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 1lmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGACNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.582 176.600 -0.030 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 1 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 2 V N 4.638 124.523 119.914 -0.049 0.000 2.328 2 V HA 0.429 4.552 4.120 0.005 0.000 0.278 2 V C -0.349 175.757 176.094 0.021 0.000 1.021 2 V CA -0.588 61.743 62.300 0.051 0.000 0.838 2 V CB 0.258 32.110 31.823 0.047 0.000 0.999 2 V HN 0.547 nan 8.190 nan 0.000 0.447 3 F N 2.582 122.541 119.950 0.015 0.000 2.410 3 F HA 0.305 4.834 4.527 0.004 0.000 0.334 3 F C 0.942 176.702 175.800 -0.066 0.000 1.134 3 F CA 0.017 57.985 58.000 -0.053 0.000 1.227 3 F CB 0.646 39.566 39.000 -0.134 0.000 1.194 3 F HN 0.453 nan 8.300 nan 0.000 0.571 4 E N 2.955 123.209 120.200 0.089 0.000 2.313 4 E HA 0.125 4.478 4.350 0.005 0.000 0.272 4 E C 1.092 177.619 176.600 -0.122 0.000 1.038 4 E CA -0.445 55.962 56.400 0.011 0.000 0.863 4 E CB 1.080 30.782 29.700 0.003 0.000 1.060 4 E HN 0.738 nan 8.360 nan 0.000 0.402 5 R N 2.785 123.173 120.500 -0.186 0.000 2.122 5 R HA -0.206 4.137 4.340 0.005 0.000 0.236 5 R C 2.025 178.210 176.300 -0.192 0.000 1.129 5 R CA 2.618 58.523 56.100 -0.325 0.000 0.925 5 R CB -0.679 29.569 30.300 -0.086 0.000 0.850 5 R HN 0.697 nan 8.270 nan 0.000 0.431 6 c N 0.729 119.283 118.600 -0.077 0.000 2.422 6 c HA -0.053 4.520 4.570 0.005 0.000 0.279 6 c C 2.600 176.672 174.090 -0.029 0.000 1.305 6 c CA 0.912 57.217 56.329 -0.040 0.000 1.757 6 c CB -0.933 41.569 42.510 -0.013 0.000 1.962 6 c HN 0.676 nan 8.230 nan 0.000 0.499 7 E N 0.633 120.830 120.200 -0.005 0.000 2.077 7 E HA -0.242 4.111 4.350 0.005 0.000 0.193 7 E C 2.059 178.707 176.600 0.079 0.000 0.989 7 E CA 1.171 57.609 56.400 0.063 0.000 0.800 7 E CB -0.207 29.560 29.700 0.111 0.000 0.746 7 E HN 0.501 nan 8.360 nan 0.000 0.452 8 L N 1.004 122.214 121.223 -0.021 0.000 2.056 8 L HA -0.070 4.273 4.340 0.005 0.000 0.207 8 L C 2.352 179.096 176.870 -0.212 0.000 1.078 8 L CA 2.152 56.810 54.840 -0.302 0.000 0.749 8 L CB -0.824 40.891 42.059 -0.573 0.000 0.901 8 L HN 0.203 nan 8.230 nan 0.000 0.433 9 A N -0.355 122.381 122.820 -0.140 0.000 1.883 9 A HA -0.254 4.069 4.320 0.005 0.000 0.217 9 A C 2.442 180.001 177.584 -0.042 0.000 1.186 9 A CA 2.040 54.039 52.037 -0.063 0.000 0.624 9 A CB -0.595 18.390 19.000 -0.025 0.000 0.822 9 A HN 0.499 nan 8.150 nan 0.000 0.444 10 R N -1.161 119.321 120.500 -0.030 0.000 2.092 10 R HA -0.076 4.267 4.340 0.005 0.000 0.231 10 R C 2.300 178.587 176.300 -0.022 0.000 1.119 10 R CA 1.709 57.801 56.100 -0.013 0.000 0.970 10 R CB -0.686 29.615 30.300 0.001 0.000 0.864 10 R HN 0.562 nan 8.270 nan 0.000 0.440 11 T N 1.751 116.285 114.554 -0.033 0.000 2.708 11 T HA -0.091 4.262 4.350 0.005 0.000 0.266 11 T C 1.891 176.539 174.700 -0.086 0.000 1.037 11 T CA 1.083 63.158 62.100 -0.041 0.000 1.146 11 T CB -0.165 68.688 68.868 -0.025 0.000 0.865 11 T HN 0.135 nan 8.240 nan 0.000 0.435 12 L N 0.638 121.785 121.223 -0.127 0.000 2.083 12 L HA -0.113 4.230 4.340 0.005 0.000 0.209 12 L C 2.640 179.448 176.870 -0.103 0.000 1.083 12 L CA 1.349 56.104 54.840 -0.142 0.000 0.752 12 L CB -0.508 41.467 42.059 -0.140 0.000 0.899 12 L HN 0.232 nan 8.230 nan 0.000 0.433 13 K N 0.625 120.993 120.400 -0.053 0.000 2.057 13 K HA -0.217 4.106 4.320 0.005 0.000 0.207 13 K C 2.319 178.903 176.600 -0.028 0.000 1.049 13 K CA 1.312 57.586 56.287 -0.022 0.000 0.931 13 K CB -0.062 32.438 32.500 -0.001 0.000 0.714 13 K HN 0.032 nan 8.250 nan 0.000 0.440 14 R N 0.191 120.672 120.500 -0.032 0.000 2.120 14 R HA -0.013 4.330 4.340 0.005 0.000 0.234 14 R C 1.672 177.947 176.300 -0.041 0.000 1.123 14 R CA 1.178 57.263 56.100 -0.026 0.000 0.975 14 R CB -0.076 30.213 30.300 -0.018 0.000 0.866 14 R HN 0.240 nan 8.270 nan 0.000 0.446 15 L N -0.453 120.727 121.223 -0.072 0.000 2.599 15 L HA 0.200 4.543 4.340 0.005 0.000 0.230 15 L C 0.907 177.702 176.870 -0.125 0.000 1.141 15 L CA 0.465 55.244 54.840 -0.102 0.000 0.877 15 L CB 0.347 42.328 42.059 -0.130 0.000 1.009 15 L HN 0.523 nan 8.230 nan 0.000 0.447 16 G N -0.450 108.298 108.800 -0.087 0.000 2.149 16 G HA2 -0.262 3.701 3.960 0.005 0.000 0.235 16 G HA3 -0.262 3.701 3.960 0.005 0.000 0.235 16 G C 0.711 175.573 174.900 -0.065 0.000 1.018 16 G CA 0.116 45.188 45.100 -0.047 0.000 0.728 16 G HN 0.136 nan 8.290 nan 0.000 0.508 17 M N 0.110 119.624 119.600 -0.144 0.000 2.514 