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 2lyz_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 0.000 176.615 176.600 0.025 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 2 V N 4.730 124.639 119.914 -0.009 0.000 2.313 2 V HA 0.410 4.523 4.120 -0.013 0.000 0.278 2 V C -0.334 175.787 176.094 0.045 0.000 1.017 2 V CA -0.615 61.739 62.300 0.090 0.000 0.823 2 V CB 0.338 32.209 31.823 0.079 0.000 1.010 2 V HN 0.571 nan 8.190 nan 0.000 0.443 3 F N 2.419 122.397 119.950 0.046 0.000 2.444 3 F HA 0.533 5.062 4.527 0.002 0.000 0.331 3 F C 1.338 177.075 175.800 -0.105 0.000 1.167 3 F CA 0.665 58.627 58.000 -0.063 0.000 1.262 3 F CB 0.772 39.672 39.000 -0.167 0.000 1.196 3 F HN 0.518 nan 8.300 nan 0.000 0.583 4 G N 1.636 110.458 108.800 0.038 0.000 2.400 4 G HA2 0.279 4.232 3.960 -0.013 0.000 0.301 4 G HA3 0.279 4.232 3.960 -0.013 0.000 0.301 4 G C 0.635 175.386 174.900 -0.249 0.000 1.154 4 G CA -0.597 44.485 45.100 -0.030 0.000 0.852 4 G HN 0.772 nan 8.290 nan 0.000 0.511 5 R N 0.790 121.148 120.500 -0.236 0.000 2.206 5 R HA -0.248 4.085 4.340 -0.013 0.000 0.240 5 R C 2.475 178.674 176.300 -0.169 0.000 1.117 5 R CA 2.676 58.631 56.100 -0.241 0.000 0.915 5 R CB -0.844 29.532 30.300 0.128 0.000 0.888 5 R HN 0.581 nan 8.270 nan 0.000 0.432 6 c N 0.269 118.842 118.600 -0.044 0.000 2.388 6 c HA -0.139 4.423 4.570 -0.013 0.000 0.277 6 c C 2.623 176.698 174.090 -0.025 0.000 1.210 6 c CA 1.346 57.666 56.329 -0.015 0.000 1.743 6 c CB -1.060 41.459 42.510 0.015 0.000 2.047 6 c HN 0.680 nan 8.230 nan 0.000 0.458 7 E N -0.150 120.049 120.200 -0.002 0.000 2.130 7 E HA -0.271 4.071 4.350 -0.013 0.000 0.196 7 E C 1.949 178.612 176.600 0.104 0.000 0.998 7 E CA 1.312 57.755 56.400 0.072 0.000 0.806 7 E CB -0.191 29.588 29.700 0.130 0.000 0.738 7 E HN 0.553 nan 8.360 nan 0.000 0.459 8 L N 0.357 121.556 121.223 -0.040 0.000 2.109 8 L HA 0.012 4.344 4.340 -0.013 0.000 0.207 8 L C 2.168 178.880 176.870 -0.264 0.000 1.086 8 L CA 1.886 56.503 54.840 -0.371 0.000 0.760 8 L CB -0.621 41.050 42.059 -0.646 0.000 0.910 8 L HN 0.134 nan 8.230 nan 0.000 0.437 9 A N 0.006 122.727 122.820 -0.165 0.000 1.851 9 A HA -0.194 4.118 4.320 -0.013 0.000 0.216 9 A C 2.489 180.040 177.584 -0.055 0.000 1.195 9 A CA 2.240 54.230 52.037 -0.078 0.000 0.622 9 A CB -1.449 17.541 19.000 -0.017 0.000 0.831 9 A HN 0.566 nan 8.150 nan 0.000 0.444 10 A N -0.554 122.249 122.820 -0.029 0.000 1.948 10 A HA 0.053 4.366 4.320 -0.013 0.000 0.220 10 A C 2.436 180.017 177.584 -0.005 0.000 1.177 10 A CA 2.557 54.590 52.037 -0.006 0.000 0.636 10 A CB -0.896 18.113 19.000 0.015 0.000 0.815 10 A HN 1.167 nan 8.150 nan 0.000 0.449 11 A N -1.305 121.503 122.820 -0.019 0.000 1.935 11 A HA 0.147 4.460 4.320 -0.013 0.000 0.214 11 A C 2.193 179.780 177.584 0.005 0.000 1.178 11 A CA 1.270 53.319 52.037 0.020 0.000 0.640 11 A CB -0.382 18.604 19.000 -0.023 0.000 0.825 11 A HN 0.483 nan 8.150 nan 0.000 0.447 12 M N -0.730 118.789 119.600 -0.134 0.000 2.229 12 M HA -0.106 4.366 4.480 -0.013 0.000 0.264 12 M C 2.224 178.447 176.300 -0.128 0.000 1.063 12 M CA 1.374 56.552 55.300 -0.203 0.000 1.114 12 M CB -0.209 32.228 32.600 -0.271 0.000 1.387 12 M HN 0.363 nan 8.290 nan 0.000 0.420 13 K N 0.093 120.451 120.400 -0.070 0.000 2.001 13 K HA -0.138 4.175 4.320 -0.013 0.000 0.208 13 K C 2.207 178.782 176.600 -0.040 0.000 1.048 13 K CA 1.119 57.382 56.287 -0.040 0.000 0.932 13 K CB -0.080 32.412 32.500 -0.014 0.000 0.715 13 K HN 0.153 nan 8.250 nan 0.000 0.437 14 R N 0.314 120.794 120.500 -0.032 0.000 2.117 14 R HA -0.144 4.189 4.340 -0.013 0.000 0.243 14 R C 1.143 177.336 176.300 -0.179 0.000 1.143 14 R CA 1.585 57.636 56.100 -0.083 0.000 0.968 14 R CB -0.409 29.852 30.300 -0.066 0.000 0.863 14 R HN 0.362 nan 8.270 nan 0.000 0.444 15 H N -1.235 117.759 119.070 -0.127 0.000 2.669 15 H HA 0.147 4.694 4.556 -0.014 0.000 0.297 15 H C 1.039 176.243 175.328 -0.206 0.000 1.071 15 H CA 0.643 56.593 56.048 -0.164 0.000 1.182 15 H CB 0.022 29.658 29.762 -0.211 0.000 1.343 15 H HN 0.529 nan 8.280 nan 0.000 0.582 16 G N 0.138 108.885 108.800 -0.088 0.000 2.189 16 G HA2 -0.329 3.623 3.960 -0.013 0.000 0.267 16 G HA3 -0.329 3.623 3.960 -0.013 0.000 0.267 16 G C 1.050 175.894 174.900 -0.093 0.000 0.975 16 G CA 0.538 45.589 45.100 -0.081 0.000 0.644 16 G HN 0.495 nan 8.290 nan 0.000 0.537 17 L N 0.326 121.422 121.223 -0.211 0.000 2.492 17 L HA 0.158 4.490 4.340 -0.013 0.000 0.223 17 L C 1.232 