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 2vnp_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.563 176.600 -0.061 0.000 1.382 4 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 4 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 5 H N -1.077 117.979 119.070 -0.023 0.000 2.906 5 H HA 0.805 5.360 4.556 -0.002 0.000 0.337 5 H C -0.502 174.782 175.328 -0.072 0.000 1.257 5 H CA -0.954 55.063 56.048 -0.052 0.000 1.192 5 H CB 1.318 31.057 29.762 -0.038 0.000 1.912 5 H HN 0.302 nan 8.280 nan 0.000 0.573 6 V N -1.070 118.854 119.914 0.016 0.000 2.864 6 V HA 0.535 4.653 4.120 -0.002 0.000 0.314 6 V C -0.062 176.099 176.094 0.113 0.000 1.073 6 V CA -1.147 61.145 62.300 -0.014 0.000 0.956 6 V CB 1.706 33.331 31.823 -0.330 0.000 1.023 6 V HN 0.658 nan 8.190 nan 0.000 0.435 7 I N 3.986 124.654 120.570 0.164 0.000 2.312 7 I HA 0.331 4.500 4.170 -0.002 0.000 0.291 7 I C 0.067 176.251 176.117 0.113 0.000 1.031 7 I CA -0.264 61.117 61.300 0.135 0.000 1.293 7 I CB 1.057 39.143 38.000 0.143 0.000 1.403 7 I HN 0.481 nan 8.210 nan 0.000 0.484 8 L N 7.144 128.402 121.223 0.059 0.000 2.436 8 L HA 0.452 4.791 4.340 -0.002 0.000 0.265 8 L C -0.249 176.644 176.870 0.037 0.000 1.168 8 L CA -0.309 54.559 54.840 0.048 0.000 0.815 8 L CB 0.744 42.807 42.059 0.006 0.000 1.109 8 L HN 0.470 nan 8.230 nan 0.000 0.462 9 L N 1.781 123.020 121.223 0.026 0.000 2.409 9 L HA 0.403 4.741 4.340 -0.002 0.000 0.262 9 L C -0.288 176.580 176.870 -0.004 0.000 0.992 9 L CA -0.650 54.196 54.840 0.010 0.000 0.817 9 L CB 2.268 44.330 42.059 0.004 0.000 1.350 9 L HN 0.718 nan 8.230 nan 0.000 0.411 10 N N 0.716 119.413 118.700 -0.006 0.000 2.448 10 N HA 0.389 5.127 4.740 -0.002 0.000 0.274 10 N C 0.857 176.356 175.510 -0.017 0.000 1.239 10 N CA -0.222 52.822 53.050 -0.011 0.000 0.982 10 N CB 1.484 39.967 38.487 -0.007 0.000 1.199 10 N HN 0.647 nan 8.380 nan 0.000 0.576 11 A N 0.031 122.841 122.820 -0.017 0.000 1.978 11 A HA -0.211 4.107 4.320 -0.002 0.000 0.220 11 A C 1.849 179.424 177.584 -0.015 0.000 1.170 11 A CA 1.488 53.513 52.037 -0.019 0.000 0.636 11 A CB -0.686 18.305 19.000 -0.015 0.000 0.810 11 A HN 0.729 nan 8.150 nan 0.000 0.448 12 Q N -1.200 118.595 119.800 -0.009 0.000 2.415 12 Q HA 0.321 4.660 4.340 -0.002 0.000 0.206 12 Q C 1.123 177.121 176.000 -0.002 0.000 0.946 12 Q CA 0.719 56.520 55.803 -0.004 0.000 0.951 12 Q CB -0.272 28.466 28.738 0.000 0.000 1.026 12 Q HN 0.923 nan 8.270 nan 0.000 0.510 13 G N -0.578 108.217 108.800 -0.007 0.000 2.160 13 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.251 13 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.251 13 G C -0.191 174.714 174.900 0.007 0.000 1.008 13 G CA 0.184 45.282 45.100 -0.004 0.000 0.724 13 G HN 0.228 nan 8.290 nan 0.000 0.514 14 V N 2.312 122.229 119.914 0.006 0.000 2.383 14 V HA 0.411 4.530 4.120 -0.002 0.000 0.275 14 V C -1.391 174.710 176.094 0.011 0.000 1.036 14 V CA -1.732 60.574 62.300 0.010 0.000 0.889 14 V CB 1.477 33.304 31.823 0.007 0.000 0.985 14 V HN 0.196 nan 8.190 nan 0.000 0.459 15 P HA 0.029 nan 4.420 nan 0.000 0.261 15 P C 0.699 178.005 177.300 0.009 0.000 1.183 15 P CA 0.401 63.513 63.100 0.020 0.000 0.761 15 P CB 0.502 32.217 31.700 0.025 0.000 0.785 16 T N 0.207 114.765 114.554 0.005 0.000 3.010 16 T HA 0.493 4.841 4.350 -0.002 0.000 0.257 16 T C 0.769 175.463 174.700 -0.010 0.000 1.020 16 T CA 0.365 62.463 62.100 -0.003 0.000 0.938 16 T CB 0.141 69.006 68.868 -0.006 0.000 1.049 16 T HN 0.621 nan 8.240 nan 0.000 0.522 17 G N 0.979 109.772 108.800 -0.010 0.000 2.356 17 G HA2 0.413 4.371 3.960 -0.002 0.000 0.266 17 G HA3 0.413 4.371 3.960 -0.002 0.000 0.266 17 G C -1.043 173.841 174.900 -0.027 0.000 1.312 17 G CA -0.183 44.901 45.100 -0.026 0.000 0.922 17 G HN 0.884 nan 8.290 nan 0.000 0.480 18 T N -1.877 112.646 114.554 -0.052 0.000 2.883 18 T HA 0.825 5.173 4.350 -0.002 0.000 0.296 18 T C -0.804 173.866 174.700 -0.051 0.000 1.117 18 T CA -0.762 61.309 62.100 -0.049 0.000 1.006 18 T CB 2.039 70.825 68.868 -0.136 0.000 1.191 18 T HN 0.933 nan 8.240 nan 0.000 0.508 19 L N 0.658 121.857 121.223 -0.040 0.000 2.409 19 L HA 0.539 4.878 4.340 -0.002 0.000 0.262 19 L C 0.016 176.876 176.870 -0.017 0.000 0.992 19 L CA -1.254 53.555 54.840 -0.052 0.000 0.817 19 L CB 2.149 44.148 42.059 -0.099 0.000 1.350 19 L HN 0.743 nan 8.230 nan 0.000 0.411 20 E N 2.423 122.623 120.200 0.001 0.000 2.652 20 E HA -0.115 4.234 4.350 -0.002 0.000 0.255 20 E C 0.573 177.168 176.600 -0.007 0.000 0.952 20 E CA 0.454 56.871 56.400 0.030 0.000 0.947 20 E CB 0.903 30.625 29.700 0.036 0.000 0.912 20 E HN 0.551 nan 8.360 nan 0.000 0.489 21 K N 4.371 124.765 120.400 -0.009 0.000 2.015 21 K HA -0.275 4.044 4.320 -0.002 0.000 0.216 21 K C 1.905 178.539 176.600 0.058 0.000 1.052 21 K CA 1.815 58.065 56.287 -0.062 0.000 0.937 21 K CB -0.353 32.099 32.500 -0.079 0.000 0.719 21 K HN 0.613 nan 8.250 nan 0.000 0.446 22 Y N 0.443 120.745 120.300 0.003 0.000 2.128 22 Y HA -0.262 4.281 4.550 -0.011 0.000 0.284 22 Y C 2.054 177.977 175.900 0.039 0.000 1.154 22 Y CA 1.979 60.100 58.100 0.035 0.000 1.149 22 Y CB -0.318 38.147 38.460 0.007 0.000 0.976 22 Y HN 0.240 nan 8.280 nan 0.000 0.505 23 A N -0.042 122.885 122.820 0.180 0.000 2.015 23 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 23 A C 2.298 179.849 177.584 -0.055 0.000 1.163 23 A CA 1.378 53.462 52.037 0.078 0.000 0.646 23 A CB -1.286 17.753 19.000 0.066 0.000 0.806 23 A HN 0.564 nan 8.150 nan 0.000 0.448 24 A N -0.754 121.979 122.820 -0.145 0.000 2.070 24 A HA -0.038 4.280 4.320 -0.002 0.000 0.220 24 A C 0.695 178.014 177.584 -0.442 0.000 1.159 24 A CA 0.880 52.714 52.037 -0.338 0.000 0.656 24 A CB -0.553 18.120 19.000 -0.545 0.000 0.800 24 A HN 0.630 nan 8.150 nan 0.000 0.453 25 H N 0.005 118.954 119.070 -0.201 0.000 2.640 25 H HA 0.491 5.046 4.556 -0.001 0.000 0.297 25 H C 0.568 175.819 175.328 -0.127 0.000 1.073 25 H CA 0.529 56.492 56.048 -0.141 0.000 1.305 25 H CB 0.909 30.589 29.762 -0.136 0.000 1.404 25 H HN 0.409 nan 8.280 nan 0.000 0.459 26 T N -1.264 113.292 114.554 0.003 0.000 2.590 26 T HA 0.546 4.895 