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 2xbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 1 K CB 0.000 32.398 32.500 -0.169 0.000 1.064 2 V N 5.253 125.167 119.914 -0.000 0.000 2.318 2 V HA 0.402 4.520 4.120 -0.004 0.000 0.271 2 V C -0.262 175.870 176.094 0.064 0.000 1.030 2 V CA -0.489 61.873 62.300 0.104 0.000 0.844 2 V CB 0.083 31.968 31.823 0.102 0.000 1.015 2 V HN 0.544 nan 8.190 nan 0.000 0.460 3 F N 2.680 122.661 119.950 0.052 0.000 2.418 3 F HA 0.546 5.069 4.527 -0.007 0.000 0.341 3 F C 1.357 177.117 175.800 -0.067 0.000 1.120 3 F CA 0.497 58.466 58.000 -0.051 0.000 1.232 3 F CB 0.781 39.680 39.000 -0.169 0.000 1.175 3 F HN 0.551 nan 8.300 nan 0.000 0.569 4 G N 1.869 110.723 108.800 0.090 0.000 2.572 4 G HA2 0.170 4.128 3.960 -0.004 0.000 0.261 4 G HA3 0.170 4.128 3.960 -0.004 0.000 0.261 4 G C 0.835 175.621 174.900 -0.191 0.000 1.197 4 G CA -0.551 44.563 45.100 0.023 0.000 0.870 4 G HN 0.780 nan 8.290 nan 0.000 0.548 5 R N -0.185 120.210 120.500 -0.175 0.000 2.082 5 R HA -0.140 4.198 4.340 -0.004 0.000 0.234 5 R C 2.414 178.622 176.300 -0.154 0.000 1.136 5 R CA 2.229 58.168 56.100 -0.268 0.000 0.935 5 R CB -0.671 29.717 30.300 0.146 0.000 0.842 5 R HN 0.547 nan 8.270 nan 0.000 0.430 6 c N 0.500 119.081 118.600 -0.031 0.000 2.435 6 c HA -0.010 4.557 4.570 -0.004 0.000 0.279 6 c C 2.503 176.588 174.090 -0.008 0.000 1.321 6 c CA 0.541 56.866 56.329 -0.007 0.000 1.752 6 c CB -0.775 41.745 42.510 0.017 0.000 1.959 6 c HN 0.643 nan 8.230 nan 0.000 0.500 7 E N 0.633 120.843 120.200 0.016 0.000 2.058 7 E HA -0.250 4.097 4.350 -0.004 0.000 0.194 7 E C 2.026 178.702 176.600 0.128 0.000 0.997 7 E CA 1.174 57.636 56.400 0.103 0.000 0.801 7 E CB -0.161 29.633 29.700 0.156 0.000 0.746 7 E HN 0.505 nan 8.360 nan 0.000 0.450 8 L N 0.632 121.831 121.223 -0.039 0.000 2.093 8 L HA -0.022 4.316 4.340 -0.004 0.000 0.208 8 L C 2.205 178.912 176.870 -0.272 0.000 1.085 8 L CA 1.944 56.535 54.840 -0.415 0.000 0.755 8 L CB -0.651 40.989 42.059 -0.699 0.000 0.904 8 L HN 0.156 nan 8.230 nan 0.000 0.435 9 A N -0.328 122.397 122.820 -0.159 0.000 1.883 9 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 9 A C 2.469 180.025 177.584 -0.047 0.000 1.186 9 A CA 2.003 53.998 52.037 -0.071 0.000 0.624 9 A CB -1.226 17.771 19.000 -0.005 0.000 0.822 9 A HN 0.550 nan 8.150 nan 0.000 0.444 10 A N -0.248 122.558 122.820 -0.023 0.000 1.902 10 A HA 0.138 4.456 4.320 -0.004 0.000 0.217 10 A C 2.517 180.102 177.584 0.002 0.000 1.181 10 A CA 2.240 54.276 52.037 -0.001 0.000 0.623 10 A CB -1.047 17.965 19.000 0.021 0.000 0.818 10 A HN 1.116 nan 8.150 nan 0.000 0.443 11 A N -0.760 122.069 122.820 0.014 0.000 1.933 11 A HA -0.092 4.226 4.320 -0.004 0.000 0.218 11 A C 2.252 179.882 177.584 0.075 0.000 1.175 11 A CA 1.773 53.855 52.037 0.076 0.000 0.628 11 A CB -0.510 18.522 19.000 0.053 0.000 0.814 11 A HN 0.537 nan 8.150 nan 0.000 0.444 12 M N -0.939 118.608 119.600 -0.088 0.000 2.132 12 M HA -0.130 4.348 4.480 -0.004 0.000 0.263 12 M C 2.272 178.516 176.300 -0.094 0.000 1.065 12 M CA 1.952 57.165 55.300 -0.146 0.000 1.122 12 M CB -0.250 32.222 32.600 -0.213 0.000 1.365 12 M HN 0.477 nan 8.290 nan 0.000 0.411 13 K N 0.358 120.723 120.400 -0.057 0.000 2.026 13 K HA -0.213 4.105 4.320 -0.004 0.000 0.208 13 K C 2.083 178.646 176.600 -0.062 0.000 1.048 13 K CA 1.445 57.706 56.287 -0.044 0.000 0.929 13 K CB -0.033 32.456 32.500 -0.019 0.000 0.713 13 K HN -0.052 nan 8.250 nan 0.000 0.439 14 R N 0.363 120.817 120.500 -0.077 0.000 2.170 14 R HA -0.131 4.206 4.340 -0.004 0.000 0.242 14 R C 0.708 176.801 176.300 -0.345 0.000 1.145 14 R CA 1.831 57.816 56.100 -0.192 0.000 0.984 14 R CB -0.346 29.823 30.300 -0.220 0.000 0.869 14 R HN 0.441 nan 8.270 nan 0.000 0.455 15 H N -2.113 116.887 119.070 -0.115 0.000 2.505 15 H HA 0.349 4.903 4.556 -0.004 0.000 0.286 15 H C 0.710 175.934 175.328 -0.174 0.000 1.072 15 H CA 0.444 56.407 56.048 -0.142 0.000 1.141 15 H CB 0.845 30.502 29.762 -0.174 0.000 1.550 15 H HN 0.354 nan 8.280 nan 0.000 0.547 16 G N 0.757 109.514 108.800 -0.072 0.000 2.143 16 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.248 16 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.248 16 G C 0.920 175.760 174.900 -0.099 0.000 0.991 16 G CA 0.512 45.578 45.100 -0.057 0.000 0.689 16 G HN 0.370 nan 8.290 nan 0.000 0.522 17 L N 1.539 122.625 121.223 -0.228 0.000 2.270 17 L HA 0.247 4.585 4.340 -0.004 0.000 0.210 17 L C 1.394 178.148 176.870 -0.194 0.000 