Q N 1.208 121.015 119.800 0.011 0.000 2.345 237 Q HA 0.579 4.919 4.340 -0.000 0.000 0.275 237 Q C -1.653 174.349 176.000 0.003 0.000 1.063 237 Q CA -0.930 54.867 55.803 -0.011 0.000 0.819 237 Q CB 2.899 31.626 28.738 -0.018 0.000 1.356 237 Q HN 0.398 nan 8.270 nan 0.000 0.418 238 D N 0.264 120.660 120.400 -0.006 0.000 2.639 238 D HA 0.594 5.234 4.640 -0.000 0.000 0.271 238 D C -1.633 174.666 176.300 -0.002 0.000 1.254 238 D CA -0.358 53.643 54.000 0.003 0.000 0.810 238 D CB 2.449 43.254 40.800 0.008 0.000 1.351 238 D HN 0.333 nan 8.370 nan 0.000 0.427 239 V N -1.609 118.308 119.914 0.005 0.000 3.141 239 V HA 0.948 5.067 4.120 -0.000 0.000 0.312 239 V C -0.990 175.112 176.094 0.013 0.000 1.157 239 V CA -0.704 61.601 62.300 0.008 0.000 1.041 239 V CB 1.957 33.791 31.823 0.018 0.000 1.071 239 V HN 0.712 nan 8.190 nan 0.000 0.441 240 E N 0.970 121.180 120.200 0.017 0.000 2.393 240 E HA 0.601 4.951 4.350 -0.000 0.000 0.273 240 E C -1.219 175.403 176.600 0.037 0.000 0.918 240 E CA -1.289 55.124 56.400 0.021 0.000 0.773 240 E CB 1.941 31.649 29.700 0.013 0.000 1.275 240 E HN 0.574 nan 8.360 nan 0.000 0.451 241 R N 1.186 121.706 120.500 0.034 0.000 2.594 241 R HA 0.357 4.697 4.340 -0.000 0.000 0.272 241 R C -0.101 176.230 176.300 0.052 0.000 1.074 241 R CA -0.323 55.802 56.100 0.042 0.000 1.105 241 R CB -0.062 30.254 30.300 0.026 0.000 1.008 241 R HN 0.521 nan 8.270 nan 0.000 0.472 242 I N 0.590 121.202 120.570 0.070 0.000 2.608 242 I HA 0.270 4.440 4.170 -0.000 0.000 0.295 242 I C 0.572 176.714 176.117 0.042 0.000 1.049 242 I CA -0.510 60.836 61.300 0.078 0.000 1.063 242 I CB 1.748 39.837 38.000 0.148 0.000 1.248 242 I HN 0.693 nan 8.210 nan 0.000 0.424 243 S N 4.183 119.880 115.700 -0.004 0.000 2.709 243 S HA 0.416 4.886 4.470 -0.000 0.000 0.302 243 S C 1.174 175.729 174.600 -0.074 0.000 1.127 243 S CA -0.534 57.626 58.200 -0.066 0.000 0.905 243 S CB 1.344 64.420 63.200 -0.206 0.000 1.151 243 S HN 0.743 nan 8.310 nan 0.000 0.510 244 H N 0.865 119.940 119.070 0.008 0.000 2.489 244 H HA -0.005 4.551 4.556 -0.000 0.000 0.295 244 H C 1.400 176.748 175.328 0.033 0.000 1.082 244 H CA 1.301 57.343 56.048 -0.010 0.000 1.295 244 H CB -0.301 29.449 29.762 -0.021 0.000 1.380 244 H HN 0.601 nan 8.280 nan 0.000 0.548 245 R N 0.688 120.984 120.500 -0.341 0.000 2.236 245 R HA -0.001 4.338 4.340 -0.000 0.000 0.208 245 R C -0.200 176.099 176.300 -0.003 0.000 1.036 245 R CA 0.359 56.383 56.100 -0.127 0.000 1.001 245 R CB 0.200 30.380 30.300 -0.201 0.000 0.896 245 R HN 0.317 nan 8.270 nan 0.000 0.464 246 D N 1.844 122.258 120.400 0.023 0.000 2.343 246 D HA 0.013 4.653 4.640 -0.000 0.000 0.255 246 D C 0.499 176.911 176.300 0.187 0.000 1.187 246 D CA 0.357 54.402 54.000 0.075 0.000 0.875 246 D CB 1.392 42.237 40.800 0.075 0.000 1.136 246 D HN 0.121 nan 8.370 nan 0.000 0.469 247 T N -0.203 114.382 114.554 0.052 0.000 2.788 