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 1txl_1_A DATA FIRST_RESID 28 DATA SEQUENCE HGKPLTEVEQ KAANGVFDDA NVQNRTLSDW DGVWQSVYPL LQSGKLDPVF DATA SEQUENCE QKKADADKTK TFAEIKDYYH KGYATDIEMI GIEDGIVEFH RNNETTScKY DATA SEQUENCE DYDGYKILTY KSGKKGVRYL FEcKDPESKA PKYIQFSDHI IAPRKSSHFH DATA SEQUENCE IFMGNDSQQS LLNEMENWPT YYPYQLSSEE VVEEMMSH 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 28 H HA 0.000 nan 4.556 nan 0.000 0.296 28 H C 0.000 175.333 175.328 0.008 0.000 0.993 28 H CA 0.000 56.053 56.048 0.008 0.000 1.023 28 H CB 0.000 29.772 29.762 0.017 0.000 1.292 29 G N 1.461 110.323 108.800 0.104 0.000 2.797 29 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.686 29 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.686 29 G C -0.220 174.705 174.900 0.042 0.000 1.452 29 G CA -0.467 44.662 45.100 0.048 0.000 0.986 29 G HN 0.348 nan 8.290 nan 0.000 0.595 30 K N 2.108 122.518 120.400 0.016 0.000 2.414 30 K HA 0.268 4.587 4.320 -0.002 0.000 0.272 30 K C -1.859 174.750 176.600 0.015 0.000 0.993 30 K CA -0.689 55.604 56.287 0.011 0.000 0.964 30 K CB 0.177 32.676 32.500 -0.002 0.000 0.925 30 K HN 0.350 nan 8.250 nan 0.000 0.487 31 P HA 0.001 nan 4.420 nan 0.000 0.269 31 P C -0.736 176.572 177.300 0.014 0.000 1.209 31 P CA -0.327 62.784 63.100 0.019 0.000 0.776 31 P CB 0.389 32.099 31.700 0.017 0.000 0.876 32 L N 1.772 123.005 121.223 0.017 0.000 2.436 32 L HA 0.240 4.579 4.340 -0.002 0.000 0.265 32 L C 1.353 178.234 176.870 0.019 0.000 1.168 32 L CA 0.488 55.337 54.840 0.015 0.000 0.815 32 L CB -0.180 41.891 42.059 0.020 0.000 1.109 32 L HN 0.496 nan 8.230 nan 0.000 0.462 33 T N -1.703 112.861 114.554 0.017 0.000 2.770 33 T HA 0.216 4.565 4.350 -0.002 0.000 0.281 33 T C 0.980 175.698 174.700 0.030 0.000 0.981 33 T CA -0.522 61.590 62.100 0.020 0.000 0.955 33 T CB 0.433 69.311 68.868 0.016 0.000 1.060 33 T HN 0.607 nan 8.240 nan 0.000 0.531 34 E N -0.259 119.960 120.200 0.033 0.000 2.106 34 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 34 E C 2.231 178.862 176.600 0.051 0.000 0.984 34 E CA 0.800 57.224 56.400 0.041 0.000 0.806 34 E CB -0.378 29.345 29.700 0.037 0.000 0.750 34 E HN 0.434 nan 8.360 nan 0.000 0.458 35 V N 1.750 121.692 119.914 0.046 0.000 2.233 35 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 35 V C 2.092 178.223 176.094 0.062 0.000 1.050 35 V CA 2.145 64.480 62.300 0.058 0.000 1.010 35 V CB -0.566 31.284 31.823 0.045 0.000 0.637 35 V HN 0.246 nan 8.190 nan 0.000 0.444 36 E N -0.328 119.895 120.200 0.039 0.000 2.097 36 E HA -0.311 4.038 4.350 -0.002 0.000 0.196 36 E C 2.323 178.956 176.600 0.055 0.000 1.000 36 E CA 1.615 58.034 56.400 0.031 0.000 0.804 36 E CB -0.211 29.497 29.700 0.013 0.000 0.740 36 E HN 0.662 nan 8.360 nan 0.000 0.454 37 Q N 0.557 120.393 119.800 0.060 0.000 2.084 37 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 37 Q C 2.041 178.100 176.000 0.099 0.000 0.978 37 Q CA 1.183 57.030 55.803 0.074 0.000 0.844 37 Q CB 0.019 28.798 28.738 0.068 0.000 0.898 37 Q HN 0.172 nan 8.270 nan 0.000 0.426 38 K N 0.230 120.692 120.400 0.103 0.000 2.057 38 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 38 K C 2.138 178.853 176.600 0.191 0.000 1.050 38 K CA 1.041 57.404 56.287 0.127 0.000 0.935 38 K CB -0.167 32.402 32.500 0.115 0.000 0.715 38 K HN 0.120 nan 8.250 nan 0.000 0.439 39 A N 1.809 124.750 122.820 0.202 0.000 1.883 39 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 39 A C 2.427 180.161 177.584 0.250 0.000 1.186 39 A CA 2.014 54.214 52.037 0.272 0.000 0.624 39 A CB -0.857 18.161 19.000 0.030 0.000 0.822 39 A HN 0.339 nan 8.150 nan 0.000 0.444 40 A N 0.025 122.946 122.820 0.168 0.000 1.978 40 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 40 A C 1.587 179.280 177.584 0.182 0.000 1.170 40 A CA 1.736 53.884 52.037 0.186 0.000 0.636 40 A CB -0.557 18.520 19.000 0.128 0.000 0.810 40 A HN 0.544 nan 8.150 nan 0.000 0.448 41 N N -0.650 118.151 118.700 0.169 0.000 2.370 41 N HA 0.192 4.931 4.740 -0.002 0.000 0.198 41 N C 0.991 176.593 175.510 0.153 0.000 1.156 41 N CA 0.951 54.083 53.050 0.137 0.000 0.839 41 N CB 0.265 38.819 38.487 0.112 0.000 0.989 41 N HN 0.654 nan 8.380 nan 0.000 0.468 42 G N -0.297 108.652 108.800 0.248 0.000 2.137 42 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.237 42 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.237 42 G C -0.385 174.607 174.900 0.152 0.000 1.002 42 G CA 0.065 45.325 45.100 0.267 0.000 0.702 42 G HN 0.186 nan 8.290 nan 0.000 0.515 43 V N 0.901 120.945 119.914 0.217 0.000 2.376 43 V HA 0.833 4.952 4.120 -0.002 0.000 0.287 43 V C -0.121 176.104 176.094 0.218 0.000 1.015 43 V CA -0.088 62.260 62.300 0.081 0.000 0.834 43 V CB 0.541 32.408 31.823 0.074 0.000 1.001 43 V HN 1.041 nan 8.190 nan 0.000 0.428 44 F N 1.397 121.378 119.950 0.052 0.000 2.799 44 F HA 0.661 5.187 4.527 -0.002 0.000 0.316 44 F C -1.342 174.481 175.800 0.038 0.000 1.155 44 F CA -1.106 56.920 58.000 0.044 0.000 0.916 44 F CB 1.154 40.182 39.000 0.047 0.000 1.294 44 F HN 0.273 nan 8.300 nan 0.000 0.447 45 D N 1.103 121.634 120.400 0.218 0.000 2.181 45 D HA 0.207 4.846 4.640 -0.002 0.000 0.248 45 D C 0.064 176.519 176.300 0.258 0.000 1.020 45 D CA -0.209 53.861 54.000 0.118 0.000 0.891 45 D CB 1.883 42.731 40.800 0.079 0.000 1.187 45 D HN 0.621 nan 8.370 nan 0.000 0.443 46 D N 1.278 121.782 120.400 0.174 0.000 2.172 46 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 46 D C 1.790 178.196 176.300 0.175 0.000 0.999 46 D CA 1.493 55.617 54.000 0.207 0.000 0.856 46 D CB -0.070 40.810 40.800 0.133 0.000 0.934 46 D HN 0.494 nan 8.370 nan 0.000 0.453 47 A N 0.475 123.373 122.820 0.130 0.000 2.125 47 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 47 A C 1.762 179.401 177.584 0.092 0.000 1.156 47 A CA 1.154 53.252 52.037 0.102 0.000 0.671 47 A CB -0.289 18.758 19.000 0.077 0.000 0.794 47 A HN 0.166 nan 8.150 nan 0.000 0.459 48 N N 0.047 118.814 118.700 0.112 0.000 2.354 48 N HA -0.004 4.735 4.740 -0.002 0.000 0.179 48 N C 0.496 176.002 175.510 -0.007 0.000 1.021 48 N CA 0.525 53.616 53.050 0.069 0.000 0.887 48 N CB -0.464 38.089 38.487 0.111 0.000 0.974 48 N HN 0.260 nan 8.380 nan 0.000 0.437 49 V N 2.116 122.012 119.914 -0.030 0.000 2.655 49 V HA 0.021 4.140 4.120 -0.002 0.000 0.300 49 V C 0.380 176.366 176.094 -0.179 0.000 1.044 49 V CA 0.290 62.470 62.300 -0.201 0.000 1.095 49 V CB 0.628 32.260 31.823 -0.318 0.000 0.952 49 V HN 0.208 nan 8.190 nan 0.000 0.485 50 Q N 2.661 122.345 119.800 -0.193 0.000 2.451 50 Q HA 0.432 4.771 4.340 -0.002 0.000 0.281 50 Q C -0.851 175.188 176.000 0.065 0.000 1.099 50 Q CA -1.027 54.755 55.803 -0.036 0.000 