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 2wv5_1_C DATA FIRST_RESID 7 DATA SEQUENCE DLQKMVMGNT KPVELILDGK TVAICCATGV FGTAYLVPRH LFAEKYDKIM DATA SEQUENCE LDGRAMTDSD YRVFEFEIKV KGQDMLSDAA LMVLHRGNKV RDITKHFRDT DATA SEQUENCE ARMKKGTPVV GVVNNADVGR LIFSGEALTY KDIVVLMDGD TMPGLFAYKA DATA SEQUENCE ATRAGYAGGA VLAKDGADTF IVGTHSAGGN GVGYCSCVSR SMLQKMKAHV 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.239 176.300 -0.102 0.000 2.045 7 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 7 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 8 L N 0.579 121.713 121.223 -0.148 0.000 2.027 8 L HA 0.084 4.424 4.340 -0.000 0.000 0.206 8 L C 2.481 179.239 176.870 -0.187 0.000 1.074 8 L CA 3.258 57.956 54.840 -0.237 0.000 0.745 8 L CB -0.481 41.394 42.059 -0.307 0.000 0.898 8 L HN 0.551 nan 8.230 nan 0.000 0.433 9 Q N -0.350 119.355 119.800 -0.157 0.000 2.135 9 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 9 Q C 2.178 178.108 176.000 -0.117 0.000 0.981 9 Q CA 2.629 58.343 55.803 -0.148 0.000 0.856 9 Q CB -0.057 28.598 28.738 -0.138 0.000 0.902 9 Q HN 0.578 nan 8.270 nan 0.000 0.425 10 K N 0.416 120.759 120.400 -0.095 0.000 2.217 10 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 10 K C 1.569 178.132 176.600 -0.062 0.000 1.051 10 K CA 1.291 57.537 56.287 -0.070 0.000 0.952 10 K CB -0.580 31.888 32.500 -0.054 0.000 0.736 10 K HN 0.458 nan 8.250 nan 0.000 0.453 11 M N -0.250 119.304 119.600 -0.077 0.000 2.236 11 M HA -0.021 4.459 4.480 -0.000 0.000 0.266 11 M C 1.943 178.212 176.300 -0.052 0.000 1.070 11 M CA 1.082 56.346 55.300 -0.060 0.000 1.137 11 M CB 0.234 32.785 32.600 -0.082 0.000 1.378 11 M HN 0.137 nan 8.290 nan 0.000 0.426 12 V N 0.334 120.199 119.914 -0.082 0.000 2.488 12 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 12 V C 2.328 178.393 176.094 -0.048 0.000 1.046 12 V CA 1.322 63.584 62.300 -0.063 0.000 1.053 12 V CB -0.373 31.385 31.823 -0.108 0.000 0.679 12 V HN 0.557 nan 8.190 nan 0.000 0.458 13 M N 1.472 121.033 119.600 -0.066 0.000 2.279 13 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 13 M C 1.837 178.122 176.300 -0.025 0.000 1.062 13 M CA 1.964 57.231 55.300 -0.056 0.000 1.099 13 M CB -1.070 31.489 32.600 -0.068 0.000 1.394 13 M HN 0.246 nan 8.290 nan 0.000 0.426 14 G N -0.535 108.254 108.800 -0.018 0.000 2.422 14 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 14 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 14 G C 1.342 176.255 174.900 0.022 0.000 1.140 14 G CA 0.688 45.788 45.100 0.001 0.000 0.775 14 G HN 0.482 nan 8.290 nan 0.000 0.545 15 N N 0.095 118.809 118.700 0.024 0.000 2.422 15 N HA 0.052 4.792 4.740 -0.000 0.000 0.181 15 N C 0.342 175.906 175.510 0.090 0.000 1.080 15 N CA 0.234 53.314 53.050 0.049 0.000 0.893 15 N CB 0.180 38.688 38.487 0.034 0.000 0.973 15 N HN 0.075 nan 8.380 nan 0.000 0.456 16 T N 1.927 116.514 114.554 0.055 0.000 2.794 16 T HA 0.260 4.609 4.350 -0.000 0.000 0.296 16 T C 0.151 174.882 174.700 0.052 0.000 0.949 16 T CA -0.164 61.970 62.100 0.057 0.000 1.101 16 T CB 1.059 69.931 68.868 0.007 0.000 0.905 16 T HN -0.131 nan 8.240 nan 0.000 0.516 17 K N 3.887 124.320 120.400 0.056 0.000 2.318 17 K HA 0.482 4.802 4.320 -0.000 0.000 0.249 17 K C -2.817 173.763 176.600 -0.034 0.000 0.942 17 K CA -2.676 53.615 56.287 0.006 0.000 0.808 17 K CB 1.987 34.475 32.500 -0.020 0.000 1.189 17 K HN 0.279 nan 8.250 nan 0.000 0.428 18 P HA 0.212 nan 4.420 nan 0.000 0.280 18 P C -0.524 176.727 177.300 -0.083 0.000 1.244 18 P CA -0.425 62.648 63.100 -0.046 0.000 0.784 18 P CB 0.969 32.651 31.700 -0.031 0.000 0.913 19 V N 3.651 123.510 119.914 -0.092 0.000 2.604 19 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 19 V C -0.139 175.882 176.094 -0.122 0.000 1.043 19 V CA -0.414 61.804 62.300 -0.138 0.000 0.888 19 V CB 1.768 33.480 31.823 -0.185 0.000 0.995 19 V HN 0.486 nan 8.190 nan 0.000 0.429 20 E N 3.410 123.533 120.200 -0.128 0.000 2.256 20 E HA 0.600 4.950 4.350 -0.000 0.000 0.268 20 E C -1.269 175.253 176.600 -0.129 0.000 0.877 20 E CA -0.401 55.936 56.400 -0.104 0.000 0.757 20 E CB 2.272 31.935 29.700 -0.062 0.000 1.183 20 E HN 0.525 nan 8.360 nan 0.000 0.418 21 L N 3.634 124.782 121.223 -0.125 0.000 2.275 21 L HA 0.473 4.812 4.340 -0.000 0.000 0.288 21 L C -0.559 176.300 176.870 -0.019 0.000 1.046 21 L CA -0.827 53.940 54.840 -0.122 0.000 0.805 21 L CB 0.550 42.528 42.059 -0.135 0.000 1.193 21 L HN 0.363 nan 8.230 nan 0.000 0.426 22 I N 5.065 125.651 120.570 0.026 0.000 2.377 22 I HA 0.356 4.525 4.170 -0.000 0.000 0.293 22 I C -0.421 175.752 176.117 0.093 0.000 0.987 22 I CA -0.646 60.683 61.300 0.049 0.000 1.185 22 I CB 1.729 39.753 38.000 0.040 0.000 1.341 22 I HN 0.351 nan 8.210 nan 0.000 0.455 23 L N 6.826 128.089 121.223 0.067 0.000 2.485 23 L HA 0.475 4.815 4.340 -0.000 0.000 0.260 23 L C -0.809 176.084 176.870 0.038 0.000 0.998 23 L CA 0.150 55.028 54.840 0.063 0.000 0.883 23 L CB 0.245 42.341 42.059 0.063 0.000 1.196 23 L HN 0.584 nan 8.230 nan 0.000 0.443 24 D N 4.215 124.635 120.400 0.033 0.000 2.778 24 D HA -0.160 4.480 4.640 -0.000 0.000 0.246 24 D C 1.115 177.427 176.300 0.020 0.000 1.107 24 D CA 1.268 55.281 54.000 0.022 0.000 0.732 24 D CB -1.085 39.725 40.800 0.016 0.000 1.055 24 D HN 1.178 nan 8.370 nan 0.000 0.429 25 G N -1.124 107.690 108.800 0.023 0.000 2.205 25 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.269 25 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.269 25 G C 0.498 175.408 174.900 0.016 0.000 0.977 25 G CA 1.762 46.873 45.100 0.018 0.000 0.652 25 G HN 1.081 nan 8.290 nan 0.000 0.539 26 K N 0.216 120.627 120.400 0.018 0.000 2.221 26 K HA 0.792 5.112 4.320 -0.000 0.000 0.258 26 K C 0.187 176.797 176.600 0.015 0.000 0.944 26 K CA 0.229 56.525 56.287 0.014 0.000 0.823 26 K CB 0.995 33.503 32.500 0.013 0.000 1.113 26 K HN 0.485 nan 8.250 nan 0.000 0.431 27 T N 2.463 117.022 114.554 0.008 0.000 2.738 27 T HA 0.229 4.579 4.350 -0.000 0.000 0.293 27 T C 1.464 176.166 174.700 0.004 0.000 0.913 27 T CA 0.302 62.404 62.100 0.002 0.000 1.103 27 T CB 0.042 68.908 68.868 -0.004 0.000 0.880 27 T HN 0.747 nan 8.240 nan 0.000 0.526 28 V N 1.066 120.985 119.914 0.008 0.000 3.307 28 V HA 0.696 4.816 4.120 -0.000 0.000 0.253 28 V C 0.664 176.757 176.094 -0.002 0.000 1.149 28 V CA 0.286 62.592 62.300 0.011 0.000 1.112 28 V CB -0.461 31.381 31.823 0.031 0.000 0.777 28 V HN 0.835 nan 8.190 nan 0.000 0.464 29 A N -0.064 122.743 122.820 -0.022 0.000 2.520 29 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 29 A C -1.206 176.342 177.584 -0.060 0.000 1.051 29 A CA -0.515 51.496 52.037 -0.043 0.000 0.690 29 A CB 1.762 20.720 19.000 -0.070 0.000 1.281 29 A HN 0.263 nan 8.150 nan 0.000 0.402 30 I N 1.503 122.046 120.570 -0.045 0.000 2.533 30 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 30 I C 0.032 176.136 176.117 -0.023 0.000 1.056 30 I CA -0.465 60.814 61.300 -0.035 0.000 1.057 30 I CB 1.997 39.995 38.000 -0.004 0.000 1.240 30 I HN 1.131 nan 8.210 nan 0.000 0.423 31 C N 3.202 122.481 119.300 -0.035 0.000 3.166 31 C HA 0.771 5.230 4.460 -0.000 0.000 0.377 31 C C -0.627 