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 2q22_1_B DATA FIRST_RESID 8 DATA SEQUENCE NLTTADAKKI LNKFNCLDIA PILKPSEKES VRRALILITK LSDYQILGIC DATA SEQUENCE ADTADEGLLA XKTYSHALGY EVPXDLPVVE GPVYIKLNGK NGLCYLDSYA DATA SEQUENCE GHHRGVLVSC QSYYEGGINE XYGHLPLDLF V 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.506 175.510 -0.007 0.000 1.280 8 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 8 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 9 L N 1.302 122.519 121.223 -0.009 0.000 2.309 9 L HA 0.573 4.913 4.340 0.000 0.000 0.282 9 L C 0.716 177.580 176.870 -0.010 0.000 1.036 9 L CA -0.081 54.753 54.840 -0.010 0.000 0.806 9 L CB 1.321 43.371 42.059 -0.014 0.000 1.220 9 L HN 0.732 nan 8.230 nan 0.000 0.429 10 T N -0.333 114.216 114.554 -0.008 0.000 2.899 10 T HA 0.203 4.553 4.350 0.000 0.000 0.284 10 T C 1.116 175.812 174.700 -0.007 0.000 1.004 10 T CA -0.106 61.991 62.100 -0.006 0.000 1.043 10 T CB 0.994 69.860 68.868 -0.002 0.000 1.013 10 T HN 0.662 nan 8.240 nan 0.000 0.518 11 T N 1.601 116.153 114.554 -0.004 0.000 2.759 11 T HA -0.067 4.283 4.350 0.000 0.000 0.269 11 T C 2.350 177.050 174.700 0.000 0.000 1.042 11 T CA 1.496 63.594 62.100 -0.004 0.000 1.140 11 T CB -0.794 68.077 68.868 0.004 0.000 0.864 11 T HN 0.820 nan 8.240 nan 0.000 0.455 12 A N 1.633 124.456 122.820 0.005 0.000 1.933 12 A HA -0.138 4.182 4.320 0.000 0.000 0.218 12 A C 2.151 179.739 177.584 0.006 0.000 1.175 12 A CA 1.636 53.679 52.037 0.010 0.000 0.628 12 A CB -0.549 18.457 19.000 0.011 0.000 0.814 12 A HN 0.316 nan 8.150 nan 0.000 0.444 13 D N -0.072 120.327 120.400 -0.000 0.000 2.117 13 D HA -0.012 4.628 4.640 0.000 0.000 0.198 13 D C 2.291 178.585 176.300 -0.010 0.000 0.982 13 D CA 1.433 55.431 54.000 -0.003 0.000 0.828 13 D CB -0.371 40.426 40.800 -0.005 0.000 0.967 13 D HN 0.382 nan 8.370 nan 0.000 0.464 14 A N 1.103 123.909 122.820 -0.023 0.000 1.883 14 A HA -0.220 4.100 4.320 0.000 0.000 0.217 14 A C 2.066 179.606 177.584 -0.073 0.000 1.186 14 A CA 1.557 53.563 52.037 -0.052 0.000 0.624 14 A CB -0.385 18.577 19.000 -0.064 0.000 0.822 14 A HN 0.155 nan 8.150 nan 0.000 0.444 15 K N -0.441 119.933 120.400 -0.044 0.000 2.097 15 K HA -0.155 4.165 4.320 0.000 0.000 0.205 15 K C 2.200 178.818 176.600 0.030 0.000 1.050 15 K CA 1.549 57.828 56.287 -0.014 0.000 0.938 15 K CB -0.151 32.380 32.500 0.052 0.000 0.718 15 K HN 0.540 nan 8.250 nan 0.000 0.442 16 K N 1.529 121.944 120.400 0.026 0.000 2.032 16 K HA -0.152 4.168 4.320 0.000 0.000 0.209 16 K C 1.996 178.624 176.600 0.046 0.000 1.048 16 K CA 1.332 57.640 56.287 0.035 0.000 0.927 16 K CB -0.112 32.400 32.500 0.020 0.000 0.712 16 K HN 0.024 nan 8.250 nan 0.000 0.441 17 I N 1.046 121.638 120.570 0.037 0.000 2.163 17 I HA -0.306 3.864 4.170 0.000 0.000 0.243 17 I C 2.202 178.425 176.117 0.176 0.000 1.085 17 I CA 1.246 62.591 61.300 0.075 0.000 1.347 17 I CB -0.183 37.844 38.000 0.045 0.000 1.044 17 I HN 0.212 nan 8.210 nan 0.000 0.408 18 L N 0.278 121.551 121.223 0.082 0.000 2.201 18 L HA -0.153 4.187 4.340 0.000 0.000 0.212 18 L C 1.936 179.003 176.870 0.327 0.000 1.105 18 L CA 0.878 55.780 54.840 0.103 0.000 0.775 18 L CB -0.632 41.191 42.059 -0.395 0.000 0.913 18 L HN 0.318 nan 8.230 nan 0.000 0.440 19 N N 0.360 119.202 118.700 0.237 0.000 2.459 19 N HA -0.106 4.634 4.740 0.000 0.000 0.181 19 N C 1.535 177.134 175.510 0.148 0.000 1.046 19 N CA 0.715 53.900 53.050 0.225 0.000 0.904 19 N CB -0.018 38.563 38.487 0.157 0.000 0.964 19 N HN 0.334 nan 8.380 nan 0.000 0.444 20 K N -0.308 120.151 120.400 0.098 0.000 2.281 20 K HA -0.069 4.251 4.320 0.000 0.000 0.203 20 K C 0.644 177.103 176.600 -0.236 0.000 1.046 20 K CA 0.906 57.126 56.287 -0.113 0.000 0.938 20 K CB -0.132 32.208 32.500 -0.267 0.000 0.737 20 K HN 0.197 nan 8.250 nan 0.000 0.458 21 F N 0.638 120.621 119.950 0.055 0.000 2.727 21 F HA 0.088 4.615 4.527 0.000 0.000 0.302 21 F C 0.586 176.422 175.800 0.060 0.000 1.097 21 F CA -0.841 57.196 58.000 0.062 0.000 1.330 21 F CB -0.428 38.617 39.000 0.074 0.000 1.084 21 F HN -0.073 nan 8.300 nan 0.000 0.578 22 N N -0.080 118.742 118.700 0.203 0.000 2.294 22 N HA -0.114 4.626 4.740 0.000 0.000 0.263 22 N C 0.606 176.165 175.510 0.081 0.000 1.281 22 N CA 