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 2hu3_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 0.000 176.633 176.600 0.054 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 2 V N 4.990 124.918 119.914 0.023 0.000 2.318 2 V HA 0.397 4.511 4.120 -0.011 0.000 0.271 2 V C -0.285 175.858 176.094 0.082 0.000 1.030 2 V CA -0.550 61.822 62.300 0.121 0.000 0.844 2 V CB 0.122 32.009 31.823 0.106 0.000 1.015 2 V HN 0.540 nan 8.190 nan 0.000 0.460 3 F N 2.715 122.702 119.950 0.062 0.000 2.459 3 F HA 0.511 5.041 4.527 0.005 0.000 0.346 3 F C 1.409 177.193 175.800 -0.027 0.000 1.128 3 F CA 0.540 58.525 58.000 -0.025 0.000 1.268 3 F CB 0.683 39.604 39.000 -0.131 0.000 1.161 3 F HN 0.556 nan 8.300 nan 0.000 0.583 4 G N 2.075 110.936 108.800 0.101 0.000 2.606 4 G HA2 0.138 4.091 3.960 -0.011 0.000 0.252 4 G HA3 0.138 4.091 3.960 -0.011 0.000 0.252 4 G C 0.875 175.696 174.900 -0.131 0.000 1.206 4 G CA -0.527 44.604 45.100 0.051 0.000 0.861 4 G HN 0.798 nan 8.290 nan 0.000 0.561 5 R N -0.115 120.315 120.500 -0.117 0.000 2.082 5 R HA -0.123 4.211 4.340 -0.011 0.000 0.234 5 R C 2.422 178.631 176.300 -0.153 0.000 1.136 5 R CA 2.154 58.105 56.100 -0.248 0.000 0.935 5 R CB -0.734 29.655 30.300 0.147 0.000 0.842 5 R HN 0.539 nan 8.270 nan 0.000 0.430 6 c N 0.785 119.368 118.600 -0.030 0.000 2.435 6 c HA -0.020 4.544 4.570 -0.011 0.000 0.279 6 c C 2.536 176.622 174.090 -0.007 0.000 1.321 6 c CA 0.672 56.997 56.329 -0.007 0.000 1.752 6 c CB -0.820 41.699 42.510 0.016 0.000 1.959 6 c HN 0.655 nan 8.230 nan 0.000 0.500 7 E N 0.624 120.833 120.200 0.016 0.000 2.085 7 E HA -0.245 4.099 4.350 -0.011 0.000 0.194 7 E C 2.040 178.715 176.600 0.125 0.000 0.994 7 E CA 1.151 57.609 56.400 0.096 0.000 0.801 7 E CB -0.157 29.624 29.700 0.135 0.000 0.743 7 E HN 0.512 nan 8.360 nan 0.000 0.453 8 L N 0.780 121.987 121.223 -0.027 0.000 2.056 8 L HA -0.034 4.300 4.340 -0.011 0.000 0.207 8 L C 2.269 178.994 176.870 -0.242 0.000 1.078 8 L CA 2.040 56.675 54.840 -0.342 0.000 0.749 8 L CB -0.782 40.894 42.059 -0.639 0.000 0.901 8 L HN 0.156 nan 8.230 nan 0.000 0.433 9 A N -0.212 122.516 122.820 -0.153 0.000 1.873 9 A HA -0.227 4.087 4.320 -0.011 0.000 0.218 9 A C 2.477 180.035 177.584 -0.043 0.000 1.193 9 A CA 2.323 54.319 52.037 -0.068 0.000 0.629 9 A CB -1.342 17.653 19.000 -0.008 0.000 0.826 9 A HN 0.582 nan 8.150 nan 0.000 0.447 10 A N -0.371 122.437 122.820 -0.020 0.000 1.908 10 A HA 0.123 4.437 4.320 -0.011 0.000 0.218 10 A C 2.532 180.119 177.584 0.005 0.000 1.181 10 A CA 2.359 54.397 52.037 0.001 0.000 0.627 10 A CB -1.079 17.933 19.000 0.020 0.000 0.818 10 A HN 1.161 nan 8.150 nan 0.000 0.445 11 A N -0.715 122.113 122.820 0.014 0.000 1.902 11 A HA -0.108 4.206 4.320 -0.011 0.000 0.217 11 A C 2.266 179.888 177.584 0.064 0.000 1.181 11 A CA 1.802 53.880 52.037 0.069 0.000 0.623 11 