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 2f9v_1_A DATA FIRST_RESID -1 DATA SEQUENCE MGAPITAYAQ QTRGLLGCII TSLTGRDKNQ VEGEVQIVST ATQTFLATCI DATA SEQUENCE NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DQDLVGWPAP QGSRSLTPCT DATA SEQUENCE CGSSDLYLVT RHADVIPVRR RGDSRGSLLS PRPISYLKGS SGGPLLCPAG DATA SEQUENCE HAVGLFRAAV CTRGVAKAVD FIPVENLETT MRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.358 176.300 0.097 0.000 1.140 -1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 -1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 0 G N 1.341 110.182 108.800 0.068 0.000 2.791 0 G HA2 0.857 4.817 3.960 -0.000 0.000 0.158 0 G HA3 0.857 4.817 3.960 -0.000 0.000 0.158 0 G C -1.954 172.961 174.900 0.026 0.000 1.193 0 G CA 0.056 45.195 45.100 0.066 0.000 1.032 0 G HN 1.039 nan 8.290 nan 0.000 0.557 1 A N 0.185 123.005 122.820 0.001 0.000 2.350 1 A HA 0.905 5.225 4.320 -0.000 0.000 0.318 1 A C -2.213 175.354 177.584 -0.028 0.000 1.132 1 A CA -1.015 51.002 52.037 -0.034 0.000 0.811 1 A CB 0.575 19.543 19.000 -0.054 0.000 1.313 1 A HN 0.690 nan 8.150 nan 0.000 0.454 2 P HA 0.397 nan 4.420 nan 0.000 0.275 2 P C -0.897 176.357 177.300 -0.078 0.000 1.228 2 P CA -0.093 62.959 63.100 -0.079 0.000 0.786 2 P CB 0.504 32.164 31.700 -0.067 0.000 0.927 3 I N 2.363 122.855 120.570 -0.131 0.000 2.421 3 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 3 I C 0.958 177.036 176.117 -0.065 0.000 1.089 3 I CA 0.138 61.379 61.300 -0.097 0.000 1.354 3 I CB 0.277 38.193 38.000 -0.141 0.000 1.413 3 I HN 0.457 nan 8.210 nan 0.000 0.513 4 T N 3.101 117.642 114.554 -0.022 0.000 2.893 4 T HA 0.885 5.235 4.350 -0.000 0.000 0.291 4 T C -0.580 174.134 174.700 0.024 0.000 1.028 4 T CA -0.854 61.251 62.100 0.008 0.000 0.995 4 T CB 2.259 71.143 68.868 0.028 0.000 1.051 4 T HN 0.645 nan 8.240 nan 0.000 0.470 5 A N 1.946 124.791 122.820 0.041 0.000 2.539 5 A HA 0.858 5.178 4.320 -0.000 0.000 0.296 5 A C -1.500 176.143 177.584 0.098 0.000 1.073 5 A CA -1.139 50.907 52.037 0.016 0.000 0.700 5 A CB 1.326 20.315 19.000 -0.019 0.000 1.296 5 A HN 1.376 nan 8.150 nan 0.000 0.405 6 Y N -0.908 119.393 120.300 0.002 0.000 2.553 6 Y HA 0.869 5.419 4.550 -0.000 0.000 0.347 6 Y C -0.293 175.606 175.900 -0.001 0.000 1.019 6 Y CA -1.063 57.038 58.100 0.002 0.000 1.032 6 Y CB 1.240 39.700 38.460 -0.000 0.000 1.284 6 Y HN 1.097 nan 8.280 nan 0.000 0.466 7 A N 2.563 125.515 122.820 0.219 0.000 2.356 7 A HA 0.810 5.130 4.320 -0.000 0.000 0.323 7 A C -1.250 176.444 177.584 0.184 0.000 1.119 7 A CA -0.953 51.147 52.037 0.105 0.000 0.790 7 A CB 1.641 20.673 19.000 0.053 0.000 1.273 7 A HN 0.830 nan 8.150 nan 0.000 0.452 8 Q N 0.713 120.576 119.800 0.104 0.000 2.263 8 Q HA 0.274 4.614 4.340 -0.000 0.000 0.266 8 Q C -1.190 174.831 176.000 0.036 0.000 1.002 8 Q CA -0.351 55.510 55.803 0.096 0.000 0.790 8 Q CB 2.433 31.252 28.738 0.135 0.000 1.272 8 Q HN 0.844 nan 8.270 nan 0.000 0.435 9 Q N 0.928 120.743 119.800 0.025 0.000 2.288 9 Q HA 0.216 4.556 4.340 -0.000 0.000 0.254 9 Q C 0.282 176.281 176.000 -0.001 0.000 0.932 9 Q CA 0.427 56.233 55.803 0.004 0.000 0.902 9 Q CB 0.848 29.588 28.738 0.005 0.000 1.203 9 Q HN 0.823 nan 8.270 nan 0.000 0.415 10 T N 0.578 115.122 114.554 -0.016 0.000 2.958 10 T HA 0.378 4.728 4.350 -0.000 0.000 0.256 10 T C 0.485 175.169 174.700 -0.026 0.000 0.983 10 T CA -0.284 61.804 62.100 -0.020 0.000 0.924 10 T CB 0.535 69.386 68.868 -0.029 0.000 1.136 10 T HN 0.488 nan 8.240 nan 0.000 0.506 11 R N -0.445 120.038 120.500 -0.029 0.000 2.739 11 R HA 0.667 5.007 4.340 -0.000 0.000 0.271 11 R C -0.691 175.594 176.300 -0.024 0.000 1.010 11 R CA -0.790 55.292 56.100 -0.030 0.000 0.897 11 R CB 2.158 32.432 30.300 -0.043 0.000 1.236 11 R HN 0.301 nan 8.270 nan 0.000 0.466 12 G N 0.362 109.149 108.800 -0.020 0.000 2.667 12 G HA2 0.333 4.293 3.960 -0.000 0.000 0.310 12 G HA3 0.333 4.293 3.960 -0.000 0.000 0.310 12 G C 0.316 175.207 174.900 -0.015 0.000 1.259 12 G CA -0.625 44.467 45.100 -0.014 0.000 1.019 12 G HN 0.434 nan 8.290 nan 0.000 0.496 13 L N -0.096 121.122 121.223 -0.008 0.000 2.010 13 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 13 L C 2.614 179.479 176.870 -0.009 0.000 1.077 13 L CA 1.799 56.635 54.840 -0.006 0.000 0.773 13 L CB -0.589 41.470 42.059 0.000 0.000 0.892 13 L HN 0.541 nan 8.230 nan 0.000 0.436 14 L N -1.366 119.852 121.223 -0.008 0.000 2.056 14 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 14 L C 2.338 179.199 176.870 -0.014 0.000 1.078 14 L CA 1.365 56.199 54.840 -0.009 0.000 0.749 14 L CB -0.939 41.115 42.059 -0.008 0.000 0.901 14 L HN 0.504 nan 8.230 nan 0.000 0.433 15 G N -1.199 107.591 108.800 -0.017 0.000 2.432 15 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 15 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 15 G C 1.804 176.686 174.900 -0.030 0.000 1.135 15 G CA 0.777 45.863 45.100 -0.023 0.000 0.767 15 G HN 0.530 nan 8.290 nan 0.000 0.550 16 C N 0.382 119.664 119.300 -0.030 0.000 2.453 16 C HA 0.101 4.561 4.460 -0.000 0.000 0.277 16 C C 2.865 177.836 174.990 -0.032 0.000 1.262 16 C CA 0.796 59.791 59.018 -0.038 0.000 1.718 16 C CB -1.040 26.678 27.740 -0.036 0.000 2.031 16 C HN 0.450 nan 8.230 nan 0.000 0.480 17 I N 1.032 121.589 120.570 -0.021 0.000 2.179 17 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 17 I C 2.482 178.588 176.117 -0.019 0.000 1.088 17 I CA 1.945 63.236 61.300 -0.016 0.000 1.357 17 I CB -0.540 37.455 38.000 -0.009 0.000 1.051 17 I HN 0.315 nan 8.210 nan 0.000 0.409 18 I N 0.575 121.133 120.570 -0.020 0.000 2.163 18 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 18 I C 2.558 178.658 176.117 -0.028 0.000 1.085 18 I CA 1.786 63.074 61.300 -0.021 0.000 1.347 18 I CB -0.733 37.255 38.000 -0.020 0.000 1.044 18 I HN 0.258 nan 8.210 nan 0.000 0.408 19 T N -0.541 113.992 114.554 -0.035 0.000 2.833 19 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 19 T C 2.083 176.753 174.700 -0.051 0.000 1.054 19 T CA 1.625 63.697 62.100 -0.046 0.000 1.135 19 T CB -0.222 68.611 68.868 -0.057 0.000 0.869 19 T HN 0.321 nan 8.240 nan 0.000 0.466 20 S N 0.735 116.409 115.700 -0.044 0.000 2.356 20 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 20 S C 1.977 176.559 174.600 -0.030 0.000 1.032 20 S CA 0.900 59.075 58.200 -0.040 0.000 1.005 20 S CB -0.449 62.735 63.200 -0.027 0.000 0.867 20 S HN 0.418 nan 8.310 nan 0.000 0.449 21 L N 0.933 122.142 121.223 -0.023 0.000 2.005 21 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 21 L C 3.056 179.914 176.870 -0.020 0.000 1.072 21 L CA 1.815 56.645 54.840 -0.017 0.000 0.744 21 L CB -1.532 40.520 42.059 -0.012 0.000 0.895 21 L HN 0.509 nan 8.230 nan 0.000 0.433 22 T N -2.609 111.930 114.554 -0.024 0.000 2.788 22 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 22 T C 1.599 176.280 174.700 -0.032 0.000 1.044 22 T CA 1.001 63.085 62.100 -0.026 0.000 1.139 22 T CB -0.599 68.253 68.868 -0.027 0.000 0.867 22 T HN 0.558 nan 8.240 nan 0.000 0.454 23 G N 1.471 110.246 108.800 -0.042 0.000 2.143 23 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 23 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 23 G C 0.128 174.991 174.900 -0.061 0.000 0.991 23 G CA 0.258 45.326 45.100 -0.054 0.000 0.689 23 G HN 0.894 nan 8.290 nan 0.000 0.522 24 R N 0.384 120.852 120.500 -0.054 0.000 2.371 24 R HA 0.502 4.842 4.340 -0.000 0.000 0.312 24 R C -1.534 174.731 176.300 -0.057 0.000 0.980 24 R CA -0.627 55.441 56.100 -0.053 0.000 0.867 24 R CB 0.686 30.962 30.300 -0.040 0.000 1.163 24 R HN 0.129 nan 8.270 nan 0.000 0.492 25 D N 3.142 123.500 120.400 -0.070 0.000 2.441 25 D HA 0.163 4.803 4.640 -0.000 0.000 0.231 25 D C -0.045 176.219 176.300 -0.061 0.000 1.073 25 D CA -0.528 53.430 54.000 -0.070 0.000 0.850 25 D CB 1.251 41.996 40.800 -0.092 0.000 1.062 25 D HN 0.287 nan 8.370 nan 0.000 0.524 26 K N 2.398 122.769 120.400 -0.048 0.000 2.404 26 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 26 K C 0.187 176.764 176.600 -0.039 0.000 1.023 26 K CA -0.193 56.069 56.287 -0.041 0.000 1.094 26 K CB -0.408 32.073 32.500 -0.032 0.000 0.841 26 K HN 0.522 nan 8.250 nan 0.000 0.523 27 N N 2.034 120.708 118.700 -0.044 0.000 2.416 27 N HA -0.069 4.671 4.740 -0.000 0.000 0.246 27 N C 0.146 175.633 175.510 -0.038 0.000 1.260 27 N CA 0.066 53.092 53.050 -0.039 0.000 0.897 27 N CB 0.448 38.909 38.487 -0.045 0.000 1.110 27 N HN -0.041 nan 8.380 nan 0.000 0.439 28 Q N 1.636 121.418 119.800 -0.029 0.000 2.314 28 Q HA 0.268 4.608 4.340 -0.000 0.000 0.258 28 Q C -1.216 174.767 176.000 -0.029 0.000 0.954 28 Q CA -0.110 55.678 55.803 -0.025 0.000 0.890 28 Q CB 1.030 29.759 28.738 -0.015 0.000 1.210 28 Q HN 0.319 nan 8.270 nan 0.000 0.410 29 V N 4.288 124.183 119.914 -0.031 0.000 2.495 29 V HA 0.609 4.729 4.120 -0.000 0.000 0.298 29 V C -1.252 174.826 176.094 -0.027 0.000 1.031 29 V CA -0.232 62.046 62.300 -0.037 0.000 0.871 29 V CB 1.705 33.497 31.823 -0.051 0.000 0.988 29 V HN 1.010 nan 8.190 nan 0.000 0.432 30 E N 3.836 124.020 120.200 -0.027 0.000 2.416 30 E HA 0.813 5.163 4.350 -0.000 0.000 0.273 30 E C -0.274 176.300 176.600 -0.044 0.000 0.935 30 E CA -0.326 56.060 56.400 -0.023 0.000 0.784 30 E CB 2.160 31.859 29.700 -0.003 0.000 1.301 30 E HN 1.397 nan 8.360 nan 0.000 0.454 31 G N 1.007 109.776 108.800 -0.050 0.000 2.663 31 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 31 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 31 G C 0.144 175.012 174.900 -0.054 0.000 1.288 31 G CA -0.190 44.862 45.100 -0.080 0.000 0.836 31 G HN 0.563 nan 8.290 nan 0.000 0.584 32 E N -1.364 118.801 120.200 -0.058 0.000 2.364 32 E HA 0.226 4.576 4.350 -0.000 0.000 0.196 32 E C 0.907 177.503 176.600 -0.006 0.000 0.990 32 E CA 0.802 57.188 56.400 -0.024 0.000 0.886 32 E CB 0.761 30.447 29.700 -0.025 0.000 0.866 32 E HN 0.672 nan 8.360 nan 0.000 0.493 33 V N 2.899 122.795 119.914 -0.030 0.000 2.487 33 V HA 0.227 4.347 4.120 -0.000 0.000 0.298 33 V C -0.572 175.499 176.094 -0.038 0.000 1.028 33 V CA -0.866 61.426 62.300 -0.013 0.000 0.860 33 V CB 1.858 33.672 31.823 -0.015 0.000 0.991 33 V HN 0.020 nan 8.190 nan 0.000 0.427 34 Q N 4.185 123.968 119.800 -0.028 0.000 2.307 34 Q HA 0.558 4.898 4.340 -0.000 0.000 0.262 34 Q C -0.484 175.461 176.000 -0.092 0.000 0.961 34 Q CA -0.459 55.304 55.803 -0.066 0.000 0.882 34 Q CB 2.596 31.288 28.738 -0.076 0.000 1.264 34 Q HN 0.671 nan 8.270 nan 0.000 0.446 35 I N 2.442 122.947 120.570 -0.108 0.000 2.436 35 I HA 0.129 4.299 4.170 -0.000 0.000 0.289 35 I C 0.068 176.065 176.117 -0.201 0.000 1.083 35 I CA -0.304 60.915 61.300 -0.135 0.000 1.372 35 I CB 0.537 38.474 38.000 -0.105 0.000 1.408 35 I HN 0.129 nan 8.210 nan 0.000 0.516 36 V N 5.772 125.490 119.914 -0.327 0.000 2.769 36 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 36 V C -0.103 175.660 176.094 -0.551 0.000 1.058 36 V CA -0.147 61.872 62.300 -0.469 0.000 0.952 36 V CB 2.297 33.767 31.823 -0.589 0.000 1.019 36 V HN 0.787 nan 8.190 nan 0.000 0.445 37 S N 1.413 116.890 115.700 -0.373 0.000 2.579 37 S HA 0.843 5.313 4.470 -0.000 0.000 0.272 37 S C -0.557 174.001 174.600 -0.071 0.000 1.141 37 S CA 0.005 58.088 58.200 -0.195 0.000 0.843 37 S CB 2.139 65.277 63.200 -0.104 0.000 1.122 37 S HN 1.095 nan 8.310 nan 0.000 0.468 38 T N -0.520 114.067 114.554 0.055 0.000 0.000 38 T HA 0.758 5.108 4.350 -0.000 0.000 0.000 38 T C 1.049 175.783 174.700 0.058 0.000 0.000 38 T CA -0.120 62.026 62.100 0.076 0.000 0.000 38 T CB 0.888 69.852 68.868 0.160 0.000 0.000 38 T HN 0.775 nan 8.240 nan 0.000 0.000 39 A N 0.123 122.970 122.820 0.046 0.000 2.119 39 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 39 A C 2.051 179.663 177.584 0.047 0.000 1.153 39 A CA 1.788 53.846 52.037 0.035 0.000 0.692 39 A CB -1.463 17.551 19.000 0.024 0.000 0.799 39 A HN 0.864 nan 8.150 nan 0.000 0.458 40 T N 0.009 114.602 114.554 0.065 0.000 2.739 40 T HA 0.102 4.452 4.350 -0.000 0.000 0.249 40 T C 0.969 175.723 174.700 0.090 0.000 1.050 40 T CA 1.171 63.311 62.100 0.067 0.000 1.165 40 T CB -0.133 68.772 68.868 0.061 0.000 0.872 40 T HN 0.801 nan 8.240 nan 0.000 0.411 41 Q N -0.145 119.742 119.800 0.145 0.000 2.605 41 Q HA 0.673 5.013 4.340 -0.000 0.000 0.296 41 Q C -1.239 174.942 176.000 0.303 0.000 1.056 41 Q CA -0.990 54.927 55.803 0.191 0.000 0.778 41 Q CB 2.023 30.862 28.738 0.168 0.000 1.497 41 Q HN 0.123 nan 8.270 nan 0.000 0.443 42 T N 0.296 115.025 114.554 0.293 0.000 2.876 42 T HA 0.784 5.134 4.350 -0.000 0.000 0.289 42 T C -1.367 173.551 174.700 0.363 0.000 1.014 42 T CA -0.367 61.855 62.100 0.202 0.000 0.986 42 T CB 0.790 69.682 68.868 0.041 0.000 1.021 42 T HN 0.552 nan 8.240 nan 0.000 0.458 43 F N 2.051 122.013 119.950 0.020 0.000 3.523 43 F HA 0.780 5.307 4.527 -0.000 0.000 0.328 43 F C -2.096 173.723 175.800 0.032 0.000 1.181 43 F CA -1.499 56.519 58.000 0.031 