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 3kn2_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.090 176.094 -0.007 0.000 1.182 29 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 29 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 30 E N 1.459 121.655 120.200 -0.005 0.000 2.195 30 E HA 0.707 5.057 4.350 -0.000 0.000 0.271 30 E C -0.015 176.583 176.600 -0.003 0.000 0.923 30 E CA -0.596 55.800 56.400 -0.006 0.000 0.790 30 E CB 2.616 32.314 29.700 -0.004 0.000 1.155 30 E HN 0.910 nan 8.360 nan 0.000 0.402 31 G N 1.173 109.970 108.800 -0.004 0.000 2.400 31 G HA2 0.239 4.199 3.960 -0.000 0.000 0.333 31 G HA3 0.239 4.199 3.960 -0.000 0.000 0.333 31 G C -0.022 174.884 174.900 0.010 0.000 1.143 31 G CA -0.361 44.739 45.100 0.000 0.000 0.914 31 G HN 0.447 nan 8.290 nan 0.000 0.480 32 E N -0.103 120.108 120.200 0.019 0.000 2.250 32 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 32 E C 0.722 177.350 176.600 0.048 0.000 0.986 32 E CA 0.344 56.765 56.400 0.035 0.000 0.849 32 E CB 0.587 30.309 29.700 0.037 0.000 0.797 32 E HN 0.230 nan 8.360 nan 0.000 0.482 33 V N 1.837 121.772 119.914 0.035 0.000 2.459 33 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 33 V C -0.614 175.487 176.094 0.010 0.000 1.029 33 V CA -0.851 61.472 62.300 0.039 0.000 0.874 33 V CB 1.575 33.421 31.823 0.038 0.000 0.985 33 V HN 0.010 nan 8.190 nan 0.000 0.438 34 Q N 3.706 123.509 119.800 0.006 0.000 2.282 34 Q HA 0.612 4.952 4.340 -0.000 0.000 0.260 34 Q C -0.698 175.259 176.000 -0.072 0.000 0.964 34 Q CA -0.202 55.577 55.803 -0.040 0.000 0.880 34 Q CB 2.238 30.943 28.738 -0.055 0.000 1.286 34 Q HN 0.663 nan 8.270 nan 0.000 0.445 35 I N 3.282 123.792 120.570 -0.100 0.000 2.291 35 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 35 I C -0.125 175.870 176.117 -0.202 0.000 1.050 35 I CA -0.883 60.336 61.300 -0.135 0.000 1.245 35 I CB 0.221 38.154 38.000 -0.113 0.000 1.405 35 I HN 0.360 nan 8.210 nan 0.000 0.478 36 V N 2.503 122.217 119.914 -0.333 0.000 3.096 36 V HA 0.803 4.923 4.120 -0.000 0.000 0.319 36 V C -0.049 175.743 176.094 -0.503 0.000 1.103 36 V CA -0.317 61.715 62.300 -0.446 0.000 1.016 36 V CB 1.981 33.461 31.823 -0.572 0.000 1.090 36 V HN 0.661 nan 8.190 nan 0.000 0.449 37 S N 0.602 116.092 115.700 -0.350 0.000 2.541 37 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 37 S C -0.302 174.276 174.600 -0.038 0.000 1.133 37 S CA -0.268 57.838 58.200 -0.158 0.000 0.876 37 S CB 2.005 65.156 63.200 -0.081 0.000 1.105 37 S HN 1.365 nan 8.310 nan 0.000 0.470 38 T N -1.311 113.307 114.554 0.106 0.000 2.905 38 T HA 0.790 5.140 4.350 -0.000 0.000 0.283 38 T C 1.290 176.035 174.700 0.076 0.000 1.031 38 T CA -0.279 61.890 62.100 0.116 0.000 1.002 38 T CB 1.017 70.006 68.868 0.202 0.000 1.200 38 T HN 0.606 nan 8.240 nan 0.000 0.560 39 A N 0.506 123.359 122.820 0.056 0.000 1.978 39 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 39 A C 2.313 179.924 177.584 0.046 0.000 1.170 39 A CA 2.301 54.361 52.037 0.038 0.000 0.636 39 A CB -1.601 17.416 19.000 0.028 0.000 0.810 39 A HN 1.053 nan 8.150 nan 0.000 0.448 40 T N -2.705 111.886 114.554 0.061 0.000 3.033 40 T HA 0.214 4.564 4.350 -0.000 0.000 0.248 40 T C 0.805 175.553 174.700 0.080 0.000 1.040 40 T CA 0.524 62.658 62.100 0.057 0.000 1.133 40 T CB -0.149 68.745 68.868 0.042 0.000 0.895 40 T HN 0.731 nan 8.240 nan 0.000 0.465 41 Q N 0.128 120.006 119.800 0.130 0.000 2.615 41 Q HA 0.660 5.000 4.340 -0.000 0.000 0.298 41 Q C -1.738 174.423 176.000 0.268 0.000 1.023 41 Q CA -1.080 54.830 55.803 0.179 0.000 0.768 41 Q CB 1.650 30.486 28.738 0.164 0.000 1.500 41 Q HN 0.036 nan 8.270 nan 0.000 0.441 42 T N 1.315 116.033 114.554 0.273 0.000 2.876 42 T HA 0.778 5.128 4.350 -0.000 0.000 0.289 42 T C -0.982 173.927 174.700 0.348 0.000 1.014 42 T CA -0.440 61.770 62.100 0.184 0.000 0.986 42 T CB 0.667 69.569 68.868 0.057 0.000 1.021 42 T HN 0.573 nan 8.240 nan 0.000 0.458 43 F N -0.085 119.875 119.950 0.016 0.000 3.461 43 F HA 0.806 5.333 4.527 -0.000 0.000 0.328 43 F C -2.290 173.528 175.800 0.030 0.000 1.160 43 F CA -1.666 56.349 58.000 0.026 0.000 0.879 43 F CB 0.619 39.633 39.000 0.024 0.000 1.559 43 F HN 0.400 nan 8.300 nan 0.000 0.510 44 L N 0.944 122.258 121.223 0.151 0.000 2.301 44 L HA 0.970 5.310 4.340 -0.000 0.000 0.264 44 L C -0.644 176.313 176.870 0.145 0.000 1.016 44 L CA -1.245 53.629 54.840 0.055 0.000 0.821 44 L CB 1.876 44.002 42.059 0.111 0.000 1.346 44 L HN 1.001 nan 8.230 nan 0.000 0.429 45 A N 0.067 122.954 122.820 0.112 0.000 2.498 45 A HA 0.867 5.187 4.320 -0.000 0.000 0.298 45 A C -0.977 176.715 177.584 0.180 0.000 1.075 45 A CA -0.439 51.724 52.037 0.210 0.000 0.714 45 A CB 1.968 21.101 19.000 0.221 0.000 1.299 45 A HN 0.575 nan 8.150 nan 0.000 0.407 46 T N 0.884 115.584 114.554 0.243 0.000 2.879 46 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 46 T C -0.749 174.121 174.700 0.284 0.000 0.993 46 T CA -0.222 62.010 62.100 0.219 0.000 0.975 46 T CB 0.828 69.821 68.868 0.208 0.000 0.981 46 T HN 0.697 nan 8.240 nan 0.000 0.439 47 C N 4.514 123.932 119.300 0.197 0.000 2.373 47 C HA 0.573 5.033 4.460 -0.000 0.000 0.354 47 C C 0.264 175.391 174.990 0.230 0.000 1.249 47 C CA -0.706 58.424 59.018 0.187 0.000 1.784 