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 1y9k_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVVIERIPKE AIPKSLLLLA DPSERQIATY VQRGLTYVAK QGGSVIGVYV DATA SEQUENCE LLETRPKTXE IXNIAVAEHL QGKGIGKKLL RHAVETAKGY GXSKLEVGTG DATA SEQUENCE NSSVSQLALY QKCGFRIFSI DFDYFSKHYE EEIIENGIVC RDXIRLAXEL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.021 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 V N 2.741 122.669 119.914 0.024 0.000 2.394 3 V HA 0.629 4.749 4.120 -0.000 0.000 0.282 3 V C 0.071 176.184 176.094 0.032 0.000 1.031 3 V CA -0.473 61.842 62.300 0.025 0.000 0.881 3 V CB 1.455 33.293 31.823 0.025 0.000 0.982 3 V HN 1.101 nan 8.190 nan 0.000 0.451 4 V N 4.636 124.566 119.914 0.027 0.000 2.370 4 V HA 0.628 4.748 4.120 -0.000 0.000 0.283 4 V C -0.280 175.825 176.094 0.019 0.000 1.023 4 V CA -0.602 61.717 62.300 0.032 0.000 0.857 4 V CB 1.161 33.003 31.823 0.032 0.000 0.985 4 V HN 0.630 nan 8.190 nan 0.000 0.443 5 I N 5.309 125.888 120.570 0.014 0.000 2.359 5 I HA 0.632 4.802 4.170 -0.000 0.000 0.294 5 I C 0.169 176.280 176.117 -0.008 0.000 0.987 5 I CA -0.174 61.088 61.300 -0.063 0.000 1.225 5 I CB 1.431 39.278 38.000 -0.255 0.000 1.366 5 I HN 0.921 nan 8.210 nan 0.000 0.466 6 E N 4.907 125.110 120.200 0.006 0.000 2.413 6 E HA 0.564 4.914 4.350 -0.000 0.000 0.277 6 E C -1.049 175.558 176.600 0.011 0.000 0.958 6 E CA -1.306 55.137 56.400 0.071 0.000 0.779 6 E CB 1.703 31.424 29.700 0.034 0.000 1.278 6 E HN 0.345 nan 8.360 nan 0.000 0.456 7 R N 1.427 121.889 120.500 -0.062 0.000 2.490 7 R HA 0.428 4.768 4.340 -0.000 0.000 0.280 7 R C -0.521 175.625 176.300 -0.258 0.000 1.077 7 R CA -0.133 55.703 56.100 -0.439 0.000 1.065 7 R CB 0.329 30.345 30.300 -0.474 0.000 1.003 7 R HN 0.640 nan 8.270 nan 0.000 0.470 8 I N 0.991 121.387 120.570 -0.291 0.000 2.785 8 I HA 0.684 4.854 4.170 -0.000 0.000 0.302 8 I C -2.368 173.657 176.117 -0.154 0.000 1.069 8 I CA -2.888 58.313 61.300 -0.166 0.000 1.045 8 I CB 2.314 40.240 38.000 -0.123 0.000 1.236 8 I HN 0.548 nan 8.210 nan 0.000 0.429 9 P HA 0.224 nan 4.420 nan 0.000 0.274 9 P C -0.134 177.127 177.300 -0.065 0.000 1.237 9 P CA -0.408 62.647 63.100 -0.075 0.000 0.793 9 P CB 1.105 32.775 31.700 -0.050 0.000 0.977 10 K N 0.804 121.172 120.400 -0.053 0.000 2.107 10 K HA -0.207 4.113 4.320 -0.000 0.000 0.211 10 K C 1.580 178.157 176.600 -0.037 0.000 1.049 10 K CA 2.015 58.277 56.287 -0.041 0.000 0.927 10 K CB -0.076 32.405 32.500 -0.031 0.000 0.714 10 K HN 0.639 nan 8.250 nan 0.000 0.452 11 E N -0.390 119.791 120.200 -0.033 0.000 2.465 11 E HA 0.039 4.388 4.350 -0.000 0.000 0.191 11 E C 0.517 177.101 176.600 -0.027 0.000 1.053 11 E CA 0.422 56.806 56.400 -0.027 0.000 0.869 11 E CB 0.713 30.400 29.700 -0.022 0.000 0.977 11 E HN 0.238 nan 8.360 nan 0.000 0.483 12 A N 1.567 124.368 122.820 -0.032 0.000 2.589 12 A HA 0.293 4.613 4.320 -0.000 0.000 0.283 12 A C 0.815 178.381 177.584 -0.030 0.000 1.187 12 A CA -0.618 51.401 52.037 -0.030 0.000 0.957 12 A CB -0.491 18.489 19.000 -0.034 0.000 1.175 12 A HN 0.362 nan 8.150 nan 0.000 0.532 13 I N -1.208 119.343 120.570 -0.031 0.000 2.710 13 I HA 0.303 4.472 4.170 -0.000 0.000 0.286 13 I C -2.228 173.881 176.117 -0.013 0.000 1.181 13 I CA -1.576 59.709 61.300 -0.025 0.000 1.430 13 I CB 0.271 38.257 38.000 -0.024 0.000 1.367 13 I HN -0.022 nan 8.210 nan 0.000 0.577 14 P HA 0.145 nan 4.420 nan 0.000 0.252 14 P C -0.177 177.133 177.300 0.017 0.000 1.727 14 P CA -0.343 62.761 63.100 0.007 0.000 1.134 14 P CB 0.312 32.019 31.700 0.012 0.000 1.876 15 K N 0.690 121.096 120.400 0.010 0.000 2.113 15 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 15 K C 2.044 178.661 176.600 0.027 0.000 1.047 15 K CA 1.892 58.187 56.287 0.014 0.000 0.928 15 K CB -0.714 31.788 32.500 0.004 0.000 0.716 15 K HN 0.359 nan 8.250 nan 0.000 0.446 16 S N 1.802 117.516 115.700 0.024 0.000 2.368 16 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 16 S C 1.949 176.572 174.600 0.039 0.000 1.044 16 S CA 1.345 59.563 58.200 0.029 0.000 1.062 16 S CB -0.506 62.709 63.200 0.025 0.000 0.931 16 S HN 0.148 nan 8.310 nan 0.000 0.440 17 L N 1.095 122.343 121.223 0.042 0.000 2.209 17 L HA 0.334 4.673 4.340 -0.000 0.000 0.207 17 L C 2.123 179.032 176.870 0.065 0.000 1.094 17 L CA 1.045 55.915 54.840 0.050 0.000 0.790 17 L CB -0.701 41.386 42.059 0.047 0.000 0.932 17 L HN 0.292 nan 8.230 nan 0.000 0.447 18 L N -1.503 119.763 121.223 0.072 0.000 2.201 18 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 18 L C 2.208 179.141 176.870 0.105 0.000 1.105 18 L CA 0.792 55.694 54.840 0.103 0.000 0.775 18 L CB -0.371 41.750 42.059 0.102 0.000 0.913 18 L HN 0.240 nan 8.230 nan 0.000 0.440 19 L N -1.044 120.224 121.223 0.075 0.000 2.291 19 L HA -0.164 4.176 4.340 -0.000 0.000 