0.806 50 Q CB 2.048 30.782 28.738 -0.007 0.000 1.419 50 Q HN 0.675 nan 8.270 nan 0.000 0.427 51 N N 1.252 120.111 118.700 0.264 0.000 2.482 51 N HA 0.261 5.000 4.740 -0.002 0.000 0.260 51 N C -0.568 174.995 175.510 0.088 0.000 1.236 51 N CA 0.392 53.695 53.050 0.423 0.000 0.938 51 N CB 0.794 39.539 38.487 0.430 0.000 1.128 51 N HN 0.323 nan 8.380 nan 0.000 0.448 52 R N -0.687 119.775 120.500 -0.063 0.000 2.867 52 R HA 0.448 4.787 4.340 -0.002 0.000 0.268 52 R C -0.317 175.710 176.300 -0.454 0.000 1.014 52 R CA -0.830 55.057 56.100 -0.355 0.000 0.946 52 R CB 1.565 31.471 30.300 -0.656 0.000 1.208 52 R HN 0.597 nan 8.270 nan 0.000 0.477 53 T N -1.804 112.539 114.554 -0.352 0.000 2.945 53 T HA 0.259 4.608 4.350 -0.002 0.000 0.286 53 T C 1.060 175.736 174.700 -0.040 0.000 1.025 53 T CA -0.972 60.996 62.100 -0.219 0.000 1.039 53 T CB 1.070 69.835 68.868 -0.170 0.000 1.068 53 T HN 0.462 nan 8.240 nan 0.000 0.497 54 L N 1.593 122.910 121.223 0.157 0.000 2.187 54 L HA -0.114 4.225 4.340 -0.002 0.000 0.213 54 L C 2.590 179.421 176.870 -0.065 0.000 1.100 54 L CA 1.992 56.869 54.840 0.062 0.000 0.765 54 L CB -0.663 41.349 42.059 -0.079 0.000 0.904 54 L HN 1.005 nan 8.230 nan 0.000 0.437 55 S N -1.839 113.797 115.700 -0.107 0.000 2.469 55 S HA -0.183 4.286 4.470 -0.002 0.000 0.238 55 S C 1.372 175.827 174.600 -0.241 0.000 0.998 55 S CA 1.042 59.163 58.200 -0.131 0.000 0.957 55 S CB -0.375 62.762 63.200 -0.105 0.000 0.764 55 S HN 0.414 nan 8.310 nan 0.000 0.514 56 D N 0.587 120.696 120.400 -0.485 0.000 2.263 56 D HA -0.025 4.614 4.640 -0.002 0.000 0.208 56 D C 0.671 176.496 176.300 -0.791 0.000 0.971 56 D CA 0.732 54.264 54.000 -0.780 0.000 0.867 56 D CB -0.102 39.899 40.800 -1.333 0.000 0.929 56 D HN 0.645 nan 8.370 nan 0.000 0.492 57 W N 1.304 122.397 121.300 -0.344 0.000 3.102 57 W HA 0.176 4.835 4.660 -0.002 0.000 0.401 57 W C -0.197 176.343 176.519 0.036 0.000 1.070 57 W CA -0.745 56.391 57.345 -0.349 0.000 1.921 57 W CB -0.094 28.723 29.460 -1.073 0.000 1.118 57 W HN -0.190 nan 8.180 nan 0.000 0.647 58 D N 0.809 121.317 120.400 0.180 0.000 2.472 58 D HA 0.352 4.991 4.640 -0.002 0.000 0.237 58 D C 0.980 177.470 176.300 0.316 0.000 1.141 58 D CA 1.591 55.708 54.000 0.195 0.000 0.875 58 D CB 1.173 42.005 40.800 0.053 0.000 1.192 58 D HN 0.174 nan 8.370 nan 0.000 0.450 59 G N -0.364 108.574 108.800 0.229 0.000 2.334 59 G HA2 0.113 4.072 3.960 -0.002 0.000 0.315 59 G HA3 0.113 4.072 3.960 -0.002 0.000 0.315 59 G C -1.516 173.349 174.900 -0.058 0.000 1.284 59 G CA -0.713 44.373 45.100 -0.024 0.000 0.985 59 G HN 0.432 nan 8.290 nan 0.000 0.504 60 V N 0.031 119.748 119.914 -0.329 0.000 2.417 60 V HA 0.767 4.886 4.120 -0.002 0.000 0.291 60 V C -0.757 175.156 176.094 -0.302 0.000 1.024 60 V CA -0.324 61.874 62.300 -0.170 0.000 0.861 60 V CB 1.242 32.949 31.823 -0.192 0.000 0.985 60 V HN 0.681 nan 8.190 nan 0.000 0.436 61 W N 2.775 124.172 121.300 0.162 0.000 2.761 61 W HA 0.698 5.357 4.660 -0.001 0.000 0.340 61 W C -0.109 176.611 176.519 0.335 0.000 1.072 61 W CA -0.733 56.764 57.345 0.254 0.000 1.215 61 W CB 1.341 30.956 29.460 0.257 0.000 1.420 61 W HN 0.599 nan 8.180 nan 0.000 0.519 62 Q N 0.733 120.854 119.800 0.536 0.000 2.274 62 Q HA 0.646 4.985 4.340 -0.002 0.000 0.260 62 Q C -0.208 175.914 176.000 0.203 0.000 0.974 62 Q CA -0.876 55.157 55.803 0.384 0.000 0.876 62 Q CB 2.088 30.966 28.738 0.232 0.000 1.297 62 Q HN 0.325 nan 8.270 nan 0.000 0.446 63 S N 1.031 116.742 115.700 0.019 0.000 2.565 63 S HA 0.122 4.591 4.470 -0.002 0.000 0.276 63 S C 0.810 175.272 174.600 -0.230 0.000 1.326 63 S CA -0.301 57.637 58.200 -0.437 0.000 1.045 63 S CB 0.875 63.935 63.200 -0.233 0.000 0.918 63 S HN 0.707 nan 8.310 nan 0.000 0.505 64 V N 4.103 123.814 119.914 -0.339 0.000 3.649 64 V HA 0.177 4.296 4.120 -0.002 0.000 0.275 64 V C 1.527 177.504 176.094 -0.194 0.000 1.281 64 V CA 0.442 62.546 62.300 -0.327 0.000 1.143 64 V CB -1.556 29.930 31.823 -0.562 0.000 0.892 64 V HN 0.920 nan 8.190 nan 0.000 0.441 65 Y N 2.817 122.978 120.300 -0.231 0.000 2.165 65 Y HA 0.023 4.572 4.550 -0.001 0.000 0.286 65 Y C -0.208 175.672 175.900 -0.033 0.000 1.155 65 Y CA 1.522 59.589 58.100 -0.055 0.000 1.164 65 Y CB -1.577 36.879 38.460 -0.007 0.000 0.978 65 Y HN 0.345 nan 8.280 nan 0.000 0.513 66 P HA -0.174 nan 4.420 nan 0.000 0.216 66 P C 1.831 179.038 177.300 -0.155 0.000 1.150 66 P CA 1.873 64.871 63.100 -0.170 0.000 0.837 66 P CB -0.162 31.491 31.700 -0.077 0.000 0.786 67 L N -1.554 119.595 121.223 -0.123 0.000 2.131 67 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 67 L C 2.404 179.230 176.870 -0.074 0.000 1.092 67 L CA 1.058 55.828 54.840 -0.116 0.000 0.759 67 L CB -0.781 41.184 42.059 -0.156 0.000 0.903 67 L HN 0.022 nan 8.230 nan 0.000 0.435 68 L N -0.625 120.584 121.223 -0.024 0.000 2.131 68 L HA -0.176 4.163 4.340 -0.002 0.000 0.206 68 L C 2.627 179.467 176.870 -0.050 0.000 1.087 68 L CA 1.168 56.062 54.840 0.090 0.000 0.767 68 L CB -0.098 42.143 42.059 0.303 0.000 0.917 68 L HN 0.262 nan 8.230 nan 0.000 0.441 69 Q N -0.531 119.130 119.800 -0.231 0.000 2.167 69 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 69 Q C 2.221 178.135 176.000 -0.143 0.000 0.970 69 Q CA 1.641 57.279 55.803 -0.275 0.000 0.855 69 Q CB -0.122 28.356 28.738 -0.433 0.000 0.911 69 Q HN 0.689 nan 8.270 nan 0.000 0.438 70 S N -1.108 114.524 115.700 -0.113 0.000 2.496 70 S HA 0.135 4.604 4.470 -0.002 0.000 0.224 70 S C 1.540 176.116 174.600 -0.039 0.000 0.996 70 S CA 0.566 58.722 58.200 -0.073 0.000 0.927 70 S CB 0.393 63.547 63.200 -0.076 0.000 0.774 70 S HN 0.525 nan 8.310 nan 0.000 0.524 71 G N 1.430 110.221 108.800 -0.016 0.000 2.175 71 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 71 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 71 G C 0.820 175.718 174.900 -0.003 0.000 0.982 71 G CA 0.354 45.471 45.100 0.028 0.000 0.641 71 G HN 0.485 nan 8.290 nan 0.000 0.527 72 K N -0.664 119.707 120.400 -0.048 0.000 2.283 72 K HA 0.128 4.447 4.320 -0.002 0.000 0.202 72 K C 1.955 178.470 176.600 -0.141 0.000 1.048 72 K CA 1.004 57.240 56.287 -0.086 0.000 0.948 72 K CB -0.081 32.359 32.500 -0.100 0.000 0.742 72 K HN 0.347 nan 8.250 nan 0.000 0.458 73 L N 1.047 122.166 121.223 -0.173 0.000 2.591 73 L HA -0.025 4.314 4.340 -0.002 0.000 0.228 73 L C 1.027 177.507 176.870 -0.651 0.000 1.133 73 L CA 1.223 55.812 54.840 -0.418 0.000 0.880 73 L CB -0.283 41.538 42.059 -0.396 0.000 1.033 73 L HN 0.004 nan 8.230 nan 0.000 0.450 74 D N 0.068 120.355 120.400 -0.189 0.000 2.158 74 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 74 D C -0.584 175.735 176.300 0.032 0.000 0.995 74 D