0.581 53.706 53.050 0.124 0.000 0.846 22 N CB 0.157 38.698 38.487 0.089 0.000 1.061 22 N HN 0.312 nan 8.380 nan 0.000 0.478 23 C N 1.661 120.998 119.300 0.062 0.000 4.265 23 C HA -0.213 4.247 4.460 0.000 0.000 0.287 23 C C 0.388 175.415 174.990 0.063 0.000 1.451 23 C CA -0.228 58.818 59.018 0.047 0.000 1.966 23 C CB -2.729 25.030 27.740 0.032 0.000 1.302 23 C HN 0.611 nan 8.230 nan 0.000 0.794 24 L N 1.216 122.508 121.223 0.114 0.000 2.313 24 L HA 0.214 4.554 4.340 0.000 0.000 0.282 24 L C 1.226 178.194 176.870 0.164 0.000 1.092 24 L CA -0.014 54.901 54.840 0.125 0.000 0.831 24 L CB 0.616 42.780 42.059 0.175 0.000 1.159 24 L HN 0.169 nan 8.230 nan 0.000 0.442 25 D N 2.953 123.353 120.400 -0.000 0.000 2.149 25 D HA 0.095 4.735 4.640 0.000 0.000 0.201 25 D C 0.449 176.572 176.300 -0.295 0.000 0.972 25 D CA 1.405 55.254 54.000 -0.252 0.000 0.835 25 D CB 0.365 41.087 40.800 -0.130 0.000 0.966 25 D HN 0.311 nan 8.370 nan 0.000 0.476 26 I N 0.705 121.237 120.570 -0.064 0.000 2.418 26 I HA 0.348 4.518 4.170 0.000 0.000 0.287 26 I C -0.270 175.892 176.117 0.075 0.000 1.008 26 I CA -1.018 60.272 61.300 -0.017 0.000 1.104 26 I CB 2.031 40.048 38.000 0.030 0.000 1.264 26 I HN -0.195 nan 8.210 nan 0.000 0.438 27 A N 8.661 131.551 122.820 0.116 0.000 2.462 27 A HA 0.541 4.861 4.320 0.000 0.000 0.243 27 A C -2.238 175.441 177.584 0.158 0.000 1.076 27 A CA -0.853 51.304 52.037 0.201 0.000 0.773 27 A CB -0.437 18.683 19.000 0.199 0.000 1.010 27 A HN 0.447 nan 8.150 nan 0.000 0.493 28 P HA 0.284 nan 4.420 nan 0.000 0.274 28 P C -0.628 176.741 177.300 0.115 0.000 1.246 28 P CA -0.429 62.744 63.100 0.122 0.000 0.795 28 P CB 0.550 32.306 31.700 0.093 0.000 1.006 29 I N 1.355 121.970 120.570 0.074 0.000 2.396 29 I HA 0.119 4.289 4.170 0.000 0.000 0.289 29 I C 0.004 176.154 176.117 0.055 0.000 1.056 29 I CA -0.125 61.211 61.300 0.059 0.000 1.365 29 I CB -0.400 37.625 38.000 0.041 0.000 1.407 29 I HN 0.142 nan 8.210 nan 0.000 0.509 30 L N 7.449 128.706 121.223 0.057 0.000 2.334 30 L HA 0.469 4.809 4.340 0.000 0.000 0.275 30 L C 0.384 177.268 176.870 0.024 0.000 1.036 30 L CA -1.122 53.748 54.840 0.050 0.000 0.807 30 L CB 1.052 43.153 42.059 0.071 0.000 1.231 30 L HN 0.464 nan 8.230 nan 0.000 0.438 31 K N 2.087 122.497 120.400 0.016 0.000 2.276 31 K HA 0.101 4.421 4.320 0.000 0.000 0.259 31 K C -1.644 174.955 176.600 -0.002 0.000 1.001 31 K CA -1.365 54.925 56.287 0.006 0.000 0.927 31 K CB 0.401 32.903 32.500 0.004 0.000 0.969 31 K HN 0.267 nan 8.250 nan 0.000 0.490 32 P HA -0.256 nan 4.420 nan 0.000 0.215 32 P C 1.293 178.581 177.300 -0.020 0.000 1.157 32 P CA 1.673 64.765 63.100 -0.015 0.000 0.874 32 P CB 0.096 31.790 31.700 -0.010 0.000 0.790 33 S N -0.958 114.734 115.700 -0.013 0.000 2.428 33 S HA -0.111 4.359 4.470 0.000 0.000 0.230 33 S C 1.872 176.464 174.600 -0.014 0.000 1.014 33 S CA 0.843 59.035 58.200 -0.014 0.000 0.957 33 S CB -1.037 62.157 63.200 -0.009 0.000 0.784 33 S HN 0.209 nan 8.310 nan 0.000 0.499 34 E N 1.492 121.688 120.200 -0.006 0.000 2.106 34 E HA -0.067 4.283 4.350 0.000 0.000 0.192 34 E C 2.135 178.733 176.600 -0.003 0.000 0.984 34 E CA 0.893 57.297 56.400 0.008 0.000 0.806 34 E CB -0.085 29.631 29.700 0.025 0.000 0.750 34 E HN 0.557 nan 8.360 nan 0.000 0.458 35 K N 0.697 121.078 120.400 -0.031 0.000 2.057 35 K HA -0.194 4.126 4.320 0.000 0.000 0.207 35 K C 2.163 178.687 176.600 -0.126 0.000 1.049 35 K CA 1.194 57.426 56.287 -0.091 0.000 0.931 35 K CB -0.052 32.384 32.500 -0.106 0.000 0.714 35 K HN -0.030 nan 8.250 nan 0.000 0.440 36 E N 1.174 121.324 120.200 -0.082 0.000 2.077 36 E HA -0.127 4.223 4.350 0.000 0.000 0.193 36 E C 1.841 178.400 176.600 -0.068 0.000 0.989 36 E CA 1.700 58.056 56.400 -0.075 0.000 0.800 36 E CB -0.114 29.561 29.700 -0.041 0.000 0.746 36 E HN 0.073 nan 8.360 nan 0.000 0.452 37 S N -0.588 115.085 115.700 -0.044 0.000 2.359 37 S HA -0.151 4.319 4.470 0.000 0.000 0.224 37 S C 2.037 176.610 174.600 -0.045 0.000 1.035 37 S CA 1.337 59.519 58.200 -0.030 0.000 1.018 37 S CB -0.398 62.800 63.200 -0.005 0.000 0.876 37 S HN 0.188 nan 8.310 nan 0.000 0.448 38 V N 1.946 121.824 119.914 -0.060 0.000 2.427 38 V HA -0.131 3.989 4.120 0.000 0.000 0.248 38 V C 2.460 178.446 176.094 -0.180 0.000 1.051 38 V CA 1.458 63.699 62.300 -0.099 0.000 1.048 38 V CB -0.635 31.124 31.823 -0.106 0.000 0.666 38 V HN 0.362 nan 8.190 nan 0.000 0.456 39 R N 0.013 120.371 120.500 -0.237 0.000 2.080 39 R HA -0.158 4.182 4.340 0.000 0.000 0.236 39 R C 2.573 178.838 176.300 -0.058 0.000 1.137 39 R CA 1.772 57.721 56.100 -0.253 0.000 0.943 39 R CB -0.405 29.730 30.300 -0.275 0.000 0.846 39 R HN 0.448 nan 8.270 nan 0.000 0.431 40 R N 0.247 120.719 120.500 -0.048 0.000 2.083 40 R HA -0.122 4.218 4.340 0.000 0.000 0.237 40 R C 2.377 178.658 176.300 -0.031 0.000 1.137 40 R CA 1.536 57.624 56.100 -0.021 0.000 0.951 40 R CB -0.438 29.848 30.300 -0.023 0.000 0.851 40 R HN 0.244 nan 8.270 nan 0.000 0.434 41 A N 1.018 123.806 122.820 -0.053 0.000 1.902 41 A HA -0.166 4.154 4.320 0.000 0.000 0.217 41 A C 2.073 179.597 177.584 -0.099 0.000 1.181 41 A CA 1.173 53.165 52.037 -0.075 0.000 0.623 41 A CB -0.458 18.493 19.000 -0.082 0.000 0.818 41 A HN 0.252 nan 8.150 nan 0.000 0.443 42 L N -0.197 120.973 121.223 -0.088 0.000 2.056 42 L HA -0.036 4.304 4.340 0.000 0.000 0.207 42 L C 2.195 179.066 176.870 0.000 0.000 1.078 42 L CA 1.600 56.404 54.840 -0.060 0.000 0.749 42 L CB -0.373 41.687 42.059 0.003 0.000 0.901 42 L HN 0.425 nan 8.230 nan 0.000 0.433 43 I N -1.103 119.485 120.570 0.030 0.000 2.252 43 I HA -0.297 3.873 4.170 0.000 0.000 0.245 43 I C 2.433 178.543 176.117 -0.012 0.000 1.102 43 I CA 1.324 62.635 61.300 0.019 0.000 1.385 43 I CB -0.254 37.765 38.000 0.030 0.000 1.064 43 I HN 0.333 nan 8.210 nan 0.000 0.414 44 L N 0.610 121.821 121.223 -0.021 0.000 1.994 44 L HA -0.226 4.114 4.340 0.000 0.000 0.208 44 L C 2.542 179.396 176.870 -0.027 0.000 1.071 44 L CA 1.539 56.364 54.840 -0.026 0.000 0.745 44 L CB -0.157 41.884 42.059 -0.029 0.000 0.892 44 L HN 0.116 nan 8.230 nan 0.000 0.431 45 I N 0.404 120.946 120.570 -0.047 0.000 2.286 45 I HA -0.256 3.914 4.170 0.000 0.000 0.248 45 I C 2.690 178.808 176.117 0.001 0.000 1.115 45 I CA 1.997 63.273 61.300 -0.041 0.000 1.392 45 I CB -1.691 36.228 38.000 -0.134 0.000 1.065 45 I HN 0.503 nan 8.210 nan 0.000 0.418 46 T N -1.489 113.067 114.554 0.004 0.000 2.915 46 T HA -0.155 4.195 4.350 0.000 0.000 0.269 46 T C 1.762 176.466 174.700 0.007 0.000 1.071 46 T CA 0.857 62.972 62.100 0.024 0.000 1.132 46 T CB -0.333 68.555 68.868 0.034 0.000 0.878 46 T HN 0.302 nan 8.240 nan 0.000 0.479 47 K N 0.857 121.252 120.400 -0.008 0.000 2.365 47 K HA 0.214 4.534 4.320 0.000 0.000 0.199 47 K C 1.555 178.157 176.600 0.003 0.000 1.045 47 K CA 0.563 56.843 56.287 -0.012 0.000 0.962 47 K CB -0.213 32.274 32.500 -0.021 0.000 0.759 47 K HN 0.401 nan 8.250 nan 0.000 0.469 48 L N 1.087 122.316 121.223 0.009 0.000 2.629 48 L HA 0.068 4.409 4.340 0.000 0.000 0.230 48 L C 0.439 177.323 176.870 0.023 0.000 1.151 48 L CA -0.306 54.545 54.840 0.018 0.000 0.924 48 L CB -0.220 41.851 42.059 0.020 0.000 1.137 48 L HN 0.043 nan 8.230 nan 0.000 0.457 49 S N -3.546 112.163 115.700 0.016 0.000 2.599 49 S HA 0.364 4.834 4.470 0.000 0.000 0.287 49 S C 0.174 174.783 174.600 0.014 0.000 1.105 49 S CA -0.854 57.339 58.200 -0.011 0.000 0.899 49 S CB 2.301 65.469 63.200 -0.054 0.000 1.100 49 S HN -0.056 nan 8.310 nan 0.000 0.482 50 D N 0.089 120.490 120.400 0.002 0.000 2.149 50 D HA 0.158 4.798 4.640 0.000 0.000 0.201 50 D C 0.286 176.737 176.300 0.251 0.000 0.972 50 D CA 1.864 55.961 54.000 0.161 0.000 0.835 50 D CB -0.105 40.886 40.800 0.317 0.000 0.966 50 D HN 0.748 nan 8.370 nan 0.000 0.476 51 Y N -1.697 118.659 120.300 0.094 0.000 2.713 51 Y HA 0.601 5.151 4.550 0.000 0.000 0.335 51 Y C -1.572 174.405 175.900 0.127 0.000 1.222 51 Y CA -1.355 56.845 58.100 0.167 0.000 1.061 51 Y CB 0.625 39.181 38.460 0.160 0.000 1.314 51 Y HN -0.391 nan 8.280 nan 0.000 0.453 52 Q N 1.378 121.421 119.800 0.405 0.000 2.394 52 Q HA 0.745 5.085 4.340 0.000 0.000 0.273 52 Q C -1.494 174.610 176.000 0.174 0.000 1.089 52 Q CA -0.618 55.311 55.803 0.210 0.000 0.812 52 Q CB 3.254 32.140 28.738 0.248 0.000 1.353 52 Q HN 0.685 nan 8.270 nan 0.000 0.438 53 I N 2.324 122.947 120.570 0.089 0.000 2.436 53 I HA 0.424 4.594 4.170 0.000 0.000 0.289 53 I C -0.943 175.151 176.117 -0.039 0.000 1.010 53 I CA -0.721 60.585 61.300 0.010 