0.214 19 L C 2.321 179.225 176.870 0.057 0.000 1.120 19 L CA 0.167 55.049 54.840 0.069 0.000 0.799 19 L CB -0.162 41.928 42.059 0.051 0.000 0.925 19 L HN 0.236 nan 8.230 nan 0.000 0.446 20 L N -0.094 121.161 121.223 0.053 0.000 2.083 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 20 L C 2.410 179.302 176.870 0.037 0.000 1.083 20 L CA 2.088 56.951 54.840 0.038 0.000 0.752 20 L CB -0.590 41.493 42.059 0.040 0.000 0.899 20 L HN 0.167 nan 8.230 nan 0.000 0.433 21 A N -2.213 120.647 122.820 0.066 0.000 2.014 21 A HA 0.082 4.402 4.320 -0.000 0.000 0.210 21 A C 0.395 178.041 177.584 0.105 0.000 1.188 21 A CA 0.621 52.706 52.037 0.079 0.000 0.731 21 A CB -0.042 19.020 19.000 0.105 0.000 0.858 21 A HN 0.393 nan 8.150 nan 0.000 0.464 22 D N -1.379 119.102 120.400 0.135 0.000 2.386 22 D HA 0.360 5.000 4.640 -0.000 0.000 0.247 22 D C -2.612 173.789 176.300 0.169 0.000 1.336 22 D CA -1.765 52.357 54.000 0.204 0.000 0.976 22 D CB 1.596 42.605 40.800 0.348 0.000 1.257 22 D HN -0.107 nan 8.370 nan 0.000 0.570 23 P HA 0.000 nan 4.420 nan 0.000 0.231 23 P C 0.026 177.440 177.300 0.190 0.000 1.158 23 P CA 0.449 63.593 63.100 0.072 0.000 0.763 23 P CB 0.316 31.979 31.700 -0.062 0.000 0.805 24 S N -0.366 115.533 115.700 0.331 0.000 2.433 24 S HA 0.197 4.667 4.470 -0.000 0.000 0.310 24 S C 1.083 175.765 174.600 0.137 0.000 1.097 24 S CA -0.581 57.771 58.200 0.253 0.000 1.103 24 S CB 0.742 64.117 63.200 0.292 0.000 0.992 24 S HN -0.056 nan 8.310 nan 0.000 0.469 25 E N 3.375 123.619 120.200 0.074 0.000 2.106 25 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 25 E C 1.934 178.524 176.600 -0.018 0.000 0.984 25 E CA 1.007 57.419 56.400 0.020 0.000 0.806 25 E CB 0.071 29.780 29.700 0.014 0.000 0.750 25 E HN 0.744 nan 8.360 nan 0.000 0.458 26 R N 0.613 121.111 120.500 -0.003 0.000 2.115 26 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 26 R C 2.201 178.476 176.300 -0.041 0.000 1.100 26 R CA 0.739 56.823 56.100 -0.026 0.000 0.980 26 R CB -0.268 30.022 30.300 -0.016 0.000 0.875 26 R HN 0.119 nan 8.270 nan 0.000 0.445 27 Q N 1.248 121.046 119.800 -0.004 0.000 2.050 27 Q HA -0.091 4.248 4.340 -0.000 0.000 0.202 27 Q C 2.343 178.239 176.000 -0.174 0.000 0.980 27 Q CA 1.399 57.219 55.803 0.029 0.000 0.840 27 Q CB -0.204 28.628 28.738 0.157 0.000 0.898 27 Q HN 0.416 nan 8.270 nan 0.000 0.424 28 I N 1.039 121.455 120.570 -0.256 0.000 2.163 28 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 28 I C 2.521 178.217 176.117 -0.701 0.000 1.085 28 I CA 1.176 62.075 61.300 -0.669 0.000 1.347 28 I CB -0.523 37.336 38.000 -0.236 0.000 1.044 28 I HN 0.109 nan 8.210 nan 0.000 0.408 29 A N 0.934 123.562 122.820 -0.320 0.000 1.892 29 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 29 A C 2.475 179.944 177.584 -0.191 0.000 1.188 29 A CA 2.948 54.862 52.037 -0.206 0.000 0.631 29 A CB -1.416 17.519 19.000 -0.109 0.000 0.822 29 A HN 0.563 nan 8.150 nan 0.000 0.447 30 T N -1.513 112.944 114.554 -0.162 0.000 2.652 30 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 30 T C 1.852 176.552 174.700 0.000 0.000 1.039 30 T CA 1.824 63.892 62.100 -0.053 0.000 1.153 30 T CB -0.948 67.927 68.868 0.012 0.000 0.863 30 T HN 0.804 nan 8.240 nan 0.000 0.428 31 Y N 2.548 122.865 120.300 0.028 0.000 2.373 31 Y HA 0.228 4.778 4.550 0.000 0.000 0.293 31 Y C 2.501 178.415 175.900 0.024 0.000 1.129 31 Y CA 0.257 58.374 58.100 0.028 0.000 1.226 31 Y CB -1.322 37.161 38.460 0.038 0.000 1.000 31 Y HN 0.216 nan 8.280 nan 0.000 0.549 32 V N -1.349 118.534 119.914 -0.052 0.000 2.667 32 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 32 V C 2.125 178.220 176.094 0.002 0.000 1.065 32 V CA 1.799 64.102 62.300 0.004 0.000 1.083 32 V CB -0.727 31.055 31.823 -0.069 0.000 0.692 32 V HN 0.398 nan 8.190 nan 0.000 0.468 33 Q N 0.643 120.435 119.800 -0.014 0.000 2.187 33 Q HA 0.052 4.392 4.340 -0.000 0.000 0.199 33 Q C 2.346 178.353 176.000 0.011 0.000 0.957 33 Q CA 1.621 57.419 55.803 -0.008 0.000 0.857 33 Q CB -0.169 28.558 28.738 -0.017 0.000 0.929 33 Q HN 0.651 nan 8.270 nan 0.000 0.453 34 R N -1.277 119.244 120.500 0.035 0.000 2.223 34 R HA 0.247 4.586 4.340 -0.000 0.000 0.198 34 R C 0.713 177.034 176.300 0.035 0.000 0.984 34 R CA 0.598 56.719 56.100 0.036 0.000 1.018 34 R CB 0.544 30.875 30.300 0.050 0.000 0.945 34 R HN 0.168 nan 8.270 nan 0.000 0.479 35 G N -0.017 108.818 108.800 0.059 0.000 3.107 35 G HA2 0.591 4.551 3.960 -0.000 0.000 0.232 35 G HA3 0.591 4.551 3.960 -0.000 0.000 0.232 35 G C -1.165 173.763 174.900 0.047 0.000 1.339 35 G CA -0.724 44.412 45.100 0.060 0.000 1.033 35 G HN -0.031 nan 8.290 nan 0.000 0.567 36 L N 0.627 121.898 121.223 0.080 0.000 2.349 36 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 36 L C -0.426 176.501 176.870 0.095 0.000 