174.362 174.990 -0.002 0.000 2.575 31 C CA -0.687 58.330 59.018 -0.002 0.000 1.180 31 C CB 1.285 28.985 27.740 -0.065 0.000 2.963 31 C HN 0.816 nan 8.230 nan 0.000 0.427 32 C N 0.812 120.121 119.300 0.015 0.000 3.028 32 C HA 1.026 5.486 4.460 -0.000 0.000 0.338 32 C C 0.078 175.066 174.990 -0.005 0.000 1.366 32 C CA 0.465 59.490 59.018 0.012 0.000 1.610 32 C CB 1.338 29.110 27.740 0.054 0.000 2.063 32 C HN 1.505 nan 8.230 nan 0.000 0.463 33 A N 0.422 123.250 122.820 0.014 0.000 2.437 33 A HA 0.696 5.015 4.320 -0.000 0.000 0.293 33 A C -0.769 176.908 177.584 0.156 0.000 1.038 33 A CA -0.115 51.952 52.037 0.051 0.000 0.708 33 A CB 0.891 19.845 19.000 -0.078 0.000 1.251 33 A HN 0.762 nan 8.150 nan 0.000 0.409 34 T N 2.046 116.719 114.554 0.198 0.000 2.770 34 T HA 0.548 4.898 4.350 -0.000 0.000 0.297 34 T C 0.595 175.399 174.700 0.175 0.000 0.997 34 T CA 0.176 62.387 62.100 0.185 0.000 0.949 34 T CB 1.254 70.222 68.868 0.167 0.000 0.941 34 T HN 1.061 nan 8.240 nan 0.000 0.457 35 G N 1.484 110.346 108.800 0.102 0.000 2.364 35 G HA2 0.396 4.356 3.960 -0.000 0.000 0.267 35 G HA3 0.396 4.356 3.960 -0.000 0.000 0.267 35 G C 1.091 175.912 174.900 -0.133 0.000 1.233 35 G CA -0.620 44.315 45.100 -0.276 0.000 0.885 35 G HN 0.701 nan 8.290 nan 0.000 0.490 36 V N 0.974 120.768 119.914 -0.200 0.000 3.212 36 V HA 0.617 4.737 4.120 -0.000 0.000 0.244 36 V C 0.428 176.590 176.094 0.114 0.000 1.151 36 V CA 0.705 63.013 62.300 0.014 0.000 1.119 36 V CB -1.103 30.738 31.823 0.031 0.000 0.838 36 V HN 0.942 nan 8.190 nan 0.000 0.470 37 F N -2.599 117.285 119.950 -0.110 0.000 2.769 37 F HA 0.817 5.343 4.527 -0.001 0.000 0.313 37 F C 0.547 176.282 175.800 -0.110 0.000 1.146 37 F CA -0.599 57.351 58.000 -0.083 0.000 0.934 37 F CB 0.383 39.354 39.000 -0.048 0.000 1.283 37 F HN 0.590 nan 8.300 nan 0.000 0.443 38 G N 1.712 110.638 108.800 0.210 0.000 2.702 38 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.342 38 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.342 38 G C 0.635 175.499 174.900 -0.059 0.000 1.258 38 G CA 1.956 47.126 45.100 0.117 0.000 0.990 38 G HN 2.174 nan 8.290 nan 0.000 0.548 39 T N -2.193 112.317 114.554 -0.074 0.000 3.331 39 T HA 0.740 5.090 4.350 -0.000 0.000 0.282 39 T C 0.172 174.799 174.700 -0.121 0.000 1.010 39 T CA 1.029 63.098 62.100 -0.052 0.000 0.928 39 T CB 0.565 69.500 68.868 0.112 0.000 1.154 39 T HN 1.812 nan 8.240 nan 0.000 0.516 40 A N 1.381 123.919 122.820 -0.469 0.000 2.292 40 A HA 0.776 5.095 4.320 -0.000 0.000 0.319 40 A C -1.233 175.972 177.584 -0.631 0.000 1.206 40 A CA -0.696 51.029 52.037 -0.521 0.000 0.835 40 A CB 0.644 18.984 19.000 -1.100 0.000 1.164 40 A HN 0.522 nan 8.150 nan 0.000 0.505 41 Y N 0.825 121.015 120.300 -0.183 0.000 2.512 41 Y HA 0.491 5.041 4.550 -0.000 0.000 0.348 41 Y C -0.118 175.763 175.900 -0.031 0.000 0.990 41 Y CA -0.794 57.249 58.100 -0.096 0.000 1.033 41 Y CB 1.881 40.304 38.460 -0.062 0.000 1.259 41 Y HN 0.528 nan 8.280 nan 0.000 0.461 42 L N 4.483 125.810 121.223 0.173 0.000 2.265 42 L HA 0.643 4.983 4.340 -0.000 0.000 0.288 42 L C -0.368 176.611 176.870 0.181 0.000 1.058 42 L CA -0.745 54.206 54.840 0.185 0.000 0.809 42 L CB 0.483 42.660 42.059 0.197 0.000 1.179 42 L HN 0.539 nan 8.230 nan 0.000 0.429 43 V N 2.063 122.079 119.914 0.170 0.000 3.102 43 V HA 0.692 4.811 4.120 -0.000 0.000 0.312 43 V C -2.763 173.400 176.094 0.114 0.000 1.135 43 V CA -2.716 59.644 62.300 0.101 0.000 1.022 43 V CB 1.898 33.733 31.823 0.019 0.000 1.056 43 V HN 0.442 nan 8.190 nan 0.000 0.436 44 P HA 0.385 nan 4.420 nan 0.000 0.276 44 P C 0.186 177.499 177.300 0.020 0.000 1.230 44 P CA -0.206 62.922 63.100 0.046 0.000 0.776 44 P CB 0.898 32.526 31.700 -0.120 0.000 0.888 45 R N 3.538 124.163 120.500 0.208 0.000 2.090 45 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 45 R C 1.970 178.404 176.300 0.223 0.000 1.110 45 R CA 1.120 57.396 56.100 0.294 0.000 0.973 45 R CB -0.547 29.913 30.300 0.267 0.000 0.869 45 R HN 0.624 nan 8.270 nan 0.000 0.440 46 H N 0.383 119.506 119.070 0.088 0.000 2.566 46 H HA -0.110 4.446 4.556 -0.001 0.000 0.285 46 H C 1.685 177.008 175.328 -0.009 0.000 1.041 46 H CA 0.909 56.987 56.048 0.051 0.000 1.207 46 H CB -0.195 29.579 29.762 0.021 0.000 1.353 46 H HN 0.298 nan 8.280 nan 0.000 0.604 47 L N 0.423 121.370 121.223 -0.460 0.000 2.072 47 L HA 0.003 4.342 4.340 -0.000 0.000 0.205 47 L C 1.539 178.146 176.870 -0.439 0.000 1.079 47 L CA 1.279 55.762 54.840 -0.596 0.000 0.752 47 L CB -0.758 40.778 42.059 -0.871 0.000 0.906 47 L HN 0.057 nan 8.230 nan 0.000 0.436 48 F N -0.469 119.477 119.950 -0.007 0.000 2.802 48 F HA 0.129 4.655 4.527 -0.001 0.000 0.300 48 F C 2.205 178.105 175.800 0.167 0.000 1.168 48 F CA 0.491 58.578 58.000 0.144 0.000 1.433 48 F CB -0.819 38.249 39.000 0.113 0.000 1.115 48 F HN 0.181 nan 8.300 nan 0.000 0.582 49 A N -1.123 121.818 122.820 0.202 0.000 2.072 49 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 49 A C 1.239 178.900 177.584 0.128 0.000 1.156 49 A CA 0.372 52.503 52.037 0.156 0.000 0.701 49 A CB -0.152 18.927 19.000 0.132 0.000 0.816 49 A HN 0.031 nan 8.150 nan 0.000 0.458 50 E N 0.334 120.615 120.200 0.134 0.000 2.374 50 E HA 0.412 4.761 4.350 -0.000 0.000 0.260 50 E C 0.187 176.895 176.600 0.180 0.000 1.101 50 E CA 0.110 56.588 56.400 0.130 0.000 0.907 50 E CB 0.377 30.133 29.700 0.093 0.000 1.014 50 E HN 0.297 nan 8.360 nan 0.000 0.427 51 K N 2.223 122.679 120.400 0.094 0.000 2.276 51 K HA 0.401 4.721 4.320 -0.000 0.000 0.285 51 K C -0.554 176.096 176.600 0.084 0.000 1.062 51 K CA -0.252 56.040 56.287 0.008 0.000 0.918 51 K CB -0.110 32.386 32.500 -0.006 0.000 1.055 51 K HN 0.531 nan 8.250 nan 0.000 0.477 52 Y N -1.401 118.912 120.300 0.021 0.000 2.705 52 Y HA 0.630 5.180 4.550 -0.000 0.000 0.332 52 Y C -0.155 175.765 175.900 0.033 0.000 1.221 52 Y CA -1.117 56.995 58.100 0.019 0.000 1.059 52 Y CB 1.615 40.082 38.460 0.011 0.000 1.298 52 Y HN 0.470 nan 8.280 nan 0.000 0.459 53 D N -1.167 119.375 120.400 0.235 0.000 2.510 53 D HA 0.339 4.979 4.640 -0.000 0.000 0.234 53 D C -0.270 176.185 176.300 0.258 0.000 1.178 53 D CA 0.416 54.500 54.000 0.139 0.000 0.816 53 D CB 0.518 41.347 40.800 0.049 0.000 1.143 53 D HN 0.848 nan 8.370 nan 0.000 0.526 54 K N 0.736 121.338 120.400 0.336 0.000 2.550 54 K HA 0.653 4.972 4.320 -0.000 0.000 0.252 54 K C -1.502 175.160 176.600 0.104 0.000 0.943 54 K CA -0.546 55.864 56.287 0.205 0.000 0.806 54 K CB 1.061 33.627 32.500 0.110 0.000 1.289 54 K HN 0.166 nan 8.250 nan 0.000 0.435 55 I N 3.545 124.142 120.570 0.045 0.000 2.330 55 I HA 0.365 4.534 4.170 -0.000 0.000 0.289 55 I C -0.112 175.962 176.117 -0.071 0.000 1.001 55 I CA -1.003 60.229 61.300 -0.114 0.000 1.193 55 I CB 1.713 39.593 38.000 -0.200 0.000 1.345 55 I HN 0.584 nan 8.210 nan 0.000 0.461 56 M N 7.410 126.952 119.600 -0.096 0.000 2.108 56 M HA 0.253 4.733 4.480 -0.000 0.000 0.347 56 M C -0.775 175.452 176.300 -0.122 0.000 1.326 56 M CA -0.520 54.733 55.300 -0.079 0.000 1.126 56 M CB 0.841 33.405 32.600 -0.060 0.000 1.606 56 M HN 0.317 nan 8.290 nan 0.000 0.462 57 L N 5.661 126.808 121.223 -0.126 0.000 2.324 57 L HA 0.350 4.690 4.340 -0.000 0.000 0.274 57 L C 0.005 176.791 176.870 -0.139 0.000 1.012 57 L CA 0.522 55.248 54.840 -0.191 0.000 0.859 57 L CB 0.555 42.434 42.059 -0.301 0.000 1.224 57 L HN 0.749 nan 8.230 nan 0.000 0.429 58 D N 4.156 124.491 120.400 -0.109 0.000 2.800 58 D HA -0.176 4.463 4.640 -0.000 0.000 0.232 58 D C 1.054 177.332 176.300 -0.036 0.000 1.137 58 D CA 1.710 55.674 54.000 -0.060 0.000 0.718 58 D CB -1.019 39.753 40.800 -0.047 0.000 1.084 58 D HN 1.294 nan 8.370 nan 0.000 0.432 59 G N -0.119 108.658 108.800 -0.038 0.000 2.176 59 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.253 59 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.253 59 G C 0.307 175.199 174.900 -0.014 0.000 0.979 59 G CA 0.445 45.533 45.100 -0.021 0.000 0.641 59 G HN 0.705 nan 8.290 nan 0.000 0.530 60 R N 0.619 121.107 120.500 -0.021 0.000 2.246 60 R HA 0.676 5.016 4.340 -0.000 0.000 0.332 60 R C 0.465 176.763 176.300 -0.003 0.000 0.974 60 R CA 0.090 56.187 56.100 -0.006 0.000 0.837 60 R CB 0.593 30.893 30.300 -0.001 0.000 1.145 60 R HN 0.556 nan 8.270 nan 0.000 0.467 61 A N 6.143 128.970 122.820 0.011 0.000 2.409 61 A HA 0.403 4.723 4.320 -0.000 0.000 0.267 61 A C -0.289 177.323 177.584 0.048 0.000 1.127 61 A CA -0.036 52.015 52.037 0.024 0.000 0.795 61 A CB 0.355 19.371 19.000 0.026 0.000 1.061 61 A HN 0.811 nan 8.150 nan 0.000 0.502 62 M N 1.704 121.351 119.600 0.078 0.000 2.593 62 M HA 0.460 4.940 4.480 -0.000 0.000 0.290 62 M C 0.022 176.416 176.300 0.157 0.000 1.244 62 M CA -0.538 54.835 55.300 0.121 0.000 0.857 62 M CB 2.811 35.525 32.600 0.189 0.000 1.738 62 M HN 0.776 nan 8.290 nan 0.000 0.461 63 T N -4.064 110.538 114.554 0.080 0.000 2.949 63 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 63 T C 0.421 175.018 174.700 -0.172 0.000 1.034 63 T CA -0.884 61.251 62.100 0.057 0.000 1.018 63 T CB 1.252 70.136 68.868 0.026 0.000 1.135 63 T HN 0.619 nan 8.240 nan 0.000 0.532 64 D N 1.060 121.380 120.400 -0.133 0.000 2.239 64 D HA -0.145 4.494 4.640 -0.000 0.000 0.202 64 D C 2.097 178.066 176.300 -0.552 0.000 0.993 64 D CA 1.899 55.651 54.000 -0.413 0.000 0.874 64 D CB -0.222 40.543 40.800 -0.059 0.000 0.922 64 D HN 0.738 nan 8.370 nan 0.000 0.464 65 S N -0.050 115.485 115.700 -0.274 0.000 2.607 65 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 65 S C 1.086 175.669 174.600 -0.029 0.000 0.969 65 S CA 0.324 58.450 58.200 -0.123 0.000 0.927 65 S CB 0.262 63.432 63.200 -0.049 0.000 0.772 65 S HN 0.076 nan 8.310 nan 0.000 0.533 66 D N 0.461 120.688 120.400 -0.288 0.000 2.339 66 D HA 0.212 4.851 4.640 -0.000 0.000 0.217 66 D C -0.006 175.953 176.300 -0.568 0.000 1.050 66 D CA 0.351 54.261 54.000 -0.151 0.000 0.856 66 D CB 0.336 41.100 40.800 -0.060 0.000 0.922 66 D HN 0.696 nan 8.370 nan 0.000 0.518 67 Y N -2.724 117.249 120.300 -0.544 0.000 2.725 67 Y HA 0.595 5.144 4.550 -0.000 0.000 0.333 67 Y C -0.700 174.994 175.900 -0.344 0.000 1.242 67 Y CA -1.437 56.291 58.100 -0.621 0.000 1.059 67 Y CB 0.443 38.761 38.460 -0.238 0.000 1.306 67 Y HN -0.473 nan 8.280 nan 0.000 0.454 68 R N -0.200 120.357 120.500 0.095 0.000 2.750 68 R HA 0.859 5.198 4.340 -0.000 0.000 0.281 68 R C -1.617 174.625 176.300 -0.096 0.000 0.972 68 R CA -0.923 55.159 56.100 -0.029 0.000 0.912 68 R CB 1.917 32.155 30.300 -0.104 0.000 1.187 68 R HN 0.702 nan 8.270 nan 0.000 0.464 69 V N 3.333 123.051 119.914 -0.326 0.000 2.325 69 V HA 0.503 4.623 4.120 -0.000 0.000 0.280 69 V C -0.928 174.914 176.094 -0.420 0.000 1.016 69 V CA -0.778 61.316 62.300 -0.344 0.000 0.818 69 V CB 0.543 32.017 31.823 -0.582 0.000 1.019 69 V HN 0.699 nan 8.190 nan 0.000 0.434 70 F N 2.125 121.948 119.950 -0.212 0.000 2.384 70 F HA 0.525 5.052 4.527 -0.000 0.000 0.338 70 F C 0.855 176.418 175.800 -0.396 0.000 1.103 70 F CA -0.438 57.389 58.000 -0.289 0.000 1.157 70 F CB 0.846 39.642 39.000 -0.340 0.000 1.167 70 F HN 0.405 nan 8.300 nan 0.000 0.529 71 E N 1.563 121.644 120.200 -0.197 0.000 2.222 71 E HA 0.493 4.843 4.350 -0.000 0.000 0.267 71 E C -1.401 175.024 176.600 -0.291 0.000 0.963 71 E CA -0.779 55.498 56.400 -0.204 0.000 0.837 71 E CB 1.625 31.287 29.700 -0.062 0.000 1.183 71 E HN 0.369 nan 8.360 nan 0.000 0.403 72 F N 0.948 120.950 119.950 0.086 0.000 2.450 72 F HA 0.308 4.834 4.527 -0.000 0.000 0.332 72 F C 0.406 176.248 175.800 0.069 0.000 1.093 72 F CA -0.576 57.467 58.000 0.072 0.000 1.003 72 F CB 1.585 40.630 39.000 0.075 0.000 1.151 72 F HN 0.289 nan 8.300 nan 0.000 0.474 73 E N 4.487 124.843 120.200 0.260 0.000 2.176 73 E HA 0.482 4.831 4.350 -0.000 0.000 0.267 73 E C -1.132 175.559 176.600 0.152 0.000 0.893 73 E CA -0.648 55.850 56.400 0.164 0.000 0.761 73 E CB 1.441 31.208 29.700 0.113 0.000 1.133 73 E HN 0.556 nan 8.360 nan 0.000 0.409 74 I N -0.262 120.388 120.570 0.134 0.000 2.474 74 I HA 0.568 4.738 4.170 -0.000 0.000 0.294 74 I C -0.128 176.048 176.117 0.099 0.000 1.005 74 I CA -1.154 60.217 61.300 0.118 0.000 1.113 74 I CB 1.473 39.555 38.000 0.137 0.000 1.289 74 I HN 0.292 nan 8.210 nan 0.000 0.436 75 K N 4.780 125.233 120.400 0.088 0.000 2.363 75 K HA 0.453 4.772 4.320 -0.000 0.000 0.289 75 K C -0.644 176.007 176.600 0.085 0.000 1.063 75 K CA -0.179 56.153 56.287 0.075 0.000 0.967 75 K CB 0.688 33.224 32.500 0.061 0.000 0.987 75 K HN 0.606 nan 8.250 nan 0.000 0.473 76 V N 2.034 121.994 119.914 0.076 0.000 2.340 76 V HA 0.617 4.737 4.120 -0.000 0.000 0.277 76 V C 0.290 176.418 176.094 0.057 0.000 1.017 76 V CA 0.658 63.004 62.300 0.077 0.000 0.820 76 V CB 0.141 32.007 31.823 0.072 0.000 1.028 76 V HN 1.722 nan 8.190 nan 0.000 0.436 77 K N 3.477 123.911 120.400 0.057 0.000 3.372 77 K HA 0.027 4.347 4.320 -0.000 0.000 0.272 77 K C 1.901 178.523 176.600 0.037 0.000 1.037 77 K CA 1.824 58.137 56.287 0.044 0.000 0.777 77 K CB -2.349 30.174 32.500 0.037 0.000 1.347 77 K HN 2.745 nan 8.250 nan 0.000 0.460 78 G N -0.584 108.238 108.800 0.037 0.000 5.353 78 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.283 78 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.283 78 G C 0.511 175.431 174.900 0.034 0.000 1.457 78 G CA 1.073 46.193 45.100 0.032 0.000 0.951 78 G HN 2.219 nan 8.290 nan 0.000 0.731 79 Q N 2.048 121.868 119.800 0.033 0.000 2.395 79 Q HA 0.449 4.789 4.340 -0.000 0.000 0.271 79 Q C -1.101 174.925 176.000 0.042 0.000 1.026 79 Q CA 0.337 56.160 55.803 0.034 0.000 0.900 79 Q CB 0.748 29.504 28.738 0.029 0.000 1.266 79 Q HN 0.477 nan 8.270 nan 0.000 0.430 80 D N 2.365 122.792 120.400 0.044 0.000 2.210 80 D HA 0.383 5.023 4.640 -0.000 0.000 0.249 80 D C -0.186 176.148 176.300 0.056 0.000 1.078 80 D CA -0.049 53.983 54.000 0.055 0.000 0.875 80 D CB 1.145 41.979 40.800 0.056 0.000 1.175 80 D HN 0.476 nan 8.370 nan 0.000 0.440 81 M N 0.979 120.619 119.600 0.067 0.000 2.716 81 M HA 0.298 4.778 4.480 -0.000 0.000 0.307 81 M C -0.794 175.557 176.300 0.085 0.000 1.223 81 M CA -1.205 54.134 55.300 0.065 0.000 0.871 81 M CB 2.174 34.808 32.600 0.057 0.000 1.739 81 M HN 0.034 nan 8.290 nan 0.000 0.475 82 L N 1.438 122.709 121.223 0.080 0.000 2.283 82 L HA 0.269 4.609 4.340 -0.000 0.000 0.287 