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 1vmi_1_A DATA FIRST_RESID -6 DATA SEQUENCE TDPALRAXII ERCRELALRA PARVVFPDAL DQRVLKAAQY LHQQGLATPI DATA SEQUENCE LVANPFELRQ FALSHGVAXD GLQVIDPHGN LAXREEFAHR WLARAGEKTP DATA SEQUENCE PDALEKLTDP LXFAAAXVSA GKADVCIAGN LSSTANVLRA GLRIIGLQPG DATA SEQUENCE CKTLSSIFLX LPQYSGPALG FADCSVVPQP TAAQLADIAL ASAETWRAIT DATA SEQUENCE GEEPRVAXLS FSSNGSARHP CVANVQQATE IVRERAPKLV VDGELQFDAA DATA SEQUENCE FVPEVAAQKA PASPLQGKAN VXVFPSLEAG NIGYKIAQRL GGYRAVGPLI DATA SEQUENCE QGLAAPXHDL SRGCSVQEII ELALVAAVPR 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 -6 T HA 0.000 nan 4.350 nan 0.000 0.228 -6 T C 0.000 174.723 174.700 0.039 0.000 1.109 -6 T CA 0.000 62.116 62.100 0.027 0.000 1.349 -6 T CB 0.000 68.882 68.868 0.024 0.000 0.612 -5 D N 4.841 125.274 120.400 0.055 0.000 2.434 -5 D HA 0.275 4.904 4.640 -0.018 0.000 0.252 -5 D C -1.580 174.762 176.300 0.070 0.000 1.185 -5 D CA -1.698 52.349 54.000 0.079 0.000 0.886 -5 D CB 1.407 42.279 40.800 0.120 0.000 1.148 -5 D HN 0.078 nan 8.370 nan 0.000 0.483 -4 P HA -0.090 nan 4.420 nan 0.000 0.219 -4 P C 0.739 178.064 177.300 0.042 0.000 1.146 -4 P CA 1.211 64.340 63.100 0.048 0.000 0.808 -4 P CB 0.193 31.923 31.700 0.050 0.000 0.779 -3 A N -0.844 122.028 122.820 0.087 0.000 1.929 -3 A HA -0.106 4.203 4.320 -0.018 0.000 0.216 -3 A C 2.055 179.640 177.584 0.001 0.000 1.176 -3 A CA 1.057 53.120 52.037 0.043 0.000 0.628 -3 A CB -1.455 17.691 19.000 0.243 0.000 0.816 -3 A HN 0.151 nan 8.150 nan 0.000 0.444 -2 L N 0.067 121.329 121.223 0.066 0.000 2.072 -2 L HA -0.049 4.280 4.340 -0.018 0.000 0.205 -2 L C 2.434 179.309 176.870 0.008 0.000 1.079 -2 L CA 2.263 57.129 54.840 0.042 0.000 0.752 -2 L CB -0.644 41.455 42.059 0.067 0.000 0.906 -2 L HN 0.481 nan 8.230 nan 0.000 0.436 -1 R N 0.258 120.766 120.500 0.013 0.000 2.096 -1 R HA -0.117 4.212 4.340 -0.018 0.000 0.240 -1 R C 1.197 177.487 176.300 -0.016 0.000 1.139 -1 R CA 1.102 57.203 56.100 0.001 0.000 0.952 -1 R CB -0.523 29.781 30.300 0.007 0.000 0.854 -1 R HN 0.478 nan 8.270 nan 0.000 0.436 3 I N 1.827 122.381 120.570 -0.026 0.000 2.118 3 I HA -0.305 3.854 4.170 -0.018 0.000 0.241 3 I C 2.472 178.583 176.117 -0.011 0.000 1.070 3 I CA 2.277 63.570 61.300 -0.011 0.000 1.327 3 I CB -0.159 37.838 38.000 -0.005 0.000 1.034 3 I HN 0.361 nan 8.210 nan 0.000 0.405 4 E N 1.276 121.467 120.200 -0.016 0.000 2.106 4 E HA -0.185 4.154 4.350 -0.018 0.000 0.192 4 E C 2.214 178.804 176.600 -0.018 0.000 0.984 4 E CA 1.339 57.731 56.400 -0.014 0.000 0.806 4 E CB -0.069 29.623 29.700 -0.014 0.000 0.750 4 E HN 0.254 nan 8.360 nan 0.000 0.458 5 R N -0.716 119.767 120.500 -0.028 0.000 2.120 5 R HA -0.071 4.258 4.340 -0.018 0.000 0.234 5 R C 2.428 178.717 176.300 -0.020 0.000 1.123 5 R CA 1.302 57.384 56.100 -0.030 0.000 0.975 5 R CB -0.462 29.810 30.300 -0.047 0.000 0.866 5 R HN 0.309 nan 8.270 nan 0.000 0.446 6 C N -0.159 119.133 119.300 -0.014 0.000 2.457 6 C HA -0.022 4.427 4.460 -0.018 0.000 0.278 6 C C 3.231 178.225 174.990 0.008 0.000 1.309 6 C CA 1.041 60.060 59.018 0.001 0.000 1.735 6 C CB -1.030 26.716 27.740 0.009 0.000 1.992 6 C HN 0.618 nan 8.230 nan 0.000 0.493 7 R N 1.489 121.991 120.500 0.004 0.000 2.094 7 R HA -0.221 4.108 4.340 -0.018 0.000 0.239 7 R C 1.707 178.005 176.300 -0.003 0.000 1.137 7 R CA 2.303 58.405 56.100 0.003 0.000 0.943 7 R CB -1.437 28.863 30.300 0.000 0.000 0.850 7 R HN 0.775 nan 8.270 nan 0.000 0.433 8 E N 0.589 120.785 120.200 -0.007 0.000 2.482 8 E HA 0.089 4.428 4.350 -0.018 0.000 0.196 8 E C 2.008 178.602 176.600 -0.010 0.000 1.047 8 E CA 0.433 56.827 56.400 -0.010 0.000 0.869 8 E CB -0.117 29.575 29.700 -0.012 0.000 0.836 8 E HN 0.522 nan 8.360 nan 0.000 0.520 9 L N 0.608 121.827 121.223 -0.006 0.000 2.129 9 L HA -0.231 4.098 4.340 -0.018 0.000 0.212 9 L C 2.436 179.301 176.870 -0.009 0.000 1.087 9 L CA 1.120 55.957 54.840 -0.004 0.000 0.757 9 L CB -0.410 41.653 42.059 0.005 0.000 0.896 9 L HN 0.185 nan 8.230 nan 0.000 0.434 10 A N -0.553 122.258 122.820 -0.015 0.000 2.168 10 A HA 0.015 4.324 4.320 -0.018 0.000 0.215 10 A C 1.930 179.500 177.584 -0.023 0.000 1.152 10 A CA 0.821 52.842 52.037 -0.026 0.000 0.716 10 A CB -0.304 18.674 19.000 -0.035 0.000 0.794 10 A HN 0.461 nan 8.150 nan 0.000 0.465 11 L N -0.802 120.411 121.223 -0.017 0.000 2.693 11 L HA 0.233 4.562 4.340 -0.018 0.000 0.235 11 L C 0.831 177.693 176.870 -0.012 0.000 1.127 11 L CA -0.244 54.587 54.840 -0.015 0.000 0.914 11 L CB -0.184 41.867 42.059 -0.013 0.000 1.193 11 L HN 0.414 nan 8.230 nan 0.000 0.502 12 R N -0.099 120.394 120.500 -0.011 0.000 2.905 12 R HA 0.781 5.110 4.340 -0.018 0.000 0.260 12 R C -0.470 175.826 176.300 -0.006 0.000 1.086 12 R CA -0.762 55.333 56.100 -0.008 0.000 0.978 12 R CB 1.070 31.365 30.300 -0.008 0.000 1.215 12 R HN -0.145 nan 8.270 nan 0.000 0.480 13 A N 1.822 124.640 122.820 -0.003 0.000 2.565 13 A HA 0.264 4.574 4.320 -0.018 0.000 0.237 13 A C -1.868 175.718 177.584 0.004 0.000 1.053 13 A CA -0.749 51.288 52.037 0.001 0.000 0.755 13 A CB -0.721 18.281 19.000 0.002 0.000 0.980 13 A HN 0.542 nan 8.150 nan 0.000 0.506 14 P HA 0.445 nan 4.420 nan 0.000 0.278 14 P C -0.330 176.981 177.300 0.018 0.000 1.238 14 P CA -0.185 62.925 63.100 0.016 0.000 0.794 14 P CB 1.008 32.723 31.700 0.026 0.000 0.955 15 A N 3.695 126.525 122.820 0.017 0.000 2.425 15 A HA 0.258 4.567 4.320 -0.018 0.000 0.249 15 A C 0.266 177.862 177.584 0.020 0.000 1.084 15 A CA -0.421 51.623 52.037 0.011 0.000 0.781 15 A CB -0.136 18.868 19.000 0.006 0.000 1.019 15 A HN 0.463 nan 8.150 nan 0.000 0.490 16 R N 1.401 121.906 120.500 0.009 0.000 2.210 16 R HA 0.411 4.740 4.340 -0.018 0.000 0.338 16 R C -1.167 175.120 176.300 -0.021 0.000 1.062 16 R CA -0.210 55.898 56.100 0.014 0.000 0.902 16 R CB 0.975 31.283 30.300 0.013 0.000 1.050 16 R HN 0.432 nan 8.270 nan 0.000 0.461 17 V N 4.680 124.582 119.914 -0.020 0.000 2.347 17 V HA 0.191 4.300 4.120 -0.018 0.000 0.280 17 V C -0.113 175.838 176.094 -0.237 0.000 1.021 17 V CA -0.779 61.427 62.300 -0.158 0.000 0.847 17 V CB 1.592 33.320 31.823 -0.159 0.000 0.990 17 V HN 0.447 nan 8.190 nan 0.000 0.444 18 V N 6.809 126.553 119.914 -0.282 0.000 2.465 18 V HA 0.562 4.671 4.120 -0.018 0.000 0.279 18 V C -0.879 175.015 176.094 -0.334 0.000 1.045 18 V CA -0.099 62.099 62.300 -0.170 0.000 0.938 18 V CB 1.162 32.947 31.823 -0.063 0.000 0.986 18 V HN 0.680 nan 8.190 nan 0.000 0.467 19 F N 8.333 128.292 119.950 0.015 0.000 2.366 19 F HA 0.500 5.016 4.527 -0.018 0.000 0.366 19 F C -1.560 174.237 175.800 -0.005 0.000 1.096 19 F CA -1.856 56.146 58.000 0.004 0.000 1.060 19 F CB 1.757 40.758 39.000 0.002 0.000 1.282 19 F HN 0.426 nan 8.300 nan 0.000 0.450 20 P HA -0.037 nan 4.420 nan 0.000 0.227 20 P C 0.016 177.342 177.300 0.042 0.000 1.161 20 P CA 0.839 63.981 63.100 0.070 0.000 0.788 20 P CB 0.352 32.074 31.700 0.037 0.000 0.822 21 D N 0.190 120.623 120.400 0.054 0.000 2.845 21 D HA 0.252 4.881 4.640 -0.018 0.000 0.235 21 D C 1.288 177.568 176.300 -0.032 0.000 1.158 21 D CA 0.012 54.015 54.000 0.006 0.000 0.990 21 D CB -0.099 40.714 40.800 0.022 0.000 1.094 21 D HN 0.075 nan 8.370 nan 0.000 0.486 22 A N 0.274 123.057 122.820 -0.063 0.000 2.067 22 A HA 0.007 4.316 4.320 -0.018 0.000 0.217 22 A C 1.430 178.842 177.584 -0.286 0.000 1.156 22 A CA 0.240 52.208 52.037 -0.116 0.000 0.683 22 A CB -0.088 18.867 19.000 -0.075 0.000 0.808 22 A HN 0.376 nan 8.150 nan 0.000 0.455 23 L N 1.391 122.352 121.223 -0.437 0.000 2.533 23 L HA 0.210 4.539 4.340 -0.018 0.000 0.239 23 L C -0.630 175.698 176.870 -0.904 0.000 1.376 23 L CA -0.211 54.023 54.840 -1.009 0.000 1.240 23 L CB -0.445 41.103 42.059 -0.852 0.000 1.487 23 L HN 0.195 nan 8.230 nan 0.000 0.419 24 D N 0.321 120.447 120.400 -0.456 0.000 2.764 24 D HA 0.035 4.664 4.640 -0.018 0.000 0.227 24 D C 0.691 177.022 176.300 0.052 0.000 1.347 24 D CA -0.454 53.497 54.000 -0.083 0.000 0.953 24 D CB 1.456 42.210 40.800 -0.077 0.000 1.476 24 D HN 0.357 nan 8.370 nan 0.000 0.585 25 Q N 3.039 122.915 119.800 0.128 0.000 2.291 25 Q HA -0.111 4.218 4.340 -0.018 0.000 0.206 25 Q C 0.924 176.933 176.000 0.014 0.000 0.976 25 Q CA 0.892 56.733 55.803 0.063 0.000 0.875 25 Q CB 0.185 28.904 28.738 -0.032 0.000 0.927 25 Q HN 0.367 nan 8.270 nan 0.000 0.450 26 R N 0.374 120.873 120.500 -0.000 0.000 2.075 26 R HA -0.054 4.275 4.340 -0.018 0.000 0.232 26 R C 2.386 178.646 176.300 -0.066 0.000 1.126 26 R CA 1.392 57.480 56.100 -0.020 0.000 0.963 26 R CB -0.359 29.936 30.300 -0.007 0.000 0.858 26 R HN 0.094 nan 8.270 nan 0.000 0.435 27 V N 1.640 121.495 119.914 -0.098 0.000 2.343 27 V HA -0.226 3.883 4.120 -0.018 0.000 0.247 27 V C 2.270 178.197 176.094 -0.278 0.000 1.051 27 V CA 1.674 63.831 62.300 -0.238 0.000 1.036 27 V CB -0.344 31.346 31.823 -0.222 0.000 0.654 27 V HN 0.283 nan 8.190 nan 0.000 0.451 28 L N -0.690 120.450 121.223 -0.138 0.000 2.046 28 L HA -0.224 4.105 4.340 -0.018 0.000 0.208 28 L C 2.554 179.386 176.870 -0.063 0.000 1.077 28 L CA 1.789 56.577 54.840 -0.087 0.000 0.747 28 L CB -0.665 41.401 42.059 0.012 0.000 0.896 28 L HN 0.289 nan 8.230 nan 0.000 0.432 29 K N 0.109 120.486 120.400 -0.039 0.000 2.025 29 K HA -0.111 4.198 4.320 -0.018 0.000 0.207 29 K C 2.307 178.909 176.600 0.005 0.000 1.049 29 K CA 1.296 57.580 56.287 -0.004 0.000 0.933 29 K CB -0.298 32.200 32.500 -0.003 0.000 0.714 29 K HN 0.259 nan 8.250 nan 0.000 0.438 30 A N 1.733 124.519 122.820 -0.056 0.000 1.883 30 A HA -0.195 4.114 4.320 -0.018 0.000 0.217 30 A C 2.416 179.998 177.584 -0.003 0.000 1.186 30 A CA 2.093 54.110 52.037 -0.033 0.000 0.624 30 A CB -0.925 18.016 19.000 -0.098 0.000 0.822 30 A HN 0.350 nan 8.150 nan 0.000 0.444 31 A N -1.030 121.679 122.820 -0.184 0.000 1.892 31 A HA -0.264 4.045 4.320 -0.018 0.000 0.218 31 A C 2.180 179.785 177.584 0.036 0.000 1.188 31 A CA 2.382 54.338 52.037 -0.134 0.000 0.631 31 A CB -0.607 18.233 19.000 -0.266 0.000 0.822 31 A HN 0.561 nan 8.150 nan 0.000 0.447 32 Q N -1.575 118.250 119.800 0.042 0.000 2.119 32 Q HA -0.186 4.143 4.340 -0.018 0.000 0.201 32 Q C 1.812 177.900 176.000 0.147 0.000 0.972 32 Q CA 2.199 58.062 55.803 0.099 0.000 0.847 32 Q CB -0.664 28.118 28.738 0.073 0.000 0.903 32 Q HN 0.726 nan 8.270 nan 0.000 0.433 33 Y N 0.133 120.454 120.300 0.034 0.000 2.114 33 Y HA -0.210 4.329 4.550 -0.018 0.000 0.284 33 Y C 1.703 177.629 175.900 0.043 0.000 1.143 33 Y CA 1.930 60.048 58.100 0.031 0.000 1.135 33 Y CB -0.298 38.171 38.460 0.016 0.000 0.980 33 Y HN 0.156 nan 8.280 nan 0.000 0.499 34 L N -0.665 120.630 121.223 0.121 0.000 2.012 34 L HA -0.294 4.035 4.340 -0.018 0.000 0.210 34 L C 2.551 179.414 176.870 -0.011 0.000 1.073 34 L CA 1.971 56.846 54.840 0.059 0.000 0.748 34 L CB -0.876 41.293 42.059 0.184 0.000 0.891 34 L HN 0.353 nan 8.230 nan 0.000 0.431 35 H N -0.128 118.921 119.070 -0.036 0.000 2.321 35 H HA -0.169 4.376 4.556 -0.018 0.000 0.300 35 H C 2.316 177.594 175.328 -0.082 0.000 1.087 35 H CA 1.820 57.846 56.048 -0.038 0.000 1.319 35 H CB 0.026 29.781 29.762 -0.012 0.000 1.379 35 H HN 0.279 nan 8.280 nan 0.000 0.501 36 Q N -0.538 119.120 119.800 -0.237 0.000 2.124 36 Q HA -0.127 4.202 4.340 -0.018 0.000 0.202 36 Q C 1.710 177.513 176.000 -0.328 0.000 0.977 36 Q CA 1.243 56.868 55.803 -0.296 0.000 0.850 36 Q CB 0.199 28.844 28.738 -0.155 0.000 0.901 36 Q HN 0.586 nan 8.270 nan 0.000 0.429 37 Q N -0.919 118.646 119.800 -0.393 0.000 2.403 37 Q HA 0.071 4.400 4.340 -0.018 0.000 0.203 37 Q C 0.789 176.653 176.000 -0.226 0.000 0.932 37 Q CA 0.707 56.294 55.803 -0.359 0.000 0.945 37 Q CB 0.692 29.092 28.738 -0.563 0.000 1.045 37 Q HN 0.510 nan 8.270 nan 0.000 0.511 38 G N 1.646 110.316 108.800 -0.216 0.000 2.305 38 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.287 38 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.287 38 G C 0.612 175.467 174.900 -0.076 0.000 1.036 38 G CA 0.567 45.585 45.100 -0.138 0.000 0.887 38 G HN 0.415 nan 8.290 nan 0.000 0.505 39 L N -1.225 119.959 121.223 -0.065 0.000 2.416 39 L HA 0.576 4.905 4.340 -0.018 0.000 0.216 39 L C 1.403 178.288 176.870 0.025 0.000 1.098 39 L CA 1.000 55.830 54.840 -0.016 0.000 0.840 39 L CB -0.003 42.056 42.059 0.000 0.000 0.981 39 L HN 0.712 nan 8.230 nan 0.000 0.462 40 A N -1.309 121.537 122.820 0.042 0.000 2.586 40 A HA 0.563 4.872 4.320 -0.018 0.000 0.291 40 A C -0.819 176.827 177.584 0.102 0.000 1.062 40 A CA -0.435 51.646 52.037 0.074 0.000 0.666 40 A CB 0.852 19.915 19.000 0.106 0.000 1.281 40 A HN -0.145 nan 8.150 nan 0.000 0.421 41 T N 3.549 118.164 114.554 0.101 0.000 2.910 41 T HA 0.561 4.900 4.350 -0.018 0.000 0.323 41 T C -2.726 172.058 174.700 0.140 0.000 1.091 41 T CA -0.843 61.327 62.100 0.118 0.000 0.960 41 T CB 0.461 69.379 68.868 0.084 0.000 1.024 41 T HN 0.390 nan 8.240 nan 0.000 0.509 42 P HA 0.425 nan 4.420 nan 0.000 0.275 42 P C -0.630 176.790 177.300 0.200 0.000 1.227 42 P CA -0.435 62.836 63.100 0.285 0.000 0.781 42 P CB 0.695 32.561 31.700 0.276 0.000 0.906 43 I N 2.792 123.510 120.570 0.246 0.000 2.478 43 I HA 0.305 4.465 4.170 -0.018 0.000 0.287 43 I C -0.338 175.908 176.117 0.215 0.000 1.042 43 I CA -0.670 60.730 61.300 0.166 0.000 1.067 43 I CB 1.455 39.527 38.000 0.120 0.000 1.233 43 I HN 0.036 nan 8.210 nan 0.000 0.431 44 L N 6.656 127.962 121.223 0.138 0.000 2.275 44 L HA 0.491 4.820 4.340 -0.018 0.000 0.288 44 L C -0.407 176.503 176.870 0.065 0.000 1.046 44 L CA -0.955 53.951 54.840 0.109 0.000 0.805 44 L CB 1.615 43.693 42.059 0.031 0.000 1.193 44 L HN 0.277 nan 8.230 nan 0.000 0.426 45 V N 3.445 123.397 119.914 0.064 0.000 2.334 45 V HA 0.778 4.887 4.120 -0.018 0.000 0.267 45 V C 0.313 176.384 176.094 -0.039 0.000 1.040 45 V CA -0.108 62.197 62.300 0.008 0.000 0.866 45 V CB 0.541 32.394 31.823 0.050 0.000 1.019 45 V HN 0.936 nan 8.190 nan 0.000 0.468 46 A N 4.323 127.104 122.820 -0.065 0.000 2.549 46 A HA 0.450 4.759 4.320 -0.018 0.000 0.291 46 A C -0.696 176.865 177.584 -0.037 0.000 1.034 46 A CA -0.763 51.243 52.037 -0.051 0.000 0.655 46 A CB 0.946 19.909 19.000 -0.061 0.000 1.299 46 A HN 0.579 nan 8.150 nan 0.000 0.427 47 N N 1.252 119.951 118.700 -0.002 0.000 2.468 47 N HA 0.152 4.881 4.740 -0.018 0.000 0.265 47 N C -1.544 173.973 175.510 0.012 0.000 1.199 47 N CA -0.981 52.090 53.050 0.034 0.000 0.928 47 N CB 1.227 39.758 38.487 0.073 0.000 1.059 47 N HN 0.290 nan 8.380 nan 0.000 0.467 48 P HA -0.059 nan 4.420 nan 0.000 0.221 48 P C 1.025 178.188 177.300 -0.228 0.000 1.150 48 P CA 1.055 64.051 63.100 -0.173 0.000 0.800 48 P CB 0.010 31.532 31.700 -0.296 0.000 0.787 49 F N 0.789 120.744 119.950 0.009 0.000 2.163 49 F HA -0.034 4.481 4.527 -0.019 0.000 0.297 49 F C 2.724 178.542 175.800 0.031 0.000 1.094 49 F CA 1.221 59.230 58.000 0.017 0.000 1.290 49 F CB -0.957 38.048 39.000 0.008 0.000 1.017 49 F HN -0.031 nan 8.300 nan 0.000 0.483 50 E N 0.364 120.681 120.200 0.195 0.000 2.047 50 E HA -0.217 4.122 4.350 -0.018 0.000 0.191 50 E C 2.196 178.878 176.600 0.136 0.000 0.987 50 E CA 0.945 57.429 56.400 0.139 0.000 0.799 50 E CB -0.212 29.540 29.700 0.086 0.000 0.752 50 E HN 0.259 nan 8.360 nan 0.000 0.449 51 L N 1.557 122.826 121.223 0.078 0.000 2.046 51 L HA -0.141 4.189 4.340 -0.018 0.000 0.208 51 L C 2.487 179.436 176.870 0.131 0.000 1.077 51 L CA 1.784 56.671 54.840 0.078 0.000 0.747 51 L CB -0.586 41.471 42.059 -0.003 0.000 0.896 51 L HN 0.037 nan 8.230 nan 0.000 0.432 52 R N -0.966 119.573 120.500 0.065 0.000 2.091 52 R HA -0.239 4.090 4.340 -0.018 0.000 0.238 52 R C 2.405 178.767 176.300 0.103 0.000 1.136 52 R CA 2.040 58.174 56.100 0.056 0.000 0.959 52 R CB -0.334 29.962 30.300 -0.007 0.000 0.856 52 R HN 0.573 nan 8.270 nan 0.000 0.437 53 Q N -0.633 119.247 119.800 0.133 0.000 2.084 53 Q HA -0.213 4.116 4.340 -0.018 0.000 0.202 53 Q C 1.891 177.989 176.000 0.162 0.000 0.978 53 Q CA 1.856 57.737 55.803 0.130 0.000 0.844 53 Q CB -0.182 28.639 28.738 0.138 0.000 0.898 53 Q HN 0.375 nan 8.270 nan 0.000 0.426 54 F N 0.512 120.516 119.950 0.091 0.000 2.069 54 F HA -0.239 4.277 4.527 -0.017 0.000 0.298 54 F C 2.075 178.015 175.800 0.233 0.000 1.113 54 F CA 1.824 59.921 58.000 0.161 0.000 1.214 54 F CB -0.488 38.559 39.000 0.079 0.000 0.978 54 F HN 0.131 nan 8.300 nan 0.000 0.474 55 A N -0.429 122.563 122.820 0.288 0.000 1.930 55 A HA -0.132 4.177 4.320 -0.018 0.000 0.217 55 A C 2.377 180.002 177.584 0.069 0.000 1.175 55 A CA 1.587 53.728 52.037 0.173 0.000 0.627 55 A CB -1.399 17.692 19.000 0.152 0.000 0.815 55 A HN 0.411 nan 8.150 nan 0.000 0.443 56 L N 0.674 121.927 121.223 0.050 0.000 2.093 56 L HA -0.091 4.238 4.340 -0.018 0.000 0.208 56 L C 2.977 179.819 176.870 -0.046 0.000 1.085 56 L CA 2.665 57.510 54.840 0.008 0.000 0.755 56 L CB -1.082 40.986 42.059 0.016 0.000 0.904 56 L HN 0.874 nan 8.230 nan 0.000 0.435 57 S N -2.499 113.144 115.700 -0.094 0.000 2.489 57 S HA -0.149 4.310 4.470 -0.018 0.000 0.228 57 S C 1.523 175.867 174.600 -0.427 0.000 0.995 57 S CA 1.128 59.182 58.200 -0.243 0.000 0.934 57 S CB -0.704 62.323 63.200 -0.288 0.000 0.771 57 S HN 0.812 nan 8.310 nan 0.000 0.522 58 H N 0.855 119.773 119.070 -0.254 0.000 2.551 58 H HA 0.458 5.003 4.556 -0.018 0.000 0.271 58 H C 1.497 176.756 175.328 -0.115 0.000 0.984 58 H CA -0.010 55.902 56.048 -0.226 0.000 1.164 58 H CB 0.133 29.687 29.762 -0.346 0.000 1.437 58 H HN 0.510 nan 8.280 nan 0.000 0.550 59 G N 0.909 109.699 108.800 -0.016 0.000 2.221 59 G HA2 -0.261 3.688 3.960 -0.018 0.000 0.265 59 G HA3 -0.261 3.688 3.960 -0.018 0.000 0.265 59 G C -0.288 174.625 174.900 0.021 0.000 1.041 59 G CA 0.431 45.529 45.100 -0.003 0.000 0.807 59 G HN 0.257 nan 8.290 nan 0.000 0.502 60 V N 0.157 120.094 119.914 0.037 0.000 2.435 60 V HA 0.811 4.920 4.120 -0.018 0.000 0.290 60 V C 0.942 177.057 176.094 0.035 0.000 1.030 60 V CA -0.371 61.954 62.300 0.041 0.000 0.881 60 V CB 1.409 33.264 31.823 0.054 0.000 0.983 60 V HN 0.989 nan 8.190 nan 0.000 0.445 64 G N 1.303 109.997 108.800 -0.177 0.000 2.148 64 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.254 64 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.254 64 G C -0.137 174.461 174.900 -0.503 0.000 0.981 64 G CA -0.093 44.799 45.100 -0.348 0.000 0.670 64 G HN 0.449 nan 8.290 nan 0.000 0.528 65 L N 0.690 121.734 121.223 -0.298 0.000 2.272 65 L HA 0.431 4.760 4.340 -0.018 0.000 0.289 65 L C 0.836 177.645 176.870 -0.101 0.000 1.032 65 L CA -0.647 54.072 54.840 -0.201 0.000 0.810 65 L CB 1.687 43.666 42.059 -0.134 0.000 1.205 65 L HN 0.287 nan 8.230 nan 0.000 0.422 66 Q N 2.699 122.467 119.800 -0.054 0.000 2.313 66 Q HA 0.338 4.667 4.340 -0.018 0.000 0.266 66 Q C -1.249 174.751 176.000 0.000 0.000 0.989 66 Q CA -0.323 55.470 55.803 -0.016 0.000 0.890 66 Q CB 1.282 30.030 28.738 0.016 0.000 1.200 66 Q HN 0.454 nan 8.270 nan 0.000 0.396 67 V N 6.163 126.069 119.914 -0.013 0.000 2.555 67 V HA 0.535 4.645 4.120 -0.018 0.000 0.302 67 V C -0.342 175.748 176.094 -0.007 0.000 1.038 67 V CA -0.786 61.505 62.300 -0.014 0.000 0.887 67 V CB 1.665 33.458 31.823 -0.049 0.000 0.991 67 V HN 0.778 nan 8.190 nan 0.000 0.434 68 I N 2.765 123.335 120.570 0.000 0.000 2.499 68 I HA 0.483 4.643 4.170 -0.018 0.000 0.288 68 I C -1.154 174.886 176.117 -0.128 0.000 1.048 68 I CA -0.410 60.885 61.300 -0.009 0.000 1.062 68 I CB 1.885 39.951 38.000 0.110 0.000 1.238 68 I HN 0.657 nan 8.210 nan 0.000 0.426 69 D N 9.689 130.004 120.400 -0.142 0.000 2.316 69 D HA 0.274 4.904 4.640 -0.018 0.000 0.245 69 D C -1.749 174.307 176.300 -0.407 0.000 1.171 69 D CA -2.328 51.567 54.000 -0.177 0.000 0.856 69 D CB 1.651 42.423 40.800 -0.048 0.000 1.090 69 D HN 0.296 nan 8.370 nan 0.000 0.476 70 P HA -0.060 nan 4.420 nan 0.000 0.233 70 P C 0.505 177.563 177.300 -0.404 0.000 1.167 70 P CA 0.770 63.301 63.100 -0.948 0.000 0.770 70 P CB 0.286 31.543 31.700 -0.738 0.000 0.837 71 H N -0.926 118.045 119.070 -0.164 0.000 2.551 71 H HA 0.210 4.755 4.556 -0.018 0.000 0.266 71 H C 1.720 177.032 175.328 -0.026 0.000 0.964 71 H CA 0.735 56.752 56.048 -0.052 0.000 1.180 71 H CB -0.047 29.697 29.762 -0.030 0.000 1.408 71 H HN 0.155 nan 8.280 nan 0.000 0.563 72 G N -0.679 108.147 108.800 0.043 0.000 2.714 72 G HA2 0.039 3.988 3.960 -0.018 0.000 0.197 72 G HA3 0.039 3.988 3.960 -0.018 0.000 0.197 72 G C -0.207 174.721 174.900 0.047 0.000 1.449 72 G CA -0.460 44.667 45.100 0.044 0.000 1.065 72 G HN 0.400 nan 8.290 nan 0.000 0.575 73 N N -0.854 117.880 118.700 0.057 0.000 2.725 73 N HA -0.154 4.576 4.740 -0.018 0.000 0.251 73 N C 1.197 176.753 175.510 0.078 0.000 1.031 73 N CA 0.659 53.762 53.050 0.088 0.000 0.720 73 N CB -0.591 38.009 38.487 0.188 0.000 0.930 73 N HN 0.330 nan 8.380 nan 0.000 0.543 74 L N 0.282 121.534 121.223 0.048 0.000 2.046 74 L HA 0.014 4.343 4.340 -0.018 0.000 0.208 74 L C 1.571 178.439 176.870 -0.004 0.000 1.077 74 L CA 2.298 57.159 54.840 0.034 0.000 0.747 74 L CB -0.748 41.331 42.059 0.034 0.000 0.896 74 L HN 0.381 nan 8.230 nan 0.000 0.432 78 E N 1.513 121.686 120.200 -0.046 0.000 2.051 78 E HA -0.246 4.093 4.350 -0.018 0.000 0.192 78 E C 1.531 178.211 176.600 0.133 0.000 0.991 78 E CA 1.687 