0.000 1.098 53 I CB 1.166 39.194 38.000 0.046 0.000 1.266 53 I HN 0.305 nan 8.210 nan 0.000 0.434 54 L N 5.128 126.286 121.223 -0.108 0.000 2.325 54 L HA 0.754 5.094 4.340 0.000 0.000 0.278 54 L C 0.326 177.069 176.870 -0.211 0.000 1.023 54 L CA -0.633 54.117 54.840 -0.149 0.000 0.811 54 L CB 1.818 43.766 42.059 -0.185 0.000 1.249 54 L HN 0.687 nan 8.230 nan 0.000 0.431 55 G N 3.480 112.162 108.800 -0.196 0.000 2.626 55 G HA2 0.714 4.675 3.960 0.000 0.000 0.304 55 G HA3 0.714 4.675 3.960 0.000 0.000 0.304 55 G C -0.976 173.759 174.900 -0.275 0.000 1.385 55 G CA -0.293 44.667 45.100 -0.233 0.000 0.957 55 G HN 0.434 nan 8.290 nan 0.000 0.504 56 I N 1.638 121.902 120.570 -0.510 0.000 2.418 56 I HA 0.284 4.454 4.170 0.000 0.000 0.287 56 I C -0.455 175.474 176.117 -0.314 0.000 1.008 56 I CA -0.634 60.458 61.300 -0.346 0.000 1.104 56 I CB 2.123 39.913 38.000 -0.350 0.000 1.264 56 I HN 0.267 nan 8.210 nan 0.000 0.438 57 C N 5.792 124.996 119.300 -0.160 0.000 2.322 57 C HA 0.914 5.374 4.460 0.000 0.000 0.324 57 C C 0.420 175.366 174.990 -0.073 0.000 1.284 57 C CA -0.310 58.574 59.018 -0.224 0.000 1.606 57 C CB 0.363 27.928 27.740 -0.292 0.000 2.251 57 C HN 0.853 nan 8.230 nan 0.000 0.502 58 A N 2.524 125.333 122.820 -0.018 0.000 2.572 58 A HA 0.568 4.888 4.320 0.000 0.000 0.295 58 A C 0.422 178.058 177.584 0.087 0.000 1.072 58 A CA -0.280 51.778 52.037 0.035 0.000 0.691 58 A CB 0.872 19.876 19.000 0.005 0.000 1.291 58 A HN 0.775 nan 8.150 nan 0.000 0.404 59 D N 0.364 120.812 120.400 0.080 0.000 2.219 59 D HA -0.018 4.622 4.640 0.000 0.000 0.205 59 D C 0.710 177.051 176.300 0.068 0.000 0.970 59 D CA 2.281 56.330 54.000 0.083 0.000 0.851 59 D CB 0.274 41.114 40.800 0.068 0.000 0.943 59 D HN 0.802 nan 8.370 nan 0.000 0.488 60 T N -4.495 110.092 114.554 0.054 0.000 2.883 60 T HA 0.579 4.929 4.350 0.000 0.000 0.301 60 T C 0.883 175.604 174.700 0.036 0.000 1.158 60 T CA -0.337 61.790 62.100 0.045 0.000 1.007 60 T CB 2.017 70.906 68.868 0.036 0.000 1.186 60 T HN -0.173 nan 8.240 nan 0.000 0.499 61 A N 0.973 123.813 122.820 0.033 0.000 1.940 61 A HA -0.057 4.263 4.320 0.000 0.000 0.219 61 A C 1.867 179.460 177.584 0.014 0.000 1.176 61 A CA 1.943 53.993 52.037 0.022 0.000 0.631 61 A CB -1.049 17.965 19.000 0.025 0.000 0.814 61 A HN 0.893 nan 8.150 nan 0.000 0.446 62 D N -0.332 120.079 120.400 0.018 0.000 2.117 62 D HA -0.120 4.520 4.640 0.000 0.000 0.197 62 D C 1.945 178.255 176.300 0.018 0.000 0.987 62 D CA 1.419 55.429 54.000 0.017 0.000 0.829 62 D CB -0.358 40.453 40.800 0.018 0.000 0.961 62 D HN 0.657 nan 8.370 nan 0.000 0.460 63 E N 0.200 120.413 120.200 0.022 0.000 2.072 63 E HA -0.079 4.271 4.350 0.000 0.000 0.191 63 E C 2.188 178.797 176.600 0.016 0.000 0.985 63 E CA 0.929 57.345 56.400 0.026 0.000 0.801 63 E CB -0.185 29.534 29.700 0.031 0.000 0.750 63 E HN 0.251 nan 8.360 nan 0.000 0.452 64 G N 1.271 110.070 108.800 -0.001 0.000 2.418 64 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 64 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 64 G C 1.582 176.459 174.900 -0.038 0.000 1.158 64 G CA 0.441 45.520 45.100 -0.034 0.000 0.771 64 G HN 0.080 nan 8.290 nan 0.000 0.545 65 L N -0.317 120.894 121.223 -0.019 0.000 2.093 65 L HA 0.027 4.367 4.340 0.000 0.000 0.208 65 L C 2.644 179.518 176.870 0.008 0.000 1.085 65 L CA 0.331 55.163 54.840 -0.015 0.000 0.755 65 L CB -0.309 41.746 42.059 -0.006 0.000 0.904 65 L HN 0.235 nan 8.230 nan 0.000 0.435 66 L N 0.253 121.490 121.223 0.022 0.000 2.056 66 L HA 0.034 4.374 4.340 0.000 0.000 0.207 66 L C 1.744 178.666 176.870 0.086 0.000 1.078 66 L CA 1.162 56.029 54.840 0.045 0.000 0.749 66 L CB -0.656 41.429 42.059 0.044 0.000 0.901 66 L HN 0.112 nan 8.230 nan 0.000 0.433 70 T N -1.315 113.308 114.554 0.115 0.000 2.812 70 T HA 0.068 4.419 4.350 0.000 0.000 0.264 70 T C 1.811 176.527 174.700 0.027 0.000 1.042 70 T CA 1.536 63.695 62.100 0.098 0.000 1.140 70 T CB -0.652 68.307 68.868 0.152 0.000 0.870 70 T HN 0.323 nan 8.240 nan 0.000 0.445 71 Y N 2.959 123.257 120.300 -0.003 0.000 2.097 71 Y HA -0.136 4.414 4.550 -0.000 0.000 0.282 71 Y C 3.334 179.148 175.900 -0.144 0.000 1.152 71 Y CA 1.599 59.632 58.100 -0.112 0.000 1.136 71 Y CB -0.774 37.723 38.460 0.061 