0.996 36 L CA -0.614 54.268 54.840 0.069 0.000 0.825 36 L CB 2.172 44.336 42.059 0.174 0.000 1.243 36 L HN 0.310 nan 8.230 nan 0.000 0.412 37 T N 1.359 115.856 114.554 -0.095 0.000 2.794 37 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 37 T C -0.939 173.514 174.700 -0.412 0.000 0.987 37 T CA -0.395 61.628 62.100 -0.128 0.000 0.993 37 T CB 0.835 69.653 68.868 -0.083 0.000 0.939 37 T HN 0.154 nan 8.240 nan 0.000 0.449 38 Y N 1.084 121.111 120.300 -0.455 0.000 2.446 38 Y HA 0.594 5.144 4.550 -0.000 0.000 0.345 38 Y C 0.154 175.823 175.900 -0.386 0.000 0.984 38 Y CA -1.189 56.613 58.100 -0.496 0.000 1.058 38 Y CB 1.675 39.623 38.460 -0.853 0.000 1.220 38 Y HN 0.541 nan 8.280 nan 0.000 0.455 39 V N -0.329 119.519 119.914 -0.110 0.000 2.815 39 V HA 1.017 5.137 4.120 -0.000 0.000 0.314 39 V C -0.477 175.593 176.094 -0.040 0.000 1.064 39 V CA -1.203 61.059 62.300 -0.063 0.000 0.952 39 V CB 1.503 33.300 31.823 -0.044 0.000 1.020 39 V HN 0.911 nan 8.190 nan 0.000 0.439 40 A N 2.910 125.725 122.820 -0.009 0.000 2.304 40 A HA 0.808 5.127 4.320 -0.000 0.000 0.323 40 A C -0.196 177.391 177.584 0.005 0.000 1.195 40 A CA -0.798 51.240 52.037 0.002 0.000 0.826 40 A CB 0.796 19.809 19.000 0.021 0.000 1.184 40 A HN 0.928 nan 8.150 nan 0.000 0.496 41 K N 1.119 121.524 120.400 0.007 0.000 2.259 41 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 41 K C -0.840 175.769 176.600 0.015 0.000 0.936 41 K CA -0.516 55.778 56.287 0.011 0.000 0.810 41 K CB 2.128 34.634 32.500 0.010 0.000 1.143 41 K HN 0.790 nan 8.250 nan 0.000 0.427 42 Q N 0.429 120.240 119.800 0.018 0.000 2.430 42 Q HA 0.347 4.687 4.340 -0.000 0.000 0.253 42 Q C -0.382 175.634 176.000 0.027 0.000 0.945 42 Q CA -0.012 55.802 55.803 0.019 0.000 0.964 42 Q CB 1.538 30.284 28.738 0.013 0.000 1.460 42 Q HN 0.796 nan 8.270 nan 0.000 0.428 43 G N 1.966 110.782 108.800 0.027 0.000 2.160 43 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.244 43 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.244 43 G C 0.745 175.664 174.900 0.032 0.000 1.022 43 G CA 0.722 45.842 45.100 0.032 0.000 0.741 43 G HN 2.005 nan 8.290 nan 0.000 0.508 44 G N -2.303 106.513 108.800 0.026 0.000 2.195 44 G HA2 0.242 4.202 3.960 -0.000 0.000 0.224 44 G HA3 0.242 4.202 3.960 -0.000 0.000 0.224 44 G C 0.590 175.503 174.900 0.023 0.000 0.990 44 G CA 1.292 46.405 45.100 0.022 0.000 0.639 44 G HN 2.635 nan 8.290 nan 0.000 0.514 45 S N -1.593 114.124 115.700 0.029 0.000 2.638 45 S HA 0.731 5.201 4.470 -0.000 0.000 0.274 45 S C -0.503 174.113 174.600 0.027 0.000 1.157 45 S CA -0.273 57.945 58.200 0.029 0.000 0.826 45 S CB 2.319 65.543 63.200 0.039 0.000 1.139 45 S HN 1.129 nan 8.310 nan 0.000 0.474 46 V N 2.327 122.255 119.914 0.023 0.000 2.439 46 V HA 0.234 4.354 4.120 -0.000 0.000 0.271 46 V C 0.593 176.703 176.094 0.028 0.000 1.040 46 V CA 0.071 62.383 62.300 0.019 0.000 1.002 46 V CB 0.006 31.836 31.823 0.011 0.000 1.000 46 V HN 0.820 nan 8.190 nan 0.000 0.477 47 I N 2.035 122.617 120.570 0.020 0.000 4.240 47 I HA 0.688 4.858 4.170 -0.000 0.000 0.331 47 I C 0.745 176.865 176.117 0.005 0.000 1.381 47 I CA 0.166 61.472 61.300 0.010 0.000 1.136 47 I CB 0.380 38.373 38.000 -0.011 0.000 1.137 47 I HN 0.502 nan 8.210 nan 0.000 0.411 48 G N 0.043 108.855 108.800 0.020 0.000 2.690 48 G HA2 0.715 4.675 3.960 -0.000 0.000 0.293 48 G HA3 0.715 4.675 3.960 -0.000 0.000 0.293 48 G C -1.924 173.004 174.900 0.047 0.000 1.399 48 G CA -0.775 44.349 45.100 0.040 0.000 0.890 48 G HN 0.132 nan 8.290 nan 0.000 0.485 49 V N 0.640 120.604 119.914 0.083 0.000 3.098 49 V HA 0.815 4.935 4.120 -0.000 0.000 0.294 49 V C -2.064 174.138 176.094 0.181 0.000 1.351 49 V CA -0.863 61.480 62.300 0.072 0.000 0.999 49 V CB 2.007 33.862 31.823 0.053 0.000 1.104 49 V HN 1.549 nan 8.190 nan 0.000 0.438 50 Y N 3.556 123.922 120.300 0.111 0.000 2.571 50 Y HA 0.897 5.447 4.550 -0.000 0.000 0.341 50 Y C -1.678 174.324 175.900 0.170 0.000 1.076 50 Y CA -1.319 56.850 58.100 0.115 0.000 1.029 50 Y CB 1.825 40.334 38.460 0.083 0.000 1.308 50 Y HN 0.407 nan 8.280 nan 0.000 0.461 51 V N 4.272 124.400 119.914 0.355 0.000 2.540 51 V HA 0.474 4.594 4.120 -0.000 0.000 0.302 51 V C -0.444 175.830 176.094 0.301 0.000 1.035 51 V CA -0.827 61.643 62.300 0.283 0.000 0.873 51 V CB 1.612 33.606 31.823 0.285 0.000 0.992 51 V HN 0.805 nan 8.190 nan 0.000 0.428 52 L N 5.057 126.465 121.223 0.309 0.000 2.309 52 L HA 0.640 4.980 4.340 -0.000 0.000 0.282 52 L C -0.845 176.091 176.870 0.111 0.000 1.036 52 L CA -0.652 54.312 54.840 0.207 0.000 0.806 52 L CB 1.786 44.000 42.059 0.257 0.000 1.220 52 L HN 0.462 nan 8.230 nan 0.000 0.429 53 L N 3.020 124.272 121.223 0.049 0.000 2.385 53 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 53 L C -0.315 176.555 176.870 