17 M HA 0.142 4.625 4.480 0.005 0.000 0.258 17 M C 0.845 177.216 176.300 0.119 0.000 1.119 17 M CA 0.239 55.410 55.300 -0.216 0.000 1.111 17 M CB -0.394 31.822 32.600 -0.640 0.000 1.390 17 M HN 0.286 nan 8.290 nan 0.000 0.475 18 D N 1.051 121.523 120.400 0.121 0.000 2.342 18 D HA 0.329 4.972 4.640 0.005 0.000 0.260 18 D C 1.179 177.589 176.300 0.183 0.000 1.278 18 D CA 1.264 55.370 54.000 0.177 0.000 0.910 18 D CB 0.186 41.051 40.800 0.109 0.000 1.079 18 D HN 0.545 nan 8.370 nan 0.000 0.496 19 G N 3.531 112.463 108.800 0.220 0.000 2.157 19 G HA2 -0.331 3.632 3.960 0.005 0.000 0.248 19 G HA3 -0.331 3.632 3.960 0.005 0.000 0.248 19 G C 0.250 175.241 174.900 0.152 0.000 0.979 19 G CA 0.117 45.303 45.100 0.145 0.000 0.650 19 G HN 0.594 nan 8.290 nan 0.000 0.529 20 Y N 2.491 122.889 120.300 0.164 0.000 2.729 20 Y HA 0.333 4.886 4.550 0.005 0.000 0.331 20 Y C 1.582 177.556 175.900 0.124 0.000 1.208 20 Y CA 0.544 58.727 58.100 0.138 0.000 1.521 20 Y CB 0.337 38.891 38.460 0.156 0.000 1.233 20 Y HN 0.342 nan 8.280 nan 0.000 0.539 21 R N 4.066 124.244 120.500 -0.537 0.000 3.502 21 R HA -0.220 4.123 4.340 0.005 0.000 0.266 21 R C 0.975 177.200 176.300 -0.125 0.000 1.077 21 R CA 1.005 56.918 56.100 -0.312 0.000 0.718 21 R CB -2.192 27.962 30.300 -0.244 0.000 1.120 21 R HN 1.393 nan 8.270 nan 0.000 0.457 22 G N -0.429 108.320 108.800 -0.084 0.000 2.153 22 G HA2 -0.318 3.645 3.960 0.005 0.000 0.252 22 G HA3 -0.318 3.645 3.960 0.005 0.000 0.252 22 G C 0.207 175.074 174.900 -0.054 0.000 0.994 22 G CA 0.407 45.476 45.100 -0.051 0.000 0.698 22 G HN 0.439 nan 8.290 nan 0.000 0.521 23 I N 1.990 122.535 120.570 -0.042 0.000 2.339 23 I HA 0.413 4.586 4.170 0.005 0.000 0.290 23 I C 1.076 177.177 176.117 -0.027 0.000 0.994 23 I CA -0.451 60.746 61.300 -0.171 0.000 1.191 23 I CB 1.720 39.418 38.000 -0.504 0.000 1.343 23 I HN 0.303 nan 8.210 nan 0.000 0.458 24 S N 5.486 121.174 115.700 -0.020 0.000 2.576 24 S HA 0.066 4.539 4.470 0.005 0.000 0.272 24 S C 0.989 175.683 174.600 0.157 0.000 1.352 24 S CA -0.589 57.658 58.200 0.079 0.000 1.021 24 S CB 1.074 64.317 63.200 0.072 0.000 0.887 24 S HN 0.637 nan 8.310 nan 0.000 0.542 25 L N 2.518 123.877 121.223 0.227 0.000 2.079 25 L HA 0.007 4.350 4.340 0.005 0.000 0.210 25 L C 2.596 179.614 176.870 0.246 0.000 1.081 25 L CA 2.382 57.402 54.840 0.300 0.000 0.752 25 L CB -1.557 40.609 42.059 0.179 0.000 0.896 25 L HN 0.958 nan 8.230 nan 0.000 0.433 26 A N -0.563 122.365 122.820 0.181 0.000 1.940 26 A HA -0.245 4.078 4.320 0.005 0.000 0.219 26 A C 2.171 179.860 177.584 0.175 0.000 1.176 26 A CA 1.969 54.127 52.037 0.201 0.000 0.631 26 A CB -0.787 18.331 19.000 0.198 0.000 0.814 26 A HN 0.648 nan 8.150 nan 0.000 0.446 27 N N -1.109 117.654 118.700 0.104 0.000 2.142 27 N HA -0.179 4.564 4.740 0.005 0.000 0.186 27 N C 1.661 177.158 175.510 -0.022 0.000 1.023 27 N CA 1.551 54.640 53.050 0.065 0.000 0.852 27 N CB -0.358 38.107 38.487 -0.038 0.000 0.998 27 N HN 0.773 nan 8.380 nan 0.000 0.424 28 W N 1.377 122.675 121.300 -0.003 0.000 2.358 28 W HA -0.002 4.660 4.660 0.004 0.000 0.303 28 W C 2.490 179.017 176.519 0.013 0.000 1.208 28 W CA 0.240 57.546 57.345 -0.066 0.000 1.274 28 W CB -0.244 29.165 29.460 -0.084 0.000 1.138 28 W HN 0.003 nan 8.180 nan 0.000 0.515 29 M N -0.701 119.045 119.600 0.242 0.000 2.086 29 M HA -0.217 4.266 4.480 0.005 0.000 0.261 29 M C 2.219 178.484 176.300 -0.057 0.000 1.067 29 M CA 1.363 56.750 55.300 0.146 0.000 1.116 29 M CB -1.988 30.710 32.600 0.163 0.000 1.348 29 M HN 0.217 nan 8.290 nan 0.000 0.407 30 c N 0.724 119.162 118.600 -0.270 0.000 2.413 30 c HA -0.183 4.390 4.570 0.005 0.000 0.276 30 c C 2.855 176.892 174.090 -0.089 0.000 1.236 30 c CA 1.070 57.056 56.329 -0.571 0.000 1.735 30 c CB -1.277 41.057 42.510 -0.292 0.000 2.031 30 c HN 0.540 nan 8.230 nan 0.000 0.474 31 L N 1.997 123.254 121.223 0.056 0.000 1.989 31 L HA 0.014 4.357 4.340 0.005 0.000 0.211 31 L C 2.650 179.573 176.870 0.088 0.000 1.071 31 L CA 2.780 57.671 54.840 0.086 0.000 0.749 31 L CB -1.014 40.989 42.059 -0.095 0.000 0.890 31 L HN 0.351 nan 8.230 nan 0.000 0.431 32 A N -0.736 122.164 122.820 0.135 0.000 1.933 32 A HA -0.213 4.110 4.320 0.005 0.000 0.218 32 A C 2.419 179.932 177.584 -0.118 0.000 1.175 32 A CA 1.776 53.854 52.037 0.069 0.000 0.628 32 A CB -0.660 18.398 19.000 0.098 0.000 0.814 32 A HN 0.467 nan 8.150 nan 0.000 0.444 33 K N -0.773 119.463 120.400 -0.273 0.000 2.002 33 K HA -0.198 4.125 4.320 0.005 0.000 0.209 