4.350 -0.002 0.000 0.282 26 T C 1.245 175.945 174.700 -0.001 0.000 0.989 26 T CA -0.396 61.694 62.100 -0.017 0.000 1.091 26 T CB 0.600 69.449 68.868 -0.030 0.000 1.460 26 T HN 0.333 nan 8.240 nan 0.000 0.499 27 A N -0.463 122.352 122.820 -0.009 0.000 2.209 27 A HA 0.287 4.606 4.320 -0.002 0.000 0.212 27 A C 0.994 178.581 177.584 0.006 0.000 1.158 27 A CA 1.367 53.403 52.037 -0.003 0.000 0.742 27 A CB -0.858 18.137 19.000 -0.008 0.000 0.790 27 A HN 0.775 nan 8.150 nan 0.000 0.472 28 D N -1.354 119.046 120.400 0.000 0.000 2.996 28 D HA 0.117 4.756 4.640 -0.002 0.000 0.343 28 D C -0.562 175.730 176.300 -0.013 0.000 1.574 28 D CA -0.103 53.896 54.000 -0.002 0.000 0.773 28 D CB -0.244 40.552 40.800 -0.007 0.000 1.241 28 D HN 0.024 nan 8.370 nan 0.000 0.469 29 T N 1.399 115.948 114.554 -0.009 0.000 2.658 29 T HA -0.125 4.224 4.350 -0.002 0.000 0.252 29 T C 0.744 175.435 174.700 -0.016 0.000 1.021 29 T CA 0.493 62.574 62.100 -0.032 0.000 1.169 29 T CB 0.258 69.135 68.868 0.015 0.000 1.015 29 T HN 0.097 nan 8.240 nan 0.000 0.489 30 R N 1.643 122.122 120.500 -0.034 0.000 2.490 30 R HA 0.234 4.573 4.340 -0.002 0.000 0.280 30 R C 0.397 176.730 176.300 0.055 0.000 1.077 30 R CA -1.001 55.092 56.100 -0.012 0.000 1.065 30 R CB 0.350 30.629 30.300 -0.034 0.000 1.003 30 R HN 0.436 nan 8.270 nan 0.000 0.470 31 L N 5.061 126.285 121.223 0.002 0.000 2.593 31 L HA -0.107 4.231 4.340 -0.002 0.000 0.287 31 L C 0.091 176.984 176.870 0.038 0.000 1.243 31 L CA 1.311 56.125 54.840 -0.042 0.000 0.890 31 L CB -0.124 41.895 42.059 -0.068 0.000 1.134 31 L HN 0.692 nan 8.230 nan 0.000 0.502 32 H N 2.937 121.954 119.070 -0.089 0.000 2.948 32 H HA 0.337 4.891 4.556 -0.003 0.000 0.315 32 H C -1.586 173.742 175.328 0.001 0.000 1.360 32 H CA -1.297 54.726 56.048 -0.042 0.000 1.125 32 H CB 0.752 30.477 29.762 -0.061 0.000 1.844 32 H HN 0.521 nan 8.280 nan 0.000 0.529 33 L N 1.433 122.753 121.223 0.162 0.000 2.290 33 L HA 0.654 4.992 4.340 -0.002 0.000 0.284 33 L C -0.183 176.809 176.870 0.204 0.000 1.078 33 L CA 0.337 55.253 54.840 0.126 0.000 0.815 33 L CB 0.262 42.413 42.059 0.153 0.000 1.162 33 L HN 0.894 nan 8.230 nan 0.000 0.435 34 A N 4.131 126.989 122.820 0.064 0.000 2.524 34 A HA 0.898 5.217 4.320 -0.002 0.000 0.286 34 A C -1.377 176.236 177.584 0.049 0.000 1.203 34 A CA -0.451 51.542 52.037 -0.074 0.000 0.736 34 A CB 1.252 20.078 19.000 -0.290 0.000 1.322 34 A HN 0.703 nan 8.150 nan 0.000 0.424 35 F N -1.759 118.178 119.950 -0.021 0.000 2.626 35 F HA 0.872 5.398 4.527 -0.001 0.000 0.311 35 F C -0.491 175.342 175.800 0.056 0.000 1.088 35 F CA -0.843 57.231 58.000 0.125 0.000 0.949 35 F CB 1.398 40.547 39.000 0.249 0.000 1.322 35 F HN 0.380 nan 8.300 nan 0.000 0.461 36 S N 0.663 116.563 115.700 0.333 0.000 2.542 36 S HA 0.804 5.273 4.470 -0.002 0.000 0.293 36 S C -1.115 173.812 174.600 0.545 0.000 1.089 36 S CA -0.684 57.685 58.200 0.280 0.000 0.961 36 S CB 1.763 65.085 63.200 0.204 0.000 1.062 36 S HN 0.996 nan 8.310 nan 0.000 0.483 37 S N 0.844 116.800 115.700 0.428 0.000 2.541 37 S HA 0.729 5.197 4.470 -0.002 0.000 0.280 37 S C -2.037 172.692 174.600 0.215 0.000 1.112 37 S CA -0.836 57.613 58.200 0.415 0.000 0.925 37 S CB 0.649 64.054 63.200 0.342 0.000 1.067 37 S HN 0.638 nan 8.310 nan 0.000 0.479 38 W N 2.680 123.993 121.300 0.021 0.000 2.361 38 W HA 0.592 5.253 4.660 0.002 0.000 0.314 38 W C -0.641 175.772 176.519 -0.178 0.000 1.041 38 W CA -0.862 56.414 57.345 -0.116 0.000 1.241 38 W CB 1.148 30.596 29.460 -0.020 0.000 1.279 38 W HN 0.523 nan 8.180 nan 0.000 0.436 39 L N 4.116 125.237 121.223 -0.170 0.000 2.309 39 L HA 0.591 4.929 4.340 -0.002 0.000 0.282 39 L C -0.724 176.050 176.870 -0.160 0.000 1.036 39 L CA -0.801 54.023 54.840 -0.027 0.000 0.806 39 L CB 0.720 42.784 42.059 0.008 0.000 1.220 39 L HN 0.179 nan 8.230 nan 0.000 0.429 40 F N 1.278 121.454 119.950 0.376 0.000 2.551 40 F HA 0.349 4.876 4.527 -0.000 0.000 0.316 40 F C 0.415 176.404 175.800 0.317 0.000 1.089 40 F CA -0.998 57.247 58.000 0.409 0.000 0.915 40 F CB 1.559 40.801 39.000 0.403 0.000 1.186 40 F HN 0.513 nan 8.300 nan 0.000 0.456 41 N N 1.294 120.180 118.700 0.310 0.000 2.418 41 N HA 0.365 5.104 4.740 -0.002 0.000 0.283 41 N C 0.861 176.368 175.510 -0.004 0.000 1.267 41 N CA -0.105 52.894 53.050 -0.084 0.000 0.975 41 N CB 0.050 38.054 38.487 -0.804 0.000 1.167 41 N HN 0.616 nan 8.380 nan 0.000 0.581 42 A N -0.812 121.959 122.820 -0.083 0.000 2.076 42 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 42 A C 1.514 179.069 177.584 -0.049 0.000 1.160 42 A CA 1.287 53.292 52.037 -0.052 0.000 0.653 42 A CB -0.517 18.442 19.000 -0.069 0.000 0.801 42 A HN 0.524 nan 8.150 nan 0.000 0.455 43 K N -1.509 118.848 120.400 -0.072 0.000 2.426 43 K HA 0.183 4.502 4.320 -0.002 0.000 0.193 43 K C 1.254 177.865 176.600 0.018 0.000 1.028 43 K CA 0.608 56.869 56.287 -0.043 0.000 1.047 43 K CB -0.437 32.020 32.500 -0.071 0.000 0.821 43 K HN 0.800 nan 8.250 nan 0.000 0.513 44 G N 1.232 110.078 108.800 0.078 0.000 2.157 44 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.248 44 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.248 44 G C -0.153 174.963 174.900 0.359 0.000 0.979 44 G CA 0.001 45.204 45.100 0.173 0.000 0.650 44 G HN 0.396 nan 8.290 nan 0.000 0.529 45 Q N -0.346 119.638 119.800 0.307 0.000 2.314 45 Q HA 0.548 4.886 4.340 -0.002 0.000 0.258 45 Q C 0.314 176.643 176.000 0.547 0.000 0.954 45 Q CA -0.617 55.416 55.803 0.384 0.000 0.890 45 Q CB 1.610 30.527 28.738 0.297 0.000 1.210 45 Q HN 0.391 nan 8.270 nan 0.000 0.410 46 L N 3.305 124.756 121.223 0.380 0.000 2.380 46 L HA 0.192 4.530 4.340 -0.002 0.000 0.273 46 L C -1.027 175.866 176.870 0.037 0.000 1.138 46 L CA -0.210 54.609 54.840 -0.035 0.000 0.832 46 L CB 0.564 42.598 42.059 -0.042 0.000 1.124 46 L HN 0.510 nan 8.230 nan 0.000 0.454 47 L N 6.986 128.068 121.223 -0.236 0.000 2.283 47 L HA 0.380 4.719 4.340 -0.002 0.000 0.287 47 L C -0.382 176.269 176.870 -0.364 0.000 1.073 47 L CA -0.023 54.477 54.840 -0.566 0.000 0.822 47 L CB 0.668 42.221 42.059 -0.844 0.000 1.186 47 L HN 0.524 nan 8.230 nan 0.000 0.436 48 