0.000 0.000 0.990 53 L CA -0.179 54.677 54.840 0.026 0.000 0.821 53 L CB 2.019 44.094 42.059 0.027 0.000 1.279 53 L HN 0.542 nan 8.230 nan 0.000 0.412 54 E N 2.280 122.470 120.200 -0.017 0.000 2.223 54 E HA 0.302 4.652 4.350 -0.000 0.000 0.282 54 E C -0.161 176.436 176.600 -0.005 0.000 1.046 54 E CA 0.355 56.742 56.400 -0.021 0.000 0.857 54 E CB 0.743 30.417 29.700 -0.044 0.000 1.055 54 E HN 0.833 nan 8.360 nan 0.000 0.409 55 T N 1.855 116.408 114.554 -0.001 0.000 2.818 55 T HA 0.292 4.642 4.350 -0.000 0.000 0.177 55 T C 0.794 175.498 174.700 0.006 0.000 0.760 55 T CA -0.490 61.614 62.100 0.006 0.000 1.490 55 T CB -0.111 68.761 68.868 0.007 0.000 2.555 55 T HN 0.336 nan 8.240 nan 0.000 0.410 56 R N 2.179 122.683 120.500 0.006 0.000 2.801 56 R HA 0.347 4.687 4.340 -0.000 0.000 0.273 56 R C -2.473 173.826 176.300 -0.001 0.000 1.080 56 R CA -1.559 54.543 56.100 0.003 0.000 1.197 56 R CB -0.385 29.915 30.300 0.001 0.000 1.109 56 R HN 0.377 nan 8.270 nan 0.000 0.535 57 P HA -0.101 nan 4.420 nan 0.000 0.262 57 P C -0.644 176.653 177.300 -0.005 0.000 1.182 57 P CA 0.654 63.752 63.100 -0.002 0.000 0.761 57 P CB 0.395 32.093 31.700 -0.003 0.000 0.795 58 K N -1.126 119.274 120.400 0.001 0.000 3.193 58 K HA -0.136 4.184 4.320 -0.000 0.000 0.294 58 K C 0.120 176.719 176.600 -0.002 0.000 1.185 58 K CA 1.118 57.407 56.287 0.003 0.000 0.866 58 K CB -2.686 29.812 32.500 -0.003 0.000 1.227 58 K HN 0.501 nan 8.250 nan 0.000 0.467 65 I N 1.995 122.636 120.570 0.119 0.000 2.610 65 I HA 0.803 4.973 4.170 -0.000 0.000 0.289 65 I C -1.546 174.647 176.117 0.127 0.000 1.163 65 I CA -0.343 61.049 61.300 0.154 0.000 1.044 65 I CB 1.534 39.611 38.000 0.128 0.000 1.251 65 I HN 0.681 nan 8.210 nan 0.000 0.424 66 A N 6.495 129.388 122.820 0.122 0.000 2.520 66 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 66 A C -1.923 175.700 177.584 0.065 0.000 1.051 66 A CA -0.513 51.574 52.037 0.083 0.000 0.690 66 A CB 1.973 21.022 19.000 0.081 0.000 1.281 66 A HN 0.436 nan 8.150 nan 0.000 0.402 67 V N 1.302 121.237 119.914 0.035 0.000 2.735 67 V HA 0.694 4.813 4.120 -0.000 0.000 0.310 67 V C 0.789 176.875 176.094 -0.013 0.000 1.061 67 V CA -0.384 61.920 62.300 0.006 0.000 0.913 67 V CB 1.716 33.533 31.823 -0.010 0.000 1.005 67 V HN 1.568 nan 8.190 nan 0.000 0.428 68 A N 2.712 125.509 122.820 -0.038 0.000 2.567 68 A HA 0.194 4.513 4.320 -0.000 0.000 0.240 68 A C 1.212 178.748 177.584 -0.081 0.000 1.053 68 A CA 0.044 52.056 52.037 -0.041 0.000 0.755 68 A CB -0.025 18.930 19.000 -0.076 0.000 0.978 68 A HN 1.040 nan 8.150 nan 0.000 0.507 69 E N 1.669 121.888 120.200 0.031 0.000 2.130 69 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 69 E C 1.552 178.177 176.600 0.042 0.000 0.998 69 E CA 2.246 58.670 56.400 0.040 0.000 0.806 69 E CB -0.551 29.194 29.700 0.075 0.000 0.738 69 E HN 0.923 nan 8.360 nan 0.000 0.459 70 H N -0.140 118.930 119.070 0.001 0.000 2.551 70 H HA 0.150 4.706 4.556 -0.000 0.000 0.266 70 H C 1.319 176.648 175.328 0.002 0.000 0.977 70 H CA 0.598 56.646 56.048 0.000 0.000 1.163 70 H CB -0.085 29.677 29.762 0.001 0.000 1.381 70 H HN 0.206 nan 8.280 nan 0.000 0.581 71 L N 0.702 121.671 121.223 -0.425 0.000 2.766 71 L HA 0.188 4.528 4.340 -0.000 0.000 0.242 71 L C 0.356 177.143 176.870 -0.139 0.000 1.136 71 L CA -0.134 54.526 54.840 -0.299 0.000 0.933 71 L CB 0.311 42.141 42.059 -0.382 0.000 1.241 71 L HN 0.086 nan 8.230 nan 0.000 0.522 72 Q N 0.312 120.052 119.800 -0.100 0.000 2.421 72 Q HA 0.260 4.600 4.340 -0.000 0.000 0.255 72 Q C 1.034 177.008 176.000 -0.044 0.000 1.013 72 Q CA 0.629 56.397 55.803 -0.059 0.000 0.895 72 Q CB 0.581 29.291 28.738 -0.045 0.000 1.271 72 Q HN 0.311 nan 8.270 nan 0.000 0.460 73 G N 1.573 110.349 108.800 -0.039 0.000 2.273 73 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 73 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 73 G C 0.124 175.010 174.900 -0.025 0.000 1.047 73 G CA 0.558 45.639 45.100 -0.032 0.000 0.869 73 G HN 0.603 nan 8.290 nan 0.000 0.502 74 K N -0.938 119.446 120.400 -0.026 0.000 2.619 74 K HA 0.444 4.764 4.320 -0.000 0.000 0.201 74 K C 1.573 178.166 176.600 -0.011 0.000 1.090 74 K CA 0.124 56.400 56.287 -0.019 0.000 1.063 74 K CB 0.829 33.315 32.500 -0.025 0.000 0.810 74 K HN 1.211 nan 8.250 nan 0.000 0.506 75 G N 1.272 110.067 108.800 -0.008 0.000 2.176 75 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 75 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 75 G C 0.800 175.706 174.900 0.011 0.000 0.979 75 G CA 0.264 45.365 45.100 0.003 0.000 0.641 75 G HN 0.283 nan 8.290 nan 0.000 0.530 76 I N 1.080 121.653 120.570 0.004 0.000 2.286 76 I HA 0.056 4.226 4.170 -0.000 0.000 0.245 76 I C 3.008 179.145 176.117 0.032 0.000 1.104 76 I CA 1.460 62.769 61.300 0.015 0.000 1.397 