CA 1.448 55.506 54.000 0.097 0.000 0.846 74 D CB -0.899 40.044 40.800 0.237 0.000 0.941 74 D HN 0.225 nan 8.370 nan 0.000 0.456 75 P HA -0.080 nan 4.420 nan 0.000 0.218 75 P C 1.531 178.770 177.300 -0.101 0.000 1.149 75 P CA 0.599 63.665 63.100 -0.056 0.000 0.817 75 P CB 0.214 31.866 31.700 -0.080 0.000 0.785 76 V N -1.295 118.438 119.914 -0.302 0.000 2.358 76 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 76 V C 1.989 177.987 176.094 -0.161 0.000 1.047 76 V CA 1.771 63.875 62.300 -0.327 0.000 1.035 76 V CB -1.313 30.166 31.823 -0.574 0.000 0.658 76 V HN -0.011 nan 8.190 nan 0.000 0.452 77 F N 0.218 120.182 119.950 0.023 0.000 2.259 77 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 77 F C 2.476 178.379 175.800 0.172 0.000 1.088 77 F CA 1.068 59.056 58.000 -0.019 0.000 1.358 77 F CB -1.062 37.730 39.000 -0.346 0.000 1.040 77 F HN 0.171 nan 8.300 nan 0.000 0.505 78 Q N 1.099 121.172 119.800 0.455 0.000 2.050 78 Q HA -0.237 4.102 4.340 -0.002 0.000 0.202 78 Q C 2.403 178.529 176.000 0.209 0.000 0.980 78 Q CA 1.829 57.864 55.803 0.386 0.000 0.840 78 Q CB -0.124 28.747 28.738 0.221 0.000 0.898 78 Q HN 0.417 nan 8.270 nan 0.000 0.424 79 K N 0.364 120.840 120.400 0.127 0.000 2.026 79 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 79 K C 2.005 178.659 176.600 0.090 0.000 1.048 79 K CA 1.576 57.910 56.287 0.078 0.000 0.929 79 K CB 0.021 32.541 32.500 0.033 0.000 0.713 79 K HN 0.080 nan 8.250 nan 0.000 0.439 80 K N -0.003 120.466 120.400 0.116 0.000 2.097 80 K HA -0.125 4.193 4.320 -0.002 0.000 0.206 80 K C 2.179 178.846 176.600 0.112 0.000 1.049 80 K CA 1.240 57.595 56.287 0.114 0.000 0.933 80 K CB -0.147 32.454 32.500 0.168 0.000 0.717 80 K HN 0.245 nan 8.250 nan 0.000 0.442 81 A N 1.890 124.803 122.820 0.155 0.000 1.898 81 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 81 A C 1.598 179.246 177.584 0.107 0.000 1.181 81 A CA 1.779 53.903 52.037 0.145 0.000 0.620 81 A CB -0.329 18.813 19.000 0.236 0.000 0.819 81 A HN 0.168 nan 8.150 nan 0.000 0.442 82 D N 0.063 120.526 120.400 0.103 0.000 2.144 82 D HA -0.011 4.628 4.640 -0.002 0.000 0.200 82 D C 2.127 178.457 176.300 0.050 0.000 0.978 82 D CA 1.429 55.471 54.000 0.069 0.000 0.833 82 D CB -0.316 40.520 40.800 0.060 0.000 0.961 82 D HN 0.434 nan 8.370 nan 0.000 0.470 83 A N 0.076 122.926 122.820 0.050 0.000 1.970 83 A HA -0.086 4.233 4.320 -0.002 0.000 0.216 83 A C 1.053 178.653 177.584 0.027 0.000 1.170 83 A CA 0.714 52.770 52.037 0.033 0.000 0.645 83 A CB 0.135 19.151 19.000 0.027 0.000 0.816 83 A HN -0.010 nan 8.150 nan 0.000 0.447 84 D N -0.148 120.273 120.400 0.033 0.000 2.485 84 D HA 0.234 4.873 4.640 -0.002 0.000 0.229 84 D C 0.535 176.850 176.300 0.024 0.000 1.101 84 D CA -0.357 53.656 54.000 0.021 0.000 0.906 84 D CB 0.581 41.388 40.800 0.012 0.000 1.019 84 D HN -0.018 nan 8.370 nan 0.000 0.516 85 K N 0.993 121.405 120.400 0.020 0.000 2.360 85 K HA -0.091 4.228 4.320 -0.002 0.000 0.201 85 K C 1.566 178.175 176.600 0.016 0.000 1.046 85 K CA 0.951 57.250 56.287 0.021 0.000 0.940 85 K CB -0.474 32.035 32.500 0.016 0.000 0.748 85 K HN 0.479 nan 8.250 nan 0.000 0.465 86 T N -1.725 112.833 114.554 0.008 0.000 3.081 86 T HA 0.105 4.454 4.350 -0.002 0.000 0.250 86 T C 0.521 175.220 174.700 -0.001 0.000 1.100 86 T CA -0.107 61.994 62.100 0.001 0.000 1.038 86 T CB 0.269 69.132 68.868 -0.009 0.000 0.962 86 T HN -0.176 nan 8.240 nan 0.000 0.516 87 K N 3.154 123.557 120.400 0.005 0.000 2.345 87 K HA 0.410 4.729 4.320 -0.002 0.000 0.255 87 K C 0.017 176.639 176.600 0.037 0.000 0.934 87 K CA -0.370 55.919 56.287 0.004 0.000 0.801 87 K CB 1.937 34.425 32.500 -0.020 0.000 1.137 87 K HN 0.435 nan 8.250 nan 0.000 0.424 88 T N -1.258 113.323 114.554 0.044 0.000 2.874 88 T HA 0.215 4.564 4.350 -0.002 0.000 0.281 88 T C 1.329 176.104 174.700 0.125 0.000 0.994 88 T CA -0.615 61.541 62.100 0.094 0.000 1.015 88 T CB 0.447 69.369 68.868 0.089 0.000 1.028 88 T HN 0.451 nan 8.240 nan 0.000 0.523 89 F N 1.573 121.553 119.950 0.050 0.000 2.095 89 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 89 F C 2.565 178.393 175.800 0.046 0.000 1.104 89 F CA 2.013 60.057 58.000 0.075 0.000 1.232 89 F CB -0.930 38.120 39.000 0.083 0.000 0.987 89 F HN 0.740 nan 8.300 nan 0.000 0.475 90 A N 0.017 122.960 122.820 0.204 0.000 1.933 90 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 90 A C 2.095 179.651 177.584 -0.047 0.000 1.175 90 A CA 1.903 53.988 52.037 0.081 0.000 0.628 90 A CB -0.884 18.197 19.000 0.136 0.000 0.814 90 A HN 0.594 nan 8.150 nan 0.000 0.444 91 E N -0.344 119.841 120.200 -0.026 0.000 2.077 91 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 91 E C 1.894 178.439 176.600 -0.092 0.000 0.989 91 E CA 1.201 57.575 56.400 -0.044 0.000 0.800 91 E CB -0.274 29.410 29.700 -0.026 0.000 0.746 91 E HN 0.707 nan 8.360 nan 0.000 0.452 92 I N 1.085 121.571 120.570 -0.141 0.000 2.163 92 I HA -0.261 3.908 4.170 -0.002 0.000 0.240 92 I C 2.614 178.534 176.117 -0.327 0.000 1.081 92 I CA 1.095 62.302 61.300 -0.155 0.000 1.353 92 I CB -0.190 37.757 38.000 -0.089 0.000 1.054 92 I HN 0.003 nan 8.210 nan 0.000 0.407 93 K N 0.892 120.900 120.400 -0.653 0.000 2.097 93 K HA -0.221 4.098 4.320 -0.002 0.000 0.206 93 K C 1.660 178.035 176.600 -0.376 0.000 1.049 93 K CA 1.733 57.485 56.287 -0.892 0.000 0.933 93 K CB -0.003 32.033 32.500 -0.773 0.000 0.717 93 K HN 0.242 nan 8.250 nan 0.000 0.442 94 D N -0.433 119.854 120.400 -0.188 0.000 2.144 94 D HA -0.180 4.459 4.640 -0.002 0.000 0.200 94 D C 1.640 177.877 176.300 -0.105 0.000 0.978 94 D CA 0.912 54.873 54.000 -0.066 0.000 0.833 94 D CB -0.241 40.536 40.800 -0.038 0.000 0.961 94 D HN 0.295 nan 8.370 nan 0.000 0.470 95 Y N 0.588 120.728 120.300 -0.267 0.000 2.145 95 Y HA -0.298 4.251 4.550 -0.002 0.000 0.286 95 Y C 1.950 177.567 175.900 -0.472 0.000 1.145 95 Y CA 1.581 59.481 58.100 -0.333 0.000 1.148 95 Y CB -0.606 37.625 38.460 -0.381 0.000 0.981 95 Y HN -0.068 nan 8.280 nan 0.000 0.507 96 Y N -0.901 119.176 120.300 -0.372 0.000 2.439 96 Y HA -0.140 4.409 4.550 -0.002 0.000 0.292 96 Y C 2.740 178.301 175.900 -0.565 0.000 1.130 96 Y CA 1.630 59.336 58.100 -0.657 0.000 1.254 96 Y CB -0.854 37.314 38.460 -0.487 0.000 1.000 96 Y HN 0.408 nan 8.280 nan 0.000 0.554 97 H N 0.053 118.944 119.070 -0.298 0.000 2.326 97 H HA -0.121 4.434 4.556 -0.002 0.000 0.301 97 H C 1.959 177.113 175.328 -0.290 0.000 1.081 97 H CA 1.325 57.295 56.048 -0.130 0.000 1.334 97 H CB 0.270 29.991 29.762 -0.068 0.000 1.385 97 H HN 0.190 nan 8.280 nan 0.000 0.504 98 K N -0.172 120.011 120.400 -0.361 0.000 2.057 98 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 98 K C 