58.107 56.400 0.034 0.000 0.799 78 E CB 0.099 29.847 29.700 0.079 0.000 0.748 78 E HN 0.311 nan 8.360 nan 0.000 0.449 79 E N 0.216 120.429 120.200 0.022 0.000 2.085 79 E HA -0.211 4.128 4.350 -0.018 0.000 0.194 79 E C 1.715 178.418 176.600 0.172 0.000 0.994 79 E CA 1.059 57.496 56.400 0.062 0.000 0.801 79 E CB -0.067 29.582 29.700 -0.084 0.000 0.743 79 E HN 0.139 nan 8.360 nan 0.000 0.453 80 F N 1.034 121.007 119.950 0.039 0.000 2.146 80 F HA 0.063 4.577 4.527 -0.021 0.000 0.298 80 F C 2.553 178.425 175.800 0.120 0.000 1.096 80 F CA 0.761 58.770 58.000 0.014 0.000 1.275 80 F CB -1.362 37.590 39.000 -0.080 0.000 1.008 80 F HN 0.140 nan 8.300 nan 0.000 0.480 81 A N -0.257 122.737 122.820 0.291 0.000 1.883 81 A HA -0.252 4.057 4.320 -0.018 0.000 0.217 81 A C 1.974 179.609 177.584 0.086 0.000 1.186 81 A CA 2.136 54.281 52.037 0.179 0.000 0.624 81 A CB -1.334 17.646 19.000 -0.032 0.000 0.822 81 A HN 0.474 nan 8.150 nan 0.000 0.444 82 H N -0.900 118.253 119.070 0.139 0.000 2.321 82 H HA -0.029 4.516 4.556 -0.020 0.000 0.300 82 H C 2.402 177.803 175.328 0.122 0.000 1.087 82 H CA 1.682 57.786 56.048 0.094 0.000 1.319 82 H CB -0.028 29.767 29.762 0.055 0.000 1.379 82 H HN 0.378 nan 8.280 nan 0.000 0.501 83 R N -0.410 120.249 120.500 0.264 0.000 2.120 83 R HA -0.187 4.142 4.340 -0.018 0.000 0.234 83 R C 1.951 178.392 176.300 0.235 0.000 1.123 83 R CA 1.200 57.421 56.100 0.202 0.000 0.975 83 R CB -0.305 30.095 30.300 0.166 0.000 0.866 83 R HN 0.446 nan 8.270 nan 0.000 0.446 84 W N 1.587 122.908 121.300 0.036 0.000 2.381 84 W HA -0.128 4.535 4.660 0.005 0.000 0.301 84 W C 1.833 178.355 176.519 0.004 0.000 1.205 84 W CA 0.667 58.015 57.345 0.004 0.000 1.285 84 W CB -0.741 28.716 29.460 -0.006 0.000 1.133 84 W HN -0.018 nan 8.180 nan 0.000 0.521 85 L N 1.941 123.249 121.223 0.140 0.000 1.994 85 L HA -0.086 4.244 4.340 -0.018 0.000 0.208 85 L C 2.527 179.431 176.870 0.057 0.000 1.071 85 L CA 3.253 58.089 54.840 -0.006 0.000 0.745 85 L CB -1.577 40.466 42.059 -0.026 0.000 0.892 85 L HN -0.009 nan 8.230 nan 0.000 0.431 86 A N -0.690 122.189 122.820 0.099 0.000 1.948 86 A HA -0.280 4.029 4.320 -0.018 0.000 0.220 86 A C 2.567 180.199 177.584 0.079 0.000 1.177 86 A CA 2.170 54.256 52.037 0.083 0.000 0.636 86 A CB -0.611 18.442 19.000 0.088 0.000 0.815 86 A HN 0.540 nan 8.150 nan 0.000 0.449 87 R N -1.317 119.251 120.500 0.114 0.000 2.052 87 R HA 0.123 4.452 4.340 -0.018 0.000 0.224 87 R C 2.319 178.683 176.300 0.106 0.000 1.149 87 R CA 1.070 57.233 56.100 0.104 0.000 0.962 87 R CB -0.210 30.163 30.300 0.120 0.000 0.856 87 R HN 0.441 nan 8.270 nan 0.000 0.433 88 A N -0.053 122.862 122.820 0.159 0.000 2.081 88 A HA 0.257 4.566 4.320 -0.018 0.000 0.214 88 A C 1.230 178.840 177.584 0.043 0.000 1.158 88 A CA 1.070 53.188 52.037 0.136 0.000 0.724 88 A CB -0.294 18.865 19.000 0.266 0.000 0.826 88 A HN 0.615 nan 8.150 nan 0.000 0.463 89 G N -1.227 107.579 108.800 0.010 0.000 2.561 89 G HA2 -0.294 3.655 3.960 -0.018 0.000 0.289 89 G HA3 -0.294 3.655 3.960 -0.018 0.000 0.289 89 G C 1.137 176.006 174.900 -0.051 0.000 1.169 89 G CA 1.686 46.777 45.100 -0.015 0.000 0.980 89 G HN 1.273 nan 8.290 nan 0.000 0.550 90 E N -0.503 119.677 120.200 -0.034 0.000 2.160 90 E HA -0.097 4.242 4.350 -0.018 0.000 0.195 90 E C 2.401 178.966 176.600 -0.058 0.000 0.991 90 E CA 2.472 58.846 56.400 -0.044 0.000 0.810 90 E CB -0.665 29.020 29.700 -0.025 0.000 0.742 90 E HN 0.994 nan 8.360 nan 0.000 0.466 91 K N 0.656 121.032 120.400 -0.039 0.000 2.589 91 K HA 0.076 4.385 4.320 -0.018 0.000 0.192 91 K C 0.602 177.144 176.600 -0.096 0.000 1.029 91 K CA 0.564 56.833 56.287 -0.029 0.000 1.031 91 K CB -0.572 31.945 32.500 0.029 0.000 0.821 91 K HN 0.606 nan 8.250 nan 0.000 0.502 92 T N 3.537 117.960 114.554 -0.219 0.000 2.749 92 T HA 0.255 4.594 4.350 -0.018 0.000 0.295 92 T C -2.315 172.107 174.700 -0.463 0.000 0.936 92 T CA -1.444 60.339 62.100 -0.528 0.000 1.060 92 T CB 0.985 69.503 68.868 -0.582 0.000 0.904 92 T HN 0.121 nan 8.240 nan 0.000 0.500 93 P HA 0.249 nan 4.420 nan 0.000 0.269 93 P C -2.347 174.765 177.300 -0.313 0.000 1.215 93 P CA -1.256 61.649 63.100 -0.325 0.000 0.780 93 P CB -0.280 31.272 31.700 -0.246 0.000 0.898 94 P HA 0.176 nan 4.420 nan 0.000 0.279 94 P C -0.427 176.803 177.300 -0.116 0.000 1.276 94 P CA -0.027 62.983 63.100 -0.151 0.000 0.801 94 P CB 0.277 31.919 31.700 -0.097 0.000 1.127 95 D N -2.352 117.999 120.400 -0.082 0.000 3.059 95 D HA -0.210 4.419 4.640 -0.018 0.000 0.220 95 D C 1.339 177.625 176.300 -0.024 0.000 1.169 95 D CA 1.344 55.322 54.000 -0.036 0.000 0.902 95 D CB -1.813 38.980 40.800 -0.011 0.000 1.116 95 D HN 0.449 nan 8.370 nan 0.000 0.417 96 A N -0.002 122.754 122.820 -0.106 0.000 1.915 96 A HA -0.254 4.055 4.320 -0.018 0.000 0.220 96 A C 2.222 179.891 177.584 0.141 0.000 1.198 96 A CA 1.905 53.908 52.037 -0.058 0.000 0.647 96 A CB -0.464 18.366 19.000 -0.283 0.000 0.825 96 A HN 0.306 nan 8.150 nan 0.000 0.456 97 L N -0.529 120.730 121.223 0.061 0.000 2.043 97 L HA -0.203 4.126 4.340 -0.018 0.000 0.212 97 L C 2.410 179.339 176.870 0.098 0.000 1.075 97 L CA 2.639 57.528 54.840 0.081 0.000 0.752 97 L CB -0.707 41.369 42.059 0.029 0.000 0.891 97 L HN 0.579 nan 8.230 nan 0.000 0.432 98 E N -0.544 119.702 120.200 0.076 0.000 2.072 98 E HA -0.163 4.176 4.350 -0.018 0.000 0.190 98 E C 2.112 178.761 176.600 0.081 0.000 0.982 98 E CA 1.237 57.678 56.400 0.069 0.000 0.803 98 E CB -0.036 29.698 29.700 0.058 0.000 0.755 98 E HN 0.360 nan 8.360 nan 0.000 0.453 99 K N 0.089 120.566 120.400 0.127 0.000 2.152 99 K HA -0.120 4.189 4.320 -0.018 0.000 0.206 99 K C 2.054 178.748 176.600 0.156 0.000 1.048 99 K CA 1.110 57.495 56.287 0.163 0.000 0.933 99 K CB -0.232 32.428 32.500 0.268 0.000 0.721 99 K HN 0.242 nan 8.250 nan 0.000 0.447 100 L N 1.411 122.756 121.223 0.203 0.000 2.551 100 L HA -0.087 4.242 4.340 -0.018 0.000 0.228 100 L C 2.358 179.350 176.870 0.203 0.000 1.153 100 L CA 0.962 55.928 54.840 0.211 0.000 0.851 100 L CB -0.638 41.600 42.059 0.299 0.000 0.959 100 L HN 0.326 nan 8.230 nan 0.000 0.451 101 T N -4.739 109.833 114.554 0.030 0.000 3.085 101 T HA -0.099 4.240 4.350 -0.018 0.000 0.263 101 T C 0.851 175.387 174.700 -0.272 0.000 1.127 101 T CA -0.197 61.756 62.100 -0.245 0.000 1.103 101 T CB -0.264 68.230 68.868 -0.622 0.000 0.921 101 T HN 0.194 nan 8.240 nan 0.000 0.510 102 D N 2.837 123.194 120.400 -0.071 0.000 2.450 102 D HA 0.066 4.695 4.640 -0.018 0.000 0.247 102 D C -1.558 174.752 176.300 0.017 0.000 1.162 102 D CA -1.640 52.350 54.000 -0.016 0.000 0.879 102 D CB 1.670 42.481 40.800 0.018 0.000 1.163 102 D HN 0.043 nan 8.370 nan 0.000 0.472 103 P HA -0.097 nan 4.420 nan 0.000 0.216 103 P C 0.739 178.073 177.300 0.057 0.000 1.150 103 P CA 0.815 63.934 63.100 0.031 0.000 0.843 103 P CB 0.201 31.905 31.700 0.006 0.000 0.787 107 A N 0.938 123.792 122.820 0.057 0.000 1.898 107 A HA 0.169 4.478 4.320 -0.018 0.000 0.216 107 A C 2.186 179.629 177.584 -0.235 0.000 1.181 107 A CA 1.991 53.996 52.037 -0.053 0.000 0.620 107 A CB -1.317 17.676 19.000 -0.011 0.000 0.819 107 A HN 0.620 nan 8.150 nan 0.000 0.442 108 A N 0.058 122.721 122.820 -0.261 0.000 1.902 108 A HA 0.330 4.639 4.320 -0.018 0.000 0.217 108 A C 1.756 179.061 177.584 -0.465 0.000 1.181 108 A CA 1.432 53.275 52.037 -0.323 0.000 0.623 108 A CB -1.087 17.730 19.000 -0.304 0.000 0.818 108 A HN 1.051 nan 8.150 nan 0.000 0.443 112 S N 0.863 116.403 115.700 -0.267 0.000 2.400 112 S HA -0.121 4.338 4.470 -0.018 0.000 0.232 112 S C 1.681 176.189 174.600 -0.154 0.000 1.025 112 S CA 2.183 60.253 58.200 -0.217 0.000 0.993 112 S CB -0.081 62.958 63.200 -0.269 0.000 0.808 112 S HN 0.834 nan 8.310 nan 0.000 0.478 113 A N -0.572 122.149 122.820 -0.165 0.000 2.275 113 A HA 0.524 4.833 4.320 -0.018 0.000 0.212 113 A C 1.583 179.153 177.584 -0.023 0.000 1.201 113 A CA 0.801 52.809 52.037 -0.048 0.000 0.843 113 A CB -0.833 18.203 19.000 0.060 0.000 0.873 113 A HN 1.260 nan 8.150 nan 0.000 0.492 114 G N 0.005 108.770 108.800 -0.059 0.000 2.153 114 G HA2 -0.305 3.644 3.960 -0.018 0.000 0.252 114 G HA3 -0.305 3.644 3.960 -0.018 0.000 0.252 114 G C 0.834 175.725 174.900 -0.015 0.000 0.994 114 G CA 0.815 45.893 45.100 -0.037 0.000 0.698 114 G HN 0.547 nan 8.290 nan 0.000 0.521 115 K N -0.290 120.107 120.400 -0.006 0.000 2.365 115 K HA 0.448 4.757 4.320 -0.018 0.000 0.197 115 K C 1.222 177.823 176.600 0.003 0.000 1.042 115 K CA 1.022 57.324 56.287 0.025 0.000 0.987 115 K CB 0.318 32.873 32.500 0.092 0.000 0.779 115 K HN 0.730 nan 8.250 nan 0.000 0.484 116 A N 0.496 123.292 122.820 -0.040 0.000 2.527 116 A HA 0.331 4.640 4.320 -0.018 0.000 0.293 116 A C -0.640 176.903 177.584 -0.068 0.000 1.117 116 A CA -0.768 51.240 52.037 -0.049 0.000 0.723 116 A CB 1.295 20.254 19.000 -0.070 0.000 1.313 116 A HN -0.076 nan 8.150 nan 0.000 0.411 117 D N -0.693 119.669 120.400 -0.063 0.000 2.324 117 D HA 0.227 4.856 4.640 -0.018 0.000 0.212 117 D C -0.113 176.135 176.300 -0.086 0.000 0.984 117 D CA 1.278 55.240 54.000 -0.062 0.000 0.885 117 D CB 0.824 41.601 40.800 -0.039 0.000 0.996 117 D HN 0.221 nan 8.370 nan 0.000 0.505 118 V N 0.829 120.678 119.914 -0.108 0.000 2.777 118 V HA 0.204 4.314 4.120 -0.018 0.000 0.306 118 V C -0.719 175.254 176.094 -0.201 0.000 1.112 118 V CA -1.143 61.076 62.300 -0.134 0.000 0.917 118 V CB 2.628 34.404 31.823 -0.078 0.000 1.018 118 V HN 0.120 nan 8.190 nan 0.000 0.426 119 C N 6.619 125.781 119.300 -0.229 0.000 2.319 119 C HA 0.775 5.224 4.460 -0.018 0.000 0.335 119 C C -0.247 174.600 174.990 -0.240 0.000 1.274 119 C CA -0.275 58.593 59.018 -0.251 0.000 1.806 119 C CB -0.747 26.863 27.740 -0.217 0.000 2.329 119 C HN 0.802 nan 8.230 nan 0.000 0.524 120 I N 5.876 126.257 120.570 -0.315 0.000 2.418 120 I HA 0.645 4.804 4.170 -0.018 0.000 0.287 120 I C 0.298 176.378 176.117 -0.062 0.000 1.008 120 I CA 0.048 61.243 61.300 -0.174 0.000 1.104 120 I CB 1.449 39.320 38.000 -0.216 0.000 1.264 120 I HN 0.868 nan 8.210 nan 0.000 0.438 121 A N 3.740 126.563 122.820 0.004 0.000 2.564 121 A HA 0.896 5.205 4.320 -0.018 0.000 0.288 121 A C 0.363 177.972 177.584 0.041 0.000 1.164 121 A CA 0.032 52.089 52.037 0.034 0.000 0.712 121 A CB 1.611 20.605 19.000 -0.009 0.000 1.303 121 A HN 1.047 nan 8.150 nan 0.000 0.418 122 G N 0.023 108.845 108.800 0.037 0.000 2.192 122 G HA2 -0.227 3.722 3.960 -0.018 0.000 0.193 122 G HA3 -0.227 3.722 3.960 -0.018 0.000 0.193 122 G C 0.627 175.550 174.900 0.038 0.000 0.999 122 G CA 0.775 45.893 45.100 0.030 0.000 0.659 122 G HN 1.290 nan 