33 K C 1.814 178.055 176.600 -0.598 0.000 1.048 33 K CA 1.883 57.691 56.287 -0.799 0.000 0.930 33 K CB -0.404 31.610 32.500 -0.809 0.000 0.714 33 K HN 0.690 nan 8.250 nan 0.000 0.438 34 W N 1.441 122.628 121.300 -0.189 0.000 2.518 34 W HA -0.033 4.629 4.660 0.002 0.000 0.273 34 W C 2.314 178.806 176.519 -0.044 0.000 1.247 34 W CA -0.031 57.255 57.345 -0.097 0.000 1.288 34 W CB 0.187 29.608 29.460 -0.065 0.000 1.107 34 W HN 0.167 nan 8.180 nan 0.000 0.586 35 E N -0.275 120.022 120.200 0.161 0.000 2.033 35 E HA -0.121 4.232 4.350 0.005 0.000 0.189 35 E C 2.059 178.707 176.600 0.081 0.000 0.979 35 E CA 1.883 58.377 56.400 0.157 0.000 0.802 35 E CB -0.537 29.280 29.700 0.194 0.000 0.763 35 E HN 0.294 nan 8.360 nan 0.000 0.449 36 S N -2.257 113.438 115.700 -0.008 0.000 2.728 36 S HA 0.318 4.791 4.470 0.005 0.000 0.257 36 S C 1.285 175.818 174.600 -0.111 0.000 1.060 36 S CA 0.552 58.732 58.200 -0.032 0.000 1.126 36 S CB 1.066 64.257 63.200 -0.015 0.000 1.099 36 S HN 0.260 nan 8.310 nan 0.000 0.617 37 G N 1.321 109.960 108.800 -0.269 0.000 2.176 37 G HA2 -0.293 3.670 3.960 0.005 0.000 0.252 37 G HA3 -0.293 3.670 3.960 0.005 0.000 0.252 37 G C 0.233 174.946 174.900 -0.311 0.000 1.024 37 G CA 0.048 44.900 45.100 -0.414 0.000 0.755 37 G HN 0.941 nan 8.290 nan 0.000 0.507 38 Y N -3.029 117.229 120.300 -0.071 0.000 4.032 38 Y HA -0.192 4.362 4.550 0.006 0.000 0.230 38 Y C 0.764 176.686 175.900 0.036 0.000 1.202 38 Y CA 0.394 58.466 58.100 -0.047 0.000 1.878 38 Y CB -2.247 36.216 38.460 0.006 0.000 1.586 38 Y HN 0.687 nan 8.280 nan 0.000 0.673 39 N N 0.801 119.562 118.700 0.103 0.000 2.444 39 N HA 0.307 5.050 4.740 0.005 0.000 0.262 39 N C 1.000 176.552 175.510 0.071 0.000 0.974 39 N CA 0.313 53.419 53.050 0.092 0.000 0.933 39 N CB 1.230 39.744 38.487 0.045 0.000 1.137 39 N HN 0.236 nan 8.380 nan 0.000 0.498 40 T N 1.032 115.646 114.554 0.100 0.000 2.995 40 T HA -0.130 4.223 4.350 0.005 0.000 0.269 40 T C 1.337 176.082 174.700 0.075 0.000 1.091 40 T CA 0.893 63.040 62.100 0.078 0.000 1.128 40 T CB -0.107 68.830 68.868 0.116 0.000 0.891 40 T HN 0.693 nan 8.240 nan 0.000 0.492 41 R N 1.252 121.792 120.500 0.067 0.000 2.317 41 R HA 0.591 4.934 4.340 0.005 0.000 0.208 41 R C 0.813 177.155 176.300 0.070 0.000 0.914 41 R CA -0.027 56.115 56.100 0.071 0.000 1.060 41 R CB -0.230 30.101 30.300 0.052 0.000 1.015 41 R HN 0.310 nan 8.270 nan 0.000 0.498 42 A N 1.661 124.518 122.820 0.062 0.000 2.511 42 A HA 0.281 4.604 4.320 0.005 0.000 0.242 42 A C 0.145 177.755 177.584 0.043 0.000 1.069 42 A CA 0.565 52.631 52.037 0.048 0.000 0.763 42 A CB 0.188 19.215 19.000 0.045 0.000 1.001 42 A HN 0.564 nan 8.150 nan 0.000 0.498 43 T N -0.229 114.326 114.554 0.002 0.000 2.916 43 T HA 0.622 4.975 4.350 0.005 0.000 0.305 43 T C -0.951 173.717 174.700 -0.054 0.000 1.119 43 T CA -0.853 61.196 62.100 -0.086 0.000 1.008 43 T CB 1.552 70.340 68.868 -0.133 0.000 1.129 43 T HN 0.809 nan 8.240 nan 0.000 0.480 44 N N 0.879 119.527 118.700 -0.088 0.000 2.519 44 N HA 0.389 5.132 4.740 0.005 0.000 0.291 44 N C -1.958 173.557 175.510 0.008 0.000 1.107 44 N CA -0.708 52.336 53.050 -0.009 0.000 0.904 44 N CB 1.405 39.898 38.487 0.012 0.000 1.500 44 N HN 0.781 nan 8.380 nan 0.000 0.510 45 Y N 3.183 123.441 120.300 -0.070 0.000 2.313 45 Y HA 0.462 5.014 4.550 0.004 0.000 0.332 45 Y C -0.533 175.354 175.900 -0.021 0.000 1.071 45 Y CA -0.631 57.436 58.100 -0.055 0.000 1.169 45 Y CB 0.821 39.257 38.460 -0.040 0.000 1.192 45 Y HN 0.497 nan 8.280 nan 0.000 0.487 46 N N 5.924 124.258 118.700 -0.611 0.000 2.645 46 N HA 0.215 4.958 4.740 0.005 0.000 0.233 46 N C 0.551 175.596 175.510 -0.775 0.000 1.058 46 N CA 0.394 53.161 53.050 -0.473 0.000 0.942 46 N CB 1.498 39.836 38.487 -0.249 0.000 1.210 46 N HN 0.891 nan 8.380 nan 0.000 0.512 47 A N 1.982 124.433 122.820 -0.615 0.000 1.978 47 A HA -0.110 4.213 4.320 0.005 0.000 0.220 47 A C 2.117 179.577 177.584 -0.207 0.000 1.170 47 A CA 1.918 53.721 52.037 -0.389 0.000 0.636 47 A CB -0.649 18.333 19.000 -0.031 0.000 0.810 47 A HN 0.584 nan 8.150 nan 0.000 0.448 48 G N 0.154 108.852 108.800 -0.169 0.000 2.450 48 G HA2 -0.212 3.751 3.960 0.005 0.000 0.220 48 G HA3 -0.212 3.751 3.960 0.005 0.000 0.220 48 G C 1.002 175.848 174.900 -0.091 0.000 1.130 48 G CA 1.585 46.627 45.100 -0.096 0.000 0.760 48 G HN 0.730 nan 8.290 nan 0.000 0.557 49 D N -2.272 118.047 120.400 -0.134 0.000 2.539 49 D HA 0.050 4.693 4.640 0.005 0.000 0.232 49 D C 1.000 177.245 176.300 -0.092 0.000 