82 L C 0.203 177.146 176.870 0.122 0.000 1.073 82 L CA 0.456 55.356 54.840 0.100 0.000 0.822 82 L CB 0.867 42.975 42.059 0.081 0.000 1.186 82 L HN 0.703 nan 8.230 nan 0.000 0.436 83 S N 2.313 118.114 115.700 0.169 0.000 2.572 83 S HA -0.029 4.440 4.470 -0.000 0.000 0.279 83 S C 0.977 175.694 174.600 0.195 0.000 1.341 83 S CA -0.245 58.069 58.200 0.191 0.000 1.043 83 S CB 0.446 63.801 63.200 0.258 0.000 0.887 83 S HN 0.731 nan 8.310 nan 0.000 0.516 84 D N 2.567 123.073 120.400 0.177 0.000 2.363 84 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 84 D C 0.336 176.783 176.300 0.245 0.000 1.020 84 D CA 0.417 54.535 54.000 0.197 0.000 0.892 84 D CB -0.125 40.767 40.800 0.153 0.000 0.900 84 D HN 0.595 nan 8.370 nan 0.000 0.531 85 A N 0.277 123.259 122.820 0.271 0.000 2.294 85 A HA 0.696 5.016 4.320 -0.000 0.000 0.316 85 A C -0.011 177.804 177.584 0.385 0.000 1.359 85 A CA -0.399 51.827 52.037 0.315 0.000 0.956 85 A CB 0.468 19.651 19.000 0.305 0.000 1.155 85 A HN 0.236 nan 8.150 nan 0.000 0.544 86 A N 2.309 125.304 122.820 0.291 0.000 2.325 86 A HA 0.706 5.026 4.320 -0.000 0.000 0.333 86 A C -0.732 176.964 177.584 0.186 0.000 1.155 86 A CA -0.516 51.642 52.037 0.201 0.000 0.814 86 A CB 0.807 19.940 19.000 0.221 0.000 1.206 86 A HN 1.138 nan 8.150 nan 0.000 0.482 87 L N 2.203 123.469 121.223 0.071 0.000 2.280 87 L HA 0.556 4.896 4.340 -0.000 0.000 0.287 87 L C -0.186 176.753 176.870 0.115 0.000 1.023 87 L CA -0.187 54.714 54.840 0.102 0.000 0.819 87 L CB 0.964 43.050 42.059 0.045 0.000 1.212 87 L HN 0.765 nan 8.230 nan 0.000 0.420 88 M N 6.117 125.782 119.600 0.109 0.000 2.080 88 M HA 0.420 4.900 4.480 -0.000 0.000 0.350 88 M C -1.393 174.980 176.300 0.122 0.000 1.143 88 M CA -0.537 54.801 55.300 0.063 0.000 1.064 88 M CB 0.582 33.180 32.600 -0.003 0.000 1.429 88 M HN 0.366 nan 8.290 nan 0.000 0.418 89 V N 6.860 126.875 119.914 0.168 0.000 2.333 89 V HA 0.307 4.427 4.120 -0.000 0.000 0.274 89 V C 0.228 176.410 176.094 0.146 0.000 1.028 89 V CA -0.660 61.745 62.300 0.176 0.000 0.851 89 V CB 0.676 32.677 31.823 0.297 0.000 1.000 89 V HN 0.791 nan 8.190 nan 0.000 0.456 90 L N 4.510 125.819 121.223 0.144 0.000 2.417 90 L HA 0.333 4.672 4.340 -0.000 0.000 0.268 90 L C 1.608 178.528 176.870 0.082 0.000 1.158 90 L CA -0.545 54.348 54.840 0.090 0.000 0.819 90 L CB 0.492 42.643 42.059 0.153 0.000 1.112 90 L HN 0.685 nan 8.230 nan 0.000 0.458 91 H N 1.427 120.590 119.070 0.155 0.000 2.276 91 H HA 0.000 4.556 4.556 -0.000 0.000 0.301 91 H C 0.391 175.777 175.328 0.098 0.000 1.073 91 H CA 0.781 56.895 56.048 0.110 0.000 1.311 91 H CB 0.056 29.860 29.762 0.070 0.000 1.379 91 H HN 0.327 nan 8.280 nan 0.000 0.494 92 R N -0.346 120.282 120.500 0.213 0.000 2.589 92 R HA 0.686 5.026 4.340 -0.000 0.000 0.293 92 R C 0.239 176.616 176.300 0.127 0.000 0.963 92 R CA -0.246 55.940 56.100 0.144 0.000 0.905 92 R CB 1.682 32.053 30.300 0.118 0.000 1.144 92 R HN 0.695 nan 8.270 nan 0.000 0.459 93 G N 0.751 109.619 108.800 0.113 0.000 2.387 93 G HA2 0.203 4.163 3.960 -0.000 0.000 0.294 93 G HA3 0.203 4.163 3.960 -0.000 0.000 0.294 93 G C -1.681 173.280 174.900 0.102 0.000 1.509 93 G CA -1.066 44.104 45.100 0.117 0.000 0.806 93 G HN 0.504 nan 8.290 nan 0.000 0.546 94 N N 1.353 120.115 118.700 0.103 0.000 2.405 94 N HA 0.468 5.208 4.740 -0.000 0.000 0.260 94 N C 0.775 176.333 175.510 0.080 0.000 1.152 94 N CA 0.314 53.414 53.050 0.084 0.000 0.948 94 N CB 1.374 39.908 38.487 0.078 0.000 1.111 94 N HN 1.002 nan 8.380 nan 0.000 0.485 95 K N 1.054 121.489 120.400 0.059 0.000 2.561 95 K HA 0.188 4.508 4.320 -0.000 0.000 0.280 95 K C 0.593 177.207 176.600 0.023 0.000 0.975 95 K CA -0.067 56.244 56.287 0.039 0.000 1.024 95 K CB -0.228 32.299 32.500 0.045 0.000 0.883 95 K HN 0.486 nan 8.250 nan 0.000 0.496 96 V N -2.594 117.311 119.914 -0.015 0.000 3.096 96 V HA 0.931 5.051 4.120 -0.000 0.000 0.319 96 V C 0.586 176.685 176.094 0.009 0.000 1.103 96 V CA -0.865 61.419 62.300 -0.027 0.000 1.016 96 V CB 1.420 33.159 31.823 -0.140 0.000 1.090 96 V HN 1.267 nan 8.190 nan 0.000 0.449 97 R N 0.946 121.460 120.500 0.023 0.000 2.351 97 R HA 0.236 4.576 4.340 -0.000 0.000 0.318 97 R C 0.103 176.452 176.300 0.082 0.000 1.055 97 R CA 0.164 56.294 56.100 0.051 0.000 0.968 97 R CB -0.571 29.759 30.300 0.050 0.000 0.974 97 R HN 1.005 nan 8.270 nan 0.000 0.439 98 D N 3.144 123.606 120.400 0.103 0.000 2.426 98 D HA -0.042 4.597 4.640 -0.000 0.000 0.261 98 D C 0.780 177.181 176.300 0.167 0.000 1.245 98 D CA 0.250 54.338 54.000 0.147 0.000 0.917 98 D CB 0.320 41.182 40.800 0.103 0.000 1.123 98 D HN 0.659 nan 8.370 nan 0.000 0.508 99 I N 0.771 121.479 120.570 0.231 0.000 4.009 99 I HA 0.092 4.262 4.170 -0.000 0.000 0.331 99 I C 1.561 177.919 176.117 0.402 0.000 1.462 99 I CA -0.456 61.044 61.300 0.334 0.000 1.117 99 I CB 0.101 38.286 38.000 0.308 0.000 1.091 99 I HN 0.145 nan 8.210 nan 0.000 0.410 100 T N 0.034 114.768 114.554 0.300 0.000 2.803 100 T HA -0.223 4.126 4.350 -0.000 0.000 0.269 100 T C 1.727 176.564 174.700 0.228 0.000 1.052 100 T CA 1.856 64.122 62.100 0.277 0.000 1.136 100 T CB -0.533 68.388 68.868 0.089 0.000 0.864 100 T HN 0.701 nan 8.240 nan 0.000 0.467 101 K N 0.677 121.106 120.400 0.048 0.000 2.515 101 K HA -0.109 4.211 4.320 -0.000 0.000 0.196 101 K C 1.454 177.968 176.600 -0.143 0.000 1.038 101 K CA 1.086 57.315 56.287 -0.096 0.000 0.967 101 K CB -0.345 32.020 32.500 -0.225 0.000 0.780 101 K HN 0.452 nan 8.250 nan 0.000 0.483 102 H N -0.548 118.625 119.070 0.172 0.000 2.529 102 H HA 0.190 4.745 4.556 -0.001 0.000 0.277 102 H C -0.307 175.066 175.328 0.074 0.000 1.004 102 H CA -0.093 56.011 56.048 0.093 0.000 1.167 102 H CB -0.052 29.718 29.762 0.013 0.000 1.445 102 H HN 0.081 nan 8.280 nan 0.000 0.554 103 F N 0.670 120.724 119.950 0.173 0.000 2.410 103 F HA 0.444 4.971 4.527 -0.000 0.000 0.324 103 F C 1.008 176.880 175.800 0.120 0.000 1.093 103 F CA -0.513 57.597 58.000 0.184 0.000 1.028 103 F CB 1.130 40.194 39.000 0.108 0.000 1.309 103 F HN -0.201 nan 8.300 nan 0.000 0.499 104 R N -0.164 120.521 120.500 0.309 0.000 2.885 104 R HA 0.287 4.627 4.340 -0.000 0.000 0.260 104 R C -0.882 175.447 176.300 0.049 0.000 1.107 104 R CA -0.768 55.365 56.100 0.056 0.000 0.978 104 R CB 1.204 31.363 30.300 -0.235 0.000 1.227 104 R HN 0.492 nan 8.270 nan 0.000 0.473 105 D N 0.749 121.126 120.400 -0.039 0.000 2.398 105 D HA 0.073 4.713 4.640 -0.000 0.000 0.210 105 D C -0.183 176.076 176.300 -0.068 0.000 1.094 105 D CA 0.681 54.657 54.000 -0.040 0.000 0.839 105 D CB 0.895 41.667 40.800 -0.047 0.000 0.963 105 D HN 0.551 nan 8.370 nan 0.000 0.506 106 T N -3.168 111.327 114.554 -0.099 0.000 2.868 106 T HA 0.543 4.893 4.350 -0.000 0.000 0.306 106 T C -0.032 174.587 174.700 -0.136 0.000 1.224 106 T CA -0.945 61.078 62.100 -0.128 0.000 1.012 106 T CB 2.048 70.834 68.868 -0.136 0.000 1.221 106 T HN -0.145 nan 8.240 nan 0.000 0.499 107 A N 1.284 123.992 122.820 -0.187 0.000 3.004 107 A HA 0.312 4.632 4.320 -0.000 0.000 0.252 107 A C 1.957 179.455 177.584 -0.143 0.000 1.802 107 A CA -0.207 51.715 52.037 -0.192 0.000 1.424 107 A CB -0.925 