247 T HA 0.251 4.601 4.350 -0.000 0.000 0.280 247 T C -1.752 172.800 174.700 -0.248 0.000 0.984 247 T CA -1.522 60.502 62.100 -0.127 0.000 0.972 247 T CB 1.206 69.967 68.868 -0.177 0.000 1.039 247 T HN -0.046 nan 8.240 nan 0.000 0.530 248 P HA -0.047 nan 4.420 nan 0.000 0.216 248 P C 1.634 178.721 177.300 -0.355 0.000 1.150 248 P CA 1.536 64.332 63.100 -0.506 0.000 0.837 248 P CB -0.341 30.838 31.700 -0.867 0.000 0.786 249 A N -0.191 122.445 122.820 -0.308 0.000 1.933 249 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 249 A C 1.981 179.443 177.584 -0.203 0.000 1.175 249 A CA 1.928 53.815 52.037 -0.250 0.000 0.628 249 A CB -1.318 17.570 19.000 -0.186 0.000 0.814 249 A HN 0.100 nan 8.150 nan 0.000 0.444 250 D N 0.160 120.474 120.400 -0.144 0.000 2.144 250 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 250 D C 1.949 178.211 176.300 -0.064 0.000 0.984 250 D CA 0.989 54.937 54.000 -0.087 0.000 0.834 250 D CB -0.307 40.467 40.800 -0.043 0.000 0.955 250 D HN 0.470 nan 8.370 nan 0.000 0.465 251 L N 0.451 121.653 121.223 -0.035 0.000 2.046 251 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 251 L C 2.580 179.431 176.870 -0.031 0.000 1.077 251 L CA 0.548 55.440 54.840 0.087 0.000 0.747 251 L CB -0.414 41.800 42.059 0.259 0.000 0.896 251 L HN -0.067 nan 8.230 nan 0.000 0.432 252 V N 0.004 119.711 119.914 -0.345 0.000 2.287 252 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 252 V C 2.694 178.607 176.094 -0.302 0.000 1.053 252 V CA 2.106 64.061 62.300 -0.574 0.000 1.027 252 V CB -0.695 30.702 31.823 -0.709 0.000 0.646 252 V HN 0.469 nan 8.190 nan 0.000 0.447 253 R N 0.263 120.631 120.500 -0.220 0.000 2.083 253 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 253 R C 2.401 178.625 176.300 -0.127 0.000 1.137 253 R CA 1.904 57.907 56.100 -0.162 0.000 0.951 253 R CB -0.210 30.019 30.300 -0.118 0.000 0.851 253 R HN 0.470 nan 8.270 nan 0.000 0.434 254 K N -0.731 119.618 120.400 -0.083 0.000 2.097 254 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 254 K C 2.066 178.627 176.600 -0.066 0.000 1.050 254 K CA 1.185 57.445 56.287 -0.046 0.000 0.938 254 K CB -0.219 32.283 32.500 0.003 0.000 0.718 254 K HN 0.396 nan 8.250 nan 0.000 0.442 255 G N 1.628 110.364 108.800 -0.106 0.000 2.446 255 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 255 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 255 G C 1.479 176.273 174.900 -0.176 0.000 1.168 255 G CA 0.606 45.585 45.100 -0.202 0.000 0.771 255 G HN 0.225 nan 8.290 nan 0.000 0.551 256 R N -0.004 120.342 120.500 -0.257 0.000 2.081 256 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 256 R C 2.282 178.544 176.300 -0.063 0.000 1.131 256 R CA 1.420 57.285 56.100 -0.391 0.000 0.960 256 R CB -0.374 29.502 30.300 -0.708 0.000 0.856 256 R HN 0.424 nan 8.270 nan 0.000 0.436 257 D N 0.560 120.928 120.400 -0.055 0.000 2.097 257 