0.000 0.975 71 Y HN 0.441 nan 8.280 nan 0.000 0.498 72 S N -0.961 114.834 115.700 0.159 0.000 2.383 72 S HA -0.297 4.173 4.470 0.000 0.000 0.229 72 S C 2.055 176.706 174.600 0.086 0.000 1.030 72 S CA 1.601 59.897 58.200 0.160 0.000 1.002 72 S CB -0.935 62.346 63.200 0.135 0.000 0.829 72 S HN 0.621 nan 8.310 nan 0.000 0.467 73 H N 2.171 121.209 119.070 -0.054 0.000 2.321 73 H HA 0.036 4.592 4.556 0.000 0.000 0.300 73 H C 2.356 177.560 175.328 -0.207 0.000 1.087 73 H CA 1.787 57.774 56.048 -0.102 0.000 1.319 73 H CB -0.716 28.993 29.762 -0.089 0.000 1.379 73 H HN 0.525 nan 8.280 nan 0.000 0.501 74 A N 0.803 123.446 122.820 -0.295 0.000 1.972 74 A HA -0.111 4.209 4.320 0.000 0.000 0.219 74 A C 2.282 179.619 177.584 -0.411 0.000 1.169 74 A CA 1.193 52.920 52.037 -0.517 0.000 0.635 74 A CB -0.477 17.703 19.000 -1.366 0.000 0.810 74 A HN 0.351 nan 8.150 nan 0.000 0.446 75 L N -1.134 119.899 121.223 -0.317 0.000 2.591 75 L HA 0.249 4.589 4.340 0.000 0.000 0.228 75 L C 1.666 178.325 176.870 -0.351 0.000 1.133 75 L CA 1.018 55.725 54.840 -0.223 0.000 0.880 75 L CB -0.562 41.488 42.059 -0.015 0.000 1.033 75 L HN 0.616 nan 8.230 nan 0.000 0.450 76 G N -1.816 106.780 108.800 -0.341 0.000 2.137 76 G HA2 -0.331 3.629 3.960 0.000 0.000 0.237 76 G HA3 -0.331 3.629 3.960 0.000 0.000 0.237 76 G C -0.134 174.558 174.900 -0.347 0.000 1.002 76 G CA -0.256 44.627 45.100 -0.362 0.000 0.702 76 G HN 0.208 nan 8.290 nan 0.000 0.515 77 Y N 0.381 120.630 120.300 -0.085 0.000 2.330 77 Y HA 0.567 5.117 4.550 -0.000 0.000 0.336 77 Y C 0.607 176.489 175.900 -0.029 0.000 1.036 77 Y CA -0.764 57.311 58.100 -0.041 0.000 1.125 77 Y CB 1.563 40.011 38.460 -0.021 0.000 1.194 77 Y HN 0.170 nan 8.280 nan 0.000 0.469 78 E N 2.373 122.674 120.200 0.169 0.000 2.390 78 E HA 0.563 4.913 4.350 0.000 0.000 0.261 78 E C -0.650 176.000 176.600 0.084 0.000 1.076 78 E CA -0.349 56.110 56.400 0.098 0.000 0.905 78 E CB 0.795 30.536 29.700 0.069 0.000 0.984 78 E HN 0.577 nan 8.360 nan 0.000 0.427 79 V N 0.605 120.552 119.914 0.055 0.000 3.141 79 V HA 0.797 4.917 4.120 0.000 0.000 0.312 79 V C -1.996 174.108 176.094 0.017 0.000 1.157 79 V CA -1.472 60.843 62.300 0.025 0.000 1.041 79 V CB 1.043 32.880 31.823 0.022 0.000 1.071 79 V HN 0.923 nan 8.190 nan 0.000 0.441 83 L N 1.564 122.792 121.223 0.008 0.000 2.334 83 L HA 0.675 5.015 4.340 0.000 0.000 0.277 83 L C -1.745 175.136 176.870 0.019 0.000 1.075 83 L CA -1.551 53.298 54.840 0.015 0.000 0.804 83 L CB 1.389 43.454 42.059 0.010 0.000 1.174 83 L HN 0.413 nan 8.230 nan 0.000 0.438 84 P HA 0.123 nan 4.420 nan 0.000 0.269 84 P C -0.685 176.632 177.300 0.029 0.000 1.215 84 P CA -0.363 62.752 63.100 0.025 0.000 0.780 84 P CB 0.746 32.462 31.700 0.027 0.000 0.898 85 V N 0.415 120.344 119.914 0.026 0.000 3.211 85 V HA 0.819 4.940 4.120 0.000 0.000 0.319 85 V C -0.033 176.081 176.094 0.033 0.000 1.096 85 V CA -0.752 61.565 62.300 0.029 0.000 1.029 85 V CB 1.618 33.455 31.823 0.024 0.000 1.137 85 V HN 0.475 nan 8.190 nan 0.000 0.453 86 V N -1.583 118.354 119.914 0.038 0.000 3.141 86 V HA 0.694 4.814 4.120 0.000 0.000 0.312 86 V C -0.461 175.655 176.094 0.036 0.000 1.157 86 V CA -0.791 61.531 62.300 0.038 0.000 1.041 86 V CB 1.728 33.580 31.823 0.048 0.000 1.071 86 V HN 1.043 nan 8.190 nan 0.000 0.441 87 E N 0.711 120.930 120.200 0.031 0.000 2.319 87 E HA 0.595 4.945 4.350 0.000 0.000 0.268 87 E C 0.440 177.061 176.600 0.035 0.000 1.050 87 E CA 0.581 56.999 56.400 0.029 0.000 0.878 87 E CB 1.405 31.118 29.700 0.022 0.000 1.066 87 E HN 1.579 nan 8.360 nan 0.000 0.406 88 G N 2.551 111.373 108.800 0.036 0.000 2.681 88 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 88 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 88 G C -2.687 172.251 174.900 0.063 0.000 1.353 88 G CA -1.181 43.944 45.100 0.041 0.000 0.872 88 G HN 0.423 nan 8.290 nan 0.000 0.557 89 P HA 0.441 nan 4.420 nan 0.000 0.269 89 P C 0.251 177.663 177.300 0.186 0.000 1.209 89 P CA 0.291 63.474 63.100 0.138 0.000 0.776 89 P CB 1.201 32.996 31.700 0.157 0.000 0.876 90 V N 0.728 120.752 119.914 0.184 0.000 3.001 90 V HA 0.659 4.779 4.120 0.000 0.000 0.314 90 V C -1.505 174.658 176.094 0.115 0.000 1.099 90 V CA -1.093 61.304 62.300 0.162 0.000 