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 2a4q_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 0.000 176.088 176.094 -0.009 0.000 1.182 29 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 29 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 30 E N 2.007 122.203 120.200 -0.008 0.000 2.195 30 E HA 0.712 5.062 4.350 -0.000 0.000 0.271 30 E C 0.099 176.695 176.600 -0.006 0.000 0.923 30 E CA -0.600 55.795 56.400 -0.008 0.000 0.790 30 E CB 2.645 32.341 29.700 -0.007 0.000 1.155 30 E HN 0.864 nan 8.360 nan 0.000 0.402 31 G N 1.284 110.080 108.800 -0.007 0.000 2.388 31 G HA2 0.228 4.188 3.960 -0.000 0.000 0.330 31 G HA3 0.228 4.188 3.960 -0.000 0.000 0.330 31 G C -0.006 174.897 174.900 0.006 0.000 1.142 31 G CA -0.362 44.736 45.100 -0.003 0.000 0.908 31 G HN 0.453 nan 8.290 nan 0.000 0.473 32 E N 0.105 120.314 120.200 0.015 0.000 2.250 32 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 32 E C 0.741 177.367 176.600 0.043 0.000 0.986 32 E CA 0.324 56.742 56.400 0.030 0.000 0.849 32 E CB 0.546 30.266 29.700 0.032 0.000 0.797 32 E HN 0.244 nan 8.360 nan 0.000 0.482 33 V N 1.910 121.843 119.914 0.031 0.000 2.398 33 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 33 V C -0.558 175.539 176.094 0.005 0.000 1.026 33 V CA -0.853 61.467 62.300 0.034 0.000 0.868 33 V CB 1.498 33.341 31.823 0.034 0.000 0.982 33 V HN 0.011 nan 8.190 nan 0.000 0.443 34 Q N 3.697 123.496 119.800 -0.002 0.000 2.282 34 Q HA 0.634 4.974 4.340 -0.000 0.000 0.260 34 Q C -0.766 175.189 176.000 -0.076 0.000 0.964 34 Q CA -0.238 55.537 55.803 -0.047 0.000 0.880 34 Q CB 2.403 31.101 28.738 -0.067 0.000 1.286 34 Q HN 0.669 nan 8.270 nan 0.000 0.445 35 I N 3.017 123.524 120.570 -0.104 0.000 2.304 35 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 35 I C -0.158 175.836 176.117 -0.205 0.000 1.018 35 I CA -0.939 60.279 61.300 -0.136 0.000 1.260 35 I CB 0.519 38.452 38.000 -0.112 0.000 1.390 35 I HN 0.382 nan 8.210 nan 0.000 0.475 36 V N 2.437 122.150 119.914 -0.335 0.000 3.096 36 V HA 0.794 4.914 4.120 -0.000 0.000 0.319 36 V C -0.081 175.727 176.094 -0.477 0.000 1.103 36 V CA -0.311 61.717 62.300 -0.453 0.000 1.016 36 V CB 1.967 33.411 31.823 -0.632 0.000 1.090 36 V HN 0.681 nan 8.190 nan 0.000 0.449 37 S N 0.315 115.809 115.700 -0.344 0.000 2.550 37 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 37 S C -0.321 174.253 174.600 -0.044 0.000 1.145 37 S CA -0.188 57.920 58.200 -0.153 0.000 0.852 37 S CB 2.140 65.291 63.200 -0.082 0.000 1.119 37 S HN 1.395 nan 8.310 nan 0.000 0.465 38 T N -1.444 113.163 114.554 0.088 0.000 2.773 38 T HA 0.803 5.153 4.350 -0.000 0.000 0.278 38 T C 1.121 175.864 174.700 0.071 0.000 1.011 38 T CA -0.197 61.966 62.100 0.104 0.000 1.014 38 T CB 0.946 69.932 68.868 0.197 0.000 1.293 38 T HN 0.574 nan 8.240 nan 0.000 0.554 39 A N 0.279 123.132 122.820 0.056 0.000 1.968 39 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 39 A C 2.201 179.815 177.584 0.049 0.000 1.169 39 A CA 1.966 54.027 52.037 0.040 0.000 0.638 39 A CB -1.601 17.416 19.000 0.028 0.000 0.812 39 A HN 0.895 nan 8.150 nan 0.000 0.446 40 T N -0.185 114.407 114.554 0.064 0.000 2.735 40 T HA 0.029 4.379 4.350 -0.000 0.000 0.256 40 T C 1.133 175.882 174.700 0.083 0.000 1.042 40 T CA 1.182 63.319 62.100 0.062 0.000 1.147 40 T CB -0.162 68.737 68.868 0.052 0.000 0.865 40 T HN 0.739 nan 8.240 nan 0.000 0.421 41 Q N 0.489 120.369 119.800 0.133 0.000 2.991 41 Q HA 0.562 4.902 4.340 -0.000 0.000 0.322 41 Q C -1.613 174.543 176.000 0.258 0.000 0.978 41 Q CA -0.744 55.164 55.803 0.176 0.000 0.787 41 Q CB 1.254 30.091 28.738 0.165 0.000 1.492 41 Q HN 0.131 nan 8.270 nan 0.000 0.498 42 T N 1.137 115.865 114.554 0.290 0.000 2.916 42 T HA 0.724 5.074 4.350 -0.000 0.000 0.298 42 T C -0.951 173.970 174.700 0.368 0.000 1.031 42 T CA -0.372 61.853 62.100 0.208 0.000 0.993 42 T CB 0.680 69.586 68.868 0.063 0.000 1.045 42 T HN 0.545 nan 8.240 nan 0.000 0.454 43 F N 0.323 120.281 119.950 0.013 0.000 3.413 43 F HA 0.855 5.382 4.527 -0.000 0.000 0.328 43 F C -2.080 173.734 175.800 0.024 0.000 1.209 43 F CA -1.644 56.368 58.000 0.021 0.000 0.930 43 F CB 0.653 39.662 39.000 0.015 0.000 1.559 43 F HN 0.380 nan 8.300 nan 0.000 0.523 44 L N 0.786 122.107 121.223 0.163 0.000 2.333 44 L HA 0.932 5.272 4.340 -0.000 0.000 0.263 44 L C -0.774 176.178 176.870 0.137 0.000 1.014 44 L CA -1.268 53.608 54.840 0.061 0.000 0.820 44 L CB 1.942 44.070 42.059 0.116 0.000 1.352 44 L HN 0.978 nan 8.230 nan 0.000 0.421 45 A N 0.288 123.167 122.820 0.098 0.000 2.435 45 A HA 0.886 5.206 4.320 -0.000 0.000 0.304 45 A C -0.919 176.766 177.584 0.169 0.000 1.064 45 A CA -0.452 51.700 52.037 0.192 0.000 0.727 45 A CB 1.951 21.065 19.000 0.190 0.000 1.284 45 A HN 0.583 nan 8.150 nan 0.000 0.415 46 T N 0.938 115.629 114.554 0.229 0.000 2.879 46 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 46 T C -0.738 174.119 174.700 0.261 0.000 0.993 46 T CA -0.221 62.001 62.100 0.202 0.000 0.975 46 T CB 0.809 69.791 68.868 0.189 0.000 0.981 46 T HN 0.698 nan 8.240 nan 0.000 0.439 47 C N 4.475 123.884 119.300 0.182 0.000 2.394 47 C HA 0.602 5.062 4.460 -0.000 0.000 0.362 47 C C 0.224 175.341 174.990 0.212 0.000 1.268 47 C CA -0.666 58.459 59.018 0.178 