V N 2.413 122.198 119.914 -0.215 0.000 2.472 48 V HA 0.901 5.019 4.120 -0.002 0.000 0.290 48 V C 0.096 176.272 176.094 0.136 0.000 1.037 48 V CA 0.028 62.287 62.300 -0.068 0.000 0.908 48 V CB 1.230 33.031 31.823 -0.037 0.000 0.985 48 V HN 0.865 nan 8.190 nan 0.000 0.454 49 T N 2.057 116.674 114.554 0.106 0.000 2.908 49 T HA 0.632 4.980 4.350 -0.002 0.000 0.290 49 T C -0.495 174.131 174.700 -0.122 0.000 1.034 49 T CA -0.832 61.284 62.100 0.026 0.000 1.010 49 T CB 1.971 70.787 68.868 -0.086 0.000 1.068 49 T HN 0.944 nan 8.240 nan 0.000 0.481 50 R N 1.361 121.534 120.500 -0.545 0.000 2.265 50 R HA 0.397 4.736 4.340 -0.002 0.000 0.328 50 R C 0.000 176.069 176.300 -0.386 0.000 0.969 50 R CA -0.740 54.869 56.100 -0.819 0.000 0.832 50 R CB 0.678 30.069 30.300 -1.515 0.000 1.139 50 R HN 0.647 nan 8.270 nan 0.000 0.457 51 R N 2.203 122.566 120.500 -0.228 0.000 2.623 51 R HA 0.094 4.433 4.340 -0.002 0.000 0.271 51 R C 0.332 176.573 176.300 -0.098 0.000 1.043 51 R CA 0.110 56.155 56.100 -0.092 0.000 1.083 51 R CB 0.509 30.819 30.300 0.016 0.000 0.974 51 R HN 0.618 nan 8.270 nan 0.000 0.436 52 A N 2.795 125.581 122.820 -0.057 0.000 2.521 52 A HA -0.025 4.293 4.320 -0.002 0.000 0.237 52 A C 1.269 178.837 177.584 -0.027 0.000 1.087 52 A CA -0.060 51.949 52.037 -0.047 0.000 0.777 52 A CB 0.124 19.112 19.000 -0.020 0.000 1.035 52 A HN 0.837 nan 8.150 nan 0.000 0.510 53 L N 0.981 122.188 121.223 -0.026 0.000 2.395 53 L HA -0.096 4.242 4.340 -0.002 0.000 0.218 53 L C 2.528 179.403 176.870 0.009 0.000 1.130 53 L CA 1.340 56.172 54.840 -0.013 0.000 0.826 53 L CB -0.312 41.735 42.059 -0.019 0.000 0.941 53 L HN 0.912 nan 8.230 nan 0.000 0.451 54 S N -1.658 114.052 115.700 0.018 0.000 2.522 54 S HA 0.010 4.479 4.470 -0.002 0.000 0.227 54 S C 0.914 175.555 174.600 0.068 0.000 0.986 54 S CA -0.007 58.217 58.200 0.041 0.000 0.929 54 S CB -0.218 63.005 63.200 0.039 0.000 0.769 54 S HN 0.124 nan 8.310 nan 0.000 0.529 55 K N 2.128 122.565 120.400 0.061 0.000 2.382 55 K HA 0.162 4.480 4.320 -0.002 0.000 0.275 55 K C 0.990 177.633 176.600 0.071 0.000 1.009 55 K CA -0.106 56.228 56.287 0.080 0.000 0.970 55 K CB 0.674 33.229 32.500 0.092 0.000 0.934 55 K HN 0.195 nan 8.250 nan 0.000 0.479 56 K N 1.022 121.454 120.400 0.052 0.000 2.031 56 K HA -0.027 4.292 4.320 -0.002 0.000 0.205 56 K C 0.248 176.826 176.600 -0.037 0.000 1.049 56 K CA 0.831 57.104 56.287 -0.022 0.000 0.939 56 K CB 0.254 32.616 32.500 -0.230 0.000 0.717 56 K HN 0.636 nan 8.250 nan 0.000 0.438 57 A N 0.406 123.245 122.820 0.033 0.000 2.317 57 A HA 0.313 4.631 4.320 -0.002 0.000 0.327 57 A C -0.722 177.107 177.584 0.408 0.000 1.178 57 A CA -0.541 51.588 52.037 0.154 0.000 0.817 57 A CB 0.062 19.261 19.000 0.331 0.000 1.189 57 A HN 0.492 nan 8.150 nan 0.000 0.489 58 W N 0.685 122.057 121.300 0.121 0.000 6.351 58 W HA -0.129 4.532 4.660 0.002 0.000 0.403 58 W C -2.148 174.400 176.519 0.049 0.000 1.540 58 W CA 0.299 57.706 57.345 0.102 0.000 1.055 58 W CB -2.081 27.473 29.460 0.156 0.000 2.721 58 W HN 0.544 nan 8.180 nan 0.000 1.542 59 P HA 0.198 nan 4.420 nan 0.000 0.269 59 P C 1.026 178.344 177.300 0.029 0.000 1.209 59 P CA 1.658 64.799 63.100 0.068 0.000 0.776 59 P CB 0.761 32.477 31.700 0.025 0.000 0.876 60 G N 0.604 109.389 108.800 -0.026 0.000 2.155 60 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.257 60 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.257 60 G C -0.069 174.756 174.900 -0.124 0.000 0.983 60 G CA 0.031 45.077 45.100 -0.090 0.000 0.676 60 G HN 0.532 nan 8.290 nan 0.000 0.528 61 V N 0.005 119.876 119.914 -0.072 0.000 2.472 61 V HA 0.600 4.719 4.120 -0.002 0.000 0.290 61 V C 0.537 176.553 176.094 -0.130 0.000 1.037 61 V CA -0.988 61.292 62.300 -0.033 0.000 0.908 61 V CB 1.112 33.017 31.823 0.138 0.000 0.985 61 V HN 0.302 nan 8.190 nan 0.000 0.454 62 W N 2.892 124.160 121.300 -0.053 0.000 2.190 62 W HA 0.522 5.186 4.660 0.007 0.000 0.330 62 W C 0.746 177.227 176.519 -0.063 0.000 1.299 62 W CA 0.660 57.984 57.345 -0.036 0.000 1.215 62 W CB 0.922 30.385 29.460 0.005 0.000 1.147 62 W HN 0.621 nan 8.180 nan 0.000 0.563 63 T N 1.676 116.325 114.554 0.158 0.000 2.718 63 T HA 0.224 4.573 4.350 -0.002 0.000 0.306 63 T C -0.448 174.116 174.700 -0.227 0.000 1.485 63 T CA -0.959 61.074 62.100 -0.111 0.000 0.997 63 T CB 0.424 69.214 68.868 -0.130 0.000 1.504 63 T HN 0.461 nan 8.240 nan 0.000 0.497 64 N N 0.582 119.003 118.700 -0.465 0.000 2.294 64 N HA 0.271 5.009 4.740 -0.002 0.000 0.248 64 N C 1.241 176.478 175.510 -0.454 0.000 1.300 64 N CA 0.237 52.807 53.050 -0.801 0.000 0.925 64 N CB 0.185 37.689 38.487 -1.638 0.000 1.188 64 N HN 0.348 nan 8.380 nan 0.000 0.512 65 S N -1.273 114.149 115.700 -0.464 0.000 2.343 65 S HA -0.063 4.406 4.470 -0.002 0.000 0.219 65 S C 0.701 175.213 174.600 -0.147 0.000 1.033 65 S CA 1.027 59.062 58.200 -0.274 0.000 1.014 65 S CB -0.362 62.690 63.200 -0.247 0.000 0.915 65 S HN 0.638 nan 8.310 nan 0.000 0.435 66 V N 0.452 120.322 119.914 -0.073 0.000 2.711 66 V HA 0.653 4.772 4.120 -0.002 0.000 0.304 66 V C -1.454 174.698 176.094 0.095 0.000 1.097 66 V CA -0.976 61.346 62.300 0.036 0.000 0.906 66 V CB 1.083 32.965 31.823 0.098 0.000 1.015 66 V HN 0.412 nan 8.190 nan 0.000 0.427 67 C N 4.399 123.645 119.300 -0.090 0.000 2.889 67 C HA 1.106 5.564 4.460 -0.002 0.000 0.307 67 C C 0.765 175.298 174.990 -0.762 0.000 1.251 67 C CA 0.214 58.925 59.018 -0.513 0.000 1.593 67 C CB 1.127 28.588 27.740 -0.466 0.000 2.104 67 C HN 1.642 nan 8.230 nan 0.000 0.476 68 G N -0.125 107.778 108.800 -1.495 0.000 2.348 68 G HA2 0.544 4.502 3.960 -0.002 0.000 0.296 68 G HA3 0.544 4.502 3.960 -0.002 0.000 0.296 68 G C -2.264 172.046 174.900 -0.983 0.000 1.258 68 G CA -0.516 43.983 45.100 -1.002 0.000 0.868 68 G HN 0.760 nan 8.290 nan 0.000 0.488 69 H N 0.631 119.641 119.070 -0.101 0.000 3.013 69 H HA 0.496 5.049 4.556 -0.004 0.000 0.326 69 H C -2.550 172.870 175.328 0.154 0.000 0.973 69 H CA -1.159 54.918 56.048 0.048 0.000 1.369 69 H CB 2.349 32.137 29.762 0.043 0.000 1.598 69 H HN 0.292 nan 8.280 nan 0.000 0.518 70 P HA 0.031 nan 4.420 nan 0.000 0.271 70 