1.256 49 D CA -0.510 53.436 54.000 -0.090 0.000 0.810 49 D CB -0.335 40.426 40.800 -0.065 0.000 1.090 49 D HN 0.238 nan 8.370 nan 0.000 0.519 50 R N -0.037 120.366 120.500 -0.161 0.000 3.770 50 R HA -0.142 4.201 4.340 0.005 0.000 0.305 50 R C -0.168 176.155 176.300 0.039 0.000 1.184 50 R CA 1.039 57.115 56.100 -0.040 0.000 0.823 50 R CB -2.785 27.573 30.300 0.098 0.000 1.285 50 R HN 0.504 nan 8.270 nan 0.000 0.499 51 S N -1.306 114.346 115.700 -0.080 0.000 2.718 51 S HA 0.746 5.219 4.470 0.005 0.000 0.300 51 S C 0.124 174.746 174.600 0.037 0.000 1.117 51 S CA -0.630 57.585 58.200 0.025 0.000 1.002 51 S CB 2.730 65.931 63.200 0.002 0.000 1.092 51 S HN 0.090 nan 8.310 nan 0.000 0.542 52 T N 1.523 116.155 114.554 0.129 0.000 2.893 52 T HA 0.506 4.859 4.350 0.005 0.000 0.291 52 T C -1.661 173.014 174.700 -0.041 0.000 1.028 52 T CA -0.735 61.373 62.100 0.012 0.000 0.995 52 T CB 1.348 70.142 68.868 -0.123 0.000 1.051 52 T HN 0.634 nan 8.240 nan 0.000 0.470 53 D N 1.690 122.005 120.400 -0.142 0.000 2.193 53 D HA 0.391 5.034 4.640 0.005 0.000 0.244 53 D C -0.928 175.271 176.300 -0.170 0.000 1.064 53 D CA -0.044 53.956 54.000 0.000 0.000 0.845 53 D CB 1.182 42.029 40.800 0.079 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.464 54 Y N 0.320 120.720 120.300 0.167 0.000 2.409 54 Y HA 0.497 5.051 4.550 0.006 0.000 0.343 54 Y C 1.160 177.148 175.900 0.148 0.000 0.973 54 Y CA -0.338 57.849 58.100 0.144 0.000 1.064 54 Y CB 2.189 40.730 38.460 0.135 0.000 1.207 54 Y HN 0.654 nan 8.280 nan 0.000 0.452 55 G N 1.964 110.916 108.800 0.255 0.000 2.693 55 G HA2 -0.307 3.656 3.960 0.005 0.000 0.226 55 G HA3 -0.307 3.656 3.960 0.005 0.000 0.226 55 G C 0.650 175.599 174.900 0.081 0.000 1.354 55 G CA -0.007 45.188 45.100 0.157 0.000 0.873 55 G HN 0.857 nan 8.290 nan 0.000 0.562 56 I N -0.822 119.711 120.570 -0.061 0.000 2.335 56 I HA -0.025 4.148 4.170 0.005 0.000 0.251 56 I C 1.992 177.950 176.117 -0.264 0.000 1.129 56 I CA 1.797 62.951 61.300 -0.243 0.000 1.402 56 I CB -0.143 37.567 38.000 -0.482 0.000 1.069 56 I HN 0.380 nan 8.210 nan 0.000 0.424 57 F N 0.446 120.468 119.950 0.120 0.000 2.695 57 F HA 0.206 4.736 4.527 0.006 0.000 0.303 57 F C 0.783 176.803 175.800 0.366 0.000 1.091 57 F CA -0.415 57.679 58.000 0.157 0.000 1.300 57 F CB -0.174 38.923 39.000 0.163 0.000 1.071 57 F HN -0.010 nan 8.300 nan 0.000 0.578 58 Q N 0.941 120.992 119.800 0.418 0.000 2.452 58 Q HA -0.214 4.129 4.340 0.005 0.000 0.318 58 Q C -0.172 176.090 176.000 0.436 0.000 1.386 58 Q CA 0.562 56.589 55.803 0.374 0.000 0.872 58 Q CB -2.020 26.903 28.738 0.308 0.000 1.151 58 Q HN 0.467 nan 8.270 nan 0.000 0.417 59 I N 1.234 122.069 120.570 0.442 0.000 2.556 59 I HA 0.037 4.210 4.170 0.005 0.000 0.284 59 I C 1.277 177.625 176.117 0.385 0.000 1.114 59 I CA 0.093 61.609 61.300 0.359 0.000 1.418 59 I CB 0.458 38.644 38.000 0.310 0.000 1.394 59 I HN 0.158 nan 8.210 nan 0.000 0.552 60 N N 4.071 122.997 118.700 0.376 0.000 2.499 60 N HA 0.024 4.767 4.740 0.005 0.000 0.281 60 N C 0.991 176.722 175.510 0.368 0.000 1.098 60 N CA -0.111 53.148 53.050 0.349 0.000 0.979 60 N CB 1.450 40.088 38.487 0.251 0.000 1.121 60 N HN 0.695 nan 8.380 nan 0.000 0.466 61 S N 3.418 119.304 115.700 0.309 0.000 2.474 61 S HA -0.122 4.351 4.470 0.005 0.000 0.235 61 S C 1.745 176.361 174.600 0.028 0.000 0.997 61 S CA 0.456 58.786 58.200 0.216 0.000 0.949 61 S CB -0.069 63.321 63.200 0.317 0.000 0.766 61 S HN 0.733 nan 8.310 nan 0.000 0.517 62 R N -0.105 120.359 120.500 -0.059 0.000 2.096 62 R HA -0.057 4.286 4.340 0.005 0.000 0.235 62 R C 1.063 176.970 176.300 -0.654 0.000 1.127 62 R CA 1.619 57.508 56.100 -0.351 0.000 0.968 62 R CB -0.177 29.881 30.300 -0.404 0.000 0.861 62 R HN 0.594 nan 8.270 nan 0.000 0.440 63 Y N -3.370 116.697 120.300 -0.389 0.000 2.423 63 Y HA 0.164 4.717 4.550 0.005 0.000 0.257 63 Y C 0.874 176.345 175.900 -0.715 0.000 1.087 63 Y CA -0.459 57.217 58.100 -0.708 0.000 1.258 63 Y CB 0.346 37.998 38.460 -1.348 0.000 1.237 63 Y HN 0.041 nan 8.280 nan 0.000 0.517 64 W N -0.611 120.746 121.300 0.096 0.000 2.907 64 W HA 0.305 4.968 4.660 0.005 0.000 0.271 64 W C 0.451 176.959 176.519 -0.018 0.000 1.253 64 W CA -0.077 57.283 57.345 0.026 0.000 1.501 64 W CB 0.486 29.967 29.460 0.035 0.000 1.047 64 W HN -0.018 nan 8.180 nan 0.000 0.610 65 c N -1.028 117.666 118.600 0.157 0.000 3.291 65 c HA 0.653 5.226 4.570 0.005 0.000 0.316 65 c C -0.741 173.346 174.090 -0.005 0.000 1.391 65 c CA -1.339 55.020 56.329 