0.000 1.828 47 C CB -1.766 26.029 27.740 0.092 0.000 2.442 47 C HN 0.714 nan 8.230 nan 0.000 0.549 48 I N 3.742 124.514 120.570 0.337 0.000 2.512 48 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 48 I C 0.161 176.481 176.117 0.338 0.000 1.069 48 I CA -0.300 61.179 61.300 0.299 0.000 1.056 48 I CB 1.224 39.387 38.000 0.271 0.000 1.229 48 I HN 0.797 nan 8.210 nan 0.000 0.429 49 N N 4.392 123.203 118.700 0.185 0.000 2.735 49 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 49 N C 0.926 176.519 175.510 0.139 0.000 1.083 49 N CA 0.541 53.684 53.050 0.155 0.000 0.703 49 N CB -0.585 38.008 38.487 0.176 0.000 1.005 49 N HN 1.205 nan 8.380 nan 0.000 0.550 50 G N -2.194 106.665 108.800 0.098 0.000 2.179 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 50 G C 0.072 174.978 174.900 0.010 0.000 0.977 50 G CA 0.414 45.547 45.100 0.054 0.000 0.641 50 G HN 0.404 nan 8.290 nan 0.000 0.533 51 V N 0.097 119.993 119.914 -0.030 0.000 2.581 51 V HA 0.614 4.734 4.120 -0.000 0.000 0.303 51 V C 0.624 176.516 176.094 -0.337 0.000 1.041 51 V CA -0.486 61.626 62.300 -0.314 0.000 0.907 51 V CB 1.891 33.224 31.823 -0.818 0.000 0.994 51 V HN 0.572 nan 8.190 nan 0.000 0.442 52 C N 5.864 125.022 119.300 -0.237 0.000 2.176 52 C HA 0.572 5.032 4.460 -0.000 0.000 0.329 52 C C -0.424 174.591 174.990 0.042 0.000 1.113 52 C CA -0.970 58.062 59.018 0.023 0.000 1.562 52 C CB -1.532 26.309 27.740 0.168 0.000 2.040 52 C HN 0.808 nan 8.230 nan 0.000 0.460 53 W N 3.983 125.390 121.300 0.179 0.000 2.381 53 W HA 0.633 5.293 4.660 -0.000 0.000 0.329 53 W C 0.703 177.308 176.519 0.144 0.000 1.157 53 W CA -0.146 57.265 57.345 0.110 0.000 1.240 53 W CB 1.204 30.701 29.460 0.063 0.000 1.199 53 W HN 0.602 nan 8.180 nan 0.000 0.579 54 T N -0.142 114.615 114.554 0.338 0.000 2.739 54 T HA 0.415 4.765 4.350 -0.000 0.000 0.303 54 T C -1.285 173.500 174.700 0.141 0.000 1.389 54 T CA -0.819 61.454 62.100 0.288 0.000 1.001 54 T CB 0.498 69.641 68.868 0.459 0.000 1.436 54 T HN 0.439 nan 8.240 nan 0.000 0.500 55 V N 2.738 122.669 119.914 0.028 0.000 2.530 55 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 55 V C 1.170 177.120 176.094 -0.240 0.000 1.048 55 V CA -0.320 61.859 62.300 -0.202 0.000 0.997 55 V CB 0.233 31.688 31.823 -0.613 0.000 0.987 55 V HN 0.931 nan 8.190 nan 0.000 0.477 56 Y N 4.668 124.848 120.300 -0.199 0.000 2.256 56 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 56 Y C 2.482 178.297 175.900 -0.141 0.000 1.155 56 Y CA 2.461 60.483 58.100 -0.131 0.000 1.203 56 Y CB -0.173 38.252 38.460 -0.057 0.000 0.980 56 Y HN 0.921 nan 8.280 nan 0.000 0.530 57 H N -2.624 116.438 119.070 -0.014 0.000 2.567 57 H HA 0.105 4.661 4.556 -0.000 0.000 0.276 57 H C 1.723 176.861 175.328 -0.318 0.000 1.016 57 H CA 0.849 56.828 56.048 -0.115 0.000 1.186 57 H CB -0.170 29.545 29.762 -0.079 0.000 1.351 57 H HN 0.465 nan 8.280 nan 0.000 0.605 58 G N 0.321 108.726 108.800 -0.658 0.000 2.853 58 G HA2 0.187 4.147 3.960 -0.000 0.000 0.202 58 G HA3 0.187 4.147 3.960 -0.000 0.000 0.202 58 G C 1.750 176.315 174.900 -0.559 0.000 1.118 58 G CA 0.399 44.826 45.100 -1.121 0.000 0.831 58 G HN 0.467 nan 8.290 nan 0.000 0.613 59 A N -0.075 122.606 122.820 -0.232 0.000 1.975 59 A HA 0.480 4.800 4.320 -0.000 0.000 0.215 59 A C 2.055 179.562 177.584 -0.127 0.000 1.170 59 A CA 1.643 53.767 52.037 0.144 0.000 0.656 59 A CB -0.822 18.375 19.000 0.330 0.000 0.821 59 A HN 1.760 nan 8.150 nan 0.000 0.449 60 G N -0.761 107.736 108.800 -0.504 0.000 2.561 60 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.289 60 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.289 60 G C 0.783 175.275 174.900 -0.680 0.000 1.169 60 G CA 1.646 46.219 45.100 -0.878 0.000 0.980 60 G HN 1.381 nan 8.290 nan 0.000 0.550 61 T N -1.294 113.089 114.554 -0.285 0.000 3.182 61 T HA 0.535 4.885 4.350 -0.000 0.000 0.277 61 T C 0.877 175.595 174.700 0.031 0.000 1.013 61 T CA 0.342 62.400 62.100 -0.071 0.000 0.900 61 T CB 0.256 69.139 68.868 0.025 0.000 1.098 61 T HN 0.675 nan 8.240 nan 0.000 0.543 62 R N 1.413 121.954 120.500 0.069 0.000 2.734 62 R HA 0.329 4.669 4.340 -0.000 0.000 0.266 62 R C 0.472 176.979 176.300 0.344 0.000 1.044 62 R CA 0.142 56.343 56.100 0.169 0.000 1.128 62 R CB 0.358 30.764 30.300 0.176 0.000 1.010 62 R HN 0.197 nan 8.270 nan 0.000 0.461 63 T N 1.581 116.282 114.554 0.246 0.000 2.918 63 T HA 0.372 4.722 4.350 -0.000 0.000 0.283 63 T C -0.051 174.674 174.700 0.042 0.000 1.001 63 T CA -0.656 61.600 62.100 0.261 0.000 1.041 63 T CB 0.623 69.556 68.868 0.108 0.000 1.028 63 T HN 0.380 nan 8.240 nan 0.000 0.511 64 I N 2.826 123.210 120.570 -0.309 0.000 2.437 64 I HA 0.625 4.795 4.170 -0.000 0.000 0.298 64 I C 0.336 176.235 176.117 -0.365 0.000 0.984 64 I CA -0.895 59.993 61.300 -0.686 0.000 1.214 64 I CB 1.223 38.326 38.000 -1.495 0.000 1.365 64 I HN 0.783 nan 8.210 nan 0.000 0.469 65 A N 5.431 128.070 122.820 -0.302 0.000 2.388 65 A HA 0.582 4.902 4.320 -0.000 0.000 0.257 65 A C -0.181 177.294 177.584 -0.182 0.000 1.095 65 A CA 0.082 52.004 52.037 -0.193 0.000 0.791 65 A CB 0.315 19.222 19.000 -0.155 0.000 1.029 65 A HN 0.783 nan 8.150 nan 0.000 0.489 66 S N 1.116 116.738 115.700 -0.129 0.000 2.638 66 S HA 0.678 5.148 4.470 -0.000 0.000 0.274 66 S