0.000 0.901 43 F CB 0.575 39.590 39.000 0.025 0.000 1.586 43 F HN 0.466 nan 8.300 nan 0.000 0.520 44 L N 0.923 122.240 121.223 0.156 0.000 2.323 44 L HA 0.940 5.280 4.340 -0.000 0.000 0.265 44 L C -0.810 176.146 176.870 0.144 0.000 1.012 44 L CA -1.319 53.553 54.840 0.052 0.000 0.820 44 L CB 1.916 44.033 42.059 0.096 0.000 1.334 44 L HN 0.959 nan 8.230 nan 0.000 0.427 45 A N 0.391 123.272 122.820 0.100 0.000 2.398 45 A HA 0.796 5.116 4.320 -0.000 0.000 0.301 45 A C -0.791 176.890 177.584 0.163 0.000 1.041 45 A CA -0.414 51.744 52.037 0.201 0.000 0.711 45 A CB 1.685 20.819 19.000 0.224 0.000 1.240 45 A HN 0.594 nan 8.150 nan 0.000 0.420 46 T N 1.346 116.029 114.554 0.216 0.000 2.807 46 T HA 0.424 4.774 4.350 -0.000 0.000 0.279 46 T C -0.397 174.438 174.700 0.225 0.000 0.993 46 T CA -0.220 61.986 62.100 0.177 0.000 0.970 46 T CB 0.758 69.720 68.868 0.158 0.000 0.950 46 T HN 0.686 nan 8.240 nan 0.000 0.441 47 C N 4.542 123.934 119.300 0.154 0.000 2.303 47 C HA 0.573 5.033 4.460 -0.000 0.000 0.341 47 C C 0.309 175.401 174.990 0.170 0.000 1.244 47 C CA -0.884 58.230 59.018 0.160 0.000 1.765 47 C CB -1.789 26.003 27.740 0.086 0.000 2.379 47 C HN 0.717 nan 8.230 nan 0.000 0.530 48 I N 3.975 124.708 120.570 0.270 0.000 2.478 48 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 48 I C -0.489 175.766 176.117 0.229 0.000 1.042 48 I CA -0.362 61.067 61.300 0.214 0.000 1.067 48 I CB 1.376 39.496 38.000 0.199 0.000 1.233 48 I HN 0.600 nan 8.210 nan 0.000 0.431 49 N N 4.921 123.700 118.700 0.131 0.000 2.688 49 N HA -0.194 4.546 4.740 -0.000 0.000 0.258 49 N C 0.941 176.525 175.510 0.122 0.000 1.016 49 N CA 1.427 54.547 53.050 0.116 0.000 0.747 49 N CB -0.933 37.628 38.487 0.124 0.000 0.895 49 N HN 1.179 nan 8.380 nan 0.000 0.543 50 G N -3.015 105.840 108.800 0.093 0.000 2.189 50 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 50 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 50 G C 0.038 174.974 174.900 0.061 0.000 0.975 50 G CA 0.565 45.707 45.100 0.070 0.000 0.644 50 G HN 0.616 nan 8.290 nan 0.000 0.537 51 V N 0.244 120.204 119.914 0.077 0.000 2.495 51 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 51 V C 0.633 176.680 176.094 -0.078 0.000 1.031 51 V CA -0.511 61.745 62.300 -0.074 0.000 0.871 51 V CB 1.789 33.467 31.823 -0.241 0.000 0.988 51 V HN 0.522 nan 8.190 nan 0.000 0.432 52 C N 6.805 126.069 119.300 -0.059 0.000 2.192 52 C HA 0.482 4.942 4.460 -0.000 0.000 0.337 52 C C -0.244 174.817 174.990 0.119 0.000 1.103 52 C CA -0.964 58.122 59.018 0.114 0.000 1.581 52 C CB -1.575 26.286 27.740 0.203 0.000 2.070 52 C HN 0.811 nan 8.230 nan 0.000 0.485 53 W N 4.089 125.491 121.300 0.170 0.000 2.381 53 W HA 0.574 5.234 4.660 -0.000 0.000 0.329 53 W C 0.768 177.373 176.519 0.143 0.000 1.157 53 W CA -0.005 57.407 57.345 0.112 0.000 1.240 53 W CB 1.358 30.856 29.460 0.065 0.000 1.199 53 W HN 0.597 nan 8.180 nan 0.000 0.579 54 T N 0.473 115.249 114.554 0.371 0.000 2.754 54 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 54 T C -1.473 173.341 174.700 0.190 0.000 1.205 54 T CA -0.684 61.606 62.100 0.317 0.000 1.009 54 T CB 1.109 70.257 68.868 0.466 0.000 1.368 54 T HN 0.133 nan 8.240 nan 0.000 0.509 55 V N 3.065 123.032 119.914 0.088 0.000 2.530 55 V HA 0.298 4.418 4.120 -0.000 0.000 0.282 55 V C 0.799 176.781 176.094 -0.187 0.000 1.048 55 V CA -0.085 62.139 62.300 -0.127 0.000 0.997 55 V CB 0.902 32.471 31.823 -0.423 0.000 0.987 55 V HN 0.939 nan 8.190 nan 0.000 0.477 56 Y N 5.848 126.053 120.300 -0.160 0.000 2.274 56 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 56 Y C 2.256 178.081 175.900 -0.124 0.000 1.145 56 Y CA 2.345 60.383 58.100 -0.105 0.000 1.203 56 Y CB -0.050 38.392 38.460 -0.029 0.000 0.984 56 Y HN 0.910 nan 8.280 nan 0.000 0.533 57 H N -2.481 116.578 119.070 -0.019 0.000 2.563 57 H HA 0.143 4.699 4.556 -0.000 0.000 0.272 57 H C 1.597 176.733 175.328 -0.321 0.000 1.005 57 H CA 0.877 56.854 56.048 -0.119 0.000 1.171 57 H CB -0.188 29.530 29.762 -0.074 0.000 1.351 57 H HN 0.478 nan 8.280 nan 0.000 0.602 58 G N 0.263 108.663 108.800 -0.668 0.000 2.907 58 G HA2 0.194 4.154 3.960 -0.000 0.000 0.200 58 G HA3 0.194 4.154 3.960 -0.000 0.000 0.200 58 G C 1.678 176.254 174.900 -0.541 0.000 1.101 58 G CA 0.333 44.773 45.100 -1.100 0.000 0.806 58 G HN 0.450 nan 8.290 nan 0.000 0.640 59 A N 0.231 122.915 122.820 -0.227 0.000 2.123 59 A HA 0.474 4.794 4.320 -0.000 0.000 0.214 59 A C 2.072 179.594 177.584 -0.105 0.000 1.152 59 A CA 1.530 53.665 52.037 0.164 0.000 0.728 59 A CB -0.830 18.390 19.000 0.365 0.000 0.814 59 A HN 1.678 nan 8.150 nan 0.000 0.464 60 G N -0.899 107.628 108.800 -0.454 0.000 2.651 60 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.315 60 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.315 60 G C 0.833 175.370 174.900 -0.604 0.000 1.258 60 G CA 1.138 45.803 45.100 -0.725 0.000 1.002 60 G HN 1.002 nan 8.290 nan 0.000 0.551 61 T N 1.316 115.726 114.554 -0.241 0.000 3.252 61 T HA 0.409 4.759 4.350 -0.000 0.000 0.286 61 T C 1.038 175.762 174.700 0.040 0.000 1.013 61 T CA 0.409 62.474 62.100 -0.058 0.000 0.914 61 T CB -0.236 68.652 68.868 0.034 0.000 1.131 61 T HN 0.592 nan 8.240 nan 0.000 0.529 62 R N 1.607 122.158 120.500 0.085 0.000 2.774 62 R HA 0.391 4.731 4.340 -0.000 0.000 0.269 62 R C 0.640 177.126 176.300 0.311 0.000 1.068 62 R CA -0.054 56.141 56.100 0.158 0.000 1.180 62 R CB 0.253 30.646 30.300 0.155 0.000 1.077 62 R HN 0.335 nan 8.270 nan 0.000 0.513 63 T N -1.285 113.401 114.554 0.220 0.000 2.918 63 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 63 T C 0.338 175.029 174.700 -0.015 0.000 1.001 63 T CA -0.840 61.397 62.100 0.228 0.000 1.041 63 T CB 1.066 69.986 68.868 0.086 0.000 1.028 63 T HN 0.441 nan 8.240 nan 0.000 0.511 64 I N 1.349 121.692 120.570 -0.380 0.000 2.359 64 I HA 0.544 4.714 4.170 -0.000 0.000 0.294 64 I C 0.382 176.271 176.117 -0.381 0.000 0.987 64 I CA -1.103 59.756 61.300 -0.736 0.000 1.225 64 I CB 0.900 37.986 38.000 -1.524 0.000 1.366 64 I HN 0.952 nan 8.210 nan 0.000 0.466 65 A N 6.061 128.702 122.820 -0.298 0.000 2.454 65 A HA 0.474 4.794 4.320 -0.000 0.000 0.260 65 A C 0.056 177.528 177.584 -0.188 0.000 1.106 65 A CA 0.132 52.055 52.037 -0.189 0.000 0.780 65 A CB -0.023 18.887 19.000 -0.150 0.000 1.044 65 A HN 0.788 nan 8.150 nan 0.000 0.498 66 S N 2.286 117.903 115.700 -0.139 0.000 2.704 66 S HA 0.749 5.219 4.470 -0.000 