178.068 176.870 -0.056 0.000 1.132 17 L CA 0.318 54.955 54.840 -0.337 0.000 0.850 17 L CB -0.010 41.545 42.059 -0.840 0.000 0.966 17 L HN 0.239 nan 8.230 nan 0.000 0.454 18 D N 1.157 121.584 120.400 0.044 0.000 2.401 18 D HA -0.073 4.559 4.640 -0.013 0.000 0.254 18 D C 0.545 176.969 176.300 0.206 0.000 1.192 18 D CA 0.388 54.481 54.000 0.155 0.000 0.885 18 D CB 0.274 41.128 40.800 0.091 0.000 1.147 18 D HN 0.073 nan 8.370 nan 0.000 0.478 19 N N 2.466 121.336 118.700 0.284 0.000 2.708 19 N HA -0.317 4.416 4.740 -0.013 0.000 0.251 19 N C -0.627 175.026 175.510 0.237 0.000 1.123 19 N CA 0.410 53.600 53.050 0.232 0.000 0.739 19 N CB -1.661 36.899 38.487 0.122 0.000 1.113 19 N HN 0.550 nan 8.380 nan 0.000 0.561 20 Y N 1.957 122.416 120.300 0.264 0.000 2.526 20 Y HA 0.077 4.621 4.550 -0.011 0.000 0.330 20 Y C 1.424 177.512 175.900 0.313 0.000 1.156 20 Y CA 0.329 58.564 58.100 0.224 0.000 1.419 20 Y CB 0.498 39.051 38.460 0.155 0.000 1.250 20 Y HN 0.039 nan 8.280 nan 0.000 0.540 21 R N 3.862 124.118 120.500 -0.408 0.000 3.932 21 R HA -0.221 4.111 4.340 -0.013 0.000 0.318 21 R C 0.946 177.171 176.300 -0.124 0.000 1.219 21 R CA 1.121 57.093 56.100 -0.214 0.000 0.889 21 R CB -2.034 28.255 30.300 -0.018 0.000 1.309 21 R HN 1.500 nan 8.270 nan 0.000 0.537 22 G N -1.552 107.192 108.800 -0.093 0.000 2.132 22 G HA2 -0.349 3.603 3.960 -0.013 0.000 0.234 22 G HA3 -0.349 3.603 3.960 -0.013 0.000 0.234 22 G C -0.342 174.393 174.900 -0.275 0.000 0.989 22 G CA 0.320 45.308 45.100 -0.187 0.000 0.676 22 G HN 0.328 nan 8.290 nan 0.000 0.522 23 Y N 1.540 121.881 120.300 0.069 0.000 2.353 23 Y HA 0.605 5.147 4.550 -0.012 0.000 0.340 23 Y C 1.047 177.025 175.900 0.129 0.000 0.972 23 Y CA -0.263 57.834 58.100 -0.005 0.000 1.157 23 Y CB 1.532 39.810 38.460 -0.303 0.000 1.157 23 Y HN 0.303 nan 8.280 nan 0.000 0.495 24 S N 3.870 119.703 115.700 0.222 0.000 2.559 24 S HA -0.072 4.391 4.470 -0.013 0.000 0.282 24 S C 1.491 176.284 174.600 0.323 0.000 1.336 24 S CA -0.458 57.878 58.200 0.227 0.000 1.037 24 S CB 0.451 63.757 63.200 0.176 0.000 0.853 24 S HN 0.933 nan 8.310 nan 0.000 0.523 25 L N 3.920 125.334 121.223 0.319 0.000 2.051 25 L HA -0.093 4.239 4.340 -0.013 0.000 0.214 25 L C 2.438 179.489 176.870 0.303 0.000 1.076 25 L CA 2.124 57.169 54.840 0.342 0.000 0.758 25 L CB -1.275 40.897 42.059 0.187 0.000 0.890 25 L HN 1.004 nan 8.230 nan 0.000 0.433 26 G N -0.762 108.184 108.800 0.243 0.000 2.432 26 G HA2 -0.296 3.657 3.960 -0.013 0.000 0.219 26 G HA3 -0.296 3.657 3.960 -0.013 0.000 0.219 26 G C 1.354 176.378 174.900 0.206 0.000 1.135 26 G CA 0.675 45.928 45.100 0.255 0.000 0.767 26 G HN 0.403 nan 8.290 nan 0.000 0.550 27 N N 0.101 118.896 118.700 0.158 0.000 2.166 27 N HA -0.105 4.627 4.740 -0.013 0.000 0.186 27 N C 1.932 177.358 175.510 -0.140 0.000 1.019 27 N CA 1.095 54.194 53.050 0.083 0.000 0.856 27 N CB -0.230 38.262 38.487 0.008 0.000 0.993 27 N HN 0.616 nan 8.380 nan 0.000 0.426 28 W N 0.635 121.896 121.300 -0.065 0.000 2.476 28 W HA 0.028 4.681 4.660 -0.012 0.000 0.281 28 W C 2.237 178.622 176.519 -0.223 0.000 1.230 28 W CA -0.141 57.075 57.345 -0.215 0.000 1.287 28 W CB -0.478 28.860 29.460 -0.203 0.000 1.108 28 W HN -0.196 nan 8.180 nan 0.000 0.567 29 V N -0.460 119.487 119.914 0.056 0.000 2.453 29 V HA -0.294 3.819 4.120 -0.013 0.000 0.247 29 V C 2.169 178.088 176.094 -0.292 0.000 1.048 29 V CA 1.612 63.885 62.300 -0.046 0.000 1.049 29 V CB -1.074 30.759 31.823 0.017 0.000 0.672 29 V HN 0.408 nan 8.190 nan 0.000 0.457 30 c N 0.709 119.026 118.600 -0.472 0.000 2.436 30 c HA -0.142 4.421 4.570 -0.013 0.000 0.277 30 c C 3.127 176.978 174.090 -0.398 0.000 1.241 30 c CA 1.131 56.962 56.329 -0.829 0.000 1.721 30 c CB -1.174 41.046 42.510 -0.483 0.000 2.043 30 c HN 0.571 nan 8.230 nan 0.000 0.472 31 A N 0.319 123.051 122.820 -0.147 0.000 1.908 31 A HA 0.065 4.377 4.320 -0.013 0.000 0.218 31 A C 2.460 179.947 177.584 -0.163 0.000 1.181 31 A CA 2.413 54.400 52.037 -0.083 0.000 0.627 31 A CB -1.192 17.639 19.000 -0.281 0.000 0.818 31 A HN 0.925 nan 8.150 nan 0.000 0.445 32 A N -0.181 122.520 122.820 -0.197 0.000 1.969 32 A HA -0.084 4.228 4.320 -0.013 0.000 0.218 32 A C 2.026 179.449 177.584 -0.270 0.000 1.169 32 A CA 2.247 54.201 52.037 -0.138 0.000 0.635 32 A CB -0.361 18.636 19.000 -0.005 0.000 0.810 32 A HN 0.530 nan 8.150 nan 0.000 0.445 33 K N -0.075 119.979 120.400 -0.576 0.000 1.973 33 K HA -0.061 4.252 4.320 -0.013 0.000 