8.290 nan 0.000 0.503 123 N N 0.556 119.285 118.700 0.049 0.000 2.309 123 N HA 0.021 4.750 4.740 -0.018 0.000 0.182 123 N C 2.023 177.549 175.510 0.027 0.000 1.018 123 N CA 1.620 54.695 53.050 0.043 0.000 0.876 123 N CB -0.058 38.458 38.487 0.049 0.000 0.972 123 N HN 0.533 nan 8.380 nan 0.000 0.434 124 L N -0.105 121.129 121.223 0.018 0.000 2.586 124 L HA 0.198 4.527 4.340 -0.018 0.000 0.204 124 L C 0.567 177.444 176.870 0.012 0.000 1.053 124 L CA -0.036 54.809 54.840 0.009 0.000 0.856 124 L CB -0.146 41.907 42.059 -0.011 0.000 1.192 124 L HN -0.089 nan 8.230 nan 0.000 0.484 125 S N 1.355 117.062 115.700 0.011 0.000 2.562 125 S HA 0.127 4.586 4.470 -0.018 0.000 0.281 125 S C 0.418 175.025 174.600 0.012 0.000 1.333 125 S CA -0.421 57.785 58.200 0.010 0.000 1.052 125 S CB 1.031 64.234 63.200 0.005 0.000 0.884 125 S HN 0.372 nan 8.310 nan 0.000 0.506 126 S N 2.538 118.245 115.700 0.011 0.000 2.568 126 S HA 0.026 4.485 4.470 -0.018 0.000 0.282 126 S C 1.287 175.892 174.600 0.008 0.000 1.338 126 S CA -0.291 57.917 58.200 0.012 0.000 1.045 126 S CB 0.377 63.584 63.200 0.012 0.000 0.873 126 S HN 0.641 nan 8.310 nan 0.000 0.516 127 T N 3.043 117.603 114.554 0.011 0.000 2.759 127 T HA -0.104 4.235 4.350 -0.018 0.000 0.269 127 T C 2.171 176.870 174.700 -0.002 0.000 1.042 127 T CA 1.661 63.764 62.100 0.005 0.000 1.140 127 T CB -0.871 68.004 68.868 0.011 0.000 0.864 127 T HN 0.864 nan 8.240 nan 0.000 0.455 128 A N 2.360 125.182 122.820 0.002 0.000 1.877 128 A HA -0.165 4.144 4.320 -0.018 0.000 0.216 128 A C 2.280 179.861 177.584 -0.005 0.000 1.186 128 A CA 1.546 53.583 52.037 0.000 0.000 0.620 128 A CB -0.618 18.385 19.000 0.006 0.000 0.822 128 A HN 0.381 nan 8.150 nan 0.000 0.443 129 N N 0.085 118.783 118.700 -0.003 0.000 2.166 129 N HA -0.112 4.617 4.740 -0.018 0.000 0.186 129 N C 1.691 177.187 175.510 -0.022 0.000 1.019 129 N CA 1.582 54.627 53.050 -0.008 0.000 0.856 129 N CB -0.505 37.981 38.487 -0.002 0.000 0.993 129 N HN 0.275 nan 8.380 nan 0.000 0.426 130 V N 1.495 121.395 119.914 -0.023 0.000 2.358 130 V HA -0.118 3.991 4.120 -0.018 0.000 0.246 130 V C 2.323 178.384 176.094 -0.055 0.000 1.047 130 V CA 1.099 63.376 62.300 -0.039 0.000 1.035 130 V CB -0.413 31.392 31.823 -0.029 0.000 0.658 130 V HN 0.222 nan 8.190 nan 0.000 0.452 131 L N -0.461 120.736 121.223 -0.043 0.000 2.109 131 L HA -0.096 4.233 4.340 -0.018 0.000 0.207 131 L C 2.700 179.538 176.870 -0.053 0.000 1.086 131 L CA 1.440 56.250 54.840 -0.050 0.000 0.760 131 L CB -0.626 41.412 42.059 -0.034 0.000 0.910 131 L HN 0.250 nan 8.230 nan 0.000 0.437 132 R N 0.681 121.157 120.500 -0.040 0.000 2.083 132 R HA -0.191 4.138 4.340 -0.018 0.000 0.237 132 R C 2.369 178.631 176.300 -0.064 0.000 1.137 132 R CA 1.582 57.661 56.100 -0.036 0.000 0.951 132 R CB -0.234 30.057 30.300 -0.016 0.000 0.851 132 R HN 0.325 nan 8.270 nan 0.000 0.434 133 A N 0.261 123.033 122.820 -0.080 0.000 1.865 133 A HA -0.100 4.209 4.320 -0.018 0.000 0.217 133 A C 2.386 179.866 177.584 -0.174 0.000 1.191 133 A CA 1.838 53.799 52.037 -0.127 0.000 0.623 133 A CB -1.427 17.504 19.000 -0.115 0.000 0.826 133 A HN 0.594 nan 8.150 nan 0.000 0.444 134 G N -0.251 108.459 108.800 -0.150 0.000 2.446 134 G HA2 -0.206 3.743 3.960 -0.018 0.000 0.217 134 G HA3 -0.206 3.743 3.960 -0.018 0.000 0.217 134 G C 1.578 176.385 174.900 -0.155 0.000 1.168 134 G CA 1.135 46.135 45.100 -0.167 0.000 0.771 134 G HN 0.429 nan 8.290 nan 0.000 0.551 135 L N -0.545 120.610 121.223 -0.113 0.000 2.083 135 L HA -0.026 4.303 4.340 -0.018 0.000 0.209 135 L C 3.143 179.956 176.870 -0.095 0.000 1.083 135 L CA 1.077 55.865 54.840 -0.086 0.000 0.752 135 L CB -0.233 41.796 42.059 -0.050 0.000 0.899 135 L HN 0.134 nan 8.230 nan 0.000 0.433 136 R N -0.695 119.732 120.500 -0.121 0.000 2.075 136 R HA -0.050 4.279 4.340 -0.018 0.000 0.226 136 R C 2.047 178.130 176.300 -0.360 0.000 1.114 136 R CA 1.021 57.041 56.100 -0.132 0.000 0.972 136 R CB 0.079 30.329 30.300 -0.084 0.000 0.869 136 R HN 0.200 nan 8.270 nan 0.000 0.437 137 I N -0.298 119.991 120.570 -0.470 0.000 2.810 137 I HA -0.036 4.123 4.170 -0.018 0.000 0.262 137 I C 2.013 177.886 176.117 -0.406 0.000 1.131 137 I CA 1.078 61.989 61.300 -0.649 0.000 1.453 137 I CB -0.421 37.188 38.000 -0.650 0.000 1.161 137 I HN 0.111 nan 8.210 nan 0.000 0.444 138 I N 0.159 120.555 120.570 -0.290 0.000 2.429 138 I HA 0.193 4.352 4.170 -0.018 0.000 0.247 138 I C 1.264 177.294 176.117 -0.145 0.000 1.099 138 I CA 0.773 61.946 61.300 -0.212 0.000 1.422 138 I CB -0.354 37.526 38.000 -0.200 0.000 1.112 138 I HN 0.330 nan 8.210 nan 0.000 0.430 139 G N 1.172 109.897 108.800 -0.125 0.000 2.795 139 G HA2 -0.195 3.754 3.960 -0.018 0.000 0.664 139 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.664 139 G C -0.533 174.330 174.900 -0.061 0.000 1.381 139 G CA -0.856 44.200 45.100 -0.073 0.000 0.853 139 G HN 0.132 nan 8.290 nan 0.000 0.545 140 L N -0.014 121.186 121.223 -0.038 0.000 2.464 140 L HA 0.421 4.750 4.340 -0.018 0.000 0.264 140 L C 1.162 178.014 176.870 -0.030 0.000 1.199 140 L CA -0.501 54.319 54.840 -0.032 0.000 0.818 140 L CB 0.850 42.898 42.059 -0.019 0.000 1.102 140 L HN 0.795 nan 8.230 nan 0.000 0.473 141 Q N 2.719 122.502 119.800 -0.027 0.000 2.311 141 Q HA 0.147 4.476 4.340 -0.018 0.000 0.272 141 Q C -2.325 173.668 176.000 -0.012 0.000 1.012 141 Q CA -1.096 54.695 55.803 -0.020 0.000 0.891 141 Q CB 0.758 29.487 28.738 -0.015 0.000 1.201 141 Q HN 0.134 nan 8.270 nan 0.000 0.391 142 P HA 0.014 nan 4.420 nan 0.000 0.262 142 P C 0.291 177.590 177.300 -0.001 0.000 1.182 142 P CA 1.455 64.553 63.100 -0.004 0.000 0.761 142 P CB 0.511 32.209 31.700 -0.003 0.000 0.795 143 G N 1.778 110.578 108.800 0.000 0.000 2.234 143 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.260 143 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.260 143 G C 0.231 175.133 174.900 0.002 0.000 0.987 143 G CA 0.065 45.166 45.100 0.002 0.000 0.625 143 G HN 0.777 nan 8.290 nan 0.000 0.532 144 C N 1.955 121.255 119.300 0.001 0.000 2.264 144 C HA 0.701 5.150 4.460 -0.018 0.000 0.324 144 C C 1.449 176.439 174.990 -0.001 0.000 1.267 144 C CA 0.203 59.221 59.018 0.001 0.000 1.618 144 C CB 0.520 28.260 27.740 0.000 0.000 2.278 144 C HN 0.287 nan 8.230 nan 0.000 0.499 145 K N 2.648 123.048 120.400 0.001 0.000 2.387 145 K HA 0.207 4.516 4.320 -0.018 0.000 0.198 145 K C 0.291 176.892 176.600 0.001 0.000 1.022 145 K CA 0.060 56.348 56.287 0.001 0.000 1.128 145 K CB 0.279 32.781 32.500 0.003 0.000 0.853 145 K HN 0.872 nan 8.250 nan 0.000 0.523 146 T N 1.241 115.795 114.554 0.000 0.000 2.928 146 T HA 0.426 4.765 4.350 -0.018 0.000 0.296 146 T C -1.239 173.459 174.700 -0.002 0.000 1.000 146 T CA -0.677 61.424 62.100 0.001 0.000 0.989 146 T CB 1.593 70.465 68.868 0.006 0.000 1.005 146 T HN 0.077 nan 8.240 nan 0.000 0.442 147 L N 4.308 125.527 121.223 -0.007 0.000 2.290 147 L HA 0.687 5.016 4.340 -0.018 0.000 0.284 147 L C 0.332 177.198 176.870 -0.007 0.000 1.078 147 L CA 0.533 55.365 54.840 -0.012 0.000 0.815 147 L CB 0.311 42.357 42.059 -0.021 0.000 1.162 147 L HN 0.870 nan 8.230 nan 0.000 0.435 148 S N 2.346 118.042 115.700 -0.006 0.000 2.851 148 S HA 0.958 5.417 4.470 -0.018 0.000 0.313 148 S C -0.542 174.046 174.600 -0.020 0.000 1.163 148 S CA -0.128 58.069 58.200 -0.005 0.000 0.850 148 S CB 1.492 64.699 63.200 0.011 0.000 1.245 148 S HN 0.844 nan 8.310 nan 0.000 0.558 149 S N -0.293 115.386 115.700 -0.036 0.000 2.618 149 S HA 0.815 5.274 4.470 -0.018 0.000 0.277 149 S C -1.165 173.382 174.600 -0.089 0.000 1.138 149 S CA -0.807 57.335 58.200 -0.096 0.000 0.844 149 S CB 1.302 64.392 63.200 -0.184 0.000 1.127 149 S HN 1.299 nan 8.310 nan 0.000 0.474 150 I N 1.084 121.563 120.570 -0.151 0.000 2.610 150 I HA 0.585 4.744 4.170 -0.018 0.000 0.289 150 I C -1.986 174.037 176.117 -0.157 0.000 1.163 150 I CA -0.924 60.349 61.300 -0.044 0.000 1.044 150 I CB 1.149 39.192 38.000 0.072 0.000 1.251 150 I HN 0.726 nan 8.210 nan 0.000 0.424 151 F N 6.856 126.794 119.950 -0.020 0.000 2.396 151 F HA 0.459 4.975 4.527 -0.018 0.000 0.343 151 F C 0.287 176.107 175.800 0.034 0.000 1.104 151 F CA -0.142 57.817 58.000 -0.068 0.000 1.161 151 F CB 1.111 39.986 39.000 -0.210 0.000 1.146 151 F HN 0.206 nan 8.300 nan 0.000 0.522 155 P HA 0.153 nan 4.420 nan 0.000 0.271 155 P C -0.459 176.638 177.300 -0.339 0.000 1.216 155 P CA -0.128 62.507 63.100 -0.775 0.000 0.771 155 P CB 1.877 33.242 31.700 -0.559 0.000 0.864 156 Q N 2.613 122.235 119.800 -0.297 0.000 2.036 156 Q HA -0.071 4.258 4.340 -0.018 0.000 0.195 156 Q C 2.553 178.482 176.000 -0.119 0.000 0.971 156 Q CA 2.071 57.785 55.803 -0.148 0.000 0.826 156 Q CB -1.499 27.178 28.738 -0.102 0.000 0.896 156 Q HN 0.619 nan 8.270 nan 0.000 0.449 157 Y N -1.325 118.898 120.300 -0.128 0.000 2.163 157 Y HA 0.197 4.736 4.550 -0.018 0.000 0.288 157 Y C 0.927 176.796 175.900 -0.053 0.000 1.136 157 Y CA 0.930 58.988 58.100 -0.070 0.000 1.147 157 Y CB 0.094 38.526 38.460 -0.047 0.000 0.987 157 Y HN 0.145 nan 8.280 nan 0.000 0.509 158 S N -3.020 112.638 115.700 -0.070 0.000 2.798 158 S HA 0.512 4.971 4.470 -0.018 0.000 0.291 158 S C -0.363 174.240 174.600 0.005 0.000 0.894 158 S CA -0.330 57.857 58.200 -0.021 0.000 0.838 158 S CB 0.457 63.663 63.200 0.010 0.000 1.047 158 S HN 2.272 nan 8.310 nan 0.000 0.482 159 G N 2.360 111.191 108.800 0.051 0.000 2.359 159 G HA2 0.335 4.284 3.960 -0.018 0.000 0.303 159 G HA3 0.335 4.284 3.960 -0.018 0.000 0.303 159 G C -3.676 171.331 174.900 0.179 0.000 1.293 159 G CA -0.520 44.670 45.100 0.151 0.000 0.964 159 G HN 0.629 nan 8.290 nan 0.000 0.531 160 P HA 0.609 nan 4.420 nan 0.000 0.284 160 P C -0.087 177.441 177.300 0.380 0.000 1.258 160 P CA 0.173 63.452 63.100 0.298 0.000 0.824 160 P CB 1.589 33.478 31.700 0.314 0.000 1.038 161 A N 2.831 125.859 122.820 0.347 0.000 2.388 161 A HA 0.564 4.873 4.320 -0.018 0.000 0.257 161 A C -0.073 177.784 177.584 0.455 0.000 1.095 161 A CA -0.160 52.126 52.037 0.415 0.000 0.791 161 A CB -0.426 18.810 19.000 0.392 0.000 1.029 161 A HN 0.538 nan 8.150 nan 0.000 0.489 162 L N 1.272 122.687 121.223 0.321 0.000 2.359 162 L HA 0.733 5.062 4.340 -0.018 0.000 0.256 162 L C 0.420 177.357 176.870 0.111 0.000 1.026 162 L CA -0.870 54.018 54.840 0.080 0.000 0.828 162 L CB 2.509 44.598 42.059 0.050 0.000 1.406 162 L HN 0.774 nan 8.230 nan 0.000 0.413 163 G N 0.478 109.261 108.800 -0.029 0.000 2.417 163 G HA2 0.676 4.626 3.960 -0.018 0.000 0.320 163 G HA3 0.676 4.626 3.960 -0.018 0.000 0.320 163 G C -1.520 173.644 174.900 0.441 0.000 1.204 