1.104 17 L CA 1.230 55.798 54.840 -0.453 0.000 0.804 17 L CB -0.200 41.346 42.059 -0.855 0.000 0.937 17 L HN 0.481 nan 8.230 nan 0.000 0.450 18 D N -0.767 119.612 120.400 -0.035 0.000 2.401 18 D HA -0.048 4.589 4.640 -0.004 0.000 0.254 18 D C 0.390 176.795 176.300 0.175 0.000 1.192 18 D CA 0.128 54.199 54.000 0.118 0.000 0.885 18 D CB 0.376 41.226 40.800 0.083 0.000 1.147 18 D HN 0.113 nan 8.370 nan 0.000 0.478 19 N N 0.614 119.479 118.700 0.275 0.000 2.878 19 N HA -0.257 4.481 4.740 -0.004 0.000 0.247 19 N C -1.017 174.642 175.510 0.248 0.000 1.021 19 N CA 0.277 53.465 53.050 0.230 0.000 0.873 19 N CB -2.072 36.483 38.487 0.113 0.000 1.128 19 N HN 0.655 nan 8.380 nan 0.000 0.571 20 Y N 2.009 122.451 120.300 0.236 0.000 2.632 20 Y HA 0.140 4.690 4.550 -0.001 0.000 0.329 20 Y C 1.341 177.444 175.900 0.339 0.000 1.174 20 Y CA 0.606 58.823 58.100 0.195 0.000 1.469 20 Y CB 0.413 38.902 38.460 0.049 0.000 1.242 20 Y HN 0.129 nan 8.280 nan 0.000 0.540 21 R N 3.739 124.047 120.500 -0.320 0.000 3.875 21 R HA -0.219 4.119 4.340 -0.004 0.000 0.321 21 R C 0.979 177.283 176.300 0.007 0.000 1.196 21 R CA 1.040 57.099 56.100 -0.067 0.000 0.868 21 R CB -2.100 28.305 30.300 0.175 0.000 1.333 21 R HN 1.443 nan 8.270 nan 0.000 0.522 22 G N -1.237 107.547 108.800 -0.026 0.000 2.159 22 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.256 22 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.256 22 G C -0.234 174.542 174.900 -0.207 0.000 0.977 22 G CA 0.473 45.492 45.100 -0.136 0.000 0.652 22 G HN 0.360 nan 8.290 nan 0.000 0.531 23 Y N 2.385 122.744 120.300 0.098 0.000 2.404 23 Y HA 0.525 5.074 4.550 -0.003 0.000 0.344 23 Y C 1.262 177.257 175.900 0.159 0.000 0.970 23 Y CA -0.213 57.892 58.100 0.008 0.000 1.180 23 Y CB 1.143 39.418 38.460 -0.308 0.000 1.138 23 Y HN 0.388 nan 8.280 nan 0.000 0.510 24 S N 2.389 118.213 115.700 0.206 0.000 2.580 24 S HA -0.045 4.423 4.470 -0.004 0.000 0.266 24 S C 1.165 175.951 174.600 0.311 0.000 1.354 24 S CA -0.686 57.647 58.200 0.221 0.000 1.008 24 S CB 0.684 63.975 63.200 0.151 0.000 0.898 24 S HN 0.754 nan 8.310 nan 0.000 0.555 25 L N 2.541 123.935 121.223 0.286 0.000 2.079 25 L HA 0.091 4.428 4.340 -0.004 0.000 0.210 25 L C 2.432 179.456 176.870 0.257 0.000 1.081 25 L CA 2.391 57.410 54.840 0.298 0.000 0.752 25 L CB -1.543 40.621 42.059 0.176 0.000 0.896 25 L HN 1.009 nan 8.230 nan 0.000 0.433 26 G N -0.982 107.954 108.800 0.225 0.000 2.422 26 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.218 26 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.218 26 G C 1.506 176.529 174.900 0.206 0.000 1.146 26 G CA 0.734 45.992 45.100 0.263 0.000 0.769 26 G HN 0.458 nan 8.290 nan 0.000 0.547 27 N N 0.202 118.994 118.700 0.154 0.000 2.120 27 N HA -0.118 4.619 4.740 -0.004 0.000 0.188 27 N C 1.995 177.412 175.510 -0.156 0.000 1.024 27 N CA 1.233 54.331 53.050 0.081 0.000 0.852 27 N CB -0.281 38.207 38.487 0.001 0.000 1.003 27 N HN 0.580 nan 8.380 nan 0.000 0.424 28 W N 1.138 122.396 121.300 -0.070 0.000 2.381 28 W HA -0.035 4.624 4.660 -0.001 0.000 0.301 28 W C 2.380 178.765 176.519 -0.223 0.000 1.205 28 W CA 0.097 57.301 57.345 -0.234 0.000 1.285 28 W CB -0.719 28.608 29.460 -0.221 0.000 1.133 28 W HN -0.193 nan 8.180 nan 0.000 0.521 29 V N -0.380 119.577 119.914 0.072 0.000 2.343 29 V HA -0.345 3.773 4.120 -0.004 0.000 0.247 29 V C 2.220 178.147 176.094 -0.279 0.000 1.051 29 V CA 1.745 64.035 62.300 -0.017 0.000 1.036 29 V CB -1.233 30.642 31.823 0.087 0.000 0.654 29 V HN 0.430 nan 8.190 nan 0.000 0.451 30 c N 0.397 118.684 118.600 -0.523 0.000 2.413 30 c HA -0.169 4.399 4.570 -0.004 0.000 0.276 30 c C 3.108 176.897 174.090 -0.503 0.000 1.236 30 c CA 1.058 56.800 56.329 -0.978 0.000 1.735 30 c CB -1.243 40.930 42.510 -0.561 0.000 2.031 30 c HN 0.594 nan 8.230 nan 0.000 0.474 31 A N 0.352 123.056 122.820 -0.192 0.000 1.883 31 A HA 0.034 4.352 4.320 -0.004 0.000 0.217 31 A C 2.488 179.955 177.584 -0.194 0.000 1.186 31 A CA 2.504 54.462 52.037 -0.131 0.000 0.624 31 A CB -1.264 17.533 19.000 -0.338 0.000 0.822 31 A HN 0.899 nan 8.150 nan 0.000 0.444 32 A N -0.187 122.517 122.820 -0.194 0.000 1.933 32 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 32 A C 2.051 179.489 177.584 -0.242 0.000 1.175 32 A CA 2.436 54.410 52.037 -0.105 0.000 0.628 32 A CB -0.438 18.584 19.000 0.038 0.000 0.814 32 A HN 0.498 nan 8.150 nan 0.000 0.444 33 K N -0.505 119.547 120.400 -0.579 0.000 2.020 33 K HA -0.148 4.170 4.320 -0.004 0.000 