17.884 19.000 -0.319 0.000 1.005 107 A HN 0.753 nan 8.150 nan 0.000 0.631 108 R N 0.362 120.776 120.500 -0.144 0.000 2.276 108 R HA -0.104 4.236 4.340 -0.000 0.000 0.243 108 R C 1.213 177.470 176.300 -0.071 0.000 1.161 108 R CA 1.321 57.316 56.100 -0.175 0.000 1.007 108 R CB -1.075 28.973 30.300 -0.419 0.000 0.867 108 R HN 0.822 nan 8.270 nan 0.000 0.472 109 M N 0.273 119.866 119.600 -0.012 0.000 2.231 109 M HA 0.133 4.613 4.480 -0.000 0.000 0.299 109 M C 0.604 176.920 176.300 0.027 0.000 1.076 109 M CA 1.425 56.729 55.300 0.007 0.000 1.152 109 M CB 0.071 32.547 32.600 -0.206 0.000 1.414 109 M HN 0.249 nan 8.290 nan 0.000 0.439 110 K N 2.605 123.051 120.400 0.077 0.000 2.640 110 K HA 0.295 4.615 4.320 -0.000 0.000 0.245 110 K C -0.440 176.233 176.600 0.123 0.000 0.962 110 K CA -0.763 55.574 56.287 0.082 0.000 0.896 110 K CB 1.075 33.609 32.500 0.057 0.000 1.147 110 K HN 0.740 nan 8.250 nan 0.000 0.445 111 K N 0.593 121.082 120.400 0.149 0.000 2.539 111 K HA -0.004 4.316 4.320 -0.000 0.000 0.271 111 K C 1.279 177.951 176.600 0.121 0.000 1.004 111 K CA 2.544 58.929 56.287 0.163 0.000 1.117 111 K CB -0.218 32.360 32.500 0.131 0.000 0.815 111 K HN 1.608 nan 8.250 nan 0.000 0.481 112 G N 2.159 111.033 108.800 0.124 0.000 2.199 112 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.254 112 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.254 112 G C 0.155 175.104 174.900 0.083 0.000 0.982 112 G CA 0.513 45.665 45.100 0.087 0.000 0.632 112 G HN 0.950 nan 8.290 nan 0.000 0.529 113 T N -0.310 114.306 114.554 0.103 0.000 2.904 113 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 113 T C -2.236 172.507 174.700 0.071 0.000 1.018 113 T CA -1.415 60.733 62.100 0.081 0.000 1.075 113 T CB 1.872 70.791 68.868 0.085 0.000 0.986 113 T HN 0.058 nan 8.240 nan 0.000 0.523 114 P HA 0.222 nan 4.420 nan 0.000 0.263 114 P C -1.055 176.233 177.300 -0.021 0.000 1.175 114 P CA -0.119 62.984 63.100 0.005 0.000 0.761 114 P CB 0.372 32.066 31.700 -0.010 0.000 0.794 115 V N 4.740 124.621 119.914 -0.056 0.000 2.623 115 V HA 0.308 4.428 4.120 -0.000 0.000 0.304 115 V C -0.151 175.813 176.094 -0.216 0.000 1.054 115 V CA -0.602 61.613 62.300 -0.142 0.000 0.882 115 V CB 2.467 34.192 31.823 -0.163 0.000 1.002 115 V HN 0.161 nan 8.190 nan 0.000 0.424 116 V N 3.398 123.130 119.914 -0.303 0.000 2.448 116 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 116 V C 0.599 176.322 176.094 -0.619 0.000 1.025 116 V CA -0.197 61.867 62.300 -0.393 0.000 0.859 116 V CB 2.007 33.653 31.823 -0.294 0.000 0.988 116 V HN 0.980 nan 8.190 nan 0.000 0.431 117 G N 3.539 111.680 108.800 -1.098 0.000 2.379 117 G HA2 0.602 4.562 3.960 -0.000 0.000 0.327 117 G HA3 0.602 4.562 3.960 -0.000 0.000 0.327 117 G C -1.090 173.216 174.900 -0.989 0.000 1.145 117 G CA -0.421 43.800 45.100 -1.464 0.000 0.905 117 G HN 0.546 nan 8.290 nan 0.000 0.466 118 V N 2.431 122.009 119.914 -0.560 0.000 2.384 118 V HA 0.502 4.621 4.120 -0.000 0.000 0.287 118 V C -0.042 175.902 176.094 -0.250 0.000 1.020 118 V CA -0.545 61.546 62.300 -0.349 0.000 0.850 118 V CB 1.187 32.872 31.823 -0.230 0.000 0.987 118 V HN 0.541 nan 8.190 nan 0.000 0.436 119 V N 3.716 123.481 119.914 -0.248 0.000 3.046 119 V HA 0.699 4.819 4.120 -0.000 0.000 0.316 119 V C -0.477 175.545 176.094 -0.120 0.000 1.104 119 V CA -0.776 61.404 62.300 -0.200 0.000 1.006 119 V CB 2.299 33.894 31.823 -0.381 0.000 1.058 119 V HN 0.970 nan 8.190 nan 0.000 0.440 120 N N 1.945 120.604 118.700 -0.067 0.000 3.507 120 N HA 0.279 5.019 4.740 -0.000 0.000 0.212 120 N C -1.390 174.112 175.510 -0.014 0.000 1.340 120 N CA -0.319 52.708 53.050 -0.037 0.000 0.844 120 N CB 0.658 39.127 38.487 -0.030 0.000 1.647 120 N HN 0.935 nan 8.380 nan 0.000 0.694 121 N N 0.702 119.402 118.700 -0.000 0.000 3.204 121 N HA 0.563 5.303 4.740 -0.000 0.000 0.285 121 N C 0.132 175.649 175.510 0.012 0.000 1.536 121 N CA -0.387 52.669 53.050 0.010 0.000 0.832 121 N CB 0.414 38.923 38.487 0.037 0.000 1.645 121 N HN 0.136 nan 8.380 nan 0.000 0.586 122 A N -1.186 121.639 122.820 0.008 0.000 2.209 122 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 122 A C 1.228 178.824 177.584 0.020 0.000 1.158 122 A CA 1.554 53.595 52.037 0.007 0.000 0.742 122 A CB -0.957 18.041 19.000 -0.003 0.000 0.790 122 A HN 0.776 nan 8.150 nan 0.000 0.472 123 D N -0.749 119.674 120.400 0.038 0.000 2.259 123 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 123 D C 1.298 177.634 176.300 0.060 0.000 0.961 123 D CA 1.888 55.918 54.000 0.051 0.000 0.878 123 D CB 0.271 41.115 40.800 0.074 0.000 1.009 123 D HN 0.438 nan 8.370 nan 0.000 0.490 124 V N -3.489 116.467 119.914 0.071 0.000 3.329 124 V HA 0.654 4.774 4.120 -0.000 0.000 0.317 124 V C 1.038 177.151 176.094 0.033 0.000 1.495 124 V CA 0.209 62.549 62.300 0.066 0.000 1.105 124 V CB -0.000 31.894 31.823 0.119 0.000 0.985 124 V HN 0.293 nan 8.190 nan 0.000 0.475 125 G N 2.161 110.973 108.800 0.019 0.000 2.574 125 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.286 125 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.286 125 G C -0.012 174.878 174.900 -0.016 0.000 1.212 125 G CA 0.419 45.520 45.100 0.001 0.000 0.979 125 G HN 0.736 nan 8.290 nan 0.000 0.557 126 R N 0.085 120.571 120.500 -0.024 0.000 2.297 126 R HA 0.686 5.025 4.340 -0.000 0.000 0.308 126 R C 0.004 176.271 176.300 -0.055 0.000 1.029 126 R CA -0.295 55.778 56.100 -0.045 0.000 0.929 126 R CB 1.377 31.653 30.300 -0.040 0.000 1.046 126 R HN 0.776 nan 8.270 nan 0.000 0.461 127 L N 2.495 123.663 121.223 -0.092 0.000 2.540 127 L HA 0.574 4.914 4.340 -0.000 0.000 0.256 127 L C -1.692 175.085 176.870 -0.155 0.000 1.001 127 L CA -0.909 53.873 54.840 -0.097 0.000 0.843 127 L CB 2.314 44.324 42.059 -0.083 0.000 1.436 127 L HN 0.451 nan 8.230 nan 0.000 0.410 128 I N 3.214 123.705 120.570 -0.131 0.000 2.582 128 I HA 0.429 4.598 4.170 -0.000 0.000 0.292 128 I C -0.979 175.068 176.117 -0.117 0.000 1.066 128 I CA -0.338 60.836 61.300 -0.210 0.000 1.053 128 I CB 1.780 39.673 38.000 -0.178 0.000 1.241 128 I HN 0.541 nan 8.210 nan 0.000 0.421 129 F N 3.372 123.231 119.950 -0.152 0.000 2.532 129 F HA 0.820 5.346 4.527 -0.000 0.000 0.321 129 F C -0.046 175.693 175.800 -0.103 0.000 1.089 129 F CA -0.998 56.945 58.000 -0.095 0.000 0.926 129 F CB 1.473 40.446 39.000 -0.045 0.000 1.168 129 F HN 0.419 nan 8.300 nan 0.000 0.459 130 S N 1.511 117.304 115.700 0.155 0.000 2.607 130 S HA 1.046 5.516 4.470 -0.000 0.000 0.303 130 S C -0.403 174.274 174.600 0.129 0.000 1.086 130 S CA -0.218 58.018 58.200 0.059 0.000 0.995 130 S CB 1.577 64.777 63.200 -0.000 0.000 1.084 130 S HN 1.743 nan 8.310 nan 0.000 0.507 131 G N 0.314 109.157 108.800 0.071 0.000 2.427 131 G HA2 0.476 4.436 3.960 -0.000 0.000 0.306 131 G HA3 0.476 4.436 3.960 -0.000 0.000 0.306 131 G C -2.134 172.799 174.900 0.055 0.000 1.280 131 G CA -0.844 44.305 45.100 0.083 0.000 0.837 131 G HN 0.726 nan 8.290 nan 0.000 0.482 132 E N -0.246 119.997 120.200 0.072 0.000 2.191 132 E HA 0.574 4.924 4.350 -0.000 0.000 0.274 132 E C 0.092 176.756 176.600 0.107 0.000 0.948 132 E CA -0.652 55.792 56.400 0.074 0.000 