0.989 90 V CB 2.086 33.953 31.823 0.074 0.000 1.040 90 V HN 0.462 nan 8.190 nan 0.000 0.434 91 Y N 2.953 123.244 120.300 -0.016 0.000 2.350 91 Y HA 0.816 5.366 4.550 -0.000 0.000 0.338 91 Y C -0.867 174.989 175.900 -0.075 0.000 0.961 91 Y CA -0.989 57.018 58.100 -0.155 0.000 1.100 91 Y CB 1.676 40.042 38.460 -0.156 0.000 1.179 91 Y HN 0.765 nan 8.280 nan 0.000 0.454 92 I N 6.247 126.339 120.570 -0.796 0.000 2.433 92 I HA 0.390 4.560 4.170 0.000 0.000 0.292 92 I C -0.995 174.513 176.117 -1.015 0.000 1.001 92 I CA -0.971 59.928 61.300 -0.668 0.000 1.119 92 I CB 1.936 39.707 38.000 -0.381 0.000 1.289 92 I HN 0.489 nan 8.210 nan 0.000 0.438 93 K N 6.829 126.679 120.400 -0.917 0.000 2.221 93 K HA 0.658 4.979 4.320 0.000 0.000 0.258 93 K C -1.710 174.568 176.600 -0.537 0.000 0.944 93 K CA -0.430 55.400 56.287 -0.762 0.000 0.823 93 K CB 1.439 33.366 32.500 -0.955 0.000 1.113 93 K HN 0.594 nan 8.250 nan 0.000 0.431 94 L N 4.645 125.650 121.223 -0.364 0.000 2.446 94 L HA 0.429 4.769 4.340 0.000 0.000 0.268 94 L C -1.414 175.305 176.870 -0.252 0.000 0.975 94 L CA -0.598 54.072 54.840 -0.283 0.000 0.848 94 L CB 1.487 43.396 42.059 -0.251 0.000 1.225 94 L HN 0.761 nan 8.230 nan 0.000 0.410 95 N N 2.837 121.405 118.700 -0.221 0.000 2.462 95 N HA 0.215 4.956 4.740 0.000 0.000 0.242 95 N C 0.813 176.167 175.510 -0.259 0.000 1.010 95 N CA 0.094 53.038 53.050 -0.177 0.000 0.939 95 N CB 2.019 40.441 38.487 -0.109 0.000 1.127 95 N HN 0.812 nan 8.380 nan 0.000 0.509 96 G N 2.395 111.007 108.800 -0.313 0.000 2.534 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 96 G C 1.539 176.307 174.900 -0.220 0.000 1.128 96 G CA 1.248 46.076 45.100 -0.453 0.000 0.784 96 G HN 0.666 nan 8.290 nan 0.000 0.542 97 K N 1.631 121.775 120.400 -0.427 0.000 2.021 97 K HA -0.025 4.295 4.320 0.000 0.000 0.205 97 K C 1.855 178.282 176.600 -0.289 0.000 1.047 97 K CA 1.702 57.581 56.287 -0.680 0.000 0.943 97 K CB -0.721 31.041 32.500 -1.228 0.000 0.725 97 K HN 0.595 nan 8.250 nan 0.000 0.439 98 N N -2.171 116.402 118.700 -0.211 0.000 2.187 98 N HA 0.225 4.965 4.740 0.000 0.000 0.212 98 N C 1.094 176.557 175.510 -0.079 0.000 1.152 98 N CA 0.731 53.714 53.050 -0.111 0.000 0.872 98 N CB 0.677 39.115 38.487 -0.081 0.000 1.025 98 N HN 0.628 nan 8.380 nan 0.000 0.514 99 G N 0.291 109.028 108.800 -0.104 0.000 2.189 99 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 99 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 99 G C -0.067 174.793 174.900 -0.066 0.000 0.975 99 G CA 0.480 45.529 45.100 -0.086 0.000 0.644 99 G HN 0.559 nan 8.290 nan 0.000 0.537 100 L N 0.583 121.775 121.223 -0.051 0.000 2.525 100 L HA 0.520 4.860 4.340 0.000 0.000 0.278 100 L C 0.509 177.346 176.870 -0.055 0.000 1.218 100 L CA 0.529 55.368 54.840 -0.000 0.000 0.878 100 L CB 0.750 42.840 42.059 0.052 0.000 1.127 100 L HN 0.635 nan 8.230 nan 0.000 0.492 101 C N 6.193 125.487 119.300 -0.010 0.000 2.811 101 C HA 0.790 5.251 4.460 0.000 0.000 0.352 101 C C -1.295 173.713 174.990 0.030 0.000 1.098 101 C CA -0.415 58.547 59.018 -0.094 0.000 1.295 101 C CB 0.432 28.128 27.740 -0.073 0.000 1.758 101 C HN 0.919 nan 8.230 nan 0.000 0.488 102 Y N 3.413 123.688 120.300 -0.041 0.000 2.624 102 Y HA 0.748 5.298 4.550 -0.000 0.000 0.334 102 Y C -1.854 174.030 175.900 -0.027 0.000 1.155 102 Y CA -1.614 56.476 58.100 -0.017 0.000 1.046 102 Y CB 0.954 39.422 38.460 0.014 0.000 1.316 102 Y HN 0.763 nan 8.280 nan 0.000 0.457 103 L N 3.120 124.488 121.223 0.242 0.000 2.376 103 L HA 0.678 5.018 4.340 0.000 0.000 0.275 103 L C -1.746 175.263 176.870 0.231 0.000 0.987 103 L CA -0.397 54.534 54.840 0.152 0.000 0.828 103 L CB 1.394 43.487 42.059 0.056 0.000 1.249 103 L HN 0.795 nan 8.230 nan 0.000 0.409 104 D N 2.238 122.806 120.400 0.280 0.000 2.350 104 D HA 0.256 4.896 4.640 0.000 0.000 0.238 104 D C -0.655 175.767 176.300 0.202 0.000 0.989 104 D CA -0.217 53.928 54.000 0.241 0.000 0.921 104 D CB 2.280 43.267 40.800 0.311 0.000 1.297 104 D HN 0.404 nan 8.370 nan 0.000 0.490 105 S N 0.741 116.527 115.700 0.143 0.000 2.549 105 S HA 0.055 4.525 4.470 0.000 0.000 0.286 105 S C -0.856 173.853 174.600 0.181 0.000 1.314 105 S CA -0.122 58.156 58.200 0.129 0.000 1.062 105 S CB -0.088 63.151 