0.212 33 K C 1.370 177.489 176.600 -0.803 0.000 1.047 33 K CA 1.965 57.508 56.287 -1.240 0.000 0.937 33 K CB -0.816 30.713 32.500 -1.618 0.000 0.721 33 K HN 0.394 nan 8.250 nan 0.000 0.440 34 F N 0.240 119.977 119.950 -0.355 0.000 2.699 34 F HA 0.006 4.527 4.527 -0.010 0.000 0.298 34 F C 1.962 177.694 175.800 -0.112 0.000 1.154 34 F CA 0.351 58.239 58.000 -0.186 0.000 1.457 34 F CB 0.124 39.049 39.000 -0.125 0.000 1.106 34 F HN 0.247 nan 8.300 nan 0.000 0.585 35 E N 0.050 120.265 120.200 0.026 0.000 2.132 35 E HA -0.056 4.287 4.350 -0.013 0.000 0.193 35 E C 1.829 178.436 176.600 0.012 0.000 0.951 35 E CA 1.229 57.657 56.400 0.046 0.000 0.843 35 E CB 0.143 29.868 29.700 0.041 0.000 0.807 35 E HN 0.123 nan 8.360 nan 0.000 0.467 36 S N -1.332 114.337 115.700 -0.052 0.000 2.787 36 S HA 0.211 4.674 4.470 -0.013 0.000 0.255 36 S C 0.156 174.704 174.600 -0.087 0.000 1.051 36 S CA 0.108 58.284 58.200 -0.040 0.000 1.124 36 S CB 0.006 63.213 63.200 0.012 0.000 1.104 36 S HN 0.190 nan 8.310 nan 0.000 0.623 37 N N 1.281 119.832 118.700 -0.248 0.000 2.727 37 N HA -0.207 4.526 4.740 -0.013 0.000 0.249 37 N C -0.414 174.966 175.510 -0.216 0.000 1.048 37 N CA 0.875 53.696 53.050 -0.382 0.000 0.714 37 N CB -2.008 36.375 38.487 -0.173 0.000 0.959 37 N HN 0.478 nan 8.380 nan 0.000 0.544 38 F N -3.965 115.960 119.950 -0.040 0.000 2.871 38 F HA -0.282 4.237 4.527 -0.013 0.000 0.326 38 F C 0.829 176.690 175.800 0.102 0.000 0.675 38 F CA 0.824 58.837 58.000 0.022 0.000 1.188 38 F CB -1.984 37.048 39.000 0.054 0.000 1.567 38 F HN 0.418 nan 8.300 nan 0.000 0.325 39 N N 0.973 119.795 118.700 0.204 0.000 2.462 39 N HA 0.263 4.996 4.740 -0.013 0.000 0.242 39 N C 1.206 176.797 175.510 0.134 0.000 1.010 39 N CA 0.733 53.874 53.050 0.152 0.000 0.939 39 N CB 1.029 39.566 38.487 0.083 0.000 1.127 39 N HN 0.238 nan 8.380 nan 0.000 0.509 40 T N 0.645 115.298 114.554 0.165 0.000 2.977 40 T HA -0.122 4.220 4.350 -0.013 0.000 0.271 40 T C 1.050 175.815 174.700 0.108 0.000 1.105 40 T CA 1.198 63.381 62.100 0.138 0.000 1.116 40 T CB -0.055 68.915 68.868 0.170 0.000 0.878 40 T HN 0.536 nan 8.240 nan 0.000 0.509 41 Q N 0.532 120.387 119.800 0.091 0.000 2.425 41 Q HA 0.418 4.751 4.340 -0.013 0.000 0.204 41 Q C 1.020 177.057 176.000 0.062 0.000 0.933 41 Q CA -0.038 55.811 55.803 0.077 0.000 0.939 41 Q CB 0.089 28.863 28.738 0.060 0.000 1.044 41 Q HN 0.736 nan 8.270 nan 0.000 0.513 42 A N 1.791 124.644 122.820 0.055 0.000 2.565 42 A HA 0.194 4.507 4.320 -0.013 0.000 0.237 42 A C 0.431 178.012 177.584 -0.005 0.000 1.053 42 A CA 0.597 52.650 52.037 0.026 0.000 0.755 42 A CB 0.062 19.081 19.000 0.031 0.000 0.980 42 A HN 0.254 nan 8.150 nan 0.000 0.506 43 T N 0.213 114.732 114.554 -0.059 0.000 2.900 43 T HA 0.724 5.066 4.350 -0.013 0.000 0.303 43 T C -1.049 173.567 174.700 -0.139 0.000 1.142 43 T CA -1.111 60.880 62.100 -0.183 0.000 1.007 43 T CB 1.680 70.414 68.868 -0.223 0.000 1.156 43 T HN 0.615 nan 8.240 nan 0.000 0.490 44 N N 0.821 119.410 118.700 -0.184 0.000 2.493 44 N HA 0.315 5.048 4.740 -0.013 0.000 0.279 44 N C -1.408 174.039 175.510 -0.105 0.000 1.082 44 N CA -0.678 52.310 53.050 -0.103 0.000 0.963 44 N CB 3.085 41.545 38.487 -0.044 0.000 1.627 44 N HN 0.660 nan 8.380 nan 0.000 0.499 45 R N 1.338 121.796 120.500 -0.070 0.000 2.357 45 R HA 0.339 4.672 4.340 -0.013 0.000 0.296 45 R C -0.398 175.894 176.300 -0.015 0.000 1.052 45 R CA -0.167 55.907 56.100 -0.044 0.000 0.988 45 R CB 0.538 30.820 30.300 -0.031 0.000 1.025 45 R HN 0.525 nan 8.270 nan 0.000 0.469 46 N N -0.334 118.366 118.700 -0.000 0.000 2.502 46 N HA 0.161 4.894 4.740 -0.013 0.000 0.280 46 N C 0.558 176.073 175.510 0.009 0.000 1.223 46 N CA -0.461 52.598 53.050 0.015 0.000 0.966 46 N CB 1.226 39.734 38.487 0.034 0.000 1.203 46 N HN 0.632 nan 8.380 nan 0.000 0.565 47 T N -3.068 111.493 114.554 0.012 0.000 3.007 47 T HA -0.141 4.202 4.350 -0.013 0.000 0.270 47 T C 0.811 175.512 174.700 0.002 0.000 1.107 47 T CA 0.949 63.053 62.100 0.007 0.000 1.118 47 T CB -0.297 68.577 68.868 0.009 0.000 0.889 47 T HN 0.671 nan 8.240 nan 0.000 0.506 48 D N 0.656 121.058 120.400 0.002 0.000 2.328 48 D HA 0.239 4.871 4.640 -0.013 0.000 0.221 48 D C 1.611 177.898 176.300 -0.022 0.000 1.072 48 D CA 0.545 54.539 54.000 -0.010 0.000 0.850 48 D CB -0.363 40.431 40.800 -0.009 0.000 0.922 48 D HN 0.551 nan 8.370 nan 0.000 0.516 49 G N 0.638 109.431 108.800 -0.011 0.000 2.254 49 G HA2 -0.294 3.658 3.960 -0.013 0.000 