47 C CB -1.794 26.003 27.740 0.096 0.000 2.408 47 C HN 0.710 nan 8.230 nan 0.000 0.542 48 I N 3.781 124.576 120.570 0.375 0.000 2.478 48 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 48 I C 0.124 176.454 176.117 0.355 0.000 1.042 48 I CA -0.303 61.192 61.300 0.325 0.000 1.067 48 I CB 1.168 39.336 38.000 0.280 0.000 1.233 48 I HN 0.789 nan 8.210 nan 0.000 0.431 49 N N 4.603 123.416 118.700 0.187 0.000 2.738 49 N HA -0.212 4.527 4.740 -0.000 0.000 0.249 49 N C 0.918 176.513 175.510 0.141 0.000 1.047 49 N CA 0.526 53.668 53.050 0.152 0.000 0.707 49 N CB -0.574 38.013 38.487 0.167 0.000 0.937 49 N HN 1.201 nan 8.380 nan 0.000 0.545 50 G N -2.242 106.617 108.800 0.098 0.000 2.184 50 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 50 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 50 G C 0.095 175.003 174.900 0.013 0.000 0.975 50 G CA 0.485 45.618 45.100 0.056 0.000 0.642 50 G HN 0.441 nan 8.290 nan 0.000 0.536 51 V N -0.012 119.889 119.914 -0.021 0.000 2.628 51 V HA 0.615 4.735 4.120 -0.000 0.000 0.306 51 V C 0.587 176.465 176.094 -0.361 0.000 1.045 51 V CA -0.546 61.574 62.300 -0.300 0.000 0.905 51 V CB 1.901 33.294 31.823 -0.717 0.000 0.997 51 V HN 0.572 nan 8.190 nan 0.000 0.436 52 C N 5.798 124.939 119.300 -0.264 0.000 2.200 52 C HA 0.603 5.063 4.460 -0.000 0.000 0.328 52 C C -0.458 174.531 174.990 -0.001 0.000 1.148 52 C CA -0.909 58.107 59.018 -0.002 0.000 1.624 52 C CB -1.485 26.351 27.740 0.160 0.000 2.167 52 C HN 0.808 nan 8.230 nan 0.000 0.484 53 W N 3.951 125.361 121.300 0.183 0.000 2.448 53 W HA 0.680 5.340 4.660 -0.000 0.000 0.339 53 W C 0.643 177.247 176.519 0.141 0.000 1.124 53 W CA -0.253 57.157 57.345 0.108 0.000 1.262 53 W CB 1.230 30.728 29.460 0.062 0.000 1.251 53 W HN 0.619 nan 8.180 nan 0.000 0.597 54 T N -0.477 114.280 114.554 0.337 0.000 2.693 54 T HA 0.393 4.743 4.350 -0.000 0.000 0.304 54 T C -1.382 173.391 174.700 0.122 0.000 1.471 54 T CA -0.806 61.461 62.100 0.278 0.000 0.993 54 T CB 0.422 69.562 68.868 0.453 0.000 1.554 54 T HN 0.490 nan 8.240 nan 0.000 0.496 55 V N 2.649 122.562 119.914 -0.002 0.000 2.530 55 V HA 0.413 4.533 4.120 -0.000 0.000 0.282 55 V C 1.158 177.098 176.094 -0.256 0.000 1.048 55 V CA -0.342 61.816 62.300 -0.236 0.000 0.997 55 V CB 0.354 31.761 31.823 -0.692 0.000 0.987 55 V HN 0.923 nan 8.190 nan 0.000 0.477 56 Y N 4.612 124.785 120.300 -0.211 0.000 2.315 56 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 56 Y C 2.422 178.243 175.900 -0.132 0.000 1.154 56 Y CA 2.361 60.380 58.100 -0.134 0.000 1.229 56 Y CB -0.218 38.206 38.460 -0.061 0.000 0.980 56 Y HN 0.917 nan 8.280 nan 0.000 0.540 57 H N -2.984 116.012 119.070 -0.123 0.000 2.559 57 H HA 0.150 4.706 4.556 -0.000 0.000 0.273 57 H C 1.869 176.968 175.328 -0.382 0.000 1.000 57 H CA 0.887 56.805 56.048 -0.217 0.000 1.195 57 H CB -0.228 29.456 29.762 -0.130 0.000 1.368 57 H HN 0.437 nan 8.280 nan 0.000 0.592 58 G N 0.243 108.636 108.800 -0.679 0.000 2.641 58 G HA2 0.196 4.156 3.960 -0.000 0.000 0.207 58 G HA3 0.196 4.156 3.960 -0.000 0.000 0.207 58 G C 1.709 176.252 174.900 -0.596 0.000 1.137 58 G CA 0.458 44.875 45.100 -1.139 0.000 0.824 58 G HN 0.510 nan 8.290 nan 0.000 0.547 59 A N -0.369 122.293 122.820 -0.263 0.000 1.956 59 A HA 0.533 4.853 4.320 -0.000 0.000 0.212 59 A C 1.933 179.448 177.584 -0.115 0.000 1.188 59 A CA 1.543 53.644 52.037 0.107 0.000 0.675 59 A CB -0.614 18.586 19.000 0.333 0.000 0.845 59 A HN 1.704 nan 8.150 nan 0.000 0.455 60 G N -0.686 107.819 108.800 -0.492 0.000 2.536 60 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 60 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 60 G C 0.763 175.449 174.900 -0.357 0.000 1.152 60 G CA 1.430 46.039 45.100 -0.818 0.000 0.970 60 G HN 1.363 nan 8.290 nan 0.000 0.549 61 T N -1.279 113.230 114.554 -0.075 0.000 3.174 61 T HA 0.531 4.881 4.350 -0.000 0.000 0.269 61 T C 0.883 175.649 174.700 0.109 0.000 1.017 61 T CA 0.607 62.758 62.100 0.084 0.000 0.899 61 T CB 0.329 69.272 68.868 0.124 0.000 1.077 61 T HN 0.676 nan 8.240 nan 0.000 0.552 62 R N 1.414 121.993 120.500 0.132 0.000 2.756 62 R HA 0.285 4.625 4.340 -0.000 0.000 0.264 62 R C 0.414 176.938 176.300 0.373 0.000 1.026 62 R CA 0.277 56.502 56.100 0.208 0.000 1.121 62 R CB 0.311 30.741 30.300 0.216 0.000 0.999 62 R HN 0.244 nan 8.270 nan 0.000 0.449 63 T N 1.905 116.614 114.554 0.258 0.000 2.902 63 T HA 0.403 4.753 4.350 -0.000 0.000 0.280 63 T C -0.159 174.556 174.700 0.024 0.000 0.992 63 T CA -0.726 61.524 62.100 0.250 0.000 1.015 63 T CB 0.624 69.555 68.868 0.104 0.000 1.044 63 T HN 0.445 nan 8.240 nan 0.000 0.520 64 I N 2.471 122.849 120.570 -0.320 0.000 2.460 64 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 64 I C 0.290 176.193 176.117 -0.356 0.000 0.989 64 I CA -0.958 59.944 61.300 -0.662 0.000 1.173 64 I CB 1.364 38.507 38.000 -1.429 0.000 1.338 64 I HN 0.810 nan 8.210 nan 0.000 0.456 65 A N 5.194 127.838 122.820 -0.294 0.000 2.407 65 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 65 A C -0.160 177.317 177.584 -0.179 0.000 1.082 65 A CA 0.256 52.180 52.037 -0.189 0.000 0.785 65 A CB 0.337 19.245 19.000 -0.154 0.000 1.020 65 A HN 0.807 nan 8.150 nan 0.000 0.489 66 S N 1.235 116.860 115.700 -0.125 0.000 2.596 66 