C -2.666 171.888 174.600 -0.078 0.000 1.157 66 S CA -0.991 57.145 58.200 -0.107 0.000 0.826 66 S CB 1.197 64.337 63.200 -0.101 0.000 1.139 66 S HN 0.271 nan 8.310 nan 0.000 0.474 67 P HA 0.143 nan 4.420 nan 0.000 0.231 67 P C 0.189 177.463 177.300 -0.043 0.000 1.158 67 P CA 0.818 63.888 63.100 -0.051 0.000 0.763 67 P CB -0.040 31.633 31.700 -0.045 0.000 0.805 68 K N -1.174 119.198 120.400 -0.046 0.000 2.438 68 K HA 0.449 4.769 4.320 -0.000 0.000 0.205 68 K C 0.508 177.086 176.600 -0.037 0.000 1.033 68 K CA 0.029 56.294 56.287 -0.037 0.000 1.089 68 K CB 0.886 33.366 32.500 -0.034 0.000 0.857 68 K HN 0.091 nan 8.250 nan 0.000 0.522 69 G N 2.757 111.530 108.800 -0.045 0.000 2.497 69 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 69 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 69 G C -3.074 171.795 174.900 -0.052 0.000 1.288 69 G CA -1.329 43.746 45.100 -0.042 0.000 0.899 69 G HN -0.116 nan 8.290 nan 0.000 0.608 70 P HA 0.369 nan 4.420 nan 0.000 0.265 70 P C 0.238 177.518 177.300 -0.034 0.000 1.193 70 P CA 0.372 63.442 63.100 -0.050 0.000 0.765 70 P CB 1.356 33.041 31.700 -0.025 0.000 0.823 71 V N 4.571 124.457 119.914 -0.047 0.000 2.448 71 V HA 0.482 4.601 4.120 -0.000 0.000 0.295 71 V C 0.211 176.362 176.094 0.095 0.000 1.025 71 V CA -1.222 61.076 62.300 -0.003 0.000 0.859 71 V CB 0.807 32.611 31.823 -0.032 0.000 0.988 71 V HN 0.482 nan 8.190 nan 0.000 0.431 72 I N 3.101 123.735 120.570 0.108 0.000 2.779 72 I HA 0.430 4.600 4.170 -0.000 0.000 0.285 72 I C 0.454 176.694 176.117 0.205 0.000 1.134 72 I CA -0.314 61.080 61.300 0.156 0.000 1.398 72 I CB 0.410 38.446 38.000 0.060 0.000 1.404 72 I HN 0.710 nan 8.210 nan 0.000 0.587 73 Q N 3.848 123.721 119.800 0.121 0.000 2.330 73 Q HA 0.110 4.450 4.340 -0.000 0.000 0.279 73 Q C 0.460 176.344 176.000 -0.192 0.000 1.024 73 Q CA 0.218 55.921 55.803 -0.166 0.000 0.900 73 Q CB 1.289 29.831 28.738 -0.327 0.000 1.221 73 Q HN 0.743 nan 8.270 nan 0.000 0.396 74 M N 1.419 120.830 119.600 -0.314 0.000 2.334 74 M HA -0.005 4.475 4.480 -0.000 0.000 0.266 74 M C -0.475 175.335 176.300 -0.816 0.000 1.082 74 M CA 1.230 56.173 55.300 -0.595 0.000 1.141 74 M CB 0.467 32.579 32.600 -0.813 0.000 1.380 74 M HN 0.524 nan 8.290 nan 0.000 0.440 75 Y N -1.460 118.756 120.300 -0.140 0.000 2.524 75 Y HA 0.364 4.914 4.550 -0.000 0.000 0.347 75 Y C -0.302 175.568 175.900 -0.051 0.000 1.005 75 Y CA -1.268 56.807 58.100 -0.043 0.000 1.025 75 Y CB 1.666 40.167 38.460 0.068 0.000 1.275 75 Y HN -0.275 nan 8.280 nan 0.000 0.460 76 T N 1.273 115.922 114.554 0.158 0.000 3.446 76 T HA 0.071 4.421 4.350 -0.000 0.000 0.289 76 T C -0.636 174.111 174.700 0.080 0.000 1.203 76 T CA -0.705 61.468 62.100 0.122 0.000 1.645 76 T CB -0.242 68.695 68.868 0.114 0.000 0.841 76 T HN 0.516 nan 8.240 nan 0.000 0.617 77 N N 2.678 121.431 118.700 0.088 0.000 2.819 77 N HA 0.051 4.791 4.740 -0.000 0.000 0.284 77 N C 1.439 176.880 175.510 -0.115 0.000 1.196 77 N CA -0.103 52.949 53.050 0.004 0.000 1.114 77 N CB 0.192 38.693 38.487 0.025 0.000 1.437 77 N HN 0.236 nan 8.380 nan 0.000 0.518 78 V N 1.725 121.475 119.914 -0.272 0.000 2.324 78 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 78 V C 1.989 177.882 176.094 -0.334 0.000 1.060 78 V CA 2.023 63.963 62.300 -0.599 0.000 1.042 78 V CB -0.593 30.836 31.823 -0.656 0.000 0.650 78 V HN 0.528 nan 8.190 nan 0.000 0.450 79 D N -0.112 120.173 120.400 -0.191 0.000 2.123 79 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 79 D C 2.129 178.373 176.300 -0.093 0.000 0.992 79 D CA 1.441 55.368 54.000 -0.122 0.000 0.833 79 D CB -0.098 40.651 40.800 -0.085 0.000 0.954 79 D HN 0.551 nan 8.370 nan 0.000 0.455 80 Q N -0.579 119.173 119.800 -0.080 0.000 2.280 80 Q HA 0.089 4.429 4.340 -0.000 0.000 0.201 80 Q C -0.298 175.687 176.000 -0.025 0.000 0.890 80 Q CA 0.259 56.030 55.803 -0.052 0.000 0.947 80 Q CB 0.691 29.397 28.738 -0.054 0.000 1.081 80 Q HN 0.144 nan 8.270 nan 0.000 0.502 81 D N 0.251 120.632 120.400 -0.032 0.000 2.746 81 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 81 D C -1.570 174.775 176.300 0.075 0.000 1.129 81 D CA 0.428 54.458 54.000 0.049 0.000 0.691 81 D CB -0.829 40.026 40.800 0.091 0.000 1.077 81 D HN 0.178 nan 8.370 nan 0.000 0.432 82 L N 0.215 121.482 121.223 0.072 0.000 2.381 82 L HA 0.732 5.072 4.340 -0.000 0.000 0.274 82 L C -0.844 176.132 176.870 0.176 0.000 0.988 82 L CA -0.853 54.056 54.840 0.115 0.000 0.824 82 L CB 2.031 44.126 42.059 0.060 0.000 1.263 82 L HN 0.060 nan 8.230 nan 0.000 0.410 83 V N 1.355 121.361 119.914 0.154 0.000 2.876 83 V HA 1.091 5.211 4.120 -0.000 0.000 0.312 83 V C -0.310 175.719 176.094 -0.109 0.000 1.085 83 V CA -0.047 62.245 62.300 -0.013 0.000 0.945 83 V CB 1.479 33.150 31.823 -0.254 0.000 1.017 83 V HN 1.003 nan 8.190 nan 0.000 0.428 84 G N 2.413 111.033 108.800 -0.300 0.000 2.719 84 G HA2 0.654 4.614 3.960 -0.000 0.000 0.298 84 G HA3 0.654 4.614 3.960 -0.000 0.000 0.298 84 G C -1.508 173.112 174.900 -0.468 0.000 1.411 84 G CA -0.587 44.222 45.100 -0.485 0.000 0.991 84 G HN 0.739 nan 8.290 nan 0.000 0.509 85 W N 0.365 121.538 121.300 -0.211 0.000 2.762 85 W HA 0.446 5.106 4.660 -0.000 0.000 0.355 85 W C -2.419 173.980 176.519 -0.201 0.000 1.124 85 W CA -1.988 55.255 