0.051 0.000 1.394 65 c CB 1.038 43.550 42.510 0.003 0.000 1.744 65 c HN 0.134 nan 8.230 nan 0.000 0.461 66 N N 0.719 119.401 118.700 -0.030 0.000 2.408 66 N HA 0.519 5.262 4.740 0.005 0.000 0.280 66 N C -0.046 175.432 175.510 -0.054 0.000 1.002 66 N CA -0.088 52.944 53.050 -0.030 0.000 0.907 66 N CB 1.115 39.594 38.487 -0.013 0.000 1.161 66 N HN 0.865 nan 8.380 nan 0.000 0.488 67 D N 2.049 122.436 120.400 -0.021 0.000 2.500 67 D HA 0.199 4.842 4.640 0.005 0.000 0.217 67 D C 1.229 177.546 176.300 0.029 0.000 1.159 67 D CA 0.323 54.325 54.000 0.003 0.000 0.828 67 D CB -0.311 40.537 40.800 0.080 0.000 1.039 67 D HN 0.683 nan 8.370 nan 0.000 0.512 68 G N 1.921 110.730 108.800 0.015 0.000 2.530 68 G HA2 -0.404 3.559 3.960 0.005 0.000 0.247 68 G HA3 -0.404 3.559 3.960 0.005 0.000 0.247 68 G C 0.478 175.392 174.900 0.024 0.000 1.067 68 G CA 0.871 45.979 45.100 0.013 0.000 0.650 68 G HN 0.704 nan 8.290 nan 0.000 0.531 69 K N 0.244 120.672 120.400 0.047 0.000 2.385 69 K HA 0.637 4.960 4.320 0.005 0.000 0.229 69 K C -0.980 175.672 176.600 0.088 0.000 1.089 69 K CA -0.208 56.115 56.287 0.060 0.000 1.060 69 K CB 0.615 33.150 32.500 0.059 0.000 1.698 69 K HN 0.106 nan 8.250 nan 0.000 0.469 70 T N 2.921 117.506 114.554 0.051 0.000 3.798 70 T HA 0.178 4.531 4.350 0.005 0.000 0.339 70 T C -2.094 172.600 174.700 -0.010 0.000 0.967 70 T CA -0.857 61.264 62.100 0.034 0.000 1.046 70 T CB 1.583 70.466 68.868 0.024 0.000 1.092 70 T HN 0.350 nan 8.240 nan 0.000 0.465 71 P HA 0.127 nan 4.420 nan 0.000 0.196 71 P C 1.153 178.421 177.300 -0.054 0.000 1.151 71 P CA 0.354 63.441 63.100 -0.022 0.000 0.857 71 P CB -0.514 31.184 31.700 -0.004 0.000 0.703 72 G N 0.852 109.619 108.800 -0.055 0.000 2.498 72 G HA2 0.256 4.219 3.960 0.005 0.000 0.295 72 G HA3 0.256 4.219 3.960 0.005 0.000 0.295 72 G C 0.262 175.087 174.900 -0.126 0.000 0.657 72 G CA 0.614 45.670 45.100 -0.073 0.000 1.702 72 G HN 0.732 nan 8.290 nan 0.000 0.369 73 A N 0.668 123.419 122.820 -0.114 0.000 2.573 73 A HA 0.751 5.074 4.320 0.005 0.000 0.310 73 A C 0.174 177.698 177.584 -0.099 0.000 1.142 73 A CA 0.243 52.189 52.037 -0.152 0.000 0.620 73 A CB 0.576 19.459 19.000 -0.194 0.000 1.382 73 A HN 1.065 nan 8.150 nan 0.000 0.545 74 C N -0.616 118.620 119.300 -0.106 0.000 4.531 74 C HA 0.240 4.703 4.460 0.005 0.000 0.337 74 C C -0.116 174.795 174.990 -0.132 0.000 2.494 74 C CA 0.194 59.110 59.018 -0.169 0.000 1.604 74 C CB -0.808 26.850 27.740 -0.137 0.000 1.914 74 C HN 0.923 nan 8.230 nan 0.000 0.441 75 N N 0.763 119.411 118.700 -0.088 0.000 2.700 75 N HA 0.459 5.202 4.740 0.005 0.000 0.242 75 N C 0.309 175.744 175.510 -0.124 0.000 1.541 75 N CA 0.604 53.623 53.050 -0.053 0.000 0.764 75 N CB 0.627 39.107 38.487 -0.011 0.000 1.319 75 N HN 0.281 nan 8.380 nan 0.000 0.518 76 A N -0.114 122.653 122.820 -0.088 0.000 2.067 76 A HA -0.026 4.298 4.320 0.005 0.000 0.219 76 A C 1.806 179.219 177.584 -0.284 0.000 1.158 76 A CA 1.034 53.000 52.037 -0.119 0.000 0.661 76 A CB -0.392 18.657 19.000 0.083 0.000 0.801 76 A HN 0.632 nan 8.150 nan 0.000 0.452 77 c N -1.586 116.966 118.600 -0.080 0.000 2.562 77 c HA 0.205 4.778 4.570 0.005 0.000 0.266 77 c C 0.619 174.636 174.090 -0.122 0.000 1.382 77 c CA 0.251 56.532 56.329 -0.079 0.000 1.742 77 c CB -1.943 40.609 42.510 0.070 0.000 1.812 77 c HN 0.829 nan 8.230 nan 0.000 0.559 78 H N -1.048 118.077 119.070 0.093 0.000 2.756 78 H HA -0.128 4.431 4.556 0.005 0.000 0.315 78 H C -0.524 174.827 175.328 0.039 0.000 1.210 78 H CA 0.338 56.419 56.048 0.054 0.000 1.150 78 H CB -1.934 27.855 29.762 0.045 0.000 1.463 78 H HN 0.452 nan 8.280 nan 0.000 0.427 79 L N -0.315 120.958 121.223 0.083 0.000 2.434 79 L HA 0.449 4.792 4.340 0.005 0.000 0.260 79 L C 0.286 177.159 176.870 0.006 0.000 0.983 79 L CA -0.985 53.884 54.840 0.048 0.000 0.820 79 L CB 2.174 44.255 42.059 0.037 0.000 1.361 79 L HN 0.222 nan 8.230 nan 0.000 0.410 80 S N -0.225 115.469 115.700 -0.010 0.000 2.564 80 S HA 0.073 4.546 4.470 0.005 0.000 0.278 80 S C 1.168 175.701 174.600 -0.113 0.000 1.333 80 S CA -0.645 57.526 58.200 -0.049 0.000 1.048 80 S CB 0.962 64.142 63.200 -0.034 0.000 0.900 80 S HN 0.719 nan 8.310 nan 0.000 0.505 81 c N 3.593 122.056 118.600 -0.229 0.000 2.410 81 c HA -0.051 4.522 4.570 0.005 0.000 0.281 81 c C 3.062 176.923 174.090 -0.381 0.000 1.318 81 c CA 1.080 57.105 56.329 -0.506 0.000 1.776 81 c CB -2.010 39.788 42.510 -1.187 0.000 1.942 81 c HN 1.009 nan 8.230 nan 0.000 0.508 82 S N 0.909 116.492 