0.802 132 E CB 2.187 31.922 29.700 0.059 0.000 1.137 132 E HN 0.730 nan 8.360 nan 0.000 0.397 133 A N 3.702 126.617 122.820 0.159 0.000 2.450 133 A HA 0.190 4.510 4.320 -0.000 0.000 0.255 133 A C 0.286 177.978 177.584 0.180 0.000 1.096 133 A CA -0.020 52.184 52.037 0.278 0.000 0.778 133 A CB 0.130 19.471 19.000 0.569 0.000 1.031 133 A HN 0.681 nan 8.150 nan 0.000 0.494 134 L N 1.507 122.729 121.223 -0.002 0.000 2.497 134 L HA 0.312 4.651 4.340 -0.000 0.000 0.192 134 L C 1.462 178.461 176.870 0.214 0.000 1.323 134 L CA 0.773 55.625 54.840 0.020 0.000 2.901 134 L CB -0.243 41.731 42.059 -0.141 0.000 2.761 134 L HN 0.893 nan 8.230 nan 0.000 1.096 135 T N -4.049 110.625 114.554 0.200 0.000 2.645 135 T HA 0.334 4.684 4.350 -0.000 0.000 0.273 135 T C -1.148 173.878 174.700 0.543 0.000 0.960 135 T CA -0.487 61.844 62.100 0.386 0.000 1.051 135 T CB 1.297 70.303 68.868 0.231 0.000 1.366 135 T HN 0.101 nan 8.240 nan 0.000 0.536 136 Y N 0.912 121.412 120.300 0.334 0.000 2.354 136 Y HA 0.642 5.192 4.550 -0.000 0.000 0.322 136 Y C -0.422 175.605 175.900 0.212 0.000 1.253 136 Y CA -0.964 57.324 58.100 0.313 0.000 1.272 136 Y CB 0.964 39.542 38.460 0.195 0.000 1.255 136 Y HN 0.418 nan 8.280 nan 0.000 0.500 137 K N 4.261 124.227 120.400 -0.723 0.000 2.637 137 K HA 0.155 4.475 4.320 -0.000 0.000 0.248 137 K C -0.376 175.841 176.600 -0.638 0.000 0.971 137 K CA -0.465 55.562 56.287 -0.435 0.000 0.858 137 K CB 1.658 34.060 32.500 -0.163 0.000 1.170 137 K HN 0.750 nan 8.250 nan 0.000 0.443 138 D N 1.573 121.782 120.400 -0.318 0.000 2.092 138 D HA -0.058 4.582 4.640 -0.000 0.000 0.193 138 D C 0.529 176.764 176.300 -0.107 0.000 0.994 138 D CA 1.366 55.292 54.000 -0.124 0.000 0.828 138 D CB 0.501 41.319 40.800 0.029 0.000 0.963 138 D HN 0.443 nan 8.370 nan 0.000 0.450 139 I N 0.493 121.006 120.570 -0.095 0.000 2.569 139 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 139 I C -0.911 175.136 176.117 -0.116 0.000 1.088 139 I CA -0.697 60.553 61.300 -0.084 0.000 1.047 139 I CB 2.997 40.970 38.000 -0.046 0.000 1.237 139 I HN -0.337 nan 8.210 nan 0.000 0.421 140 V N 6.332 126.153 119.914 -0.155 0.000 2.715 140 V HA 0.469 4.589 4.120 -0.000 0.000 0.310 140 V C -0.291 175.682 176.094 -0.201 0.000 1.054 140 V CA -0.776 61.388 62.300 -0.227 0.000 0.928 140 V CB 2.452 34.029 31.823 -0.410 0.000 1.007 140 V HN 0.382 nan 8.190 nan 0.000 0.437 141 V N 5.201 124.998 119.914 -0.196 0.000 2.313 141 V HA 0.393 4.512 4.120 -0.000 0.000 0.278 141 V C 0.020 176.006 176.094 -0.180 0.000 1.017 141 V CA -0.386 61.822 62.300 -0.154 0.000 0.823 141 V CB 1.032 32.792 31.823 -0.105 0.000 1.010 141 V HN 0.613 nan 8.190 nan 0.000 0.443 142 L N 4.329 125.441 121.223 -0.185 0.000 2.453 142 L HA 0.296 4.635 4.340 -0.000 0.000 0.261 142 L C 1.896 178.690 176.870 -0.126 0.000 1.179 142 L CA -0.290 54.439 54.840 -0.184 0.000 0.813 142 L CB 0.344 42.286 42.059 -0.195 0.000 1.110 142 L HN 0.677 nan 8.230 nan 0.000 0.466 143 M N 1.893 121.425 119.600 -0.112 0.000 2.151 143 M HA -0.268 4.211 4.480 -0.000 0.000 0.256 143 M C 1.686 177.947 176.300 -0.065 0.000 1.072 143 M CA 2.593 57.846 55.300 -0.079 0.000 1.090 143 M CB -0.388 32.171 32.600 -0.069 0.000 1.294 143 M HN 0.924 nan 8.290 nan 0.000 0.415 144 D N -1.147 119.214 120.400 -0.065 0.000 2.411 144 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 144 D C 1.366 177.639 176.300 -0.045 0.000 0.988 144 D CA 1.248 55.219 54.000 -0.048 0.000 0.938 144 D CB -0.798 39.976 40.800 -0.043 0.000 0.883 144 D HN 0.794 nan 8.370 nan 0.000 0.525 145 G N 0.185 108.952 108.800 -0.055 0.000 2.176 145 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 145 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 145 G C 0.083 174.954 174.900 -0.049 0.000 0.979 145 G CA 0.327 45.398 45.100 -0.048 0.000 0.641 145 G HN 0.577 nan 8.290 nan 0.000 0.530 146 D N 0.109 120.475 120.400 -0.057 0.000 2.414 146 D HA 0.608 5.248 4.640 -0.000 0.000 0.259 146 D C -0.052 176.205 176.300 -0.071 0.000 1.269 146 D CA 0.901 54.870 54.000 -0.053 0.000 1.028 146 D CB 0.928 41.696 40.800 -0.053 0.000 1.093 146 D HN 0.079 nan 8.370 nan 0.000 0.545 147 T N 0.955 115.472 114.554 -0.062 0.000 3.105 147 T HA 0.343 4.692 4.350 -0.000 0.000 0.321 147 T C -0.483 174.182 174.700 -0.058 0.000 1.135 147 T CA -0.582 61.475 62.100 -0.072 0.000 1.053 147 T CB 1.111 69.947 68.868 -0.053 0.000 1.133 147 T HN 0.241 nan 8.240 nan 0.000 0.463 148 M N 4.858 124.409 119.600 -0.081 0.000 2.436 148 M HA 0.504 4.984 4.480 -0.000 0.000 0.331 148 M C -2.477 173.801 176.300 -0.036 0.000 1.135 148 M CA -2.173 53.099 55.300 -0.048 0.000 0.987 148 M CB 2.385 34.944 32.600 -0.069 0.000 1.687 148 M HN 0.281 nan 8.290 nan 0.000 0.445 149 P HA 0.223 nan 4.420 nan 0.000 0.283 149 P C 0.079 177.407 177.300 0.047 0.000 1.278 149 P CA -0.154 62.962 63.100 0.026 0.000 0.834 149 P CB 0.667 32.404 31.700 0.062 0.000 1.150 150 G N 0.810 109.641 108.800 0.051 0.000 2.142 150 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.255 150 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.255 150 G C -0.142 174.835 174.900 0.128 0.000 0.803 150 G CA 0.246 45.418 45.100 0.120 0.000 1.195 150 G HN 0.392 nan 8.290 nan 0.000 0.366 151 L N -0.002 121.192 121.223 -0.049 0.000 2.331 151 L HA 0.842 5.181 4.340 -0.000 0.000 0.268 151 L C -0.073 176.925 176.870 0.213 0.000 1.015 151 L CA -1.355 53.561 54.840 0.127 0.000 0.807 151 L CB 1.690 43.808 42.059 0.099 0.000 1.293 151 L HN 0.233 nan 8.230 nan 0.000 0.451 152 F N 1.148 121.216 119.950 0.197 0.000 2.507 152 F HA 0.715 5.241 4.527 -0.001 0.000 0.328 152 F C -0.100 175.775 175.800 0.125 0.000 1.136 152 F CA -1.067 57.075 58.000 0.237 0.000 0.930 152 F CB 1.126 40.328 39.000 0.337 0.000 1.166 152 F HN 0.443 nan 8.300 nan 0.000 0.436 153 A N 5.596 128.093 122.820 -0.537 0.000 2.322 153 A HA 0.698 5.018 4.320 -0.000 0.000 0.269 153 A C -1.719 175.273 177.584 -0.987 0.000 1.094 153 A CA -0.079 51.417 52.037 -0.900 0.000 0.807 153 A CB 0.198 18.866 19.000 -0.554 0.000 1.047 153 A HN 1.044 nan 8.150 nan 0.000 0.487 154 Y N -2.459 117.444 120.300 -0.661 0.000 2.620 154 Y HA 0.532 5.082 4.550 -0.000 0.000 0.331 154 Y C -0.668 175.071 175.900 -0.267 0.000 1.173 154 Y CA -1.348 56.497 58.100 -0.425 0.000 1.076 154 Y CB 0.639 38.874 38.460 -0.374 0.000 1.336 154 Y HN 0.321 nan 8.280 nan 0.000 0.459 155 K N 1.345 121.767 120.400 0.035 0.000 2.273 155 K HA 0.893 5.212 4.320 -0.000 0.000 0.287 155 K C -0.393 176.264 176.600 0.096 0.000 1.089 155 K CA 0.211 56.504 56.287 0.011 0.000 0.909 155 K CB 0.172 32.674 32.500 0.004 0.000 1.123 155 K HN 1.154 nan 8.250 nan 0.000 0.473 156 A N 1.084 123.948 122.820 0.072 0.000 2.605 156 A HA 0.751 5.071 4.320 -0.000 0.000 0.294 156 A C -1.001 176.528 177.584 -0.091 0.000 1.062 156 A CA -0.571 51.506 52.037 0.067 0.000 0.682 156 A CB 1.513 20.653 19.000 0.234 0.000 1.278 156 A HN 0.854 nan 8.150 nan 0.000 0.410 157 A N 1.708 124.464 122.820 -0.108 0.000 2.527 157 A HA 0.602 4.922 4.320 -0.000 0.000 0.313 157 A C 0.604 178.020 177.584 -0.280 0.000 1.410 157 A CA 0.526 52.478 52.037 -0.142 0.000 