0.000 0.296 66 S C -2.313 172.237 174.600 -0.082 0.000 1.138 66 S CA -1.085 57.044 58.200 -0.117 0.000 0.875 66 S CB 1.816 64.949 63.200 -0.112 0.000 1.151 66 S HN 0.386 nan 8.310 nan 0.000 0.500 67 P HA 0.045 nan 4.420 nan 0.000 0.234 67 P C 0.161 177.435 177.300 -0.043 0.000 1.167 67 P CA 0.852 63.921 63.100 -0.052 0.000 0.763 67 P CB -0.095 31.578 31.700 -0.045 0.000 0.835 68 K N -0.029 120.344 120.400 -0.046 0.000 2.618 68 K HA 0.408 4.728 4.320 -0.000 0.000 0.207 68 K C 0.731 177.309 176.600 -0.037 0.000 1.058 68 K CA 0.045 56.310 56.287 -0.036 0.000 1.086 68 K CB 0.734 33.215 32.500 -0.032 0.000 0.827 68 K HN 0.110 nan 8.250 nan 0.000 0.481 69 G N 2.026 110.799 108.800 -0.044 0.000 2.631 69 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.504 69 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.504 69 G C -3.040 171.827 174.900 -0.054 0.000 1.306 69 G CA -1.295 43.780 45.100 -0.043 0.000 0.897 69 G HN -0.077 nan 8.290 nan 0.000 0.520 70 P HA 0.431 nan 4.420 nan 0.000 0.269 70 P C -0.213 177.065 177.300 -0.037 0.000 1.209 70 P CA -0.314 62.756 63.100 -0.051 0.000 0.776 70 P CB 1.146 32.831 31.700 -0.025 0.000 0.876 71 V N 4.979 124.865 119.914 -0.046 0.000 2.409 71 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 71 V C 0.481 176.644 176.094 0.116 0.000 1.020 71 V CA -0.619 61.683 62.300 0.003 0.000 0.848 71 V CB 1.147 32.951 31.823 -0.031 0.000 0.990 71 V HN 0.399 nan 8.190 nan 0.000 0.430 72 I N 3.646 124.278 120.570 0.104 0.000 2.779 72 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 72 I C 0.840 177.054 176.117 0.162 0.000 1.134 72 I CA -0.041 61.334 61.300 0.125 0.000 1.398 72 I CB 0.342 38.366 38.000 0.040 0.000 1.404 72 I HN 0.600 nan 8.210 nan 0.000 0.587 73 Q N 4.018 123.867 119.800 0.082 0.000 2.392 73 Q HA 0.102 4.442 4.340 -0.000 0.000 0.262 73 Q C 0.614 176.471 176.000 -0.237 0.000 1.003 73 Q CA 0.203 55.897 55.803 -0.181 0.000 0.888 73 Q CB 1.016 29.546 28.738 -0.347 0.000 1.260 73 Q HN 0.644 nan 8.270 nan 0.000 0.435 74 M N 0.953 120.312 119.600 -0.401 0.000 2.394 74 M HA 0.029 4.509 4.480 -0.000 0.000 0.266 74 M C -0.596 175.112 176.300 -0.986 0.000 1.098 74 M CA 1.059 55.939 55.300 -0.700 0.000 1.149 74 M CB 0.596 32.651 32.600 -0.908 0.000 1.369 74 M HN 0.528 nan 8.290 nan 0.000 0.450 75 Y N -1.065 119.088 120.300 -0.246 0.000 2.470 75 Y HA 0.407 4.957 4.550 -0.000 0.000 0.341 75 Y C -0.571 175.262 175.900 -0.111 0.000 1.021 75 Y CA -1.381 56.638 58.100 -0.136 0.000 1.025 75 Y CB 1.607 40.010 38.460 -0.096 0.000 1.266 75 Y HN -0.234 nan 8.280 nan 0.000 0.448 76 T N 2.445 117.073 114.554 0.124 0.000 2.921 76 T HA 0.387 4.737 4.350 -0.000 0.000 0.297 76 T C -1.148 173.606 174.700 0.091 0.000 1.013 76 T CA -0.987 61.180 62.100 0.112 0.000 0.990 76 T CB 1.384 70.310 68.868 0.098 0.000 1.023 76 T HN 0.562 nan 8.240 nan 0.000 0.447 77 N N 2.619 121.341 118.700 0.037 0.000 2.751 77 N HA 0.126 4.866 4.740 -0.000 0.000 0.234 77 N C 0.986 176.348 175.510 -0.247 0.000 1.403 77 N CA -0.120 52.894 53.050 -0.060 0.000 0.747 77 N CB 0.995 39.493 38.487 0.019 0.000 1.326 77 N HN 0.335 nan 8.380 nan 0.000 0.532 78 V N 0.775 120.380 119.914 -0.516 0.000 2.370 78 V HA -0.258 3.861 4.120 -0.000 0.000 0.252 78 V C 1.736 177.599 176.094 -0.386 0.000 1.068 78 V CA 1.829 63.626 62.300 -0.840 0.000 1.061 78 V CB -0.146 31.254 31.823 -0.705 0.000 0.656 78 V HN 0.532 nan 8.190 nan 0.000 0.455 79 D N -0.440 119.826 120.400 -0.224 0.000 2.103 79 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 79 D C 2.263 178.503 176.300 -0.099 0.000 0.978 79 D CA 1.076 54.996 54.000 -0.133 0.000 0.829 79 D CB -0.153 40.589 40.800 -0.097 0.000 0.981 79 D HN 0.451 nan 8.370 nan 0.000 0.464 80 Q N 0.544 120.292 119.800 -0.087 0.000 2.435 80 Q HA -0.073 4.267 4.340 -0.000 0.000 0.207 80 Q C -0.004 175.978 176.000 -0.030 0.000 0.956 80 Q CA 0.425 56.193 55.803 -0.059 0.000 0.917 80 Q CB 0.034 28.739 28.738 -0.056 0.000 0.997 80 Q HN 0.217 nan 8.270 nan 0.000 0.497 81 D N -0.634 119.746 120.400 -0.033 0.000 2.873 81 D HA -0.154 4.486 4.640 -0.000 0.000 0.228 81 D C -1.265 175.104 176.300 0.115 0.000 1.122 81 D CA 0.364 54.400 54.000 0.059 0.000 0.758 81 D CB -1.182 39.676 40.800 0.098 0.000 1.094 81 D HN 0.177 nan 8.370 nan 0.000 0.434 82 L N -0.425 120.868 121.223 0.116 0.000 2.370 82 L HA 0.801 5.141 4.340 -0.000 0.000 0.266 82 L C 0.147 177.172 176.870 0.257 0.000 1.002 82 L CA -1.091 53.868 54.840 0.198 0.000 0.818 82 L CB 2.150 44.314 42.059 0.175 0.000 1.325 82 L HN 0.026 nan 8.230 nan 0.000 0.418 83 V N -0.900 119.145 119.914 0.219 0.000 3.049 83 V HA 1.043 5.163 4.120 -0.000 0.000 0.309 83 V C -0.665 175.298 176.094 -0.219 0.000 1.148 83 V CA -0.407 61.863 62.300 -0.049 0.000 0.990 83 V CB 1.875 33.516 31.823 -0.303 0.000 1.039 83 V HN 0.796 nan 8.190 nan 0.000 0.430 84 G N 2.127 110.594 108.800 -0.554 0.000 2.753 84 G HA2 0.622 4.582 3.960 -0.000 0.000 0.297 84 G HA3 0.622 4.582 3.960 -0.000 0.000 0.297 84 G C -1.545 172.987 174.900 -0.613 0.000 1.430 84 G CA -0.545 44.096 45.100 -0.764 0.000 1.040 84 G HN 0.756 nan 8.290 nan 0.000 0.530 85 W N 0.607 121.755 121.300 -0.253 0.000 2.762 85 W HA 0.454 5.114 4.660 -0.000 0.000 0.355 85 W C -2.400 174.002 176.519 -0.195 0.000 1.124 85 W CA -2.053 55.177 57.345 -0.192 0.000 1.141 85 W CB 1.808 31.196 29.460 -0.119 0.000 1.432 85 W HN 0.266 nan 8.180 nan 0.000 0.586 86 P HA 0.095 nan 4.420 nan 0.000 0.271 86 P C -0.293 177.033 177.300 0.042 0.000 1.216 86 P CA 0.226 63.340 63.100 0.023 0.000 0.771 86 P CB 0.435 32.139 31.700 0.006 0.000 0.864 87 A N 6.229 129.064 122.820 0.026 0.000 2.546 87 A HA 0.247 4.567 4.320 -0.000 0.000 0.243 87 A C -1.753 175.832 177.584 0.002 0.000 1.063 87 A CA -0.798 51.255 52.037 0.027 0.000 0.757 87 A CB -1.193 17.827 19.000 0.033 0.000 0.991 87 A HN 0.429 nan 8.150 nan 0.000 0.503 88 P HA 0.010 nan 4.420 nan 0.000 0.267 88 P C -0.691 176.593 177.300 -0.027 0.000 1.200 88 P CA 0.014 63.089 63.100 -0.042 0.000 0.772 88 P CB 0.411 32.069 31.700 -0.070 0.000 0.855 89 Q N 1.252 121.035 119.800 -0.029 0.000 2.262 89 Q HA 0.277 4.617 4.340 -0.000 0.000 0.272 89 Q C 1.398 177.385 176.000 -0.021 0.000 1.076 89 Q CA 1.169 56.960 55.803 -0.020 0.000 0.905 89 Q CB 0.078 28.804 28.738 -0.020 0.000 1.182 89 Q HN 0.930 nan 8.270 nan 0.000 0.390 90 G N 1.865 110.656 108.800 -0.015 0.000 2.428 90 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.199 