P C -0.347 177.024 177.300 0.119 0.000 1.218 70 P CA -0.449 62.775 63.100 0.206 0.000 0.780 70 P CB 0.926 32.742 31.700 0.193 0.000 0.901 71 Q N 1.113 120.941 119.800 0.048 0.000 2.180 71 Q HA 0.344 4.683 4.340 -0.002 0.000 0.241 71 Q C -0.092 176.025 176.000 0.196 0.000 0.970 71 Q CA -1.022 54.783 55.803 0.004 0.000 0.919 71 Q CB 0.318 28.988 28.738 -0.112 0.000 1.222 71 Q HN 0.306 nan 8.270 nan 0.000 0.482 72 L N 1.005 122.485 121.223 0.429 0.000 2.578 72 L HA 0.013 4.351 4.340 -0.002 0.000 0.279 72 L C 1.513 178.452 176.870 0.115 0.000 1.227 72 L CA 2.050 57.011 54.840 0.202 0.000 0.900 72 L CB -1.102 41.027 42.059 0.117 0.000 1.144 72 L HN 1.026 nan 8.230 nan 0.000 0.496 73 G N 2.671 111.515 108.800 0.074 0.000 2.179 73 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.260 73 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.260 73 G C 0.397 175.319 174.900 0.036 0.000 0.977 73 G CA 0.354 45.482 45.100 0.047 0.000 0.641 73 G HN 0.609 nan 8.290 nan 0.000 0.533 74 E N 1.303 121.528 120.200 0.041 0.000 2.197 74 E HA 0.563 4.912 4.350 -0.002 0.000 0.281 74 E C 1.001 177.606 176.600 0.008 0.000 0.995 74 E CA 0.046 56.455 56.400 0.015 0.000 0.808 74 E CB 0.759 30.467 29.700 0.013 0.000 1.093 74 E HN 0.459 nan 8.360 nan 0.000 0.394 75 S N 2.869 118.557 115.700 -0.021 0.000 2.589 75 S HA 0.048 4.516 4.470 -0.002 0.000 0.265 75 S C 0.805 175.355 174.600 -0.084 0.000 1.342 75 S CA -0.082 58.099 58.200 -0.033 0.000 1.005 75 S CB 0.867 64.036 63.200 -0.051 0.000 0.909 75 S HN 0.705 nan 8.310 nan 0.000 0.555 76 N N 1.019 119.672 118.700 -0.078 0.000 2.104 76 N HA -0.147 4.591 4.740 -0.002 0.000 0.190 76 N C 1.500 176.683 175.510 -0.545 0.000 1.024 76 N CA 1.660 54.608 53.050 -0.170 0.000 0.853 76 N CB -0.212 38.305 38.487 0.051 0.000 1.008 76 N HN 0.708 nan 8.380 nan 0.000 0.424 77 E N 0.429 120.311 120.200 -0.531 0.000 2.152 77 E HA -0.095 4.254 4.350 -0.002 0.000 0.192 77 E C 1.044 177.394 176.600 -0.417 0.000 0.983 77 E CA 0.781 56.812 56.400 -0.614 0.000 0.818 77 E CB 0.086 29.550 29.700 -0.394 0.000 0.758 77 E HN 0.293 nan 8.360 nan 0.000 0.467 78 D N -0.086 120.144 120.400 -0.282 0.000 2.194 78 D HA -0.007 4.631 4.640 -0.002 0.000 0.204 78 D C 1.771 177.931 176.300 -0.234 0.000 0.964 78 D CA 1.058 54.938 54.000 -0.201 0.000 0.846 78 D CB -0.154 40.576 40.800 -0.116 0.000 0.962 78 D HN 0.177 nan 8.370 nan 0.000 0.490 79 A N 0.632 123.269 122.820 -0.305 0.000 1.877 79 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 79 A C 2.489 179.680 177.584 -0.654 0.000 1.186 79 A CA 1.298 53.138 52.037 -0.329 0.000 0.620 79 A CB -0.839 18.041 19.000 -0.200 0.000 0.822 79 A HN 0.120 nan 8.150 nan 0.000 0.443 80 V N 0.386 119.655 119.914 -1.076 0.000 2.231 80 V HA -0.356 3.763 4.120 -0.002 0.000 0.248 80 V C 2.443 178.335 176.094 -0.338 0.000 1.054 80 V CA 2.390 64.154 62.300 -0.892 0.000 1.015 80 V CB -0.876 30.520 31.823 -0.713 0.000 0.638 80 V HN 0.596 nan 8.190 nan 0.000 0.444 81 I N -0.267 120.150 120.570 -0.256 0.000 2.113 81 I HA -0.346 3.823 4.170 -0.002 0.000 0.242 81 I C 2.765 178.846 176.117 -0.059 0.000 1.064 81 I CA 2.426 63.654 61.300 -0.120 0.000 1.320 81 I CB -0.501 37.435 38.000 -0.107 0.000 1.028 81 I HN 0.278 nan 8.210 nan 0.000 0.406 82 R N 0.708 121.170 120.500 -0.064 0.000 2.081 82 R HA -0.156 4.182 4.340 -0.002 0.000 0.235 82 R C 2.462 178.812 176.300 0.083 0.000 1.131 82 R CA 1.268 57.372 56.100 0.006 0.000 0.960 82 R CB -0.066 30.226 30.300 -0.013 0.000 0.856 82 R HN 0.161 nan 8.270 nan 0.000 0.436 83 R N 0.383 120.944 120.500 0.101 0.000 2.092 83 R HA -0.053 4.286 4.340 -0.002 0.000 0.231 83 R C 2.340 178.738 176.300 0.163 0.000 1.119 83 R CA 1.165 57.394 56.100 0.215 0.000 0.970 83 R CB -1.262 29.255 30.300 0.362 0.000 0.864 83 R HN 0.356 nan 8.270 nan 0.000 0.440 84 C N 0.304 119.658 119.300 0.090 0.000 2.413 84 C HA -0.085 4.374 4.460 -0.002 0.000 0.276 84 C C 2.745 177.758 174.990 0.038 0.000 1.248 84 C CA 0.748 59.796 59.018 0.049 0.000 1.742 84 C CB -0.741 27.015 27.740 0.026 0.000 2.017 84 C HN 0.466 nan 8.230 nan 0.000 0.481 85 R N -1.265 119.269 120.500 0.057 0.000 2.073 85 R HA -0.081 4.258 4.340 -0.002 0.000 0.229 85 R C 2.238 178.573 176.300 0.058 0.000 1.120 85 R CA 1.426 57.556 56.100 0.050 0.000 0.967 85 R CB -0.517 29.817 30.300 0.058 0.000 0.862 85 R HN 0.627 nan 8.270 nan 0.000 0.436 86 Y N 1.957 122.262 120.300 0.008 0.000 2.145 86 Y HA -0.181 4.366 4.550 -0.005 0.000 0.286 86 Y C 1.726 177.631 175.900 0.007 0.000 1.145 86 Y CA 1.700 59.807 58.100 0.012 0.000 1.148 86 Y CB 0.106 38.579 38.460 0.022 0.000 0.981 86 Y HN 0.041 nan 8.280 nan 0.000 0.507 87 E N -0.768 119.400 120.200 -0.053 0.000 2.170 87 E HA 0.009 4.357 4.350 -0.002 0.000 0.191 87 E C 1.566 178.083 176.600 -0.139 0.000 0.981 87 E CA 1.081 57.404 56.400 -0.128 0.000 0.830 87 E CB 0.160 29.862 29.700 0.004 0.000 0.775 87 E HN 0.441 nan 8.360 nan 0.000 0.470 88 L N -1.271 119.892 121.223 -0.100 0.000 3.039 88 L HA 0.310 4.649 4.340 -0.002 0.000 0.269 88 L C 1.063 177.883 176.870 -0.083 0.000 1.169 88 L CA 0.194 54.967 54.840 -0.112 0.000 0.986 88 L CB 1.010 43.000 42.059 -0.116 0.000 1.377 88 L HN 0.258 nan 8.230 nan 0.000 0.575 89 G N 1.261 110.025 108.800 -0.061 0.000 2.143 89 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.248 89 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.248 89 G C -0.150 174.746 174.900 -0.008 0.000 0.991 89 G CA 0.417 45.496 45.100 -0.036 0.000 0.689 89 G HN 0.161 nan 8.290 nan 0.000 0.522 90 V N 0.190 120.104 119.914 0.000 0.000 2.680 90 V HA 0.700 4.818 4.120 -0.002 0.000 0.309 90 V C -0.415 175.697 176.094 0.031 0.000 1.052 90 V CA -1.054 61.258 62.300 0.021 0.000 0.908 90 V CB 1.885 33.726 31.823 0.029 0.000 1.001 90 V HN 0.251 nan 8.190 nan 0.000 0.431 91 E N 5.148 125.371 120.200 0.038 0.000 2.319 91 E HA 0.561 4.909 4.350 -0.002 0.000 0.268 91 E C -0.515 176.118 176.600 0.055 0.000 1.050 91 E CA -0.131 56.292 56.400 0.038 0.000 0.878 91 E CB 1.995 31.714 29.700 0.033 0.000 1.066 91 E HN 0.723 nan 8.360 nan 0.000 0.406 92 I N -2.834 117.767 120.570 0.052 0.000 