A CB -0.532 18.500 19.000 0.052 0.000 0.818 11 A HN 0.534 nan 8.150 nan 0.000 0.443 12 M N -0.858 118.688 119.600 -0.090 0.000 2.117 12 M HA -0.160 4.313 4.480 -0.011 0.000 0.262 12 M C 2.291 178.536 176.300 -0.093 0.000 1.065 12 M CA 2.066 57.279 55.300 -0.146 0.000 1.114 12 M CB -0.277 32.200 32.600 -0.204 0.000 1.361 12 M HN 0.495 nan 8.290 nan 0.000 0.408 13 K N 0.400 120.768 120.400 -0.054 0.000 2.057 13 K HA -0.169 4.144 4.320 -0.011 0.000 0.206 13 K C 2.187 178.754 176.600 -0.054 0.000 1.050 13 K CA 1.198 57.460 56.287 -0.040 0.000 0.935 13 K CB -0.127 32.363 32.500 -0.017 0.000 0.715 13 K HN 0.151 nan 8.250 nan 0.000 0.439 14 R N -0.033 120.429 120.500 -0.064 0.000 2.120 14 R HA -0.141 4.192 4.340 -0.011 0.000 0.234 14 R C 0.763 176.897 176.300 -0.276 0.000 1.123 14 R CA 1.698 57.702 56.100 -0.160 0.000 0.975 14 R CB -0.150 30.036 30.300 -0.190 0.000 0.866 14 R HN 0.410 nan 8.270 nan 0.000 0.446 15 H N -1.663 117.339 119.070 -0.113 0.000 2.524 15 H HA 0.227 4.775 4.556 -0.013 0.000 0.280 15 H C 0.813 176.037 175.328 -0.173 0.000 1.018 15 H CA 0.615 56.578 56.048 -0.142 0.000 1.165 15 H CB 0.854 30.510 29.762 -0.176 0.000 1.411 15 H HN 0.513 nan 8.280 nan 0.000 0.569 16 G N 0.680 109.438 108.800 -0.070 0.000 2.143 16 G HA2 -0.301 3.652 3.960 -0.011 0.000 0.248 16 G HA3 -0.301 3.652 3.960 -0.011 0.000 0.248 16 G C 0.914 175.757 174.900 -0.095 0.000 0.991 16 G CA 0.481 45.547 45.100 -0.056 0.000 0.689 16 G HN 0.387 nan 8.290 nan 0.000 0.522 17 L N 1.559 122.647 121.223 -0.225 0.000 2.418 17 L HA 0.252 4.586 4.340 -0.011 0.000 0.218 17 L C 1.384 178.129 176.870 -0.209 0.000 1.125 17 L CA 1.064 55.627 54.840 -0.461 0.000 0.835 17 L CB -0.123 41.436 42.059 -0.833 0.000 0.953 17 L HN 0.482 nan 8.230 nan 0.000 0.454 18 D N -0.886 119.491 120.400 -0.038 0.000 2.371 18 D HA -0.060 4.574 4.640 -0.011 0.000 0.256 18 D C 0.306 176.706 176.300 0.167 0.000 1.193 18 D CA 0.092 54.153 54.000 0.101 0.000 0.881 18 D CB 0.457 41.297 40.800 0.067 0.000 1.143 18 D HN 0.099 nan 8.370 nan 0.000 0.473 19 N N 0.688 119.545 118.700 0.261 0.000 2.800 19 N HA -0.262 4.471 4.740 -0.011 0.000 0.250 19 N C -1.036 174.616 175.510 0.237 0.000 1.078 19 N CA 0.329 53.511 53.050 0.221 0.000 0.804 19 N CB -2.054 36.500 38.487 0.112 0.000 1.135 19 N HN 0.650 nan 8.380 nan 0.000 0.565 20 Y N 1.843 122.280 120.300 0.228 0.000 2.544 20 Y HA 0.169 4.713 4.550 -0.010 0.000 0.330 20 Y C 1.178 177.271 175.900 0.321 0.000 1.136 20 Y CA 0.307 58.519 58.100 0.187 0.000 1.417 20 Y CB 0.452 38.940 38.460 0.046 0.000 1.229 20 Y HN 0.105 nan 8.280 nan 0.000 0.532 21 R N 3.841 124.186 120.500 -0.258 0.000 3.758 21 R HA -0.212 4.121 4.340 -0.011 0.000 0.299 21 R C 0.977 177.291 176.300 0.022 0.000 1.182 21 R CA 1.016 57.089 56.100 -0.046 0.000 0.809 21 R CB -2.183 28.222 30.300 0.176 0.000 1.249 21 R HN 1.444 