2.391 178.517 176.600 -0.790 0.000 1.049 98 K CA 0.962 56.939 56.287 -0.517 0.000 0.931 98 K CB -0.171 32.063 32.500 -0.444 0.000 0.714 98 K HN 0.371 nan 8.250 nan 0.000 0.440 99 G N 0.506 108.547 108.800 -1.265 0.000 2.421 99 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 99 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 99 G C 1.098 175.300 174.900 -1.163 0.000 1.171 99 G CA 0.780 44.470 45.100 -2.350 0.000 0.775 99 G HN 0.193 nan 8.290 nan 0.000 0.543 100 Y N 1.302 121.260 120.300 -0.569 0.000 2.395 100 Y HA 0.453 5.002 4.550 -0.002 0.000 0.293 100 Y C 2.191 177.767 175.900 -0.540 0.000 1.123 100 Y CA -0.816 57.123 58.100 -0.268 0.000 1.227 100 Y CB -0.972 37.533 38.460 0.074 0.000 1.012 100 Y HN 0.212 nan 8.280 nan 0.000 0.552 101 A N 0.908 123.325 122.820 -0.672 0.000 2.583 101 A HA 0.285 4.604 4.320 -0.002 0.000 0.249 101 A C 0.724 177.926 177.584 -0.637 0.000 1.035 101 A CA 1.685 53.013 52.037 -1.182 0.000 0.777 101 A CB -0.456 18.154 19.000 -0.651 0.000 0.942 101 A HN 0.309 nan 8.150 nan 0.000 0.516 102 T N 0.381 114.610 114.554 -0.542 0.000 2.843 102 T HA 0.397 4.746 4.350 -0.002 0.000 0.337 102 T C -0.760 173.978 174.700 0.062 0.000 1.754 102 T CA 0.136 62.162 62.100 -0.124 0.000 1.052 102 T CB 0.999 69.853 68.868 -0.024 0.000 1.588 102 T HN 0.782 nan 8.240 nan 0.000 0.493 103 D N 1.624 122.085 120.400 0.102 0.000 2.431 103 D HA 0.199 4.838 4.640 -0.002 0.000 0.213 103 D C 0.456 176.862 176.300 0.177 0.000 1.130 103 D CA -0.081 54.007 54.000 0.146 0.000 0.834 103 D CB -0.123 40.745 40.800 0.112 0.000 0.985 103 D HN 0.554 nan 8.370 nan 0.000 0.504 104 I N 2.616 123.317 120.570 0.218 0.000 2.256 104 I HA 0.043 4.212 4.170 -0.002 0.000 0.294 104 I C 1.798 178.132 176.117 0.361 0.000 1.127 104 I CA -0.354 61.127 61.300 0.302 0.000 1.247 104 I CB 0.784 39.002 38.000 0.362 0.000 1.460 104 I HN 0.018 nan 8.210 nan 0.000 0.511 105 E N 6.514 126.890 120.200 0.293 0.000 2.150 105 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 105 E C 0.640 177.435 176.600 0.326 0.000 0.985 105 E CA 0.869 57.425 56.400 0.260 0.000 0.814 105 E CB 0.588 30.404 29.700 0.193 0.000 0.752 105 E HN 0.576 nan 8.360 nan 0.000 0.466 106 M N 0.550 120.353 119.600 0.339 0.000 2.484 106 M HA 0.496 4.975 4.480 -0.002 0.000 0.289 106 M C -2.046 174.408 176.300 0.257 0.000 1.206 106 M CA -0.692 54.776 55.300 0.280 0.000 0.892 106 M CB 2.371 34.969 32.600 -0.003 0.000 1.712 106 M HN -0.050 nan 8.290 nan 0.000 0.462 107 I N 2.557 123.238 120.570 0.186 0.000 2.499 107 I HA 0.596 4.765 4.170 -0.002 0.000 0.288 107 I C -0.195 176.023 176.117 0.169 0.000 1.048 107 I CA -0.834 60.482 61.300 0.027 0.000 1.062 107 I CB 2.330 40.165 38.000 -0.275 0.000 1.238 107 I HN 0.858 nan 8.210 nan 0.000 0.426 108 G N 6.928 115.775 108.800 0.078 0.000 2.470 108 G HA2 0.800 4.759 3.960 -0.002 0.000 0.320 108 G HA3 0.800 4.759 3.960 -0.002 0.000 0.320 108 G C -1.008 173.928 174.900 0.060 0.000 1.245 108 G CA -0.383 44.784 45.100 0.113 0.000 0.935 108 G HN 0.467 nan 8.290 nan 0.000 0.476 109 I N 1.411 122.060 120.570 0.132 0.000 2.447 109 I HA 0.485 4.654 4.170 -0.002 0.000 0.287 109 I C -0.540 175.616 176.117 0.065 0.000 1.023 109 I CA -0.492 60.846 61.300 0.064 0.000 1.083 109 I CB 2.265 40.302 38.000 0.061 0.000 1.245 109 I HN 0.496 nan 8.210 nan 0.000 0.434 110 E N 5.497 125.715 120.200 0.031 0.000 2.363 110 E HA 0.163 4.512 4.350 -0.002 0.000 0.281 110 E C -1.303 175.310 176.600 0.021 0.000 0.953 110 E CA -0.588 55.827 56.400 0.024 0.000 0.778 110 E CB 1.583 31.296 29.700 0.021 0.000 1.220 110 E HN 0.574 nan 8.360 nan 0.000 0.431 111 D N 2.793 123.202 120.400 0.015 0.000 2.720 111 D HA -0.225 4.414 4.640 -0.002 0.000 0.229 111 D C 0.727 177.047 176.300 0.034 0.000 1.198 111 D CA 1.812 55.824 54.000 0.019 0.000 0.639 111 D CB -1.248 39.563 40.800 0.018 0.000 1.003 111 D HN 0.966 nan 8.370 nan 0.000 0.411 112 G N -0.665 108.157 108.800 0.037 0.000 2.189 112 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.267 112 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.267 112 G C 0.414 175.370 174.900 0.093 0.000 0.975 112 G CA 0.435 45.576 45.100 0.069 0.000 0.644 112 G HN 0.571 nan 8.290 nan 0.000 0.537 113 I N 0.692 121.303 120.570 0.069 0.000 2.378 113 I HA 0.489 4.658 4.170 -0.002 0.000 0.291 113 I C 0.030 176.186 176.117 0.064 0.000 0.992 113 I CA -1.137 60.218 61.300 0.092 0.000 1.154 113 I CB 2.091 40.129 38.000 0.063 0.000 1.315 113 I HN -0.132 nan 8.210 nan 0.000 0.448 114 V N 5.886 125.873 119.914 0.122 0.000 2.398 114 V HA 0.370 4.489 4.120 -0.002 0.000 0.286 114 V C -0.174 175.844 176.094 -0.126 0.000 1.026 114 V CA -0.544 61.710 62.300 -0.076 0.000 0.868 114 V CB 1.678 33.400 31.823 -0.167 0.000 0.982 114 V HN 0.705 nan 8.190 nan 0.000 0.443 115 E N 3.252 123.276 120.200 -0.292 0.000 2.222 115 E HA 0.627 4.976 4.350 -0.002 0.000 0.267 115 E C -1.840 174.550 176.600 -0.350 0.000 0.884 115 E CA -0.611 55.689 56.400 -0.167 0.000 0.764 115 E CB 1.621 31.321 29.700 -0.001 0.000 1.169 115 E HN 0.515 nan 8.360 nan 0.000 0.413 116 F N 2.095 122.058 119.950 0.022 0.000 2.467 116 F HA 0.339 4.865 4.527 -0.002 0.000 0.336 116 F C -0.374 175.411 175.800 -0.025 0.000 1.123 116 F CA -0.815 57.219 58.000 0.058 0.000 0.964 116 F CB 1.247 40.268 39.000 0.034 0.000 1.136 116 F HN 0.430 nan 8.300 nan 0.000 0.447 117 H N 1.626 120.820 119.070 0.208 0.000 2.661 117 H HA 0.368 4.923 4.556 -0.001 0.000 0.290 117 H C -0.267 175.160 175.328 0.164 0.000 1.082 117 H CA -0.611 55.530 56.048 0.155 0.000 1.234 117 H CB 0.850 30.678 29.762 0.110 0.000 1.387 117 H HN 0.482 nan 8.280 nan 0.000 0.476 118 R N 3.912 124.533 120.500 0.201 0.000 2.246 118 R HA 0.265 4.604 4.340 -0.002 0.000 0.332 118 R C -0.311 176.067 176.300 0.130 0.000 0.974 118 R CA -0.104 56.092 56.100 0.160 0.000 0.837 118 R CB -0.051 30.317 30.300 0.113 0.000 1.145 118 R HN 0.982 nan 8.270 nan 0.000 0.467 119 N N 2.086 120.867 118.700 0.134 0.000 1.217 119 N HA -0.371 4.368 4.740 -0.002 0.000 0.134 119 N C -0.419 175.160 175.510 0.116 0.000 0.831 119 N CA 1.135 54.250 53.050 0.108 0.000 0.924 119 N CB -0.961 37.574 38.487 0.081 0.000 1.146 119 N HN 0.693 nan 8.380 nan 0.000 0.558 120 N N 2.248 121.002 118.700 0.090 0.000 2.320 120 N HA 0.108 4.847 4.740 -0.002 0.000 0.237 120 N C -1.313 174.242 175.510 0.074 0.000 1.129 120 N CA 0.463 53.566 53.050 0.089 0.000 0.854 120 N CB 0.155 38.682 38.487 0.066 0.000 1.083 120 N HN 0.331 nan 8.380 nan 0.000 0.504 121 E N -0.611 119.629 120.200 0.066 0.000 2.256 121 E HA 0.398 4.747 4.350 -0.002 0.000 0.267 121 E C -0.972 175.619 176.600 -0.016 0.000 0.892 121 E CA -0.620 