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 2db4_1_J DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVXT YAILGFVISF DATA SEQUENCE LLVLNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.418 176.300 0.197 0.000 1.140 1 M CA 0.000 55.377 55.300 0.129 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 M N 1.483 121.175 119.600 0.153 0.000 2.200 2 M HA 0.086 4.566 4.480 -0.001 0.000 0.265 2 M C 1.396 177.773 176.300 0.129 0.000 1.066 2 M CA 2.424 57.816 55.300 0.154 0.000 1.127 2 M CB -0.557 32.117 32.600 0.123 0.000 1.379 2 M HN 0.546 nan 8.290 nan 0.000 0.420 3 D N -1.393 119.077 120.400 0.117 0.000 2.178 3 D HA -0.220 4.420 4.640 -0.001 0.000 0.202 3 D C 1.938 178.307 176.300 0.115 0.000 0.974 3 D CA 1.121 55.179 54.000 0.096 0.000 0.841 3 D CB -0.273 40.577 40.800 0.082 0.000 0.953 3 D HN 0.492 nan 8.370 nan 0.000 0.478 4 Y N 0.894 121.212 120.300 0.030 0.000 2.145 4 Y HA -0.100 4.450 4.550 -0.001 0.000 0.286 4 Y C 1.939 177.855 175.900 0.026 0.000 1.145 4 Y CA 1.571 59.684 58.100 0.022 0.000 1.148 4 Y CB -0.426 38.043 38.460 0.015 0.000 0.981 4 Y HN -0.002 nan 8.280 nan 0.000 0.507 5 L N -0.446 120.760 121.223 -0.028 0.000 2.083 5 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 5 L C 2.364 179.182 176.870 -0.086 0.000 1.083 5 L CA 1.359 56.133 54.840 -0.109 0.000 0.752 5 L CB -0.544 41.560 42.059 0.075 0.000 0.899 5 L HN 0.274 nan 8.230 nan 0.000 0.433 6 I N -0.683 119.876 120.570 -0.020 0.000 2.202 6 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 6 I C 2.445 178.529 176.117 -0.055 0.000 1.091 6 I CA 1.549 62.842 61.300 -0.013 0.000 1.368 6 I CB -0.437 37.572 38.000 0.016 0.000 1.058 6 I HN 0.169 nan 8.210 nan 0.000 0.410 7 T N -0.404 114.106 114.554 -0.072 0.000 2.896 7 T HA -0.071 4.278 4.350 -0.001 0.000 0.263 7 T C 1.394 176.019 174.700 -0.124 0.000 1.050 7 T CA 0.894 62.953 62.100 -0.069 0.000 1.140 7 T CB -0.023 68.830 68.868 -0.025 0.000 0.877 7 T HN 0.202 nan 8.240 nan 0.000 0.457 8 Q N 1.263 120.904 119.800 -0.264 0.000 2.201 8 Q HA 0.257 4.596 4.340 -0.001 0.000 0.236 8 Q C -0.138 175.699 176.000 -0.271 0.000 0.857 8 Q CA -0.184 55.428 55.803 -0.317 0.000 1.025 8 Q CB -0.116 28.278 28.738 -0.573 0.000 1.124 8 Q HN 0.453 nan 8.270 nan 0.000 0.473 9 N N 0.222 118.814 118.700 -0.180 0.000 2.740 9 N HA -0.155 4.584 4.740 -0.001 0.000 0.248 9 N C 0.611 176.052 175.510 -0.115 0.000 1.062 9 N CA 0.899 53.882 53.050 -0.112 0.000 0.704 9 N CB -1.320 37.119 38.487 -0.080 0.000 0.968 9 N HN 0.496 nan 8.380 nan 0.000 0.547 10 G N -0.780 107.931 108.800 -0.149 0.000 3.141 10 G HA2 0.237 4.197 3.960 -0.001 0.000 0.218 10 G HA3 0.237 4.197 3.960 -0.001 0.000 0.218 10 G C 1.404 176.275 174.900 -0.048 0.000 1.170 10 G CA 0.573 45.599 45.100 -0.124 0.000 0.769 10 G HN 0.437 nan 8.290 nan 0.000 0.546 11 G N 1.821 110.643 108.800 0.036 0.000 2.485 11 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.221 11 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.221 11 G C 1.774 176.766 174.900 0.153 0.000 1.115 11 G CA 1.188 46.390 45.100 0.169 0.000 0.751 11 G HN 0.614 nan 8.290 nan 0.000 0.567 12 M N -0.119 119.506 119.600 0.042 0.000 2.374 12 M HA 0.075 4.554 4.480 -0.001 0.000 0.264 12 M C 2.075 178.358 176.300 -0.030 0.000 1.067 12 M CA 1.164 56.473 55.300 0.014 0.000 1.103 12 M CB -0.450 32.133 32.600 -0.028 0.000 1.402 12 M HN -0.041 nan 8.290 nan 0.000 0.444 13 V N 0.965 120.801 119.914 -0.130 0.000 2.469 13 V HA -0.240 3.879 4.120 -0.001 0.000 0.251 13 V C 2.120 178.075 176.094 -0.231 0.000 1.064 13 V CA 2.005 64.163 62.300 -0.237 0.000 1.066 13 V CB -1.080 30.514 31.823 -0.381 0.000 0.667 13 V HN 0.507 nan 8.190 nan 0.000 0.461 14 F N 0.337 120.323 119.950 0.060 0.000 2.259 14 F HA 0.003 4.530 4.527 -0.001 0.000 0.298 14 F C 2.400 178.257 175.800 0.094 0.000 1.088 14 F CA 0.956 59.005 58.000 0.081 0.000 1.358 14 F CB -0.510 38.543 39.000 0.088 0.000 1.040 14 F HN 0.105 nan 8.300 nan 0.000 0.505 15 A N -0.120 122.833 122.820 0.222 0.000 1.968 15 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 15 A C 2.258 179.844 177.584 0.004 0.000 1.169 15 A CA 1.308 53.395 52.037 0.083 0.000 0.638 15 A CB -1.011 17.926 19.000 -0.104 0.000 0.812 15 A HN 0.164 nan 8.150 nan 0.000 0.446 16 V N 0.279 120.198 119.914 0.008 0.000 2.295 16 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 16 V C 2.541 178.658 176.094 0.040 0.000 1.049 16 V CA 1.876 64.180 62.300 0.007 0.000 1.024 16 V CB -0.793 31.024 31.823 -0.010 0.000 0.648 16 V HN 0.575 nan 8.190 nan 0.000 0.447 17 L N 0.025 121.290 121.223 0.070 0.000 2.079 17 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 17 L C 2.747 179.705 176.870 0.146 0.000 1.081 17 L CA 1.663 56.574 54.840 0.117 0.000 0.752 17 L CB -0.823 41.341 42.059 0.175 0.000 0.896 17 L HN 0.404 nan 8.230 nan 0.000 0.433 18 A N -0.151 122.762 122.820 0.156 0.000 1.883 18 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 18 A C 2.285 179.936 177.584 0.113 0.000 1.186 18 A CA 1.904 54.037 52.037 0.160 0.000 0.624 18 A CB -0.486 18.627 19.000 0.188 0.000 0.822 18 A HN 0.331 nan 8.150 nan 0.000 0.444 19 M N -0.562 119.074 119.600 0.060 0.000 2.080 19 M HA -0.178 4.302 4.480 -0.001 0.000 0.260 19 M C 2.565 178.889 176.300 0.040 0.000 1.068 19 M CA 1.536 56.854 55.300 0.031 0.000 1.109 19 M CB -0.480 32.118 32.600 -0.004 0.000 1.342 19 M HN 0.494 nan 8.290 nan 0.000 0.405 20 A N -0.004 122.842 122.820 0.043 0.000 1.865 20 