57.345 -0.169 0.000 1.141 85 W CB 1.775 31.170 29.460 -0.108 0.000 1.432 85 W HN 0.263 nan 8.180 nan 0.000 0.586 86 P HA 0.093 nan 4.420 nan 0.000 0.271 86 P C -0.283 177.025 177.300 0.014 0.000 1.216 86 P CA 0.207 63.313 63.100 0.010 0.000 0.771 86 P CB 0.416 32.115 31.700 -0.001 0.000 0.864 87 A N 5.880 128.694 122.820 -0.009 0.000 2.566 87 A HA 0.198 4.518 4.320 -0.000 0.000 0.245 87 A C -1.463 176.108 177.584 -0.022 0.000 1.056 87 A CA -0.396 51.637 52.037 -0.006 0.000 0.757 87 A CB -1.197 17.804 19.000 0.000 0.000 0.979 87 A HN 0.434 nan 8.150 nan 0.000 0.508 88 P HA 0.165 nan 4.420 nan 0.000 0.289 88 P C -0.609 176.662 177.300 -0.049 0.000 1.299 88 P CA -0.452 62.608 63.100 -0.066 0.000 0.766 88 P CB 0.496 32.132 31.700 -0.107 0.000 1.226 89 Q N -1.075 118.692 119.800 -0.055 0.000 2.327 89 Q HA 0.400 4.740 4.340 -0.000 0.000 0.254 89 Q C 0.887 176.862 176.000 -0.041 0.000 0.952 89 Q CA 0.459 56.237 55.803 -0.043 0.000 0.884 89 Q CB 0.270 28.982 28.738 -0.044 0.000 1.224 89 Q HN 0.882 nan 8.270 nan 0.000 0.422 90 G N 1.280 110.062 108.800 -0.030 0.000 2.132 90 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.234 90 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.234 90 G C 0.043 174.930 174.900 -0.022 0.000 0.989 90 G CA 0.296 45.380 45.100 -0.027 0.000 0.676 90 G HN 0.721 nan 8.290 nan 0.000 0.522 91 S N -0.890 114.799 115.700 -0.018 0.000 2.648 91 S HA 0.918 5.388 4.470 -0.000 0.000 0.305 91 S C -0.257 174.342 174.600 -0.001 0.000 1.094 91 S CA -0.052 58.143 58.200 -0.008 0.000 0.983 91 S CB 2.290 65.486 63.200 -0.006 0.000 1.101 91 S HN 1.317 nan 8.310 nan 0.000 0.514 92 R N 0.090 120.594 120.500 0.007 0.000 2.698 92 R HA 0.693 5.033 4.340 -0.000 0.000 0.275 92 R C -1.290 175.022 176.300 0.020 0.000 1.001 92 R CA -0.674 55.432 56.100 0.009 0.000 0.896 92 R CB 1.445 31.747 30.300 0.003 0.000 1.218 92 R HN 0.497 nan 8.270 nan 0.000 0.462 93 S N 2.065 117.779 115.700 0.023 0.000 2.562 93 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 93 S C -0.273 174.338 174.600 0.018 0.000 1.281 93 S CA -0.702 57.521 58.200 0.039 0.000 1.045 93 S CB 0.854 64.086 63.200 0.054 0.000 0.962 93 S HN 0.428 nan 8.310 nan 0.000 0.503 94 L N 3.038 124.279 121.223 0.030 0.000 2.418 94 L HA 0.417 4.757 4.340 -0.000 0.000 0.265 94 L C 0.287 177.133 176.870 -0.041 0.000 1.143 94 L CA 0.457 55.292 54.840 -0.008 0.000 0.809 94 L CB 0.950 43.025 42.059 0.026 0.000 1.124 94 L HN 0.579 nan 8.230 nan 0.000 0.456 95 T N 4.851 119.317 114.554 -0.148 0.000 2.829 95 T HA 0.456 4.806 4.350 -0.000 0.000 0.282 95 T C -2.480 172.152 174.700 -0.113 0.000 0.990 95 T CA -1.034 60.949 62.100 -0.194 0.000 1.028 95 T CB 1.330 69.933 68.868 -0.441 0.000 0.951 95 T HN 0.430 nan 8.240 nan 0.000 0.460 96 P HA 0.171 nan 4.420 nan 0.000 0.271 96 P C -0.080 177.289 177.300 0.116 0.000 1.218 96 P CA -0.618 62.501 63.100 0.030 0.000 0.780 96 P CB 0.404 32.112 31.700 0.014 0.000 0.901 97 C N 2.549 121.918 119.300 0.115 0.000 2.657 97 C HA 0.309 4.769 4.460 -0.000 0.000 0.404 97 C C 1.429 176.468 174.990 0.080 0.000 1.291 97 C CA 1.028 60.121 59.018 0.125 0.000 2.218 97 C CB -0.936 26.838 27.740 0.057 0.000 2.687 97 C HN 0.797 nan 8.230 nan 0.000 0.634 98 T N -0.529 114.060 114.554 0.059 0.000 3.328 98 T HA 0.079 4.429 4.350 -0.000 0.000 0.305 98 T C 0.501 175.206 174.700 0.008 0.000 0.939 98 T CA 0.372 62.494 62.100 0.037 0.000 0.950 98 T CB -1.082 67.818 68.868 0.053 0.000 1.182 98 T HN 0.944 nan 8.240 nan 0.000 0.545 99 C N 0.305 119.598 119.300 -0.012 0.000 2.906 99 C HA 0.724 5.184 4.460 -0.000 0.000 0.274 99 C C 2.089 177.074 174.990 -0.008 0.000 1.257 99 C CA -0.223 58.782 59.018 -0.021 0.000 1.695 99 C CB -1.268 26.443 27.740 -0.049 0.000 1.958 99 C HN 0.901 nan 8.230 nan 0.000 0.619 100 G N 2.130 110.930 108.800 0.001 0.000 2.390 100 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.299 100 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.299 100 G C 0.109 175.012 174.900 0.005 0.000 1.002 100 G CA 0.821 45.926 45.100 0.008 0.000 0.979 100 G HN 0.949 nan 8.290 nan 0.000 0.513 101 S N -1.302 114.398 115.700 -0.000 0.000 2.601 101 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 101 S C 1.506 176.103 174.600 -0.005 0.000 1.305 101 S CA 0.406 58.605 58.200 -0.001 0.000 1.022 101 S CB 1.232 64.434 63.200 0.004 0.000 0.940 101 S HN 0.452 nan 8.310 nan 0.000 0.525 102 S N 1.532 117.226 115.700 -0.010 0.000 2.524 102 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 102 S C -0.343 174.219 174.600 -0.063 0.000 0.986 102 S CA -0.266 57.925 58.200 -0.016 0.000 0.911 102 S CB 0.055 63.253 63.200 -0.004 0.000 0.805 102 S HN 0.723 nan 8.310 nan 0.000 0.501 103 D N 2.715 123.070 120.400 -0.075 0.000 2.453 103 D HA 0.233 4.873 4.640 -0.000 0.000 0.223 103 D C -0.751 175.360 176.300 -0.315 0.000 1.183 103 D CA -0.035 53.864 54.000 -0.168 0.000 0.933 103 D CB 0.618 41.382 40.800 -0.060 0.000 1.038 103 D HN 0.091 nan 8.370 nan 0.000 0.513 104 L N 1.915 122.882 121.223 -0.428 0.000 2.387 104 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 104 L C -0.401 175.960 176.870 -0.849 0.000 1.059 104 L CA -0.776 53.797 54.840 -0.444 0.000 0.801 104 L CB 0.256 42.145 42.059 -0.284 0.000 1.223 104 L HN 0.223 nan 