0.212 33 K C 1.267 177.368 176.600 -0.832 0.000 1.050 33 K CA 2.051 57.590 56.287 -1.248 0.000 0.929 33 K CB -0.645 30.771 32.500 -1.806 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.443 34 F N 1.017 120.765 119.950 -0.338 0.000 2.615 34 F HA 0.142 4.667 4.527 -0.004 0.000 0.297 34 F C 2.047 177.787 175.800 -0.101 0.000 1.124 34 F CA 0.486 58.374 58.000 -0.187 0.000 1.451 34 F CB -0.067 38.849 39.000 -0.140 0.000 1.103 34 F HN 0.086 nan 8.300 nan 0.000 0.569 35 E N -0.245 119.981 120.200 0.044 0.000 2.076 35 E HA -0.054 4.293 4.350 -0.004 0.000 0.190 35 E C 1.898 178.520 176.600 0.038 0.000 0.979 35 E CA 1.591 58.037 56.400 0.077 0.000 0.807 35 E CB -0.256 29.502 29.700 0.098 0.000 0.761 35 E HN 0.398 nan 8.360 nan 0.000 0.454 36 S N -0.810 114.875 115.700 -0.024 0.000 2.787 36 S HA 0.104 4.572 4.470 -0.004 0.000 0.255 36 S C 0.481 175.051 174.600 -0.050 0.000 1.051 36 S CA 0.087 58.286 58.200 -0.003 0.000 1.124 36 S CB 0.228 63.454 63.200 0.042 0.000 1.104 36 S HN 0.047 nan 8.310 nan 0.000 0.623 37 N N 1.314 119.895 118.700 -0.198 0.000 2.725 37 N HA -0.228 4.510 4.740 -0.004 0.000 0.249 37 N C -0.492 174.910 175.510 -0.180 0.000 1.103 37 N CA 0.951 53.801 53.050 -0.333 0.000 0.707 37 N CB -2.294 36.104 38.487 -0.148 0.000 1.043 37 N HN 0.608 nan 8.380 nan 0.000 0.553 38 F N -3.855 116.080 119.950 -0.026 0.000 2.926 38 F HA -0.251 4.273 4.527 -0.005 0.000 0.288 38 F C 0.723 176.595 175.800 0.120 0.000 0.756 38 F CA 0.569 58.588 58.000 0.032 0.000 1.292 38 F CB -2.143 36.902 39.000 0.074 0.000 1.482 38 F HN 0.386 nan 8.300 nan 0.000 0.400 39 N N 0.957 119.793 118.700 0.227 0.000 2.457 39 N HA 0.277 5.015 4.740 -0.004 0.000 0.250 39 N C 1.207 176.817 175.510 0.166 0.000 0.982 39 N CA 0.596 53.755 53.050 0.182 0.000 0.941 39 N CB 1.235 39.788 38.487 0.110 0.000 1.120 39 N HN 0.224 nan 8.380 nan 0.000 0.505 40 T N 0.838 115.511 114.554 0.199 0.000 2.897 40 T HA -0.158 4.190 4.350 -0.004 0.000 0.271 40 T C 0.988 175.762 174.700 0.122 0.000 1.084 40 T CA 1.277 63.474 62.100 0.162 0.000 1.123 40 T CB -0.070 68.911 68.868 0.189 0.000 0.865 40 T HN 0.582 nan 8.240 nan 0.000 0.496 41 Q N 0.763 120.625 119.800 0.105 0.000 2.360 41 Q HA 0.450 4.788 4.340 -0.004 0.000 0.202 41 Q C 0.887 176.935 176.000 0.080 0.000 0.915 41 Q CA -0.104 55.752 55.803 0.090 0.000 0.943 41 Q CB 0.111 28.891 28.738 0.070 0.000 1.064 41 Q HN 0.709 nan 8.270 nan 0.000 0.511 42 A N 1.961 124.825 122.820 0.075 0.000 2.546 42 A HA 0.219 4.537 4.320 -0.004 0.000 0.243 42 A C 0.436 178.029 177.584 0.015 0.000 1.063 42 A CA 0.380 52.444 52.037 0.045 0.000 0.757 42 A CB 0.022 19.051 19.000 0.047 0.000 0.991 42 A HN 0.236 nan 8.150 nan 0.000 0.503 43 T N 0.615 115.148 114.554 -0.035 0.000 2.900 43 T HA 0.723 5.070 4.350 -0.004 0.000 0.295 43 T C -0.898 173.722 174.700 -0.134 0.000 1.044 43 T CA -1.091 60.912 62.100 -0.161 0.000 0.995 43 T CB 1.610 70.365 68.868 -0.189 0.000 1.072 43 T HN 0.574 nan 8.240 nan 0.000 0.473 44 N N 0.883 119.474 118.700 -0.181 0.000 2.369 44 N HA 0.383 5.121 4.740 -0.004 0.000 0.287 44 N C -1.408 174.030 175.510 -0.119 0.000 1.067 44 N CA -0.736 52.251 53.050 -0.106 0.000 0.888 44 N CB 2.924 41.382 38.487 -0.049 0.000 1.616 44 N HN 0.600 nan 8.380 nan 0.000 0.482 45 R N 1.222 121.673 120.500 -0.081 0.000 2.297 45 R HA 0.320 4.657 4.340 -0.004 0.000 0.308 45 R C -0.428 175.853 176.300 -0.032 0.000 1.029 45 R CA -0.212 55.850 56.100 -0.062 0.000 0.929 45 R CB 0.194 30.468 30.300 -0.044 0.000 1.046 45 R HN 0.542 nan 8.270 nan 0.000 0.461 46 N N 0.332 119.019 118.700 -0.022 0.000 2.493 46 N HA 0.066 4.803 4.740 -0.004 0.000 0.275 46 N C 0.779 176.285 175.510 -0.006 0.000 1.186 46 N CA 0.060 53.107 53.050 -0.005 0.000 0.978 46 N CB 1.131 39.622 38.487 0.007 0.000 1.184 46 N HN 0.742 nan 8.380 nan 0.000 0.487 47 T N -2.287 112.267 114.554 -0.002 0.000 2.778 47 T HA -0.243 4.104 4.350 -0.004 0.000 0.269 47 T C 1.135 175.831 174.700 -0.007 0.000 1.050 47 T CA 1.583 63.681 62.100 -0.003 0.000 1.137 47 T CB -0.372 68.496 68.868 0.001 0.000 0.860 47 T HN 0.713 nan 8.240 nan 0.000 0.468 48 D N 1.034 121.429 120.400 -0.009 0.000 2.349 48 D HA 0.217 4.855 4.640 -0.004 0.000 0.224 48 D C 1.689 177.974 176.300 -0.026 0.000 1.029 48 D CA 0.726 54.715 54.000 -0.018 0.000 0.879 48 D CB -0.714 40.073 40.800 -0.021 0.000 0.906 48 D HN 0.683 nan 8.370 nan 0.000 0.528 49 G N -0.008 108.780 108.800 -0.020 0.000 2.213 49 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.236 