115.700 -0.195 0.000 2.402 82 S HA -0.176 4.297 4.470 0.005 0.000 0.233 82 S C 2.009 176.595 174.600 -0.024 0.000 1.030 82 S CA 1.542 59.703 58.200 -0.065 0.000 1.003 82 S CB -0.270 62.913 63.200 -0.027 0.000 0.813 82 S HN 0.668 nan 8.310 nan 0.000 0.477 83 A N 0.895 123.696 122.820 -0.033 0.000 2.070 83 A HA 0.130 4.453 4.320 0.005 0.000 0.220 83 A C 1.871 179.470 177.584 0.025 0.000 1.159 83 A CA 0.993 53.032 52.037 0.003 0.000 0.656 83 A CB -0.515 18.489 19.000 0.007 0.000 0.800 83 A HN 0.606 nan 8.150 nan 0.000 0.453 84 L N -0.834 120.404 121.223 0.024 0.000 2.627 84 L HA 0.153 4.496 4.340 0.005 0.000 0.233 84 L C 0.932 177.874 176.870 0.120 0.000 1.144 84 L CA 0.120 55.012 54.840 0.087 0.000 0.892 84 L CB -0.133 41.998 42.059 0.120 0.000 1.039 84 L HN 0.332 nan 8.230 nan 0.000 0.442 85 L N -1.046 120.236 121.223 0.098 0.000 2.959 85 L HA 0.220 4.563 4.340 0.005 0.000 0.259 85 L C 0.567 177.481 176.870 0.074 0.000 1.185 85 L CA -0.129 54.777 54.840 0.110 0.000 0.998 85 L CB 0.291 42.432 42.059 0.136 0.000 1.337 85 L HN 0.276 nan 8.230 nan 0.000 0.555 86 Q N 0.065 119.901 119.800 0.060 0.000 2.317 86 Q HA 0.046 4.389 4.340 0.005 0.000 0.229 86 Q C 0.175 176.206 176.000 0.053 0.000 0.984 86 Q CA -0.491 55.340 55.803 0.046 0.000 0.911 86 Q CB 1.323 30.084 28.738 0.038 0.000 1.217 86 Q HN 0.008 nan 8.270 nan 0.000 0.501 87 D N 0.254 120.675 120.400 0.035 0.000 2.178 87 D HA -0.100 4.543 4.640 0.005 0.000 0.202 87 D C 0.218 176.557 176.300 0.064 0.000 0.974 87 D CA 0.977 54.991 54.000 0.024 0.000 0.841 87 D CB -0.022 40.761 40.800 -0.028 0.000 0.953 87 D HN 0.319 nan 8.370 nan 0.000 0.478 88 N N 0.955 119.688 118.700 0.055 0.000 2.458 88 N HA 0.024 4.767 4.740 0.005 0.000 0.270 88 N C 0.654 176.212 175.510 0.080 0.000 1.102 88 N CA -0.186 52.907 53.050 0.071 0.000 0.967 88 N CB 0.605 39.116 38.487 0.039 0.000 1.078 88 N HN 0.114 nan 8.380 nan 0.000 0.471 89 I N 1.019 121.648 120.570 0.098 0.000 3.810 89 I HA 0.295 4.468 4.170 0.005 0.000 0.322 89 I C 1.348 177.476 176.117 0.019 0.000 1.288 89 I CA -0.294 61.032 61.300 0.044 0.000 1.143 89 I CB -0.022 37.961 38.000 -0.030 0.000 1.012 89 I HN 0.380 nan 8.210 nan 0.000 0.423 90 A N 1.985 124.815 122.820 0.016 0.000 1.892 90 A HA -0.227 4.096 4.320 0.005 0.000 0.218 90 A C 1.958 179.536 177.584 -0.009 0.000 1.188 90 A CA 2.320 54.352 52.037 -0.008 0.000 0.631 90 A CB -0.621 18.377 19.000 -0.004 0.000 0.822 90 A HN 0.511 nan 8.150 nan 0.000 0.447 91 D N -0.180 120.228 120.400 0.012 0.000 2.144 91 D HA -0.024 4.619 4.640 0.005 0.000 0.200 91 D C 2.265 178.584 176.300 0.032 0.000 0.978 91 D CA 1.425 55.436 54.000 0.018 0.000 0.833 91 D CB -0.436 40.381 40.800 0.028 0.000 0.961 91 D HN 0.433 nan 8.370 nan 0.000 0.470 92 A N 0.775 123.633 122.820 0.063 0.000 1.902 92 A HA -0.139 4.184 4.320 0.005 0.000 0.217 92 A C 2.560 180.228 177.584 0.139 0.000 1.181 92 A CA 1.178 53.301 52.037 0.143 0.000 0.623 92 A CB -0.747 18.354 19.000 0.169 0.000 0.818 92 A HN 0.138 nan 8.150 nan 0.000 0.443 93 V N -0.194 119.756 119.914 0.060 0.000 2.295 93 V HA -0.238 3.885 4.120 0.005 0.000 0.246 93 V C 3.071 179.024 176.094 -0.235 0.000 1.049 93 V CA 1.912 64.140 62.300 -0.121 0.000 1.024 93 V CB -1.200 30.530 31.823 -0.154 0.000 0.648 93 V HN 0.620 nan 8.190 nan 0.000 0.447 94 A N -1.226 121.506 122.820 -0.148 0.000 1.940 94 A HA -0.309 4.014 4.320 0.005 0.000 0.219 94 A C 2.412 179.916 177.584 -0.134 0.000 1.176 94 A CA 2.237 54.188 52.037 -0.143 0.000 0.631 94 A CB -1.154 17.806 19.000 -0.065 0.000 0.814 94 A HN 0.618 nan 8.150 nan 0.000 0.446 95 c N -1.000 117.547 118.600 -0.088 0.000 2.476 95 c HA 0.180 4.753 4.570 0.005 0.000 0.278 95 c C 3.196 177.172 174.090 -0.190 0.000 1.274 95 c CA 1.049 57.325 56.329 -0.088 0.000 1.713 95 c CB -1.301 41.208 42.510 -0.003 0.000 2.039 95 c HN 0.690 nan 8.230 nan 0.000 0.484 96 A N 0.407 123.108 122.820 -0.198 0.000 1.908 96 A HA -0.223 4.100 4.320 0.005 0.000 0.218 96 A C 2.188 179.649 177.584 -0.205 0.000 1.181 96 A CA 2.019 53.920 52.037 -0.227 0.000 0.627 96 A CB -0.629 17.955 19.000 -0.693 0.000 0.818 96 A HN 0.769 nan 8.150 nan 0.000 0.445 97 K N -1.027 119.158 120.400 -0.358 0.000 2.097 97 K HA -0.185 4.138 4.320 0.005 0.000 0.206 97 K C 2.319 178.889 176.600 -0.050 0.000 1.049 97 K CA 1.588 57.667 56.287 -0.346 0.000 0.933 97 K CB -0.137 31.948 32.500 -0.692 0.000 0.717 97 K HN 0.387 nan 8.250 nan 0.000 0.442 98 R N 1.263 121.696 120.500 -0.112 0.000 2.092 98 R HA -0.087 