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 66 S C -2.505 172.050 174.600 -0.075 0.000 1.155 66 S CA -0.568 57.571 58.200 -0.103 0.000 0.827 66 S CB 1.629 64.771 63.200 -0.096 0.000 1.130 66 S HN 0.430 nan 8.310 nan 0.000 0.467 67 P HA 0.130 nan 4.420 nan 0.000 0.234 67 P C 0.225 177.500 177.300 -0.041 0.000 1.167 67 P CA 0.659 63.729 63.100 -0.049 0.000 0.763 67 P CB -0.077 31.597 31.700 -0.044 0.000 0.835 68 K N 0.004 120.378 120.400 -0.043 0.000 2.440 68 K HA 0.422 4.741 4.320 -0.000 0.000 0.206 68 K C 0.723 177.302 176.600 -0.035 0.000 1.025 68 K CA 0.119 56.386 56.287 -0.035 0.000 1.135 68 K CB 0.661 33.142 32.500 -0.032 0.000 0.856 68 K HN 0.138 nan 8.250 nan 0.000 0.502 69 G N 2.707 111.482 108.800 -0.042 0.000 2.592 69 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.684 69 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.684 69 G C -3.120 171.749 174.900 -0.051 0.000 1.291 69 G CA -1.239 43.837 45.100 -0.040 0.000 0.891 69 G HN -0.068 nan 8.290 nan 0.000 0.544 70 P HA 0.449 nan 4.420 nan 0.000 0.275 70 P C 0.106 177.384 177.300 -0.037 0.000 1.227 70 P CA 0.138 63.205 63.100 -0.054 0.000 0.781 70 P CB 1.585 33.267 31.700 -0.031 0.000 0.906 71 V N 4.187 124.071 119.914 -0.049 0.000 2.459 71 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 71 V C 0.224 176.368 176.094 0.084 0.000 1.029 71 V CA -1.187 61.110 62.300 -0.005 0.000 0.874 71 V CB 0.839 32.645 31.823 -0.028 0.000 0.985 71 V HN 0.523 nan 8.190 nan 0.000 0.438 72 I N 2.986 123.615 120.570 0.099 0.000 2.823 72 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 72 I C 0.435 176.675 176.117 0.205 0.000 1.091 72 I CA -0.417 60.974 61.300 0.152 0.000 1.365 72 I CB 0.478 38.518 38.000 0.066 0.000 1.427 72 I HN 0.730 nan 8.210 nan 0.000 0.583 73 Q N 3.527 123.420 119.800 0.156 0.000 2.330 73 Q HA 0.103 4.443 4.340 -0.000 0.000 0.279 73 Q C 0.365 176.275 176.000 -0.150 0.000 1.024 73 Q CA 0.198 55.953 55.803 -0.081 0.000 0.900 73 Q CB 1.314 29.908 28.738 -0.240 0.000 1.221 73 Q HN 0.738 nan 8.270 nan 0.000 0.396 74 M N 1.220 120.650 119.600 -0.284 0.000 2.287 74 M HA 0.009 4.489 4.480 -0.000 0.000 0.266 74 M C -0.510 175.338 176.300 -0.753 0.000 1.079 74 M CA 1.194 56.163 55.300 -0.553 0.000 1.146 74 M CB 0.541 32.686 32.600 -0.758 0.000 1.374 74 M HN 0.519 nan 8.290 nan 0.000 0.435 75 Y N -1.308 118.910 120.300 -0.135 0.000 2.524 75 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 75 Y C -0.594 175.268 175.900 -0.064 0.000 1.005 75 Y CA -1.379 56.693 58.100 -0.048 0.000 1.025 75 Y CB 1.796 40.295 38.460 0.065 0.000 1.275 75 Y HN -0.267 nan 8.280 nan 0.000 0.460 76 T N 2.176 116.813 114.554 0.138 0.000 3.293 76 T HA 0.239 4.589 4.350 -0.000 0.000 0.320 76 T C -1.480 173.224 174.700 0.007 0.000 0.995 76 T CA -0.942 61.190 62.100 0.053 0.000 1.041 76 T CB 0.822 69.707 68.868 0.028 0.000 1.058 76 T HN 0.556 nan 8.240 nan 0.000 0.453 77 N N 3.195 121.871 118.700 -0.040 0.000 2.727 77 N HA 0.178 4.918 4.740 -0.000 0.000 0.252 77 N C 1.055 176.437 175.510 -0.214 0.000 1.283 77 N CA -0.368 52.625 53.050 -0.095 0.000 0.782 77 N CB 0.957 39.427 38.487 -0.029 0.000 1.199 77 N HN 0.316 nan 8.380 nan 0.000 0.520 78 V N 1.244 120.901 119.914 -0.428 0.000 2.453 78 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 78 V C 1.916 177.848 176.094 -0.269 0.000 1.068 78 V CA 2.192 64.112 62.300 -0.634 0.000 1.070 78 V CB -0.541 30.850 31.823 -0.720 0.000 0.664 78 V HN 0.583 nan 8.190 nan 0.000 0.461 79 D N -0.251 120.043 120.400 -0.177 0.000 2.097 79 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 79 D C 2.208 178.462 176.300 -0.077 0.000 0.989 79 D CA 1.230 55.168 54.000 -0.104 0.000 0.827 79 D CB -0.043 40.708 40.800 -0.083 0.000 0.966 79 D HN 0.390 nan 8.370 nan 0.000 0.456 80 Q N -0.207 119.548 119.800 -0.075 0.000 2.451 80 Q HA -0.011 4.329 4.340 -0.000 0.000 0.206 80 Q C 0.188 176.172 176.000 -0.026 0.000 0.947 80 Q CA 0.823 56.593 55.803 -0.055 0.000 0.937 80 Q CB 0.303 29.003 28.738 -0.064 0.000 1.025 80 Q HN 0.356 nan 8.270 nan 0.000 0.511 81 D N -0.427 119.961 120.400 -0.021 0.000 2.835 81 D HA -0.173 4.467 4.640 -0.000 0.000 0.230 81 D C -1.345 174.994 176.300 0.065 0.000 1.130 81 D CA 0.277 54.314 54.000 0.061 0.000 0.738 81 D CB -1.136 39.724 40.800 0.100 0.000 1.090 81 D HN 0.196 nan 8.370 nan 0.000 0.433 82 L N 0.052 121.305 121.223 0.049 0.000 2.381 82 L HA 0.802 5.142 4.340 -0.000 0.000 0.268 82 L C -0.732 176.215 176.870 0.128 0.000 0.997 82 L CA -0.755 54.136 54.840 0.085 0.000 0.818 82 L CB 2.080 44.163 42.059 0.040 0.000 1.310 82 L HN 0.081 nan 8.230 nan 0.000 0.416 83 V N 0.675 120.665 119.914 0.127 0.000 3.078 83 V HA 1.089 5.209 4.120 -0.000 0.000 0.311 83 V C -0.502 175.545 176.094 -0.079 0.000 1.138 83 V CA -0.025 62.257 62.300 -0.030 0.000 1.007 83 V CB 1.603 33.269 31.823 -0.262 0.000 1.045 83 V HN 1.064 nan 8.190 nan 0.000 0.432 84 G N 1.547 110.164 108.800 -0.305 0.000 2.753 84 G HA2 0.617 4.577 3.960 -0.000 0.000 0.295 84 G HA3 0.617 4.577 3.960 -0.000 0.000 0.295 84 G C -1.541 173.091 174.900 -0.447 0.000 1.437 84 G CA -0.514 44.310 45.100 -0.460 0.000 1.094 84 G HN 0.744 nan 8.290 nan 0.000 0.540 85 W N 0.739 121.909 121.300 -0.217 0.000 2.762 85 W HA 0.453 5.113 4.660 -0.000 0.000 0.355 85 W C -2.414 173.978 176.519 -0.211 0.000 1.124 85 W CA -2.102 55.138 57.345 -0.175 0.000 1.141 85 W CB 1.778 31.173 29.460 -0.107 0.000 1.432 85 W HN 0.272 nan 8.180 nan 0.000 0.586 86 P HA 0.078 nan 4.420 nan 0.000 0.268 86 P C -0.272 177.033 177.300 0.008 0.000 1.205 86 P CA 0.250 63.349 63.100 -0.001 0.000 0.771 86 P CB 0.406 32.101 31.700 -0.009 0.000 0.858 87 A N 5.766 128.578 122.820 -0.015 0.000 2.567 87 A HA 0.223 4.543 4.320 -0.000 0.000 0.240 87 A C -1.532 176.039 177.584 -0.022 0.000 1.053 87 A CA -0.471 51.561 52.037 -0.009 0.000 0.755 87 A CB -1.179 17.820 19.000 -0.001 0.000 0.978 87 A HN 0.432 nan 8.150 nan 0.000 0.507 88 P HA 0.160 nan 4.420 nan 0.000 0.279 88 P C -0.579 176.693 177.300 -0.048 0.000 1.282 88 P CA -0.422 62.639 63.100 -0.064 0.000 0.788 88 P CB 0.504 32.143 31.700 -0.101 0.000 1.139 89 Q N -0.981 118.787 119.800 -0.054 0.000 2.352 89 Q HA 0.400 4.740 4.340 -0.000 0.000 0.260 89 Q C 0.952 176.928 176.000 -0.039 0.000 0.976 89 Q CA 0.643 56.421 55.803 -0.042 0.000 0.881 89 Q CB 0.147 28.859 28.738 -0.043 0.000 1.235 89 Q HN 0.860 nan 8.270 nan 0.000 0.419 90 G N 1.217 110.000 108.800 -0.029 0.000 2.136 90 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 90 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 90 G C -0.010 174.878 174.900 -0.020 0.000 0.989 90 G CA 0.300 45.385 45.100 -0.025 0.000 0.682 90 G HN 0.713 nan 8.290 nan 0.000 0.522 91 S N -1.079 114.612 115.700 -0.015 0.000 2.677 91 S HA 0.940 5.410 4.470 -0.000 0.000 0.304 91 S C -0.294 174.307 174.600 0.002 0.000 1.108 91 S CA -0.087 58.110 58.200 -0.005 0.000 0.944 91 S CB 2.319 65.517 63.200 -0.003 0.000 1.127 91 S HN 1.324 nan 8.310 nan 0.000 0.511 92 R N -0.017 120.489 120.500 0.011 0.000 2.668 92 R HA 0.725 5.065 4.340 -0.000 0.000 0.272 92 R C -1.174 175.142 176.300 0.026 0.000 1.019 92 R CA -0.718 55.390 56.100 0.014 0.000 0.894 92 R CB 1.339 31.644 30.300 0.008 0.000 1.228 92 R HN 0.511 nan 8.270 nan 0.000 0.460 93 S N 1.333 117.050 115.700 0.028 0.000 2.632 93 S HA 0.382 4.852 4.470 -0.000 0.000 0.271 93 S C -0.448 174.165 174.600 0.022 0.000 1.260 93 S CA -0.673 57.553 58.200 0.044 0.000 1.010 93 S CB 0.844 64.077 63.200 0.056 0.000 0.965 93 S HN 0.376 nan 8.310 nan 0.000 0.534 94 L N 1.836 123.079 121.223 0.034 0.000 2.360 94 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 94 L C 0.217 177.054 176.870 -0.055 0.000 1.057 94 L CA 0.169 55.004 54.840 -0.008 0.000 0.803 94 L CB 1.391 43.467 42.059 0.029 0.000 1.207 94 L HN 0.597 nan 8.230 nan 0.000 0.445 95 T N 4.636 119.078 114.554 -0.187 0.000 2.767 95 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 95 T C -2.464 172.118 174.700 -0.196 0.000 0.963 95 T CA -1.067 60.867 62.100 -0.277 0.000 1.019 95 T CB 1.192 69.688 68.868 -0.619 0.000 0.923 95 T HN 0.365 nan 8.240 nan 0.000 0.468 96 P HA 0.085 nan 4.420 nan 0.000 0.266 96 P C 0.056 177.410 177.300 0.090 0.000 1.195 96 P CA -0.531 62.572 63.100 0.005 0.000 0.768 96 P CB 0.355 32.055 31.700 -0.000 0.000 0.838 97 C N 3.174 122.540 119.300 0.110 0.000 2.676 97 C HA 0.261 4.721 4.460 -0.000 0.000 0.416 97 C C 1.528 176.576 174.990 0.098 0.000 1.299 97 C CA 1.071 60.175 59.018 0.143 0.000 2.048 97 C CB -0.989 26.796 27.740 0.075 0.000 2.713 97 C HN 0.799 nan 8.230 nan 0.000 0.624 98 T N -0.054 114.554 114.554 0.089 0.000 3.192 98 T HA 0.058 4.408 4.350 -0.000 0.000 0.295 98 T C 0.884 175.598 174.700 0.024 0.000 0.947 98 T CA 0.481 62.614 62.100 0.055 0.000 0.916 98 T CB -0.993 67.916 68.868 0.068 0.000 1.169 98 T HN 0.938 nan 8.240 nan 0.000 0.540 99 C N 0.538 119.842 119.300 0.005 0.000 2.590 99 C HA 0.694 5.154 4.460 -0.000 0.000 0.272 99 C C 2.358 177.349 174.990 0.001 0.000 1.338 99 C CA 0.111 59.123 59.018 -0.010 0.000 1.746 99 C CB -1.144 26.574 27.740 -0.038 0.000 2.020 99 C HN 0.939 nan 8.230 nan 0.000 0.531 100 G N 1.334 110.140 108.800 0.009 0.000 2.143 100 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 100 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 100 G C 0.202 175.109 174.900 0.011 0.000 0.991 100 G CA 0.634 45.742 45.100 0.014 0.000 0.689 100 G HN 0.942 nan 8.290 nan 0.000 0.522 101 S N -0.931 114.772 115.700 0.005 0.000 2.576 101 S HA 0.527 4.997 4.470 -0.000 0.000 0.272 101 S C 1.516 176.115 174.600 -0.001 0.000 1.352 101 S CA 0.798 59.000 58.200 0.003 0.000 1.021 101 S CB 0.964 64.169 63.200 0.008 0.000 0.887 101 S HN 0.558 nan 8.310 nan 0.000 0.542 102 S N 1.228 116.924 115.700 -0.008 0.000 2.559 102 S HA 0.202 4.672 4.470 -0.000 0.000 0.226 102 S C -0.613 173.951 174.600 -0.060 0.000 1.000 102 S CA -0.371 57.820 58.200 -0.015 0.000 0.948 102 S CB 0.129 63.328 63.200 -0.002 0.000 0.870 102 S HN 0.682 nan 8.310 nan 0.000 0.497 103 D N 2.461 122.818 120.400 -0.072 0.000 2.479 103 D HA 0.308 4.948 4.640 -0.000 0.000 0.218 103 D C -0.687 175.453 176.300 -0.267 0.000 1.131 103 D CA -0.151 53.749 54.000 -0.166 0.000 0.916 103 D CB 0.800 41.553 40.800 -0.078 0.000 1.022 103 D HN 0.093 nan 8.370 nan 0.000 0.515 104 L N 1.910 122.913 121.223 -0.367 0.000 2.387 104 L HA 0.406 4.746 4.340 -0.000 0.000 0.266 104 L C -0.469 175.995 176.870 -0.677 0.000 1.059 104 L CA -0.704 53.926 54.840 -0.348 0.000 0.801 104 L CB 0.379 