0.225 49 G HA3 -0.294 3.658 3.960 -0.013 0.000 0.225 49 G C 0.448 175.349 174.900 0.001 0.000 1.003 49 G CA 0.344 45.438 45.100 -0.010 0.000 0.622 49 G HN 0.803 nan 8.290 nan 0.000 0.507 50 S N 0.150 115.850 115.700 -0.000 0.000 2.580 50 S HA 0.612 5.075 4.470 -0.013 0.000 0.266 50 S C 0.126 174.755 174.600 0.048 0.000 1.354 50 S CA 1.406 59.624 58.200 0.030 0.000 1.008 50 S CB 1.530 64.744 63.200 0.023 0.000 0.898 50 S HN 0.866 nan 8.310 nan 0.000 0.555 51 T N 1.800 116.415 114.554 0.100 0.000 2.909 51 T HA 0.485 4.828 4.350 -0.013 0.000 0.299 51 T C -1.746 172.943 174.700 -0.018 0.000 1.073 51 T CA -0.676 61.405 62.100 -0.032 0.000 0.999 51 T CB 1.567 70.378 68.868 -0.094 0.000 1.098 51 T HN 0.683 nan 8.240 nan 0.000 0.477 52 D N 1.146 121.422 120.400 -0.207 0.000 2.192 52 D HA 0.533 5.165 4.640 -0.013 0.000 0.246 52 D C -1.088 175.044 176.300 -0.279 0.000 1.042 52 D CA 0.019 53.995 54.000 -0.041 0.000 0.847 52 D CB 1.001 41.819 40.800 0.031 0.000 1.186 52 D HN 0.411 nan 8.370 nan 0.000 0.461 53 Y N 0.366 120.731 120.300 0.108 0.000 2.442 53 Y HA 0.552 5.093 4.550 -0.014 0.000 0.344 53 Y C 1.032 176.984 175.900 0.088 0.000 0.976 53 Y CA -0.709 57.445 58.100 0.090 0.000 1.040 53 Y CB 2.276 40.786 38.460 0.083 0.000 1.228 53 Y HN 0.618 nan 8.280 nan 0.000 0.451 54 G N 1.626 110.557 108.800 0.220 0.000 2.725 54 G HA2 -0.298 3.655 3.960 -0.013 0.000 0.220 54 G HA3 -0.298 3.655 3.960 -0.013 0.000 0.220 54 G C 0.391 175.353 174.900 0.104 0.000 1.357 54 G CA -0.055 45.133 45.100 0.147 0.000 0.866 54 G HN 0.761 nan 8.290 nan 0.000 0.548 55 I N -1.078 119.537 120.570 0.074 0.000 2.248 55 I HA -0.075 4.088 4.170 -0.013 0.000 0.248 55 I C 2.186 178.315 176.117 0.020 0.000 1.107 55 I CA 1.863 63.189 61.300 0.042 0.000 1.373 55 I CB -0.075 37.911 38.000 -0.023 0.000 1.055 55 I HN 0.387 nan 8.210 nan 0.000 0.418 56 L N 0.399 121.648 121.223 0.043 0.000 2.728 56 L HA 0.244 4.576 4.340 -0.013 0.000 0.238 56 L C 0.423 177.467 176.870 0.290 0.000 1.143 56 L CA 0.294 55.175 54.840 0.068 0.000 0.937 56 L CB -0.683 41.408 42.059 0.053 0.000 1.225 56 L HN 0.263 nan 8.230 nan 0.000 0.507 57 Q N 0.747 120.679 119.800 0.220 0.000 2.431 57 Q HA -0.226 4.106 4.340 -0.013 0.000 0.344 57 Q C 0.072 176.245 176.000 0.289 0.000 1.384 57 Q CA 0.801 56.747 55.803 0.239 0.000 0.984 57 Q CB -1.722 27.142 28.738 0.209 0.000 1.204 57 Q HN 0.417 nan 8.270 nan 0.000 0.392 58 I N 0.783 121.527 120.570 0.289 0.000 2.618 58 I HA 0.010 4.173 4.170 -0.013 0.000 0.284 58 I C 1.403 177.745 176.117 0.376 0.000 1.146 58 I CA 0.156 61.609 61.300 0.256 0.000 1.425 58 I CB 0.345 38.461 38.000 0.194 0.000 1.383 58 I HN 0.185 nan 8.210 nan 0.000 0.562 59 N N 3.504 122.474 118.700 0.450 0.000 2.525 59 N HA 0.022 4.755 4.740 -0.013 0.000 0.271 59 N C 0.884 176.648 175.510 0.424 0.000 1.194 59 N CA -0.078 53.246 53.050 0.455 0.000 0.964 59 N CB 1.173 39.942 38.487 0.470 0.000 1.126 59 N HN 0.725 nan 8.380 nan 0.000 0.452 60 S N 2.410 118.291 115.700 0.303 0.000 2.593 60 S HA -0.008 4.455 4.470 -0.013 0.000 0.217 60 S C 1.565 176.149 174.600 -0.028 0.000 0.966 60 S CA 0.019 58.309 58.200 0.149 0.000 0.914 60 S CB 0.111 63.422 63.200 0.185 0.000 0.776 60 S HN 0.696 nan 8.310 nan 0.000 0.523 61 R N -0.301 120.122 120.500 -0.129 0.000 2.200 61 R HA 0.132 4.464 4.340 -0.013 0.000 0.208 61 R C 0.851 176.706 176.300 -0.742 0.000 1.033 61 R CA 1.210 57.015 56.100 -0.493 0.000 1.000 61 R CB -0.036 29.853 30.300 -0.686 0.000 0.906 61 R HN 0.620 nan 8.270 nan 0.000 0.462 62 W N -2.950 118.153 121.300 -0.329 0.000 4.084 62 W HA 0.311 4.963 4.660 -0.013 0.000 0.203 62 W C 1.224 177.255 176.519 -0.813 0.000 1.101 62 W CA -0.766 56.164 57.345 -0.691 0.000 1.673 62 W CB -0.421 28.321 29.460 -1.196 0.000 0.705 62 W HN -0.075 nan 8.180 nan 0.000 0.897 63 W N 1.227 122.659 121.300 0.220 0.000 2.494 63 W HA 0.205 4.858 4.660 -0.012 0.000 0.286 63 W C 0.896 177.443 176.519 0.046 0.000 1.218 63 W CA 0.777 58.186 57.345 0.108 0.000 1.313 63 W CB -0.266 29.247 29.460 0.088 0.000 1.105 63 W HN -0.236 nan 8.180 nan 0.000 0.561 64 c N -0.582 118.142 118.600 0.207 0.000 2.994 64 c HA 0.604 5.166 4.570 -0.013 0.000 0.305 64 c C -0.661 173.413 174.090 -0.027 0.000 1.251 64 c CA -1.493 54.873 56.329 0.062 0.000 1.478 64 c CB 0.788 43.293 42.510 -0.008 0.000 1.922 64 c HN 0.176 nan 8.230 nan 0.000 0.472 65 N N 1.266 119.930 118.700 -0.059 0.000 2.426 65 N HA 0.484 5.217 4.740 -0.013 0.000 