49 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.236 49 G C 0.494 175.385 174.900 -0.014 0.000 0.991 49 G CA 0.380 45.469 45.100 -0.018 0.000 0.629 49 G HN 0.801 nan 8.290 nan 0.000 0.517 50 S N -0.304 115.385 115.700 -0.018 0.000 2.617 50 S HA 0.704 5.172 4.470 -0.004 0.000 0.259 50 S C 0.093 174.700 174.600 0.012 0.000 1.301 50 S CA 0.811 59.012 58.200 0.002 0.000 0.984 50 S CB 1.817 65.012 63.200 -0.009 0.000 0.954 50 S HN 0.732 nan 8.310 nan 0.000 0.572 51 T N 0.925 115.509 114.554 0.050 0.000 2.900 51 T HA 0.509 4.857 4.350 -0.004 0.000 0.295 51 T C -1.639 173.010 174.700 -0.086 0.000 1.044 51 T CA -0.678 61.360 62.100 -0.104 0.000 0.995 51 T CB 1.519 70.251 68.868 -0.227 0.000 1.072 51 T HN 0.616 nan 8.240 nan 0.000 0.473 52 D N 1.126 121.407 120.400 -0.198 0.000 2.168 52 D HA 0.486 5.124 4.640 -0.004 0.000 0.246 52 D C -1.083 175.072 176.300 -0.241 0.000 1.050 52 D CA -0.021 53.948 54.000 -0.052 0.000 0.857 52 D CB 1.026 41.843 40.800 0.028 0.000 1.169 52 D HN 0.396 nan 8.370 nan 0.000 0.453 53 Y N 0.445 120.806 120.300 0.102 0.000 2.391 53 Y HA 0.538 5.093 4.550 0.009 0.000 0.341 53 Y C 1.030 176.983 175.900 0.088 0.000 0.965 53 Y CA -0.406 57.745 58.100 0.085 0.000 1.067 53 Y CB 2.177 40.683 38.460 0.077 0.000 1.199 53 Y HN 0.633 nan 8.280 nan 0.000 0.450 54 G N 1.634 110.556 108.800 0.203 0.000 2.698 54 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.225 54 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.225 54 G C 0.694 175.662 174.900 0.114 0.000 1.345 54 G CA -0.237 44.954 45.100 0.152 0.000 0.871 54 G HN 1.054 nan 8.290 nan 0.000 0.540 55 I N -2.018 118.600 120.570 0.080 0.000 2.454 55 I HA 0.133 4.301 4.170 -0.004 0.000 0.254 55 I C 2.003 178.139 176.117 0.031 0.000 1.156 55 I CA 1.700 63.029 61.300 0.048 0.000 1.433 55 I CB -0.286 37.701 38.000 -0.021 0.000 1.082 55 I HN 0.284 nan 8.210 nan 0.000 0.432 56 L N 0.804 122.065 121.223 0.063 0.000 2.857 56 L HA 0.251 4.588 4.340 -0.004 0.000 0.249 56 L C 0.087 177.153 176.870 0.327 0.000 1.172 56 L CA -0.132 54.771 54.840 0.106 0.000 0.980 56 L CB 0.058 42.141 42.059 0.041 0.000 1.299 56 L HN 0.222 nan 8.230 nan 0.000 0.535 57 Q N 0.933 120.873 119.800 0.233 0.000 2.452 57 Q HA -0.184 4.154 4.340 -0.004 0.000 0.318 57 Q C -0.152 176.013 176.000 0.276 0.000 1.386 57 Q CA 0.957 56.897 55.803 0.229 0.000 0.872 57 Q CB -1.703 27.155 28.738 0.200 0.000 1.151 57 Q HN 0.500 nan 8.270 nan 0.000 0.417 58 I N 1.062 121.806 120.570 0.290 0.000 2.529 58 I HA 0.061 4.229 4.170 -0.004 0.000 0.284 58 I C 1.108 177.440 176.117 0.357 0.000 1.082 58 I CA -0.150 61.313 61.300 0.272 0.000 1.406 58 I CB 0.592 38.725 38.000 0.222 0.000 1.405 58 I HN 0.083 nan 8.210 nan 0.000 0.548 59 N N 3.482 122.429 118.700 0.411 0.000 2.455 59 N HA 0.069 4.806 4.740 -0.004 0.000 0.280 59 N C 0.835 176.554 175.510 0.348 0.000 1.055 59 N CA -0.219 53.049 53.050 0.363 0.000 0.961 59 N CB 1.478 40.151 38.487 0.309 0.000 1.121 59 N HN 0.614 nan 8.380 nan 0.000 0.476 60 S N 2.943 118.809 115.700 0.278 0.000 2.507 60 S HA -0.105 4.362 4.470 -0.004 0.000 0.235 60 S C 1.687 176.263 174.600 -0.040 0.000 0.988 60 S CA 0.346 58.639 58.200 0.155 0.000 0.944 60 S CB 0.022 63.345 63.200 0.206 0.000 0.762 60 S HN 0.612 nan 8.310 nan 0.000 0.526 61 R N 0.483 120.917 120.500 -0.110 0.000 2.096 61 R HA 0.034 4.372 4.340 -0.004 0.000 0.235 61 R C 1.120 176.948 176.300 -0.786 0.000 1.127 61 R CA 1.715 57.555 56.100 -0.433 0.000 0.968 61 R CB -0.566 29.509 30.300 -0.374 0.000 0.861 61 R HN 0.662 nan 8.270 nan 0.000 0.440 62 W N -3.343 117.741 121.300 -0.359 0.000 3.283 62 W HA 0.251 4.906 4.660 -0.007 0.000 0.235 62 W C 1.266 177.352 176.519 -0.721 0.000 1.123 62 W CA -0.567 56.317 57.345 -0.768 0.000 1.534 62 W CB -0.087 28.444 29.460 -1.547 0.000 0.839 62 W HN -0.022 nan 8.180 nan 0.000 0.734 63 W N -0.320 121.100 121.300 0.201 0.000 2.842 63 W HA 0.250 4.903 4.660 -0.011 0.000 0.267 63 W C 0.733 177.287 176.519 0.059 0.000 1.219 63 W CA 0.031 57.454 57.345 0.130 0.000 1.458 63 W CB 0.024 29.548 29.460 0.107 0.000 1.006 63 W HN -0.317 nan 8.180 nan 0.000 0.603 64 c N -0.651 118.068 118.600 0.199 0.000 3.080 64 c HA 0.675 5.243 4.570 -0.004 0.000 0.307 64 c C -0.598 173.486 174.090 -0.010 0.000 1.311 64 c CA -1.322 55.050 56.329 0.071 0.000 1.533 64 c CB 0.962 43.480 42.510 0.013 0.000 1.970 64 c HN 0.156 nan 8.230 nan 0.000 0.467 65 N N 0.754 119.424 118.700 -0.050 0.000 2.419 65 N HA 0.491 5.229 4.740 -0.004 