8.230 nan 0.000 0.456 105 Y N 1.099 121.353 120.300 -0.076 0.000 2.386 105 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 105 Y C -0.525 175.328 175.900 -0.078 0.000 1.002 105 Y CA -0.720 57.346 58.100 -0.058 0.000 1.068 105 Y CB 1.819 40.258 38.460 -0.035 0.000 1.203 105 Y HN 0.329 nan 8.280 nan 0.000 0.443 106 L N 4.226 125.455 121.223 0.009 0.000 2.289 106 L HA 0.742 5.082 4.340 -0.000 0.000 0.285 106 L C -1.092 175.777 176.870 -0.002 0.000 1.049 106 L CA -0.475 54.330 54.840 -0.059 0.000 0.804 106 L CB 0.924 42.868 42.059 -0.191 0.000 1.195 106 L HN 0.472 nan 8.230 nan 0.000 0.428 107 V N 4.237 124.154 119.914 0.006 0.000 2.370 107 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 107 V C 0.547 176.648 176.094 0.012 0.000 1.029 107 V CA -0.291 62.022 62.300 0.022 0.000 0.870 107 V CB 1.249 33.093 31.823 0.034 0.000 0.984 107 V HN 0.937 nan 8.190 nan 0.000 0.451 108 T N 2.114 116.663 114.554 -0.009 0.000 2.862 108 T HA 0.315 4.665 4.350 -0.000 0.000 0.276 108 T C 1.193 175.870 174.700 -0.039 0.000 0.974 108 T CA -0.528 61.560 62.100 -0.019 0.000 0.966 108 T CB 0.807 69.621 68.868 -0.089 0.000 1.072 108 T HN 0.735 nan 8.240 nan 0.000 0.538 109 R N -0.273 120.167 120.500 -0.101 0.000 2.328 109 R HA -0.043 4.297 4.340 -0.000 0.000 0.207 109 R C 0.965 177.068 176.300 -0.329 0.000 1.056 109 R CA 1.024 56.998 56.100 -0.211 0.000 1.016 109 R CB -0.565 29.564 30.300 -0.284 0.000 0.872 109 R HN 0.692 nan 8.270 nan 0.000 0.471 110 H N 0.057 119.089 119.070 -0.063 0.000 2.549 110 H HA 0.342 4.898 4.556 -0.000 0.000 0.279 110 H C 0.875 176.174 175.328 -0.047 0.000 1.018 110 H CA 0.367 56.377 56.048 -0.064 0.000 1.175 110 H CB 1.159 30.855 29.762 -0.110 0.000 1.485 110 H HN 0.400 nan 8.280 nan 0.000 0.543 111 A N 0.826 123.665 122.820 0.031 0.000 3.080 111 A HA -0.186 4.134 4.320 -0.000 0.000 0.254 111 A C -0.079 177.526 177.584 0.035 0.000 1.277 111 A CA 0.805 52.858 52.037 0.026 0.000 1.065 111 A CB -1.716 17.301 19.000 0.028 0.000 1.160 111 A HN 0.356 nan 8.150 nan 0.000 0.886 112 D N -0.165 120.252 120.400 0.029 0.000 2.341 112 D HA 0.454 5.094 4.640 -0.000 0.000 0.245 112 D C 0.249 176.585 176.300 0.059 0.000 1.106 112 D CA 0.306 54.334 54.000 0.047 0.000 0.905 112 D CB 1.463 42.258 40.800 -0.009 0.000 1.202 112 D HN 0.295 nan 8.370 nan 0.000 0.426 113 V N 2.748 122.719 119.914 0.095 0.000 2.513 113 V HA 0.457 4.577 4.120 -0.000 0.000 0.299 113 V C 0.336 176.518 176.094 0.147 0.000 1.035 113 V CA -0.714 61.650 62.300 0.106 0.000 0.889 113 V CB 1.600 33.476 31.823 0.087 0.000 0.988 113 V HN 0.355 nan 8.190 nan 0.000 0.440 114 I N 5.696 126.349 120.570 0.137 0.000 2.468 114 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 114 I C -2.700 173.451 176.117 0.056 0.000 1.039 114 I CA -1.929 59.437 61.300 0.110 0.000 1.074 114 I CB 2.743 40.794 38.000 0.085 0.000 1.228 114 I HN 0.427 nan 8.210 nan 0.000 0.436 115 P HA 0.166 nan 4.420 nan 0.000 0.271 115 P C -0.936 176.262 177.300 -0.169 0.000 1.220 115 P CA -0.090 62.926 63.100 -0.140 0.000 0.768 115 P CB 0.873 32.550 31.700 -0.038 0.000 0.848 116 V N 4.853 124.606 119.914 -0.269 0.000 2.638 116 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 116 V C 0.107 176.100 176.094 -0.169 0.000 1.052 116 V CA -0.753 61.449 62.300 -0.163 0.000 0.885 116 V CB 2.214 33.959 31.823 -0.130 0.000 0.999 116 V HN 0.401 nan 8.190 nan 0.000 0.424 117 R N 3.668 124.113 120.500 -0.090 0.000 2.221 117 R HA 0.368 4.708 4.340 -0.000 0.000 0.327 117 R C -0.024 176.271 176.300 -0.008 0.000 1.033 117 R CA -0.576 55.484 56.100 -0.066 0.000 0.887 117 R CB 0.674 30.948 30.300 -0.043 0.000 1.057 117 R HN 0.722 nan 8.270 nan 0.000 0.455 118 R N 3.677 124.183 120.500 0.009 0.000 2.370 118 R HA 0.041 4.381 4.340 -0.000 0.000 0.309 118 R C 0.590 176.926 176.300 0.061 0.000 1.059 118 R CA -0.059 56.095 56.100 0.090 0.000 0.981 118 R CB 0.561 30.927 30.300 0.111 0.000 0.972 118 R HN 0.447 nan 8.270 nan 0.000 0.437 119 R N 2.422 122.959 120.500 0.062 0.000 2.206 119 R HA 0.241 4.581 4.340 -0.000 0.000 0.198 119 R C 0.644 176.949 176.300 0.009 0.000 0.986 119 R CA 0.688 56.802 56.100 0.024 0.000 1.029 119 R CB 0.775 31.082 30.300 0.012 0.000 0.966 119 R HN 0.802 nan 8.270 nan 0.000 0.487 120 G N -0.744 108.058 108.800 0.004 0.000 2.488 120 G HA2 0.026 3.986 3.960 -0.000 0.000 0.301 120 G HA3 0.026 3.986 3.960 -0.000 0.000 0.301 120 G C -0.308 174.551 174.900 -0.069 0.000 1.339 120 G CA -0.273 44.810 45.100 -0.029 0.000 0.803 120 G HN -0.122 nan 8.290 nan 0.000 0.482 121 D N -0.332 120.020 120.400 -0.079 0.000 2.345 121 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 121 D C 1.635 177.763 176.300 -0.287 0.000 1.024 121 D CA 2.492 56.431 54.000 -0.102 0.000 0.893 121 D CB 0.056 40.799 40.800 -0.095 0.000 0.907 121 D HN 0.607 nan 8.370 nan 0.000 0.452 122 S N -1.739 113.650 115.700 -0.519 0.000 3.041 122 S HA 0.365 4.835 4.470 -0.000 0.000 0.250 122 S C -0.079 173.892 174.600 -1.049 0.000 0.898 122 S CA -0.867 56.656 58.200 -1.129 0.000 1.100 122 S CB 1.236 64.080 63.200 -0.594 0.000 1.149 122 S HN 0.103 nan 8.310 nan 0.000 0.540 123 R N 0.801 120.921 120.500 -0.634 0.000 2.725 123 R HA 0.847 5.187 4.340 -0.000 0.000 0.277 123 R C -0.601 175.731 176.300 