90 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.199 90 G C 0.308 175.199 174.900 -0.014 0.000 1.005 90 G CA 0.069 45.160 45.100 -0.014 0.000 0.671 90 G HN 0.697 nan 8.290 nan 0.000 0.485 91 S N 0.209 115.899 115.700 -0.015 0.000 2.600 91 S HA 0.680 5.150 4.470 -0.000 0.000 0.265 91 S C 0.121 174.717 174.600 -0.006 0.000 1.325 91 S CA 0.112 58.304 58.200 -0.014 0.000 1.002 91 S CB 2.029 65.223 63.200 -0.009 0.000 0.921 91 S HN 0.695 nan 8.310 nan 0.000 0.554 92 R N 0.408 120.904 120.500 -0.008 0.000 2.534 92 R HA 0.480 4.820 4.340 -0.000 0.000 0.301 92 R C -0.995 175.305 176.300 0.000 0.000 0.961 92 R CA -0.371 55.725 56.100 -0.006 0.000 0.871 92 R CB 1.665 31.956 30.300 -0.015 0.000 1.170 92 R HN 0.761 nan 8.270 nan 0.000 0.446 93 S N 3.678 119.382 115.700 0.007 0.000 2.585 93 S HA 0.405 4.875 4.470 -0.000 0.000 0.277 93 S C 0.133 174.725 174.600 -0.012 0.000 1.241 93 S CA -0.665 57.547 58.200 0.018 0.000 1.041 93 S CB 0.973 64.198 63.200 0.041 0.000 0.987 93 S HN 0.414 nan 8.310 nan 0.000 0.512 94 L N 1.929 123.147 121.223 -0.008 0.000 2.469 94 L HA 0.504 4.844 4.340 -0.000 0.000 0.253 94 L C 0.628 177.455 176.870 -0.071 0.000 1.143 94 L CA -0.558 54.245 54.840 -0.063 0.000 0.804 94 L CB 0.783 42.823 42.059 -0.033 0.000 1.214 94 L HN 0.675 nan 8.230 nan 0.000 0.476 95 T N -1.710 112.745 114.554 -0.165 0.000 2.876 95 T HA 0.504 4.854 4.350 -0.000 0.000 0.289 95 T C -2.711 171.972 174.700 -0.028 0.000 1.014 95 T CA -2.273 59.764 62.100 -0.104 0.000 0.986 95 T CB 1.724 70.503 68.868 -0.148 0.000 1.021 95 T HN 0.172 nan 8.240 nan 0.000 0.458 96 P HA 0.158 nan 4.420 nan 0.000 0.268 96 P C 0.131 177.514 177.300 0.139 0.000 1.208 96 P CA -0.587 62.548 63.100 0.059 0.000 0.777 96 P CB 0.297 32.014 31.700 0.029 0.000 0.875 97 C N 2.737 122.104 119.300 0.112 0.000 2.652 97 C HA 0.295 4.755 4.460 -0.000 0.000 0.412 97 C C 1.189 176.207 174.990 0.046 0.000 1.294 97 C CA 0.852 59.927 59.018 0.094 0.000 2.127 97 C CB -1.036 26.732 27.740 0.046 0.000 2.691 97 C HN 0.758 nan 8.230 nan 0.000 0.615 98 T N 0.245 114.803 114.554 0.007 0.000 3.541 98 T HA 0.156 4.506 4.350 -0.000 0.000 0.309 98 T C 0.262 174.946 174.700 -0.026 0.000 0.973 98 T CA 0.195 62.294 62.100 -0.001 0.000 0.993 98 T CB -0.931 67.946 68.868 0.014 0.000 1.206 98 T HN 0.978 nan 8.240 nan 0.000 0.489 99 C N -0.992 118.287 119.300 -0.035 0.000 3.642 99 C HA 0.744 5.204 4.460 -0.000 0.000 0.305 99 C C 2.052 177.030 174.990 -0.019 0.000 1.492 99 C CA -0.019 58.978 59.018 -0.036 0.000 1.809 99 C CB -0.838 26.867 27.740 -0.059 0.000 2.639 99 C HN 0.915 nan 8.230 nan 0.000 0.672 100 G N 2.179 110.973 108.800 -0.010 0.000 2.258 100 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.274 100 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.274 100 G C 0.159 175.057 174.900 -0.004 0.000 1.021 100 G CA 0.845 45.944 45.100 -0.001 0.000 0.798 100 G HN 1.136 nan 8.290 nan 0.000 0.507 101 S N -0.433 115.261 115.700 -0.010 0.000 2.560 101 S HA 0.428 4.898 4.470 -0.000 0.000 0.284 101 S C 1.769 176.358 174.600 -0.019 0.000 1.327 101 S CA 0.729 58.921 58.200 -0.013 0.000 1.055 101 S CB 0.583 63.777 63.200 -0.010 0.000 0.868 101 S HN 1.229 nan 8.310 nan 0.000 0.506 102 S N 2.376 118.063 115.700 -0.022 0.000 2.524 102 S HA 0.154 4.624 4.470 -0.000 0.000 0.216 102 S C -0.166 174.393 174.600 -0.069 0.000 0.987 102 S CA -0.298 57.886 58.200 -0.026 0.000 0.909 102 S CB -0.047 63.145 63.200 -0.013 0.000 0.781 102 S HN 0.773 nan 8.310 nan 0.000 0.521 103 D N 2.611 122.955 120.400 -0.094 0.000 2.428 103 D HA 0.406 5.046 4.640 -0.000 0.000 0.221 103 D C -0.410 175.676 176.300 -0.356 0.000 1.123 103 D CA -0.079 53.803 54.000 -0.197 0.000 0.869 103 D CB 1.229 41.967 40.800 -0.105 0.000 1.032 103 D HN 0.311 nan 8.370 nan 0.000 0.506 104 L N 1.413 122.355 121.223 -0.468 0.000 2.332 104 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 104 L C -0.808 175.546 176.870 -0.861 0.000 1.016 104 L CA -1.099 53.443 54.840 -0.497 0.000 0.809 104 L CB 0.881 42.743 42.059 -0.329 0.000 1.280 104 L HN 0.233 nan 8.230 nan 0.000 0.447 105 Y N 1.339 121.596 120.300 -0.071 0.000 2.329 105 Y HA 0.424 4.974 4.550 -0.000 0.000 0.328 105 Y C -0.497 175.361 175.900 -0.070 0.000 0.992 105 Y CA -0.646 57.422 58.100 -0.054 0.000 1.151 105 Y CB 1.871 40.313 38.460 -0.029 0.000 1.150 105 Y HN 0.284 nan 8.280 nan 0.000 0.450 106 L N 4.562 125.793 121.223 0.013 0.000 2.276 106 L HA 0.637 4.977 4.340 -0.000 0.000 0.286 106 L C -0.938 175.938 176.870 0.010 0.000 1.061 106 L CA -0.395 54.422 54.840 -0.039 0.000 0.807 106 L CB 0.831 42.801 42.059 -0.147 0.000 1.177 106 L HN 0.419 nan 8.230 nan 0.000 0.429 107 V N 4.913 124.834 119.914 0.011 0.000 2.334 107 V HA 0.309 4.429 4.120 -0.000 0.000 0.267 107 V C 0.734 176.829 176.094 0.002 0.000 1.040 107 V CA -0.204 62.109 62.300 0.021 0.000 0.866 107 V CB 0.642 32.476 31.823 0.018 0.000 1.019 107 V HN 0.955 nan 8.190 nan 0.000 0.468 108 T N 2.540 117.094 114.554 0.001 0.000 2.828 108 T HA 0.203 4.553 4.350 -0.000 0.000 0.290 108 T C 1.335 175.979 174.700 -0.092 0.000 1.019 108 T CA -0.327 61.752 62.100 -0.036 0.000 1.031 108 T CB 0.605 69.457 68.868 -0.027 0.000 1.001 108 T HN 0.757 nan 8.240 nan 0.000 0.531 109 R N 0.117 120.500 120.500 -0.195 0.000 2.241 109 R HA -0.092 4.248 4.340 -0.000 0.000 0.224 109 R C 1.106 177.195 176.300 -0.352 0.000 1.101 109 R CA 1.240 57.176 56.100 -0.273 0.000 0.995 109 R CB -0.654 29.458 30.300 -0.314 0.000 0.870 109 R HN 0.719 nan 8.270 nan 0.000 0.463 110 H N 0.463 119.481 119.070 -0.086 0.000 2.526 110 H HA 0.331 4.887 4.556 -0.000 0.000 0.274 110 H C 0.787 176.081 175.328 -0.057 0.000 0.999 110 H CA 0.330 56.322 56.048 -0.093 0.000 1.157 110 H CB 0.729 30.381 29.762 -0.183 0.000 1.407 110 H HN 0.406 nan 8.280 nan 0.000 0.568 111 A N 1.165 123.994 122.820 0.016 0.000 2.925 111 A HA -0.183 4.137 4.320 -0.000 0.000 0.265 111 A C -0.508 177.105 177.584 0.048 0.000 1.419 111 A CA 0.710 52.761 52.037 0.023 0.000 0.807 111 A CB -1.824 17.199 19.000 0.039 0.000 1.043 111 A HN 0.340 nan 8.150 nan 0.000 0.600 112 D N -0.377 120.057 120.400 0.056 0.000 2.177 112 D HA 0.520 5.160 4.640 -0.000 0.000 0.247 112 D C -0.026 176.335 176.300 0.102 0.000 1.063 112 D CA -0.078 53.979 54.000 0.096 0.000 0.867 112 D CB 1.853 42.740 40.800 0.144 0.000 1.168 112 D HN 0.211 nan 8.370 nan 0.000 0.445 113 V N 3.687 123.661 119.914 