0.000 0.277 65 N C 0.032 175.481 175.510 -0.102 0.000 1.006 65 N CA -0.055 52.958 53.050 -0.061 0.000 0.923 65 N CB 1.102 39.562 38.487 -0.045 0.000 1.140 65 N HN 0.869 nan 8.380 nan 0.000 0.488 66 D N 1.992 122.350 120.400 -0.071 0.000 2.500 66 D HA 0.196 4.833 4.640 -0.004 0.000 0.217 66 D C 1.097 177.392 176.300 -0.008 0.000 1.159 66 D CA 0.231 54.201 54.000 -0.050 0.000 0.828 66 D CB -0.350 40.466 40.800 0.027 0.000 1.039 66 D HN 0.702 nan 8.370 nan 0.000 0.512 67 G N 2.092 110.880 108.800 -0.020 0.000 2.189 67 G HA2 -0.400 3.557 3.960 -0.004 0.000 0.267 67 G HA3 -0.400 3.557 3.960 -0.004 0.000 0.267 67 G C 0.949 175.844 174.900 -0.008 0.000 0.975 67 G CA 0.628 45.719 45.100 -0.015 0.000 0.644 67 G HN 0.660 nan 8.290 nan 0.000 0.537 68 R N -0.961 119.541 120.500 0.003 0.000 2.616 68 R HA 0.427 4.765 4.340 -0.004 0.000 0.427 68 R C -0.354 175.942 176.300 -0.008 0.000 1.030 68 R CA 0.260 56.362 56.100 0.003 0.000 1.133 68 R CB 0.103 30.416 30.300 0.021 0.000 1.444 68 R HN 0.148 nan 8.270 nan 0.000 0.578 69 T N 3.033 117.571 114.554 -0.026 0.000 3.155 69 T HA 0.341 4.688 4.350 -0.004 0.000 0.384 69 T C -2.640 172.007 174.700 -0.087 0.000 1.351 69 T CA -1.548 60.522 62.100 -0.051 0.000 1.198 69 T CB 1.584 70.418 68.868 -0.056 0.000 1.106 69 T HN 0.003 nan 8.240 nan 0.000 0.564 70 P HA 0.267 nan 4.420 nan 0.000 0.265 70 P C 1.164 178.391 177.300 -0.121 0.000 1.193 70 P CA 0.997 64.047 63.100 -0.083 0.000 0.765 70 P CB 0.451 32.112 31.700 -0.065 0.000 0.823 71 G N 1.618 110.341 108.800 -0.129 0.000 2.195 71 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.246 71 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.246 71 G C 0.446 175.198 174.900 -0.246 0.000 0.984 71 G CA 0.293 45.298 45.100 -0.159 0.000 0.633 71 G HN 0.808 nan 8.290 nan 0.000 0.525 72 S N 0.190 115.734 115.700 -0.261 0.000 2.624 72 S HA 0.822 5.290 4.470 -0.004 0.000 0.263 72 S C 0.669 175.077 174.600 -0.320 0.000 1.287 72 S CA -0.352 57.618 58.200 -0.383 0.000 0.990 72 S CB 1.778 64.798 63.200 -0.300 0.000 0.950 72 S HN 0.521 nan 8.310 nan 0.000 0.561 73 R N 0.485 120.760 120.500 -0.374 0.000 2.944 73 R HA 0.489 4.826 4.340 -0.004 0.000 0.233 73 R C -0.675 175.553 176.300 -0.120 0.000 1.346 73 R CA -0.820 55.171 56.100 -0.181 0.000 1.082 73 R CB -0.027 30.232 30.300 -0.067 0.000 1.434 73 R HN 0.793 nan 8.270 nan 0.000 0.510 74 N N 0.772 119.447 118.700 -0.042 0.000 2.687 74 N HA 0.161 4.899 4.740 -0.004 0.000 0.275 74 N C 0.128 175.676 175.510 0.063 0.000 1.789 74 N CA 0.010 53.067 53.050 0.013 0.000 0.806 74 N CB 0.059 38.546 38.487 0.000 0.000 1.256 74 N HN 0.500 nan 8.380 nan 0.000 0.500 75 L N -0.649 120.630 121.223 0.093 0.000 2.291 75 L HA 0.015 4.352 4.340 -0.004 0.000 0.214 75 L C 1.410 178.427 176.870 0.246 0.000 1.120 75 L CA 0.753 55.684 54.840 0.152 0.000 0.799 75 L CB -0.087 42.021 42.059 0.083 0.000 0.925 75 L HN 0.432 nan 8.230 nan 0.000 0.446 76 c N 0.052 118.827 118.600 0.291 0.000 2.576 76 c HA 0.100 4.667 4.570 -0.004 0.000 0.267 76 c C 0.941 175.096 174.090 0.108 0.000 1.364 76 c CA -0.620 55.828 56.329 0.199 0.000 1.723 76 c CB -1.483 41.141 42.510 0.189 0.000 1.778 76 c HN 0.616 nan 8.230 nan 0.000 0.572 77 N N 1.609 120.363 118.700 0.089 0.000 2.714 77 N HA -0.180 4.558 4.740 -0.004 0.000 0.253 77 N C -0.570 174.958 175.510 0.029 0.000 1.024 77 N CA 1.513 54.592 53.050 0.048 0.000 0.726 77 N CB -1.455 37.057 38.487 0.042 0.000 0.908 77 N HN 0.762 nan 8.380 nan 0.000 0.542 78 I N -4.362 116.223 120.570 0.024 0.000 2.913 78 I HA 0.639 4.806 4.170 -0.004 0.000 0.302 78 I C -2.751 173.349 176.117 -0.027 0.000 1.246 78 I CA -2.425 58.875 61.300 -0.001 0.000 1.010 78 I CB 2.775 40.775 38.000 -0.000 0.000 1.259 78 I HN -0.308 nan 8.210 nan 0.000 0.434 79 P HA 0.164 nan 4.420 nan 0.000 0.271 79 P C 0.496 177.704 177.300 -0.152 0.000 1.216 79 P CA -0.199 62.848 63.100 -0.088 0.000 0.771 79 P CB 1.052 32.710 31.700 -0.069 0.000 0.864 80 c N 1.644 120.073 118.600 -0.284 0.000 2.411 80 c HA -0.140 4.428 4.570 -0.004 0.000 0.279 80 c C 2.910 176.733 174.090 -0.446 0.000 1.288 80 c CA 1.777 57.766 56.329 -0.567 0.000 1.764 80 c CB -1.857 39.859 42.510 -1.323 0.000 1.974 80 c HN 0.713 nan 8.230 nan 0.000 0.498 81 S N 2.032 117.574 115.700 -0.263 0.000 2.400 81 S HA -0.150 4.318 4.470 -0.004 0.000 0.232 81 S C 1.940 176.515 174.600 -0.042 0.000 1.025 81 S CA 1.408 59.554 58.200 -0.091 0.000 0.993 81 S CB -0.552 62.623 63.200 -0.042 0.000 0.808 81 S HN 0.656 nan 