0.053 0.000 0.987 123 R CA 0.129 56.101 56.100 -0.214 0.000 0.901 123 R CB 1.603 31.831 30.300 -0.120 0.000 1.207 123 R HN 0.372 nan 8.270 nan 0.000 0.463 124 G N 0.503 109.389 108.800 0.143 0.000 2.720 124 G HA2 0.438 4.398 3.960 -0.000 0.000 0.295 124 G HA3 0.438 4.398 3.960 -0.000 0.000 0.295 124 G C -1.628 173.319 174.900 0.078 0.000 1.437 124 G CA -0.536 44.655 45.100 0.152 0.000 0.886 124 G HN 0.684 nan 8.290 nan 0.000 0.509 125 S N 0.949 116.670 115.700 0.036 0.000 2.437 125 S HA 0.640 5.110 4.470 -0.000 0.000 0.305 125 S C 0.114 174.710 174.600 -0.007 0.000 1.109 125 S CA -0.811 57.398 58.200 0.015 0.000 1.099 125 S CB 1.272 64.476 63.200 0.006 0.000 1.004 125 S HN 0.609 nan 8.310 nan 0.000 0.475 126 L N 3.777 124.997 121.223 -0.006 0.000 2.455 126 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 126 L C 1.447 178.304 176.870 -0.022 0.000 1.174 126 L CA -0.488 54.340 54.840 -0.020 0.000 0.869 126 L CB 0.064 42.118 42.059 -0.008 0.000 1.130 126 L HN 0.757 nan 8.230 nan 0.000 0.474 127 L N 1.745 122.949 121.223 -0.033 0.000 2.353 127 L HA -0.086 4.254 4.340 -0.000 0.000 0.220 127 L C 0.339 177.198 176.870 -0.020 0.000 1.133 127 L CA 1.012 55.836 54.840 -0.026 0.000 0.798 127 L CB -0.352 41.690 42.059 -0.028 0.000 0.922 127 L HN 0.643 nan 8.230 nan 0.000 0.445 128 S N -1.236 114.451 115.700 -0.021 0.000 2.680 128 S HA 0.360 4.830 4.470 -0.000 0.000 0.262 128 S C -2.457 172.123 174.600 -0.033 0.000 1.138 128 S CA -0.849 57.334 58.200 -0.029 0.000 1.072 128 S CB 2.187 65.364 63.200 -0.037 0.000 1.097 128 S HN -0.174 nan 8.310 nan 0.000 0.468 129 P HA 0.275 nan 4.420 nan 0.000 0.269 129 P C -0.511 176.765 177.300 -0.040 0.000 1.209 129 P CA -0.277 62.814 63.100 -0.016 0.000 0.776 129 P CB 0.537 32.233 31.700 -0.006 0.000 0.876 130 R N 2.352 122.839 120.500 -0.022 0.000 2.836 130 R HA 0.554 4.894 4.340 -0.000 0.000 0.269 130 R C -2.928 173.386 176.300 0.023 0.000 1.010 130 R CA -2.597 53.468 56.100 -0.059 0.000 0.930 130 R CB -0.296 29.921 30.300 -0.138 0.000 1.218 130 R HN 0.185 nan 8.270 nan 0.000 0.473 131 P HA 0.078 nan 4.420 nan 0.000 0.267 131 P C 0.972 178.345 177.300 0.122 0.000 1.200 131 P CA 0.000 63.140 63.100 0.066 0.000 0.772 131 P CB 0.554 32.291 31.700 0.062 0.000 0.855 132 I N 2.310 122.947 120.570 0.111 0.000 2.530 132 I HA -0.278 3.891 4.170 -0.000 0.000 0.257 132 I C 1.591 177.805 176.117 0.163 0.000 1.179 132 I CA 1.912 63.294 61.300 0.137 0.000 1.440 132 I CB -0.075 37.990 38.000 0.108 0.000 1.087 132 I HN 0.347 nan 8.210 nan 0.000 0.440 133 S N -0.175 115.615 115.700 0.151 0.000 2.423 133 S HA -0.271 4.199 4.470 -0.000 0.000 0.231 133 S C 2.006 176.730 174.600 0.206 0.000 1.014 133 S CA 0.819 59.113 58.200 0.156 0.000 0.965 133 S CB -0.864 62.411 63.200 0.124 0.000 0.785 133 S HN 0.668 nan 8.310 nan 0.000 0.495 134 Y N 1.540 121.891 120.300 0.085 0.000 2.314 134 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 134 Y C 1.442 177.428 175.900 0.144 0.000 1.129 134 Y CA 0.850 59.002 58.100 0.087 0.000 1.201 134 Y CB -0.115 38.374 38.460 0.050 0.000 0.999 134 Y HN 0.231 nan 8.280 nan 0.000 0.541 135 L N 0.167 121.529 121.223 0.232 0.000 2.628 135 L HA 0.143 4.483 4.340 -0.000 0.000 0.229 135 L C 0.243 177.273 176.870 0.267 0.000 1.137 135 L CA 0.221 55.193 54.840 0.219 0.000 0.909 135 L CB -0.376 41.840 42.059 0.261 0.000 1.137 135 L HN -0.212 nan 8.230 nan 0.000 0.470 136 K N 0.618 121.142 120.400 0.207 0.000 2.416 136 K HA 0.422 4.742 4.320 -0.000 0.000 0.283 136 K C 1.228 177.927 176.600 0.165 0.000 1.037 136 K CA 0.864 57.259 56.287 0.181 0.000 0.995 136 K CB 0.061 32.654 32.500 0.155 0.000 0.938 136 K HN 0.227 nan 8.250 nan 0.000 0.475 137 G N 2.274 111.173 108.800 0.165 0.000 2.143 137 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 137 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 137 G C 0.550 175.552 174.900 0.170 0.000 0.981 137 G CA 0.544 45.737 45.100 0.155 0.000 0.665 137 G HN 0.543 nan 8.290 nan 0.000 0.528 138 S N 0.112 115.956 115.700 0.240 0.000 2.540 138 S HA 0.349 4.819 4.470 -0.000 0.000 0.218 138 S C 1.221 176.055 174.600 0.390 0.000 0.977 138 S CA 0.469 58.855 58.200 0.309 0.000 0.918 138 S CB 0.496 63.909 63.200 0.354 0.000 0.806 138 S HN 0.603 nan 8.310 nan 0.000 0.496 139 S N 1.287 117.085 115.700 0.163 0.000 2.552 139 S HA 0.397 4.867 4.470 -0.000 0.000 0.289 139 S C 1.487 176.169 174.600 0.137 0.000 1.304 139 S CA 0.638 58.784 58.200 -0.090 0.000 1.063 139 S CB 0.572 63.695 63.200 -0.128 0.000 0.848 139 S HN 0.700 nan 8.310 nan 0.000 0.499 140 G N 2.062 110.936 108.800 0.124 0.000 2.258 140 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.233 140 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.233 140 G C 0.474 175.511 174.900 0.228 0.000 1.006 140 G CA -0.120 45.102 45.100 0.203 0.000 0.620 140 G HN 1.143 nan 8.290 nan 0.000 0.511 141 G N 1.191 110.150 108.800 0.263 0.000 2.716 141 G HA2 0.504 4.464 3.960 -0.000 0.000 0.251 141 G HA3 0.504 4.464 3.960 -0.000 0.000 0.251 141 G C -1.838 173.181 174.900 0.198 0.000 1.224 141 G CA 0.178 45.411 45.100 0.221 0.000 0.891 141 G HN 0.469 nan 8.290 nan 0.000 0.561 142 P HA 0.371 nan 4.420 nan 0.000 0.287 142 P C -1.022 176.293 177.300 0.024 0.000 1.279 142 P CA -0.661 62.486 63.100 0.078 0.000 0.867 142 P CB 2.068 33.806 31.700 0.063 0.000 1.127 143 L N 2.993 124.185 121.223 -0.052 0.000 2.298 143 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 143 L C 0.261 177.068 176.870 -0.106 0.000 1.013 143 L CA -0.544 54.203 54.840 -0.155 0.000 0.824 143 L CB 0.786 42.589 42.059 -0.426 0.000 1.221 143 L HN 0.360 nan 8.230 nan 0.000 0.418 144 L N 3.115 124.332 121.223 -0.010 0.000 2.334 144 L HA 0.603 4.943 4.340 -0.000 0.000 0.272 144 L C 0.471 177.416 176.870 0.126 0.000 1.020 144 L CA -0.746 54.134 54.840 0.066 0.000 0.812 144 L CB 2.059 44.185 42.059 0.112 0.000 1.264 144 L HN 0.662 nan 8.230 nan 0.000 0.439 145 C N -0.496 118.873 119.300 0.114 0.000 2.352 145 C HA 0.501 4.961 4.460 -0.000 0.000 0.387 145 C C -1.312 173.784 174.990 0.176 0.000 1.294 145 C CA -1.503 57.588 59.018 0.121 0.000 2.137 145 C CB 1.089 28.846 27.740 0.029 0.000 2.146 145 C HN 0.653 nan 8.230 nan 0.000 0.559 146 P HA -0.015 nan 4.420 nan 0.000 0.222 146 P C 0.920 178.192 177.300 -0.047 0.000 1.142 146 P CA 2.303 65.454 63.100 0.085 0.000 0.788 146 P CB -0.088 31.659 31.700 0.078 0.000 0.767 147 A N -1.544 121.226 122.820 -0.084 0.000 2.423 147 A HA 0.536 4.856 4.320 -0.000 0.000 0.246 147 A C 1.593 179.188 177.584 0.017 0.000 1.278 147 A CA 0.435 52.382 52.037 -0.149 0.000 0.903 147 A CB -0.856 17.880 19.000 -0.439 0.000 0.997 147 A HN 0.205 nan 8.150 nan 0.000 0.510 148 G N -0.535 108.301 108.800 0.060 0.000 2.168 148 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 148 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 148 G C 0.072 175.116 174.900 0.240 0.000 0.977 148 G CA 0.576 45.752 45.100 0.126 0.000 0.659 148 G HN 0.791 nan 8.290 nan 0.000 0.533 149 H N 0.354 119.430 119.070 0.009 0.000 2.511 149 H HA 0.530 5.086 4.556 -0.000 0.000 0.346 149 H C 0.886 176.214 175.328 -0.000 0.000 1.128 149 H CA -0.528 55.525 56.048 0.008 0.000 1.342 149 H CB 1.325 31.091 29.762 0.007 0.000 1.470 149 H HN 0.446 nan 8.280 nan 0.000 0.546 150 A N 2.865 125.741 122.820 0.094 0.000 2.515 150 A HA 0.100 4.420 4.320 -0.000 0.000 0.263 150 A C 0.996 178.580 177.584 0.001 0.000 1.096 150 A CA -0.261 51.794 52.037 0.029 0.000 0.769 150 A CB -0.037 18.970 19.000 0.011 0.000 1.040 150 A HN 0.589 nan 8.150 nan 0.000 0.505 151 V N 2.806 122.684 119.914 -0.059 0.000 2.922 151 V HA 0.407 4.527 4.120 -0.000 0.000 0.242 151 V C 1.341 177.343 176.094 -0.154 0.000 1.094 151 V CA 1.396 63.628 62.300 -0.114 0.000 1.106 151 V CB -0.338 31.362 31.823 -0.204 0.000 0.799 151 V HN 1.231 nan 8.190 nan 0.000 0.474 152 G N -0.884 107.796 108.800 -0.200 0.000 2.495 152 G HA2 0.535 4.495 3.960 -0.000 0.000 0.294 152 G HA3 0.535 4.495 3.960 -0.000 0.000 0.294 152 G C -2.037 172.843 174.900 -0.035 0.000 1.397 152 G CA -0.730 44.313 45.100 -0.095 0.000 0.790 152 G HN 0.019 nan 8.290 nan 0.000 0.486 153 L N 0.766 122.043 121.223 0.089 0.000 2.322 153 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 153 L C -0.355 176.681 176.870 0.278 0.000 1.014 153 L CA -0.906 54.020 54.840 0.144 0.000 0.815 153 L CB 1.817 43.940 42.059 0.107 0.000 1.247 153 L HN 0.540 nan 8.230 nan 0.000 0.421 154 F N 3.885 123.903 119.950 0.112 0.000 2.538 154 F HA 0.062 4.589 4.527 -0.000 0.000 0.382 154 F C 1.186 177.085 175.800 0.165 0.000 1.069 154 F CA 0.328 58.418 58.000 0.151 0.000 1.138 154 F CB 0.190 39.260 39.000 0.118 0.000 1.068 154 F HN 0.499 nan 8.300 nan 0.000 0.556 155 R N 3.776 124.336 120.500 0.099 0.000 2.074 155 R HA 0.483 4.823 4.340 -0.000 0.000 0.218 155 R C -0.425 175.752 176.300 -0.205 0.000 1.137 155 R CA 0.907 56.983 56.100 -0.040 0.000 0.998 155 R CB 0.148 30.493 30.300 0.075 0.000 0.895 155 R HN 0.677 nan 8.270 nan 0.000 0.442 156 A N -0.296 122.395 122.820 -0.216 0.000 2.577 156 A HA 0.646 4.966 4.320 -0.000 0.000 0.297 156 A C -1.580 176.090 177.584 0.143 0.000 1.060 156 A CA -0.504 51.428 52.037 -0.175 0.000 0.697 156 A CB 1.361 20.309 19.000 -0.087 0.000 1.281 156 A HN 0.291 nan 8.150 nan 0.000 0.402 157 A N 0.843 123.787 122.820 0.207 0.000 2.363 157 A HA 0.592 4.912 4.320 -0.000 0.000 0.270 157 A C -0.176 177.509 177.584 0.168 0.000 1.121 157 A CA -0.270 51.975 52.037 0.347 0.000 0.800 157 A CB 0.265 19.481 19.000 0.360 0.000 1.052 157 A HN 1.436 nan 8.150 nan 0.000 0.493 158 V N 3.132 123.134 119.914 0.147 0.000 2.334 158 V HA 0.181 4.301 4.120 -0.000 0.000 0.267 158 V C -0.003 176.133 176.094 0.070 0.000 1.040 158 V CA -0.459 61.891 62.300 0.083 0.000 0.866 158 V CB -0.219 31.645 31.823 0.068 0.000 1.019 158 V HN 0.973 nan 8.190 nan 0.000 0.468 159 C N 3.432 122.765 119.300 0.055 0.000 2.365 159 C HA 0.772 5.232 4.460 -0.000 0.000 0.349 159 C C 0.713 175.722 174.990 0.031 0.000 1.191 159 C CA -0.483 58.564 59.018 0.047 0.000 2.114 159 C CB 1.201 28.970 27.740 0.048 0.000 2.367 159 C HN 0.798 nan 8.230 nan 0.000 0.530 160 T N 2.514 117.085 114.554 0.028 0.000 3.176 160 T HA 0.380 4.730 4.350 -0.000 0.000 0.337 160 T C -0.137 174.574 174.700 0.018 0.000 0.957 160 T CA -0.457 61.654 62.100 0.019 0.000 1.092 160 T CB 0.210 69.087 68.868 0.016 0.000 1.018 160 T HN 0.790 nan 8.240 nan 0.000 0.473 161 R N 1.703 122.213 120.500 0.017 0.000 3.532 161 R HA -0.217 4.123 4.340 -0.000 0.000 0.284 