1.060 157 A CB -1.081 17.889 19.000 -0.051 0.000 1.137 157 A HN 1.714 nan 8.150 nan 0.000 0.542 158 T N 0.536 114.869 114.554 -0.368 0.000 2.952 158 T HA 0.842 5.191 4.350 -0.000 0.000 0.286 158 T C -0.014 174.332 174.700 -0.590 0.000 1.024 158 T CA -0.863 60.923 62.100 -0.524 0.000 1.029 158 T CB 1.479 70.105 68.868 -0.403 0.000 1.094 158 T HN 0.680 nan 8.240 nan 0.000 0.515 159 R N -0.456 119.369 120.500 -1.125 0.000 2.831 159 R HA 0.703 5.043 4.340 -0.000 0.000 0.266 159 R C -0.925 175.050 176.300 -0.542 0.000 1.051 159 R CA -1.249 54.392 56.100 -0.765 0.000 0.943 159 R CB 1.766 31.609 30.300 -0.763 0.000 1.228 159 R HN 0.861 nan 8.270 nan 0.000 0.467 160 A N 0.197 122.870 122.820 -0.244 0.000 2.450 160 A HA 0.485 4.805 4.320 -0.000 0.000 0.255 160 A C 1.063 178.646 177.584 -0.003 0.000 1.096 160 A CA 0.988 52.982 52.037 -0.071 0.000 0.778 160 A CB -0.211 18.765 19.000 -0.039 0.000 1.031 160 A HN 0.970 nan 8.150 nan 0.000 0.494 161 G N 0.400 109.269 108.800 0.114 0.000 2.231 161 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.206 161 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.206 161 G C 0.625 175.730 174.900 0.342 0.000 0.996 161 G CA 0.519 45.724 45.100 0.175 0.000 0.645 161 G HN 0.629 nan 8.290 nan 0.000 0.498 162 Y N 1.440 121.837 120.300 0.162 0.000 2.516 162 Y HA 0.572 5.122 4.550 -0.000 0.000 0.291 162 Y C 2.289 178.418 175.900 0.382 0.000 1.131 162 Y CA 0.065 58.302 58.100 0.228 0.000 1.281 162 Y CB -0.494 38.055 38.460 0.149 0.000 1.013 162 Y HN 0.547 nan 8.280 nan 0.000 0.554 163 A N -0.060 123.072 122.820 0.521 0.000 2.565 163 A HA 0.376 4.696 4.320 -0.000 0.000 0.237 163 A C 1.668 179.407 177.584 0.257 0.000 1.053 163 A CA 1.086 53.350 52.037 0.379 0.000 0.755 163 A CB -0.728 18.432 19.000 0.267 0.000 0.980 163 A HN 0.895 nan 8.150 nan 0.000 0.506 164 G N 1.312 110.265 108.800 0.254 0.000 2.175 164 G HA2 0.033 3.992 3.960 -0.000 0.000 0.244 164 G HA3 0.033 3.992 3.960 -0.000 0.000 0.244 164 G C 0.771 175.775 174.900 0.173 0.000 0.982 164 G CA 0.382 45.589 45.100 0.178 0.000 0.641 164 G HN 1.981 nan 8.290 nan 0.000 0.527 165 G N 0.208 109.132 108.800 0.206 0.000 2.377 165 G HA2 0.757 4.717 3.960 -0.000 0.000 0.299 165 G HA3 0.757 4.717 3.960 -0.000 0.000 0.299 165 G C 0.418 175.381 174.900 0.105 0.000 1.150 165 G CA 0.674 45.841 45.100 0.111 0.000 0.847 165 G HN 1.460 nan 8.290 nan 0.000 0.501 166 A N 0.935 123.770 122.820 0.024 0.000 2.386 166 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 166 A C -0.121 177.383 177.584 -0.133 0.000 1.082 166 A CA -0.152 51.878 52.037 -0.012 0.000 0.789 166 A CB 0.814 19.787 19.000 -0.045 0.000 1.025 166 A HN 0.907 nan 8.150 nan 0.000 0.490 167 V N 3.270 123.099 119.914 -0.142 0.000 2.483 167 V HA 0.395 4.514 4.120 -0.000 0.000 0.297 167 V C -0.373 175.526 176.094 -0.325 0.000 1.027 167 V CA -0.281 61.865 62.300 -0.256 0.000 0.855 167 V CB 1.142 32.865 31.823 -0.166 0.000 0.995 167 V HN 0.751 nan 8.190 nan 0.000 0.424 168 L N 3.361 124.359 121.223 -0.375 0.000 2.325 168 L HA 1.032 5.372 4.340 -0.000 0.000 0.278 168 L C 0.107 176.735 176.870 -0.402 0.000 1.023 168 L CA -0.631 53.950 54.840 -0.433 0.000 0.811 168 L CB 1.606 43.458 42.059 -0.346 0.000 1.249 168 L HN 0.614 nan 8.230 nan 0.000 0.431 169 A N 1.321 123.807 122.820 -0.557 0.000 2.350 169 A HA 0.841 5.161 4.320 -0.000 0.000 0.318 169 A C -0.126 177.389 177.584 -0.114 0.000 1.132 169 A CA -0.515 51.324 52.037 -0.329 0.000 0.811 169 A CB 1.505 20.267 19.000 -0.396 0.000 1.313 169 A HN 0.750 nan 8.150 nan 0.000 0.454 170 K N 1.375 121.793 120.400 0.029 0.000 2.403 170 K HA 0.451 4.771 4.320 -0.000 0.000 0.235 170 K C -0.382 176.307 176.600 0.148 0.000 1.142 170 K CA 0.035 56.374 56.287 0.086 0.000 1.114 170 K CB -0.221 32.299 32.500 0.032 0.000 1.777 170 K HN 0.811 nan 8.250 nan 0.000 0.424 171 D N 1.501 122.063 120.400 0.270 0.000 2.356 171 D HA 0.310 4.950 4.640 -0.000 0.000 0.272 171 D C 1.330 177.654 176.300 0.041 0.000 1.337 171 D CA 1.883 55.958 54.000 0.125 0.000 0.970 171 D CB -0.090 40.658 40.800 -0.086 0.000 1.092 171 D HN 0.785 nan 8.370 nan 0.000 0.516 172 G N 3.539 112.355 108.800 0.027 0.000 2.629 172 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.313 172 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.313 172 G C 1.086 175.997 174.900 0.019 0.000 1.217 172 G CA 1.120 46.226 45.100 0.011 0.000 0.994 172 G HN 1.152 nan 8.290 nan 0.000 0.549 173 A N -0.125 122.702 122.820 0.011 0.000 1.943 173 A HA 0.535 4.854 4.320 -0.000 0.000 0.213 173 A C 1.570 179.167 177.584 0.023 0.000 1.181 173 A CA 2.035 54.080 52.037 0.013 0.000 0.653 173 A CB -1.037 17.966 19.000 0.005 0.000 0.833 173 A HN 2.119 nan 8.150 nan 0.000 0.451 174 D N -0.421 119.996 120.400 0.029 0.000 2.362 174 D HA 0.483 5.123 4.640 -0.000 0.000 0.242 174 D C 0.091 176.453 176.300 0.102 0.000 1.132 174 D CA 0.658 54.689 54.000 0.052 0.000 0.907 174 D CB 0.249 41.074 40.800 0.041 0.000 1.195 174 D HN 0.312 nan 8.370 nan 0.000 0.429 175 T N -0.327 114.291 114.554 0.106 0.000 2.940 175 T HA 0.740 5.090 4.350 -0.000 0.000 0.288 175 T C -0.447 174.382 174.700 0.215 0.000 1.033 175 T CA -0.300 61.866 62.100 0.110 0.000 1.033 175 T CB 0.830 69.681 68.868 -0.028 0.000 1.079 175 T HN 0.694 nan 8.240 nan 0.000 0.496 176 F N -0.875 119.009 119.950 -0.110 0.000 2.650 176 F HA 0.644 5.171 4.527 -0.001 0.000 0.310 176 F C -1.414 174.238 175.800 -0.247 0.000 1.112 176 F CA -1.613 56.303 58.000 -0.140 0.000 0.986 176 F CB 0.625 39.570 39.000 -0.093 0.000 1.285 176 F HN 0.387 nan 8.300 nan 0.000 0.440 177 I N 3.975 124.252 120.570 -0.488 0.000 2.505 177 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 177 I C 0.853 176.547 176.117 -0.706 0.000 1.104 177 I CA -0.225 60.614 61.300 -0.769 0.000 1.387 177 I CB 1.010 38.271 38.000 -1.231 0.000 1.404 177 I HN 0.720 nan 8.210 nan 0.000 0.528 178 V N 6.079 125.678 119.914 -0.525 0.000 2.323 178 V HA 0.095 4.215 4.120 -0.000 0.000 0.244 178 V C 1.199 177.359 176.094 0.111 0.000 1.041 178 V CA 1.746 63.915 62.300 -0.219 0.000 1.025 178 V CB -0.674 31.052 31.823 -0.160 0.000 0.656 178 V HN 1.066 nan 8.190 nan 0.000 0.451 179 G N -0.911 107.977 108.800 0.147 0.000 2.323 179 G HA2 0.364 4.324 3.960 -0.000 0.000 0.291 179 G HA3 0.364 4.324 3.960 -0.000 0.000 0.291 179 G C -0.631 174.434 174.900 0.276 0.000 1.278 179 G CA -0.044 45.251 45.100 0.325 0.000 0.860 179 G HN 0.245 nan 8.290 nan 0.000 0.504 180 T N -2.098 112.633 114.554 0.294 0.000 2.922 180 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 180 T C -0.024 174.879 174.700 0.338 0.000 1.005 180 T CA -0.401 61.870 62.100 0.286 0.000 1.061 180 T CB 1.668 70.693 68.868 0.262 0.000 1.007 180 T HN 0.818 nan 8.240 nan 0.000 0.502 181 H N 0.841 120.072 119.070 0.268 0.000 2.848 181 H HA 0.417 4.972 4.556 -0.000 0.000 0.317 181 H C 0.548 176.046 175.328 0.284 0.000 1.046 181 H CA 0.227 56.474 56.048 0.331 0.000 1.470 181 H CB 0.662 30.663 29.762 0.398 0.000 1.483 181 H HN 0.611 nan 8.280 nan 0.000 0.548 182 S N 2.911 118.525 115.700 -0.144 0.000 2.891 182 S HA 0.465 4.935 4.470 -0.000 0.000 