63.200 0.066 0.000 0.865 105 S HN 0.355 nan 8.310 nan 0.000 0.498 106 Y N 4.040 124.357 120.300 0.028 0.000 2.326 106 Y HA 0.594 5.144 4.550 0.000 0.000 0.331 106 Y C 0.235 176.092 175.900 -0.072 0.000 0.962 106 Y CA -0.845 57.255 58.100 -0.000 0.000 1.167 106 Y CB 1.062 39.559 38.460 0.061 0.000 1.148 106 Y HN 0.685 nan 8.280 nan 0.000 0.463 107 A N 4.218 126.715 122.820 -0.537 0.000 2.308 107 A HA 0.420 4.740 4.320 0.000 0.000 0.217 107 A C 1.095 178.094 177.584 -0.975 0.000 1.216 107 A CA 0.432 52.123 52.037 -0.577 0.000 0.864 107 A CB -0.639 18.170 19.000 -0.317 0.000 0.902 107 A HN 0.884 nan 8.150 nan 0.000 0.499 108 G N -1.586 106.174 108.800 -1.734 0.000 2.510 108 G HA2 0.415 4.375 3.960 0.000 0.000 0.280 108 G HA3 0.415 4.375 3.960 0.000 0.000 0.280 108 G C -0.023 174.149 174.900 -1.212 0.000 1.386 108 G CA -0.269 43.983 45.100 -1.414 0.000 1.047 108 G HN 0.541 nan 8.290 nan 0.000 0.527 109 H N -2.169 116.779 119.070 -0.204 0.000 3.052 109 H HA 0.255 4.811 4.556 0.000 0.000 0.257 109 H C 0.055 175.521 175.328 0.232 0.000 1.193 109 H CA -0.372 55.695 56.048 0.032 0.000 1.072 109 H CB 0.187 29.954 29.762 0.008 0.000 1.685 109 H HN 0.479 nan 8.280 nan 0.000 0.630 110 H N 0.852 120.078 119.070 0.260 0.000 2.547 110 H HA 0.523 5.079 4.556 0.000 0.000 0.362 110 H C 0.102 175.412 175.328 -0.029 0.000 1.181 110 H CA -0.855 55.184 56.048 -0.015 0.000 1.376 110 H CB 1.033 30.693 29.762 -0.170 0.000 1.488 110 H HN -0.004 nan 8.280 nan 0.000 0.583 111 R N 0.809 121.259 120.500 -0.083 0.000 2.584 111 R HA 0.457 4.797 4.340 0.000 0.000 0.276 111 R C -0.212 176.066 176.300 -0.036 0.000 1.046 111 R CA -0.293 55.796 56.100 -0.019 0.000 0.906 111 R CB 1.915 32.244 30.300 0.048 0.000 1.215 111 R HN 1.074 nan 8.270 nan 0.000 0.449 112 G N 0.153 108.984 108.800 0.051 0.000 2.362 112 G HA2 -0.107 3.853 3.960 0.000 0.000 0.517 112 G HA3 -0.107 3.853 3.960 0.000 0.000 0.517 112 G C -1.734 173.255 174.900 0.148 0.000 1.256 112 G CA -0.646 44.524 45.100 0.117 0.000 1.027 112 G HN 0.368 nan 8.290 nan 0.000 0.491 113 V N 0.710 120.657 119.914 0.055 0.000 2.487 113 V HA 0.638 4.758 4.120 0.000 0.000 0.298 113 V C 0.399 176.404 176.094 -0.148 0.000 1.028 113 V CA -0.604 61.607 62.300 -0.149 0.000 0.860 113 V CB 1.386 32.892 31.823 -0.529 0.000 0.991 113 V HN 0.698 nan 8.190 nan 0.000 0.427 114 L N 5.094 126.198 121.223 -0.197 0.000 2.289 114 L HA 0.594 4.934 4.340 0.000 0.000 0.285 114 L C -0.568 176.239 176.870 -0.105 0.000 1.049 114 L CA -0.675 54.041 54.840 -0.207 0.000 0.804 114 L CB 1.814 43.731 42.059 -0.236 0.000 1.195 114 L HN 0.379 nan 8.230 nan 0.000 0.428 115 V N 2.212 122.111 119.914 -0.024 0.000 2.313 115 V HA 0.201 4.321 4.120 0.000 0.000 0.278 115 V C 0.209 176.326 176.094 0.039 0.000 1.017 115 V CA -0.398 61.931 62.300 0.048 0.000 0.823 115 V CB 1.350 33.264 31.823 0.152 0.000 1.010 115 V HN 0.775 nan 8.190 nan 0.000 0.443 116 S N 4.810 120.507 115.700 -0.005 0.000 2.411 116 S HA 0.322 4.792 4.470 0.000 0.000 0.294 116 S C -0.176 174.393 174.600 -0.051 0.000 1.115 116 S CA -0.400 57.770 58.200 -0.050 0.000 1.071 116 S CB -0.011 63.161 63.200 -0.046 0.000 0.967 116 S HN 0.794 nan 8.310 nan 0.000 0.488 117 C N 6.405 125.665 119.300 -0.067 0.000 2.285 117 C HA 0.593 5.053 4.460 0.000 0.000 0.335 117 C C -0.101 174.754 174.990 -0.225 0.000 1.267 117 C CA -0.851 58.115 59.018 -0.086 0.000 1.762 117 C CB 0.099 27.875 27.740 0.058 0.000 2.365 117 C HN 0.749 nan 8.230 nan 0.000 0.527 118 Q N 2.187 121.709 119.800 -0.462 0.000 2.375 118 Q HA 0.631 4.971 4.340 0.000 0.000 0.271 118 Q C -1.051 174.589 176.000 -0.599 0.000 1.074 118 Q CA -0.234 55.208 55.803 -0.603 0.000 0.808 118 Q CB 2.369 30.533 28.738 -0.956 0.000 1.327 118 Q HN 0.725 nan 8.270 nan 0.000 0.441 119 S N 0.780 116.258 115.700 -0.371 0.000 2.541 119 S HA 0.401 4.871 4.470 0.000 0.000 0.280 119 S C -0.215 174.274 174.600 -0.186 0.000 1.112 119 S CA -0.565 57.513 58.200 -0.203 0.000 0.925 119 S CB 0.658 63.839 63.200 -0.030 0.000 1.067 119 S HN 0.555 nan 8.310 nan 0.000 0.479 120 Y N -0.027 120.291 120.300 0.030 0.000 2.516 120 Y HA 0.169 4.720 4.550 0.001 0.000 0.291 120 Y C 0.006 175.666 175.900 -0.400 0.000 1.131 120 Y CA 0.535 58.540 58.100 -0.157 