161 R C 1.076 177.389 176.300 0.020 0.000 1.140 161 R CA 0.753 56.862 56.100 0.016 0.000 0.768 161 R CB -2.134 28.174 30.300 0.012 0.000 1.252 161 R HN 1.271 nan 8.270 nan 0.000 0.454 162 G N -1.366 107.450 108.800 0.027 0.000 2.179 162 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 162 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 162 G C 0.094 175.019 174.900 0.041 0.000 0.977 162 G CA 0.176 45.297 45.100 0.035 0.000 0.641 162 G HN 0.278 nan 8.290 nan 0.000 0.533 163 V N 1.228 121.164 119.914 0.036 0.000 2.384 163 V HA 0.742 4.862 4.120 -0.000 0.000 0.287 163 V C 0.724 176.846 176.094 0.046 0.000 1.020 163 V CA -0.338 61.984 62.300 0.036 0.000 0.850 163 V CB 1.454 33.288 31.823 0.020 0.000 0.987 163 V HN 1.054 nan 8.190 nan 0.000 0.436 164 A N 4.838 127.696 122.820 0.064 0.000 2.404 164 A HA 0.470 4.790 4.320 -0.000 0.000 0.273 164 A C 0.770 178.386 177.584 0.054 0.000 1.144 164 A CA -0.127 51.957 52.037 0.079 0.000 0.806 164 A CB 0.136 19.206 19.000 0.117 0.000 1.080 164 A HN 0.952 nan 8.150 nan 0.000 0.509 165 K N 1.358 121.787 120.400 0.048 0.000 2.412 165 K HA 0.470 4.790 4.320 -0.000 0.000 0.202 165 K C 0.309 176.929 176.600 0.034 0.000 1.102 165 K CA 0.825 57.130 56.287 0.031 0.000 1.027 165 K CB 0.956 33.469 32.500 0.022 0.000 0.931 165 K HN 0.768 nan 8.250 nan 0.000 0.557 166 A N 0.758 123.611 122.820 0.054 0.000 2.588 166 A HA 0.713 5.033 4.320 -0.000 0.000 0.290 166 A C -1.510 176.140 177.584 0.111 0.000 1.136 166 A CA -0.711 51.364 52.037 0.064 0.000 0.681 166 A CB 1.410 20.441 19.000 0.052 0.000 1.282 166 A HN -0.015 nan 8.150 nan 0.000 0.421 167 V N -1.858 118.143 119.914 0.146 0.000 3.049 167 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 167 V C -1.423 174.829 176.094 0.263 0.000 1.148 167 V CA -0.846 61.616 62.300 0.270 0.000 0.990 167 V CB 2.052 34.025 31.823 0.250 0.000 1.039 167 V HN 0.776 nan 8.190 nan 0.000 0.430 168 D N 2.379 122.951 120.400 0.287 0.000 2.175 168 D HA 0.728 5.368 4.640 -0.000 0.000 0.248 168 D C -0.967 175.511 176.300 0.297 0.000 1.047 168 D CA 0.252 54.333 54.000 0.135 0.000 0.883 168 D CB 2.039 42.879 40.800 0.066 0.000 1.180 168 D HN 0.688 nan 8.370 nan 0.000 0.438 169 F N -0.463 119.556 119.950 0.114 0.000 2.631 169 F HA 0.540 5.067 4.527 -0.000 0.000 0.308 169 F C -1.305 174.520 175.800 0.042 0.000 1.097 169 F CA -1.253 56.815 58.000 0.114 0.000 0.952 169 F CB 0.592 39.671 39.000 0.130 0.000 1.307 169 F HN 0.077 nan 8.300 nan 0.000 0.450 170 I N 3.331 124.101 120.570 0.332 0.000 2.291 170 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 170 I C -2.390 173.858 176.117 0.219 0.000 1.050 170 I CA -1.939 59.453 61.300 0.152 0.000 1.245 170 I CB 0.853 38.879 38.000 0.042 0.000 1.405 170 I HN 0.305 nan 8.210 nan 0.000 0.478 171 P HA -0.085 nan 4.420 nan 0.000 0.265 171 P C 1.248 178.553 177.300 0.008 0.000 1.187 171 P CA -0.087 63.135 63.100 0.203 0.000 0.766 171 P CB 0.589 32.369 31.700 0.133 0.000 0.820 172 V N 0.884 120.782 119.914 -0.026 0.000 2.568 172 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 172 V C 1.568 177.579 176.094 -0.137 0.000 1.072 172 V CA 1.767 63.995 62.300 -0.119 0.000 1.084 172 V CB -1.460 30.315 31.823 -0.080 0.000 0.676 172 V HN 0.354 nan 8.190 nan 0.000 0.469 173 E N 1.454 121.609 120.200 -0.075 0.000 2.153 173 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 173 E C 2.011 178.543 176.600 -0.113 0.000 0.988 173 E CA 1.767 58.123 56.400 -0.073 0.000 0.811 173 E CB -0.649 29.030 29.700 -0.035 0.000 0.746 173 E HN 0.802 nan 8.360 nan 0.000 0.466 174 N N -0.494 118.127 118.700 -0.132 0.000 2.142 174 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 174 N C 1.244 176.588 175.510 -0.278 0.000 1.023 174 N CA 0.630 53.584 53.050 -0.161 0.000 0.852 174 N CB -0.047 38.361 38.487 -0.132 0.000 0.998 174 N HN 0.006 nan 8.380 nan 0.000 0.424 175 L N 1.435 122.394 121.223 -0.441 0.000 2.017 175 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 175 L C 1.916 178.469 176.870 -0.528 0.000 1.073 175 L CA 1.618 55.941 54.840 -0.861 0.000 0.745 175 L CB -0.642 40.675 42.059 -1.235 0.000 0.894 175 L HN 0.243 nan 8.230 nan 0.000 0.432 176 E N -1.341 118.681 120.200 -0.297 0.000 2.204 176 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 176 E C 1.919 178.456 176.600 -0.105 0.000 0.990 176 E CA 1.466 57.782 56.400 -0.139 0.000 0.821 176 E CB -0.149 29.499 29.700 -0.086 0.000 0.750 176 E HN 0.501 nan 8.360 nan 0.000 0.477 177 T N 0.148 114.627 114.554 -0.125 0.000 2.894 177 T HA -0.054 4.296 4.350 -0.000 0.000 0.258 177 T C 1.976 176.629 174.700 -0.079 0.000 1.043 177 T CA 1.118 63.170 62.100 -0.080 0.000 1.141 177 T CB -0.121 68.704 68.868 -0.073 0.000 0.873 177 T HN 0.117 nan 8.240 nan 0.000 0.449 178 T N 3.094 117.568 114.554 -0.134 0.000 2.881 178 T HA 0.074 4.424 4.350 -0.000 0.000 0.270 178 T C 1.007 175.593 174.700 -0.190 0.000 1.068 178 T CA 0.820 62.853 62.100 -0.111 0.000 1.131 178 T CB -0.337 68.459 68.868 -0.119 0.000 0.871 178 T HN 0.536 nan 8.240 nan 0.000 0.479 179 M N 0.000 119.450 119.600 -0.250 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.155 55.300 -0.242 0.000 0.988 179 M CB 0.000 32.444 32.600 -0.261 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411