0.100 0.000 2.370 113 V HA 0.382 4.502 4.120 -0.000 0.000 0.283 113 V C 0.380 176.559 176.094 0.142 0.000 1.023 113 V CA -0.748 61.613 62.300 0.101 0.000 0.857 113 V CB 1.114 32.967 31.823 0.051 0.000 0.985 113 V HN 0.370 nan 8.190 nan 0.000 0.443 114 I N 3.808 124.468 120.570 0.151 0.000 2.465 114 I HA 0.666 4.836 4.170 -0.000 0.000 0.291 114 I C -2.626 173.565 176.117 0.123 0.000 1.014 114 I CA -2.612 58.765 61.300 0.127 0.000 1.093 114 I CB 2.639 40.685 38.000 0.076 0.000 1.267 114 I HN 0.365 nan 8.210 nan 0.000 0.431 115 P HA 0.110 nan 4.420 nan 0.000 0.268 115 P C -0.734 176.494 177.300 -0.119 0.000 1.204 115 P CA 0.038 63.127 63.100 -0.018 0.000 0.768 115 P CB 1.731 33.477 31.700 0.078 0.000 0.842 116 V N 4.177 123.945 119.914 -0.242 0.000 2.623 116 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 116 V C 0.187 176.179 176.094 -0.171 0.000 1.054 116 V CA -0.764 61.441 62.300 -0.158 0.000 0.882 116 V CB 1.990 33.729 31.823 -0.139 0.000 1.002 116 V HN 0.476 nan 8.190 nan 0.000 0.424 117 R N 3.596 124.042 120.500 -0.089 0.000 2.202 117 R HA 0.452 4.792 4.340 -0.000 0.000 0.334 117 R C -0.116 176.178 176.300 -0.010 0.000 1.036 117 R CA -0.581 55.480 56.100 -0.065 0.000 0.878 117 R CB 0.379 30.654 30.300 -0.042 0.000 1.067 117 R HN 0.716 nan 8.270 nan 0.000 0.457 118 R N 3.098 123.598 120.500 0.001 0.000 2.484 118 R HA 0.059 4.399 4.340 -0.000 0.000 0.293 118 R C -0.277 176.056 176.300 0.055 0.000 1.023 118 R CA 0.687 56.834 56.100 0.078 0.000 1.037 118 R CB 0.455 30.806 30.300 0.086 0.000 0.951 118 R HN 0.628 nan 8.270 nan 0.000 0.418 119 R N 3.474 124.012 120.500 0.064 0.000 2.727 119 R HA 0.302 4.642 4.340 -0.000 0.000 0.410 119 R C -0.351 175.955 176.300 0.009 0.000 1.101 119 R CA 0.161 56.278 56.100 0.027 0.000 1.045 119 R CB 1.246 31.557 30.300 0.019 0.000 1.380 119 R HN 0.901 nan 8.270 nan 0.000 0.587 120 G N 0.308 109.117 108.800 0.014 0.000 2.361 120 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.305 120 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.305 120 G C -0.653 174.218 174.900 -0.049 0.000 1.367 120 G CA -0.791 44.293 45.100 -0.027 0.000 0.951 120 G HN -0.043 nan 8.290 nan 0.000 0.615 121 D N -0.345 120.003 120.400 -0.087 0.000 2.263 121 D HA 0.028 4.668 4.640 -0.000 0.000 0.208 121 D C 2.156 178.255 176.300 -0.335 0.000 0.971 121 D CA 2.192 56.125 54.000 -0.111 0.000 0.867 121 D CB 0.140 40.888 40.800 -0.086 0.000 0.929 121 D HN 0.746 nan 8.370 nan 0.000 0.492 122 S N -1.664 113.720 115.700 -0.527 0.000 2.977 122 S HA 0.349 4.819 4.470 -0.000 0.000 0.250 122 S C 0.163 174.196 174.600 -0.945 0.000 1.005 122 S CA -0.855 56.743 58.200 -1.002 0.000 1.081 122 S CB 0.926 63.819 63.200 -0.511 0.000 1.018 122 S HN 0.060 nan 8.310 nan 0.000 0.539 123 R N -0.405 119.721 120.500 -0.624 0.000 2.710 123 R HA 0.682 5.022 4.340 -0.000 0.000 0.270 123 R C -1.266 175.145 176.300 0.185 0.000 1.021 123 R CA -0.276 55.749 56.100 -0.125 0.000 0.889 123 R CB 1.413 31.668 30.300 -0.077 0.000 1.243 123 R HN 0.378 nan 8.270 nan 0.000 0.464 124 G N 0.439 109.378 108.800 0.231 0.000 2.673 124 G HA2 0.422 4.382 3.960 -0.000 0.000 0.292 124 G HA3 0.422 4.382 3.960 -0.000 0.000 0.292 124 G C -1.653 173.306 174.900 0.099 0.000 1.450 124 G CA -0.619 44.586 45.100 0.175 0.000 0.837 124 G HN 0.584 nan 8.290 nan 0.000 0.505 125 S N 0.211 115.937 115.700 0.044 0.000 2.503 125 S HA 0.696 5.166 4.470 -0.000 0.000 0.301 125 S C -0.079 174.518 174.600 -0.005 0.000 1.087 125 S CA -0.846 57.367 58.200 0.022 0.000 1.042 125 S CB 1.626 64.834 63.200 0.013 0.000 1.043 125 S HN 0.642 nan 8.310 nan 0.000 0.489 126 L N 3.245 124.462 121.223 -0.010 0.000 2.462 126 L HA 0.160 4.500 4.340 -0.000 0.000 0.272 126 L C 1.261 178.113 176.870 -0.031 0.000 1.166 126 L CA -0.467 54.353 54.840 -0.033 0.000 0.880 126 L CB 0.033 42.066 42.059 -0.043 0.000 1.142 126 L HN 0.746 nan 8.230 nan 0.000 0.473 127 L N 2.095 123.298 121.223 -0.034 0.000 2.217 127 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 127 L C 0.762 177.617 176.870 -0.026 0.000 1.107 127 L CA 0.814 55.639 54.840 -0.024 0.000 0.783 127 L CB -0.330 41.718 42.059 -0.018 0.000 0.919 127 L HN 0.743 nan 8.230 nan 0.000 0.442 128 S N -0.511 115.167 115.700 -0.038 0.000 2.395 128 S HA 0.419 4.889 4.470 -0.000 0.000 0.207 128 S C -2.382 172.168 174.600 -0.083 0.000 1.454 128 S CA -1.366 56.803 58.200 -0.052 0.000 1.211 128 S CB 0.714 63.885 63.200 -0.049 0.000 1.093 128 S HN -0.071 nan 8.310 nan 0.000 0.472 129 P HA 0.106 nan 4.420 nan 0.000 0.269 129 P C -0.505 176.720 177.300 -0.125 0.000 1.205 129 P CA -0.024 63.031 63.100 -0.075 0.000 0.780 129 P CB 0.500 32.175 31.700 -0.041 0.000 0.858 130 R N 0.390 120.811 120.500 -0.131 0.000 2.739 130 R HA 0.455 4.795 4.340 -0.000 0.000 0.271 130 R C -2.637 173.627 176.300 -0.059 0.000 1.010 130 R CA -2.104 53.882 56.100 -0.189 0.000 0.897 130 R CB 1.602 31.633 30.300 -0.448 0.000 1.236 130 R HN 0.352 nan 8.270 nan 0.000 0.466 131 P HA 0.044 nan 4.420 nan 0.000 0.269 131 P C 0.905 178.268 177.300 0.105 0.000 1.209 131 P CA -0.297 62.833 63.100 0.050 0.000 0.776 131 P CB 0.712 32.450 31.700 0.064 0.000 0.876 132 I N 3.336 123.969 120.570 0.104 0.000 2.399 132 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 132 I C 2.111 178.335 176.117 0.178 0.000 1.146 132 I CA 2.062 63.445 61.300 0.139 0.000 1.412 132 I CB -0.784 37.284 38.000 0.114 0.000 1.076 132 I HN 0.379 nan 8.210 nan 0.000 0.432 133 S N -1.067 114.732 115.700 0.165 0.000 2.423 133 S HA -0.266 4.204 4.470 -0.000 0.000 0.231 133 S C 2.161 176.905 174.600 0.241 0.000 1.014 133 S CA 1.032 59.337 58.200 0.175 0.000 0.965 133 S CB -1.220 62.060 63.200 0.133 0.000 0.785 133 S HN 0.610 nan 8.310 nan 0.000 0.495 134 Y N 1.568 121.936 120.300 0.112 0.000 2.224 134 Y HA -0.013 4.537 4.550 -0.000 0.000 0.289 134 Y C 1.818 177.832 175.900 0.189 0.000 1.146 134 Y CA 1.242 59.422 58.100 0.134 0.000 1.182 134 Y CB -0.180 38.324 38.460 0.074 0.000 0.983 134 Y HN 0.216 nan 8.280 nan 0.000 0.524 135 L N 0.413 121.847 121.223 0.352 0.000 2.375 135 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 135 L C 0.785 177.838 176.870 0.305 0.000 1.108 135 L CA 0.799 55.809 54.840 0.284 0.000 0.830 135 L CB -0.795 41.428 42.059 0.273 0.000 0.959 135 L HN -0.064 nan 8.230 nan 0.000 0.457 136 K N -0.011 120.540 120.400 0.252 0.000 2.524 136 K HA 0.214 4.534 4.320 -0.000 0.000 0.279 