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 20 A C 2.196 179.805 177.584 0.042 0.000 1.191 20 A CA 2.467 54.521 52.037 0.029 0.000 0.623 20 A CB -1.312 17.705 19.000 0.029 0.000 0.826 20 A HN 0.485 nan 8.150 nan 0.000 0.444 21 T N 0.373 115.005 114.554 0.129 0.000 2.652 21 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 21 T C 2.254 177.074 174.700 0.200 0.000 1.039 21 T CA 1.958 64.208 62.100 0.249 0.000 1.153 21 T CB -0.641 68.412 68.868 0.308 0.000 0.863 21 T HN 0.649 nan 8.240 nan 0.000 0.428 22 A N 1.341 124.248 122.820 0.146 0.000 1.892 22 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 22 A C 2.566 180.218 177.584 0.114 0.000 1.188 22 A CA 2.383 54.501 52.037 0.134 0.000 0.631 22 A CB -1.348 17.736 19.000 0.140 0.000 0.822 22 A HN 0.521 nan 8.150 nan 0.000 0.447 23 T N 0.105 114.706 114.554 0.079 0.000 2.701 23 T HA -0.052 4.298 4.350 -0.001 0.000 0.263 23 T C 1.863 176.557 174.700 -0.010 0.000 1.040 23 T CA 1.463 63.603 62.100 0.068 0.000 1.147 23 T CB -0.400 68.504 68.868 0.060 0.000 0.865 23 T HN 0.401 nan 8.240 nan 0.000 0.426 24 I N 0.148 120.646 120.570 -0.120 0.000 2.113 24 I HA -0.139 4.031 4.170 -0.001 0.000 0.238 24 I C 2.098 178.009 176.117 -0.344 0.000 1.070 24 I CA 1.662 62.776 61.300 -0.310 0.000 1.332 24 I CB -0.397 37.264 38.000 -0.565 0.000 1.044 24 I HN 0.164 nan 8.210 nan 0.000 0.402 25 F N 0.732 120.596 119.950 -0.144 0.000 2.206 25 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 25 F C 2.942 178.649 175.800 -0.156 0.000 1.090 25 F CA 1.369 59.228 58.000 -0.235 0.000 1.323 25 F CB -0.717 37.939 39.000 -0.573 0.000 1.028 25 F HN 0.124 nan 8.300 nan 0.000 0.492 26 S N 0.044 115.782 115.700 0.064 0.000 2.368 26 S HA -0.088 4.381 4.470 -0.001 0.000 0.224 26 S C 2.374 176.998 174.600 0.042 0.000 1.029 26 S CA 1.087 59.334 58.200 0.079 0.000 0.988 26 S CB -1.392 61.889 63.200 0.135 0.000 0.838 26 S HN 0.341 nan 8.310 nan 0.000 0.462 27 G N 1.970 110.776 108.800 0.010 0.000 2.418 27 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.217 27 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.217 27 G C 1.435 176.314 174.900 -0.035 0.000 1.158 27 G CA 0.993 46.082 45.100 -0.017 0.000 0.771 27 G HN 0.570 nan 8.290 nan 0.000 0.545 28 I N 1.278 121.816 120.570 -0.054 0.000 2.226 28 I HA -0.111 4.059 4.170 -0.001 0.000 0.245 28 I C 3.103 179.203 176.117 -0.029 0.000 1.100 28 I CA 1.029 62.299 61.300 -0.050 0.000 1.374 28 I CB -0.536 37.427 38.000 -0.061 0.000 1.057 28 I HN 0.248 nan 8.210 nan 0.000 0.413 29 G N -0.080 108.710 108.800 -0.016 0.000 2.446 29 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 29 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 29 G C 1.785 176.689 174.900 0.007 0.000 1.168 29 G CA 1.099 46.196 45.100 -0.005 0.000 0.771 29 G HN 0.343 nan 8.290 nan 0.000 0.551 30 S N 0.801 116.505 115.700 0.007 0.000 2.355 30 S HA 0.052 4.522 4.470 -0.001 0.000 0.222 30 S C 2.823 177.414 174.600 -0.016 0.000 1.031 30 S CA 1.159 59.357 58.200 -0.004 0.000 0.993 30 S CB -0.410 62.780 63.200 -0.017 0.000 0.859 30 S HN 0.590 nan 8.310 nan 0.000 0.453 31 A N 1.672 124.478 122.820 -0.023 0.000 1.908 31 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 31 A C 2.044 179.618 177.584 -0.017 0.000 1.181 31 A CA 1.624 53.645 52.037 -0.026 0.000 0.627 31 A CB -0.434 18.547 19.000 -0.032 0.000 0.818 31 A HN 0.446 nan 8.150 nan 0.000 0.445 32 K N -1.056 119.336 120.400 -0.014 0.000 2.057 32 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 32 K C 2.206 178.807 176.600 0.001 0.000 1.050 32 K CA 0.999 57.282 56.287 -0.007 0.000 0.935 32 K CB -0.413 32.081 32.500 -0.010 0.000 0.715 32 K HN 0.462 nan 8.250 nan 0.000 0.439 33 G N 0.912 109.715 108.800 0.005 0.000 2.414 33 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 33 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 33 G C 1.577 176.480 174.900 0.005 0.000 1.188 33 G CA 0.627 45.735 45.100 0.013 0.000 0.783 33 G HN 0.078 nan 8.290 nan 0.000 0.537 34 V N 1.669 121.580 119.914 -0.005 0.000 2.343 34 V HA -0.085 4.034 4.120 -0.001 0.000 0.247 34 V C 3.128 179.216 176.094 -0.009 0.000 1.051 34 V CA 2.025 64.317 62.300 -0.014 0.000 1.036 34 V CB -1.037 30.771 31.823 -0.026 0.000 0.654 34 V HN 0.446 nan 8.190 nan 0.000 0.451 35 G N -0.756 108.039 108.800 -0.007 0.000 2.459 35 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.217 35 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.217 35 G C 1.654 176.556 174.900 0.003 0.000 1.183 35 G CA 1.248 46.346 45.100 -0.003 0.000 0.776 35 G HN 0.445 nan 8.290 nan 0.000 0.552 36 M N 0.655 120.259 119.600 0.006 0.000 2.117 36 M HA -0.095 4.384 4.480 -0.001 0.000 0.262 36 M C 2.527 178.834 176.300 0.011 0.000 1.065 36 M CA 2.123 57.430 55.300 0.010 0.000 1.114 36 M CB -0.393 32.216 32.600 0.014 0.000 1.361 36 M HN 0.234 nan 8.290 nan 0.000 0.408 37 T N 0.089 114.648 114.554 0.009 0.000 2.821 37 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 37 T C 1.710 176.412 174.700 0.004 0.000 1.046 37 T CA 1.359 63.463 62.100 0.007 0.000 1.139 37 T CB -0.925 67.945 68.868 0.003 0.000 0.871 37 T HN 0.684 nan 8.240 nan 0.000 0.454 38 G N 1.378 110.179 108.800 0.002 0.000 2.442 38 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 38 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 38 G C 1.452 176.363 174.900 0.018 0.000 1.141 38 G CA 0.707 45.812 45.100 0.008 0.000 0.763 38 G HN 0.520 nan 8.290 nan 0.000 0.554 39 E N 0.404 120.613 