8.310 nan 0.000 0.478 82 A N 1.728 124.513 122.820 -0.058 0.000 2.070 82 A HA 0.178 4.496 4.320 -0.004 0.000 0.220 82 A C 2.134 179.712 177.584 -0.012 0.000 1.159 82 A CA 1.140 53.160 52.037 -0.028 0.000 0.656 82 A CB -0.740 18.241 19.000 -0.031 0.000 0.800 82 A HN 0.607 nan 8.150 nan 0.000 0.453 83 L N -0.873 120.345 121.223 -0.008 0.000 2.599 83 L HA 0.088 4.426 4.340 -0.004 0.000 0.230 83 L C 1.256 178.173 176.870 0.077 0.000 1.141 83 L CA 0.263 55.123 54.840 0.034 0.000 0.877 83 L CB -0.246 41.854 42.059 0.067 0.000 1.009 83 L HN 0.376 nan 8.230 nan 0.000 0.447 84 L N -0.821 120.449 121.223 0.077 0.000 2.640 84 L HA 0.131 4.469 4.340 -0.004 0.000 0.230 84 L C 1.234 178.148 176.870 0.074 0.000 1.123 84 L CA -0.239 54.661 54.840 0.100 0.000 0.900 84 L CB 0.080 42.210 42.059 0.119 0.000 1.146 84 L HN 0.199 nan 8.230 nan 0.000 0.484 85 S N -0.719 115.013 115.700 0.052 0.000 2.584 85 S HA 0.035 4.503 4.470 -0.004 0.000 0.270 85 S C 1.445 176.085 174.600 0.067 0.000 1.346 85 S CA -0.069 58.157 58.200 0.044 0.000 1.018 85 S CB 1.348 64.562 63.200 0.023 0.000 0.899 85 S HN 0.319 nan 8.310 nan 0.000 0.542 86 S N -0.168 115.566 115.700 0.056 0.000 2.402 86 S HA -0.111 4.356 4.470 -0.004 0.000 0.229 86 S C 0.549 175.222 174.600 0.122 0.000 1.021 86 S CA 0.779 59.021 58.200 0.070 0.000 0.974 86 S CB -0.612 62.588 63.200 -0.000 0.000 0.800 86 S HN 0.860 nan 8.310 nan 0.000 0.484 87 D N 1.887 122.331 120.400 0.073 0.000 2.317 87 D HA 0.148 4.785 4.640 -0.004 0.000 0.252 87 D C 1.053 177.341 176.300 -0.020 0.000 1.174 87 D CA -0.382 53.652 54.000 0.057 0.000 0.866 87 D CB 0.915 41.737 40.800 0.036 0.000 1.127 87 D HN 0.489 nan 8.370 nan 0.000 0.467 88 I N 0.979 121.480 120.570 -0.115 0.000 3.684 88 I HA -0.013 4.155 4.170 -0.004 0.000 0.304 88 I C 1.345 177.226 176.117 -0.393 0.000 1.278 88 I CA -0.278 60.876 61.300 -0.244 0.000 1.272 88 I CB -0.117 37.684 38.000 -0.332 0.000 1.029 88 I HN 0.105 nan 8.210 nan 0.000 0.458 89 T N 2.013 116.317 114.554 -0.417 0.000 2.624 89 T HA -0.251 4.097 4.350 -0.004 0.000 0.268 89 T C 2.132 176.715 174.700 -0.196 0.000 1.041 89 T CA 2.277 64.177 62.100 -0.332 0.000 1.159 89 T CB -0.285 68.520 68.868 -0.105 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.434 90 A N 0.930 123.674 122.820 -0.125 0.000 1.930 90 A HA -0.048 4.270 4.320 -0.004 0.000 0.217 90 A C 2.630 180.157 177.584 -0.095 0.000 1.175 90 A CA 1.840 53.827 52.037 -0.083 0.000 0.627 90 A CB -0.772 18.200 19.000 -0.047 0.000 0.815 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 S N -0.521 115.114 115.700 -0.109 0.000 2.383 91 S HA -0.106 4.362 4.470 -0.004 0.000 0.227 91 S C 1.886 176.381 174.600 -0.176 0.000 1.026 91 S CA 1.349 59.489 58.200 -0.100 0.000 0.981 91 S CB -0.330 62.817 63.200 -0.087 0.000 0.818 91 S HN 0.342 nan 8.310 nan 0.000 0.472 92 V N 2.785 122.539 119.914 -0.266 0.000 2.358 92 V HA -0.149 3.969 4.120 -0.004 0.000 0.246 92 V C 2.094 177.991 176.094 -0.328 0.000 1.047 92 V CA 1.520 63.605 62.300 -0.359 0.000 1.035 92 V CB -0.770 30.817 31.823 -0.392 0.000 0.658 92 V HN 0.404 nan 8.190 nan 0.000 0.452 93 N N -0.563 117.998 118.700 -0.231 0.000 2.149 93 N HA -0.184 4.553 4.740 -0.004 0.000 0.188 93 N C 1.826 177.239 175.510 -0.161 0.000 1.019 93 N CA 1.773 54.712 53.050 -0.186 0.000 0.857 93 N CB -0.849 37.574 38.487 -0.107 0.000 0.997 93 N HN 0.560 nan 8.380 nan 0.000 0.426 94 c N 0.653 119.177 118.600 -0.126 0.000 2.466 94 c HA 0.219 4.787 4.570 -0.004 0.000 0.278 94 c C 2.715 176.699 174.090 -0.176 0.000 1.288 94 c CA 0.824 57.090 56.329 -0.104 0.000 1.722 94 c CB -1.216 41.272 42.510 -0.037 0.000 2.017 94 c HN 0.462 nan 8.230 nan 0.000 0.488 95 A N 0.379 123.120 122.820 -0.133 0.000 1.940 95 A HA -0.202 4.116 4.320 -0.004 0.000 0.219 95 A C 2.192 179.735 177.584 -0.069 0.000 1.176 95 A CA 1.855 53.897 52.037 0.008 0.000 0.631 95 A CB -0.584 18.373 19.000 -0.071 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.514 119.702 120.400 -0.306 0.000 2.097 96 K HA -0.168 4.150 4.320 -0.004 0.000 0.206 96 K C 2.196 178.766 176.600 -0.050 0.000 1.049 96 K CA 1.681 57.728 56.287 -0.400 0.000 0.933 96 K CB -0.129 31.931 32.500 -0.733 0.000 0.717 96 K HN 0.526 nan 8.250 nan 0.000 0.442 97 K N 1.208 121.547 120.400 -0.103 0.000 2.057 97 K HA -0.085 4.232 4.320 -0.004 0.000 0.206 97 K C 1.988 178.475 176.600 -0.189 0.000 1.050 97 K CA 1.035 57.288 56.287 -0.056 0.000 0.935 97 K CB 0.001 32.494 32.500 -0.012 0.000 0.715 97 K HN 0.027 