76 I CB -0.539 37.460 38.000 -0.001 0.000 1.072 76 I HN 0.242 nan 8.210 nan 0.000 0.417 77 G N 1.021 109.834 108.800 0.023 0.000 2.491 77 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 77 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 77 G C 1.698 176.631 174.900 0.055 0.000 1.180 77 G CA 1.077 46.200 45.100 0.037 0.000 0.774 77 G HN 0.294 nan 8.290 nan 0.000 0.562 78 K N 0.379 120.805 120.400 0.042 0.000 2.103 78 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 78 K C 2.530 179.166 176.600 0.059 0.000 1.048 78 K CA 1.541 57.860 56.287 0.053 0.000 0.930 78 K CB -0.152 32.370 32.500 0.036 0.000 0.716 78 K HN 0.253 nan 8.250 nan 0.000 0.444 79 K N 0.343 120.778 120.400 0.057 0.000 2.057 79 K HA -0.079 4.240 4.320 -0.000 0.000 0.206 79 K C 2.102 178.762 176.600 0.101 0.000 1.050 79 K CA 1.222 57.552 56.287 0.072 0.000 0.935 79 K CB -0.054 32.484 32.500 0.063 0.000 0.715 79 K HN 0.118 nan 8.250 nan 0.000 0.439 80 L N 0.495 121.777 121.223 0.100 0.000 2.083 80 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 80 L C 2.251 179.104 176.870 -0.027 0.000 1.083 80 L CA 0.537 55.455 54.840 0.131 0.000 0.752 80 L CB -0.303 41.868 42.059 0.186 0.000 0.899 80 L HN 0.150 nan 8.230 nan 0.000 0.433 81 L N -0.210 121.010 121.223 -0.006 0.000 2.027 81 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 81 L C 2.776 179.638 176.870 -0.013 0.000 1.074 81 L CA 1.676 56.503 54.840 -0.022 0.000 0.745 81 L CB -0.665 41.460 42.059 0.111 0.000 0.898 81 L HN 0.132 nan 8.230 nan 0.000 0.433 82 R N -1.591 118.927 120.500 0.031 0.000 2.105 82 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 82 R C 2.251 178.553 176.300 0.003 0.000 1.135 82 R CA 1.295 57.404 56.100 0.016 0.000 0.967 82 R CB -0.857 29.461 30.300 0.030 0.000 0.861 82 R HN 0.530 nan 8.270 nan 0.000 0.442 83 H N 0.990 120.027 119.070 -0.054 0.000 2.326 83 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 83 H C 1.901 177.143 175.328 -0.142 0.000 1.081 83 H CA 1.708 57.731 56.048 -0.042 0.000 1.334 83 H CB 0.089 29.897 29.762 0.077 0.000 1.385 83 H HN 0.201 nan 8.280 nan 0.000 0.504 84 A N 1.088 123.780 122.820 -0.214 0.000 1.873 84 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 84 A C 2.836 180.323 177.584 -0.162 0.000 1.193 84 A CA 2.845 54.635 52.037 -0.412 0.000 0.629 84 A CB -1.342 17.220 19.000 -0.729 0.000 0.826 84 A HN 0.433 nan 8.150 nan 0.000 0.447 85 V N -1.843 118.000 119.914 -0.118 0.000 2.407 85 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 85 V C 2.027 178.063 176.094 -0.097 0.000 1.055 85 V CA 2.629 64.872 62.300 -0.094 0.000 1.049 85 V CB -0.789 30.963 31.823 -0.118 0.000 0.662 85 V HN 0.474 nan 8.190 nan 0.000 0.455 86 E N 0.903 121.025 120.200 -0.130 0.000 2.072 86 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 86 E C 2.402 178.910 176.600 -0.153 0.000 0.985 86 E CA 2.033 58.342 56.400 -0.153 0.000 0.801 86 E CB -1.000 28.579 29.700 -0.203 0.000 0.750 86 E HN 0.741 nan 8.360 nan 0.000 0.452 87 T N 1.321 115.769 114.554 -0.178 0.000 2.720 87 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 87 T C 1.902 176.669 174.700 0.113 0.000 1.037 87 T CA 1.642 63.703 62.100 -0.066 0.000 1.144 87 T CB -0.199 68.629 68.868 -0.067 0.000 0.864 87 T HN 0.277 nan 8.240 nan 0.000 0.444 88 A N 1.370 124.243 122.820 0.088 0.000 1.968 88 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 88 A C 2.259 179.893 177.584 0.084 0.000 1.169 88 A CA 1.236 53.352 52.037 0.133 0.000 0.638 88 A CB -0.337 18.699 19.000 0.059 0.000 0.812 88 A HN 0.420 nan 8.150 nan 0.000 0.446 89 K N -0.608 119.795 120.400 0.006 0.000 2.026 89 K HA -0.111 4.208 4.320 -0.000 0.000 0.208 89 K C 2.164 178.749 176.600 -0.025 0.000 1.048 89 K CA 1.111 57.386 56.287 -0.020 0.000 0.929 89 K CB -0.537 31.932 32.500 -0.053 0.000 0.713 89 K HN 0.457 nan 8.250 nan 0.000 0.439 90 G N 0.472 109.233 108.800 -0.065 0.000 2.505 90 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 90 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 90 G C 1.118 175.899 174.900 -0.199 0.000 1.145 90 G CA 1.066 46.071 45.100 -0.158 0.000 0.761 90 G HN 0.336 nan 8.290 nan 0.000 0.571 91 Y N 1.284 121.589 120.300 0.009 0.000 2.578 91 Y HA 0.315 4.865 4.550 -0.000 0.000 0.297 91 Y C 1.928 177.833 175.900 0.008 0.000 1.176 91 Y CA 0.182 58.295 58.100 0.020 0.000 1.315 91 Y CB -0.080 38.403 38.460 0.039 0.000 1.031 91 Y HN 0.507 nan 8.280 nan 0.000 0.524 95 K N 0.743 121.118 120.400 -0.042 0.000 2.378 95 K HA 0.717 5.036 4.320 -0.000 0.000 0.252 95 K C -2.173 174.412 176.600 -0.025 0.000 0.931 95 K CA -0.885 55.369 56.287 -0.054 0.000 0.794 95 K CB 1.895 34.355 32.500 -0.066 0.000 1.181 95 K HN 0.194 nan 8.250 nan 0.000 0.425 96 L N 3.307 124.519 121.223 -0.019 0.000 2.356 96 L HA 0.442 4.782 