120.200 0.015 0.000 2.072 39 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 39 E C 2.942 179.554 176.600 0.020 0.000 0.985 39 E CA 0.750 57.161 56.400 0.018 0.000 0.801 39 E CB -0.163 29.545 29.700 0.014 0.000 0.750 39 E HN 0.414 nan 8.360 nan 0.000 0.452 40 A N 1.478 124.309 122.820 0.019 0.000 1.898 40 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 40 A C 2.392 179.990 177.584 0.024 0.000 1.181 40 A CA 1.570 53.619 52.037 0.020 0.000 0.620 40 A CB -0.622 18.390 19.000 0.019 0.000 0.819 40 A HN 0.285 nan 8.150 nan 0.000 0.442 41 A N -0.032 122.802 122.820 0.023 0.000 1.902 41 A HA 0.133 4.452 4.320 -0.001 0.000 0.217 41 A C 2.501 180.119 177.584 0.056 0.000 1.181 41 A CA 2.148 54.204 52.037 0.031 0.000 0.623 41 A CB -1.020 17.987 19.000 0.011 0.000 0.818 41 A HN 1.055 nan 8.150 nan 0.000 0.443 42 A N -0.140 122.711 122.820 0.053 0.000 1.902 42 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 42 A C 2.513 180.123 177.584 0.043 0.000 1.181 42 A CA 2.192 54.263 52.037 0.056 0.000 0.623 42 A CB -1.027 17.999 19.000 0.042 0.000 0.818 42 A HN 1.078 nan 8.150 nan 0.000 0.443 43 A N -0.596 122.245 122.820 0.034 0.000 1.902 43 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 43 A C 2.132 179.734 177.584 0.031 0.000 1.181 43 A CA 1.691 53.745 52.037 0.028 0.000 0.623 43 A CB -0.608 18.406 19.000 0.022 0.000 0.818 43 A HN 0.720 nan 8.150 nan 0.000 0.443 44 L N -0.146 121.099 121.223 0.036 0.000 2.046 44 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 44 L C 2.319 179.217 176.870 0.047 0.000 1.077 44 L CA 2.788 57.652 54.840 0.039 0.000 0.747 44 L CB -1.027 41.056 42.059 0.040 0.000 0.896 44 L HN 0.337 nan 8.230 nan 0.000 0.432 45 T N -1.131 113.460 114.554 0.062 0.000 2.929 45 T HA -0.148 4.201 4.350 -0.001 0.000 0.271 45 T C 1.742 176.465 174.700 0.039 0.000 1.085 45 T CA 1.465 63.607 62.100 0.070 0.000 1.125 45 T CB -0.667 68.266 68.868 0.109 0.000 0.874 45 T HN 0.717 nan 8.240 nan 0.000 0.494 46 T N 0.399 114.972 114.554 0.030 0.000 2.881 46 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 46 T C 2.141 176.850 174.700 0.015 0.000 1.068 46 T CA 1.515 63.626 62.100 0.018 0.000 1.131 46 T CB -0.294 68.583 68.868 0.015 0.000 0.871 46 T HN 0.506 nan 8.240 nan 0.000 0.479 47 S N 0.145 115.857 115.700 0.020 0.000 2.564 47 S HA 0.240 4.709 4.470 -0.001 0.000 0.231 47 S C 0.981 175.594 174.600 0.021 0.000 1.067 47 S CA -0.634 57.577 58.200 0.018 0.000 0.908 47 S CB -0.017 63.193 63.200 0.017 0.000 0.809 47 S HN 0.546 nan 8.310 nan 0.000 0.491 48 Q N 1.866 121.684 119.800 0.030 0.000 2.943 48 Q HA 0.366 4.706 4.340 -0.001 0.000 0.327 48 Q C -2.306 173.724 176.000 0.049 0.000 0.937 48 Q CA -1.924 53.899 55.803 0.034 0.000 0.914 48 Q CB 1.733 30.492 28.738 0.035 0.000 1.339 48 Q HN 0.382 nan 8.270 nan 0.000 0.417 49 P HA -0.209 nan 4.420 nan 0.000 0.226 49 P C 0.890 178.238 177.300 0.079 0.000 1.153 49 P CA 1.073 64.206 63.100 0.055 0.000 0.777 49 P CB 0.361 32.064 31.700 0.006 0.000 0.794 50 E N 1.505 121.741 120.200 0.059 0.000 2.409 50 E HA -0.154 4.195 4.350 -0.001 0.000 0.198 50 E C 0.981 177.634 176.600 0.087 0.000 1.024 50 E CA 0.916 57.354 56.400 0.064 0.000 0.861 50 E CB -0.524 29.199 29.700 0.037 0.000 0.788 50 E HN 0.292 nan 8.360 nan 0.000 0.521 51 K N 0.059 120.516 120.400 0.094 0.000 2.410 51 K HA 0.100 4.419 4.320 -0.001 0.000 0.200 51 K C 1.143 177.803 176.600 0.100 0.000 1.023 51 K CA -0.296 56.037 56.287 0.077 0.000 1.149 51 K CB -0.210 32.321 32.500 0.051 0.000 0.859 51 K HN -0.006 nan 8.250 nan 0.000 0.514 52 F N 1.880 121.828 119.950 -0.003 0.000 2.063 52 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 52 F C 2.036 177.833 175.800 -0.006 0.000 1.109 52 F CA 2.141 60.138 58.000 -0.005 0.000 1.212 52 F CB -0.673 38.323 39.000 -0.007 0.000 0.973 52 F HN 0.081 nan 8.300 nan 0.000 0.480 53 G N -0.484 108.254 108.800 -0.102 0.000 2.421 53 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 53 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 53 G C 1.506 176.279 174.900 -0.210 0.000 1.171 53 G CA 0.748 45.724 45.100 -0.208 0.000 0.775 53 G HN 0.381 nan 8.290 nan 0.000 0.543 54 Q N 0.373 120.103 119.800 -0.117 0.000 2.119 54 Q HA 0.017 4.357 4.340 -0.001 0.000 0.201 54 Q C 2.975 178.906 176.000 -0.116 0.000 0.972 54 Q CA 1.306 57.054 55.803 -0.092 0.000 0.847 54 Q CB -0.547 28.165 28.738 -0.044 0.000 0.903 54 Q HN 0.460 nan 8.270 nan 0.000 0.433 55 A N 0.728 123.465 122.820 -0.139 0.000 1.902 55 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 55 A C 2.113 179.578 177.584 -0.199 0.000 1.181 55 A CA 1.168 53.128 52.037 -0.128 0.000 0.623 55 A CB -0.570 18.385 19.000 -0.075 0.000 0.818 55 A HN 0.323 nan 8.150 nan 0.000 0.443 56 L N -0.024 120.971 121.223 -0.379 0.000 2.056 56 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 56 L C 2.208 178.949 176.870 -0.214 0.000 1.078 56 L CA 1.592 56.206 54.840 -0.377 0.000 0.749 56 L CB -0.442 41.229 42.059 -0.647 0.000 0.901 56 L HN 0.435 nan 8.230 nan 0.000 0.433 57 I N -1.121 119.338 120.570 -0.185 0.000 2.163 57 I HA -0.354 3.816 4.170 -0.001 0.000 0.243 57 I C 2.396 178.463 176.117 -0.083 0.000 1.085 57 I CA 1.439 62.669 61.300 -0.118 0.000 1.347 57 I CB -0.352 37.590 38.000 -0.097 0.000 1.044 57 I HN 0.248 nan 8.210 nan 0.000 0.408 58 L N 0.077 121.256 121.223 -0.074 0.000 2.042 58 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 58 L C 2.712 179.560 176.870 -0.037 0.000 1.076 