42.278 42.059 -0.266 0.000 1.223 104 L HN 0.224 nan 8.230 nan 0.000 0.456 105 Y N 1.148 121.396 120.300 -0.086 0.000 2.354 105 Y HA 0.520 5.070 4.550 -0.000 0.000 0.330 105 Y C -0.577 175.271 175.900 -0.087 0.000 1.011 105 Y CA -0.720 57.340 58.100 -0.066 0.000 1.099 105 Y CB 1.815 40.250 38.460 -0.041 0.000 1.179 105 Y HN 0.317 nan 8.280 nan 0.000 0.442 106 L N 4.341 125.565 121.223 0.001 0.000 2.289 106 L HA 0.768 5.108 4.340 -0.000 0.000 0.285 106 L C -1.078 175.780 176.870 -0.020 0.000 1.049 106 L CA -0.493 54.302 54.840 -0.075 0.000 0.804 106 L CB 1.032 42.959 42.059 -0.219 0.000 1.195 106 L HN 0.441 nan 8.230 nan 0.000 0.428 107 V N 3.911 123.817 119.914 -0.014 0.000 2.398 107 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 107 V C 0.505 176.594 176.094 -0.009 0.000 1.026 107 V CA -0.299 62.005 62.300 0.006 0.000 0.868 107 V CB 1.299 33.136 31.823 0.024 0.000 0.982 107 V HN 0.937 nan 8.190 nan 0.000 0.443 108 T N 1.886 116.423 114.554 -0.028 0.000 2.862 108 T HA 0.334 4.684 4.350 -0.000 0.000 0.276 108 T C 1.186 175.851 174.700 -0.058 0.000 0.974 108 T CA -0.465 61.608 62.100 -0.044 0.000 0.966 108 T CB 0.908 69.704 68.868 -0.120 0.000 1.072 108 T HN 0.746 nan 8.240 nan 0.000 0.538 109 R N -0.241 120.184 120.500 -0.124 0.000 2.293 109 R HA -0.051 4.288 4.340 -0.000 0.000 0.219 109 R C 1.099 177.186 176.300 -0.355 0.000 1.091 109 R CA 1.133 57.092 56.100 -0.236 0.000 1.004 109 R CB -0.590 29.523 30.300 -0.313 0.000 0.865 109 R HN 0.698 nan 8.270 nan 0.000 0.469 110 H N 0.016 119.048 119.070 -0.065 0.000 2.529 110 H HA 0.348 4.904 4.556 -0.000 0.000 0.277 110 H C 0.894 176.195 175.328 -0.046 0.000 1.004 110 H CA 0.410 56.420 56.048 -0.062 0.000 1.167 110 H CB 1.123 30.825 29.762 -0.100 0.000 1.445 110 H HN 0.414 nan 8.280 nan 0.000 0.554 111 A N 0.762 123.596 122.820 0.024 0.000 3.080 111 A HA -0.186 4.134 4.320 -0.000 0.000 0.254 111 A C -0.047 177.556 177.584 0.031 0.000 1.277 111 A CA 0.754 52.804 52.037 0.021 0.000 1.065 111 A CB -1.717 17.297 19.000 0.024 0.000 1.160 111 A HN 0.345 nan 8.150 nan 0.000 0.886 112 D N -0.135 120.280 120.400 0.026 0.000 2.382 112 D HA 0.435 5.075 4.640 -0.000 0.000 0.245 112 D C 0.169 176.501 176.300 0.054 0.000 1.120 112 D CA 0.388 54.417 54.000 0.047 0.000 0.890 112 D CB 1.402 42.203 40.800 0.002 0.000 1.201 112 D HN 0.285 nan 8.370 nan 0.000 0.433 113 V N 3.498 123.466 119.914 0.090 0.000 2.398 113 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 113 V C 0.379 176.559 176.094 0.144 0.000 1.026 113 V CA -0.663 61.698 62.300 0.102 0.000 0.868 113 V CB 1.386 33.261 31.823 0.087 0.000 0.982 113 V HN 0.335 nan 8.190 nan 0.000 0.443 114 I N 6.767 127.412 120.570 0.125 0.000 2.410 114 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 114 I C -2.580 173.558 176.117 0.036 0.000 1.009 114 I CA -2.067 59.292 61.300 0.099 0.000 1.111 114 I CB 2.502 40.549 38.000 0.078 0.000 1.262 114 I HN 0.413 nan 8.210 nan 0.000 0.443 115 P HA 0.154 nan 4.420 nan 0.000 0.271 115 P C -0.894 176.286 177.300 -0.201 0.000 1.220 115 P CA -0.072 62.909 63.100 -0.197 0.000 0.768 115 P CB 0.890 32.529 31.700 -0.102 0.000 0.848 116 V N 4.708 124.443 119.914 -0.298 0.000 2.638 116 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 116 V C 0.038 176.022 176.094 -0.184 0.000 1.052 116 V CA -0.733 61.458 62.300 -0.182 0.000 0.885 116 V CB 2.299 34.034 31.823 -0.147 0.000 0.999 116 V HN 0.401 nan 8.190 nan 0.000 0.424 117 R N 3.812 124.253 120.500 -0.099 0.000 2.229 117 R HA 0.383 4.723 4.340 -0.000 0.000 0.328 117 R C -0.065 176.228 176.300 -0.012 0.000 1.009 117 R CA -0.624 55.434 56.100 -0.070 0.000 0.864 117 R CB 0.722 30.994 30.300 -0.047 0.000 1.085 117 R HN 0.745 nan 8.270 nan 0.000 0.453 118 R N 3.570 124.072 120.500 0.004 0.000 2.449 118 R HA 0.034 4.374 4.340 -0.000 0.000 0.296 118 R C 0.500 176.841 176.300 0.068 0.000 1.047 118 R CA 0.015 56.167 56.100 0.085 0.000 1.018 118 R CB 0.586 30.945 30.300 0.100 0.000 0.962 118 R HN 0.457 nan 8.270 nan 0.000 0.428 119 R N 2.343 122.890 120.500 0.079 0.000 2.225 119 R HA 0.255 4.595 4.340 -0.000 0.000 0.194 119 R C 0.506 176.822 176.300 0.027 0.000 0.957 119 R CA 0.606 56.730 56.100 0.040 0.000 1.042 119 R CB 1.019 31.336 30.300 0.029 0.000 1.004 119 R HN 0.802 nan 8.270 nan 0.000 0.509 120 G N -0.559 108.259 108.800 0.031 0.000 2.506 120 G HA2 0.056 4.016 3.960 -0.000 0.000 0.292 120 G HA3 0.056 4.016 3.960 -0.000 0.000 0.292 120 G C -0.442 174.432 174.900 -0.045 0.000 1.425 120 G CA -0.201 44.894 45.100 -0.010 0.000 0.788 120 G HN -0.079 nan 8.290 nan 0.000 0.490 121 D N -0.407 119.952 120.400 -0.067 0.000 2.248 121 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 121 D C 1.936 178.035 176.300 -0.335 0.000 1.013 121 D CA 3.047 56.987 54.000 -0.100 0.000 0.883 121 D CB 0.191 40.937 40.800 -0.090 0.000 0.915 121 D HN 0.651 nan 8.370 nan 0.000 0.448 122 S N -2.201 113.188 115.700 -0.519 0.000 2.941 122 S HA 0.310 4.780 4.470 -0.000 0.000 0.251 122 S C 0.179 174.197 174.600 -0.969 0.000 1.029 122 S CA -0.873 56.708 58.200 -1.032 0.000 1.062 122 S CB 0.616 63.494 63.200 -0.536 0.000 0.977 122 S HN 0.292 nan 8.310 nan 0.000 0.552 123 R N -0.368 119.797 120.500 -0.558 0.000 2.680 123 R HA 0.676 5.016 4.340 -0.000 0.000 0.269 123 R C -1.158 175.246 176.300 0.174 0.000 1.026 123 R CA -0.332 55.703 56.100 -0.108 0.000 0.889 123 R CB 1.434 31.693 30.300 -0.068 0.000 1.241 123 R HN 0.325 nan 8.270 nan 0.000 0.463 124 G N 0.534 109.469 108.800 0.225 0.000 2.704 124 G HA2 0.418 4.378 3.960 -0.000 0.000 0.293 124 G HA3 0.418 4.378 3.960 -0.000 0.000 0.293 124 G C -1.534 173.420 174.900 0.090 0.000 1.421 124 G CA -0.702 44.498 45.100 0.167 0.000 0.870 124 G HN 0.567 nan 8.290 nan 0.000 0.492 125 S N 0.768 116.492 115.700 0.042 0.000 2.451 125 S HA 0.637 5.107 4.470 -0.000 0.000 0.301 125 S C 0.149 174.745 174.600 -0.006 0.000 1.116 125 S CA -0.821 57.391 58.200 0.021 0.000 1.093 125 S CB 1.405 64.612 63.200 0.012 0.000 1.017 125 S HN 0.594 nan 8.310 nan 0.000 0.482 126 L N 3.287 124.507 121.223 -0.004 0.000 2.490 126 L HA 0.119 4.459 4.340 -0.000 0.000 0.274 126 L C 1.261 178.116 176.870 -0.026 0.000 1.201 126 L CA -0.356 54.471 54.840 -0.022 0.000 0.869 126 L CB 0.031 42.086 42.059 -0.007 0.000 1.123 126 L HN 0.760 nan 8.230 nan 0.000 0.484 127 L N 1.841 123.040 121.223 -0.040 0.000 2.551 127 L HA -0.022 4.318 4.340 -0.000 0.000 0.228 127 L C 0.218 177.074 176.870 -0.025 0.000 1.153 127 L CA 0.717 55.536 54.840 -0.034 0.000 0.851 127 L CB -0.225 41.808 42.059 -0.044 0.000 0.959 127 L HN 0.635 nan 8.230 nan 0.000 0.451 128 S N -0.960 114.725 115.700 -0.025 0.000 2.387 128 S HA 0.297 4.767 4.470 -0.000 0.000 0.211 128 S C -2.447 172.133 174.600 -0.033 0.000 1.055 128 S CA -0.883 57.299 58.200 -0.030 0.000 1.133 128 S CB 1.577 64.755 63.200 -0.037 0.000 1.235 128 S HN -0.153 nan 8.310 nan 0.000 0.425 129 P HA 0.118 nan 4.420 nan 0.000 0.264 129 P C -0.353 176.926 177.300 -0.035 0.000 1.179 129 P CA 0.066 63.159 63.100 -0.013 0.000 0.763 129 P CB 0.480 32.178 31.700 -0.005 0.000 0.806 130 R N 3.350 123.839 120.500 -0.019 0.000 2.807 130 R HA 0.501 4.841 4.340 -0.000 0.000 0.276 130 R C -2.607 173.703 176.300 0.017 0.000 0.979 130 R CA -2.485 53.581 56.100 -0.057 0.000 0.928 130 R CB 0.789 31.040 30.300 -0.083 0.000 1.191 130 R HN 0.293 nan 8.270 nan 0.000 0.471 131 P HA -0.005 nan 4.420 nan 0.000 0.268 131 P C 1.012 178.381 177.300 0.115 0.000 1.205 131 P CA -0.299 62.833 63.100 0.054 0.000 0.771 131 P CB 0.669 32.393 31.700 0.041 0.000 0.858 132 I N 3.577 124.211 120.570 0.106 0.000 2.300 132 I HA -0.325 3.845 4.170 -0.000 0.000 0.252 132 I C 2.120 178.333 176.117 0.160 0.000 1.119 132 I CA 2.248 63.628 61.300 0.132 0.000 1.384 132 I CB -1.010 37.051 38.000 0.102 0.000 1.062 132 I HN 0.416 nan 8.210 nan 0.000 0.426 133 S N -0.567 115.221 115.700 0.145 0.000 2.383 133 S HA -0.322 4.148 4.470 -0.000 0.000 0.229 133 S C 2.187 176.910 174.600 0.204 0.000 1.030 133 S CA 1.508 59.799 58.200 0.151 0.000 1.002 133 S CB -1.439 61.834 63.200 0.122 0.000 0.829 133 S HN 0.618 nan 8.310 nan 0.000 0.467 134 Y N 1.613 121.960 120.300 0.079 0.000 2.333 134 Y HA 0.109 4.659 4.550 -0.000 0.000 0.290 134 Y C 1.579 177.560 175.900 0.135 0.000 1.144 134 Y CA 0.934 59.085 58.100 0.085 0.000 1.228 134 Y CB -0.156 38.334 38.460 0.049 0.000 0.985 134 Y HN 0.220 nan 8.280 nan 0.000 0.542 135 L N -0.281 121.078 121.223 0.226 0.000 2.585 135 L HA 0.080 4.420 4.340 -0.000 0.000 0.226 135 L C 0.645 177.672 176.870 0.262 0.000 1.113 135 L CA 0.278 55.244 54.840 0.210 0.000 0.876 135 L CB -0.353 41.861 42.059 0.258 0.000 1.072 135 L HN -0.242 nan 8.230 nan 0.000 0.468 136 K N 0.658 121.182 120.400 0.207 0.000 2.436 136 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 136 K C 1.264 177.965 176.600 0.169 0.000 0.999 136 K CA 0.788 57.185 56.287 0.183 0.000 0.980 136 K CB 0.127 32.717 32.500 0.149 0.000 0.919 136 K HN 0.227 nan 8.250 nan 0.000 0.484 137 G N 1.458 110.357 108.800 0.166 0.000 2.162 137 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 137 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 137 G C 0.675 175.674 174.900 0.165 0.000 0.976 137 G CA 0.704 45.895 45.100 0.152 0.000 0.655 137 G HN 0.488 nan 8.290 nan 0.000 0.533 138 S N -0.085 115.760 115.700 0.241 0.000 2.540 138 S HA 0.359 4.829 4.470 -0.000 0.000 0.218 138 S C 1.178 176.036 174.600 0.430 0.000 0.977 138 S CA 0.455 58.844 58.200 0.316 0.000 0.918 138 S CB 0.515 63.914 63.200 0.332 0.000 0.806 138 S HN 0.541 nan 8.310 nan 0.000 0.496 139 S N 1.299 117.127 115.700 0.213 0.000 2.546 139 S HA 0.400 4.870 4.470 -0.000 0.000 0.290 139 S C 1.396 176.093 174.600 0.162 0.000 1.290 139 S CA 0.757 58.929 58.200 -0.046 0.000 1.069 139 S CB 0.625 63.744 63.200 -0.134 0.000 0.846 139 S HN 0.713 nan 8.310 nan 0.000 0.495 140 G N 2.303 111.197 108.800 0.157 0.000 2.232 140 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.226 140 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.226 140 G C 0.422 175.465 174.900 0.239 0.000 0.996 140 G CA -0.211 45.021 45.100 0.220 0.000 0.626 140 G HN 1.099 nan 8.290 nan 0.000 0.509 141 G N 0.898 109.864 108.800 0.277 0.000 2.651 141 G HA2 0.572 4.532 3.960 -0.000 0.000 0.260 141 G HA3 0.572 4.532 3.960 -0.000 0.000 0.260 141 G C -2.054 172.964 174.900 0.196 0.000 1.216 141 G CA -0.111 45.121 45.100 0.220 0.000 0.913 141 G HN 0.391 nan 8.290 nan 0.000 0.535 142 P HA 0.347 nan 4.420 nan 0.000 0.290 142 P C -1.006 