163 G CA -0.137 45.091 45.100 0.214 0.000 0.923 163 G HN 0.153 nan 8.290 nan 0.000 0.466 164 F N 1.608 121.672 119.950 0.190 0.000 2.402 164 F HA 0.759 5.275 4.527 -0.018 0.000 0.355 164 F C 0.500 176.440 175.800 0.234 0.000 1.123 164 F CA -1.453 56.715 58.000 0.280 0.000 1.021 164 F CB 1.777 40.923 39.000 0.243 0.000 1.160 164 F HN 0.664 nan 8.300 nan 0.000 0.451 165 A N 2.072 125.122 122.820 0.384 0.000 2.486 165 A HA 0.523 4.832 4.320 -0.018 0.000 0.289 165 A C -0.861 176.854 177.584 0.218 0.000 1.176 165 A CA -0.826 51.346 52.037 0.226 0.000 0.757 165 A CB 0.715 19.809 19.000 0.156 0.000 1.337 165 A HN 0.451 nan 8.150 nan 0.000 0.423 166 D N 0.123 120.598 120.400 0.125 0.000 2.899 166 D HA -0.035 4.594 4.640 -0.018 0.000 0.254 166 D C 0.693 177.018 176.300 0.042 0.000 1.320 166 D CA 0.352 54.393 54.000 0.068 0.000 0.929 166 D CB -0.272 40.555 40.800 0.046 0.000 1.148 166 D HN 0.389 nan 8.370 nan 0.000 0.571 167 C N 2.143 121.474 119.300 0.051 0.000 2.754 167 C HA 0.199 4.648 4.460 -0.018 0.000 0.276 167 C C 1.883 176.962 174.990 0.149 0.000 1.264 167 C CA -0.300 58.766 59.018 0.079 0.000 1.700 167 C CB -0.727 27.108 27.740 0.158 0.000 1.885 167 C HN 0.561 nan 8.230 nan 0.000 0.607 168 S N -0.881 114.862 115.700 0.073 0.000 2.918 168 S HA 0.106 4.565 4.470 -0.018 0.000 0.264 168 S C 1.361 175.979 174.600 0.031 0.000 1.078 168 S CA 0.219 58.456 58.200 0.062 0.000 0.918 168 S CB 0.207 63.406 63.200 -0.001 0.000 0.882 168 S HN 0.298 nan 8.310 nan 0.000 0.466 169 V N 1.396 121.317 119.914 0.012 0.000 2.695 169 V HA 0.271 4.380 4.120 -0.018 0.000 0.230 169 V C 0.524 176.628 176.094 0.016 0.000 1.110 169 V CA 0.447 62.752 62.300 0.008 0.000 1.159 169 V CB -0.254 31.566 31.823 -0.006 0.000 0.875 169 V HN 0.220 nan 8.190 nan 0.000 0.502 170 V N 2.942 122.867 119.914 0.019 0.000 2.405 170 V HA 0.143 4.252 4.120 -0.018 0.000 0.264 170 V C -1.285 174.826 176.094 0.028 0.000 1.048 170 V CA -0.740 61.573 62.300 0.022 0.000 0.966 170 V CB 0.636 32.472 31.823 0.023 0.000 1.015 170 V HN 0.395 nan 8.190 nan 0.000 0.477 171 P HA -0.112 nan 4.420 nan 0.000 0.214 171 P C 0.293 177.614 177.300 0.035 0.000 1.163 171 P CA 1.217 64.335 63.100 0.030 0.000 0.883 171 P CB 0.227 31.943 31.700 0.026 0.000 0.788 172 Q N -1.303 118.517 119.800 0.033 0.000 3.429 172 Q HA 0.287 4.616 4.340 -0.018 0.000 0.237 172 Q C -2.596 173.423 176.000 0.032 0.000 0.932 172 Q CA -1.672 54.153 55.803 0.036 0.000 0.731 172 Q CB 1.120 29.879 28.738 0.035 0.000 1.383 172 Q HN 0.138 nan 8.270 nan 0.000 0.446 173 P HA -0.062 nan 4.420 nan 0.000 0.265 173 P C 0.185 177.499 177.300 0.023 0.000 1.193 173 P CA 0.302 63.419 63.100 0.027 0.000 0.765 173 P CB 0.601 32.320 31.700 0.031 0.000 0.823 174 T N -0.550 114.015 114.554 0.018 0.000 2.766 174 T HA 0.300 4.639 4.350 -0.018 0.000 0.295 174 T C 1.484 176.190 174.700 0.010 0.000 1.024 174 T CA -0.074 62.034 62.100 0.014 0.000 1.018 174 T CB 0.443 69.318 68.868 0.011 0.000 1.002 174 T HN 0.328 nan 8.240 nan 0.000 0.532 175 A N 0.983 123.806 122.820 0.006 0.000 1.948 175 A HA 0.088 4.397 4.320 -0.018 0.000 0.220 175 A C 2.624 180.209 177.584 0.002 0.000 1.177 175 A CA 2.034 54.072 52.037 0.001 0.000 0.636 175 A CB -1.542 17.456 19.000 -0.003 0.000 0.815 175 A HN 1.227 nan 8.150 nan 0.000 0.449 176 A N -1.008 121.814 122.820 0.003 0.000 1.897 176 A HA -0.129 4.180 4.320 -0.018 0.000 0.215 176 A C 2.108 179.696 177.584 0.007 0.000 1.181 176 A CA 1.449 53.489 52.037 0.004 0.000 0.620 176 A CB -0.512 18.490 19.000 0.004 0.000 0.821 176 A HN 0.623 nan 8.150 nan 0.000 0.443 177 Q N -1.012 118.793 119.800 0.009 0.000 2.096 177 Q HA -0.175 4.154 4.340 -0.018 0.000 0.204 177 Q C 2.024 178.033 176.000 0.015 0.000 0.982 177 Q CA 1.459 57.269 55.803 0.012 0.000 0.850 177 Q CB -0.331 28.415 28.738 0.014 0.000 0.901 177 Q HN 0.514 nan 8.270 nan 0.000 0.422 178 L N 0.480 121.711 121.223 0.014 0.000 2.079 178 L HA -0.155 4.174 4.340 -0.018 0.000 0.210 178 L C 2.106 178.983 176.870 0.011 0.000 1.081 178 L CA 1.979 56.828 54.840 0.015 0.000 0.752 178 L CB -0.759 41.306 42.059 0.009 0.000 0.896 178 L HN 0.154 nan 8.230 nan 0.000 0.433 179 A N -1.276 121.548 122.820 0.006 0.000 1.929 179 A HA -0.169 4.140 4.320 -0.018 0.000 0.216 179 A C 1.986 179.576 177.584 0.010 0.000 1.176 179 A CA 1.513 53.552 52.037 0.005 0.000 0.628 179 A CB -0.643 18.358 19.000 0.001 0.000 0.816 179 A HN 0.442 nan 8.150 nan 0.000 0.444 180 D N 0.237 120.644 120.400 0.011 0.000 2.123 180 D HA -0.152 4.477 4.640 -0.018 0.000 0.196 180 D C 1.801 178.112 176.300 0.019 0.000 0.992 180 D CA 1.303 55.310 54.000 0.013 0.000 0.833 180 D CB -0.313 40.493 40.800 0.011 0.000 0.954 180 D HN 0.529 nan 8.370 nan 0.000 0.455 181 I N 0.903 121.486 120.570 0.022 0.000 2.202 181 I HA -0.243 3.916 4.170 -0.018 0.000 0.242 181 I C 2.488 178.627 176.117 0.035 0.000 1.091 181 I CA 0.985 62.304 61.300 0.031 0.000 1.368 181 I CB -0.237 37.785 38.000 0.038 0.000 1.058 181 I HN -0.076 nan 8.210 nan 0.000 0.410 182 A N 1.061 123.896 122.820 0.026 0.000 1.873 182 A HA -0.214 4.095 4.320 -0.018 0.000 0.218 182 A C 2.301 179.902 177.584 0.027 0.000 1.193 182 A CA 1.737 53.786 52.037 0.020 0.000 0.629 182 A CB -1.040 17.963 19.000 0.005 0.000 0.826 182 A HN 0.387 nan 8.150 nan 0.000 0.447 183 L N -1.061 120.176 121.223 0.025 0.000 2.093 183 L HA -0.149 4.180 4.340 -0.018 0.000 0.208 183 L C 3.075 179.969 176.870 0.040 0.000 1.085 183 L CA 0.935 55.792 54.840 0.029 0.000 0.755 183 L CB -0.460 41.612 42.059 0.020 0.000 0.904 183 L HN 0.459 nan 8.230 nan 0.000 0.435 184 A N -0.840 122.003 122.820 0.039 0.000 1.930 184 A HA -0.166 4.144 4.320 -0.018 0.000 0.217 184 A C 2.498 180.124 177.584 0.070 0.000 1.175 184 A CA 1.896 53.961 52.037 0.046 0.000 0.627 184 A CB -0.513 18.508 19.000 0.035 0.000 0.815 184 A HN 0.348 nan 8.150 nan 0.000 0.443 185 S N -0.024 115.722 115.700 0.075 0.000 2.356 185 S HA -0.063 4.396 4.470 -0.018 0.000 0.223 185 S C 2.331 177.021 174.600 0.150 0.000 1.032 185 S CA 1.201 59.466 58.200 0.109 0.000 1.005 185 S CB -0.491 62.763 63.200 0.090 0.000 0.867 185 S HN 0.799 nan 8.310 nan 0.000 0.449 186 A N 1.407 124.294 122.820 0.112 0.000 1.908 186 A HA -0.152 4.157 4.320 -0.018 0.000 0.218 186 A C 2.079 179.769 177.584 0.177 0.000 1.181 186 A CA 2.026 54.148 52.037 0.142 0.000 0.627 186 A CB -0.881 18.169 19.000 0.083 0.000 0.818 186 A HN 0.465 nan 8.150 nan 0.000 0.445 187 E N -0.832 119.439 120.200 0.119 0.000 2.072 187 E HA -0.129 4.210 4.350 -0.018 0.000 0.191 187 E C 2.275 178.936 176.600 0.102 0.000 0.985 187 E CA 1.836 58.292 56.400 0.093 0.000 0.801 187 E CB -0.886 28.850 29.700 0.060 0.000 0.750 187 E HN 0.792 nan 8.360 nan 0.000 0.452 188 T N 0.361 114.987 114.554 0.120 0.000 2.708 188 T HA -0.139 4.200 4.350 -0.018 0.000 0.266 188 T C 1.449 176.234 174.700 0.142 0.000 1.037 188 T CA 1.256 63.424 62.100 0.112 0.000 1.146 188 T CB -0.548 68.392 68.868 0.120 0.000 0.865 188 T HN 0.550 nan 8.240 nan 0.000 0.435 189 W N 2.643 123.961 121.300 0.030 0.000 2.333 189 W HA -0.152 4.497 4.660 -0.019 0.000 0.316 189 W C 2.477 179.014 176.519 0.030 0.000 1.215 189 W CA 1.372 58.739 57.345 0.037 0.000 1.278 189 W CB -0.434 29.056 29.460 0.051 0.000 1.154 189 W HN 0.154 nan 8.180 nan 0.000 0.486 190 R N 0.575 121.156 120.500 0.134 0.000 2.091 190 R HA -0.187 4.142 4.340 -0.018 0.000 0.238 190 R C 2.452 178.710 176.300 -0.069 0.000 1.136 190 R CA 2.172 58.284 56.100 0.020 0.000 0.959 190 R CB -0.713 29.640 30.300 0.088 0.000 0.856 190 R HN 0.155 nan 8.270 nan 0.000 0.437 191 A N 0.878 123.677 122.820 -0.036 0.000 1.930 191 A HA -0.109 4.200 4.320 -0.018 0.000 0.217 191 A C 2.043 179.573 177.584 -0.089 0.000 1.175 191 A CA 1.124 53.135 52.037 -0.044 0.000 0.627 191 A CB -0.274 18.719 19.000 -0.012 0.000 0.815 191 A HN 0.263 nan 8.150 nan 0.000 0.443 192 I N 0.120 120.605 120.570 -0.141 0.000 2.277 192 I HA -0.122 4.037 4.170 -0.018 0.000 0.243 192 I C 2.683 178.645 176.117 -0.259 0.000 1.094 192 I CA 2.186 63.376 61.300 -0.183 0.000 1.393 192 I CB -1.687 36.194 38.000 -0.198 0.000 1.078 192 I HN 0.546 nan 8.210 nan 0.000 0.417 193 T N -2.202 112.099 114.554 -0.422 0.000 3.031 193 T HA 0.239 4.578 4.350 -0.018 0.000 0.254 193 T C 1.723 176.271 174.700 -0.254 0.000 1.060 193 T CA 0.910 62.740 62.100 -0.451 0.000 1.135 193 T CB 0.351 68.693 68.868 -0.877 0.000 0.896 193 T HN 0.446 nan 8.240 nan 0.000 0.472 194 G N 1.199 109.881 108.800 -0.196 0.000 2.225 194 G HA2 -0.213 3.736 3.960 -0.018 0.000 0.254 194 G HA3 -0.213 3.736 3.960 -0.018 0.000 0.254 194 G C -0.027 174.842 174.900 -0.052 0.000 0.988 194 G CA 0.187 45.230 45.100 -0.095 0.000 0.625 194 G HN 0.609 nan 8.290 nan 0.000 0.527 195 E N 0.951 121.107 120.200 -0.074 0.000 2.318 195 E HA 0.464 4.803 4.350 -0.018 0.000 0.265 195 E C 0.103 176.807 176.600 0.174 0.000 1.069 195 E CA -0.427 56.017 56.400 0.074 0.000 0.893 195 E CB 0.677 30.488 29.700 0.184 0.000 1.076 195 E HN 0.312 nan 8.360 nan 0.000 0.414 196 E N 2.528 122.844 120.200 0.193 0.000 2.229 196 E HA 0.254 4.593 4.350 -0.018 0.000 0.283 196 E C -2.111 174.641 176.600 0.252 0.000 1.030 196 E CA -2.384 54.127 56.400 0.184 0.000 0.836 196 E CB 0.405 30.169 29.700 0.106 0.000 1.068 196 E HN 0.152 nan 8.360 nan 0.000 0.401 197 P HA 0.166 nan 4.420 nan 0.000 0.271 197 P C -0.602 176.710 177.300 0.020 0.000 1.216 197 P CA -0.140 63.046 63.100 0.143 0.000 0.776 197 P CB 0.680 32.468 31.700 0.147 0.000 0.881 198 R N 1.885 122.339 120.500 -0.077 0.000 2.352 198 R HA 0.422 4.751 4.340 -0.018 0.000 0.304 198 R C -0.814 175.416 176.300 -0.117 0.000 1.104 198 R CA -0.761 55.296 56.100 -0.071 0.000 0.991 198 R CB 1.266 31.533 30.300 -0.054 0.000 1.140 198 R HN 0.259 nan 8.270 nan 0.000 0.540 199 V N 2.596 122.457 119.914 -0.088 0.000 2.407 199 V HA 0.610 4.719 4.120 -0.018 0.000 0.278 199 V C 0.401 176.441 176.094 -0.089 0.000 1.037 199 V CA -0.500 61.744 62.300 -0.094 0.000 0.900 199 V CB 1.333 33.120 31.823 -0.060 0.000 0.983 199 V HN 0.837 nan 8.190 nan 0.000 0.459 203 S N -0.263 115.345 115.700 -0.154 0.000 2.790 203 S HA 0.631 5.090 4.470 -0.018 0.000 0.292 203 S C -0.284 174.255 174.600 -0.101 0.000 1.197 203 S CA -0.374 57.709 58.200 -0.194 0.000 0.851 203 S CB 1.273 64.277 63.200 -0.327 0.000 1.217 203 S HN 0.543 nan 8.310 nan 0.000 0.526 204 F N 0.964 120.894 119.950 -0.033 0.000 2.797 204 F HA 0.543 5.059 4.527 -0.018 0.000 0.302 204 F C 0.713 176.499 175.800 -0.023 0.000 1.130 204 F CA -0.157 57.825 58.000 -0.031 0.000 1.387 204 F CB -0.439 