58 L CA 1.502 56.318 54.840 -0.040 0.000 0.749 58 L CB -0.556 41.489 42.059 -0.023 0.000 0.893 58 L HN 0.367 nan 8.230 nan 0.000 0.432 59 Q N 0.140 119.905 119.800 -0.057 0.000 2.170 59 Q HA -0.199 4.141 4.340 -0.001 0.000 0.203 59 Q C 2.164 178.135 176.000 -0.048 0.000 0.976 59 Q CA 1.308 57.082 55.803 -0.048 0.000 0.858 59 Q CB 0.037 28.739 28.738 -0.059 0.000 0.907 59 Q HN 0.557 nan 8.270 nan 0.000 0.433 60 L N 0.088 121.274 121.223 -0.062 0.000 2.418 60 L HA -0.088 4.252 4.340 -0.001 0.000 0.218 60 L C 1.936 178.775 176.870 -0.052 0.000 1.125 60 L CA -0.250 54.552 54.840 -0.064 0.000 0.835 60 L CB -0.121 41.890 42.059 -0.079 0.000 0.953 60 L HN 0.232 nan 8.230 nan 0.000 0.454 61 L N 0.878 122.079 121.223 -0.036 0.000 2.013 61 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 61 L C -0.472 176.395 176.870 -0.005 0.000 1.073 61 L CA 2.170 57.000 54.840 -0.018 0.000 0.753 61 L CB -1.770 40.289 42.059 -0.000 0.000 0.890 61 L HN 0.182 nan 8.230 nan 0.000 0.432 62 P HA 0.038 nan 4.420 nan 0.000 0.252 62 P C 1.182 178.478 177.300 -0.008 0.000 1.265 62 P CA 0.734 63.842 63.100 0.014 0.000 0.775 62 P CB -0.335 31.377 31.700 0.019 0.000 1.128 63 G N -0.337 108.440 108.800 -0.039 0.000 2.777 63 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.211 63 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.211 63 G C 1.289 176.119 174.900 -0.116 0.000 1.149 63 G CA 0.690 45.747 45.100 -0.071 0.000 0.785 63 G HN 0.348 nan 8.290 nan 0.000 0.536 64 T N -1.935 112.539 114.554 -0.134 0.000 3.035 64 T HA 0.018 4.368 4.350 -0.001 0.000 0.259 64 T C 2.139 176.653 174.700 -0.310 0.000 1.078 64 T CA 0.841 62.750 62.100 -0.318 0.000 1.132 64 T CB -0.025 68.604 68.868 -0.398 0.000 0.900 64 T HN 0.174 nan 8.240 nan 0.000 0.480 65 Q N 1.721 121.516 119.800 -0.008 0.000 2.062 65 Q HA 0.014 4.353 4.340 -0.001 0.000 0.209 65 Q C 2.612 178.673 176.000 0.101 0.000 0.996 65 Q CA 2.322 58.220 55.803 0.158 0.000 0.859 65 Q CB -1.197 27.626 28.738 0.141 0.000 0.920 65 Q HN 0.686 nan 8.270 nan 0.000 0.415 66 G N -0.119 108.692 108.800 0.018 0.000 2.432 66 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 66 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 66 G C 1.280 176.195 174.900 0.026 0.000 1.135 66 G CA 0.817 45.930 45.100 0.023 0.000 0.767 66 G HN 0.258 nan 8.290 nan 0.000 0.550 67 L N -1.114 120.049 121.223 -0.101 0.000 2.056 67 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 67 L C 2.672 179.527 176.870 -0.024 0.000 1.078 67 L CA 1.001 55.761 54.840 -0.133 0.000 0.749 67 L CB -0.634 41.234 42.059 -0.318 0.000 0.901 67 L HN 0.229 nan 8.230 nan 0.000 0.433 68 Y N 0.267 120.562 120.300 -0.009 0.000 2.165 68 Y HA -0.215 4.335 4.550 -0.001 0.000 0.286 68 Y C 2.666 178.731 175.900 0.276 0.000 1.155 68 Y CA 0.853 58.935 58.100 -0.031 0.000 1.164 68 Y CB -0.697 37.697 38.460 -0.109 0.000 0.978 68 Y HN 0.182 nan 8.280 nan 0.000 0.513 69 G N -0.572 108.457 108.800 0.380 0.000 2.402 69 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.216 69 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.216 69 G C 1.489 176.563 174.900 0.290 0.000 1.162 69 G CA 0.704 45.992 45.100 0.313 0.000 0.777 69 G HN 0.425 nan 8.290 nan 0.000 0.539 70 F N 1.325 121.354 119.950 0.131 0.000 2.095 70 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 70 F C 2.686 178.601 175.800 0.192 0.000 1.104 70 F CA 1.584 59.649 58.000 0.108 0.000 1.232 70 F CB -0.253 38.763 39.000 0.027 0.000 0.987 70 F HN 0.008 nan 8.300 nan 0.000 0.475 71 V N 0.663 120.791 119.914 0.356 0.000 2.295 71 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 71 V C 2.461 178.770 176.094 0.359 0.000 1.049 71 V CA 1.611 64.134 62.300 0.370 0.000 1.024 71 V CB -0.680 31.446 31.823 0.505 0.000 0.648 71 V HN 0.325 nan 8.190 nan 0.000 0.447 72 I N 0.657 121.470 120.570 0.405 0.000 2.208 72 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 72 I C 2.672 178.863 176.117 0.123 0.000 1.097 72 I CA 2.057 63.513 61.300 0.260 0.000 1.363 72 I CB -1.635 36.527 38.000 0.269 0.000 1.051 72 I HN 0.324 nan 8.210 nan 0.000 0.413 73 A N 0.007 122.873 122.820 0.077 0.000 1.930 73 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 73 A C 2.280 179.838 177.584 -0.044 0.000 1.175 73 A CA 1.220 53.250 52.037 -0.011 0.000 0.627 73 A CB -0.971 17.994 19.000 -0.058 0.000 0.815 73 A HN 0.367 nan 8.150 nan 0.000 0.443 74 F N 0.311 120.118 119.950 -0.238 0.000 2.259 74 F HA -0.012 4.515 4.527 -0.001 0.000 0.298 74 F C 1.828 177.628 175.800 -0.000 0.000 1.088 74 F CA 1.162 59.056 58.000 -0.176 0.000 1.358 74 F CB -0.148 38.673 39.000 -0.298 0.000 1.040 74 F HN 0.122 nan 8.300 nan 0.000 0.505 75 L N -0.300 120.948 121.223 0.042 0.000 2.083 75 L HA -0.226 4.114 4.340 -0.001 0.000 0.209 75 L C 2.358 179.135 176.870 -0.156 0.000 1.083 75 L CA 1.262 56.072 54.840 -0.051 0.000 0.752 75 L CB -0.599 41.443 42.059 -0.029 0.000 0.899 75 L HN 0.141 nan 8.230 nan 0.000 0.433 76 I N -1.204 119.277 120.570 -0.149 0.000 2.252 76 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 76 I C 2.452 178.344 176.117 -0.374 0.000 1.102 76 I CA 1.198 62.306 61.300 -0.321 0.000 1.385 76 I CB -0.314 37.511 38.000 -0.292 0.000 1.064 76 I HN 0.131 nan 8.210 nan 0.000 0.414 77 F N 2.552 122.250 119.950 -0.420 0.000 2.091 77 F HA -0.245 4.281 4.527 -0.001 0.000 0.299 77 F C 2.283 177.819 175.800 -0.441 0.000 1.103 77 F CA 1.945 59.687 58.000 -0.429 0.000 1.228 77 F CB -0.403 38.320 39.000 -0.463 0.000 0.984 77 F HN 0.064 nan 8.300 nan 0.000 0.477 78 I N -1.592 118.638 120.570 -0.566 0.000 3.241 78 I HA -0.132 4.037 4.170 -0.001 0.000 0.280 78 I C 0.674 176.564 176.117 -0.378 0.000 1.320 78 I CA 1.220 62.208 61.300 -0.520 0.000 1.413 78 I CB -0.656 37.112 38.000 -0.386 0.000 1.060 78 I HN 0.142 nan 8.210 nan 0.000 0.500 79 N N 1.077 119.556 118.700 -0.369 0.000 2.200 79 N HA 0.220 4.960 4.740 -0.001 0.000 0.224 79 N C -0.100 175.213 175.510 -0.329 0.000 1.179 79 N CA -0.216 52.678 53.050 -0.259 0.000 0.877 79 N CB 1.039 39.457 38.487 -0.115 0.000 1.072 79 N HN 0.242 nan 8.380 nan 0.000 0.519 80 L N 1.560 122.516 121.223 -0.445 0.000 2.325 80 L HA 0.502 4.842 4.340 -0.001 0.000 0.284 80 L C 0.359 177.062 176.870 -0.279 0.000 1.089 80 L CA -0.055 54.552 54.840 -0.388 0.000 0.836 80 L CB 0.311 42.122 42.059 -0.413 0.000 1.184 80 L HN 0.050 nan 8.230 nan 0.000 0.444 81 G N 1.639 110.338 108.800 -0.169 0.000 2.667 81 G HA2 0.396 4.356 3.960 -0.001 0.000 0.298 81 G HA3 0.396 4.356 3.960 -0.001 0.000 0.298 81 G C 0.245 175.104 174.900 -0.068 0.000 1.377 81 G CA 0.059 45.089 45.100 -0.115 0.000 0.964 81 G HN 0.595 nan 8.290 nan 0.000 0.493 82 S N -0.275 115.389 115.700 -0.060 0.000 2.603 82 S HA -0.066 4.403 4.470 -0.001 0.000 0.229 82 S C 1.033 175.615 174.600 -0.031 0.000 0.972 82 S CA 1.194 59.368 58.200 -0.043 0.000 0.935 82 S CB 0.014 63.187 63.200 -0.044 0.000 0.769 82 S HN 0.638 nan 8.310 nan 0.000 0.536 83 D N 0.461 120.845 120.400 -0.027 0.000 2.336 83 D HA 0.147 4.786 4.640 -0.001 0.000 0.228 83 D C 0.314 176.615 176.300 0.002 0.000 1.120 83 D CA -0.282 53.708 54.000 -0.016 0.000 0.839 83 D CB -0.299 40.489 40.800 -0.020 0.000 0.932 83 D HN 0.428 nan 8.370 nan 0.000 0.509 84 M N 1.685 121.295 119.600 0.017 0.000 2.188 84 M HA 0.194 4.673 4.480 -0.001 0.000 0.357 84 M C -0.005 176.326 176.300 0.052 0.000 1.204 84 M CA -0.407 54.927 55.300 0.057 0.000 1.095 84 M CB 1.261 33.920 32.600 0.098 0.000 1.604 84 M HN -0.011 nan 8.290 nan 0.000 0.464 85 S N 3.142 118.872 115.700 0.050 0.000 2.624 85 S HA 0.201 4.670 4.470 -0.001 0.000 0.263 85 S C 1.006 175.657 174.600 0.085 0.000 1.287 85 S CA -1.045 57.182 58.200 0.044 0.000 0.990 85 S CB 1.068 64.279 63.200 0.018 0.000 0.950 85 S HN 0.644 nan 8.310 nan 0.000 0.561 86 V N 1.139 121.106 119.914 0.089 0.000 2.392 86 V HA -0.155 3.965 4.120 -0.001 0.000 0.249 86 V C 2.456 178.575 176.094 0.042 0.000 1.059 86 V CA 1.786 64.166 62.300 0.133 0.000 1.051 86 V CB -0.919 30.975 31.823 0.118 0.000 0.658 86 V HN 0.775 nan 8.190 nan 0.000 0.455 87 V N -0.587 119.327 119.914 0.001 0.000 2.358 87 V HA -0.324 3.796 4.120 -0.001 0.000 0.246 87 V C 2.397 178.461 176.094 -0.049 0.000 1.047 87 V CA 2.350 64.624 62.300 -0.043 0.000 1.035 87 V CB -0.558 31.237 31.823 -0.047 0.000 0.658 87 V HN 0.599 nan 8.190 nan 0.000 0.452 88 Q N -0.112 119.675 119.800 -0.021 0.000 2.124 88 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 88 Q C 2.248 178.281 176.000 0.056 0.000 0.977 88 Q CA 1.832 57.600 55.803 -0.058 0.000 0.850 88 Q CB -0.448 28.285 28.738 -0.007 0.000 0.901 88 Q HN 0.666 nan 8.270 nan 0.000 0.429 89 G N 0.907 109.827 108.800 0.201 0.000 2.446 89 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 89 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 89 G C 1.345 176.398 174.900 0.254 0.000 1.168 89 G CA 0.856 46.165 45.100 0.347 0.000 0.771 89 G HN 0.316 nan 8.290 nan 0.000 0.551 90 L N 0.440 121.678 121.223 0.025 0.000 2.093 90 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 90 L C 2.747 179.593 176.870 -0.039 0.000 1.085 90 L CA 0.764 55.540 54.840 -0.107 0.000 0.755 90 L CB -0.448 41.456 42.059 -0.257 0.000 0.904 90 L HN 0.114 nan 8.230 nan 0.000 0.435 91 N N 0.195 118.848 118.700 -0.079 0.000 2.104 91 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 91 N C 1.811 177.247 175.510 -0.123 0.000 1.024 91 N CA 1.596 54.557 53.050 -0.147 0.000 0.853 91 N CB -0.505 37.821 38.487 -0.268 0.000 1.008 91 N HN 0.258 nan 8.380 nan 0.000 0.424 92 F N 0.494 120.450 119.950 0.010 0.000 2.134 92 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 92 F C 2.198 178.028 175.800 0.050 0.000 1.097 92 F CA 0.276 58.289 58.000 0.023 0.000 1.264 92 F CB -0.245 38.774 39.000 0.031 0.000 1.001 92 F HN 0.024 nan 8.300 nan 0.000 0.479 93 L N 0.537 121.909 121.223 0.248 0.000 1.994 93 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 93 L C 2.488 179.445 176.870 0.146 0.000 1.071 93 L CA 2.230 57.189 54.840 0.197 0.000 0.745 93 L CB -1.508 40.660 42.059 0.181 0.000 0.892 93 L HN 0.101 nan 8.230 nan 0.000 0.431 94 G N -1.288 107.563 108.800 0.085 0.000 2.432 94 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 94 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 94 G C 1.582 176.526 174.900 0.074 0.000 1.135 94 G CA 0.796 45.933 45.100 0.061 0.000 0.767 94 G HN 0.650 nan 8.290 nan 0.000 0.550 95 A N 1.187 124.051 122.820 0.073 0.000 1.972 95 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 95 A C 2.683 180.336 177.584 0.115 0.000 1.169 95 A CA 2.343 54.425 52.037 0.073 0.000 0.635 95 A CB -0.554 18.487 19.000 0.068 0.000 0.810 95 A HN 0.739 nan 8.150 nan 0.000 0.446 96 S N -0.317 115.473 115.700 0.151 0.000 2.489 96 S HA 0.042 4.511 4.470 -0.001 0.000 0.228 96 S C 1.784 176.488 174.600 0.173 0.000 0.995 96 S CA 0.882 59.179 58.200 0.162 0.000 0.934 96 S CB -0.600 62.703 63.200 0.173 0.000 0.771 96 S HN 0.465 nan 8.310 nan 