0.000 1.281 120 Y CB -0.040 38.303 38.460 -0.196 0.000 1.013 120 Y HN 0.566 nan 8.280 nan 0.000 0.554 121 Y N 0.170 120.558 120.300 0.147 0.000 2.409 121 Y HA 0.247 4.796 4.550 -0.001 0.000 0.343 121 Y C 0.335 176.263 175.900 0.047 0.000 0.973 121 Y CA -1.944 56.211 58.100 0.091 0.000 1.064 121 Y CB 0.852 39.364 38.460 0.087 0.000 1.207 121 Y HN -0.180 nan 8.280 nan 0.000 0.452 122 E N 1.382 121.680 120.200 0.162 0.000 2.481 122 E HA 0.151 4.501 4.350 0.000 0.000 0.263 122 E C 0.957 177.620 176.600 0.106 0.000 0.992 122 E CA 1.676 58.135 56.400 0.098 0.000 0.938 122 E CB 0.578 30.323 29.700 0.076 0.000 0.933 122 E HN 0.998 nan 8.360 nan 0.000 0.453 123 G N 2.950 111.791 108.800 0.069 0.000 2.345 123 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 123 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 123 G C 0.592 175.526 174.900 0.056 0.000 1.058 123 G CA 0.095 45.230 45.100 0.058 0.000 0.632 123 G HN 0.862 nan 8.290 nan 0.000 0.508 124 G N 0.627 109.471 108.800 0.074 0.000 2.569 124 G HA2 0.494 4.454 3.960 0.000 0.000 0.249 124 G HA3 0.494 4.454 3.960 0.000 0.000 0.249 124 G C 0.425 175.340 174.900 0.025 0.000 1.216 124 G CA -0.249 44.885 45.100 0.056 0.000 0.845 124 G HN 0.510 nan 8.290 nan 0.000 0.568 125 I N 1.510 122.090 120.570 0.016 0.000 2.556 125 I HA 0.037 4.207 4.170 0.000 0.000 0.284 125 I C -0.122 175.970 176.117 -0.041 0.000 1.114 125 I CA 0.186 61.496 61.300 0.015 0.000 1.418 125 I CB 0.686 38.724 38.000 0.062 0.000 1.394 125 I HN 0.354 nan 8.210 nan 0.000 0.552 126 N N 6.485 125.154 118.700 -0.053 0.000 2.790 126 N HA 0.294 5.034 4.740 0.000 0.000 0.256 126 N C -0.472 174.964 175.510 -0.123 0.000 1.409 126 N CA -0.174 52.815 53.050 -0.103 0.000 0.799 126 N CB 1.584 40.016 38.487 -0.092 0.000 1.170 126 N HN 0.586 nan 8.380 nan 0.000 0.507 130 G N 0.555 109.415 108.800 0.099 0.000 2.353 130 G HA2 0.111 4.071 3.960 0.000 0.000 0.615 130 G HA3 0.111 4.071 3.960 0.000 0.000 0.615 130 G C -1.991 172.915 174.900 0.010 0.000 1.280 130 G CA -1.304 43.798 45.100 0.005 0.000 1.000 130 G HN 0.795 nan 8.290 nan 0.000 0.516 131 H N -0.239 118.885 119.070 0.089 0.000 2.767 131 H HA 0.586 5.142 4.556 0.000 0.000 0.316 131 H C 0.945 176.308 175.328 0.059 0.000 1.059 131 H CA 0.091 56.172 56.048 0.054 0.000 1.461 131 H CB 0.721 30.507 29.762 0.039 0.000 1.475 131 H HN 0.517 nan 8.280 nan 0.000 0.531 132 L N 5.224 126.459 121.223 0.020 0.000 2.387 132 L HA 0.409 4.749 4.340 0.000 0.000 0.266 132 L C -2.111 174.792 176.870 0.056 0.000 1.059 132 L CA -2.394 52.364 54.840 -0.137 0.000 0.801 132 L CB 0.907 42.850 42.059 -0.194 0.000 1.223 132 L HN 0.432 nan 8.230 nan 0.000 0.456 133 P HA 0.072 nan 4.420 nan 0.000 0.268 133 P C 0.616 178.018 177.300 0.169 0.000 1.205 133 P CA -0.077 63.088 63.100 0.108 0.000 0.771 133 P CB 0.591 32.334 31.700 0.072 0.000 0.858 134 L N 1.880 123.182 121.223 0.132 0.000 2.191 134 L HA -0.151 4.189 4.340 0.000 0.000 0.212 134 L C 1.445 178.441 176.870 0.210 0.000 1.103 134 L CA 1.557 56.482 54.840 0.142 0.000 0.769 134 L CB -0.543 41.563 42.059 0.078 0.000 0.908 134 L HN 0.494 nan 8.230 nan 0.000 0.438 135 D N -0.947 119.537 120.400 0.140 0.000 2.424 135 D HA -0.050 4.590 4.640 0.000 0.000 0.220 135 D C 1.819 178.132 176.300 0.022 0.000 1.150 135 D CA -0.228 53.828 54.000 0.095 0.000 0.831 135 D CB 0.134 40.967 40.800 0.056 0.000 0.981 135 D HN 0.120 nan 8.370 nan 0.000 0.500 136 L N -0.266 120.945 121.223 -0.020 0.000 2.079 136 L HA -0.018 4.322 4.340 0.000 0.000 0.210 136 L C 0.852 177.413 176.870 -0.514 0.000 1.081 136 L CA 1.639 56.292 54.840 -0.311 0.000 0.752 136 L CB -0.479 41.294 42.059 -0.475 0.000 0.896 136 L HN -0.042 nan 8.230 nan 0.000 0.433 137 F N -1.502 118.335 119.950 -0.188 0.000 2.750 137 F HA 0.324 4.851 4.527 0.000 0.000 0.297 137 F C 0.394 176.154 175.800 -0.067 0.000 1.138 137 F CA -0.479 57.425 58.000 -0.161 0.000 1.346 137 F CB -0.133 38.723 39.000 -0.240 0.000 0.965 137 F HN -0.250 nan 8.300 nan 0.000 0.514 138 V N 0.000 119.958 119.914 0.074 0.000 2.409 138 V HA 0.000 4.120 4.120 0.000 0.000 0.244 138 V CA 0.000 62.333 62.300 0.054 0.000 1.235 138 V CB 0.000 31.855 31.823 0.054 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556