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 257 D C 1.673 177.987 176.300 0.023 0.000 0.989 257 D CA 0.854 54.855 54.000 0.002 0.000 0.827 257 D CB 0.036 40.826 40.800 -0.017 0.000 0.966 257 D HN 0.022 nan 8.370 nan 0.000 0.456 258 I N 0.835 121.408 120.570 0.005 0.000 2.315 258 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 258 I C 1.890 178.027 176.117 0.035 0.000 1.117 258 I CA 1.298 62.605 61.300 0.012 0.000 1.404 258 I CB -0.313 37.684 38.000 -0.005 0.000 1.071 258 I HN 0.087 nan 8.210 nan 0.000 0.419 259 E N 0.382 120.625 120.200 0.071 0.000 2.038 259 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 259 E C 2.273 178.935 176.600 0.103 0.000 1.000 259 E CA 1.686 58.158 56.400 0.119 0.000 0.803 259 E CB -0.288 29.560 29.700 0.246 0.000 0.750 259 E HN 0.573 nan 8.360 nan 0.000 0.448 260 R N 0.956 121.544 120.500 0.147 0.000 2.092 260 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 260 R C 2.164 178.491 176.300 0.045 0.000 1.119 260 R CA 1.200 57.359 56.100 0.099 0.000 0.970 260 R CB -0.358 30.027 30.300 0.141 0.000 0.864 260 R HN 0.009 nan 8.270 nan 0.000 0.440 261 R N 0.836 121.358 120.500 0.037 0.000 2.073 261 R HA -0.063 4.276 4.340 -0.000 0.000 0.234 261 R C 2.409 178.698 176.300 -0.019 0.000 1.134 261 R CA 1.784 57.889 56.100 0.008 0.000 0.952 261 R CB -0.409 29.895 30.300 0.007 0.000 0.850 261 R HN 0.076 nan 8.270 nan 0.000 0.433 262 V N 1.146 121.051 119.914 -0.015 0.000 2.358 262 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 262 V C 2.151 178.212 176.094 -0.055 0.000 1.047 262 V CA 1.371 63.650 62.300 -0.034 0.000 1.035 262 V CB -0.450 31.357 31.823 -0.027 0.000 0.658 262 V HN 0.232 nan 8.190 nan 0.000 0.452 263 L N 0.200 121.397 121.223 -0.043 0.000 2.017 263 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 263 L C 2.528 179.357 176.870 -0.068 0.000 1.073 263 L CA 2.168 56.971 54.840 -0.063 0.000 0.745 263 L CB -0.831 41.197 42.059 -0.051 0.000 0.894 263 L HN 0.269 nan 8.230 nan 0.000 0.432 264 S N -0.589 115.082 115.700 -0.047 0.000 2.370 264 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 264 S C 2.092 176.642 174.600 -0.083 0.000 1.033 264 S CA 1.553 59.727 58.200 -0.043 0.000 1.011 264 S CB -0.377 62.815 63.200 -0.013 0.000 0.852 264 S HN 0.455 nan 8.310 nan 0.000 0.457 265 R N 1.053 121.469 120.500 -0.141 0.000 2.075 265 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 265 R C 2.418 178.458 176.300 -0.433 0.000 1.126 265 R CA 1.196 57.117 56.100 -0.299 0.000 0.963 265 R CB -0.472 29.648 30.300 -0.300 0.000 0.858 265 R HN 0.364 nan 8.270 nan 0.000 0.435 266 A N 1.109 123.792 122.820 -0.229 0.000 1.908 266 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 266 A C 2.014 179.572 177.584 -0.043 0.000 1.181 266 A CA 1.329 53.307 52.037 -0.099 0.000 0.627 266 A CB -0.653 18.299 19.000 -0.080 0.000 0.818 266 A HN 0.383 nan 8.150 nan 