3.095 92 I HA 0.477 4.645 4.170 -0.002 0.000 0.310 92 I C 0.245 176.406 176.117 0.074 0.000 1.196 92 I CA -1.140 60.207 61.300 0.078 0.000 0.985 92 I CB 2.011 40.059 38.000 0.080 0.000 1.250 92 I HN 0.341 nan 8.210 nan 0.000 0.446 93 T N -0.084 114.536 114.554 0.110 0.000 2.813 93 T HA 0.410 4.759 4.350 -0.002 0.000 0.297 93 T C -2.505 172.252 174.700 0.095 0.000 1.036 93 T CA -1.333 60.830 62.100 0.104 0.000 1.044 93 T CB 0.078 69.028 68.868 0.137 0.000 0.993 93 T HN 0.509 nan 8.240 nan 0.000 0.535 94 P HA 0.178 nan 4.420 nan 0.000 0.260 94 P C -2.317 175.032 177.300 0.081 0.000 1.185 94 P CA -0.685 62.445 63.100 0.049 0.000 0.763 94 P CB -0.702 31.028 31.700 0.049 0.000 0.776 95 P HA 0.015 nan 4.420 nan 0.000 0.265 95 P C -0.063 177.349 177.300 0.187 0.000 1.193 95 P CA 0.583 63.718 63.100 0.059 0.000 0.765 95 P CB 0.483 32.076 31.700 -0.179 0.000 0.823 96 E N 1.361 121.717 120.200 0.259 0.000 2.175 96 E HA 0.145 4.494 4.350 -0.002 0.000 0.278 96 E C -0.169 176.605 176.600 0.291 0.000 0.969 96 E CA -0.458 56.105 56.400 0.271 0.000 0.796 96 E CB 1.233 31.095 29.700 0.269 0.000 1.104 96 E HN 0.236 nan 8.360 nan 0.000 0.395 97 S N 3.064 118.921 115.700 0.260 0.000 2.673 97 S HA -0.081 4.388 4.470 -0.002 0.000 0.308 97 S C 1.125 175.674 174.600 -0.085 0.000 1.246 97 S CA 0.224 58.406 58.200 -0.030 0.000 1.077 97 S CB -0.164 63.036 63.200 0.001 0.000 0.814 97 S HN 0.551 nan 8.310 nan 0.000 0.503 98 I N 4.297 124.754 120.570 -0.188 0.000 4.124 98 I HA 0.505 4.674 4.170 -0.002 0.000 0.311 98 I C -0.533 175.540 176.117 -0.073 0.000 1.259 98 I CA 0.077 61.291 61.300 -0.143 0.000 1.315 98 I CB 0.650 38.526 38.000 -0.207 0.000 1.223 98 I HN 0.623 nan 8.210 nan 0.000 0.441 99 Y N 3.215 123.371 120.300 -0.240 0.000 2.477 99 Y HA 0.472 5.021 4.550 -0.002 0.000 0.332 99 Y C -2.669 173.157 175.900 -0.123 0.000 1.151 99 Y CA -2.982 55.027 58.100 -0.152 0.000 1.349 99 Y CB 0.610 38.971 38.460 -0.165 0.000 1.108 99 Y HN 0.007 nan 8.280 nan 0.000 0.567 100 P HA -0.027 nan 4.420 nan 0.000 0.224 100 P C 0.444 177.779 177.300 0.058 0.000 1.157 100 P CA 1.252 64.356 63.100 0.007 0.000 0.799 100 P CB 0.514 32.227 31.700 0.021 0.000 0.809 101 D N -1.437 119.059 120.400 0.159 0.000 2.368 101 D HA -0.004 4.635 4.640 -0.002 0.000 0.218 101 D C 0.166 176.493 176.300 0.044 0.000 1.112 101 D CA -0.929 53.143 54.000 0.121 0.000 0.834 101 D CB -1.076 39.818 40.800 0.156 0.000 0.953 101 D HN 0.024 nan 8.370 nan 0.000 0.505 102 F N 2.548 122.247 119.950 -0.417 0.000 2.538 102 F HA 0.301 4.826 4.527 -0.004 0.000 0.371 102 F C 0.413 176.077 175.800 -0.226 0.000 1.087 102 F CA -0.280 57.315 58.000 -0.676 0.000 1.250 102 F CB 0.500 38.814 39.000 -1.143 0.000 1.110 102 F HN -0.150 nan 8.300 nan 0.000 0.570 103 R N 6.734 126.753 120.500 -0.802 0.000 2.584 103 R HA 0.363 4.701 4.340 -0.002 0.000 0.276 103 R C -2.095 173.784 176.300 -0.702 0.000 1.046 103 R CA -0.557 55.166 56.100 -0.628 0.000 0.906 103 R CB 1.818 31.940 30.300 -0.297 0.000 1.215 103 R HN 0.839 nan 8.270 nan 0.000 0.449 104 Y N 0.155 120.019 120.300 -0.726 0.000 2.638 104 Y HA 0.651 5.199 4.550 -0.004 0.000 0.335 104 Y C -1.732 174.050 175.900 -0.197 0.000 1.155 104 Y CA -1.152 56.691 58.100 -0.428 0.000 1.046 104 Y CB 1.635 39.842 38.460 -0.422 0.000 1.303 104 Y HN 0.601 nan 8.280 nan 0.000 0.460 105 R N 2.139 122.533 120.500 -0.177 0.000 2.673 105 R HA 0.907 5.246 4.340 -0.002 0.000 0.281 105 R C -1.919 174.484 176.300 0.172 0.000 0.991 105 R CA -0.763 55.239 56.100 -0.165 0.000 0.896 105 R CB 2.135 32.389 30.300 -0.076 0.000 1.201 105 R HN 1.228 nan 8.270 nan 0.000 0.457 106 A N 1.690 124.683 122.820 0.289 0.000 2.612 106 A HA 0.572 4.890 4.320 -0.002 0.000 0.293 106 A C -1.415 176.526 177.584 0.595 0.000 1.075 106 A CA -0.670 51.658 52.037 0.484 0.000 0.680 106 A CB 2.123 21.496 19.000 0.622 0.000 1.279 106 A HN 0.560 nan 8.150 nan 0.000 0.411 107 T N 1.978 116.826 114.554 0.489 0.000 2.807 107 T HA 0.541 4.889 4.350 -0.002 0.000 0.279 107 T C -0.438 174.315 174.700 0.089 0.000 0.993 107 T CA -0.448 61.800 62.100 0.246 0.000 0.970 107 T CB 1.240 70.179 68.868 0.120 0.000 0.950 107 T HN 0.814 nan 8.240 nan 0.000 0.441 108 D N 2.761 122.839 120.400 -0.536 0.000 2.411 108 D HA 0.225 4.863 4.640 -0.002 0.000 0.251 108 D C -1.867 174.170 176.300 -0.439 0.000 1.201 108 D CA -2.160 51.217 54.000 -1.039 0.000 0.996 108 D CB 0.784 40.234 40.800 -2.250 0.000 1.101 108 D HN 0.107 nan 8.370 nan 0.000 0.504 109 P HA -0.044 nan 4.420 nan 0.000 0.222 109 P C 0.957 178.171 177.300 -0.144 0.000 1.147 109 P CA 1.381 64.379 63.100 -0.170 0.000 0.790 109 P CB 0.079 31.704 31.700 -0.126 0.000 0.780 110 S N -2.135 113.453 115.700 -0.186 0.000 2.577 110 S HA 0.359 4.828 4.470 -0.002 0.000 0.219 110 S C 1.479 176.005 174.600 -0.123 0.000 0.962 110 S CA 0.270 58.391 58.200 -0.131 0.000 0.921 110 S CB -0.947 62.182 63.200 -0.118 0.000 0.789 110 S HN 0.242 nan 8.310 nan 0.000 0.497 111 G N 1.130 109.840 108.800 -0.150 0.000 2.136 111 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.242 111 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.242 111 G C -0.081 174.761 174.900 -0.096 0.000 0.989 111 G CA 0.110 45.149 45.100 -0.101 0.000 0.682 111 G HN 0.598 nan 8.290 nan 0.000 0.522 112 I N 0.951 121.423 120.570 -0.163 0.000 2.416 112 I HA 0.334 4.502 4.170 -0.002 0.000 0.288 112 I C 0.839 176.931 176.117 -0.042 0.000 1.051 112 I CA -0.584 60.654 61.300 -0.103 0.000 1.375 112 I CB 1.360 39.282 38.000 -0.130 0.000 1.407 112 I HN -0.083 nan 8.210 nan 0.000 0.516 113 V N 6.592 126.568 119.914 0.103 0.000 2.481 113 V HA 0.267 4.386 4.120 -0.002 0.000 0.286 113 V C 0.233 176.554 176.094 0.379 0.000 1.042 113 V CA -0.665 61.772 62.300 0.229 0.000 0.928 113 V CB 1.427 33.327 31.823 0.129 0.000 0.986 113 V HN 0.585 nan 8.190 nan 0.000 0.462 114 E N 3.266 123.779 120.200 0.521 0.000 2.191 114 E HA 0.390 4.739 4.350 -0.002 0.000 0.278 114 E C -0.913 175.639 176.600 -0.080 0.000 0.972 114 E CA -0.478 56.116 56.400 0.323 0.000 0.804 114 E CB 1.886 31.798 29.700 0.353 0.000 1.110 114 E HN 0.568 nan 8.360 nan 0.000 