nan 8.250 nan 0.000 0.439 98 I N 0.327 120.602 120.570 -0.491 0.000 2.179 98 I HA -0.245 3.923 4.170 -0.004 0.000 0.242 98 I C 2.224 178.169 176.117 -0.286 0.000 1.088 98 I CA 0.919 61.744 61.300 -0.792 0.000 1.357 98 I CB -0.185 37.132 38.000 -1.138 0.000 1.051 98 I HN 0.051 nan 8.210 nan 0.000 0.409 99 V N -0.158 119.774 119.914 0.030 0.000 3.141 99 V HA -0.137 3.981 4.120 -0.004 0.000 0.265 99 V C 1.983 178.174 176.094 0.162 0.000 1.126 99 V CA 1.705 64.109 62.300 0.173 0.000 1.141 99 V CB -0.095 31.995 31.823 0.446 0.000 0.743 99 V HN 0.354 nan 8.190 nan 0.000 0.492 100 S N -0.540 115.249 115.700 0.148 0.000 2.575 100 S HA -0.018 4.450 4.470 -0.004 0.000 0.215 100 S C 1.348 175.992 174.600 0.075 0.000 0.966 100 S CA 0.645 58.925 58.200 0.134 0.000 0.911 100 S CB -0.028 63.272 63.200 0.167 0.000 0.780 100 S HN 0.745 nan 8.310 nan 0.000 0.514 101 D N 0.786 121.212 120.400 0.043 0.000 2.347 101 D HA 0.129 4.766 4.640 -0.004 0.000 0.215 101 D C 1.449 177.760 176.300 0.018 0.000 0.976 101 D CA 1.090 55.120 54.000 0.049 0.000 0.884 101 D CB 0.009 40.870 40.800 0.102 0.000 0.915 101 D HN 0.433 nan 8.370 nan 0.000 0.526 102 G N -0.418 108.394 108.800 0.019 0.000 2.901 102 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.194 102 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.194 102 G C 0.755 175.669 174.900 0.024 0.000 1.020 102 G CA -0.168 44.942 45.100 0.017 0.000 0.787 102 G HN 0.183 nan 8.290 nan 0.000 0.477 103 N N 1.730 120.438 118.700 0.012 0.000 2.238 103 N HA 0.397 5.135 4.740 -0.004 0.000 0.222 103 N C 1.464 176.996 175.510 0.037 0.000 1.133 103 N CA 1.225 54.292 53.050 0.029 0.000 0.854 103 N CB 0.999 39.496 38.487 0.016 0.000 1.041 103 N HN 1.163 nan 8.380 nan 0.000 0.510 104 G N 1.917 110.742 108.800 0.042 0.000 2.582 104 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.288 104 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.288 104 G C 0.811 175.581 174.900 -0.218 0.000 1.247 104 G CA 0.357 45.477 45.100 0.033 0.000 0.972 104 G HN 0.275 nan 8.290 nan 0.000 0.557 105 M N 1.683 120.863 119.600 -0.699 0.000 2.659 105 M HA 0.036 4.514 4.480 -0.004 0.000 0.243 105 M C 2.018 178.136 176.300 -0.302 0.000 1.111 105 M CA 0.493 55.229 55.300 -0.939 0.000 1.070 105 M CB -0.371 30.709 32.600 -2.533 0.000 1.525 105 M HN 0.483 nan 8.290 nan 0.000 0.517 106 N N 1.135 119.837 118.700 0.004 0.000 2.443 106 N HA -0.098 4.640 4.740 -0.004 0.000 0.184 106 N C 1.706 177.283 175.510 0.111 0.000 1.037 106 N CA 1.164 54.367 53.050 0.254 0.000 0.896 106 N CB -0.067 38.558 38.487 0.230 0.000 0.959 106 N HN 0.366 nan 8.380 nan 0.000 0.442 107 A N 0.917 123.693 122.820 -0.072 0.000 1.986 107 A HA -0.148 4.170 4.320 -0.004 0.000 0.220 107 A C 0.762 178.169 177.584 -0.296 0.000 1.171 107 A CA 0.785 52.655 52.037 -0.279 0.000 0.640 107 A CB -0.374 18.245 19.000 -0.634 0.000 0.811 107 A HN 0.334 nan 8.150 nan 0.000 0.451 108 W N 0.469 121.774 121.300 0.007 0.000 2.367 108 W HA 0.374 5.030 4.660 -0.008 0.000 0.329 108 W C 0.778 177.384 176.519 0.146 0.000 1.066 108 W CA -0.872 56.513 57.345 0.067 0.000 1.435 108 W CB 0.671 30.147 29.460 0.027 0.000 1.296 108 W HN 0.031 nan 8.180 nan 0.000 0.401 109 V N 3.867 123.924 119.914 0.239 0.000 2.282 109 V HA -0.367 3.751 4.120 -0.004 0.000 0.249 109 V C 2.345 178.547 176.094 0.180 0.000 1.057 109 V CA 2.794 65.200 62.300 0.176 0.000 1.032 109 V CB -1.092 30.796 31.823 0.109 0.000 0.645 109 V HN 0.677 nan 8.190 nan 0.000 0.447 110 A N -1.206 121.737 122.820 0.204 0.000 1.933 110 A HA -0.280 4.038 4.320 -0.004 0.000 0.218 110 A C 1.934 179.612 177.584 0.157 0.000 1.175 110 A CA 1.874 53.995 52.037 0.141 0.000 0.628 110 A CB -0.890 18.210 19.000 0.167 0.000 0.814 110 A HN 0.766 nan 8.150 nan 0.000 0.444 111 W N 0.691 122.044 121.300 0.089 0.000 2.335 111 W HA -0.224 4.435 4.660 -0.002 0.000 0.311 111 W C 2.417 178.952 176.519 0.026 0.000 1.213 111 W CA 2.218 59.581 57.345 0.029 0.000 1.274 111 W CB -0.199 29.242 29.460 -0.030 0.000 1.148 111 W HN 0.307 nan 8.180 nan 0.000 0.498 112 R N 0.244 120.852 120.500 0.180 0.000 2.081 112 R HA -0.188 4.149 4.340 -0.004 0.000 0.235 112 R C 1.842 178.017 176.300 -0.208 0.000 1.131 112 R CA 2.012 58.061 56.100 -0.085 0.000 0.960 112 R CB -0.658 29.730 30.300 0.147 0.000 0.856 112 R HN 0.146 nan 8.270 nan 0.000 0.436 113 N N 0.009 118.643 118.700 -0.110 0.000 2.409 113 N HA -0.043 4.695 4.740 -0.004 0.000 0.179 113 N C 1.010 176.398 175.510 -0.203 0.000 1.032 113 N