55.797 56.400 0.028 0.000 0.775 121 E CB 2.009 31.725 29.700 0.026 0.000 1.207 121 E HN -0.057 nan 8.360 nan 0.000 0.420 122 T N 1.074 115.586 114.554 -0.070 0.000 2.893 122 T HA 0.655 5.004 4.350 -0.002 0.000 0.291 122 T C -0.670 173.996 174.700 -0.056 0.000 1.028 122 T CA -0.917 61.082 62.100 -0.168 0.000 0.995 122 T CB 1.576 70.232 68.868 -0.353 0.000 1.051 122 T HN 0.603 nan 8.240 nan 0.000 0.470 123 T N -1.190 113.371 114.554 0.011 0.000 2.896 123 T HA 0.877 5.226 4.350 -0.002 0.000 0.297 123 T C -0.751 174.065 174.700 0.194 0.000 1.108 123 T CA -0.882 61.264 62.100 0.077 0.000 1.004 123 T CB 1.799 70.701 68.868 0.058 0.000 1.159 123 T HN 0.860 nan 8.240 nan 0.000 0.499 124 S N -0.297 115.503 115.700 0.168 0.000 2.567 124 S HA 0.747 5.216 4.470 -0.002 0.000 0.270 124 S C -1.180 173.499 174.600 0.132 0.000 1.152 124 S CA -0.935 57.394 58.200 0.215 0.000 0.835 124 S CB 1.396 64.660 63.200 0.106 0.000 1.115 124 S HN 1.523 nan 8.310 nan 0.000 0.459 125 c N 1.606 120.294 118.600 0.147 0.000 3.082 125 c HA 0.694 5.263 4.570 -0.002 0.000 0.324 125 c C -1.172 172.903 174.090 -0.025 0.000 1.210 125 c CA -0.526 55.751 56.329 -0.086 0.000 1.366 125 c CB 1.544 43.761 42.510 -0.489 0.000 1.756 125 c HN 1.175 nan 8.230 nan 0.000 0.485 126 K N 3.969 124.335 120.400 -0.056 0.000 2.184 126 K HA 0.297 4.616 4.320 -0.002 0.000 0.259 126 K C -1.047 175.577 176.600 0.040 0.000 1.119 126 K CA -0.171 56.142 56.287 0.043 0.000 0.991 126 K CB -0.035 32.485 32.500 0.033 0.000 1.522 126 K HN 0.702 nan 8.250 nan 0.000 0.405 127 Y N 1.789 122.168 120.300 0.132 0.000 2.597 127 Y HA -0.060 4.489 4.550 -0.001 0.000 0.336 127 Y C 0.596 176.680 175.900 0.307 0.000 1.216 127 Y CA 0.407 58.639 58.100 0.220 0.000 1.463 127 Y CB 0.512 39.120 38.460 0.248 0.000 1.303 127 Y HN 0.498 nan 8.280 nan 0.000 0.576 128 D N 1.591 122.260 120.400 0.447 0.000 2.192 128 D HA 0.070 4.709 4.640 -0.002 0.000 0.246 128 D C -0.918 175.639 176.300 0.428 0.000 1.042 128 D CA -0.540 53.681 54.000 0.369 0.000 0.847 128 D CB 1.076 41.998 40.800 0.202 0.000 1.186 128 D HN 0.405 nan 8.370 nan 0.000 0.461 129 Y N 1.117 121.513 120.300 0.160 0.000 2.425 129 Y HA 0.087 4.636 4.550 -0.001 0.000 0.331 129 Y C 0.743 176.553 175.900 -0.150 0.000 1.157 129 Y CA 0.243 58.209 58.100 -0.224 0.000 1.372 129 Y CB 0.954 39.321 38.460 -0.154 0.000 1.253 129 Y HN 0.285 nan 8.280 nan 0.000 0.536 130 D N 2.757 122.730 120.400 -0.711 0.000 2.469 130 D HA 0.321 4.960 4.640 -0.002 0.000 0.213 130 D C 0.471 176.322 176.300 -0.748 0.000 1.135 130 D CA 1.057 54.744 54.000 -0.521 0.000 0.834 130 D CB 0.151 40.806 40.800 -0.241 0.000 1.009 130 D HN 0.976 nan 8.370 nan 0.000 0.507 131 G N -0.269 107.641 108.800 -1.484 0.000 2.428 131 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.202 131 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.202 131 G C -0.955 173.674 174.900 -0.453 0.000 1.247 131 G CA -0.379 44.136 45.100 -0.976 0.000 1.020 131 G HN 0.299 nan 8.290 nan 0.000 0.529 132 Y N -1.357 118.790 120.300 -0.255 0.000 2.634 132 Y HA 0.934 5.484 4.550 -0.001 0.000 0.340 132 Y C -0.398 175.361 175.900 -0.236 0.000 1.058 132 Y CA -1.587 56.330 58.100 -0.306 0.000 1.081 132 Y CB 1.859 40.008 38.460 -0.518 0.000 1.295 132 Y HN 0.725 nan 8.280 nan 0.000 0.487 133 K N 1.427 121.832 120.400 0.009 0.000 2.482 133 K HA 0.584 4.903 4.320 -0.002 0.000 0.251 133 K C -1.988 174.649 176.600 0.061 0.000 0.936 133 K CA -0.577 55.701 56.287 -0.016 0.000 0.791 133 K CB 1.406 33.846 32.500 -0.100 0.000 1.213 133 K HN 0.820 nan 8.250 nan 0.000 0.428 134 I N 5.901 126.533 120.570 0.104 0.000 2.304 134 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 134 I C -0.395 175.735 176.117 0.021 0.000 1.018 134 I CA -0.723 60.657 61.300 0.134 0.000 1.260 134 I CB 0.713 38.843 38.000 0.218 0.000 1.390 134 I HN 0.344 nan 8.210 nan 0.000 0.475 135 L N 5.904 127.114 121.223 -0.021 0.000 2.325 135 L HA 0.502 4.841 4.340 -0.002 0.000 0.278 135 L C -0.079 176.614 176.870 -0.296 0.000 1.023 135 L CA -0.493 54.202 54.840 -0.242 0.000 0.811 135 L CB 1.811 43.594 42.059 -0.461 0.000 1.249 135 L HN 0.498 nan 8.230 nan 0.000 0.431 136 T N 1.367 115.721 114.554 -0.333 0.000 2.772 136 T HA 0.448 4.797 4.350 -0.002 0.000 0.288 136 T C -0.553 173.969 174.700 -0.295 0.000 0.994 136 T CA -0.361 61.611 62.100 -0.214 0.000 0.951 136 T CB 0.259 69.052 68.868 -0.126 0.000 0.933 136 T HN 0.124 nan 8.240 nan 0.000 0.447 137 Y N 2.736 123.027 120.300 -0.014 0.000 2.300 137 Y HA 0.209 4.758 4.550 -0.001 0.000 0.328 137 Y C 2.020 177.915 175.900 -0.009 0.000 1.270 137 Y CA -1.109 56.988 58.100 -0.005 0.000 1.352 137 Y CB 0.842 39.308 38.460 0.010 0.000 1.286 137 Y HN 0.443 nan 8.280 nan 0.000 0.536 138 K N -0.308 120.181 120.400 0.149 0.000 2.228 138 K HA -0.233 4.086 4.320 -0.002 0.000 0.205 138 K C 1.416 178.057 176.600 0.068 0.000 1.045 138 K CA 2.143 58.477 56.287 0.079 0.000 0.931 138 K CB -1.248 31.296 32.500 0.074 0.000 0.727 138 K HN 0.644 nan 8.250 nan 0.000 0.458 139 S N -0.864 114.892 115.700 0.093 0.000 2.527 139 S HA 0.211 4.680 4.470 -0.002 0.000 0.222 139 S C 1.545 176.173 174.600 0.046 0.000 0.985 139 S CA 0.690 58.921 58.200 0.053 0.000 0.921 139 S CB -0.168 63.054 63.200 0.036 0.000 0.772 139 S HN 0.709 nan 8.310 nan 0.000 0.529 140 G N 0.764 109.602 108.800 0.064 0.000 2.259 140 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 140 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 140 G C 0.093 175.017 174.900 0.040 0.000 1.001 140 G CA -0.065 45.055 45.100 0.033 0.000 0.627 140 G HN 0.467 nan 8.290 nan 0.000 0.501 141 K N 1.123 121.572 120.400 0.083 0.000 2.276 141 K HA 0.507 4.826 4.320 -0.002 0.000 0.259 141 K C 0.510 177.230 176.600 0.200 0.000 1.001 141 K CA 0.287 56.629 56.287 0.091 0.000 0.927 141 K CB 0.693 33.237 32.500 0.073 0.000 0.969 141 K HN 0.444 nan 8.250 nan 0.000 0.490 142 K N -0.306 120.178 120.400 0.139 0.000 2.350 142 K HA 0.680 4.999 4.320 -0.002 0.000 0.241 142 K C -0.184 176.730 176.600 0.524 0.000 0.994 142 K CA -1.024 55.386 56.287 0.206 0.000 0.839 142 K CB 2.201 34.510 32.500 -0.318 0.000 1.244 142 K HN 0.751 nan 8.250 nan 0.000 0.443 143 G N 0.015 109.205 108.800 0.649 0.000 2.720 143 G HA2 0.486 4.445 3.960 -0.002 0.000 0.295 143 G HA3 0.486 4.445 3.960 -0.002 0.000 0.295 143 G C -1.710 173.439 174.900 0.415 0.000 1.437 143 G CA -0.474 44.982 45.100 0.593 0.000 0.886 143 G HN 0.261 nan 8.290 nan 0.000 0.509 144 V N 1.724 121.774 119.914 0.227 0.000 2.459 144 V HA 0.600 4.719 4.120 -0.002 0.000 0.295 144 V C -0.359 175.742 176.094 0.011 0.000 1.029 144 V CA -1.031 61.292 62.300 0.038 0.000 0.874 144 