4.340 -0.000 0.000 0.277 96 L C -1.186 175.806 176.870 0.204 0.000 0.996 96 L CA 0.037 54.914 54.840 0.063 0.000 0.822 96 L CB 1.667 43.753 42.059 0.044 0.000 1.256 96 L HN 0.675 nan 8.230 nan 0.000 0.413 97 E N 3.258 123.553 120.200 0.157 0.000 2.244 97 E HA 0.727 5.077 4.350 -0.000 0.000 0.266 97 E C -1.679 174.878 176.600 -0.071 0.000 0.914 97 E CA -0.916 55.565 56.400 0.134 0.000 0.794 97 E CB 3.160 32.922 29.700 0.104 0.000 1.210 97 E HN 0.377 nan 8.360 nan 0.000 0.414 98 V N 0.860 120.626 119.914 -0.247 0.000 2.851 98 V HA 0.700 4.820 4.120 -0.000 0.000 0.307 98 V C -0.905 174.957 176.094 -0.387 0.000 1.129 98 V CA -0.313 61.687 62.300 -0.501 0.000 0.932 98 V CB 2.030 33.179 31.823 -1.124 0.000 1.024 98 V HN 0.742 nan 8.190 nan 0.000 0.426 99 G N 2.349 110.958 108.800 -0.319 0.000 2.420 99 G HA2 0.699 4.659 3.960 -0.000 0.000 0.331 99 G HA3 0.699 4.659 3.960 -0.000 0.000 0.331 99 G C -0.770 174.052 174.900 -0.130 0.000 1.168 99 G CA -0.354 44.593 45.100 -0.254 0.000 0.936 99 G HN 0.913 nan 8.290 nan 0.000 0.479 100 T N -0.750 113.784 114.554 -0.033 0.000 2.843 100 T HA 0.652 5.002 4.350 -0.000 0.000 0.302 100 T C 0.522 175.278 174.700 0.094 0.000 1.232 100 T CA 0.200 62.350 62.100 0.083 0.000 1.009 100 T CB 1.342 70.308 68.868 0.164 0.000 1.254 100 T HN 0.910 nan 8.240 nan 0.000 0.504 101 G N 1.732 110.580 108.800 0.080 0.000 2.569 101 G HA2 0.185 4.145 3.960 -0.000 0.000 0.249 101 G HA3 0.185 4.145 3.960 -0.000 0.000 0.249 101 G C 1.217 176.076 174.900 -0.068 0.000 1.216 101 G CA -0.188 44.880 45.100 -0.054 0.000 0.845 101 G HN 0.847 nan 8.290 nan 0.000 0.568 102 N N -0.201 118.468 118.700 -0.052 0.000 2.272 102 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 102 N C 1.903 177.373 175.510 -0.067 0.000 1.014 102 N CA 1.721 54.744 53.050 -0.045 0.000 0.870 102 N CB -0.320 38.160 38.487 -0.011 0.000 0.975 102 N HN 0.451 nan 8.380 nan 0.000 0.433 103 S N -0.414 115.222 115.700 -0.107 0.000 2.489 103 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 103 S C 1.004 175.539 174.600 -0.108 0.000 0.995 103 S CA -0.250 57.887 58.200 -0.105 0.000 0.934 103 S CB -0.231 62.889 63.200 -0.133 0.000 0.771 103 S HN 0.177 nan 8.310 nan 0.000 0.522 104 S N 2.255 117.884 115.700 -0.119 0.000 4.069 104 S HA 0.259 4.729 4.470 -0.000 0.000 0.192 104 S C 1.122 175.650 174.600 -0.119 0.000 1.441 104 S CA -0.327 57.802 58.200 -0.120 0.000 0.994 104 S CB 0.103 63.234 63.200 -0.115 0.000 1.456 104 S HN 0.359 nan 8.310 nan 0.000 0.458 105 V N 1.833 121.687 119.914 -0.101 0.000 2.427 105 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 105 V C 2.625 178.653 176.094 -0.110 0.000 1.051 105 V CA 2.032 64.279 62.300 -0.089 0.000 1.048 105 V CB -0.819 30.965 31.823 -0.064 0.000 0.666 105 V HN 0.836 nan 8.190 nan 0.000 0.456 106 S N -0.242 115.385 115.700 -0.121 0.000 2.428 106 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 106 S C 1.865 176.333 174.600 -0.220 0.000 1.014 106 S CA 1.150 59.270 58.200 -0.135 0.000 0.957 106 S CB -0.346 62.790 63.200 -0.108 0.000 0.784 106 S HN 0.692 nan 8.310 nan 0.000 0.499 107 Q N 0.772 120.392 119.800 -0.300 0.000 2.123 107 Q HA 0.099 4.439 4.340 -0.000 0.000 0.199 107 Q C 2.284 177.893 176.000 -0.650 0.000 0.966 107 Q CA 1.193 56.631 55.803 -0.609 0.000 0.845 107 Q CB -0.448 27.924 28.738 -0.610 0.000 0.907 107 Q HN 0.541 nan 8.270 nan 0.000 0.439 108 L N 0.461 121.507 121.223 -0.295 0.000 2.043 108 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 108 L C 2.553 179.371 176.870 -0.086 0.000 1.075 108 L CA 1.219 55.985 54.840 -0.123 0.000 0.752 108 L CB -0.664 41.356 42.059 -0.064 0.000 0.891 108 L HN 0.220 nan 8.230 nan 0.000 0.432 109 A N -0.137 122.618 122.820 -0.108 0.000 1.877 109 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 109 A C 2.189 179.737 177.584 -0.061 0.000 1.186 109 A CA 1.729 53.727 52.037 -0.065 0.000 0.620 109 A CB -0.716 18.246 19.000 -0.064 0.000 0.822 109 A HN 0.323 nan 8.150 nan 0.000 0.443 110 L N -1.227 119.906 121.223 -0.150 0.000 1.989 110 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 110 L C 2.363 179.259 176.870 0.043 0.000 1.071 110 L CA 2.086 56.860 54.840 -0.111 0.000 0.749 110 L CB -0.966 40.958 42.059 -0.225 0.000 0.890 110 L HN 0.459 nan 8.230 nan 0.000 0.431 111 Y N 0.283 120.591 120.300 0.014 0.000 2.165 111 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 111 Y C 2.768 178.803 175.900 0.225 0.000 1.155 111 Y CA 1.621 59.764 58.100 0.071 0.000 1.164 111 Y CB -1.197 37.175 38.460 -0.147 0.000 0.978 111 Y HN 0.419 nan 8.280 nan 0.000 0.513 112 Q N -0.032 119.930 119.800 0.269 0.000 2.119 112 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 112 Q C 2.147 178.227 176.000 0.133 0.000 0.972 112 Q CA 1.161 57.079 55.803 0.192 0.000 