0.275 65 N C 0.117 175.552 175.510 -0.125 0.000 1.019 65 N CA 0.007 53.011 53.050 -0.076 0.000 0.941 65 N CB 1.007 39.463 38.487 -0.052 0.000 1.123 65 N HN 0.862 nan 8.380 nan 0.000 0.486 66 D N 2.081 122.416 120.400 -0.109 0.000 2.535 66 D HA 0.185 4.818 4.640 -0.013 0.000 0.229 66 D C 1.000 177.288 176.300 -0.021 0.000 1.238 66 D CA -0.024 53.920 54.000 -0.094 0.000 0.824 66 D CB -0.501 40.250 40.800 -0.081 0.000 1.045 66 D HN 0.705 nan 8.370 nan 0.000 0.500 67 G N 2.291 111.075 108.800 -0.027 0.000 2.186 67 G HA2 -0.404 3.549 3.960 -0.013 0.000 0.266 67 G HA3 -0.404 3.549 3.960 -0.013 0.000 0.266 67 G C 0.872 175.768 174.900 -0.006 0.000 0.982 67 G CA 0.793 45.883 45.100 -0.017 0.000 0.670 67 G HN 0.677 nan 8.290 nan 0.000 0.533 68 R N -1.174 119.328 120.500 0.004 0.000 2.592 68 R HA 0.399 4.731 4.340 -0.013 0.000 0.439 68 R C -0.411 175.889 176.300 0.001 0.000 0.995 68 R CA 0.264 56.367 56.100 0.006 0.000 1.141 68 R CB 0.021 30.335 30.300 0.024 0.000 1.495 68 R HN 0.165 nan 8.270 nan 0.000 0.579 69 T N 2.060 116.605 114.554 -0.015 0.000 2.893 69 T HA 0.258 4.601 4.350 -0.013 0.000 0.324 69 T C -2.156 172.496 174.700 -0.079 0.000 1.082 69 T CA -1.652 60.422 62.100 -0.043 0.000 0.983 69 T CB 1.882 70.728 68.868 -0.037 0.000 1.005 69 T HN -0.087 nan 8.240 nan 0.000 0.475 70 P HA -0.120 nan 4.420 nan 0.000 0.215 70 P C 1.917 179.144 177.300 -0.122 0.000 1.157 70 P CA 0.997 64.045 63.100 -0.087 0.000 0.874 70 P CB -0.036 31.622 31.700 -0.070 0.000 0.790 71 G N -0.586 108.114 108.800 -0.166 0.000 2.450 71 G HA2 -0.220 3.732 3.960 -0.013 0.000 0.220 71 G HA3 -0.220 3.732 3.960 -0.013 0.000 0.220 71 G C 0.678 175.430 174.900 -0.247 0.000 1.130 71 G CA 0.278 45.242 45.100 -0.226 0.000 0.760 71 G HN 0.260 nan 8.290 nan 0.000 0.557 72 S N 0.634 116.193 115.700 -0.236 0.000 3.545 72 S HA 0.017 4.479 4.470 -0.013 0.000 0.421 72 S C 0.557 175.053 174.600 -0.173 0.000 1.160 72 S CA 0.559 58.625 58.200 -0.224 0.000 1.002 72 S CB 0.054 63.168 63.200 -0.144 0.000 0.703 72 S HN 0.434 nan 8.310 nan 0.000 0.505 73 R N 2.766 123.148 120.500 -0.196 0.000 2.637 73 R HA 0.343 4.675 4.340 -0.013 0.000 0.291 73 R C 0.149 176.383 176.300 -0.111 0.000 0.963 73 R CA -0.485 55.539 56.100 -0.126 0.000 0.901 73 R CB 1.188 31.426 30.300 -0.104 0.000 1.160 73 R HN 0.672 nan 8.270 nan 0.000 0.457 74 N N 4.428 123.093 118.700 -0.058 0.000 2.886 74 N HA 0.040 4.773 4.740 -0.013 0.000 0.285 74 N C 0.368 175.896 175.510 0.029 0.000 1.706 74 N CA -0.147 52.895 53.050 -0.013 0.000 0.904 74 N CB 0.601 39.081 38.487 -0.012 0.000 1.224 74 N HN 0.368 nan 8.380 nan 0.000 0.488 75 L N 0.327 121.565 121.223 0.025 0.000 2.261 75 L HA -0.121 4.212 4.340 -0.013 0.000 0.216 75 L C 1.775 178.771 176.870 0.209 0.000 1.114 75 L CA 1.136 56.032 54.840 0.093 0.000 0.777 75 L CB -1.189 40.884 42.059 0.024 0.000 0.910 75 L HN 0.647 nan 8.230 nan 0.000 0.440 76 c N -1.641 117.112 118.600 0.254 0.000 2.563 76 c HA 0.154 4.717 4.570 -0.013 0.000 0.268 76 c C 1.383 175.540 174.090 0.111 0.000 1.365 76 c CA -0.936 55.521 56.329 0.213 0.000 1.754 76 c CB -1.077 41.559 42.510 0.209 0.000 1.932 76 c HN 0.594 nan 8.230 nan 0.000 0.536 77 N N 1.032 119.784 118.700 0.085 0.000 2.686 77 N HA -0.197 4.535 4.740 -0.013 0.000 0.261 77 N C -0.927 174.602 175.510 0.031 0.000 1.001 77 N CA 0.724 53.801 53.050 0.045 0.000 0.764 77 N CB -0.678 37.832 38.487 0.038 0.000 0.898 77 N HN 0.576 nan 8.380 nan 0.000 0.544 78 I N 0.676 121.261 120.570 0.026 0.000 2.827 78 I HA 0.444 4.607 4.170 -0.013 0.000 0.298 78 I C -2.356 173.747 176.117 -0.023 0.000 1.235 78 I CA -1.953 59.350 61.300 0.005 0.000 1.021 78 I CB 2.334 40.341 38.000 0.011 0.000 1.259 78 I HN -0.106 nan 8.210 nan 0.000 0.427 79 P HA 0.165 nan 4.420 nan 0.000 0.276 79 P C 0.728 177.947 177.300 -0.135 0.000 1.235 79 P CA -0.056 62.995 63.100 -0.082 0.000 0.772 79 P CB 0.614 32.278 31.700 -0.059 0.000 0.871 80 c N 2.023 120.464 118.600 -0.265 0.000 2.392 80 c HA -0.196 4.366 4.570 -0.013 0.000 0.276 80 c C 2.900 176.781 174.090 -0.348 0.000 1.212 80 c CA 2.196 58.210 56.329 -0.525 0.000 1.791 80 c CB -1.883 39.934 42.510 -1.154 0.000 2.063 80 c HN 0.715 nan 8.230 nan 0.000 0.481 81 S N 1.784 117.357 115.700 -0.211 0.000 2.383 81 S HA -0.149 4.313 4.470 -0.013 0.000 0.229 81 S C 1.971 176.566 174.600 -0.008 0.000 1.030 81 S CA 1.428 59.599 58.200 -0.048 0.000 1.002 81 S CB -0.641 62.546 63.200 -0.021 0.000 0.829 81 S HN 0.697 nan 