V CB 1.636 33.351 31.823 -0.181 0.000 0.985 144 V HN 0.651 nan 8.190 nan 0.000 0.438 145 R N 3.246 123.707 120.500 -0.064 0.000 2.393 145 R HA 0.462 4.801 4.340 -0.002 0.000 0.310 145 R C -1.512 174.717 176.300 -0.119 0.000 0.968 145 R CA -0.512 55.591 56.100 0.005 0.000 0.867 145 R CB 1.551 31.834 30.300 -0.029 0.000 1.124 145 R HN 0.611 nan 8.270 nan 0.000 0.450 146 Y N 3.220 123.690 120.300 0.283 0.000 2.353 146 Y HA 0.318 4.866 4.550 -0.002 0.000 0.340 146 Y C 0.544 176.610 175.900 0.278 0.000 0.972 146 Y CA -0.482 57.827 58.100 0.348 0.000 1.157 146 Y CB 1.102 39.898 38.460 0.560 0.000 1.157 146 Y HN 0.230 nan 8.280 nan 0.000 0.495 147 L N 4.267 125.553 121.223 0.104 0.000 2.334 147 L HA 0.574 4.913 4.340 -0.002 0.000 0.277 147 L C -0.924 175.855 176.870 -0.150 0.000 1.075 147 L CA -0.595 54.273 54.840 0.047 0.000 0.804 147 L CB 0.807 42.819 42.059 -0.077 0.000 1.174 147 L HN 0.438 nan 8.230 nan 0.000 0.438 148 F N 0.158 120.231 119.950 0.204 0.000 2.599 148 F HA 0.511 5.037 4.527 -0.002 0.000 0.311 148 F C -0.128 175.900 175.800 0.380 0.000 1.076 148 F CA -0.697 57.481 58.000 0.296 0.000 0.937 148 F CB 2.209 41.391 39.000 0.303 0.000 1.282 148 F HN 0.426 nan 8.300 nan 0.000 0.460 149 E N 0.724 121.278 120.200 0.590 0.000 2.292 149 E HA 0.432 4.781 4.350 -0.002 0.000 0.272 149 E C -1.755 174.995 176.600 0.250 0.000 0.881 149 E CA -0.690 55.978 56.400 0.447 0.000 0.754 149 E CB 2.280 32.175 29.700 0.325 0.000 1.201 149 E HN 0.766 nan 8.360 nan 0.000 0.425 150 c N 4.735 123.328 118.600 -0.011 0.000 2.325 150 c HA 0.419 4.988 4.570 -0.002 0.000 0.347 150 c C 0.408 174.393 174.090 -0.175 0.000 1.263 150 c CA -0.244 55.890 56.329 -0.324 0.000 1.806 150 c CB -0.808 41.391 42.510 -0.518 0.000 2.405 150 c HN 0.737 nan 8.230 nan 0.000 0.537 151 K N 3.030 123.355 120.400 -0.125 0.000 2.478 151 K HA 0.142 4.461 4.320 -0.002 0.000 0.205 151 K C -0.604 175.951 176.600 -0.074 0.000 1.033 151 K CA -0.045 56.198 56.287 -0.074 0.000 1.091 151 K CB 0.374 32.861 32.500 -0.022 0.000 0.844 151 K HN 0.657 nan 8.250 nan 0.000 0.507 152 D N 2.379 122.715 120.400 -0.107 0.000 2.428 152 D HA 0.088 4.727 4.640 -0.002 0.000 0.221 152 D C -1.158 175.094 176.300 -0.079 0.000 1.123 152 D CA -2.327 51.623 54.000 -0.082 0.000 0.869 152 D CB 1.239 41.986 40.800 -0.089 0.000 1.032 152 D HN -0.072 nan 8.370 nan 0.000 0.506 153 P HA -0.204 nan 4.420 nan 0.000 0.218 153 P C 0.417 177.688 177.300 -0.048 0.000 1.146 153 P CA 1.120 64.189 63.100 -0.052 0.000 0.820 153 P CB 0.446 32.123 31.700 -0.037 0.000 0.778 154 E N -0.108 120.066 120.200 -0.043 0.000 2.442 154 E HA 0.041 4.390 4.350 -0.002 0.000 0.195 154 E C 1.113 177.690 176.600 -0.040 0.000 1.030 154 E CA 0.118 56.497 56.400 -0.035 0.000 0.869 154 E CB -0.354 29.330 29.700 -0.026 0.000 0.857 154 E HN 0.186 nan 8.360 nan 0.000 0.505 155 S N 0.873 116.540 115.700 -0.056 0.000 2.585 155 S HA 0.107 4.576 4.470 -0.002 0.000 0.273 155 S C 0.889 175.453 174.600 -0.060 0.000 1.339 155 S CA -0.280 57.885 58.200 -0.059 0.000 1.028 155 S CB 0.635 63.778 63.200 -0.094 0.000 0.906 155 S HN -0.141 nan 8.310 nan 0.000 0.528 156 K N 1.819 122.191 120.400 -0.047 0.000 2.374 156 K HA 0.333 4.652 4.320 -0.002 0.000 0.202 156 K C 0.576 177.133 176.600 -0.072 0.000 1.040 156 K CA -0.007 56.249 56.287 -0.052 0.000 1.085 156 K CB 0.120 32.599 32.500 -0.035 0.000 0.873 156 K HN 0.595 nan 8.250 nan 0.000 0.539 157 A N 2.738 125.520 122.820 -0.064 0.000 2.327 157 A HA 0.377 4.696 4.320 -0.002 0.000 0.255 157 A C -2.249 175.244 177.584 -0.151 0.000 1.099 157 A CA -0.882 51.088 52.037 -0.113 0.000 0.801 157 A CB -0.462 18.590 19.000 0.087 0.000 1.062 157 A HN -0.076 nan 8.150 nan 0.000 0.496 158 P HA 0.060 nan 4.420 nan 0.000 0.265 158 P C 0.464 177.747 177.300 -0.028 0.000 1.193 158 P CA 0.085 63.098 63.100 -0.145 0.000 0.765 158 P CB 0.549 32.119 31.700 -0.217 0.000 0.823 159 K N 2.385 122.687 120.400 -0.162 0.000 2.148 159 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 159 K C -0.254 176.138 176.600 -0.347 0.000 1.050 159 K CA 1.329 57.391 56.287 -0.375 0.000 0.942 159 K CB 0.024 32.114 32.500 -0.684 0.000 0.724 159 K HN 0.416 nan 8.250 nan 0.000 0.446 160 Y N 0.394 120.780 120.300 0.144 0.000 2.425 160 Y HA 0.418 4.967 4.550 -0.003 0.000 0.344 160 Y C -0.162 175.809 175.900 0.119 0.000 0.969 160 Y CA -1.537 56.657 58.100 0.157 0.000 1.052 160 Y CB 1.536 40.046 38.460 0.084 0.000 1.215 160 Y HN -0.023 nan 8.280 nan 0.000 0.451 161 I N -0.432 120.305 120.570 0.279 0.000 2.894 161 I HA 0.761 4.930 4.170 -0.002 0.000 0.302 161 I C -1.654 174.527 176.117 0.108 0.000 1.188 161 I CA -1.117 60.222 61.300 0.065 0.000 1.014 161 I CB 2.844 40.713 38.000 -0.218 0.000 1.242 161 I HN 0.546 nan 8.210 nan 0.000 0.430 162 Q N 3.365 123.178 119.800 0.020 0.000 2.305 162 Q HA 0.540 4.879 4.340 -0.002 0.000 0.271 162 Q C -1.907 174.069 176.000 -0.040 0.000 1.046 162 Q CA -0.525 55.354 55.803 0.125 0.000 0.798 162 Q CB 3.170 32.005 28.738 0.162 0.000 1.286 162 Q HN 0.556 nan 8.270 nan 0.000 0.435 163 F N 0.805 120.747 119.950 -0.013 0.000 2.421 163 F HA 0.521 5.046 4.527 -0.002 0.000 0.337 163 F C 0.414 176.289 175.800 0.125 0.000 1.105 163 F CA -0.475 57.371 58.000 -0.256 0.000 1.049 163 F CB 2.097 40.352 39.000 -1.243 0.000 1.139 163 F HN 0.298 nan 8.300 nan 0.000 0.479 164 S N 1.818 117.733 115.700 0.358 0.000 2.672 164 S HA 0.441 4.910 4.470 -0.002 0.000 0.291 164 S C -0.969 173.761 174.600 0.217 0.000 1.145 164 S CA -0.711 57.704 58.200 0.359 0.000 1.013 164 S CB 0.588 64.043 63.200 0.425 0.000 1.017 164 S HN 0.695 nan 8.310 nan 0.000 0.487 165 D N 2.628 123.096 120.400 0.114 0.000 2.712 165 D HA 0.175 4.814 4.640 -0.002 0.000 0.300 165 D C 0.166 176.344 176.300 -0.204 0.000 1.521 165 D CA -0.282 53.622 54.000 -0.161 0.000 0.790 165 D CB -0.704 40.140 40.800 0.073 0.000 1.155 165 D HN 0.680 nan 8.370 nan 0.000 0.456 166 H N -0.292 118.895 119.070 0.195 0.000 3.080 166 H HA -0.158 4.397 4.556 -0.001 0.000 0.254 166 H C -0.241 175.135 175.328 0.079 0.000 1.179 166 H CA 0.881 57.017 56.048 0.146 0.000 1.144 166 H CB -2.121 27.734 29.762 0.154 0.000 1.261 166 H HN 0.433 nan 8.280 nan 0.000 0.333 167 I N 1.293 121.939 120.570 0.126 0.000 2.474 167 I HA 0.239 4.408 4.170 -0.002 0.000 0.294 167 I C 1.688 177.833 176.117 0.046 0.000 1.005 167 I CA -0.674 60.650 61.300 0.039 0.000 1.113 167 I CB 1.939 39.921 38.000 -0.029 0.000 1.289 167 I HN 0.111 nan 8.210 nan 0.000 0.436 168 I N 2.060 122.588 120.570 -0.070 0.000 4.050 168 I HA 0.723 4.892 4.170 -0.002 0.000 0.327 168 I C 0.164 176.233 176.117 -0.080 0.000 1.473 168 I CA -0.123 61.118 61.300 -0.097 0.000 1.124 168 I CB 0.564 38.300 38.000 -0.439 0.000 1.129 168 I HN 0.467 nan 8.210 nan 0.000 0.428 169 A N 0.836 123.590 122.820 -0.109 0.000 2.612 169 A HA 0.745 5.064 4.320 -0.002 0.000 0.293 169 A C -2.962 174.504 177.584 -0.196 0.000 1.075 169 A CA -1.341 50.619 52.037 -0.128 0.000 0.680 169 A CB 0.556 19.497 19.000 -0.098 0.000 1.279 169 A HN -0.024 nan 8.150 nan 0.000 0.411 170 P HA 0.169 nan 4.420 nan 0.000 0.259 170 P C -0.410 176.752 177.300 -0.230 0.000 1.155 170 P CA 0.934 63.882 63.100 -0.254 0.000 0.759 170 P CB 0.102 31.690 31.700 -0.187 0.000 0.753 171 R N 2.000 122.321 120.500 -0.298 0.000 3.329 171 R HA 0.117 4.456 4.340 -0.002 0.000 0.251 171 R C -1.300 174.811 176.300 -0.316 0.000 1.023 171 R CA -0.863 55.094 56.100 -0.239 0.000 1.009 171 R CB 0.842 31.036 30.300 -0.176 0.000 1.250 171 R HN 0.110 nan 8.270 nan 0.000 0.518 172 K N 2.085 122.347 120.400 -0.229 0.000 2.416 172 K HA 0.075 4.394 4.320 -0.002 0.000 0.283 172 K C -0.062 176.434 176.600 -0.173 0.000 1.037 172 K CA 0.134 56.287 56.287 -0.223 0.000 0.995 172 K CB 1.417 33.850 32.500 -0.112 0.000 0.938 172 K HN 0.541 nan 8.250 nan 0.000 0.475 173 S N 1.194 116.752 115.700 -0.237 0.000 2.562 173 S HA 0.012 4.481 4.470 -0.002 0.000 0.281 173 S C 1.311 176.030 174.600 0.198 0.000 1.333 173 S CA -0.013 58.143 58.200 -0.074 0.000 1.052 173 S CB 0.459 63.590 63.200 -0.116 0.000 0.884 173 S HN 0.624 nan 8.310 nan 0.000 0.506 174 S N 2.671 118.467 115.700 0.159 0.000 2.497 174 S HA 0.179 4.648 4.470 -0.002 0.000 0.218 174 S C 0.340 175.114 174.600 0.290 0.000 1.023 174 S CA -0.021 58.311 58.200 0.220 0.000 0.913 174 S CB -0.252 63.039 63.200 0.152 0.000 0.800 174 S HN 0.980 nan 8.310 nan 0.000 0.505 175 H N -0.730 118.366 119.070 0.045 0.000 3.060 175 H HA 0.520 5.076 4.556 -0.002 0.000 0.330 175 H C -1.646 173.579 175.328 -0.171 0.000 1.305 175 H CA -1.060 54.813 56.048 -0.291 0.000 1.209 175 H CB 0.432 29.525 29.762 -1.115 0.000 1.913 175 H HN 0.299 nan 8.280 nan 0.000 0.534 176 F N 0.050 119.748 119.950 -0.420 0.000 2.645 176 F HA 0.606 5.132 4.527 -0.001 0.000 0.310 176 F C -1.613 173.951 175.800 -0.393 0.000 1.102 176 F CA -1.008 56.726 58.000 -0.444 0.000 0.952 176 F CB 1.603 40.488 39.000 -0.192 0.000 1.326 176 F HN 0.521 nan 8.300 nan 0.000 0.456 177 H N 2.820 122.058 119.070 0.280 0.000 2.459 177 H HA 0.602 5.157 4.556 -0.002 0.000 0.332 177 H C -0.932 174.462 175.328 0.110 0.000 1.094 177 H CA -0.645 55.516 56.048 0.189 0.000 1.224 177 H CB 2.640 32.461 29.762 0.098 0.000 1.449 177 H HN 0.862 nan 8.280 nan 0.000 0.484 178 I N 3.199 123.805 120.570 0.061 0.000 2.509 178 I HA 0.335 4.504 4.170 -0.002 0.000 0.293 178 I C -1.291 174.621 176.117 -0.342 0.000 1.020 178 I CA -0.854 60.333 61.300 -0.188 0.000 1.088 178 I CB 1.207 39.070 38.000 -0.229 0.000 1.267 178 I HN 0.269 nan 8.210 nan 0.000 0.430 179 F N 7.261 127.192 119.950 -0.031 0.000 2.458 179 F HA 0.594 5.120 4.527 -0.002 0.000 0.336 179 F C -0.197 175.585 175.800 -0.030 0.000 1.114 179 F CA -0.505 57.512 58.000 0.028 0.000 0.987 179 F CB 1.817 40.850 39.000 0.055 0.000 1.130 179 F HN 0.176 nan 8.300 nan 0.000 0.458 180 M N 2.533 122.207 119.600 0.123 0.000 2.393 180 M HA 0.799 5.278 4.480 -0.002 0.000 0.299 180 M C -0.184 176.160 176.300 0.074 0.000 1.103 180 M CA -0.497 54.830 55.300 0.045 0.000 0.910 180 M CB 2.621 35.179 32.600 -0.069 0.000 1.659 180 M HN 0.749 nan 8.290 nan 0.000 0.445 181 G N 0.717 109.575 108.800 0.097 0.000 2.576 181 G HA2 0.397 4.356 3.960 -0.002 0.000 0.290 181 G HA3 0.397 4.356 3.960 -0.002 0.000 0.290 181 G C -1.015 173.964 174.900 0.132 0.000 1.442 181 G CA -0.610 44.558 45.100 0.113 0.000 0.792 181 G HN 0.699 nan 8.290 nan 0.000 0.491 182 N N -0.503 118.261 118.700 0.107 0.000 2.159 182 N HA 0.085 4.824 4.740 -0.002 0.000 0.217 182 N C 0.009 175.612 175.510 0.155 0.000 1.223 182 N CA -0.009 53.071 53.050 0.051 0.000 0.896 182 N CB 1.330 39.804 38.487 -0.021 0.000 1.064 182 N HN 0.508 nan 8.380 nan 0.000 0.518 183 D N 0.817 121.356 120.400 0.232 0.000 2.355 183 D HA 0.028 4.667 4.640 -0.002 0.000 0.233 183 D C 0.917 177.371 176.300 0.257 0.000 0.997 183 D CA 1.017 55.134 54.000 0.194 0.000 0.920 183 D CB 0.193 41.049 40.800 0.093 0.000 1.063 183 D HN 0.172 nan 8.370 nan 0.000 0.465 184 S N -1.139 114.614 115.700 0.088 0.000 2.578 184 S HA 0.174 4.643 4.470 -0.002 0.000 0.272 184 S C 0.280 174.591 174.600 -0.482 0.000 1.145 184 S CA -0.772 57.234 58.200 -0.322 0.000 0.835 184 S CB 2.286 65.386 63.200 -0.166 0.000 1.104 184 S HN -0.157 nan 8.310 nan 0.000 0.458 185 Q N 0.471 119.844 119.800 -0.711 0.000 2.119 185 Q HA -0.142 4.197 4.340 -0.002 0.000 0.201 185 Q C 1.883 177.739 176.000 -0.241 0.000 0.972 185 Q CA 2.009 57.555 55.803 -0.429 0.000 0.847 185 Q CB -0.429 28.076 28.738 -0.388 0.000 0.903 185 Q HN 0.835 nan 8.270 nan 0.000 0.433 186 Q N 0.592 120.263 119.800 -0.216 0.000 2.084 186 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 186 Q C 2.082 178.012 176.000 -0.118 0.000 0.978 186 Q CA 1.908 57.620 55.803 -0.151 0.000 0.844 186 Q CB -0.518 28.145 28.738 -0.126 0.000 0.898 186 Q HN 0.236 nan 8.270 nan 0.000 0.426 187 S N -0.835 114.806 115.700 -0.099 0.000 2.365 187 S HA -0.130 4.339 4.470 -0.002 0.000 0.225 187 S C 1.780 176.355 174.600 -0.042 0.000 1.039 187 S CA 1.421 59.591 58.200 -0.050 0.000 1.033 187 S CB -0.338 62.852 63.200 -0.018 0.000 0.887 187 S HN 0.519 nan 8.310 nan 0.000 0.447 188 L N 0.894 122.084 121.223 -0.054 0.000 2.141 188 L HA -0.033 4.306 4.340 -0.002 0.000 0.209 188 L C 2.334 179.085 176.870 -0.198 0.000 1.094 188 L CA 0.868 55.678 54.840 -0.051 0.000 0.763 188 L CB -0.533 41.522 42.059 -0.007 0.000 0.908 188 L HN 0.362 nan 8.230 nan 0.000 0.437 189 L N -0.489 120.618 121.223 -0.193 0.000 2.201 189 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 189 L C 1.821 178.586 176.870 -0.175 0.000 1.105 189 L CA 1.304 56.008 54.840 -0.226 0.000 0.775 189 L CB -0.624 41.326 42.059 -0.182 0.000 0.913 189 L HN 0.400 nan 8.230 nan 0.000 0.440 190 N N -0.918 117.716 118.700 -0.110 0.000 2.457 190 N HA -0.064 4.675 4.740 -0.002 0.000 0.180 190 N C 0.510 176.017 175.510 -0.005 0.000 1.050 190 N CA -0.050 52.966 53.050 -0.056 0.000 0.906 190 N CB 0.264 38.729 38.487 -0.037 0.000 0.968 190 N HN 0.222 nan 8.380 nan 0.000 0.445 191 E N 0.517 120.720 120.200 0.005 0.000 2.384 191 E HA 0.021 4.370 4.350 -0.002 0.000 0.266 191 E C 0.536 177.265 176.600 0.215 0.000 1.012 191 E CA 0.526 57.007 56.400 0.135 0.000 0.901 191 E CB 0.978 30.840 29.700 0.270 0.000 0.967 191 E HN 0.187 nan 8.360 nan 0.000 0.435 192 M N 1.481 121.253 119.600 0.287 0.000 