38.534 39.000 -0.045 0.000 1.107 204 F HN 0.251 nan 8.300 nan 0.000 0.577 205 S N -0.104 115.491 115.700 -0.175 0.000 2.578 205 S HA 0.743 5.202 4.470 -0.018 0.000 0.301 205 S C -0.547 174.010 174.600 -0.071 0.000 1.091 205 S CA -0.461 57.691 58.200 -0.079 0.000 1.032 205 S CB 1.345 64.437 63.200 -0.181 0.000 1.064 205 S HN 0.187 nan 8.310 nan 0.000 0.508 206 S N 3.392 119.073 115.700 -0.031 0.000 2.557 206 S HA 0.555 5.014 4.470 -0.018 0.000 0.291 206 S C -0.115 174.468 174.600 -0.030 0.000 1.116 206 S CA -0.689 57.489 58.200 -0.036 0.000 0.992 206 S CB 1.266 64.454 63.200 -0.021 0.000 1.028 206 S HN 0.903 nan 8.310 nan 0.000 0.484 207 N N 1.319 119.996 118.700 -0.037 0.000 1.527 207 N HA -0.194 4.535 4.740 -0.018 0.000 0.109 207 N C 0.610 176.102 175.510 -0.030 0.000 0.829 207 N CA 1.710 54.742 53.050 -0.030 0.000 0.846 207 N CB -0.904 37.571 38.487 -0.019 0.000 0.864 207 N HN 0.931 nan 8.380 nan 0.000 0.691 208 G N -0.679 108.110 108.800 -0.018 0.000 3.709 208 G HA2 0.289 4.238 3.960 -0.018 0.000 0.272 208 G HA3 0.289 4.238 3.960 -0.018 0.000 0.272 208 G C 1.192 176.095 174.900 0.005 0.000 1.259 208 G CA 0.764 45.857 45.100 -0.012 0.000 1.512 208 G HN 0.695 nan 8.290 nan 0.000 0.625 209 S N -0.633 115.072 115.700 0.007 0.000 2.419 209 S HA 0.339 4.798 4.470 -0.018 0.000 0.233 209 S C 1.181 175.815 174.600 0.057 0.000 1.016 209 S CA 0.806 59.023 58.200 0.028 0.000 0.974 209 S CB 0.189 63.407 63.200 0.031 0.000 0.786 209 S HN 0.781 nan 8.310 nan 0.000 0.492 210 A N 0.276 123.136 122.820 0.066 0.000 2.479 210 A HA 0.861 5.170 4.320 -0.018 0.000 0.296 210 A C -0.544 177.098 177.584 0.097 0.000 1.121 210 A CA -1.077 51.036 52.037 0.127 0.000 0.743 210 A CB 1.311 20.482 19.000 0.284 0.000 1.323 210 A HN 0.323 nan 8.150 nan 0.000 0.415 211 R N 0.869 121.456 120.500 0.145 0.000 2.473 211 R HA 0.563 4.892 4.340 -0.018 0.000 0.303 211 R C -1.410 175.018 176.300 0.213 0.000 1.002 211 R CA -0.224 55.946 56.100 0.118 0.000 0.884 211 R CB 0.807 31.151 30.300 0.073 0.000 1.173 211 R HN 0.922 nan 8.270 nan 0.000 0.464 212 H N 3.345 122.457 119.070 0.070 0.000 3.094 212 H HA 0.156 4.701 4.556 -0.018 0.000 0.335 212 H C -2.391 172.969 175.328 0.053 0.000 1.254 212 H CA -1.520 54.591 56.048 0.106 0.000 1.240 212 H CB 2.415 32.337 29.762 0.268 0.000 1.936 212 H HN 0.285 nan 8.280 nan 0.000 0.536 213 P HA -0.145 nan 4.420 nan 0.000 0.217 213 P C 1.494 178.850 177.300 0.093 0.000 1.151 213 P CA 1.418 64.485 63.100 -0.055 0.000 0.849 213 P CB 0.028 31.643 31.700 -0.142 0.000 0.787 214 C N -1.209 118.284 119.300 0.322 0.000 2.385 214 C HA -0.125 4.324 4.460 -0.018 0.000 0.275 214 C C 2.753 177.739 174.990 -0.007 0.000 1.207 214 C CA 1.006 60.147 59.018 0.205 0.000 1.760 214 C CB -1.562 26.371 27.740 0.322 0.000 2.051 214 C HN 0.121 nan 8.230 nan 0.000 0.467 215 V N 1.099 120.970 119.914 -0.071 0.000 2.358 215 V HA -0.179 3.930 4.120 -0.018 0.000 0.246 215 V C 2.680 178.718 176.094 -0.093 0.000 1.047 215 V CA 2.144 64.326 62.300 -0.197 0.000 1.035 215 V CB -1.258 30.433 31.823 -0.220 0.000 0.658 215 V HN 0.613 nan 8.190 nan 0.000 0.452 216 A N 0.057 122.855 122.820 -0.037 0.000 1.902 216 A HA -0.278 4.031 4.320 -0.018 0.000 0.217 216 A C 2.204 179.772 177.584 -0.027 0.000 1.181 216 A CA 2.038 54.058 52.037 -0.029 0.000 0.623 216 A CB -0.859 18.130 19.000 -0.017 0.000 0.818 216 A HN 0.606 nan 8.150 nan 0.000 0.443 217 N N 0.163 118.852 118.700 -0.018 0.000 2.104 217 N HA -0.156 4.573 4.740 -0.018 0.000 0.190 217 N C 1.676 177.171 175.510 -0.025 0.000 1.024 217 N CA 1.991 55.034 53.050 -0.013 0.000 0.853 217 N CB -0.091 38.398 38.487 0.004 0.000 1.008 217 N HN 0.272 nan 8.380 nan 0.000 0.424 218 V N 1.333 121.219 119.914 -0.046 0.000 2.453 218 V HA -0.171 3.938 4.120 -0.018 0.000 0.247 218 V C 2.362 178.423 176.094 -0.055 0.000 1.048 218 V CA 1.358 63.623 62.300 -0.058 0.000 1.049 218 V CB -0.537 31.230 31.823 -0.093 0.000 0.672 218 V HN 0.325 nan 8.190 nan 0.000 0.457 219 Q N -0.184 119.582 119.800 -0.056 0.000 2.050 219 Q HA -0.287 4.042 4.340 -0.018 0.000 0.202 219 Q C 2.388 178.368 176.000 -0.033 0.000 0.980 219 Q CA 1.919 57.694 55.803 -0.046 0.000 0.840 219 Q CB -0.238 28.474 28.738 -0.043 0.000 0.898 219 Q HN 0.673 nan 8.270 nan 0.000 0.424 220 Q N 0.150 119.934 119.800 -0.027 0.000 2.084 220 Q HA -0.175 4.154 4.340 -0.018 0.000 0.202 220 Q C 2.138 178.128 176.000 -0.017 0.000 0.978 220 Q CA 1.469 57.261 55.803 -0.019 0.000 0.844 220 Q CB -0.254 28.475 28.738 -0.014 0.000 0.898 220 Q HN 0.408 nan 8.270 nan 0.000 0.426 221 A N 0.421 123.230 122.820 -0.019 0.000 1.883 221 A HA -0.224 4.085 4.320 -0.018 0.000 0.217 221 A C 2.257 179.830 177.584 -0.019 0.000 1.186 221 A CA 2.032 54.060 52.037 -0.016 0.000 0.624 221 A CB -1.088 17.902 19.000 -0.016 0.000 0.822 221 A HN 0.398 nan 8.150 nan 0.000 0.444 222 T N -0.127 114.411 114.554 -0.027 0.000 2.684 222 T HA -0.066 4.273 4.350 -0.018 0.000 0.267 222 T C 2.200 176.888 174.700 -0.021 0.000 1.036 222 T CA 2.420 64.503 62.100 -0.028 0.000 1.148 222 T CB -0.750 68.096 68.868 -0.037 0.000 0.863 222 T HN 0.789 nan 8.240 nan 0.000 0.436 223 E N 1.258 121.446 120.200 -0.019 0.000 2.058 223 E HA -0.114 4.225 4.350 -0.018 0.000 0.194 223 E C 2.078 178.671 176.600 -0.011 0.000 0.997 223 E CA 1.485 57.876 56.400 -0.015 0.000 0.801 223 E CB -1.100 28.591 29.700 -0.014 0.000 0.746 223 E HN 0.691 nan 8.360 nan 0.000 0.450 224 I N 0.459 121.023 120.570 -0.010 0.000 2.163 224 I HA -0.247 3.912 4.170 -0.018 0.000 0.243 224 I C 2.643 178.757 176.117 -0.005 0.000 1.085 224 I CA 1.336 62.632 61.300 -0.006 0.000 1.347 224 I CB -0.335 37.663 38.000 -0.005 0.000 1.044 224 I HN 0.217 nan 8.210 nan 0.000 0.408 225 V N 0.928 120.838 119.914 -0.007 0.000 2.332 225 V HA -0.293 3.816 4.120 -0.018 0.000 0.248 225 V C 2.573 178.665 176.094 -0.004 0.000 1.055 225 V CA 1.915 64.212 62.300 -0.005 0.000 1.038 225 V CB -0.827 30.991 31.823 -0.008 0.000 0.651 225 V HN 0.390 nan 8.190 nan 0.000 0.450 226 R N 0.274 120.769 120.500 -0.008 0.000 2.092 226 R HA -0.140 4.189 4.340 -0.018 0.000 0.231 226 R C 2.540 178.837 176.300 -0.004 0.000 1.119 226 R CA 1.612 57.708 56.100 -0.007 0.000 0.970 226 R CB -0.424 29.870 30.300 -0.010 0.000 0.864 226 R HN 0.777 nan 8.270 nan 0.000 0.440 227 E N 1.090 121.288 120.200 -0.004 0.000 2.072 227 E HA -0.130 4.209 4.350 -0.018 0.000 0.190 227 E C 1.889 178.489 176.600 -0.000 0.000 0.982 227 E CA 0.844 57.243 56.400 -0.002 0.000 0.803 227 E CB -0.409 29.289 29.700 -0.003 0.000 0.755 227 E HN 0.450 nan 8.360 nan 0.000 0.453 228 R N 0.470 120.971 120.500 0.001 0.000 2.148 228 R HA 0.200 4.529 4.340 -0.018 0.000 0.227 228 R C 1.088 177.391 176.300 0.005 0.000 1.103 228 R CA 1.173 57.275 56.100 0.003 0.000 0.983 228 R CB 0.026 30.328 30.300 0.004 0.000 0.874 228 R HN 0.421 nan 8.270 nan 0.000 0.451 229 A N 0.535 123.357 122.820 0.004 0.000 3.300 229 A HA 0.276 4.585 4.320 -0.018 0.000 0.300 229 A C -2.220 175.368 177.584 0.005 0.000 1.099 229 A CA -1.000 51.041 52.037 0.007 0.000 0.846 229 A CB 0.784 19.790 19.000 0.010 0.000 1.255 229 A HN -0.054 nan 8.150 nan 0.000 0.519 230 P HA -0.081 nan 4.420 nan 0.000 0.237 230 P C 0.632 177.934 177.300 0.003 0.000 1.178 230 P CA 0.856 63.957 63.100 0.002 0.000 0.766 230 P CB 0.040 31.741 31.700 0.001 0.000 0.876 231 K N -1.331 119.073 120.400 0.006 0.000 2.387 231 K HA 0.218 4.528 4.320 -0.018 0.000 0.203 231 K C 0.507 177.114 176.600 0.012 0.000 1.030 231 K CA -0.602 55.690 56.287 0.008 0.000 1.099 231 K CB -0.110 32.396 32.500 0.010 0.000 0.863 231 K HN -0.026 nan 8.250 nan 0.000 0.529 232 L N 2.393 123.623 121.223 0.011 0.000 2.416 232 L HA 0.085 4.414 4.340 -0.018 0.000 0.272 232 L C -0.389 176.484 176.870 0.005 0.000 1.161 232 L CA -0.131 54.717 54.840 0.013 0.000 0.845 232 L CB 1.130 43.196 42.059 0.012 0.000 1.119 232 L HN -0.055 nan 8.230 nan 0.000 0.464 233 V N 6.511 126.429 119.914 0.006 0.000 2.405 233 V HA 0.459 4.568 4.120 -0.018 0.000 0.264 233 V C 0.065 176.148 176.094 -0.018 0.000 1.048 233 V CA -0.072 62.225 62.300 -0.005 0.000 0.966 233 V CB 0.764 32.586 31.823 -0.002 0.000 1.015 233 V HN 0.635 nan 8.190 nan 0.000 0.477 234 V N 4.341 124.241 119.914 -0.024 0.000 3.120 234 V HA 0.765 4.874 4.120 -0.018 0.000 0.303 234 V C -1.950 174.121 176.094 -0.038 0.000 1.238 234 V CA -0.335 61.944 62.300 -0.034 0.000 1.008 234 V CB 2.742 34.548 31.823 -0.027 0.000 1.064 234 V HN 0.933 nan 8.190 nan 0.000 0.434 235 D N 1.705 122.075 120.400 -0.050 0.000 2.655 235 D HA 0.830 5.459 4.640 -0.018 0.000 0.229 235 D C -0.525 175.737 176.300 -0.062 0.000 1.229 235 D CA 0.651 54.620 54.000 -0.051 0.000 0.807 235 D CB 2.426 43.194 40.800 -0.053 0.000 1.514 235 D HN 1.080 nan 8.370 nan 0.000 0.444 236 G N 0.442 109.206 108.800 -0.060 0.000 2.677 236 G HA2 0.529 4.478 3.960 -0.018 0.000 0.291 236 G HA3 0.529 4.478 3.960 -0.018 0.000 0.291 236 G C -1.330 173.527 174.900 -0.071 0.000 1.435 236 G CA -0.653 44.406 45.100 -0.069 0.000 0.826 236 G HN 0.625 nan 8.290 nan 0.000 0.491 237 E N -0.672 119.475 120.200 -0.088 0.000 1.268 237 E HA -0.091 4.248 4.350 -0.018 0.000 0.362 237 E C -0.756 175.786 176.600 -0.096 0.000 0.598 237 E CA 0.817 57.151 56.400 -0.110 0.000 1.365 237 E CB -0.702 28.913 29.700 -0.142 0.000 0.354 237 E HN 0.459 nan 8.360 nan 0.000 0.382 238 L N 2.498 123.659 121.223 -0.103 0.000 2.431 238 L HA 0.328 4.657 4.340 -0.018 0.000 0.266 238 L C 0.493 177.311 176.870 -0.086 0.000 0.978 238 L CA -1.209 53.578 54.840 -0.089 0.000 0.822 238 L CB 1.893 43.895 42.059 -0.096 0.000 1.310 238 L HN 0.542 nan 8.230 nan 0.000 0.409 239 Q N 0.551 120.323 119.800 -0.048 0.000 2.492 239 Q HA 0.041 4.370 4.340 -0.018 0.000 0.238 239 Q C 0.580 176.577 176.000 -0.004 0.000 1.045 239 Q CA 0.090 55.891 55.803 -0.004 0.000 0.934 239 Q CB 0.934 29.694 28.738 0.036 0.000 1.276 239 Q HN 0.516 nan 8.270 nan 0.000 0.521 240 F N 2.139 122.031 119.950 -0.097 0.000 2.126 240 F HA -0.273 4.243 4.527 -0.018 0.000 0.299 240 F C 1.708 177.510 175.800 0.004 0.000 1.096 240 F CA 2.334 60.267 58.000 -0.111 0.000 1.255 240 F CB -0.120 38.792 39.000 -0.146 0.000 0.997 240 F HN 0.764 nan 8.300 nan 0.000 0.479 241 D N 0.394 120.835 120.400 0.069 0.000 2.117 241 D HA -0.173 4.456 4.640 -0.018 0.000 0.197 241 D C 2.100 178.382 176.300 -0.031 0.000 0.987 241 D CA 1.335 55.364 54.000 0.049 0.000 0.829 241 D CB -1.344 39.524 40.800 0.113 0.000 0.961 241 D HN 0.329 nan 8.370 nan 0.000 0.460 242 A N 0.741 123.537 122.820 -0.040 0.000 2.019 242 A HA 0.179 4.488 4.320 -0.018 0.000 0.219 242 A C 2.360 179.888 177.584 -0.094 0.000 1.164 242 A CA 1.993 53.996 52.037 -0.056 0.000 0.644 242 A CB -0.679 18.295 19.000 -0.044 0.000 0.805 242 A HN 0.387 nan 8.150 nan 0.000 0.449 243 A N -2.408 120.324 122.820 -0.147 0.000 2.021 243 A HA 0.278 4.587 4.320 -0.018 0.000 0.216 243 A C 1.662 179.159 177.584 -0.145 0.000 1.163 243 A CA 1.253 53.190 52.037 -0.167 0.000 0.676 243 A CB -0.289 18.572 19.000 -0.231 0.000 0.818 243 A HN 0.679 nan 8.150 nan 0.000 0.453 244 F N -0.813 118.895 119.950 -0.403 0.000 2.728 244 F HA 0.387 4.903 4.527 -0.018 0.000 0.314 244 F C -0.348 175.331 175.800 -0.203 0.000 1.094 244 F CA -0.138 57.633 58.000 -0.381 0.000 1.217 244 F CB 1.197 39.743 39.000 -0.757 0.000 1.056 244 F HN -0.122 nan 8.300 nan 0.000 0.577 245 V N 2.822 122.630 119.914 -0.177 0.000 2.398 245 V HA 0.259 4.368 4.120 -0.018 0.000 0.282 245 V C -1.738 174.284 176.094 -0.119 0.000 1.014 245 V CA -1.296 60.905 62.300 -0.166 0.000 0.838 245 V CB 1.393 33.196 31.823 -0.034 0.000 1.018 245 V HN -0.115 nan 8.190 nan 0.000 0.432 246 P HA -0.121 nan 4.420 nan 0.000 0.216 246 P C 1.661 178.925 177.300 -0.060 0.000 1.150 246 P CA 2.024 65.069 63.100 -0.091 0.000 0.837 246 P CB 0.414 32.059 31.700 -0.092 0.000 0.786 247 E N -0.363 119.807 120.200 -0.051 0.000 2.110 247 E HA -0.155 4.184 4.350 -0.018 0.000 0.193 247 E C 2.058 178.644 176.600 -0.023 0.000 0.988 247 E CA 1.759 58.140 56.400 -0.031 0.000 0.804 247 E CB -1.727 27.960 29.700 -0.022 0.000 0.745 247 E HN 0.075 nan 8.360 nan 0.000 0.458 248 V N 0.750 120.651 119.914 -0.023 0.000 2.379 248 V HA -0.033 4.076 4.120 -0.018 0.000 0.245 248 V C 2.969 179.050 176.094 -0.021 0.000 1.044 248 V CA 1.518 63.811 62.300 -0.012 0.000 1.036 248 V CB -0.619 31.204 31.823 -0.000 0.000 0.664 248 V HN 0.656 nan 8.190 nan 0.000 0.453 249 A N 0.305 123.103 122.820 -0.036 0.000 1.940 249 A HA -0.173 4.136 4.320 -0.018 0.000 0.219 249 A C 2.436 180.002 177.584 -0.031 0.000 1.176 249 A CA 2.171 54.184 52.037 -0.040 0.000 0.631 249 A CB -0.764 18.203 19.000 -0.054 0.000 0.814 249 A HN 0.572 nan 8.150 nan 0.000 0.446 250 A N -1.169 121.634 122.820 -0.029 0.000 1.883 250 A HA -0.139 4.170 4.320 -0.018 0.000 0.217 250 A C 2.248 179.823 177.584 -0.016 0.000 1.186 250 A CA 2.142 54.165 52.037 -0.022 0.000 0.624 250 A CB -0.731 18.256 19.000 -0.021 0.000 0.822 250 A HN 0.522 nan 8.150 nan 0.000 0.444 251 Q N -0.547 119.245 119.800 -0.013 0.000 1.994 251 Q HA -0.063 4.266 4.340 -0.018 0.000 0.198 251 Q C 2.293 178.288 176.000 -0.008 0.000 0.976 251 Q CA 1.641 57.440 55.803 -0.008 0.000 0.828 251 Q CB -0.541 28.195 28.738 -0.003 0.000 0.894 251 Q HN 0.827 nan 8.270 nan 0.000 0.432 252 K N -0.076 120.318 120.400 -0.009 0.000 2.167 252 K HA 0.196 4.505 4.320 -0.018 0.000 0.203 252 K C 0.714 177.305 176.600 -0.015 0.000 1.052 252 K CA 0.944 57.226 56.287 -0.008 0.000 0.956 252 K CB 0.339 32.835 32.500 -0.006 0.000 0.735 252 K HN 0.250 nan 8.250 nan 0.000 0.451 253 A N 1.387 124.194 122.820 -0.020 0.000 3.409 253 A HA 0.231 4.540 4.320 -0.018 0.000 0.282 253 A C -2.259 175.310 177.584 -0.025 0.000 1.064 253 A CA -0.927 51.095 52.037 -0.025 0.000 0.889 253 A CB 0.503 19.483 19.000 -0.033 0.000 1.251 253 A HN -0.096 nan 8.150 nan 0.000 0.538 254 P HA -0.146 nan 4.420 nan 0.000 0.217 254 P C 1.278 178.566 177.300 -0.020 0.000 1.150 254 P CA 1.845 64.933 63.100 -0.019 0.000 0.832 254 P CB 0.243 31.934 31.700 -0.015 0.000 0.787 255 A N -0.407 122.401 122.820 -0.020 0.000 2.238 255 A HA 0.083 4.392 4.320 -0.018 0.000 0.208 255 A C 1.323 178.894 177.584 -0.023 0.000 1.177 255 A CA 0.061 52.087 52.037 -0.019 0.000 0.804 255 A CB -1.042 17.948 19.000 -0.017 0.000 0.823 255 A HN 0.208 nan 8.150 nan 0.000 0.482 256 S N 1.263 116.946 115.700 -0.028 0.000 2.546 256 S HA 0.193 4.652 4.470 -0.018 0.000 0.290 256 S C -1.000 173.581 174.600 -0.032 0.000 1.262 256 S CA -0.829 57.351 58.200 -0.033 0.000 1.083 256 S CB 0.626 63.802 63.200 -0.041 0.000 0.859 256 S HN 0.342 nan 8.310 nan 0.000 0.495 257 P HA 0.024 nan 4.420 nan 0.000 0.237 257 P C 1.135 178.416 177.300 -0.031 0.000 1.178 257 P CA 0.539 63.623 63.100 -0.026 0.000 0.766 257 P CB 0.057 31.744 31.700 -0.022 0.000 0.876 258 L N -0.919 120.279 121.223 -0.041 0.000 2.179 258 L HA -0.031 4.298 4.340 -0.018 0.000 0.208 258 L C 1.031 177.870 176.870 -0.052 0.000 1.096 258 L CA 0.682 55.493 54.840 -0.049 0.000 0.779 258 L CB -1.060 40.961 42.059 -0.064 0.000 0.922 258 L HN -0.020 nan 8.230 nan 0.000 0.443 259 Q N -0.395 119.374 119.800 -0.050 0.000 2.475 259 Q HA -0.235 4.094 4.340 -0.018 0.000 0.280 259 Q C 0.909 176.866 176.000 -0.071 0.000 1.234 259 Q CA 0.288 56.059 55.803 -0.052 0.000 0.873 259 Q CB -2.051 26.662 28.738 -0.043 0.000 1.256 259 Q HN 0.677 nan 8.270 nan 0.000 0.475 260 G N 0.201 108.951 108.800 -0.082 0.000 2.283 260 G HA2 -0.349 3.600 3.960 -0.018 0.000 0.280 260 G HA3 -0.349 3.600 3.960 -0.018 0.000 0.280 260 G C 0.123 174.937 174.900 -0.144 0.000 1.029 260 G CA 0.948 45.980 45.100 -0.113 0.000 0.840 260 G HN 0.407 nan 8.290 nan 0.000 0.505 261 K N -0.095 120.241 120.400 -0.106 0.000 3.202 261 K HA 0.571 4.880 4.320 -0.018 0.000 0.206 261 K C 0.758 177.321 176.600 -0.061 0.000 1.142 261 K CA 0.098 56.327 56.287 -0.098 0.000 0.979 261 K CB 1.087 33.545 32.500 -0.070 0.000 0.863 261 K HN 0.506 nan 8.250 nan 0.000 0.479 262 A N 1.708 124.492 122.820 -0.061 0.000 2.450 262 A HA 0.092 4.401 4.320 -0.018 0.000 0.255 262 A C 0.641 178.201 177.584 -0.040 0.000 1.096 262 A CA -0.280 51.717 52.037 -0.068 0.000 0.778 262 A CB 0.063 19.008 19.000 -0.092 0.000 1.031 262 A HN 0.590 nan 8.150 nan 0.000 0.494 263 N N 1.186 119.793 118.700 -0.155 0.000 2.197 263 N HA 0.169 4.898 4.740 -0.018 0.000 0.201 263 N C -0.185 174.966 175.510 -0.599 0.000 1.148 263 N CA 0.330 53.203 53.050 -0.296 0.000 0.883 263 N CB 0.138 38.449 38.487 -0.293 0.000 1.012 263 N HN 0.292 nan 8.380 nan 0.000 0.507 267 F N 6.050 125.952 119.950 -0.079 0.000 2.382 267 F HA 0.493 5.009 4.527 -0.018 0.000 0.331 267 F C -0.806 174.969 175.800 -0.041 0.000 1.121 267 F CA -1.655 56.297 58.000 -0.080 0.000 1.183 267 F CB 1.064 40.009 39.000 -0.091 0.000 1.207 267 F HN 0.307 nan 8.300 nan 0.000 0.555 268 P HA 0.035 nan 4.420 nan 0.000 0.240 268 P C -0.569 176.783 177.300 0.087 0.000 1.190 268 P CA 0.594 63.736 63.100 0.068 0.000 0.781 268 P CB 0.400 32.116 31.700 0.026 0.000 0.931 269 S N -2.028 113.744 115.700 0.119 0.000 2.588 269 S HA 0.291 4.750 4.470 -0.018 0.000 0.269 269 S C 0.314 174.957 174.600 0.070 0.000 1.157 269 S CA -0.767 57.484 58.200 0.084 0.000 0.824 269 S CB 0.800 64.045 63.200 0.076 0.000 1.126 269 S HN -0.136 nan 8.310 nan 0.000 0.464 270 L N 1.533 122.783 121.223 0.046 0.000 2.056 270 L HA 0.120 4.449 4.340 -0.018 0.000 0.207 270 L C 2.378 179.254 176.870 0.010 0.000 1.078 270 L CA 1.992 56.848 54.840 0.027 0.000 0.749 270 L CB -1.229 40.849 42.059 0.032 0.000 0.901 270 L HN 0.931 nan 8.230 nan 0.000 0.433 271 E N -0.444 119.767 120.200 0.019 0.000 2.065 271 E HA -0.304 4.035 4.350 -0.018 0.000 0.201 271 E C 2.131 178.727 176.600 -0.008 0.000 1.016 271 E CA 1.547 57.951 56.400 0.007 0.000 0.818 271 E CB -0.379 29.333 29.700 0.020 0.000 0.749 271 E HN 0.652 nan 8.360 nan 0.000 0.453 272 A N 0.924 123.762 122.820 0.029 0.000 1.873 272 A HA -0.057 4.252 4.320 -0.018 0.000 0.215 272 A C 2.426 179.947 177.584 -0.105 0.000 1.186 272 A CA 1.664 53.744 52.037 0.072 0.000 0.616 272 A CB -1.037 18.094 19.000 0.218 0.000 0.823 272 A HN 0.363 nan 8.150 nan 0.000 0.442 273 G N -0.215 108.413 108.800 -0.286 0.000 2.404 273 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.215 273 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.215 273 G C 1.508 176.174 174.900 -0.390 0.000 1.174 273 G CA 1.266 45.842 45.100 -0.874 0.000 0.780 273 G HN 0.604 nan 8.290 nan 0.000 0.537 274 N N 0.318 118.953 118.700 -0.108 0.000 2.058 274 N HA -0.033 4.696 4.740 -0.018 0.000 0.191 274 N C 2.233 177.669 175.510 -0.123 0.000 1.037 274 N CA 1.097 54.176 53.050 0.049 0.000 0.848 274 N CB -0.220 38.302 38.487 0.057 0.000 1.021 274 N HN 0.349 nan 8.380 nan 0.000 0.422 275 I N -0.181 120.304 120.570 -0.142 0.000 2.208 275 I HA -0.207 3.952 4.170 -0.018 0.000 0.245 275 I C 2.296 178.281 176.117 -0.220 0.000 1.097 275 I CA 1.386 62.584 61.300 -0.171 0.000 1.363 275 I CB -0.652 37.286 38.000 -0.103 0.000 1.051 275 I HN 0.297 nan 8.210 nan 0.000 0.413 276 G N 0.520 109.186 108.800 -0.224 0.000 2.404 276 G HA2 -0.313 3.636 3.960 -0.018 0.000 0.214 276 G HA3 -0.313 3.636 3.960 -0.018 0.000 0.214 276 G C 1.603 176.450 174.900 -0.088 0.000 1.189 276 G CA 0.957 45.951 45.100 -0.176 0.000 0.789 276 G HN 0.538 nan 8.290 nan 0.000 0.533 277 Y N 1.306 121.519 120.300 -0.146 0.000 2.207 277 Y HA -0.005 4.535 4.550 -0.018 0.000 0.287 277 Y C 2.524 178.314 175.900 -0.183 0.000 1.156 277 Y CA 1.911 59.988 58.100 -0.038 0.000 1.182 277 Y CB -0.276 38.075 38.460 -0.181 0.000 0.979 277 Y HN 0.138 nan 8.280 nan 0.000 0.521 278 K N 0.626 120.435 120.400 -0.985 0.000 2.097 278 K HA -0.055 4.254 4.320 -0.018 0.000 0.205 278 K C 2.060 178.446 176.600 -0.357 0.000 1.050 278 K CA 1.708 57.534 56.287 -0.769 0.000 0.938 278 K CB -0.214 31.876 32.500 -0.683 0.000 0.718 278 K HN 0.418 nan 8.250 nan 0.000 0.442 279 I N 0.916 121.332 120.570 -0.257 0.000 2.226 279 I HA -0.281 3.878 4.170 -0.018 0.000 0.245 279 I C 2.475 178.521 176.117 -0.118 0.000 1.100 279 I CA 1.035 62.241 61.300 -0.157 0.000 1.374 279 I CB -0.363 37.555 38.000 -0.136 0.000 1.057 279 I HN 0.155 nan 8.210 nan 0.000 0.413 280 A N 1.162 123.914 122.820 -0.114 0.000 1.883 280 A HA -0.293 4.016 4.320 -0.018 0.000 0.217 280 A C 2.264 179.836 177.584 -0.020 0.000 1.186 280 A CA 2.125 54.098 52.037 -0.106 0.000 0.624 280 A CB -0.824 18.063 19.000 -0.188 0.000 0.822 280 A HN 0.647 nan 8.150 nan 0.000 0.444 281 Q N -1.520 118.243 119.800 -0.061 0.000 2.079 281 Q HA -0.103 4.226 4.340 -0.018 0.000 0.200 281 Q C 2.024 178.013 176.000 -0.018 0.000 0.974 281 Q CA 1.201 56.999 55.803 -0.007 0.000 0.840 281 Q CB -0.253 28.459 28.738 -0.043 0.000 0.898 281 Q HN 0.406 nan 8.270 nan 0.000 0.430 282 R N 0.548 121.007 120.500 -0.069 0.000 2.100 282 R HA 0.178 4.507 4.340 -0.018 0.000 0.220 282 R C 2.196 178.479 176.300 -0.029 0.000 1.091 282 R CA 0.811 56.878 56.100 -0.055 0.000 0.986 282 R CB -0.215 30.035 30.300 -0.084 0.000 0.888 282 R HN 0.350 nan 8.270 nan 0.000 0.444 283 L N -1.050 120.157 121.223 -0.027 0.000 2.408 283 L HA 0.204 