176.307 177.300 0.021 0.000 1.283 142 P CA -0.657 62.489 63.100 0.076 0.000 0.869 142 P CB 2.062 33.799 31.700 0.063 0.000 1.100 143 L N 3.284 124.479 121.223 -0.047 0.000 2.280 143 L HA 0.378 4.718 4.340 -0.000 0.000 0.287 143 L C -0.055 176.756 176.870 -0.099 0.000 1.023 143 L CA -0.698 54.054 54.840 -0.148 0.000 0.819 143 L CB 0.863 42.679 42.059 -0.405 0.000 1.212 143 L HN 0.314 nan 8.230 nan 0.000 0.420 144 L N 3.447 124.665 121.223 -0.008 0.000 2.334 144 L HA 0.570 4.910 4.340 -0.000 0.000 0.270 144 L C 0.490 177.429 176.870 0.115 0.000 1.018 144 L CA -0.362 54.513 54.840 0.058 0.000 0.811 144 L CB 1.646 43.760 42.059 0.091 0.000 1.271 144 L HN 0.736 nan 8.230 nan 0.000 0.443 145 C N 0.190 119.553 119.300 0.104 0.000 2.352 145 C HA 0.580 5.040 4.460 -0.000 0.000 0.387 145 C C -1.251 173.832 174.990 0.156 0.000 1.294 145 C CA -1.408 57.679 59.018 0.114 0.000 2.137 145 C CB 0.794 28.556 27.740 0.036 0.000 2.146 145 C HN 0.746 nan 8.230 nan 0.000 0.559 146 P HA -0.005 nan 4.420 nan 0.000 0.220 146 P C 1.057 178.323 177.300 -0.056 0.000 1.144 146 P CA 2.416 65.556 63.100 0.065 0.000 0.800 146 P CB -0.099 31.641 31.700 0.066 0.000 0.772 147 A N -1.343 121.423 122.820 -0.090 0.000 2.345 147 A HA 0.496 4.816 4.320 -0.000 0.000 0.225 147 A C 1.617 179.170 177.584 -0.052 0.000 1.243 147 A CA 0.513 52.448 52.037 -0.169 0.000 0.875 147 A CB -1.057 17.685 19.000 -0.430 0.000 0.929 147 A HN 0.215 nan 8.150 nan 0.000 0.502 148 G N -0.704 108.103 108.800 0.012 0.000 2.155 148 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 148 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 148 G C 0.086 175.109 174.900 0.205 0.000 0.983 148 G CA 0.616 45.765 45.100 0.081 0.000 0.676 148 G HN 0.788 nan 8.290 nan 0.000 0.528 149 H N 0.156 119.228 119.070 0.004 0.000 2.505 149 H HA 0.536 5.092 4.556 -0.000 0.000 0.351 149 H C 0.849 176.177 175.328 -0.001 0.000 1.151 149 H CA -0.482 55.569 56.048 0.006 0.000 1.339 149 H CB 1.304 31.069 29.762 0.006 0.000 1.483 149 H HN 0.431 nan 8.280 nan 0.000 0.558 150 A N 2.420 125.294 122.820 0.091 0.000 2.451 150 A HA 0.158 4.478 4.320 -0.000 0.000 0.266 150 A C 0.902 178.489 177.584 0.005 0.000 1.119 150 A CA -0.355 51.700 52.037 0.029 0.000 0.786 150 A CB 0.105 19.111 19.000 0.010 0.000 1.061 150 A HN 0.563 nan 8.150 nan 0.000 0.503 151 V N 2.709 122.592 119.914 -0.052 0.000 2.922 151 V HA 0.388 4.508 4.120 -0.000 0.000 0.242 151 V C 1.336 177.361 176.094 -0.116 0.000 1.094 151 V CA 1.470 63.712 62.300 -0.097 0.000 1.106 151 V CB -0.185 31.519 31.823 -0.197 0.000 0.799 151 V HN 1.184 nan 8.190 nan 0.000 0.474 152 G N -0.790 107.909 108.800 -0.167 0.000 2.495 152 G HA2 0.532 4.492 3.960 -0.000 0.000 0.294 152 G HA3 0.532 4.492 3.960 -0.000 0.000 0.294 152 G C -2.427 172.479 174.900 0.010 0.000 1.397 152 G CA -0.563 44.522 45.100 -0.025 0.000 0.790 152 G HN -0.055 nan 8.290 nan 0.000 0.486 153 L N 0.737 122.039 121.223 0.132 0.000 2.305 153 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 153 L C -0.377 176.666 176.870 0.289 0.000 1.013 153 L CA -0.881 54.051 54.840 0.155 0.000 0.819 153 L CB 1.251 43.363 42.059 0.089 0.000 1.227 153 L HN 0.497 nan 8.230 nan 0.000 0.417 154 F N 4.643 124.664 119.950 0.118 0.000 2.571 154 F HA 0.061 4.588 4.527 -0.000 0.000 0.390 154 F C 1.214 177.109 175.800 0.158 0.000 1.043 154 F CA 0.669 58.760 58.000 0.151 0.000 1.164 154 F CB 0.222 39.291 39.000 0.115 0.000 1.049 154 F HN 0.669 nan 8.300 nan 0.000 0.552 155 R N 3.797 124.310 120.500 0.021 0.000 2.062 155 R HA 0.522 4.862 4.340 -0.000 0.000 0.218 155 R C -0.439 175.676 176.300 -0.309 0.000 1.161 155 R CA 0.860 56.898 56.100 -0.104 0.000 0.994 155 R CB 0.144 30.469 30.300 0.042 0.000 0.888 155 R HN 0.682 nan 8.270 nan 0.000 0.442 156 A N -0.207 122.428 122.820 -0.308 0.000 2.604 156 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 156 A C -1.621 176.016 177.584 0.089 0.000 1.067 156 A CA -0.481 51.413 52.037 -0.239 0.000 0.683 156 A CB 1.454 20.388 19.000 -0.111 0.000 1.281 156 A HN 0.328 nan 8.150 nan 0.000 0.407 157 A N 0.546 123.470 122.820 0.172 0.000 2.331 157 A HA 0.596 4.916 4.320 -0.000 0.000 0.283 157 A C -0.308 177.371 177.584 0.159 0.000 1.142 157 A CA -0.304 51.925 52.037 0.321 0.000 0.812 157 A CB 0.297 19.496 19.000 0.332 0.000 1.074 157 A HN 1.411 nan 8.150 nan 0.000 0.497 158 V N 3.115 123.116 119.914 0.145 0.000 2.320 158 V HA 0.182 4.302 4.120 -0.000 0.000 0.265 158 V C -0.015 176.122 176.094 0.072 0.000 1.048 158 V CA -0.547 61.803 62.300 0.084 0.000 0.865 158 V CB -0.355 31.511 31.823 0.072 0.000 1.043 158 V HN 0.968 nan 8.190 nan 0.000 0.474 159 C N 3.164 122.499 119.300 0.058 0.000 2.351 159 C HA 0.744 5.204 4.460 -0.000 0.000 0.359 159 C C 0.826 175.836 174.990 0.033 0.000 1.193 159 C CA -0.438 58.610 59.018 0.050 0.000 2.270 159 C CB 1.207 28.978 27.740 0.051 0.000 2.369 159 C HN 0.779 nan 8.230 nan 0.000 0.553 160 T N 2.271 116.842 114.554 0.030 0.000 3.103 160 T HA 0.380 4.730 4.350 -0.000 0.000 0.352 160 T C -0.214 174.497 174.700 0.019 0.000 1.048 160 T CA -0.444 61.668 62.100 0.021 0.000 1.175 160 T CB 0.103 68.982 68.868 0.017 0.000 1.029 160 T HN 0.789 nan 8.240 nan 0.000 0.498 161 R N 1.590 122.101 120.500 0.018 0.000 3.418 161 R