0.847 112 Q CB -0.179 28.628 28.738 0.115 0.000 0.903 112 Q HN 0.470 nan 8.270 nan 0.000 0.433 113 K N -0.084 120.379 120.400 0.104 0.000 2.152 113 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 113 K C 1.732 178.380 176.600 0.081 0.000 1.048 113 K CA 1.050 57.379 56.287 0.069 0.000 0.933 113 K CB -0.004 32.522 32.500 0.044 0.000 0.721 113 K HN 0.216 nan 8.250 nan 0.000 0.447 114 C N 0.099 119.487 119.300 0.146 0.000 2.613 114 C HA 0.198 4.657 4.460 -0.000 0.000 0.273 114 C C 1.483 176.492 174.990 0.033 0.000 1.304 114 C CA 0.321 59.419 59.018 0.133 0.000 1.702 114 C CB -0.909 26.980 27.740 0.248 0.000 1.792 114 C HN 0.790 nan 8.230 nan 0.000 0.588 115 G N -0.205 108.608 108.800 0.022 0.000 2.201 115 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.212 115 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.212 115 G C -0.025 174.786 174.900 -0.148 0.000 0.994 115 G CA -0.545 44.493 45.100 -0.105 0.000 0.644 115 G HN 0.412 nan 8.290 nan 0.000 0.508 116 F N 1.616 121.584 119.950 0.030 0.000 2.443 116 F HA 0.590 5.117 4.527 -0.000 0.000 0.353 116 F C 1.144 176.978 175.800 0.057 0.000 1.101 116 F CA -0.070 57.951 58.000 0.034 0.000 1.226 116 F CB 0.837 39.857 39.000 0.033 0.000 1.140 116 F HN 0.059 nan 8.300 nan 0.000 0.557 117 R N 4.184 124.832 120.500 0.247 0.000 2.445 117 R HA 0.518 4.858 4.340 -0.000 0.000 0.308 117 R C -0.899 175.546 176.300 0.240 0.000 0.961 117 R CA -0.812 55.401 56.100 0.189 0.000 0.862 117 R CB 0.900 31.272 30.300 0.120 0.000 1.144 117 R HN 0.667 nan 8.270 nan 0.000 0.447 118 I N 6.526 127.195 120.570 0.163 0.000 2.598 118 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 118 I C 0.715 176.922 176.117 0.149 0.000 1.140 118 I CA 0.382 61.742 61.300 0.100 0.000 1.420 118 I CB 0.378 38.396 38.000 0.031 0.000 1.387 118 I HN 0.730 nan 8.210 nan 0.000 0.553 119 F N 2.705 122.657 119.950 0.003 0.000 2.819 119 F HA 0.494 5.021 4.527 -0.000 0.000 0.325 119 F C 0.391 176.181 175.800 -0.016 0.000 1.041 119 F CA -0.276 57.723 58.000 -0.002 0.000 1.184 119 F CB 0.330 39.332 39.000 0.002 0.000 1.019 119 F HN 0.349 nan 8.300 nan 0.000 0.590 120 S N 0.078 115.366 115.700 -0.688 0.000 2.565 120 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 120 S C -1.451 172.863 174.600 -0.477 0.000 1.153 120 S CA -0.633 57.248 58.200 -0.533 0.000 0.835 120 S CB 1.596 64.407 63.200 -0.648 0.000 1.122 120 S HN 0.170 nan 8.310 nan 0.000 0.462 121 I N 2.290 122.617 120.570 -0.405 0.000 2.436 121 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 121 I C -1.013 174.779 176.117 -0.543 0.000 1.010 121 I CA -0.572 60.401 61.300 -0.546 0.000 1.098 121 I CB 1.856 39.366 38.000 -0.816 0.000 1.266 121 I HN 0.431 nan 8.210 nan 0.000 0.434 122 D N 6.926 127.086 120.400 -0.400 0.000 2.456 122 D HA 0.255 4.895 4.640 -0.000 0.000 0.219 122 D C -0.573 175.645 176.300 -0.137 0.000 1.126 122 D CA -0.281 53.601 54.000 -0.196 0.000 0.890 122 D CB 0.354 41.082 40.800 -0.120 0.000 1.025 122 D HN 0.119 nan 8.370 nan 0.000 0.511 123 F N 2.406 122.399 119.950 0.073 0.000 2.529 123 F HA 0.070 4.597 4.527 -0.000 0.000 0.365 123 F C 1.650 177.526 175.800 0.127 0.000 1.102 123 F CA -0.001 58.055 58.000 0.093 0.000 1.271 123 F CB 0.560 39.598 39.000 0.063 0.000 1.120 123 F HN 0.295 nan 8.300 nan 0.000 0.579 124 D N 1.301 121.910 120.400 0.349 0.000 2.983 124 D HA -0.327 4.313 4.640 -0.000 0.000 0.225 124 D C 0.944 177.396 176.300 0.254 0.000 1.174 124 D CA 0.835 54.999 54.000 0.273 0.000 0.831 124 D CB -1.538 39.380 40.800 0.197 0.000 1.104 124 D HN 0.749 nan 8.370 nan 0.000 0.421 125 Y N -0.082 120.285 120.300 0.113 0.000 2.128 125 Y HA -0.246 4.303 4.550 -0.000 0.000 0.284 125 Y C 2.057 177.968 175.900 0.017 0.000 1.154 125 Y CA 2.041 60.128 58.100 -0.022 0.000 1.149 125 Y CB -0.404 37.863 38.460 -0.322 0.000 0.976 125 Y HN 0.070 nan 8.280 nan 0.000 0.505 126 F N -0.587 119.598 119.950 0.392 0.000 2.234 126 F HA -0.131 4.396 4.527 -0.001 0.000 0.296 126 F C 2.525 178.505 175.800 0.300 0.000 1.089 126 F CA 1.280 59.536 58.000 0.426 0.000 1.343 126 F CB -0.714 38.507 39.000 0.368 0.000 1.040 126 F HN -0.079 nan 8.300 nan 0.000 0.498 127 S N 0.572 116.485 115.700 0.355 0.000 2.370 127 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 127 S C 1.873 176.536 174.600 0.105 0.000 1.033 127 S CA 1.761 60.087 58.200 0.210 0.000 1.011 127 S CB -0.500 62.797 63.200 0.160 0.000 0.852 127 S HN 0.542 nan 8.310 nan 0.000 0.457 128 K N 0.300 120.717 120.400 0.028 0.000 2.379 128 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 128 K C 1.126 177.517 176.600 -0.347 0.000 1.031 128 K CA 0.742 56.952 56.287 -0.130 0.000 1.037 128 K CB -0.138 32.274 32.500 -0.146 0.000 0.824 128 K HN 0.313 nan 8.250 nan 0.000 0.516 129 H N -0.714 118.126 