nan 8.270 nan 0.000 0.497 22 G N -1.561 107.226 108.800 -0.022 0.000 2.159 22 G HA2 -0.372 3.581 3.960 -0.011 0.000 0.256 22 G HA3 -0.372 3.581 3.960 -0.011 0.000 0.256 22 G C -0.232 174.544 174.900 -0.208 0.000 0.977 22 G CA 0.467 45.487 45.100 -0.134 0.000 0.652 22 G HN 0.371 nan 8.290 nan 0.000 0.531 23 Y N 2.365 122.727 120.300 0.105 0.000 2.404 23 Y HA 0.519 5.063 4.550 -0.011 0.000 0.344 23 Y C 1.277 177.281 175.900 0.173 0.000 0.970 23 Y CA -0.224 57.895 58.100 0.032 0.000 1.180 23 Y CB 1.091 39.401 38.460 -0.249 0.000 1.138 23 Y HN 0.386 nan 8.280 nan 0.000 0.510 24 S N 2.440 118.267 115.700 0.210 0.000 2.580 24 S HA -0.041 4.423 4.470 -0.011 0.000 0.266 24 S C 1.189 175.980 174.600 0.319 0.000 1.354 24 S CA -0.708 57.628 58.200 0.226 0.000 1.008 24 S CB 0.699 63.991 63.200 0.153 0.000 0.898 24 S HN 0.759 nan 8.310 nan 0.000 0.555 25 L N 2.614 124.012 121.223 0.291 0.000 2.043 25 L HA 0.072 4.406 4.340 -0.011 0.000 0.212 25 L C 2.442 179.472 176.870 0.266 0.000 1.075 25 L CA 2.485 57.507 54.840 0.303 0.000 0.752 25 L CB -1.557 40.607 42.059 0.175 0.000 0.891 25 L HN 1.002 nan 8.230 nan 0.000 0.432 26 G N -0.960 107.978 108.800 0.229 0.000 2.432 26 G HA2 -0.299 3.655 3.960 -0.011 0.000 0.219 26 G HA3 -0.299 3.655 3.960 -0.011 0.000 0.219 26 G C 1.493 176.519 174.900 0.210 0.000 1.135 26 G CA 0.759 46.017 45.100 0.263 0.000 0.767 26 G HN 0.478 nan 8.290 nan 0.000 0.550 27 N N 0.268 119.062 118.700 0.157 0.000 2.069 27 N HA -0.128 4.605 4.740 -0.011 0.000 0.191 27 N C 1.996 177.411 175.510 -0.159 0.000 1.031 27 N CA 1.317 54.410 53.050 0.071 0.000 0.852 27 N CB -0.298 38.188 38.487 -0.002 0.000 1.018 27 N HN 0.593 nan 8.380 nan 0.000 0.423 28 W N 1.156 122.416 121.300 -0.067 0.000 2.381 28 W HA -0.045 4.609 4.660 -0.011 0.000 0.301 28 W C 2.383 178.778 176.519 -0.207 0.000 1.205 28 W CA 0.099 57.312 57.345 -0.220 0.000 1.285 28 W CB -0.717 28.618 29.460 -0.209 0.000 1.133 28 W HN -0.187 nan 8.180 nan 0.000 0.521 29 V N -0.408 119.554 119.914 0.080 0.000 2.358 29 V HA -0.335 3.779 4.120 -0.011 0.000 0.246 29 V C 2.200 178.143 176.094 -0.250 0.000 1.047 29 V CA 1.711 64.011 62.300 0.000 0.000 1.035 29 V CB -1.249 30.633 31.823 0.098 0.000 0.658 29 V HN 0.429 nan 8.190 nan 0.000 0.452 30 c N 0.470 118.770 118.600 -0.499 0.000 2.413 30 c HA -0.152 4.412 4.570 -0.011 0.000 0.276 30 c C 3.109 176.901 174.090 -0.497 0.000 1.236 30 c CA 1.014 56.759 56.329 -0.974 0.000 1.735 30 c CB -1.225 40.944 42.510 -0.567 0.000 2.031 30 c HN 0.588 nan 8.230 nan 0.000 0.474 31 A N 0.364 123.061 122.820 -0.205 0.000 1.883 31 A HA 0.049 4.362 4.320 -0.011 0.000 0.217 31 A C 2.489 179.956 177.584 -0.195 0.000 1.186 31 A CA 2.443 54.393 52.037 -0.146 0.000 0.624 31 A CB -1.258 17.536 19.000 -0.343 0.000 0.822 31 A HN 0.886 nan 8.150 nan 0.000 0.444 32 A N -0.118 122.593 122.820 -0.182 0.000 1.933 32 A HA -0.159 4.154 4.320 -0.011 0.000 0.218 32 A C 2.051 179.506 177.584 -0.214 0.000 1.175 32 A CA 2.421 54.408 52.037 -0.083 0.000 0.628 32 A CB -0.434 18.601 19.000 0.059 0.000 0.814 32 A HN 0.518 nan 8.150 nan 0.000 0.444 33 K N -0.554 119.534 120.400 -0.520 0.000 2.009 33 K HA -0.138 4.175 4.320 -0.011 0.000 0.210 33 K C 1.264 177.382 176.600 -0.803 0.000 1.049 33 K CA 2.047 57.642 56.287 -1.154 0.000 0.929 33 K CB -0.616 30.870 32.500 -1.690 0.000 0.714 33 K HN 0.361 nan 8.250 nan 0.000 0.440 34 F N 1.072 120.827 119.950 -0.326 0.000 2.615 34 F HA 0.149 4.670 4.527 -0.009 0.000 0.297 34 F C 2.054 177.791 175.800 -0.105 0.000 1.124 34 F CA 0.469 58.357 58.000 -0.186 0.000 1.451 34 F CB -0.086 38.829 39.000 -0.143 0.000 1.103 34 F HN 0.077 nan 8.300 nan 0.000 0.569 35 E N -0.177 120.046 120.200 0.038 0.000 2.076 35 E HA -0.071 4.273 4.350 -0.011 0.000 0.190 35 E C 1.945 178.563 176.600 0.029 0.000 0.979 35 E CA 1.667 58.107 56.400 0.066 0.000 0.807 35 E CB -0.288 29.461 29.700 0.082 0.000 0.761 35 E HN 0.407 nan 8.360 nan 0.000 0.454 36 S N -0.901 114.781 115.700 -0.030 0.000 2.817 36 S HA 0.093 4.557 4.470 -0.011 0.000 0.262 36 S C 0.497 175.061 174.600 -0.060 0.000 1.051 36 S CA 0.121 58.314 58.200 -0.010 0.000 1.185 36 S CB 0.225 63.447 63.200 0.038 0.000 1.152 36 S HN 0.045 nan 8.310 nan 0.000 0.653 37 N N 1.276 119.849 118.700 -0.211 0.000 2.708 37 N HA -0.225 4.508 4.740 -0.011 0.000 0.249 37 N C -0.468 174.921 175.510 -0.201 0.000 1.097 37 N CA 0.974 53.815 53.050 -0.347 0.000 0.710 37 N CB -2.249 36.137 38.487 -0.168 0.000 1.032 37 N HN 0.607 nan 8.380 nan 0.000 0.551 38 F N -3.963 115.971 119.950 -0.025 0.000 2.884 38 F HA -0.254 4.266 4.527 -0.012 0.000 0.294 38 F C 0.760 176.628 175.800 0.112 0.000 0.723 38 F CA 0.554 58.570 58.000 0.028 0.000 1.294 38 F CB -2.141 36.901 39.000 0.071 0.000 1.551 38 F HN 0.367 nan 8.300 nan 0.000 0.363 39 N N 1.051 119.881 118.700 0.215 0.000 2.439 39 N HA 0.275 5.008 4.740 -0.011 0.000 0.249 39 N C 1.239 176.843 175.510 0.157 0.000 1.003 39 N CA 0.678 53.832 53.050 0.174 0.000 0.942 39 N CB 1.237 39.786 38.487 0.104 0.000 1.115 39 N HN 0.238 nan 8.380 nan 0.000 0.505 40 T N 0.847 115.515 114.554 0.190 0.000 2.929 40 T HA -0.140 4.203 4.350 -0.011 0.000 0.271 40 T C 0.984 175.756 174.700 0.121 0.000 1.085 40 T CA 1.244 63.438 62.100 0.157 0.000 1.125 40 T CB -0.069 68.911 68.868 0.186 0.000 0.874 40 T HN 0.580 nan 8.240 nan 0.000 0.494 41 Q N 0.832 120.695 119.800 0.105 0.000 2.360 41 Q HA 0.463 4.797 4.340 -0.011 0.000 0.202 41 Q C 0.817 176.864 176.000 0.079 0.000 0.915 41 Q CA -0.182 55.675 55.803 0.091 0.000 0.943 41 Q CB 0.123 28.904 28.738 0.072 0.000 1.064 41 Q HN 0.706 nan 8.270 nan 0.000 0.511 42 A N 1.872 124.736 122.820 0.073 0.000 2.546 42 A HA 0.240 4.553 4.320 -0.011 0.000 0.243 42 A