HA -0.210 4.130 4.340 -0.000 0.000 0.274 161 R C 1.102 177.414 176.300 0.021 0.000 1.108 161 R CA 0.631 56.741 56.100 0.017 0.000 0.741 161 R CB -2.254 28.054 30.300 0.013 0.000 1.223 161 R HN 1.194 nan 8.270 nan 0.000 0.434 162 G N -1.195 107.621 108.800 0.028 0.000 2.179 162 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 162 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 162 G C 0.004 174.928 174.900 0.041 0.000 0.977 162 G CA 0.121 45.242 45.100 0.035 0.000 0.641 162 G HN 0.677 nan 8.290 nan 0.000 0.533 163 V N 0.794 120.730 119.914 0.036 0.000 2.384 163 V HA 0.826 4.946 4.120 -0.000 0.000 0.287 163 V C 0.450 176.572 176.094 0.047 0.000 1.020 163 V CA 0.055 62.377 62.300 0.037 0.000 0.850 163 V CB 1.203 33.038 31.823 0.020 0.000 0.987 163 V HN 1.523 nan 8.190 nan 0.000 0.436 164 A N 5.949 128.808 122.820 0.065 0.000 2.350 164 A HA 0.512 4.832 4.320 -0.000 0.000 0.293 164 A C 0.690 178.308 177.584 0.058 0.000 1.231 164 A CA -0.267 51.819 52.037 0.081 0.000 0.883 164 A CB 0.231 19.304 19.000 0.122 0.000 1.133 164 A HN 0.978 nan 8.150 nan 0.000 0.533 165 K N 1.436 121.866 120.400 0.050 0.000 2.367 165 K HA 0.422 4.742 4.320 -0.000 0.000 0.195 165 K C 0.453 177.077 176.600 0.039 0.000 1.060 165 K CA 0.885 57.192 56.287 0.034 0.000 1.022 165 K CB 0.749 33.263 32.500 0.024 0.000 0.894 165 K HN 0.745 nan 8.250 nan 0.000 0.540 166 A N 0.885 123.742 122.820 0.062 0.000 2.593 166 A HA 0.689 5.009 4.320 -0.000 0.000 0.290 166 A C -1.311 176.350 177.584 0.128 0.000 1.126 166 A CA -0.715 51.368 52.037 0.076 0.000 0.695 166 A CB 1.527 20.565 19.000 0.063 0.000 1.290 166 A HN -0.052 nan 8.150 nan 0.000 0.414 167 V N -1.885 118.130 119.914 0.168 0.000 3.049 167 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 167 V C -1.455 174.812 176.094 0.289 0.000 1.148 167 V CA -0.883 61.597 62.300 0.301 0.000 0.990 167 V CB 2.062 34.081 31.823 0.327 0.000 1.039 167 V HN 0.761 nan 8.190 nan 0.000 0.430 168 D N 2.114 122.691 120.400 0.296 0.000 2.163 168 D HA 0.737 5.377 4.640 -0.000 0.000 0.248 168 D C -0.964 175.513 176.300 0.294 0.000 1.035 168 D CA 0.207 54.294 54.000 0.146 0.000 0.872 168 D CB 2.136 42.966 40.800 0.051 0.000 1.183 168 D HN 0.683 nan 8.370 nan 0.000 0.445 169 F N -0.419 119.601 119.950 0.117 0.000 2.626 169 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 169 F C -1.245 174.580 175.800 0.042 0.000 1.088 169 F CA -1.247 56.823 58.000 0.116 0.000 0.949 169 F CB 0.650 39.732 39.000 0.137 0.000 1.322 169 F HN 0.068 nan 8.300 nan 0.000 0.461 170 I N 3.251 123.990 120.570 0.282 0.000 2.297 170 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 170 I C -2.384 173.859 176.117 0.209 0.000 1.033 170 I CA -2.022 59.343 61.300 0.109 0.000 1.253 170 I CB 1.026 39.041 38.000 0.024 0.000 1.396 170 I HN 0.334 nan 8.210 nan 0.000 0.476 171 P HA -0.080 nan 4.420 nan 0.000 0.265 171 P C 1.195 178.506 177.300 0.017 0.000 1.187 171 P CA -0.111 63.106 63.100 0.195 0.000 0.766 171 P CB 0.568 32.323 31.700 0.092 0.000 0.820 172 V N 0.901 120.811 119.914 -0.006 0.000 2.568 172 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 172 V C 1.606 177.617 176.094 -0.139 0.000 1.072 172 V CA 1.738 63.968 62.300 -0.117 0.000 1.084 172 V CB -1.454 30.321 31.823 -0.080 0.000 0.676 172 V HN 0.340 nan 8.190 nan 0.000 0.469 173 E N 1.610 121.766 120.200 -0.073 0.000 2.118 173 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 173 E C 2.046 178.577 176.600 -0.115 0.000 0.992 173 E CA 1.678 58.034 56.400 -0.073 0.000 0.804 173 E CB -0.594 29.085 29.700 -0.036 0.000 0.741 173 E HN 0.691 nan 8.360 nan 0.000 0.458 174 N N -0.289 118.329 118.700 -0.137 0.000 2.188 174 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 174 N C 1.416 176.765 175.510 -0.269 0.000 1.018 174 N CA 0.703 53.654 53.050 -0.164 0.000 0.858 174 N CB -0.200 38.200 38.487 -0.146 0.000 0.989 174 N HN 0.080 nan 8.380 nan 0.000 0.426 175 L N 1.497 122.468 121.223 -0.421 0.000 2.005 175 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 175 L C 2.045 178.657 176.870 -0.431 0.000 1.072 175 L CA 1.479 55.862 54.840 -0.761 0.000 0.744 175 L CB -0.862 40.487 42.059 -1.184 0.000 0.895 175 L HN 0.204 nan 8.230 nan 0.000 0.433 176 E N -0.974 119.072 120.200 -0.256 0.000 2.097 176 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 176 E C 2.067 178.608 176.600 -0.098 0.000 1.000 176 E CA 1.835 58.163 56.400 -0.119 0.000 0.804 176 E CB -0.327 29.327 29.700 -0.077 0.000 0.740 176 E HN 0.458 nan 8.360 nan 0.000 0.454 177 T N 0.255 114.741 114.554 -0.113 0.000 2.821 177 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 177 T C 1.980 176.632 174.700 -0.081 0.000 1.046 177 T CA 1.512 63.565 62.100 -0.078 0.000 1.139 177 T CB -0.284 68.540 68.868 -0.073 0.000 0.871 177 T HN 0.175 nan 8.240 nan 0.000 0.454 178 T N 2.236 116.708 114.554 -0.138 0.000 2.833 178 T HA 0.090 4.440 4.350 -0.000 0.000 0.269 178 T C 1.055 175.647 174.700 -0.180 0.000 1.054 178 T CA 0.803 62.823 62.100 -0.133 0.000 1.135 178 T CB -0.227 68.540 68.868 -0.169 0.000 0.869 178 T HN 0.339 nan 8.240 nan 0.000 0.466 179 M N 0.000 119.470 119.600 -0.217 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 179 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411