8.310 nan 0.000 0.467 82 A N 1.725 124.528 122.820 -0.030 0.000 2.032 82 A HA 0.097 4.409 4.320 -0.013 0.000 0.221 82 A C 2.169 179.759 177.584 0.009 0.000 1.165 82 A CA 1.347 53.379 52.037 -0.008 0.000 0.645 82 A CB -0.780 18.210 19.000 -0.016 0.000 0.807 82 A HN 0.602 nan 8.150 nan 0.000 0.453 83 L N -0.978 120.255 121.223 0.017 0.000 2.558 83 L HA 0.101 4.434 4.340 -0.013 0.000 0.225 83 L C 1.457 178.376 176.870 0.082 0.000 1.128 83 L CA 0.151 55.020 54.840 0.047 0.000 0.868 83 L CB -0.113 41.991 42.059 0.075 0.000 1.006 83 L HN 0.358 nan 8.230 nan 0.000 0.454 84 L N -1.095 120.182 121.223 0.090 0.000 2.607 84 L HA 0.127 4.460 4.340 -0.013 0.000 0.228 84 L C 1.416 178.333 176.870 0.078 0.000 1.123 84 L CA -0.179 54.724 54.840 0.104 0.000 0.890 84 L CB 0.006 42.142 42.059 0.128 0.000 1.103 84 L HN 0.199 nan 8.230 nan 0.000 0.468 85 S N -0.994 114.741 115.700 0.059 0.000 2.593 85 S HA 0.068 4.531 4.470 -0.013 0.000 0.269 85 S C 1.276 175.915 174.600 0.065 0.000 1.334 85 S CA -0.285 57.944 58.200 0.048 0.000 1.015 85 S CB 1.517 64.736 63.200 0.032 0.000 0.912 85 S HN 0.147 nan 8.310 nan 0.000 0.541 86 S N 0.667 116.400 115.700 0.055 0.000 2.474 86 S HA -0.013 4.449 4.470 -0.013 0.000 0.235 86 S C 0.543 175.211 174.600 0.112 0.000 0.997 86 S CA 0.605 58.846 58.200 0.067 0.000 0.949 86 S CB -0.453 62.749 63.200 0.004 0.000 0.766 86 S HN 0.837 nan 8.310 nan 0.000 0.517 87 D N 1.467 121.912 120.400 0.076 0.000 2.232 87 D HA 0.162 4.795 4.640 -0.013 0.000 0.242 87 D C 0.842 177.148 176.300 0.010 0.000 1.093 87 D CA -0.406 53.632 54.000 0.063 0.000 0.845 87 D CB 0.972 41.798 40.800 0.043 0.000 1.124 87 D HN 0.286 nan 8.370 nan 0.000 0.467 88 I N 0.963 121.493 120.570 -0.066 0.000 3.812 88 I HA 0.031 4.194 4.170 -0.013 0.000 0.320 88 I C 1.238 177.166 176.117 -0.315 0.000 1.276 88 I CA -0.297 60.886 61.300 -0.194 0.000 1.164 88 I CB 0.027 37.829 38.000 -0.329 0.000 1.009 88 I HN 0.103 nan 8.210 nan 0.000 0.431 89 T N 1.922 116.310 114.554 -0.277 0.000 2.635 89 T HA -0.198 4.145 4.350 -0.013 0.000 0.267 89 T C 2.181 176.796 174.700 -0.142 0.000 1.040 89 T CA 2.145 64.106 62.100 -0.232 0.000 1.156 89 T CB -0.255 68.619 68.868 0.011 0.000 0.863 89 T HN 0.636 nan 8.240 nan 0.000 0.430 90 A N 1.173 123.942 122.820 -0.085 0.000 1.908 90 A HA -0.119 4.193 4.320 -0.013 0.000 0.218 90 A C 2.623 180.165 177.584 -0.070 0.000 1.181 90 A CA 2.104 54.109 52.037 -0.055 0.000 0.627 90 A CB -0.856 18.128 19.000 -0.027 0.000 0.818 90 A HN 0.453 nan 8.150 nan 0.000 0.445 91 S N -0.724 114.920 115.700 -0.093 0.000 2.368 91 S HA -0.087 4.376 4.470 -0.013 0.000 0.224 91 S C 1.907 176.419 174.600 -0.147 0.000 1.029 91 S CA 1.231 59.379 58.200 -0.087 0.000 0.988 91 S CB -0.386 62.764 63.200 -0.084 0.000 0.838 91 S HN 0.337 nan 8.310 nan 0.000 0.462 92 V N 2.824 122.592 119.914 -0.244 0.000 2.237 92 V HA -0.186 3.927 4.120 -0.013 0.000 0.245 92 V C 2.250 178.181 176.094 -0.272 0.000 1.046 92 V CA 1.709 63.809 62.300 -0.334 0.000 1.007 92 V CB -0.871 30.705 31.823 -0.413 0.000 0.638 92 V HN 0.376 nan 8.190 nan 0.000 0.445 93 N N -0.568 118.015 118.700 -0.194 0.000 2.096 93 N HA -0.241 4.492 4.740 -0.013 0.000 0.195 93 N C 1.826 177.266 175.510 -0.117 0.000 1.017 93 N CA 2.002 54.968 53.050 -0.139 0.000 0.870 93 N CB -0.835 37.608 38.487 -0.073 0.000 1.024 93 N HN 0.617 nan 8.380 nan 0.000 0.434 94 c N 0.110 118.652 118.600 -0.096 0.000 2.475 94 c HA 0.293 4.855 4.570 -0.013 0.000 0.279 94 c C 2.642 176.640 174.090 -0.154 0.000 1.322 94 c CA 0.726 57.008 56.329 -0.078 0.000 1.734 94 c CB -1.250 41.239 42.510 -0.035 0.000 2.005 94 c HN 0.465 nan 8.230 nan 0.000 0.495 95 A N 0.357 123.111 122.820 -0.109 0.000 2.019 95 A HA -0.131 4.182 4.320 -0.013 0.000 0.219 95 A C 2.233 179.839 177.584 0.036 0.000 1.164 95 A CA 1.470 53.525 52.037 0.029 0.000 0.644 95 A CB -0.516 18.484 19.000 0.001 0.000 0.805 95 A HN 0.743 nan 8.150 nan 0.000 0.449 96 K N -0.089 120.228 120.400 -0.138 0.000 2.057 96 K HA -0.103 4.210 4.320 -0.013 0.000 0.206 96 K C 1.938 178.583 176.600 0.075 0.000 1.050 96 K CA 1.335 57.532 56.287 -0.151 0.000 0.935 96 K CB -0.182 32.057 32.500 -0.434 0.000 0.715 96 K HN 0.400 nan 8.250 nan 0.000 0.439 97 K N 0.689 121.073 120.400 -0.026 0.000 2.097 97 K HA -0.110 4.202 4.320 -0.013 0.000 0.206 97 K C 2.192 178.726 176.600 -0.109 0.000 1.049 97 K CA 1.122 57.405 56.287 -0.008 0.000 0.933 97 K CB -0.154 32.352 32.500 0.009 0.000 0.717 97 K