4.533 4.340 -0.018 0.000 0.215 283 L C 2.029 178.917 176.870 0.030 0.000 1.081 283 L CA 0.867 55.703 54.840 -0.006 0.000 0.840 283 L CB -0.242 41.806 42.059 -0.019 0.000 1.002 283 L HN 0.209 nan 8.230 nan 0.000 0.468 284 G N -1.011 107.827 108.800 0.062 0.000 2.838 284 G HA2 0.225 4.174 3.960 -0.018 0.000 0.210 284 G HA3 0.225 4.174 3.960 -0.018 0.000 0.210 284 G C 1.259 176.268 174.900 0.182 0.000 1.153 284 G CA 0.531 45.728 45.100 0.161 0.000 0.778 284 G HN 0.437 nan 8.290 nan 0.000 0.539 285 G N -1.127 107.734 108.800 0.100 0.000 2.160 285 G HA2 -0.312 3.637 3.960 -0.018 0.000 0.251 285 G HA3 -0.312 3.637 3.960 -0.018 0.000 0.251 285 G C 0.065 174.954 174.900 -0.018 0.000 1.008 285 G CA 0.176 45.291 45.100 0.025 0.000 0.724 285 G HN 0.407 nan 8.290 nan 0.000 0.514 286 Y N -0.227 120.052 120.300 -0.035 0.000 2.301 286 Y HA 0.553 5.092 4.550 -0.018 0.000 0.325 286 Y C 1.086 176.965 175.900 -0.036 0.000 1.203 286 Y CA -0.475 57.600 58.100 -0.042 0.000 1.255 286 Y CB 0.834 39.242 38.460 -0.087 0.000 1.232 286 Y HN 0.242 nan 8.280 nan 0.000 0.501 287 R N 2.150 122.703 120.500 0.088 0.000 2.265 287 R HA 0.687 5.016 4.340 -0.018 0.000 0.319 287 R C -1.172 175.194 176.300 0.110 0.000 1.006 287 R CA -0.511 55.633 56.100 0.072 0.000 0.880 287 R CB 0.529 30.849 30.300 0.034 0.000 1.077 287 R HN 0.767 nan 8.270 nan 0.000 0.454 288 A N 5.163 128.043 122.820 0.100 0.000 2.444 288 A HA 0.317 4.626 4.320 -0.018 0.000 0.332 288 A C -0.572 177.155 177.584 0.239 0.000 1.430 288 A CA -0.644 51.455 52.037 0.103 0.000 0.975 288 A CB 0.675 19.624 19.000 -0.085 0.000 1.147 288 A HN 0.526 nan 8.150 nan 0.000 0.524 289 V N 3.375 123.427 119.914 0.230 0.000 2.427 289 V HA 0.623 4.732 4.120 -0.018 0.000 0.268 289 V C 1.127 177.311 176.094 0.150 0.000 1.046 289 V CA 1.191 63.589 62.300 0.165 0.000 0.970 289 V CB -0.264 31.609 31.823 0.084 0.000 1.001 289 V HN 1.589 nan 8.190 nan 0.000 0.476 290 G N 6.674 115.525 108.800 0.084 0.000 2.390 290 G HA2 -0.054 3.895 3.960 -0.018 0.000 0.202 290 G HA3 -0.054 3.895 3.960 -0.018 0.000 0.202 290 G C -2.927 171.845 174.900 -0.213 0.000 1.210 290 G CA -0.172 44.846 45.100 -0.137 0.000 1.271 290 G HN 0.661 nan 8.290 nan 0.000 0.543 291 P HA 0.580 nan 4.420 nan 0.000 0.278 291 P C -0.405 176.614 177.300 -0.468 0.000 1.266 291 P CA -0.452 62.055 63.100 -0.987 0.000 0.807 291 P CB 0.950 31.777 31.700 -1.455 0.000 1.094 292 L N 1.482 122.478 121.223 -0.379 0.000 2.281 292 L HA 0.247 4.576 4.340 -0.018 0.000 0.285 292 L C 0.763 177.610 176.870 -0.037 0.000 1.074 292 L CA -0.892 53.775 54.840 -0.288 0.000 0.817 292 L CB 0.180 42.076 42.059 -0.273 0.000 1.168 292 L HN 0.199 nan 8.230 nan 0.000 0.434 293 I N 3.756 124.466 120.570 0.234 0.000 2.634 293 I HA 0.089 4.249 4.170 -0.018 0.000 0.284 293 I C 0.361 176.532 176.117 0.089 0.000 1.124 293 I CA 0.193 61.552 61.300 0.099 0.000 1.417 293 I CB 0.871 38.890 38.000 0.032 0.000 1.396 293 I HN 0.741 nan 8.210 nan 0.000 0.571 294 Q N 3.216 123.030 119.800 0.024 0.000 2.495 294 Q HA 0.702 5.031 4.340 -0.018 0.000 0.287 294 Q C 0.199 176.197 176.000 -0.003 0.000 1.078 294 Q CA -0.573 55.242 55.803 0.020 0.000 0.793 294 Q CB 2.356 31.115 28.738 0.035 0.000 1.459 294 Q HN 0.803 nan 8.270 nan 0.000 0.422 295 G N 0.098 108.894 108.800 -0.006 0.000 2.218 295 G HA2 -0.186 3.763 3.960 -0.018 0.000 0.216 295 G HA3 -0.186 3.763 3.960 -0.018 0.000 0.216 295 G C -0.195 174.688 174.900 -0.029 0.000 0.994 295 G CA -0.099 44.994 45.100 -0.013 0.000 0.637 295 G HN 0.418 nan 8.290 nan 0.000 0.505 296 L N 0.575 121.770 121.223 -0.047 0.000 2.399 296 L HA 0.648 4.977 4.340 -0.018 0.000 0.265 296 L C 2.010 178.841 176.870 -0.065 0.000 1.089 296 L CA -0.156 54.643 54.840 -0.070 0.000 0.802 296 L CB 1.309 43.303 42.059 -0.108 0.000 1.180 296 L HN 0.161 nan 8.230 nan 0.000 0.454 297 A N 1.572 124.349 122.820 -0.072 0.000 2.168 297 A HA 0.394 4.703 4.320 -0.018 0.000 0.215 297 A C 0.728 178.266 177.584 -0.076 0.000 1.152 297 A CA 1.271 53.270 52.037 -0.064 0.000 0.716 297 A CB -0.288 18.674 19.000 -0.063 0.000 0.794 297 A HN 0.755 nan 8.150 nan 0.000 0.465 298 A N -1.352 121.406 122.820 -0.104 0.000 2.608 298 A HA 0.653 4.962 4.320 -0.018 0.000 0.292 298 A C -3.179 174.303 177.584 -0.169 0.000 1.066 298 A CA -1.255 50.711 52.037 -0.119 0.000 0.676 298 A CB 0.357 19.281 19.000 -0.128 0.000 1.277 298 A HN 0.025 nan 8.150 nan 0.000 0.413 302 D N 1.621 122.058 120.400 0.062 0.000 2.425 302 D HA 0.440 5.069 4.640 -0.018 0.000 0.240 302 D C -0.508 175.805 176.300 0.021 0.000 1.080 302 D CA -0.344 53.667 54.000 0.019 0.000 0.836 302 D CB 0.887 41.684 40.800 -0.005 0.000 1.125 302 D HN 0.306 nan 8.370 nan 0.000 0.525 303 L N 1.891 123.137 121.223 0.039 0.000 2.439 303 L HA 0.386 4.715 4.340 -0.018 0.000 0.259 303 L C 0.844 177.742 176.870 0.047 0.000 1.129 303 L CA -0.781 54.088 54.840 0.048 0.000 0.803 303 L CB 1.302 43.401 42.059 0.068 0.000 1.161 303 L HN 0.360 nan 8.230 nan 0.000 0.462 304 S N -0.188 115.547 115.700 0.060 0.000 2.580 304 S HA 0.178 4.637 4.470 -0.018 0.000 0.274 304 S C 1.127 175.757 174.600 0.051 0.000 1.329 304 S CA -0.367 57.870 58.200 0.061 0.000 1.036 304 S CB 0.730 63.977 63.200 0.079 0.000 0.919 304 S HN 0.564 nan 8.310 nan 0.000 0.515 305 R N 2.709 123.236 120.500 0.044 0.000 2.193 305 R HA -0.031 4.298 4.340 -0.018 0.000 0.229 305 R C 1.799 178.122 176.300 0.038 0.000 1.110 305 R CA 1.228 57.351 56.100 0.038 0.000 0.988 305 R CB -0.323 29.997 30.300 0.033 0.000 0.871 305 R HN 0.728 nan 8.270 nan 0.000 0.458 306 G N 0.400 109.225 108.800 0.042 0.000 3.284 306 G HA2 0.015 3.964 3.960 -0.018 0.000 0.236 306 G HA3 0.015 3.964 3.960 -0.018 0.000 0.236 306 G C 0.550 175.474 174.900 0.041 0.000 1.158 306 G CA -0.298 44.826 45.100 0.039 0.000 0.774 306 G HN 0.392 nan 8.290 nan 0.000 0.545 307 C N 1.127 120.455 119.300 0.046 0.000 2.775 307 C HA 0.605 5.054 4.460 -0.018 0.000 0.391 307 C C 1.140 176.150 174.990 0.034 0.000 1.295 307 C CA -0.614 58.433 59.018 0.047 0.000 2.119 307 C CB 0.326 28.099 27.740 0.054 0.000 2.705 307 C HN 0.441 nan 8.230 nan 0.000 0.710 308 S N 1.459 117.176 115.700 0.029 0.000 2.687 308 S HA 0.472 4.931 4.470 -0.018 0.000 0.283 308 S C 0.724 175.327 174.600 0.005 0.000 1.170 308 S CA -0.426 57.782 58.200 0.013 0.000 1.008 308 S CB 1.254 64.458 63.200 0.007 0.000 1.026 308 S HN 0.850 nan 8.310 nan 0.000 0.541 309 V N 1.129 121.036 119.914 -0.012 0.000 2.324 309 V HA -0.207 3.902 4.120 -0.018 0.000 0.250 309 V C 2.943 179.010 176.094 -0.045 0.000 1.060 309 V CA 2.504 64.786 62.300 -0.031 0.000 1.042 309 V CB -1.107 30.687 31.823 -0.048 0.000 0.650 309 V HN 0.969 nan 8.190 nan 0.000 0.450 310 Q N 0.284 120.051 119.800 -0.054 0.000 2.084 310 Q HA -0.215 4.114 4.340 -0.018 0.000 0.202 310 Q C 2.082 178.070 176.000 -0.020 0.000 0.978 310 Q CA 2.026 57.790 55.803 -0.065 0.000 0.844 310 Q CB -0.318 28.384 28.738 -0.060 0.000 0.898 310 Q HN 0.714 nan 8.270 nan 0.000 0.426 311 E N -0.342 119.863 120.200 0.008 0.000 2.085 311 E HA -0.176 4.163 4.350 -0.018 0.000 0.194 311 E C 1.979 178.607 176.600 0.047 0.000 0.994 311 E CA 1.411 57.832 56.400 0.035 0.000 0.801 311 E CB -0.197 29.533 29.700 0.051 0.000 0.743 311 E HN 0.437 nan 8.360 nan 0.000 0.453 312 I N 0.843 121.445 120.570 0.053 0.000 2.142 312 I HA -0.297 3.862 4.170 -0.018 0.000 0.240 312 I C 2.373 178.559 176.117 0.115 0.000 1.078 312 I CA 1.122 62.482 61.300 0.100 0.000 1.343 312 I CB -0.320 37.737 38.000 0.095 0.000 1.046 312 I HN 0.116 nan 8.210 nan 0.000 0.405 313 I N 1.063 121.674 120.570 0.067 0.000 2.163 313 I HA -0.318 3.841 4.170 -0.018 0.000 0.243 313 I C 2.675 178.841 176.117 0.081 0.000 1.085 313 I CA 1.983 63.333 61.300 0.083 0.000 1.347 313 I CB -0.473 37.516 38.000 -0.018 0.000 1.044 313 I HN 0.394 nan 8.210 nan 0.000 0.408 314 E N 0.772 120.998 120.200 0.044 0.000 2.216 314 E HA -0.204 4.135 4.350 -0.018 0.000 0.192 314 E C 2.213 178.829 176.600 0.026 0.000 0.988 314 E CA 0.657 57.079 56.400 0.036 0.000 0.834 314 E CB -0.376 29.338 29.700 0.023 0.000 0.772 314 E HN 0.343 nan 8.360 nan 0.000 0.479 315 L N 1.855 123.093 121.223 0.026 0.000 2.017 315 L HA -0.037 4.292 4.340 -0.018 0.000 0.208 315 L C 2.495 179.361 176.870 -0.007 0.000 1.073 315 L CA 2.116 56.947 54.840 -0.015 0.000 0.745 315 L CB -0.796 41.259 42.059 -0.007 0.000 0.894 315 L HN 0.192 nan 8.230 nan 0.000 0.432 316 A N -0.435 122.425 122.820 0.066 0.000 1.908 316 A HA -0.199 4.110 4.320 -0.018 0.000 0.218 316 A C 2.281 179.898 177.584 0.055 0.000 1.181 316 A CA 2.147 54.235 52.037 0.084 0.000 0.627 316 A CB -0.919 18.200 19.000 0.198 0.000 0.818 316 A HN 0.521 nan 8.150 nan 0.000 0.445 317 L N -0.146 121.113 121.223 0.059 0.000 2.005 317 L HA -0.166 4.163 4.340 -0.018 0.000 0.207 317 L C 2.755 179.629 176.870 0.006 0.000 1.072 317 L CA 1.717 56.583 54.840 0.044 0.000 0.744 317 L CB -0.794 41.298 42.059 0.055 0.000 0.895 317 L HN 0.473 nan 8.230 nan 0.000 0.433 318 V N -2.617 117.287 119.914 -0.016 0.000 2.427 318 V HA -0.118 3.991 4.120 -0.018 0.000 0.248 318 V C 2.547 178.605 176.094 -0.061 0.000 1.051 318 V CA 1.434 63.706 62.300 -0.047 0.000 1.048 318 V CB -1.171 30.615 31.823 -0.062 0.000 0.666 318 V HN 0.307 nan 8.190 nan 0.000 0.456 319 A N 0.601 123.378 122.820 -0.072 0.000 2.019 319 A HA 0.168 4.477 4.320 -0.018 0.000 0.219 319 A C 2.344 179.935 177.584 0.012 0.000 1.164 319 A CA 2.020 54.033 52.037 -0.040 0.000 0.644 319 A CB -0.776 18.224 19.000 -0.001 0.000 0.805 319 A HN 1.002 nan 8.150 nan 0.000 0.449 320 A N -1.050 121.772 122.820 0.002 0.000 2.132 320 A HA 0.303 4.612 4.320 -0.018 0.000 0.213 320 A C 2.007 179.588 177.584 -0.005 0.000 1.154 320 A CA 0.936 52.975 52.037 0.004 0.000 0.753 320 A CB -0.360 18.648 19.000 0.014 0.000 0.826 320 A HN 0.257 nan 8.150 nan 0.000 0.469 321 V N 0.841 120.746 119.914 -0.015 0.000 2.307 321 V HA -0.077 4.033 4.120 -0.018 0.000 0.245 321 V C -1.408 174.670 176.094 -0.027 0.000 1.045 321 V CA 1.142 63.426 62.300 -0.026 0.000 1.024 321 V CB -1.398 30.400 31.823 -0.042 0.000 0.651 321 V HN 0.347 nan 8.190 nan 0.000 0.449 322 P HA 0.296 nan 4.420 nan 0.000 0.258 322 P C -0.227 177.063 177.300 -0.016 0.000 1.187 322 P CA 1.116 64.203 63.100 -0.022 0.000 0.767 322 P CB 0.099 31.793 31.700 -0.011 0.000 0.770 323 R N 0.000 120.490 120.500 -0.017 0.000 2.786 323 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 323 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 323 R CB 0.000 nan 30.300 nan 0.000 0.687 323 R HN 0.000 nan 8.270 nan 0.000 0.535