136 K C 1.210 177.915 176.600 0.176 0.000 0.993 136 K CA 0.876 57.289 56.287 0.211 0.000 1.030 136 K CB -0.057 32.542 32.500 0.165 0.000 0.891 136 K HN 0.310 nan 8.250 nan 0.000 0.488 137 G N 1.461 110.373 108.800 0.186 0.000 2.199 137 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 137 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 137 G C 0.739 175.746 174.900 0.177 0.000 0.982 137 G CA 0.486 45.682 45.100 0.161 0.000 0.632 137 G HN 0.553 nan 8.290 nan 0.000 0.529 138 S N 0.465 116.321 115.700 0.260 0.000 2.575 138 S HA 0.355 4.825 4.470 -0.000 0.000 0.215 138 S C 1.185 176.091 174.600 0.511 0.000 0.966 138 S CA 0.520 58.916 58.200 0.327 0.000 0.911 138 S CB 0.334 63.694 63.200 0.266 0.000 0.780 138 S HN 0.560 nan 8.310 nan 0.000 0.514 139 S N 1.314 117.229 115.700 0.357 0.000 2.525 139 S HA 0.407 4.877 4.470 -0.000 0.000 0.285 139 S C 1.381 176.118 174.600 0.229 0.000 1.283 139 S CA 0.581 58.869 58.200 0.146 0.000 1.072 139 S CB 0.643 63.844 63.200 0.002 0.000 0.867 139 S HN 0.687 nan 8.310 nan 0.000 0.492 140 G N 2.631 111.552 108.800 0.202 0.000 2.232 140 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.226 140 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.226 140 G C 0.420 175.455 174.900 0.226 0.000 0.996 140 G CA -0.289 44.946 45.100 0.225 0.000 0.626 140 G HN 1.097 nan 8.290 nan 0.000 0.509 141 G N 1.216 110.169 108.800 0.254 0.000 2.594 141 G HA2 0.531 4.490 3.960 -0.000 0.000 0.243 141 G HA3 0.531 4.490 3.960 -0.000 0.000 0.243 141 G C -1.691 173.304 174.900 0.158 0.000 1.229 141 G CA 0.018 45.230 45.100 0.187 0.000 0.843 141 G HN 0.380 nan 8.290 nan 0.000 0.578 142 P HA 0.363 nan 4.420 nan 0.000 0.279 142 P C -0.970 176.335 177.300 0.008 0.000 1.252 142 P CA -0.547 62.583 63.100 0.051 0.000 0.811 142 P CB 1.824 33.547 31.700 0.037 0.000 1.035 143 L N 2.232 123.422 121.223 -0.056 0.000 2.349 143 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 143 L C -0.354 176.454 176.870 -0.102 0.000 0.996 143 L CA -0.665 54.088 54.840 -0.144 0.000 0.825 143 L CB 1.294 43.123 42.059 -0.382 0.000 1.243 143 L HN 0.196 nan 8.230 nan 0.000 0.412 144 L N 2.678 123.889 121.223 -0.019 0.000 2.313 144 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 144 L C 0.047 176.968 176.870 0.085 0.000 1.010 144 L CA -0.756 54.115 54.840 0.053 0.000 0.814 144 L CB 1.596 43.723 42.059 0.114 0.000 1.304 144 L HN 0.691 nan 8.230 nan 0.000 0.441 145 C N -0.763 118.599 119.300 0.102 0.000 2.325 145 C HA 0.563 5.023 4.460 -0.000 0.000 0.370 145 C C -1.245 173.864 174.990 0.199 0.000 1.217 145 C CA -1.573 57.506 59.018 0.101 0.000 2.254 145 C CB 1.067 28.826 27.740 0.033 0.000 2.282 145 C HN 0.745 nan 8.230 nan 0.000 0.564 146 P HA -0.088 nan 4.420 nan 0.000 0.220 146 P C 1.018 178.353 177.300 0.058 0.000 1.142 146 P CA 2.524 65.723 63.100 0.165 0.000 0.801 146 P CB -0.053 31.729 31.700 0.136 0.000 0.764 147 A N -1.660 121.188 122.820 0.046 0.000 2.387 147 A HA 0.525 4.845 4.320 -0.000 0.000 0.234 147 A C 1.395 179.116 177.584 0.229 0.000 1.253 147 A CA 0.425 52.488 52.037 0.043 0.000 0.894 147 A CB -0.786 18.129 19.000 -0.142 0.000 0.963 147 A HN 0.197 nan 8.150 nan 0.000 0.508 148 G N -0.113 108.813 108.800 0.210 0.000 2.182 148 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 148 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 148 G C -0.303 174.745 174.900 0.246 0.000 1.042 148 G CA 0.377 45.593 45.100 0.193 0.000 0.775 148 G HN 0.681 nan 8.290 nan 0.000 0.501 149 H N -0.192 118.890 119.070 0.020 0.000 2.472 149 H HA 0.711 5.267 4.556 -0.000 0.000 0.338 149 H C 0.694 176.023 175.328 0.001 0.000 1.133 149 H CA -0.119 55.937 56.048 0.012 0.000 1.216 149 H CB 1.592 31.361 29.762 0.011 0.000 1.497 149 H HN 0.579 nan 8.280 nan 0.000 0.500 150 A N 2.333 125.196 122.820 0.071 0.000 2.524 150 A HA 0.230 4.550 4.320 -0.000 0.000 0.250 150 A C 0.679 178.268 177.584 0.008 0.000 1.078 150 A CA -0.123 51.927 52.037 0.022 0.000 0.761 150 A CB -0.037 18.963 19.000 0.000 0.000 1.012 150 A HN 0.624 nan 8.150 nan 0.000 0.500 151 V N 2.414 122.302 119.914 -0.044 0.000 3.379 151 V HA 0.449 4.569 4.120 -0.000 0.000 0.249 151 V C 1.192 177.233 176.094 -0.088 0.000 1.184 151 V CA 1.188 63.445 62.300 -0.072 0.000 1.106 151 V CB -0.129 31.608 31.823 -0.144 0.000 0.826 151 V HN 1.337 nan 8.190 nan 0.000 0.465 152 G N -0.331 108.392 108.800 -0.128 0.000 2.356 152 G HA2 0.494 4.454 3.960 -0.000 0.000 0.294 152 G HA3 0.494 4.454 3.960 -0.000 0.000 0.294 152 G C -2.474 172.420 174.900 -0.010 0.000 1.423 152 G CA -0.620 44.464 45.100 -0.027 0.000 0.806 152 G HN -0.100 nan 8.290 nan 0.000 0.527 153 L N 0.813 122.097 121.223 0.101 0.000 2.313 153 L HA 0.578 4.918 4.340 -0.000 0.000 0.283 153 L C 0.037 177.065 176.870 0.264 0.000 1.013 153 L CA -1.011 53.915 54.840 0.143 0.000 0.816 153 L CB 1.187 43.308 42.059 0.104 0.000 1.236 153 L HN 0.546 nan 8.230 nan 0.000 0.419 154 F N 3.666 123.684 119.950 0.113 0.000 2.608 154 F HA 0.084 4.611 4.527 -0.000 0.000 0.380 154 F C 1.237 177.141 175.800 0.173 0.000 1.083 154 F CA 0.696 58.788 58.000 0.152 0.000 1.266 154 F CB 0.375 39.447 39.000 0.119 0.000 1.076 154 F HN 0.639 nan 8.300 nan 0.000 0.574 155 R N 3.292 123.639 120.500 -0.256 0.000 2.197 155 R HA 0.604 4.944 4.340 -0.000 0.000 0.188 155 R C -0.759 175.272 176.300 -0.449 0.000 1.015 155 R CA 0.563 56.523 56.100 -0.233 0.000 1.132 155 R CB 0.451 30.745 30.300 -0.010 0.000 1.134 155 R HN 0.695 nan 8.270 nan 0.000 0.560 156 A N 0.159 122.710 122.820 -0.448 0.000 2.606 156 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 156 A C -1.729 175.852 177.584 -0.004 0.000 1.082 156 A CA -0.485 51.377 52.037 -0.292 0.000 0.685 156 A CB 1.729 20.633 19.000 -0.160 0.000 1.284 156 A HN 0.290 nan 8.150 nan 0.000 0.408 157 A N 0.487 123.393 122.820 0.143 0.000 2.318 157 A HA 0.623 4.943 4.320 -0.000 0.000 0.324 157 A C -0.393 177.277 177.584 0.144 0.000 1.170 157 A CA -0.454 51.761 52.037 0.295 0.000 0.810 157 A CB 0.765 19.999 19.000 0.391 0.000 1.198 157 A HN 1.540 nan 8.150 nan 0.000 0.484 158 V N 2.307 122.295 119.914 0.123 0.000 2.276 158 V HA 0.262 4.382 4.120 -0.000 0.000 0.249 158 V C 0.380 176.512 176.094 0.063 0.000 1.160 158 V CA -0.683 61.658 62.300 0.069 0.000 1.042 158 V CB -1.460 30.395 31.823 0.052 0.000 1.224 158 V HN 0.940 nan 8.190 nan 0.000 0.496 159 C N 2.364 121.700 119.300 0.059 0.000 2.454 159 C HA 1.007 