0.394 115 N N 2.705 121.279 118.700 -0.211 0.000 2.607 115 N HA 0.161 4.900 4.740 -0.002 0.000 0.271 115 N C -1.615 173.550 175.510 -0.574 0.000 1.142 115 N CA -0.104 52.729 53.050 -0.362 0.000 0.810 115 N CB 0.728 39.135 38.487 -0.133 0.000 1.306 115 N HN 0.343 nan 8.380 nan 0.000 0.536 116 E N 0.669 120.402 120.200 -0.778 0.000 2.314 116 E HA 0.370 4.718 4.350 -0.002 0.000 0.272 116 E C -0.877 175.450 176.600 -0.456 0.000 0.884 116 E CA -0.980 55.014 56.400 -0.676 0.000 0.753 116 E CB 2.675 32.016 29.700 -0.598 0.000 1.213 116 E HN 0.048 nan 8.360 nan 0.000 0.432 117 V N 1.946 121.680 119.914 -0.299 0.000 2.408 117 V HA 0.102 4.220 4.120 -0.002 0.000 0.267 117 V C -0.396 175.626 176.094 -0.119 0.000 1.047 117 V CA -0.236 61.952 62.300 -0.188 0.000 0.937 117 V CB 0.849 32.611 31.823 -0.102 0.000 0.999 117 V HN 0.821 nan 8.190 nan 0.000 0.472 118 C N 9.150 128.400 119.300 -0.083 0.000 3.445 118 C HA 0.424 4.882 4.460 -0.002 0.000 0.213 118 C C -2.275 172.793 174.990 0.129 0.000 1.319 118 C CA -2.056 56.993 59.018 0.052 0.000 1.402 118 C CB 0.155 27.990 27.740 0.159 0.000 1.819 118 C HN 0.736 nan 8.230 nan 0.000 0.491 119 P HA 0.058 nan 4.420 nan 0.000 0.263 119 P C -0.435 176.808 177.300 -0.094 0.000 1.175 119 P CA 0.852 63.936 63.100 -0.028 0.000 0.761 119 P CB 0.766 32.479 31.700 0.021 0.000 0.794 120 V N 4.332 124.059 119.914 -0.312 0.000 2.513 120 V HA 0.488 4.606 4.120 -0.002 0.000 0.299 120 V C 0.148 175.925 176.094 -0.529 0.000 1.035 120 V CA -0.259 61.934 62.300 -0.179 0.000 0.889 120 V CB 0.873 32.668 31.823 -0.045 0.000 0.988 120 V HN 0.393 nan 8.190 nan 0.000 0.440 121 F N 1.423 121.470 119.950 0.161 0.000 2.640 121 F HA 0.908 5.433 4.527 -0.004 0.000 0.324 121 F C 0.283 176.108 175.800 0.042 0.000 1.077 121 F CA -0.742 57.299 58.000 0.067 0.000 0.965 121 F CB 2.118 41.149 39.000 0.050 0.000 1.351 121 F HN 0.612 nan 8.300 nan 0.000 0.487 122 A N 0.674 123.532 122.820 0.064 0.000 2.475 122 A HA 0.991 5.309 4.320 -0.002 0.000 0.301 122 A C -1.548 175.907 177.584 -0.215 0.000 1.059 122 A CA -0.305 51.579 52.037 -0.254 0.000 0.710 122 A CB 1.603 19.972 19.000 -1.051 0.000 1.288 122 A HN 1.383 nan 8.150 nan 0.000 0.408 123 A N 1.190 124.041 122.820 0.052 0.000 2.599 123 A HA 0.825 5.144 4.320 -0.002 0.000 0.290 123 A C -1.084 176.836 177.584 0.560 0.000 1.101 123 A CA -0.802 51.453 52.037 0.364 0.000 0.674 123 A CB 1.142 20.268 19.000 0.210 0.000 1.277 123 A HN 0.817 nan 8.150 nan 0.000 0.419 124 R N 0.604 121.392 120.500 0.479 0.000 2.604 124 R HA 0.618 4.957 4.340 -0.002 0.000 0.287 124 R C -0.305 176.142 176.300 0.245 0.000 0.970 124 R CA -0.218 56.111 56.100 0.382 0.000 0.946 124 R CB 1.626 32.091 30.300 0.275 0.000 1.127 124 R HN 0.895 nan 8.270 nan 0.000 0.473 125 T N -1.811 112.881 114.554 0.230 0.000 2.910 125 T HA 0.173 4.521 4.350 -0.002 0.000 0.293 125 T C 1.090 175.856 174.700 0.110 0.000 1.015 125 T CA -0.420 61.783 62.100 0.172 0.000 1.094 125 T CB 1.361 70.369 68.868 0.232 0.000 0.968 125 T HN 0.760 nan 8.240 nan 0.000 0.521 126 T N -2.261 112.342 114.554 0.082 0.000 3.058 126 T HA 0.379 4.728 4.350 -0.002 0.000 0.278 126 T C 0.552 175.275 174.700 0.040 0.000 0.974 126 T CA 0.092 62.224 62.100 0.052 0.000 0.893 126 T CB -0.188 68.708 68.868 0.047 0.000 1.138 126 T HN 0.910 nan 8.240 nan 0.000 0.529 127 S N 0.518 116.247 115.700 0.049 0.000 2.806 127 S HA 0.879 5.347 4.470 -0.002 0.000 0.306 127 S C -0.334 174.298 174.600 0.054 0.000 1.167 127 S CA -0.762 57.462 58.200 0.040 0.000 0.847 127 S CB 1.103 64.324 63.200 0.035 0.000 1.216 127 S HN 0.627 nan 8.310 nan 0.000 0.532 128 A N 0.578 123.428 122.820 0.049 0.000 2.371 128 A HA 0.622 4.941 4.320 -0.002 0.000 0.257 128 A C 0.118 177.740 177.584 0.063 0.000 1.089 128 A CA -0.699 51.377 52.037 0.067 0.000 0.794 128 A CB -0.387 18.646 19.000 0.056 0.000 1.029 128 A HN 0.756 nan 8.150 nan 0.000 0.488 129 L N 0.993 122.262 121.223 0.076 0.000 2.461 129 L HA 0.238 4.576 4.340 -0.002 0.000 0.272 129 L C 0.727 177.597 176.870 0.001 0.000 1.197 129 L CA 0.280 55.118 54.840 -0.003 0.000 0.836 129 L CB 0.390 42.373 42.059 -0.126 0.000 1.105 129 L HN 0.820 nan 8.230 nan 0.000 0.477 130 Q N 3.280 123.063 119.800 -0.028 0.000 2.533 130 Q HA 0.317 4.656 4.340 -0.002 0.000 0.251 130 Q C -1.114 174.856 176.000 -0.049 0.000 0.966 130 Q CA -0.628 55.164 55.803 -0.018 0.000 0.714 130 Q CB 1.166 29.898 28.738 -0.010 0.000 1.284 130 Q HN 0.427 nan 8.270 nan 0.000 0.478 131 I N 2.798 123.345 120.570 -0.038 0.000 2.496 131 I HA 0.075 4.243 4.170 -0.002 0.000 0.285 131 I C 0.468 176.545 176.117 -0.067 0.000 1.080 131 I CA -0.012 61.253 61.300 -0.057 0.000 1.404 131 I CB 0.515 38.520 38.000 0.009 0.000 1.403 131 I HN 0.566 nan 8.210 nan 0.000 0.539 132 N N 5.764 124.395 118.700 -0.114 0.000 2.415 132 N HA 0.020 4.759 4.740 -0.002 0.000 0.246 132 N C 0.499 175.950 175.510 -0.098 0.000 1.078 132 N CA -0.333 52.630 53.050 -0.144 0.000 0.942 132 N CB 0.662 38.978 38.487 -0.285 0.000 1.140 132 N HN 0.439 nan 8.380 nan 0.000 0.501 133 D N 1.641 122.003 120.400 -0.062 0.000 2.363 133 D HA -0.060 4.578 4.640 -0.002 0.000 0.226 133 D C 0.241 176.520 176.300 -0.035 0.000 1.020 133 D CA 0.436 54.411 54.000 -0.040 0.000 0.892 133 D CB 0.153 40.939 40.800 -0.024 0.000 0.900 133 D HN 0.373 nan 8.370 nan 0.000 0.531 134 D N 0.324 120.701 120.400 -0.038 0.000 2.348 134 D HA -0.070 4.568 4.640 -0.002 0.000 0.216 134 D C 1.283 177.585 176.300 0.002 0.000 0.970 134 D CA 0.669 54.664 54.000 -0.008 0.000 0.889 134 D CB 0.417 41.225 40.800 0.013 0.000 0.912 134 D HN 0.355 nan 8.370 nan 0.000 0.524 135 E N -0.294 119.891 120.200 -0.026 0.000 2.367 135 E HA 0.116 4.464 4.350 -0.002 0.000 0.204 135 E C 0.298 176.879 176.600 -0.031 0.000 0.840 135 E CA 0.272 56.668 56.400 -0.007 0.000 1.051 135 E CB 1.534 31.229 29.700 -0.009 0.000 1.051 135 E HN -0.026 nan 8.360 nan 0.000 0.509 136 V N 3.398 123.280 119.914 -0.054 0.000 2.487 136 V HA 0.216 4.334 4.120 -0.002 0.000 0.298 136 V C 0.832 176.884 176.094 -0.070 0.000 1.028 136 V CA -0.251 62.006 62.300 -0.072 0.000 0.860 136 V CB 1.578 33.361 