0.000 0.445 267 L N -0.595 120.592 121.223 -0.060 0.000 2.046 267 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 267 L C 2.336 179.239 176.870 0.055 0.000 1.077 267 L CA 2.894 57.728 54.840 -0.011 0.000 0.747 267 L CB -1.034 41.002 42.059 -0.037 0.000 0.896 267 L HN 0.662 nan 8.230 nan 0.000 0.432 268 H N -1.737 117.287 119.070 -0.077 0.000 2.319 268 H HA -0.246 4.310 4.556 -0.000 0.000 0.299 268 H C 1.938 177.311 175.328 0.075 0.000 1.092 268 H CA 2.515 58.536 56.048 -0.045 0.000 1.302 268 H CB -0.333 29.345 29.762 -0.141 0.000 1.373 268 H HN 0.412 nan 8.280 nan 0.000 0.497 269 Y N -0.466 119.818 120.300 -0.026 0.000 2.181 269 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 269 Y C 2.898 178.784 175.900 -0.022 0.000 1.146 269 Y CA 1.591 59.655 58.100 -0.060 0.000 1.164 269 Y CB -1.343 37.136 38.460 0.031 0.000 0.982 269 Y HN 0.499 nan 8.280 nan 0.000 0.515 270 H N -0.222 118.924 119.070 0.126 0.000 2.293 270 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 270 H C 2.014 177.374 175.328 0.053 0.000 1.082 270 H CA 1.952 58.065 56.048 0.108 0.000 1.308 270 H CB -0.384 29.442 29.762 0.107 0.000 1.375 270 H HN 0.214 nan 8.280 nan 0.000 0.495 271 L N -0.173 121.152 121.223 0.169 0.000 2.191 271 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 271 L C 1.413 178.291 176.870 0.014 0.000 1.103 271 L CA 1.184 56.083 54.840 0.099 0.000 0.769 271 L CB -0.134 41.986 42.059 0.101 0.000 0.908 271 L HN 0.345 nan 8.230 nan 0.000 0.438 272 D N -0.127 120.232 120.400 -0.069 0.000 2.325 272 D HA 0.004 4.643 4.640 -0.000 0.000 0.225 272 D C -0.270 176.027 176.300 -0.005 0.000 1.096 272 D CA -0.028 53.931 54.000 -0.070 0.000 0.844 272 D CB -0.187 40.483 40.800 -0.216 0.000 0.925 272 D HN 0.171 nan 8.370 nan 0.000 0.513 273 D N -0.406 119.989 120.400 -0.008 0.000 2.689 273 D HA -0.212 4.428 4.640 -0.000 0.000 0.237 273 D C 0.776 177.117 176.300 0.070 0.000 1.148 273 D CA 0.388 54.397 54.000 0.014 0.000 0.656 273 D CB -0.456 40.380 40.800 0.059 0.000 1.050 273 D HN 0.332 nan 8.370 nan 0.000 0.426 274 R N -0.553 119.984 120.500 0.061 0.000 2.397 274 R HA 0.206 4.546 4.340 -0.000 0.000 0.241 274 R C -0.154 176.157 176.300 0.018 0.000 0.914 274 R CA 0.067 56.218 56.100 0.086 0.000 1.071 274 R CB 1.134 31.462 30.300 0.047 0.000 1.116 274 R HN 0.065 nan 8.270 nan 0.000 0.524 275 V N 2.166 122.096 119.914 0.027 0.000 2.417 275 V HA 0.443 4.562 4.120 -0.000 0.000 0.291 275 V C -0.258 175.860 176.094 0.039 0.000 1.024 275 V CA -0.670 61.646 62.300 0.027 0.000 0.861 275 V CB 2.068 33.997 31.823 0.177 0.000 0.985 275 V HN 0.076 nan 8.190 nan 0.000 0.436 276 I N 4.913 125.484 120.570 0.002 0.000 2.498 276 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 276 I C -0.389 175.770 176.117 0.071 0.000 1.032 276 I CA -0.638 60.711 61.300 0.082 0.000 1.073 276 I CB 2.100 40.235 38.000 0.224 0.000 1.251 276 