HN 0.107 nan 8.250 nan 0.000 0.442 98 I N 0.172 120.519 120.570 -0.372 0.000 2.193 98 I HA -0.233 3.930 4.170 -0.013 0.000 0.240 98 I C 2.325 178.284 176.117 -0.263 0.000 1.084 98 I CA 0.724 61.598 61.300 -0.711 0.000 1.365 98 I CB -0.193 37.144 38.000 -1.105 0.000 1.064 98 I HN -0.098 nan 8.210 nan 0.000 0.410 99 V N -0.090 119.808 119.914 -0.026 0.000 2.594 99 V HA -0.256 3.856 4.120 -0.013 0.000 0.253 99 V C 2.276 178.454 176.094 0.139 0.000 1.069 99 V CA 2.248 64.623 62.300 0.124 0.000 1.082 99 V CB -0.149 31.905 31.823 0.385 0.000 0.680 99 V HN 0.408 nan 8.190 nan 0.000 0.469 100 S N -0.456 115.337 115.700 0.155 0.000 2.496 100 S HA -0.076 4.387 4.470 -0.013 0.000 0.224 100 S C 1.440 176.086 174.600 0.076 0.000 0.996 100 S CA 0.741 59.016 58.200 0.125 0.000 0.927 100 S CB -0.196 63.098 63.200 0.157 0.000 0.774 100 S HN 0.659 nan 8.310 nan 0.000 0.524 101 D N 1.474 121.911 120.400 0.062 0.000 2.084 101 D HA 0.012 4.644 4.640 -0.013 0.000 0.194 101 D C 1.802 178.121 176.300 0.032 0.000 0.990 101 D CA 1.656 55.693 54.000 0.062 0.000 0.826 101 D CB -0.216 40.640 40.800 0.093 0.000 0.971 101 D HN 0.534 nan 8.370 nan 0.000 0.453 102 G N -1.348 107.462 108.800 0.016 0.000 4.242 102 G HA2 -0.105 3.848 3.960 -0.013 0.000 0.159 102 G HA3 -0.105 3.848 3.960 -0.013 0.000 0.159 102 G C 0.745 175.653 174.900 0.013 0.000 0.921 102 G CA -0.300 44.807 45.100 0.011 0.000 0.910 102 G HN 0.039 nan 8.290 nan 0.000 0.419 103 N N 1.664 120.360 118.700 -0.007 0.000 2.270 103 N HA 0.282 5.015 4.740 -0.013 0.000 0.198 103 N C 1.496 177.012 175.510 0.010 0.000 1.117 103 N CA 0.937 53.988 53.050 0.002 0.000 0.845 103 N CB 1.417 39.886 38.487 -0.030 0.000 0.980 103 N HN 0.730 nan 8.380 nan 0.000 0.486 104 G N 2.184 110.991 108.800 0.013 0.000 2.574 104 G HA2 -0.340 3.612 3.960 -0.013 0.000 0.282 104 G HA3 -0.340 3.612 3.960 -0.013 0.000 0.282 104 G C 0.648 175.392 174.900 -0.260 0.000 1.257 104 G CA 0.265 45.357 45.100 -0.012 0.000 0.956 104 G HN 0.260 nan 8.290 nan 0.000 0.560 105 M N 1.451 120.600 119.600 -0.752 0.000 2.691 105 M HA 0.069 4.541 4.480 -0.013 0.000 0.227 105 M C 1.771 177.892 176.300 -0.298 0.000 1.120 105 M CA 0.325 55.114 55.300 -0.853 0.000 1.034 105 M CB -0.371 30.735 32.600 -2.490 0.000 1.675 105 M HN 0.428 nan 8.290 nan 0.000 0.514 106 N N 1.311 119.986 118.700 -0.042 0.000 2.459 106 N HA -0.013 4.719 4.740 -0.013 0.000 0.181 106 N C 1.665 177.232 175.510 0.096 0.000 1.046 106 N CA 0.850 54.036 53.050 0.227 0.000 0.904 106 N CB 0.076 38.674 38.487 0.186 0.000 0.964 106 N HN 0.380 nan 8.380 nan 0.000 0.444 107 A N -0.238 122.535 122.820 -0.077 0.000 2.178 107 A HA -0.089 4.223 4.320 -0.013 0.000 0.218 107 A C 0.410 177.817 177.584 -0.296 0.000 1.157 107 A CA 0.469 52.337 52.037 -0.283 0.000 0.689 107 A CB -0.185 18.428 19.000 -0.644 0.000 0.787 107 A HN 0.260 nan 8.150 nan 0.000 0.465 108 W N -0.233 121.058 121.300 -0.015 0.000 2.299 108 W HA 0.352 5.005 4.660 -0.012 0.000 0.319 108 W C 1.084 177.673 176.519 0.117 0.000 1.008 108 W CA -1.185 56.182 57.345 0.037 0.000 1.384 108 W CB 0.883 30.334 29.460 -0.015 0.000 1.220 108 W HN 0.019 nan 8.180 nan 0.000 0.402 109 V N 4.882 124.941 119.914 0.242 0.000 2.236 109 V HA -0.401 3.711 4.120 -0.013 0.000 0.255 109 V C 2.088 178.283 176.094 0.168 0.000 1.068 109 V CA 3.417 65.819 62.300 0.170 0.000 1.044 109 V CB -0.530 31.363 31.823 0.118 0.000 0.653 109 V HN 0.595 nan 8.190 nan 0.000 0.448 110 A N -1.740 121.191 122.820 0.186 0.000 1.972 110 A HA -0.275 4.037 4.320 -0.013 0.000 0.219 110 A C 1.895 179.555 177.584 0.126 0.000 1.169 110 A CA 2.030 54.144 52.037 0.129 0.000 0.635 110 A CB -1.023 18.074 19.000 0.163 0.000 0.810 110 A HN 0.927 nan 8.150 nan 0.000 0.446 111 W N 0.422 121.742 121.300 0.034 0.000 2.378 111 W HA -0.130 4.522 4.660 -0.013 0.000 0.313 111 W C 2.378 178.893 176.519 -0.007 0.000 1.197 111 W CA 1.821 59.155 57.345 -0.018 0.000 1.304 111 W CB -0.244 29.169 29.460 -0.078 0.000 1.148 111 W HN 0.256 nan 8.180 nan 0.000 0.494 112 R N 0.271 120.856 120.500 0.141 0.000 2.096 112 R HA -0.218 4.115 4.340 -0.013 0.000 0.240 112 R C 1.737 177.917 176.300 -0.200 0.000 1.139 112 R CA 2.109 58.161 56.100 -0.081 0.000 0.952 112 R CB -0.646 29.744 30.300 0.150 0.000 0.854 112 R HN 0.210 nan 8.270 nan 0.000 0.436 113 N N -0.012 118.620 118.700 -0.112 0.000 2.376 113 N HA -0.047 4.685 4.740 -0.013 0.000 0.177 113 N C 0.835 176.232 175.510 -0.187 0.000 1.024 113 N