2.139 192 M HA 0.012 4.491 4.480 -0.002 0.000 0.343 192 M C 1.254 177.843 176.300 0.481 0.000 0.886 192 M CA 0.448 55.966 55.300 0.362 0.000 1.134 192 M CB 0.104 32.855 32.600 0.252 0.000 2.064 192 M HN 0.463 nan 8.290 nan 0.000 0.699 193 E N 0.058 120.436 120.200 0.297 0.000 2.244 193 E HA 0.076 4.425 4.350 -0.002 0.000 0.196 193 E C 0.613 176.941 176.600 -0.454 0.000 0.939 193 E CA 0.208 56.642 56.400 0.057 0.000 0.884 193 E CB 0.091 29.762 29.700 -0.049 0.000 0.850 193 E HN 0.268 nan 8.360 nan 0.000 0.481 194 N N 0.920 119.434 118.700 -0.309 0.000 2.400 194 N HA 0.112 4.851 4.740 -0.002 0.000 0.288 194 N C -1.591 173.697 175.510 -0.370 0.000 1.024 194 N CA -0.764 51.952 53.050 -0.557 0.000 0.894 194 N CB 0.850 39.178 38.487 -0.266 0.000 1.173 194 N HN 0.290 nan 8.380 nan 0.000 0.487 195 W N 2.579 123.775 121.300 -0.173 0.000 2.113 195 W HA 0.304 4.962 4.660 -0.002 0.000 0.290 195 W C -3.046 173.427 176.519 -0.077 0.000 1.033 195 W CA -1.686 55.456 57.345 -0.338 0.000 1.156 195 W CB -0.875 28.354 29.460 -0.385 0.000 1.109 195 W HN 0.349 nan 8.180 nan 0.000 0.290 196 P HA -0.068 nan 4.420 nan 0.000 0.259 196 P C 0.342 177.778 177.300 0.225 0.000 1.163 196 P CA 1.654 64.832 63.100 0.129 0.000 0.760 196 P CB 0.730 32.569 31.700 0.232 0.000 0.762 197 T N 3.956 118.519 114.554 0.014 0.000 2.823 197 T HA 0.521 4.870 4.350 -0.002 0.000 0.279 197 T C -0.736 173.633 174.700 -0.552 0.000 0.998 197 T CA -0.154 61.938 62.100 -0.012 0.000 0.994 197 T CB 0.471 69.550 68.868 0.352 0.000 0.960 197 T HN 0.109 nan 8.240 nan 0.000 0.448 198 Y N 1.119 121.204 120.300 -0.358 0.000 2.425 198 Y HA 0.618 5.168 4.550 -0.001 0.000 0.344 198 Y C -0.754 175.102 175.900 -0.073 0.000 0.969 198 Y CA -1.182 56.743 58.100 -0.292 0.000 1.052 198 Y CB 1.405 39.427 38.460 -0.729 0.000 1.215 198 Y HN 0.560 nan 8.280 nan 0.000 0.451 199 Y N 1.722 122.164 120.300 0.236 0.000 2.562 199 Y HA 0.540 5.089 4.550 -0.002 0.000 0.343 199 Y C -2.390 173.708 175.900 0.329 0.000 1.025 199 Y CA -3.131 55.167 58.100 0.331 0.000 1.082 199 Y CB 1.580 40.095 38.460 0.091 0.000 1.264 199 Y HN 0.366 nan 8.280 nan 0.000 0.478 200 P HA -0.098 nan 4.420 nan 0.000 0.262 200 P C 0.216 177.493 177.300 -0.039 0.000 1.182 200 P CA 0.583 63.534 63.100 -0.248 0.000 0.761 200 P CB 0.278 31.810 31.700 -0.281 0.000 0.795 201 Y N 4.369 124.564 120.300 -0.175 0.000 2.207 201 Y HA -0.297 4.252 4.550 -0.002 0.000 0.287 201 Y C 2.054 177.905 175.900 -0.082 0.000 1.156 201 Y CA 1.745 59.799 58.100 -0.078 0.000 1.182 201 Y CB -0.287 38.120 38.460 -0.088 0.000 0.979 201 Y HN 0.362 nan 8.280 nan 0.000 0.521 202 Q N 0.051 119.803 119.800 -0.079 0.000 2.291 202 Q HA -0.087 4.252 4.340 -0.002 0.000 0.205 202 Q C 0.632 176.535 176.000 -0.161 0.000 0.970 202 Q CA 0.492 56.216 55.803 -0.132 0.000 0.876 202 Q CB -0.974 27.727 28.738 -0.062 0.000 0.935 202 Q HN 0.410 nan 8.270 nan 0.000 0.455 203 L N 3.535 124.676 121.223 -0.137 0.000 2.462 203 L HA 0.050 4.389 4.340 -0.002 0.000 0.272 203 L C 0.236 177.028 176.870 -0.130 0.000 1.166 203 L CA 0.002 54.781 54.840 -0.102 0.000 0.880 203 L CB 0.845 42.882 42.059 -0.037 0.000 1.142 203 L HN 0.282 nan 8.230 nan 0.000 0.473 204 S N 2.215 117.850 115.700 -0.109 0.000 2.584 204 S HA 0.095 4.564 4.470 -0.002 0.000 0.270 204 S C 1.361 175.889 174.600 -0.120 0.000 1.346 204 S CA -0.017 58.113 58.200 -0.117 0.000 1.018 204 S CB 0.642 63.791 63.200 -0.084 0.000 0.899 204 S HN 0.789 nan 8.310 nan 0.000 0.542 205 S N 0.377 116.001 115.700 -0.127 0.000 2.399 205 S HA -0.196 4.273 4.470 -0.002 0.000 0.231 205 S C 1.652 176.175 174.600 -0.128 0.000 1.022 205 S CA 1.085 59.202 58.200 -0.138 0.000 0.983 205 S CB -0.788 62.336 63.200 -0.127 0.000 0.803 205 S HN 0.915 nan 8.310 nan 0.000 0.480 206 E N 1.532 121.673 120.200 -0.098 0.000 2.106 206 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 206 E C 1.931 178.486 176.600 -0.075 0.000 0.984 206 E CA 1.218 57.568 56.400 -0.082 0.000 0.806 206 E CB -0.190 29.474 29.700 -0.061 0.000 0.750 206 E HN 0.743 nan 8.360 nan 0.000 0.458 207 E N -0.112 120.048 120.200 -0.066 0.000 2.150 207 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 207 E C 2.146 178.711 176.600 -0.060 0.000 0.985 207 E CA 1.032 57.409 56.400 -0.038 0.000 0.814 207 E CB 0.213 29.901 29.700 -0.018 0.000 0.752 207 E HN 0.157 nan 8.360 nan 0.000 0.466 208 V N 0.858 120.694 119.914 -0.130 0.000 2.295 208 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 208 V C 2.310 178.249 176.094 -0.258 0.000 1.049 208 V CA 1.318 63.462 62.300 -0.261 0.000 1.024 208 V CB -0.351 31.237 31.823 -0.392 0.000 0.648 208 V HN 0.137 nan 8.190 nan 0.000 0.447 209 V N -0.212 119.579 119.914 -0.204 0.000 2.343 209 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 209 V C 2.432 178.457 176.094 -0.114 0.000 1.051 209 V CA 2.001 64.191 62.300 -0.183 0.000 1.036 209 V CB -0.643 31.084 31.823 -0.160 0.000 0.654 209 V HN 0.610 nan 8.190 nan 0.000 0.451 210 E N -0.158 119.999 120.200 -0.071 0.000 2.058 210 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 210 E C 2.295 178.903 176.600 0.014 0.000 0.997 210 E CA 1.508 57.895 56.400 -0.022 0.000 0.801 210 E CB -0.149 29.550 29.700 -0.002 0.000 0.746 210 E HN 0.664 nan 8.360 nan 0.000 0.450 211 E N 0.186 120.404 120.200 0.029 0.000 2.110 211 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 211 E C 2.102 178.773 176.600 0.118 0.000 0.988 211 E CA 1.106 57.567 56.400 0.101 0.000 0.804 211 E CB -0.044 29.760 29.700 0.173 0.000 0.745 211 E HN 0.283 nan 8.360 nan 0.000 0.458 212 M N -0.392 119.229 119.600 0.035 0.000 2.175 212 M HA -0.136 4.343 4.480 -0.002 0.000 0.264 212 M C 2.280 178.601 176.300 0.036 0.000 1.063 212 M CA 1.385 56.710 55.300 0.042 0.000 1.119 212 M CB -0.120 32.429 32.600 -0.084 0.000 1.377 212 M HN 0.133 nan 8.290 nan 0.000 0.415 213 M N -1.286 118.310 119.600 -0.007 0.000 2.236 213 M HA -0.097 4.381 4.480 -0.002 0.000 0.266 213 M C 2.159 178.475 176.300 0.026 0.000 1.070 213 M CA 1.208 56.502 55.300 -0.010 0.000 1.137 213 M CB -0.132 32.448 32.600 -0.033 0.000 1.378 213 M HN 0.121 nan 8.290 nan 0.000 0.426 214 S N -1.754 113.985 115.700 0.064 0.000 2.456 214 S HA 0.018 4.487 4.470 -0.002 0.000 0.224 214 S C -0.037 174.680 174.600 0.195 0.000 1.035 214 S CA 0.130 58.387 58.200 0.096 0.000 0.940 214 S CB -0.034 63.212 63.200 0.078 0.000 0.799 214 S HN 0.499 nan 8.310 nan 0.000 0.508 215 H N 0.000 119.105 119.070 0.058 0.000 2.539 215 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 215 H CA 0.000 56.095 56.048 0.078 0.000 1.023 215 H CB 0.000 29.801 29.762 0.065 0.000 1.292 215 H HN 0.000 nan 8.280 nan 0.000 0.496