0.000 0.522 97 L N 1.280 122.619 121.223 0.194 0.000 2.017 97 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 97 L C -0.527 176.511 176.870 0.280 0.000 1.073 97 L CA 1.175 56.184 54.840 0.281 0.000 0.745 97 L CB -1.961 40.253 42.059 0.260 0.000 0.894 97 L HN 0.251 nan 8.230 nan 0.000 0.432 98 P HA -0.218 nan 4.420 nan 0.000 0.214 98 P C 1.771 179.190 177.300 0.199 0.000 1.163 98 P CA 1.426 64.636 63.100 0.183 0.000 0.889 98 P CB 0.040 31.816 31.700 0.126 0.000 0.790 99 I N -0.578 120.105 120.570 0.188 0.000 2.353 99 I HA -0.122 4.048 4.170 -0.001 0.000 0.248 99 I C 2.020 178.237 176.117 0.166 0.000 1.119 99 I CA 0.949 62.378 61.300 0.214 0.000 1.417 99 I CB -1.299 36.873 38.000 0.288 0.000 1.078 99 I HN -0.177 nan 8.210 nan 0.000 0.421 100 A N 0.139 123.012 122.820 0.089 0.000 1.873 100 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 100 A C 2.156 179.587 177.584 -0.255 0.000 1.193 100 A CA 2.389 54.353 52.037 -0.122 0.000 0.629 100 A CB -1.267 17.533 19.000 -0.333 0.000 0.826 100 A HN 0.451 nan 8.150 nan 0.000 0.447 101 F N -0.017 120.028 119.950 0.158 0.000 2.446 101 F HA -0.010 4.516 4.527 -0.001 0.000 0.292 101 F C 2.866 178.853 175.800 0.312 0.000 1.096 101 F CA 1.287 59.406 58.000 0.200 0.000 1.438 101 F CB -0.530 38.551 39.000 0.135 0.000 1.107 101 F HN 0.334 nan 8.300 nan 0.000 0.546 102 T N -2.066 112.709 114.554 0.368 0.000 2.788 102 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 102 T C 2.325 177.195 174.700 0.282 0.000 1.044 102 T CA 1.268 63.556 62.100 0.312 0.000 1.139 102 T CB -1.176 67.842 68.868 0.249 0.000 0.867 102 T HN 0.280 nan 8.240 nan 0.000 0.454 103 G N 1.819 110.756 108.800 0.229 0.000 2.433 103 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.216 103 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.216 103 G C 1.429 176.414 174.900 0.141 0.000 1.186 103 G CA 0.963 46.176 45.100 0.189 0.000 0.779 103 G HN 0.469 nan 8.290 nan 0.000 0.543 104 L N -0.098 121.182 121.223 0.095 0.000 1.971 104 L HA -0.033 4.307 4.340 -0.001 0.000 0.215 104 L C 2.625 179.444 176.870 -0.085 0.000 1.072 104 L CA 1.936 56.753 54.840 -0.040 0.000 0.758 104 L CB -0.822 41.148 42.059 -0.148 0.000 0.889 104 L HN 0.235 nan 8.230 nan 0.000 0.433 105 F N -0.533 119.507 119.950 0.150 0.000 2.234 105 F HA -0.113 4.414 4.527 -0.001 0.000 0.296 105 F C 2.797 178.662 175.800 0.108 0.000 1.089 105 F CA 1.227 59.300 58.000 0.121 0.000 1.343 105 F CB -0.866 38.201 39.000 0.112 0.000 1.040 105 F HN 0.309 nan 8.300 nan 0.000 0.498 106 S N -0.062 115.813 115.700 0.292 0.000 2.383 106 S HA -0.066 4.403 4.470 -0.001 0.000 0.227 106 S C 2.369 177.070 174.600 0.167 0.000 1.026 106 S CA 1.052 59.390 58.200 0.230 0.000 0.981 106 S CB -1.288 62.066 63.200 0.257 0.000 0.818 106 S HN 0.330 nan 8.310 nan 0.000 0.472 107 G N 2.006 110.887 108.800 0.136 0.000 2.446 107 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.217 107 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.217 107 G C 1.423 176.364 174.900 0.068 0.000 1.168 107 G CA 1.074 46.227 45.100 0.088 0.000 0.771 107 G HN 0.575 nan 8.290 nan 0.000 0.551 108 I N 1.294 121.902 120.570 0.063 0.000 2.202 108 I HA -0.129 4.040 4.170 -0.001 0.000 0.242 108 I C 3.308 179.472 176.117 0.078 0.000 1.091 108 I CA 1.000 62.332 61.300 0.054 0.000 1.368 108 I CB -0.262 37.759 38.000 0.035 0.000 1.058 108 I HN 0.236 nan 8.210 nan 0.000 0.410 109 A N -0.014 122.873 122.820 0.111 0.000 1.902 109 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 109 A C 2.323 179.962 177.584 0.090 0.000 1.181 109 A CA 1.920 54.019 52.037 0.105 0.000 0.623 109 A CB -0.736 18.339 19.000 0.124 0.000 0.818 109 A HN 0.523 nan 8.150 nan 0.000 0.443 110 Q N -0.716 119.143 119.800 0.099 0.000 2.119 110 Q HA -0.083 4.256 4.340 -0.001 0.000 0.201 110 Q C 2.058 178.098 176.000 0.067 0.000 0.972 110 Q CA 1.349 57.206 55.803 0.091 0.000 0.847 110 Q CB -0.500 28.297 28.738 0.098 0.000 0.903 110 Q HN 0.597 nan 8.270 nan 0.000 0.433 111 G N 1.159 109.992 108.800 0.056 0.000 2.469 111 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 111 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 111 G C 1.306 176.229 174.900 0.038 0.000 1.150 111 G CA 1.040 46.163 45.100 0.040 0.000 0.763 111 G HN 0.316 nan 8.290 nan 0.000 0.561 112 K N -0.146 120.279 120.400 0.042 0.000 2.057 112 K HA -0.017 4.303 4.320 -0.001 0.000 0.207 112 K C 2.582 179.202 176.600 0.034 0.000 1.049 112 K CA 1.133 57.441 56.287 0.035 0.000 0.931 112 K CB -0.230 32.292 32.500 0.035 0.000 0.714 112 K HN 0.253 nan 8.250 nan 0.000 0.440 113 V N 1.234 121.175 119.914 0.046 0.000 2.307 113 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 113 V C 2.354 178.489 176.094 0.069 0.000 1.045 113 V CA 1.980 64.313 62.300 0.054 0.000 1.024 113 V CB -0.731 31.139 31.823 0.079 0.000 0.651 113 V HN 0.340 nan 8.190 nan 0.000 0.449 114 A N 0.232 123.090 122.820 0.063 0.000 1.902 114 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 114 A C 2.429 180.038 177.584 0.042 0.000 1.181 114 A CA 2.170 54.239 52.037 0.053 0.000 0.623 114 A CB -0.813 18.209 19.000 0.036 0.000 0.818 114 A HN 0.573 nan 8.150 nan 0.000 0.443 115 A N -0.171 122.669 122.820 0.034 0.000 1.902 115 A HA 0.157 4.476 4.320 -0.001 0.000 0.217 115 A C 2.488 180.090 177.584 0.030 0.000 1.181 115 A CA 2.061 54.114 52.037 0.027 0.000 0.623 115 A CB -0.982 18.032 19.000 0.023 0.000 0.818 115 A HN 1.088 nan 8.150 nan 0.000 0.443 116 A N -0.477 