CA 0.957 53.930 53.050 -0.129 0.000 0.893 113 N CB 0.215 38.654 38.487 -0.080 0.000 0.980 113 N HN 0.362 nan 8.380 nan 0.000 0.439 114 R N -1.673 118.687 120.500 -0.232 0.000 2.509 114 R HA 0.393 4.725 4.340 -0.013 0.000 0.297 114 R C 0.570 176.741 176.300 -0.216 0.000 0.951 114 R CA -0.009 55.910 56.100 -0.302 0.000 1.103 114 R CB 0.315 30.273 30.300 -0.569 0.000 1.283 114 R HN 0.093 nan 8.270 nan 0.000 0.534 115 c N 0.401 118.835 118.600 -0.277 0.000 2.646 115 c HA 0.181 4.743 4.570 -0.013 0.000 0.428 115 c C 0.810 174.615 174.090 -0.475 0.000 1.492 115 c CA -0.339 55.831 56.329 -0.265 0.000 2.538 115 c CB 0.091 42.434 42.510 -0.278 0.000 2.609 115 c HN 0.296 nan 8.230 nan 0.000 0.594 116 K N 1.488 121.288 120.400 -1.001 0.000 2.404 116 K HA 0.255 4.568 4.320 -0.013 0.000 0.271 116 K C 0.899 177.276 176.600 -0.372 0.000 1.130 116 K CA 1.358 57.107 56.287 -0.898 0.000 1.181 116 K CB -0.567 31.328 32.500 -1.008 0.000 0.840 116 K HN 0.820 nan 8.250 nan 0.000 0.483 117 G N 2.579 111.254 108.800 -0.208 0.000 2.171 117 G HA2 -0.254 3.699 3.960 -0.013 0.000 0.238 117 G HA3 -0.254 3.699 3.960 -0.013 0.000 0.238 117 G C -0.034 174.831 174.900 -0.059 0.000 1.039 117 G CA 0.355 45.397 45.100 -0.097 0.000 0.759 117 G HN 0.846 nan 8.290 nan 0.000 0.501 118 T N -2.957 111.576 114.554 -0.036 0.000 2.864 118 T HA 0.632 4.975 4.350 -0.013 0.000 0.289 118 T C -0.718 174.005 174.700 0.037 0.000 1.082 118 T CA 0.021 62.121 62.100 0.001 0.000 1.009 118 T CB 2.546 71.421 68.868 0.012 0.000 1.234 118 T HN 0.313 nan 8.240 nan 0.000 0.526 119 D N 1.939 122.365 120.400 0.042 0.000 2.468 119 D HA 0.138 4.771 4.640 -0.013 0.000 0.218 119 D C 1.504 177.859 176.300 0.091 0.000 1.155 119 D CA -0.590 53.438 54.000 0.047 0.000 0.924 119 D CB 1.104 41.910 40.800 0.012 0.000 1.029 119 D HN 0.523 nan 8.370 nan 0.000 0.515 120 V N 1.569 121.583 119.914 0.166 0.000 3.041 120 V HA -0.118 3.995 4.120 -0.013 0.000 0.260 120 V C 2.033 178.312 176.094 0.308 0.000 1.105 120 V CA 0.768 63.263 62.300 0.324 0.000 1.125 120 V CB -0.684 31.325 31.823 0.310 0.000 0.730 120 V HN 0.411 nan 8.190 nan 0.000 0.479 121 Q N 0.894 120.797 119.800 0.172 0.000 2.368 121 Q HA -0.050 4.282 4.340 -0.013 0.000 0.210 121 Q C 2.316 178.368 176.000 0.087 0.000 0.982 121 Q CA 1.498 57.380 55.803 0.132 0.000 0.884 121 Q CB -0.346 28.442 28.738 0.084 0.000 0.933 121 Q HN 0.811 nan 8.270 nan 0.000 0.460 122 A N -0.633 122.192 122.820 0.008 0.000 2.172 122 A HA -0.149 4.164 4.320 -0.013 0.000 0.216 122 A C 1.178 178.638 177.584 -0.207 0.000 1.154 122 A CA 0.588 52.538 52.037 -0.144 0.000 0.701 122 A CB -0.627 18.197 19.000 -0.294 0.000 0.789 122 A HN 0.526 nan 8.150 nan 0.000 0.465 123 W N -0.126 121.213 121.300 0.065 0.000 2.658 123 W HA 0.161 4.812 4.660 -0.014 0.000 0.263 123 W C 1.618 178.169 176.519 0.053 0.000 1.274 123 W CA 0.515 57.903 57.345 0.071 0.000 1.343 123 W CB 0.074 29.590 29.460 0.093 0.000 1.106 123 W HN 0.401 nan 8.180 nan 0.000 0.615 124 I N -1.124 119.590 120.570 0.241 0.000 3.941 124 I HA 0.368 4.530 4.170 -0.013 0.000 0.335 124 I C 0.122 176.289 176.117 0.083 0.000 1.402 124 I CA -0.509 60.877 61.300 0.144 0.000 1.112 124 I CB -0.449 37.627 38.000 0.128 0.000 1.043 124 I HN -0.299 nan 8.210 nan 0.000 0.395 125 R N 1.912 122.447 120.500 0.058 0.000 2.491 125 R HA 0.448 4.780 4.340 -0.013 0.000 0.283 125 R C 1.201 177.516 176.300 0.026 0.000 1.072 125 R CA 0.831 56.945 56.100 0.023 0.000 1.048 125 R CB 0.556 30.849 30.300 -0.012 0.000 0.983 125 R HN 0.477 nan 8.270 nan 0.000 0.450 126 G N 1.243 110.055 108.800 0.021 0.000 2.258 126 G HA2 -0.300 3.653 3.960 -0.013 0.000 0.233 126 G HA3 -0.300 3.653 3.960 -0.013 0.000 0.233 126 G C 0.148 175.062 174.900 0.023 0.000 1.006 126 G CA -0.122 44.990 45.100 0.020 0.000 0.620 126 G HN 0.658 nan 8.290 nan 0.000 0.511 127 c N 2.184 120.803 118.600 0.031 0.000 2.601 127 c HA 0.644 5.207 4.570 -0.013 0.000 0.409 127 c C 1.063 175.167 174.090 0.023 0.000 1.293 127 c CA -0.749 55.597 56.329 0.028 0.000 2.101 127 c CB 0.312 42.843 42.510 0.035 0.000 2.639 127 c HN 0.486 nan 8.230 nan 0.000 0.592 128 R N 2.507 123.018 120.500 0.018 0.000 2.216 128 R HA 0.696 5.029 4.340 -0.013 0.000 0.332 128 R C -0.488 175.822 176.300 0.016 0.000 1.056 128 R CA 0.082 56.191 56.100 0.015 0.000 0.901 128 R CB 0.311 30.617 30.300 0.011 0.000 1.039 128 R HN 0.650 nan 8.270 nan 0.000 0.456 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502