I HN 0.375 nan 8.210 nan 0.000 0.426 277 L N 5.065 126.341 121.223 0.089 0.000 2.456 277 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 277 L C 0.286 177.255 176.870 0.164 0.000 1.189 277 L CA 0.263 55.150 54.840 0.078 0.000 0.846 277 L CB 0.158 42.220 42.059 0.005 0.000 1.111 277 L HN 0.586 nan 8.230 nan 0.000 0.475 278 N N 1.806 120.565 118.700 0.100 0.000 2.791 278 N HA 0.313 5.053 4.740 -0.000 0.000 0.265 278 N C 0.201 175.749 175.510 0.062 0.000 1.580 278 N CA 0.624 53.759 53.050 0.143 0.000 0.809 278 N CB 0.772 39.270 38.487 0.018 0.000 1.178 278 N HN 0.808 nan 8.380 nan 0.000 0.499 279 G N 2.471 111.286 108.800 0.024 0.000 2.602 279 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.310 279 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.310 279 G C 0.847 175.769 174.900 0.038 0.000 1.183 279 G CA 0.493 45.603 45.100 0.018 0.000 0.979 279 G HN 0.562 nan 8.290 nan 0.000 0.545 280 R N 1.209 121.733 120.500 0.041 0.000 2.313 280 R HA 0.231 4.570 4.340 -0.000 0.000 0.199 280 R C 1.023 177.352 176.300 0.047 0.000 0.958 280 R CA 0.860 56.987 56.100 0.045 0.000 1.047 280 R CB 0.039 30.360 30.300 0.036 0.000 0.955 280 R HN 0.433 nan 8.270 nan 0.000 0.481 281 K N -0.239 120.185 120.400 0.039 0.000 2.331 281 K HA 0.367 4.687 4.320 -0.000 0.000 0.238 281 K C -0.285 176.321 176.600 0.010 0.000 1.058 281 K CA -0.750 55.547 56.287 0.017 0.000 0.871 281 K CB 1.875 34.369 32.500 -0.011 0.000 1.292 281 K HN -0.122 nan 8.250 nan 0.000 0.470 282 T N -2.604 111.924 114.554 -0.043 0.000 2.907 282 T HA 0.519 4.868 4.350 -0.000 0.000 0.292 282 T C -0.703 173.832 174.700 -0.275 0.000 1.043 282 T CA -0.793 61.253 62.100 -0.090 0.000 1.003 282 T CB 1.401 70.265 68.868 -0.006 0.000 1.084 282 T HN 0.152 nan 8.240 nan 0.000 0.483 283 V N 2.188 121.849 119.914 -0.421 0.000 2.370 283 V HA 0.555 4.675 4.120 -0.000 0.000 0.283 283 V C -0.497 175.235 176.094 -0.604 0.000 1.023 283 V CA -0.658 61.224 62.300 -0.696 0.000 0.857 283 V CB 1.476 32.636 31.823 -1.106 0.000 0.985 283 V HN 0.868 nan 8.190 nan 0.000 0.443 284 V N 5.821 125.378 119.914 -0.596 0.000 2.349 284 V HA 0.421 4.541 4.120 -0.000 0.000 0.284 284 V C -0.627 175.175 176.094 -0.486 0.000 1.014 284 V CA -0.477 61.531 62.300 -0.488 0.000 0.826 284 V CB 1.239 32.812 31.823 -0.417 0.000 1.009 284 V HN 0.671 nan 8.190 nan 0.000 0.431 285 F N 4.056 123.874 119.950 -0.221 0.000 2.462 285 F HA 0.360 4.887 4.527 -0.000 0.000 0.354 285 F C 1.417 177.100 175.800 -0.195 0.000 1.192 285 F CA -0.481 57.417 58.000 -0.170 0.000 1.173 285 F CB 0.347 39.296 39.000 -0.084 0.000 1.402 285 F HN 0.574 nan 8.300 nan 0.000 0.595 286 T N 0.000 114.508 114.554 -0.076 0.000 3.816 286 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 286 T CA 0.000 62.040 62.100 -0.100 0.000 1.349 286 T CB 0.000 68.775 68.868 -0.155 0.000 0.612 286 T HN 0.000 nan 8.240 nan 0.000 0.658