4.256 4.340 0.005 0.000 0.231 98 R C 1.840 178.018 176.300 -0.202 0.000 1.119 98 R CA 1.253 57.315 56.100 -0.063 0.000 0.970 98 R CB -0.691 29.582 30.300 -0.044 0.000 0.864 98 R HN -0.050 nan 8.270 nan 0.000 0.440 99 V N 0.775 120.388 119.914 -0.502 0.000 2.252 99 V HA -0.262 3.861 4.120 0.005 0.000 0.249 99 V C 2.268 178.194 176.094 -0.281 0.000 1.056 99 V CA 1.995 63.769 62.300 -0.877 0.000 1.022 99 V CB -0.700 30.519 31.823 -1.007 0.000 0.641 99 V HN 0.477 nan 8.190 nan 0.000 0.445 100 V N -1.363 118.536 119.914 -0.024 0.000 3.305 100 V HA -0.050 4.073 4.120 0.005 0.000 0.269 100 V C 2.176 178.316 176.094 0.076 0.000 1.157 100 V CA 1.273 63.624 62.300 0.085 0.000 1.157 100 V CB -1.052 30.909 31.823 0.231 0.000 0.772 100 V HN 0.443 nan 8.190 nan 0.000 0.498 101 R N 0.401 120.951 120.500 0.084 0.000 2.235 101 R HA 0.075 4.418 4.340 0.005 0.000 0.213 101 R C 0.299 176.634 176.300 0.059 0.000 1.059 101 R CA 0.576 56.723 56.100 0.079 0.000 0.997 101 R CB -0.185 30.178 30.300 0.105 0.000 0.884 101 R HN 0.525 nan 8.270 nan 0.000 0.462 102 D N 0.008 120.449 120.400 0.068 0.000 2.358 102 D HA 0.071 4.714 4.640 0.005 0.000 0.244 102 D C -1.450 174.859 176.300 0.016 0.000 1.163 102 D CA -1.985 52.055 54.000 0.066 0.000 0.945 102 D CB 0.756 41.637 40.800 0.136 0.000 1.152 102 D HN -0.221 nan 8.370 nan 0.000 0.451 103 P HA -0.167 nan 4.420 nan 0.000 0.216 103 P C 0.942 178.225 177.300 -0.028 0.000 1.153 103 P CA 1.455 64.545 63.100 -0.016 0.000 0.858 103 P CB 0.198 31.887 31.700 -0.017 0.000 0.789 104 Q N -0.979 118.801 119.800 -0.033 0.000 2.291 104 Q HA 0.008 4.351 4.340 0.005 0.000 0.206 104 Q C 1.512 177.468 176.000 -0.073 0.000 0.976 104 Q CA 0.866 56.642 55.803 -0.044 0.000 0.875 104 Q CB -0.628 28.082 28.738 -0.048 0.000 0.927 104 Q HN 0.262 nan 8.270 nan 0.000 0.450 105 G N 1.546 110.305 108.800 -0.069 0.000 2.574 105 G HA2 -0.385 3.578 3.960 0.005 0.000 0.286 105 G HA3 -0.385 3.578 3.960 0.005 0.000 0.286 105 G C 0.546 175.369 174.900 -0.128 0.000 1.212 105 G CA 0.224 45.266 45.100 -0.096 0.000 0.979 105 G HN 0.377 nan 8.290 nan 0.000 0.557 106 I N 1.452 121.848 120.570 -0.290 0.000 2.700 106 I HA -0.018 4.155 4.170 0.005 0.000 0.261 106 I C 2.625 178.542 176.117 -0.334 0.000 1.219 106 I CA 1.808 62.829 61.300 -0.465 0.000 1.463 106 I CB -0.149 37.144 38.000 -1.180 0.000 1.092 106 I HN 0.477 nan 8.210 nan 0.000 0.452 107 R N 0.247 120.603 120.500 -0.240 0.000 2.328 107 R HA -0.002 4.341 4.340 0.005 0.000 0.207 107 R C 2.185 178.519 176.300 0.056 0.000 1.056 107 R CA 0.728 56.833 56.100 0.007 0.000 1.016 107 R CB -0.350 29.973 30.300 0.040 0.000 0.872 107 R HN 0.443 nan 8.270 nan 0.000 0.471 108 A N 0.447 123.249 122.820 -0.031 0.000 2.070 108 A HA -0.119 4.204 4.320 0.005 0.000 0.220 108 A C 0.306 177.776 177.584 -0.190 0.000 1.159 108 A CA 0.580 52.500 52.037 -0.195 0.000 0.656 108 A CB -0.107 18.606 19.000 -0.479 0.000 0.800 108 A HN 0.287 nan 8.150 nan 0.000 0.453 109 W N 0.326 121.649 121.300 0.038 0.000 2.314 109 W HA 0.360 5.023 4.660 0.004 0.000 0.310 109 W C 1.305 177.918 176.519 0.157 0.000 1.075 109 W CA -0.238 57.174 57.345 0.111 0.000 1.253 109 W CB 1.249 30.784 29.460 0.126 0.000 1.238 109 W HN 0.134 nan 8.180 nan 0.000 0.440 110 V N 2.975 123.059 119.914 0.282 0.000 2.407 110 V HA -0.264 3.859 4.120 0.005 0.000 0.248 110 V C 1.936 178.151 176.094 0.201 0.000 1.055 110 V CA 2.630 65.051 62.300 0.200 0.000 1.049 110 V CB -0.737 31.157 31.823 0.118 0.000 0.662 110 V HN 0.559 nan 8.190 nan 0.000 0.455 111 A N -0.552 122.410 122.820 0.237 0.000 1.948 111 A HA -0.268 4.055 4.320 0.005 0.000 0.220 111 A C 1.938 179.594 177.584 0.120 0.000 1.177 111 A CA 2.136 54.268 52.037 0.159 0.000 0.636 111 A CB -1.259 17.879 19.000 0.231 0.000 0.815 111 A HN 0.945 nan 8.150 nan 0.000 0.449 112 W N 0.543 121.887 121.300 0.073 0.000 2.381 112 W HA -0.135 4.528 4.660 0.005 0.000 0.301 112 W C 2.376 178.880 176.519 -0.025 0.000 1.205 112 W CA 1.798 59.145 57.345 0.005 0.000 1.285 112 W CB -0.123 29.346 29.460 0.015 0.000 1.133 112 W HN 0.251 nan 8.180 nan 0.000 0.521 113 R N 0.042 120.660 120.500 0.197 0.000 2.080 113 R HA -0.201 4.142 4.340 0.005 0.000 0.236 113 R C 1.949 178.122 176.300 -0.212 0.000 1.137 113 R CA 1.852 57.942 56.100 -0.017 0.000 0.943 113 R CB -0.962 29.422 30.300 0.139 0.000 0.846 113 R HN 0.209 nan 8.270 nan 0.000 0.431 114 N N 0.269 118.875 118.700 -0.157 0.000 2.084 114 N HA -0.117 4.626 4.740 0.005 0.000 0.190 114 N C 1.543 