31.823 -0.066 0.000 0.991 136 V HN 0.199 nan 8.190 nan 0.000 0.427 137 M N 0.501 120.030 119.600 -0.119 0.000 2.414 137 M HA 0.539 5.017 4.480 -0.002 0.000 0.251 137 M C -0.111 176.108 176.300 -0.134 0.000 1.116 137 M CA 0.745 55.975 55.300 -0.117 0.000 1.056 137 M CB 0.704 33.224 32.600 -0.135 0.000 1.388 137 M HN 0.533 nan 8.290 nan 0.000 0.487 138 D N 0.283 120.574 120.400 -0.182 0.000 2.706 138 D HA 0.356 4.995 4.640 -0.002 0.000 0.227 138 D C -1.982 174.272 176.300 -0.077 0.000 1.233 138 D CA -0.276 53.612 54.000 -0.186 0.000 0.768 138 D CB 1.729 42.339 40.800 -0.317 0.000 1.490 138 D HN 0.293 nan 8.370 nan 0.000 0.458 139 Y N 0.319 120.622 120.300 0.006 0.000 2.655 139 Y HA 0.766 5.314 4.550 -0.004 0.000 0.336 139 Y C -1.541 174.426 175.900 0.111 0.000 1.154 139 Y CA -0.946 57.189 58.100 0.057 0.000 1.055 139 Y CB 1.326 39.686 38.460 -0.167 0.000 1.295 139 Y HN 0.270 nan 8.280 nan 0.000 0.465 140 Q N 0.854 120.774 119.800 0.199 0.000 2.309 140 Q HA 0.435 4.774 4.340 -0.002 0.000 0.273 140 Q C -2.572 173.416 176.000 -0.019 0.000 1.040 140 Q CA -0.505 55.323 55.803 0.041 0.000 0.834 140 Q CB 1.609 30.328 28.738 -0.031 0.000 1.345 140 Q HN 0.767 nan 8.270 nan 0.000 0.414 141 W N 4.371 125.774 121.300 0.172 0.000 2.331 141 W HA 0.588 5.249 4.660 0.002 0.000 0.306 141 W C -0.271 176.284 176.519 0.059 0.000 1.162 141 W CA -0.351 57.062 57.345 0.113 0.000 1.232 141 W CB 0.881 30.415 29.460 0.123 0.000 1.235 141 W HN 0.790 nan 8.180 nan 0.000 0.479 142 C N 0.242 119.714 119.300 0.288 0.000 3.340 142 C HA 0.461 4.919 4.460 -0.002 0.000 0.333 142 C C -0.284 174.807 174.990 0.168 0.000 1.464 142 C CA -1.122 58.002 59.018 0.177 0.000 1.337 142 C CB 1.108 28.890 27.740 0.069 0.000 1.740 142 C HN 0.551 nan 8.230 nan 0.000 0.450 143 D N 0.504 120.970 120.400 0.110 0.000 2.401 143 D HA 0.183 4.821 4.640 -0.002 0.000 0.254 143 D C 0.949 177.295 176.300 0.077 0.000 1.192 143 D CA -0.233 53.824 54.000 0.094 0.000 0.885 143 D CB 0.741 41.571 40.800 0.050 0.000 1.147 143 D HN 0.567 nan 8.370 nan 0.000 0.478 144 L N 5.376 126.685 121.223 0.143 0.000 2.010 144 L HA -0.281 4.057 4.340 -0.002 0.000 0.219 144 L C 2.010 178.859 176.870 -0.035 0.000 1.077 144 L CA 2.721 57.642 54.840 0.134 0.000 0.773 144 L CB -1.002 41.185 42.059 0.214 0.000 0.892 144 L HN 0.584 nan 8.230 nan 0.000 0.436 145 A N -1.327 121.427 122.820 -0.109 0.000 1.902 145 A HA -0.221 4.097 4.320 -0.002 0.000 0.217 145 A C 2.018 179.242 177.584 -0.600 0.000 1.181 145 A CA 1.755 53.591 52.037 -0.335 0.000 0.623 145 A CB -0.849 18.013 19.000 -0.231 0.000 0.818 145 A HN 0.564 nan 8.150 nan 0.000 0.443 146 D N -0.211 120.032 120.400 -0.262 0.000 2.116 146 D HA -0.132 4.507 4.640 -0.002 0.000 0.193 146 D C 2.073 178.284 176.300 -0.147 0.000 0.998 146 D CA 1.635 55.563 54.000 -0.119 0.000 0.836 146 D CB -0.407 40.382 40.800 -0.019 0.000 0.951 146 D HN 0.223 nan 8.370 nan 0.000 0.449 147 V N 0.894 120.714 119.914 -0.157 0.000 2.307 147 V HA -0.186 3.932 4.120 -0.002 0.000 0.245 147 V C 2.632 178.563 176.094 -0.271 0.000 1.045 147 V CA 1.010 63.182 62.300 -0.213 0.000 1.024 147 V CB -0.450 31.283 31.823 -0.151 0.000 0.651 147 V HN 0.189 nan 8.190 nan 0.000 0.449 148 L N -0.591 120.501 121.223 -0.219 0.000 2.131 148 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 148 L C 2.442 179.234 176.870 -0.131 0.000 1.092 148 L CA 1.825 56.549 54.840 -0.193 0.000 0.759 148 L CB -0.879 41.070 42.059 -0.183 0.000 0.903 148 L HN 0.474 nan 8.230 nan 0.000 0.435 149 H N -0.865 118.154 119.070 -0.085 0.000 2.357 149 H HA -0.072 4.482 4.556 -0.003 0.000 0.301 149 H C 2.366 177.652 175.328 -0.069 0.000 1.082 149 H CA 0.615 56.625 56.048 -0.064 0.000 1.342 149 H CB -0.184 29.553 29.762 -0.041 0.000 1.389 149 H HN 0.361 nan 8.280 nan 0.000 0.511 150 G N 1.154 109.973 108.800 0.033 0.000 2.459 150 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 150 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 150 G C 1.664 176.593 174.900 0.048 0.000 1.183 150 G CA 1.127 46.258 45.100 0.051 0.000 0.776 150 G HN 0.276 nan 8.290 nan 0.000 0.552 151 I N 1.284 121.678 120.570 -0.294 0.000 2.113 151 I HA -0.213 3.956 4.170 -0.002 0.000 0.242 151 I C 2.158 178.234 176.117 -0.067 0.000 1.064 151 I CA 1.586 62.728 61.300 -0.263 0.000 1.320 151 I CB -0.232 37.540 38.000 -0.380 0.000 1.028 151 I HN 0.090 nan 8.210 nan 0.000 0.406 152 D N 0.547 120.922 120.400 -0.042 0.000 2.310 152 D HA -0.073 4.566 4.640 -0.002 0.000 0.212 152 D C 1.946 178.248 176.300 0.003 0.000 0.965 152 D CA 1.304 55.301 54.000 -0.004 0.000 0.879 152 D CB 0.042 40.855 40.800 0.022 0.000 0.921 152 D HN 0.438 nan 8.370 nan 0.000 0.510 153 A N 0.069 122.885 122.820 -0.007 0.000 1.963 153 A HA 0.079 4.398 4.320 -0.002 0.000 0.207 153 A C 1.333 178.874 177.584 -0.072 0.000 1.243 153 A CA 0.872 52.904 52.037 -0.008 0.000 0.728 153 A CB 0.156 19.157 19.000 0.002 0.000 0.895 153 A HN 0.212 nan 8.150 nan 0.000 0.467 154 T N -2.706 111.720 114.554 -0.214 0.000 3.466 154 T HA 0.395 4.744 4.350 -0.002 0.000 0.297 154 T C -2.089 172.117 174.700 -0.823 0.000 1.640 154 T CA -1.257 60.384 62.100 -0.765 0.000 1.631 154 T CB 1.205 69.464 68.868 -1.016 0.000 0.928 154 T HN 0.125 nan 8.240 nan 0.000 0.688 155 P HA -0.098 nan 4.420 nan 0.000 0.219 155 P C 1.541 178.747 177.300 -0.157 0.000 1.146 155 P CA 1.020 64.046 63.100 -0.123 0.000 0.808 155 P CB -0.204 31.499 31.700 0.005 0.000 0.779 156 W N -0.514 120.817 121.300 0.052 0.000 2.825 156 W HA 0.356 5.013 4.660 -0.006 0.000 0.243 156 W C 1.281 177.743 176.519 -0.095 0.000 1.293 156 W CA 0.348 57.698 57.345 0.009 0.000 1.403 156 W CB -1.512 27.957 29.460 0.015 0.000 1.134 156 W HN -0.069 nan 8.180 nan 0.000 0.666 157 A N 0.094 122.551 122.820 -0.606 0.000 2.238 157 A HA 0.271 4.590 4.320 -0.002 0.000 0.208 157 A C -0.066 176.950 177.584 -0.946 0.000 1.177 157 A CA 0.399 51.989 52.037 -0.746 0.000 0.804 157 A CB -0.607 17.697 19.000 -1.160 0.000 0.823 157 A HN 0.146 nan 8.150 nan 0.000 0.482 158 F N -1.313 118.582 119.950 -0.091 0.000 2.640 158 F HA 0.470 4.997 4.527 -0.000 0.000 0.324 158 F C 0.815 