CA 0.956 53.927 53.050 -0.132 0.000 0.898 113 N CB 0.222 38.659 38.487 -0.085 0.000 0.971 113 N HN 0.325 nan 8.380 nan 0.000 0.441 114 R N -1.788 118.561 120.500 -0.250 0.000 2.513 114 R HA 0.319 4.657 4.340 -0.004 0.000 0.245 114 R C 1.026 177.205 176.300 -0.202 0.000 0.908 114 R CA 0.049 55.959 56.100 -0.316 0.000 1.023 114 R CB 0.516 30.438 30.300 -0.630 0.000 1.338 114 R HN 0.128 nan 8.270 nan 0.000 0.575 115 c N 0.527 118.937 118.600 -0.317 0.000 2.426 115 c HA 0.188 4.756 4.570 -0.004 0.000 0.436 115 c C 0.991 174.766 174.090 -0.525 0.000 1.380 115 c CA -0.467 55.673 56.329 -0.316 0.000 2.446 115 c CB 0.085 42.390 42.510 -0.341 0.000 2.794 115 c HN 0.262 nan 8.230 nan 0.000 0.559 116 K N 1.213 120.959 120.400 -1.090 0.000 2.504 116 K HA 0.277 4.595 4.320 -0.004 0.000 0.278 116 K C 1.192 177.566 176.600 -0.378 0.000 1.025 116 K CA 1.323 57.018 56.287 -0.987 0.000 1.093 116 K CB -0.196 31.583 32.500 -1.202 0.000 0.873 116 K HN 0.676 nan 8.250 nan 0.000 0.483 117 G N 2.380 111.072 108.800 -0.179 0.000 2.234 117 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.260 117 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.260 117 G C 0.295 175.172 174.900 -0.038 0.000 0.987 117 G CA 0.724 45.779 45.100 -0.076 0.000 0.625 117 G HN 0.888 nan 8.290 nan 0.000 0.532 118 T N -1.754 112.778 114.554 -0.036 0.000 2.810 118 T HA 0.494 4.841 4.350 -0.004 0.000 0.277 118 T C 0.192 174.932 174.700 0.066 0.000 0.973 118 T CA 0.438 62.551 62.100 0.020 0.000 0.949 118 T CB 1.599 70.498 68.868 0.051 0.000 1.075 118 T HN 0.142 nan 8.240 nan 0.000 0.537 119 D N 0.986 121.429 120.400 0.071 0.000 2.600 119 D HA 0.093 4.731 4.640 -0.004 0.000 0.226 119 D C 1.547 177.923 176.300 0.127 0.000 1.119 119 D CA -0.355 53.686 54.000 0.069 0.000 1.051 119 D CB -0.580 40.233 40.800 0.021 0.000 1.106 119 D HN 0.511 nan 8.370 nan 0.000 0.491 120 V N 0.856 120.892 119.914 0.202 0.000 2.913 120 V HA -0.132 3.985 4.120 -0.004 0.000 0.260 120 V C 1.971 178.254 176.094 0.314 0.000 1.098 120 V CA 0.905 63.427 62.300 0.370 0.000 1.121 120 V CB -0.391 31.628 31.823 0.327 0.000 0.714 120 V HN 0.381 nan 8.190 nan 0.000 0.487 121 Q N 1.204 121.106 119.800 0.169 0.000 2.291 121 Q HA -0.119 4.219 4.340 -0.004 0.000 0.206 121 Q C 2.174 178.216 176.000 0.070 0.000 0.976 121 Q CA 1.768 57.646 55.803 0.125 0.000 0.875 121 Q CB -0.279 28.506 28.738 0.079 0.000 0.927 121 Q HN 0.756 nan 8.270 nan 0.000 0.450 122 A N -0.374 122.439 122.820 -0.012 0.000 2.024 122 A HA -0.182 4.136 4.320 -0.004 0.000 0.220 122 A C 1.589 179.035 177.584 -0.229 0.000 1.164 122 A CA 1.176 53.110 52.037 -0.171 0.000 0.643 122 A CB -1.127 17.690 19.000 -0.305 0.000 0.806 122 A HN 0.564 nan 8.150 nan 0.000 0.451 123 W N 0.077 121.414 121.300 0.062 0.000 2.595 123 W HA 0.066 4.725 4.660 -0.002 0.000 0.257 123 W C 1.658 178.209 176.519 0.055 0.000 1.267 123 W CA 0.874 58.261 57.345 0.070 0.000 1.300 123 W CB -0.132 29.380 29.460 0.088 0.000 1.120 123 W HN 0.499 nan 8.180 nan 0.000 0.618 124 I N -1.940 118.751 120.570 0.203 0.000 4.025 124 I HA 0.344 4.512 4.170 -0.004 0.000 0.336 124 I C 0.942 177.099 176.117 0.067 0.000 1.390 124 I CA -0.622 60.757 61.300 0.132 0.000 1.099 124 I CB -0.362 37.714 38.000 0.127 0.000 1.049 124 I HN -0.313 nan 8.210 nan 0.000 0.394 125 R N 2.057 122.577 120.500 0.033 0.000 2.570 125 R HA 0.309 4.647 4.340 -0.004 0.000 0.277 125 R C 1.352 177.657 176.300 0.008 0.000 1.039 125 R CA 1.535 57.639 56.100 0.006 0.000 1.065 125 R CB 0.374 30.655 30.300 -0.031 0.000 0.964 125 R HN 0.564 nan 8.270 nan 0.000 0.428 126 G N 2.598 111.403 108.800 0.009 0.000 2.234 126 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.260 126 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.260 126 G C 0.090 175.000 174.900 0.015 0.000 0.987 126 G CA 0.195 45.300 45.100 0.009 0.000 0.625 126 G HN 0.687 nan 8.290 nan 0.000 0.532 127 c N 1.223 119.837 118.600 0.023 0.000 2.593 127 c HA 0.566 5.133 4.570 -0.004 0.000 0.409 127 c C 1.251 175.353 174.090 0.020 0.000 1.304 127 c CA -0.558 55.785 56.329 0.024 0.000 2.007 127 c CB 0.661 43.191 42.510 0.033 0.000 2.614 127 c HN 0.532 nan 8.230 nan 0.000 0.585 128 R N 3.120 123.629 120.500 0.016 0.000 2.248 128 R HA 0.533 4.871 4.340 -0.004 0.000 0.337 128 R C -0.822 175.486 176.300 0.013 0.000 1.106 128 R CA -0.043 56.064 56.100 0.013 0.000 0.959 128 R CB -0.094 30.212 30.300 0.010 0.000 1.075 128 R HN 0.732 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502