122.362 122.820 0.032 0.000 1.972 116 A HA 0.136 4.455 4.320 -0.001 0.000 0.219 116 A C 2.365 179.981 177.584 0.053 0.000 1.169 116 A CA 1.779 53.834 52.037 0.030 0.000 0.635 116 A CB -1.319 17.687 19.000 0.010 0.000 0.810 116 A HN 0.757 nan 8.150 nan 0.000 0.446 117 G N 0.122 108.967 108.800 0.076 0.000 2.450 117 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 117 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 117 G C 1.346 176.284 174.900 0.064 0.000 1.130 117 G CA 1.058 46.216 45.100 0.096 0.000 0.760 117 G HN 0.400 nan 8.290 nan 0.000 0.557 118 I N 0.538 121.135 120.570 0.044 0.000 2.335 118 I HA -0.127 4.043 4.170 -0.001 0.000 0.251 118 I C 2.706 178.845 176.117 0.037 0.000 1.129 118 I CA 1.034 62.354 61.300 0.033 0.000 1.402 118 I CB -0.723 37.292 38.000 0.024 0.000 1.069 118 I HN 0.211 nan 8.210 nan 0.000 0.424 119 Q N 0.353 120.176 119.800 0.039 0.000 2.167 119 Q HA -0.044 4.295 4.340 -0.001 0.000 0.202 119 Q C 2.355 178.383 176.000 0.046 0.000 0.970 119 Q CA 1.085 56.910 55.803 0.037 0.000 0.855 119 Q CB -0.066 28.690 28.738 0.029 0.000 0.911 119 Q HN 0.541 nan 8.270 nan 0.000 0.438 120 I N 0.166 120.773 120.570 0.062 0.000 2.202 120 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 120 I C 2.199 178.359 176.117 0.071 0.000 1.091 120 I CA 0.586 61.933 61.300 0.078 0.000 1.368 120 I CB -0.338 37.729 38.000 0.111 0.000 1.058 120 I HN 0.164 nan 8.210 nan 0.000 0.410 121 L N 1.403 122.661 121.223 0.058 0.000 2.042 121 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 121 L C 2.544 179.439 176.870 0.042 0.000 1.076 121 L CA 2.169 57.036 54.840 0.045 0.000 0.749 121 L CB -0.853 41.224 42.059 0.029 0.000 0.893 121 L HN 0.207 nan 8.230 nan 0.000 0.432 122 A N -0.908 121.936 122.820 0.040 0.000 1.877 122 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 122 A C 2.268 179.875 177.584 0.038 0.000 1.186 122 A CA 1.809 53.867 52.037 0.036 0.000 0.620 122 A CB -0.348 18.671 19.000 0.032 0.000 0.822 122 A HN 0.435 nan 8.150 nan 0.000 0.443 123 K N -0.995 119.431 120.400 0.043 0.000 2.244 123 K HA 0.117 4.436 4.320 -0.001 0.000 0.200 123 K C -0.045 176.589 176.600 0.058 0.000 1.052 123 K CA 0.599 56.912 56.287 0.042 0.000 0.980 123 K CB 0.284 32.806 32.500 0.036 0.000 0.838 123 K HN 0.200 nan 8.250 nan 0.000 0.481 124 K N 1.478 121.925 120.400 0.079 0.000 2.954 124 K HA 0.210 4.529 4.320 -0.001 0.000 0.171 124 K C -2.298 174.377 176.600 0.126 0.000 1.079 124 K CA -1.487 54.879 56.287 0.132 0.000 0.908 124 K CB 1.567 34.171 32.500 0.173 0.000 1.142 124 K HN -0.137 nan 8.250 nan 0.000 0.613 125 P HA -0.231 nan 4.420 nan 0.000 0.218 125 P C 1.070 178.374 177.300 0.006 0.000 1.148 125 P CA 1.331 64.454 63.100 0.037 0.000 0.822 125 P CB 0.324 32.038 31.700 0.023 0.000 0.784 126 E N -0.439 119.744 120.200 -0.028 0.000 2.409 126 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 126 E C 0.914 177.341 176.600 -0.288 0.000 1.024 126 E CA 1.087 57.393 56.400 -0.156 0.000 0.861 126 E CB -0.981 28.597 29.700 -0.204 0.000 0.788 126 E HN 0.451 nan 8.360 nan 0.000 0.521 127 H N -0.247 118.821 119.070 -0.003 0.000 2.528 127 H HA 0.419 4.975 4.556 -0.001 0.000 0.282 127 H C 1.488 176.807 175.328 -0.016 0.000 1.097 127 H CA 0.413 56.456 56.048 -0.010 0.000 1.121 127 H CB 0.770 30.535 29.762 0.005 0.000 1.590 127 H HN 0.283 nan 8.280 nan 0.000 0.553 128 A N 0.678 123.532 122.820 0.056 0.000 1.978 128 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 128 A C 2.374 179.959 177.584 0.002 0.000 1.170 128 A CA 1.933 53.990 52.037 0.032 0.000 0.636 128 A CB -0.673 18.332 19.000 0.009 0.000 0.810 128 A HN 0.257 nan 8.150 nan 0.000 0.448 129 T N 0.028 114.568 114.554 -0.023 0.000 2.803 129 T HA -0.159 4.191 4.350 -0.001 0.000 0.269 129 T C 1.816 176.457 174.700 -0.098 0.000 1.052 129 T CA 1.755 63.823 62.100 -0.053 0.000 1.136 129 T CB -0.215 68.619 68.868 -0.057 0.000 0.864 129 T HN 0.614 nan 8.240 nan 0.000 0.467 130 K N 0.545 120.881 120.400 -0.107 0.000 2.097 130 K HA -0.036 4.284 4.320 -0.001 0.000 0.206 130 K C 2.657 179.045 176.600 -0.354 0.000 1.049 130 K CA 1.215 57.328 56.287 -0.291 0.000 0.933 130 K CB -0.449 31.933 32.500 -0.196 0.000 0.717 130 K HN 0.385 nan 8.250 nan 0.000 0.442 131 G N 1.505 110.278 108.800 -0.046 0.000 2.418 131 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 131 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 131 G C 1.513 176.448 174.900 0.059 0.000 1.158 131 G CA 0.619 45.788 45.100 0.115 0.000 0.771 131 G HN 0.129 nan 8.290 nan 0.000 0.545 132 I N 0.498 121.060 120.570 -0.013 0.000 2.163 132 I HA -0.179 3.991 4.170 -0.001 0.000 0.243 132 I C 2.668 178.768 176.117 -0.029 0.000 1.085 132 I CA 0.939 62.229 61.300 -0.017 0.000 1.347 132 I CB -0.210 37.768 38.000 -0.037 0.000 1.044 132 I HN 0.152 nan 8.210 nan 0.000 0.408 133 I N 0.080 120.582 120.570 -0.113 0.000 2.179 133 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 133 I C 2.402 178.493 176.117 -0.044 0.000 1.088 133 I CA 1.736 62.958 61.300 -0.131 0.000 1.357 133 I CB -0.470 37.389 38.000 -0.235 0.000 1.051 133 I HN 0.074 nan 8.210 nan 0.000 0.409 134 F N 0.861 120.824 119.950 0.023 0.000 2.087 134 F HA -0.356 4.170 4.527 -0.001 0.000 0.299 134 F C 2.678 178.498 175.800 0.035 0.000 1.100 134 F CA 1.100 59.117 58.000 0.029 0.000 1.226 134 F CB -0.560 38.455 39.000 0.026 0.000 0.983 134 F HN 0.078 nan 8.300 nan 0.000 0.479 135 A N 0.017 122.971 122.820 0.222 0.000 1.930 135 