176.458 175.800 -0.262 0.000 1.077 158 F CA -0.927 56.987 58.000 -0.142 0.000 0.965 158 F CB 1.001 39.878 39.000 -0.206 0.000 1.351 158 F HN -0.031 nan 8.300 nan 0.000 0.487 159 S N 0.717 116.210 115.700 -0.345 0.000 2.572 159 S HA 0.220 4.688 4.470 -0.002 0.000 0.279 159 S C -2.150 171.936 174.600 -0.857 0.000 1.341 159 S CA -0.861 56.757 58.200 -0.970 0.000 1.043 159 S CB 1.020 62.996 63.200 -2.040 0.000 0.887 159 S HN 0.370 nan 8.310 nan 0.000 0.516 160 P HA -0.064 nan 4.420 nan 0.000 0.218 160 P C 1.188 178.282 177.300 -0.344 0.000 1.148 160 P CA 1.288 64.182 63.100 -0.343 0.000 0.822 160 P CB -0.198 31.445 31.700 -0.095 0.000 0.784 161 W N -1.343 119.669 121.300 -0.481 0.000 2.418 161 W HA 0.121 4.777 4.660 -0.008 0.000 0.292 161 W C 2.234 178.564 176.519 -0.316 0.000 1.213 161 W CA 0.372 57.407 57.345 -0.517 0.000 1.283 161 W CB -1.619 27.406 29.460 -0.725 0.000 1.119 161 W HN -0.194 nan 8.180 nan 0.000 0.542 162 M N 1.223 120.474 119.600 -0.583 0.000 2.065 162 M HA -0.224 4.254 4.480 -0.002 0.000 0.259 162 M C 1.845 178.092 176.300 -0.088 0.000 1.069 162 M CA 2.370 57.522 55.300 -0.246 0.000 1.110 162 M CB -0.516 31.829 32.600 -0.424 0.000 1.328 162 M HN 0.027 nan 8.290 nan 0.000 0.405 163 V N 0.934 120.757 119.914 -0.152 0.000 2.295 163 V HA -0.330 3.788 4.120 -0.002 0.000 0.246 163 V C 2.436 178.504 176.094 -0.044 0.000 1.049 163 V CA 2.223 64.479 62.300 -0.075 0.000 1.024 163 V CB -0.647 31.157 31.823 -0.032 0.000 0.648 163 V HN 0.573 nan 8.190 nan 0.000 0.447 164 M N -1.003 118.575 119.600 -0.036 0.000 2.132 164 M HA -0.221 4.257 4.480 -0.002 0.000 0.263 164 M C 2.369 178.595 176.300 -0.124 0.000 1.065 164 M CA 1.788 57.110 55.300 0.036 0.000 1.122 164 M CB -0.481 32.278 32.600 0.264 0.000 1.365 164 M HN 0.353 nan 8.290 nan 0.000 0.411 165 Q N 0.166 119.718 119.800 -0.413 0.000 2.030 165 Q HA -0.169 4.169 4.340 -0.002 0.000 0.204 165 Q C 2.132 178.027 176.000 -0.175 0.000 0.986 165 Q CA 1.883 57.443 55.803 -0.405 0.000 0.843 165 Q CB -0.319 28.234 28.738 -0.310 0.000 0.904 165 Q HN 0.594 nan 8.270 nan 0.000 0.420 166 A N 0.531 123.281 122.820 -0.117 0.000 2.119 166 A HA -0.084 4.234 4.320 -0.002 0.000 0.217 166 A C 2.007 179.512 177.584 -0.133 0.000 1.153 166 A CA 1.426 53.359 52.037 -0.173 0.000 0.692 166 A CB -0.383 18.588 19.000 -0.047 0.000 0.799 166 A HN 0.504 nan 8.150 nan 0.000 0.458 167 T N -2.657 111.850 114.554 -0.078 0.000 3.107 167 T HA 0.085 4.433 4.350 -0.002 0.000 0.249 167 T C 0.540 175.208 174.700 -0.052 0.000 1.096 167 T CA 0.161 62.232 62.100 -0.049 0.000 1.012 167 T CB -0.642 68.222 68.868 -0.007 0.000 0.977 167 T HN 0.376 nan 8.240 nan 0.000 0.527 168 N N 2.107 120.759 118.700 -0.080 0.000 2.442 168 N HA 0.124 4.862 4.740 -0.002 0.000 0.265 168 N C 1.687 177.076 175.510 -0.201 0.000 1.138 168 N CA -0.705 52.259 53.050 -0.143 0.000 0.956 168 N CB 0.736 39.043 38.487 -0.300 0.000 1.067 168 N HN 0.325 nan 8.380 nan 0.000 0.474 169 R N 2.781 123.191 120.500 -0.151 0.000 2.133 169 R HA -0.278 4.060 4.340 -0.002 0.000 0.245 169 R C 0.609 176.801 176.300 -0.180 0.000 1.137 169 R CA 1.910 57.927 56.100 -0.139 0.000 0.947 169 R CB -0.531 29.710 30.300 -0.099 0.000 0.865 169 R HN 0.544 nan 8.270 nan 0.000 0.437 170 E N 1.012 121.072 120.200 -0.234 0.000 2.076 170 E HA 0.032 4.381 4.350 -0.002 0.000 0.190 170 E C 2.170 178.599 176.600 -0.287 0.000 0.979 170 E CA 1.324 57.582 56.400 -0.237 0.000 0.807 170 E CB -0.250 29.307 29.700 -0.239 0.000 0.761 170 E HN 0.514 nan 8.360 nan 0.000 0.454 171 A N 1.224 123.794 122.820 -0.417 0.000 1.883 171 A HA -0.272 4.046 4.320 -0.002 0.000 0.217 171 A C 2.168 179.547 177.584 -0.343 0.000 1.186 171 A CA 2.009 53.802 52.037 -0.407 0.000 0.624 171 A CB -0.538 18.177 19.000 -0.473 0.000 0.822 171 A HN 0.156 nan 8.150 nan 0.000 0.444 172 R N -0.058 120.263 120.500 -0.298 0.000 2.081 172 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 172 R C 2.273 178.453 176.300 -0.200 0.000 1.131 172 R CA 2.025 57.972 56.100 -0.255 0.000 0.960 172 R CB -0.272 29.914 30.300 -0.191 0.000 0.856 172 R HN 0.558 nan 8.270 nan 0.000 0.436 173 K N 0.323 120.620 120.400 -0.171 0.000 2.057 173 K HA -0.152 4.166 4.320 -0.002 0.000 0.207 173 K C 2.115 178.642 176.600 -0.122 0.000 1.049 173 K CA 1.548 57.757 56.287 -0.129 0.000 0.931 173 K CB -0.021 32.414 32.500 -0.110 0.000 0.714 173 K HN 0.160 nan 8.250 nan 0.000 0.440 174 R N 0.490 120.906 120.500 -0.140 0.000 2.081 174 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 174 R C 2.451 178.693 176.300 -0.097 0.000 1.131 174 R CA 1.647 57.683 56.100 -0.107 0.000 0.960 174 R CB -0.491 29.736 30.300 -0.122 0.000 0.856 174 R HN 0.224 nan 8.270 nan 0.000 0.436 175 L N 0.081 121.193 121.223 -0.185 0.000 2.012 175 L HA -0.220 4.118 4.340 -0.002 0.000 0.210 175 L C 2.508 179.299 176.870 -0.132 0.000 1.073 175 L CA 1.228 55.954 54.840 -0.189 0.000 0.748 175 L CB -0.458 41.402 42.059 -0.332 0.000 0.891 175 L HN 0.183 nan 8.230 nan 0.000 0.431 176 S N -0.303 115.325 115.700 -0.121 0.000 2.359 176 S HA -0.258 4.211 4.470 -0.002 0.000 0.222 176 S C 2.154 176.696 174.600 -0.096 0.000 1.038 176 S CA 1.485 59.626 58.200 -0.098 0.000 1.051 176 S CB -0.359 62.790 63.200 -0.086 0.000 0.944 176 S HN 0.517 nan 8.310 nan 0.000 0.433 177 A N 0.615 123.389 122.820 -0.077 0.000 1.917 177 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 177 A C 1.913 179.447 177.584 -0.085 0.000 1.182 177 A CA 1.831 53.826 52.037 -0.070 0.000 0.633 177 A CB -1.046 17.925 19.000 -0.048 0.000 0.819 177 A HN 0.522 nan 8.150 nan 0.000 0.448 178 F N 1.982 121.800 119.950 -0.219 0.000 2.091 178 F HA -0.173 4.353 4.527 -0.002 0.000 0.299 178 F C 1.954 177.541 175.800 -0.355 0.000 1.103 178 F CA 1.856 59.691 58.000 -0.275 0.000 1.228 178 F CB -0.772 38.035 39.000 -0.322 0.000 0.984 178 F HN 0.353 nan 8.300 nan 0.000 0.477 179 T N 0.000 114.363 114.554 -0.319 0.000 3.816 179 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 179 T CA 0.000 61.905 62.100 -0.325 0.000 1.349 179 T CB 0.000 68.744 68.868 -0.206 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658