119.070 -0.384 0.000 2.553 129 H HA 0.200 4.755 4.556 -0.000 0.000 0.276 129 H C -0.498 174.402 175.328 -0.714 0.000 0.979 129 H CA 0.619 56.263 56.048 -0.673 0.000 1.268 129 H CB 0.302 29.406 29.762 -1.096 0.000 1.450 129 H HN 0.081 nan 8.280 nan 0.000 0.527 130 Y N -0.355 120.001 120.300 0.093 0.000 2.446 130 Y HA 0.236 4.786 4.550 -0.001 0.000 0.345 130 Y C 0.939 176.878 175.900 0.067 0.000 0.984 130 Y CA -0.852 57.307 58.100 0.099 0.000 1.058 130 Y CB 1.826 40.383 38.460 0.162 0.000 1.220 130 Y HN -0.059 nan 8.280 nan 0.000 0.455 131 E N 0.794 121.106 120.200 0.187 0.000 2.046 131 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 131 E C -0.170 176.503 176.600 0.121 0.000 0.982 131 E CA 0.951 57.419 56.400 0.113 0.000 0.800 131 E CB 0.193 29.938 29.700 0.075 0.000 0.756 131 E HN 0.508 nan 8.360 nan 0.000 0.449 132 E N 1.441 121.721 120.200 0.133 0.000 2.289 132 E HA 0.051 4.401 4.350 -0.000 0.000 0.278 132 E C -0.732 175.927 176.600 0.099 0.000 1.032 132 E CA 0.029 56.485 56.400 0.094 0.000 0.854 132 E CB 0.786 30.526 29.700 0.067 0.000 1.046 132 E HN 0.068 nan 8.360 nan 0.000 0.409 133 E N 2.760 123.002 120.200 0.071 0.000 2.413 133 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 133 E C -0.561 176.047 176.600 0.012 0.000 1.015 133 E CA -0.090 56.345 56.400 0.058 0.000 0.916 133 E CB 0.519 30.245 29.700 0.043 0.000 0.947 133 E HN 0.425 nan 8.360 nan 0.000 0.440 134 I N 5.640 126.199 120.570 -0.019 0.000 2.362 134 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 134 I C -0.283 175.778 176.117 -0.094 0.000 0.994 134 I CA -0.458 60.788 61.300 -0.090 0.000 1.158 134 I CB 1.188 39.075 38.000 -0.188 0.000 1.315 134 I HN 0.400 nan 8.210 nan 0.000 0.451 135 I N 5.759 126.282 120.570 -0.078 0.000 2.530 135 I HA 0.460 4.630 4.170 -0.000 0.000 0.297 135 I C -0.358 175.712 176.117 -0.079 0.000 1.011 135 I CA -0.421 60.837 61.300 -0.069 0.000 1.107 135 I CB 2.015 39.990 38.000 -0.041 0.000 1.285 135 I HN 0.595 nan 8.210 nan 0.000 0.436 136 E N 6.182 126.334 120.200 -0.081 0.000 2.367 136 E HA 0.229 4.579 4.350 -0.000 0.000 0.292 136 E C -1.119 175.441 176.600 -0.066 0.000 0.900 136 E CA -0.444 55.908 56.400 -0.081 0.000 0.807 136 E CB 0.633 30.265 29.700 -0.113 0.000 1.337 136 E HN 0.728 nan 8.360 nan 0.000 0.394 137 N N 3.023 121.692 118.700 -0.052 0.000 2.776 137 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 137 N C 0.675 176.164 175.510 -0.035 0.000 1.111 137 N CA 1.277 54.301 53.050 -0.042 0.000 0.711 137 N CB -1.593 36.867 38.487 -0.046 0.000 1.065 137 N HN 1.002 nan 8.380 nan 0.000 0.556 138 G N -0.752 108.028 108.800 -0.033 0.000 2.184 138 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 138 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 138 G C 0.056 174.941 174.900 -0.026 0.000 0.975 138 G CA 0.651 45.735 45.100 -0.026 0.000 0.642 138 G HN 0.558 nan 8.290 nan 0.000 0.536 139 I N 0.971 121.519 120.570 -0.037 0.000 2.377 139 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 139 I C 0.708 176.796 176.117 -0.049 0.000 0.987 139 I CA -1.278 60.001 61.300 -0.037 0.000 1.185 139 I CB 1.967 39.942 38.000 -0.042 0.000 1.341 139 I HN -0.137 nan 8.210 nan 0.000 0.455 140 V N 5.260 125.155 119.914 -0.033 0.000 2.521 140 V HA -0.067 4.053 4.120 -0.000 0.000 0.286 140 V C 0.405 176.461 176.094 -0.062 0.000 1.034 140 V CA -0.326 61.952 62.300 -0.036 0.000 1.045 140 V CB 1.029 32.853 31.823 0.001 0.000 0.974 140 V HN 0.858 nan 8.190 nan 0.000 0.480 141 C N 7.337 126.555 119.300 -0.137 0.000 2.459 141 C HA 0.266 4.726 4.460 -0.000 0.000 0.358 141 C C 1.624 176.533 174.990 -0.135 0.000 1.162 141 C CA -0.140 58.709 59.018 -0.281 0.000 1.559 141 C CB -1.305 26.099 27.740 -0.561 0.000 2.132 141 C HN 1.040 nan 8.230 nan 0.000 0.536 142 R N 1.737 122.270 120.500 0.055 0.000 2.194 142 R HA 0.202 4.542 4.340 -0.000 0.000 0.194 142 R C 0.137 176.708 176.300 0.453 0.000 0.985 142 R CA 0.405 56.653 56.100 0.248 0.000 1.104 142 R CB 0.276 30.683 30.300 0.178 0.000 1.092 142 R HN 0.660 nan 8.270 nan 0.000 0.555 146 R N 5.060 125.316 120.500 -0.406 0.000 2.407 146 R HA 0.855 5.194 4.340 -0.000 0.000 0.303 146 R C -0.901 175.125 176.300 -0.457 0.000 0.981 146 R CA -0.862 54.939 56.100 -0.498 0.000 0.905 146 R CB 1.980 31.839 30.300 -0.734 0.000 1.099 146 R HN 0.424 nan 8.270 nan 0.000 0.459 147 L N 0.802 121.958 121.223 -0.111 0.000 2.371 147 L HA 0.846 5.186 4.340 -0.000 0.000 0.262 147 L C -0.146 176.996 176.870 0.453 0.000 1.006 147 L CA -0.601 54.353 54.840 0.190 0.000 0.818 147 L CB 2.085 44.190 42.059 0.076 0.000 1.354 147 L HN 0.797 nan 8.230 nan 0.000 0.415 151 L N 0.000 121.159 121.223 -0.106 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 151 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502