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 135 A C 2.281 179.928 177.584 0.105 0.000 1.175 135 A CA 1.498 53.618 52.037 0.139 0.000 0.627 135 A CB -1.176 17.882 19.000 0.097 0.000 0.815 135 A HN 0.338 nan 8.150 nan 0.000 0.443 136 A N -0.984 121.881 122.820 0.076 0.000 2.070 136 A HA -0.074 4.245 4.320 -0.001 0.000 0.220 136 A C 2.019 179.637 177.584 0.057 0.000 1.159 136 A CA 1.692 53.759 52.037 0.050 0.000 0.656 136 A CB -0.453 18.557 19.000 0.018 0.000 0.800 136 A HN 0.436 nan 8.150 nan 0.000 0.453 137 M N -0.262 119.392 119.600 0.090 0.000 2.319 137 M HA 0.023 4.503 4.480 -0.001 0.000 0.265 137 M C 0.995 177.367 176.300 0.120 0.000 1.068 137 M CA 0.565 55.922 55.300 0.094 0.000 1.118 137 M CB -1.243 31.442 32.600 0.141 0.000 1.395 137 M HN 0.151 nan 8.290 nan 0.000 0.435 141 Y N 1.914 122.248 120.300 0.057 0.000 2.457 141 Y HA 0.455 5.005 4.550 -0.001 0.000 0.292 141 Y C 2.660 178.604 175.900 0.073 0.000 1.125 141 Y CA 0.690 58.827 58.100 0.062 0.000 1.254 141 Y CB -0.179 38.324 38.460 0.072 0.000 1.012 141 Y HN 0.391 nan 8.280 nan 0.000 0.555 142 A N 0.528 123.438 122.820 0.150 0.000 1.929 142 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 142 A C 2.091 179.634 177.584 -0.067 0.000 1.176 142 A CA 1.200 53.307 52.037 0.116 0.000 0.628 142 A CB -0.667 18.450 19.000 0.194 0.000 0.816 142 A HN 0.364 nan 8.150 nan 0.000 0.444 143 I N 0.031 120.503 120.570 -0.164 0.000 2.179 143 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 143 I C 2.438 178.506 176.117 -0.080 0.000 1.088 143 I CA 1.306 62.447 61.300 -0.266 0.000 1.357 143 I CB -1.247 36.641 38.000 -0.186 0.000 1.051 143 I HN 0.298 nan 8.210 nan 0.000 0.409 144 L N 0.713 121.913 121.223 -0.040 0.000 2.046 144 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 144 L C 2.778 179.683 176.870 0.059 0.000 1.077 144 L CA 1.560 56.409 54.840 0.015 0.000 0.747 144 L CB -1.202 40.883 42.059 0.044 0.000 0.896 144 L HN 0.290 nan 8.230 nan 0.000 0.432 145 G N -0.258 108.599 108.800 0.095 0.000 2.418 145 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.217 145 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.217 145 G C 1.494 176.474 174.900 0.134 0.000 1.158 145 G CA 0.569 45.746 45.100 0.127 0.000 0.771 145 G HN 0.301 nan 8.290 nan 0.000 0.545 146 F N 1.316 121.232 119.950 -0.056 0.000 2.134 146 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 146 F C 2.627 178.447 175.800 0.033 0.000 1.097 146 F CA 1.400 59.368 58.000 -0.053 0.000 1.264 146 F CB -0.303 38.489 39.000 -0.345 0.000 1.001 146 F HN 0.005 nan 8.300 nan 0.000 0.479 147 V N 0.695 120.569 119.914 -0.067 0.000 2.343 147 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 147 V C 2.487 178.550 176.094 -0.052 0.000 1.051 147 V CA 1.521 63.748 62.300 -0.122 0.000 1.036 147 V CB -0.623 31.178 31.823 -0.037 0.000 0.654 147 V HN 0.316 nan 8.190 nan 0.000 0.451 148 I N -0.021 120.544 120.570 -0.009 0.000 2.179 148 I HA -0.177 3.992 4.170 -0.001 0.000 0.242 148 I C 2.612 178.734 176.117 0.007 0.000 1.088 148 I CA 1.587 62.895 61.300 0.013 0.000 1.357 148 I CB -1.398 36.622 38.000 0.034 0.000 1.051 148 I HN 0.276 nan 8.210 nan 0.000 0.409 149 S N 0.717 116.419 115.700 0.003 0.000 2.370 149 S HA -0.208 4.262 4.470 -0.001 0.000 0.226 149 S C 1.954 176.525 174.600 -0.048 0.000 1.033 149 S CA 1.318 59.520 58.200 0.004 0.000 1.011 149 S CB -0.520 62.710 63.200 0.050 0.000 0.852 149 S HN 0.370 nan 8.310 nan 0.000 0.457 150 F N 2.062 121.825 119.950 -0.311 0.000 2.069 150 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 150 F C 1.909 177.620 175.800 -0.149 0.000 1.113 150 F CA 1.436 59.246 58.000 -0.317 0.000 1.214 150 F CB -0.332 38.345 39.000 -0.538 0.000 0.978 150 F HN 0.105 nan 8.300 nan 0.000 0.474 151 L N -0.360 120.922 121.223 0.099 0.000 2.083 151 L HA -0.254 4.085 4.340 -0.001 0.000 0.209 151 L C 2.388 179.234 176.870 -0.041 0.000 1.083 151 L CA 1.148 56.015 54.840 0.046 0.000 0.752 151 L CB -0.712 41.377 42.059 0.049 0.000 0.899 151 L HN 0.244 nan 8.230 nan 0.000 0.433 152 L N -1.316 119.879 121.223 -0.047 0.000 2.156 152 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 152 L C 2.419 179.223 176.870 -0.110 0.000 1.095 152 L CA 0.387 55.185 54.840 -0.070 0.000 0.770 152 L CB -0.224 41.812 42.059 -0.037 0.000 0.914 152 L HN 0.041 nan 8.230 nan 0.000 0.439 153 V N 0.111 119.970 119.914 -0.090 0.000 2.358 153 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 153 V C 2.280 178.329 176.094 -0.075 0.000 1.047 153 V CA 1.457 63.744 62.300 -0.021 0.000 1.035 153 V CB -0.262 31.549 31.823 -0.020 0.000 0.658 153 V HN 0.357 nan 8.190 nan 0.000 0.452 154 L N 0.018 121.135 121.223 -0.177 0.000 2.275 154 L HA -0.076 4.264 4.340 -0.001 0.000 0.215 154 L C 1.729 178.529 176.870 -0.116 0.000 1.119 154 L CA 1.261 56.012 54.840 -0.149 0.000 0.790 154 L CB -0.454 41.504 42.059 -0.168 0.000 0.919 154 L HN 0.436 nan 8.230 nan 0.000 0.443 155 N N -0.247 118.370 118.700 -0.138 0.000 2.203 155 N HA 0.189 4.928 4.740 -0.001 0.000 0.207 155 N C 0.589 175.974 175.510 -0.208 0.000 1.130 155 N CA -0.070 52.899 53.050 -0.135 0.000 0.861 155 N CB 0.885 39.315 38.487 -0.095 0.000 1.005 155 N HN 0.152 nan 8.380 nan 0.000 0.507 156 A N 0.000 122.610 122.820 -0.350 0.000 2.254 156 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 156 A CA 0.000 51.689 52.037 -0.580 0.000 0.836 156 A CB 0.000 18.173 19.000 -1.378 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486