5.467 4.460 -0.000 0.000 0.336 159 C C 0.403 175.413 174.990 0.034 0.000 1.189 159 C CA -0.351 58.697 59.018 0.051 0.000 1.877 159 C CB 1.100 28.879 27.740 0.065 0.000 2.348 159 C HN 0.804 nan 8.230 nan 0.000 0.508 160 T N -0.547 114.023 114.554 0.027 0.000 2.952 160 T HA 0.669 5.019 4.350 -0.000 0.000 0.305 160 T C -0.064 174.647 174.700 0.018 0.000 1.064 160 T CA -0.507 61.605 62.100 0.019 0.000 1.008 160 T CB 1.425 70.301 68.868 0.014 0.000 1.078 160 T HN 1.101 nan 8.240 nan 0.000 0.459 161 R N 0.764 121.274 120.500 0.017 0.000 3.989 161 R HA -0.158 4.182 4.340 -0.000 0.000 0.377 161 R C 1.275 177.587 176.300 0.020 0.000 1.158 161 R CA 2.231 58.340 56.100 0.015 0.000 1.035 161 R CB -1.836 28.471 30.300 0.012 0.000 1.557 161 R HN 2.275 nan 8.270 nan 0.000 0.551 162 G N -2.626 106.190 108.800 0.026 0.000 2.176 162 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 162 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 162 G C -0.146 174.777 174.900 0.037 0.000 0.986 162 G CA -0.085 45.035 45.100 0.034 0.000 0.643 162 G HN 0.498 nan 8.290 nan 0.000 0.522 163 V N 1.066 120.998 119.914 0.030 0.000 2.487 163 V HA 0.791 4.911 4.120 -0.000 0.000 0.298 163 V C 0.644 176.757 176.094 0.031 0.000 1.028 163 V CA -0.423 61.892 62.300 0.025 0.000 0.860 163 V CB 1.643 33.471 31.823 0.009 0.000 0.991 163 V HN 1.145 nan 8.190 nan 0.000 0.427 164 A N 4.337 127.181 122.820 0.039 0.000 2.404 164 A HA 0.443 4.763 4.320 -0.000 0.000 0.273 164 A C 0.819 178.417 177.584 0.024 0.000 1.144 164 A CA -0.073 51.996 52.037 0.052 0.000 0.806 164 A CB 0.130 19.178 19.000 0.081 0.000 1.080 164 A HN 0.954 nan 8.150 nan 0.000 0.509 165 K N 1.411 121.828 120.400 0.030 0.000 2.370 165 K HA 0.421 4.741 4.320 -0.000 0.000 0.194 165 K C 0.462 177.077 176.600 0.025 0.000 1.070 165 K CA 0.952 57.248 56.287 0.015 0.000 0.998 165 K CB 0.701 33.209 32.500 0.013 0.000 0.911 165 K HN 0.769 nan 8.250 nan 0.000 0.533 166 A N 0.856 123.706 122.820 0.050 0.000 2.593 166 A HA 0.672 4.992 4.320 -0.000 0.000 0.290 166 A C -1.374 176.286 177.584 0.127 0.000 1.126 166 A CA -0.724 51.355 52.037 0.070 0.000 0.695 166 A CB 1.574 20.609 19.000 0.058 0.000 1.290 166 A HN -0.042 nan 8.150 nan 0.000 0.414 167 V N -1.607 118.413 119.914 0.177 0.000 2.925 167 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 167 V C -1.479 174.795 176.094 0.301 0.000 1.104 167 V CA -0.820 61.667 62.300 0.312 0.000 0.954 167 V CB 1.834 33.889 31.823 0.388 0.000 1.022 167 V HN 0.764 nan 8.190 nan 0.000 0.427 168 D N 3.206 123.764 120.400 0.264 0.000 2.217 168 D HA 0.744 5.384 4.640 -0.000 0.000 0.243 168 D C -0.602 175.831 176.300 0.222 0.000 1.054 168 D CA 0.011 54.078 54.000 0.111 0.000 0.838 168 D CB 1.699 42.495 40.800 -0.006 0.000 1.162 168 D HN 0.704 nan 8.370 nan 0.000 0.472 169 F N -0.090 119.910 119.950 0.084 0.000 2.654 169 F HA 0.676 5.203 4.527 -0.000 0.000 0.334 169 F C -0.854 174.958 175.800 0.020 0.000 1.078 169 F CA -1.374 56.674 58.000 0.080 0.000 0.986 169 F CB 0.817 39.884 39.000 0.112 0.000 1.362 169 F HN 0.076 nan 8.300 nan 0.000 0.498 170 I N 3.565 124.310 120.570 0.291 0.000 2.337 170 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 170 I C -2.288 173.951 176.117 0.204 0.000 1.041 170 I CA -2.213 59.155 61.300 0.113 0.000 1.199 170 I CB 1.177 39.197 38.000 0.034 0.000 1.370 170 I HN 0.303 nan 8.210 nan 0.000 0.470 171 P HA -0.062 nan 4.420 nan 0.000 0.267 171 P C 1.009 178.320 177.300 0.018 0.000 1.200 171 P CA 0.079 63.304 63.100 0.207 0.000 0.772 171 P CB 1.689 33.462 31.700 0.122 0.000 0.855 172 V N 2.296 122.204 119.914 -0.010 0.000 2.794 172 V HA -0.245 3.874 4.120 -0.000 0.000 0.260 172 V C 2.058 178.072 176.094 -0.133 0.000 1.103 172 V CA 2.044 64.277 62.300 -0.112 0.000 1.125 172 V CB -1.100 30.679 31.823 -0.075 0.000 0.702 172 V HN 0.510 nan 8.190 nan 0.000 0.494 173 E N 0.200 120.353 120.200 -0.078 0.000 2.106 173 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 173 E C 1.953 178.483 176.600 -0.117 0.000 0.984 173 E CA 1.333 57.685 56.400 -0.079 0.000 0.806 173 E CB -0.346 29.327 29.700 -0.045 0.000 0.750 173 E HN 0.601 nan 8.360 nan 0.000 0.458 174 N N 0.049 118.669 118.700 -0.133 0.000 2.289 174 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 174 N C 1.254 176.611 175.510 -0.255 0.000 1.016 174 N CA 0.587 53.544 53.050 -0.155 0.000 0.872 174 N CB -0.122 38.283 38.487 -0.136 0.000 0.973 174 N HN 0.081 nan 8.380 nan 0.000 0.433 175 L N 0.823 121.814 121.223 -0.386 0.000 2.093 175 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 175 L C 1.971 178.611 176.870 -0.384 0.000 1.085 175 L CA 1.467 55.895 54.840 -0.688 0.000 0.755 175 L CB -0.496 41.022 42.059 -0.903 0.000 0.904 175 L HN 0.036 nan 8.230 nan 0.000 0.435 176 E N -1.191 118.877 120.200 -0.220 0.000 2.072 176 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 176 E C 2.159 178.706 176.600 -0.089 0.000 0.982 176 E CA 1.489 57.819 56.400 -0.118 0.000 0.803 176 E CB -0.402 29.254 29.700 -0.074 0.000 0.755 176 E HN 0.341 nan 8.360 nan 0.000 0.453 177 T N -0.159 114.341 114.554 -0.090 0.000 2.881 177 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 177 T C 1.747 176.421 174.700 -0.043 0.000 1.068 177 T CA 1.565 63.632 62.100 -0.056 0.000 1.131 177 T CB -0.348 68.486 68.868 -0.056 0.000 0.871 177 T HN 0.145 nan 8.240 nan 0.000 0.479 178 T N 1.804 116.316 114.554 -0.070 0.000 2.985 178 T HA 0.168 4.518 4.350 -0.000 0.000 0.266 178 T C 1.936 176.639 174.700 0.004 0.000 1.076 178 T CA 0.678 62.772 62.100 -0.010 0.000 1.135 178 T CB -0.190 68.680 68.868 0.004 0.000 0.890 178 T HN 0.356 nan 8.240 nan 0.000 0.480 179 M N 0.961 120.500 119.600 -0.102 0.000 2.248 179 M HA 0.044 4.524 4.480 -0.000 0.000 0.265 179 M C 2.437 178.780 176.300 0.072 0.000 1.079 179 M CA 1.122 56.333 55.300 -0.148 0.000 1.150 179 M CB -0.320 32.156 32.600 -0.207 0.000 1.366 179 M HN 0.184 nan 8.290 nan 0.000 0.433 180 R N 0.825 121.346 120.500 0.034 0.000 2.280 180 R HA 0.025 4.365 4.340 -0.000 0.000 0.207 180 R C 0.175 176.511 176.300 0.059 0.000 1.043 180 R CA 0.991 57.120 56.100 0.049 0.000 1.006 180 R CB -0.096 30.218 30.300 0.022 0.000 0.885 180 R HN 0.331 nan 8.270 nan 0.000 0.467 181 S N 0.000 115.740 115.700 0.067 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.239 58.200 0.066 0.000 1.107 181 S CB 0.000 63.220 63.200 0.033 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517