176.849 175.510 -0.340 0.000 1.030 114 N CA 1.258 54.179 53.050 -0.214 0.000 0.849 114 N CB -0.041 38.340 38.487 -0.177 0.000 1.012 114 N HN 0.183 nan 8.380 nan 0.000 0.423 115 R N -1.016 119.217 120.500 -0.445 0.000 2.365 115 R HA 0.304 4.647 4.340 0.005 0.000 0.223 115 R C 0.997 177.022 176.300 -0.458 0.000 0.899 115 R CA 0.106 55.842 56.100 -0.605 0.000 1.059 115 R CB 0.205 29.796 30.300 -1.182 0.000 1.086 115 R HN 0.289 nan 8.270 nan 0.000 0.522 116 c N -0.338 117.931 118.600 -0.552 0.000 2.683 116 c HA 0.170 4.743 4.570 0.005 0.000 0.491 116 c C 1.230 174.853 174.090 -0.778 0.000 1.342 116 c CA -0.395 55.583 56.329 -0.585 0.000 2.476 116 c CB 0.102 42.188 42.510 -0.707 0.000 3.150 116 c HN 0.376 nan 8.230 nan 0.000 0.551 117 Q N 2.140 121.184 119.800 -1.260 0.000 2.283 117 Q HA -0.015 4.328 4.340 0.005 0.000 0.301 117 Q C -0.148 175.588 176.000 -0.439 0.000 1.063 117 Q CA 0.962 56.136 55.803 -1.049 0.000 0.952 117 Q CB -0.118 28.005 28.738 -1.025 0.000 1.166 117 Q HN 0.667 nan 8.270 nan 0.000 0.381 118 N N 1.942 120.493 118.700 -0.247 0.000 2.735 118 N HA -0.237 4.506 4.740 0.005 0.000 0.248 118 N C -1.147 174.298 175.510 -0.108 0.000 1.083 118 N CA 0.700 53.676 53.050 -0.124 0.000 0.703 118 N CB -0.388 38.036 38.487 -0.105 0.000 1.005 118 N HN 0.548 nan 8.380 nan 0.000 0.550 119 R N -0.080 120.357 120.500 -0.106 0.000 2.912 119 R HA 0.311 4.654 4.340 0.005 0.000 0.262 119 R C -0.896 175.404 176.300 -0.001 0.000 1.057 119 R CA -0.909 55.157 56.100 -0.056 0.000 0.981 119 R CB 0.910 31.176 30.300 -0.057 0.000 1.201 119 R HN -0.013 nan 8.270 nan 0.000 0.484 120 D N 1.692 122.101 120.400 0.014 0.000 2.374 120 D HA 0.062 4.705 4.640 0.005 0.000 0.240 120 D C 0.852 177.192 176.300 0.066 0.000 1.229 120 D CA -0.226 53.789 54.000 0.026 0.000 0.895 120 D CB 1.119 41.920 40.800 0.002 0.000 1.046 120 D HN 0.374 nan 8.370 nan 0.000 0.498 121 V N 1.951 121.941 119.914 0.127 0.000 3.647 121 V HA 0.177 4.300 4.120 0.005 0.000 0.279 121 V C 1.893 178.116 176.094 0.215 0.000 1.314 121 V CA 0.091 62.568 62.300 0.296 0.000 1.125 121 V CB -0.512 31.506 31.823 0.326 0.000 0.907 121 V HN 0.302 nan 8.190 nan 0.000 0.434 122 R N 1.895 122.445 120.500 0.084 0.000 2.127 122 R HA -0.177 4.166 4.340 0.005 0.000 0.238 122 R C 2.444 178.741 176.300 -0.004 0.000 1.134 122 R CA 1.981 58.114 56.100 0.054 0.000 0.975 122 R CB -0.456 29.862 30.300 0.030 0.000 0.865 122 R HN 0.860 nan 8.270 nan 0.000 0.447 123 Q N -0.114 119.607 119.800 -0.131 0.000 2.248 123 Q HA -0.228 4.115 4.340 0.005 0.000 0.208 123 Q C 1.135 177.006 176.000 -0.216 0.000 0.984 123 Q CA 1.642 57.311 55.803 -0.223 0.000 0.875 123 Q CB -0.505 28.015 28.738 -0.363 0.000 0.910 123 Q HN 0.443 nan 8.270 nan 0.000 0.433 124 Y N 1.397 121.741 120.300 0.073 0.000 2.352 124 Y HA -0.100 4.452 4.550 0.004 0.000 0.292 124 Y C 2.391 178.325 175.900 0.056 0.000 1.136 124 Y CA 1.243 59.393 58.100 0.084 0.000 1.227 124 Y CB -0.005 38.528 38.460 0.122 0.000 0.991 124 Y HN 0.234 nan 8.280 nan 0.000 0.545 125 V N -2.633 117.374 119.914 0.155 0.000 3.643 125 V HA 0.113 4.236 4.120 0.005 0.000 0.280 125 V C 0.762 176.886 176.094 0.051 0.000 1.351 125 V CA -0.292 62.065 62.300 0.097 0.000 1.073 125 V CB -0.369 31.515 31.823 0.103 0.000 0.863 125 V HN 0.235 nan 8.190 nan 0.000 0.436 126 Q N 2.210 122.029 119.800 0.031 0.000 2.286 126 Q HA 0.240 4.583 4.340 0.005 0.000 0.290 126 Q C 1.121 177.128 176.000 0.012 0.000 1.049 126 Q CA 1.410 57.221 55.803 0.013 0.000 0.923 126 Q CB 0.562 29.297 28.738 -0.004 0.000 1.183 126 Q HN 1.205 nan 8.270 nan 0.000 0.383 127 G N 3.326 112.133 108.800 0.011 0.000 2.168 127 G HA2 -0.293 3.670 3.960 0.005 0.000 0.257 127 G HA3 -0.293 3.670 3.960 0.005 0.000 0.257 127 G C 0.540 175.445 174.900 0.009 0.000 0.997 127 G CA 0.263 45.368 45.100 0.008 0.000 0.708 127 G HN 0.722 nan 8.290 nan 0.000 0.520 128 c N -0.140 118.467 118.600 0.013 0.000 2.696 128 c HA 0.555 5.128 4.570 0.005 0.000 0.264 128 c C 2.257 176.353 174.090 0.010 0.000 1.288 128 c CA 0.524 56.859 56.329 0.010 0.000 1.717 128 c CB -0.780 41.736 42.510 0.010 0.000 1.893 128 c HN 2.067 nan 8.230 nan 0.000 0.577 129 G N 1.465 110.272 108.800 0.013 0.000 2.182 129 G HA2 -0.147 3.816 3.960 0.005 0.000 0.248 129 G HA3 -0.147 3.816 3.960 0.005 0.000 0.248 129 G C -0.011 174.898 174.900 0.015 0.000 1.042 129 G CA 0.546 45.654 45.100 0.012 0.000 0.775 129 G HN 0.885 nan 8.290 nan 0.000 0.501 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556