0.247 182 S C 0.144 174.585 174.600 -0.264 0.000 1.063 182 S CA 0.283 58.436 58.200 -0.079 0.000 0.857 182 S CB 0.448 63.651 63.200 0.005 0.000 0.800 182 S HN 0.786 nan 8.310 nan 0.000 0.540 183 A N 0.189 122.819 122.820 -0.317 0.000 2.437 183 A HA 0.907 5.227 4.320 -0.000 0.000 0.292 183 A C -0.202 177.310 177.584 -0.121 0.000 1.173 183 A CA -0.312 51.587 52.037 -0.230 0.000 0.785 183 A CB 1.327 20.192 19.000 -0.226 0.000 1.351 183 A HN 0.597 nan 8.150 nan 0.000 0.431 184 G N -2.147 106.664 108.800 0.017 0.000 2.547 184 G HA2 0.770 4.730 3.960 -0.000 0.000 0.291 184 G HA3 0.770 4.730 3.960 -0.000 0.000 0.291 184 G C -0.563 174.367 174.900 0.049 0.000 1.471 184 G CA 0.315 45.477 45.100 0.103 0.000 0.798 184 G HN 2.172 nan 8.290 nan 0.000 0.504 185 G N -0.944 107.869 108.800 0.022 0.000 2.361 185 G HA2 0.467 4.427 3.960 -0.000 0.000 0.299 185 G HA3 0.467 4.427 3.960 -0.000 0.000 0.299 185 G C -0.041 174.843 174.900 -0.027 0.000 1.544 185 G CA 0.191 45.286 45.100 -0.007 0.000 0.860 185 G HN 1.601 nan 8.290 nan 0.000 0.610 186 N N -0.734 117.944 118.700 -0.036 0.000 2.693 186 N HA -0.054 4.685 4.740 -0.000 0.000 0.255 186 N C 1.592 177.071 175.510 -0.051 0.000 0.975 186 N CA 3.065 56.092 53.050 -0.039 0.000 0.792 186 N CB -0.634 37.838 38.487 -0.025 0.000 0.931 186 N HN 2.360 nan 8.380 nan 0.000 0.541 187 G N -2.755 106.004 108.800 -0.070 0.000 2.159 187 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.227 187 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.227 187 G C -0.138 174.691 174.900 -0.119 0.000 0.986 187 G CA 0.062 45.115 45.100 -0.077 0.000 0.651 187 G HN 0.919 nan 8.290 nan 0.000 0.523 188 V N 0.286 120.097 119.914 -0.172 0.000 2.686 188 V HA 0.857 4.976 4.120 -0.000 0.000 0.306 188 V C 0.357 176.148 176.094 -0.506 0.000 1.065 188 V CA 0.367 62.451 62.300 -0.359 0.000 0.894 188 V CB 1.761 33.336 31.823 -0.412 0.000 1.004 188 V HN 1.189 nan 8.190 nan 0.000 0.424 189 G N 4.850 113.180 108.800 -0.782 0.000 2.400 189 G HA2 0.655 4.615 3.960 -0.000 0.000 0.333 189 G HA3 0.655 4.615 3.960 -0.000 0.000 0.333 189 G C -1.877 172.149 174.900 -1.458 0.000 1.143 189 G CA -0.453 44.218 45.100 -0.715 0.000 0.914 189 G HN 0.661 nan 8.290 nan 0.000 0.480 190 Y N 0.449 120.471 120.300 -0.462 0.000 2.338 190 Y HA 0.404 4.954 4.550 -0.000 0.000 0.328 190 Y C 0.743 176.634 175.900 -0.015 0.000 0.965 190 Y CA -1.159 56.743 58.100 -0.330 0.000 1.208 190 Y CB 1.518 39.830 38.460 -0.247 0.000 1.132 190 Y HN 0.753 nan 8.280 nan 0.000 0.469 191 C N 0.361 119.894 119.300 0.389 0.000 2.358 191 C HA 0.739 5.199 4.460 -0.000 0.000 0.342 191 C C 0.493 175.689 174.990 0.344 0.000 1.234 191 C CA -0.711 58.576 59.018 0.448 0.000 1.969 191 C CB 0.940 29.029 27.740 0.582 0.000 2.346 191 C HN 0.820 nan 8.230 nan 0.000 0.525 192 S N 2.493 118.358 115.700 0.276 0.000 2.422 192 S HA 0.282 4.751 4.470 -0.000 0.000 0.283 192 S C 0.318 175.081 174.600 0.272 0.000 1.163 192 S CA -0.350 57.997 58.200 0.244 0.000 1.054 192 S CB -0.509 62.816 63.200 0.209 0.000 0.967 192 S HN 0.939 nan 8.310 nan 0.000 0.499 193 C N 4.722 124.198 119.300 0.294 0.000 2.611 193 C HA 0.237 4.697 4.460 -0.000 0.000 0.416 193 C C 0.523 175.624 174.990 0.184 0.000 1.366 193 C CA -0.744 58.442 59.018 0.281 0.000 1.761 193 C CB -1.041 26.897 27.740 0.330 0.000 2.619 193 C HN 0.575 nan 8.230 nan 0.000 0.606 194 V N 4.304 124.329 119.914 0.185 0.000 2.407 194 V HA 0.340 4.459 4.120 -0.000 0.000 0.291 194 V C 0.297 176.401 176.094 0.017 0.000 1.018 194 V CA -0.191 62.109 62.300 0.000 0.000 0.842 194 V CB 1.788 33.602 31.823 -0.016 0.000 0.996 194 V HN 0.976 nan 8.190 nan 0.000 0.426 195 S N 5.394 121.001 115.700 -0.155 0.000 2.533 195 S HA 0.150 4.620 4.470 -0.000 0.000 0.282 195 S C 1.307 175.836 174.600 -0.118 0.000 1.304 195 S CA -0.187 57.959 58.200 -0.091 0.000 1.063 195 S CB 0.659 63.786 63.200 -0.121 0.000 0.881 195 S HN 0.765 nan 8.310 nan 0.000 0.493 196 R N 3.346 123.855 120.500 0.015 0.000 2.081 196 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 196 R C 2.042 178.308 176.300 -0.056 0.000 1.131 196 R CA 2.097 58.209 56.100 0.019 0.000 0.960 196 R CB -1.037 29.324 30.300 0.102 0.000 0.856 196 R HN 0.780 nan 8.270 nan 0.000 0.436 197 S N 0.523 116.195 115.700 -0.047 0.000 2.359 197 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 197 S C 2.524 177.094 174.600 -0.051 0.000 1.039 197 S CA 2.337 60.510 58.200 -0.045 0.000 1.042 197 S CB -0.580 62.600 63.200 -0.033 0.000 0.915 197 S HN 0.574 nan 8.310 nan 0.000 0.439 198 M N 0.852 120.403 119.600 -0.081 0.000 2.267 198 M HA 0.118 4.598 4.480 -0.000 0.000 0.263 198 M C 2.199 178.516 176.300 0.029 0.000 1.063 198 M CA 1.586 56.858 55.300 -0.048 0.000 1.090 198 M CB -1.651 30.795 32.600 -0.256 0.000 1.392 198 M HN 0.374 nan 8.290 nan 0.000 0.422 199 L N -0.715 120.460 121.223 -0.080 0.000 2.162 199 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 199 L C 3.050 179.893 176.870 -0.045 0.000 1.086 199 L CA 0.629 55.474 54.840 0.009 0.000 0.778 199 L CB -0.646 41.335 42.059 -0.130 0.000 0.928 199 L HN 0.530 nan 8.230 nan 0.000 0.446 200 Q N 0.714 120.458 119.800 -0.094 0.000 2.030 200 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 200 Q C 2.534 178.462 176.000 -0.120 0.000 0.986 200 Q CA 2.434 58.156 55.803 -0.136 0.000 0.843 200 Q CB -0.546 28.137 28.738 -0.091 0.000 0.904 200 Q HN 0.541 nan 8.270 nan 0.000 0.420 201 K N 1.041 121.410 120.400 -0.052 0.000 1.991 201 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 201 K C 1.895 178.484 176.600 -0.019 0.000 1.049 201 K CA 1.950 58.225 56.287 -0.020 0.000 0.932 201 K CB -0.987 31.521 32.500 0.013 0.000 0.717 201 K HN 0.108 nan 8.250 nan 0.000 0.441 202 M N 1.068 120.665 119.600 -0.004 0.000 2.195 202 M HA -0.114 4.365 4.480 -0.000 0.000 0.260 202 M C 2.159 178.447 176.300 -0.021 0.000 1.066 202 M CA 1.968 57.242 55.300 -0.043 0.000 1.089 202 M CB -0.242 32.413 32.600 0.092 0.000 1.377 202 M HN 0.530 nan 8.290 nan 0.000 0.411 203 K N -1.026 119.269 120.400 -0.175 0.000 2.031 203 K HA -0.028 4.291 4.320 -0.000 0.000 0.205 203 K C 1.770 178.218 176.600 -0.253 0.000 1.049 203 K CA 1.301 57.254 56.287 -0.556 0.000 0.939 203 K CB -0.208 31.659 32.500 -1.054 0.000 0.717 203 K HN 0.334 nan 8.250 nan 0.000 0.438 204 A N 0.724 123.447 122.820 -0.162 0.000 2.125 204 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 204 A C 1.889 179.460 177.584 -0.021 0.000 1.156 204 A CA 1.230 53.215 52.037 -0.086 0.000 0.671 204 A CB -0.750 18.212 19.000 -0.063 0.000 0.794 204 A HN 0.497 nan 8.150 nan 0.000 0.459 205 H N -0.752 118.259 119.070 -0.098 0.000 2.547 205 H HA 0.212 4.767 4.556 -0.001 0.000 0.272 205 H C -0.001 175.298 175.328 -0.048 0.000 0.989 205 H CA 1.076 57.079 56.048 -0.075 0.000 1.214 205 H CB 0.184 29.870 29.762 -0.126 0.000 1.389 205 H HN 0.243 nan 8.280 nan 0.000 0.577 206 V N 0.000 119.938 119.914 0.040 0.000 2.409 206 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 206 V CA 0.000 62.347 62.300 0.078 0.000 1.235 206 V CB 0.000 31.931 31.823 0.181 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556