C 0.443 178.038 177.584 0.019 0.000 1.063 42 A CA 0.378 52.442 52.037 0.044 0.000 0.757 42 A CB 0.086 19.113 19.000 0.046 0.000 0.991 42 A HN 0.239 nan 8.150 nan 0.000 0.503 43 T N 0.488 115.021 114.554 -0.035 0.000 2.909 43 T HA 0.711 5.055 4.350 -0.011 0.000 0.299 43 T C -0.970 173.653 174.700 -0.128 0.000 1.073 43 T CA -1.078 60.932 62.100 -0.150 0.000 0.999 43 T CB 1.588 70.345 68.868 -0.184 0.000 1.098 43 T HN 0.587 nan 8.240 nan 0.000 0.477 44 N N 0.972 119.566 118.700 -0.175 0.000 2.369 44 N HA 0.365 5.098 4.740 -0.011 0.000 0.287 44 N C -1.357 174.082 175.510 -0.118 0.000 1.067 44 N CA -0.734 52.254 53.050 -0.103 0.000 0.888 44 N CB 2.977 41.435 38.487 -0.047 0.000 1.616 44 N HN 0.610 nan 8.380 nan 0.000 0.482 45 R N 1.196 121.649 120.500 -0.080 0.000 2.308 45 R HA 0.310 4.643 4.340 -0.011 0.000 0.305 45 R C -0.450 175.831 176.300 -0.031 0.000 1.053 45 R CA -0.110 55.954 56.100 -0.059 0.000 0.957 45 R CB 0.287 30.562 30.300 -0.040 0.000 1.022 45 R HN 0.543 nan 8.270 nan 0.000 0.461 46 N N 0.157 118.844 118.700 -0.021 0.000 2.489 46 N HA 0.111 4.845 4.740 -0.011 0.000 0.284 46 N C 0.703 176.209 175.510 -0.005 0.000 1.158 46 N CA -0.134 52.913 53.050 -0.005 0.000 0.965 46 N CB 1.408 39.899 38.487 0.007 0.000 1.195 46 N HN 0.737 nan 8.380 nan 0.000 0.506 47 T N -2.214 112.339 114.554 -0.001 0.000 2.737 47 T HA -0.255 4.089 4.350 -0.011 0.000 0.269 47 T C 1.212 175.908 174.700 -0.007 0.000 1.040 47 T CA 1.639 63.737 62.100 -0.003 0.000 1.142 47 T CB -0.390 68.479 68.868 0.001 0.000 0.861 47 T HN 0.715 nan 8.240 nan 0.000 0.456 48 D N 1.363 121.759 120.400 -0.007 0.000 2.371 48 D HA 0.168 4.802 4.640 -0.011 0.000 0.221 48 D C 1.745 178.031 176.300 -0.023 0.000 0.986 48 D CA 0.895 54.885 54.000 -0.017 0.000 0.899 48 D CB -0.813 39.975 40.800 -0.020 0.000 0.902 48 D HN 0.714 nan 8.370 nan 0.000 0.530 49 G N -0.074 108.716 108.800 -0.016 0.000 2.213 49 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.236 49 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.236 49 G C 0.464 175.358 174.900 -0.010 0.000 0.991 49 G CA 0.418 45.509 45.100 -0.015 0.000 0.629 49 G HN 0.827 nan 8.290 nan 0.000 0.517 50 S N -0.250 115.443 115.700 -0.011 0.000 2.608 50 S HA 0.701 5.165 4.470 -0.011 0.000 0.261 50 S C 0.072 174.681 174.600 0.015 0.000 1.314 50 S CA 0.839 59.046 58.200 0.011 0.000 0.992 50 S CB 1.809 65.012 63.200 0.005 0.000 0.935 50 S HN 0.759 nan 8.310 nan 0.000 0.564 51 T N 1.148 115.730 114.554 0.046 0.000 2.900 51 T HA 0.495 4.839 4.350 -0.011 0.000 0.295 51 T C -1.622 173.017 174.700 -0.102 0.000 1.044 51 T CA -0.714 61.325 62.100 -0.102 0.000 0.995 51 T CB 1.487 70.214 68.868 -0.235 0.000 1.072 51 T HN 0.619 nan 8.240 nan 0.000 0.473 52 D N 1.269 121.543 120.400 -0.211 0.000 2.168 52 D HA 0.478 5.111 4.640 -0.011 0.000 0.246 52 D C -1.013 175.129 176.300 -0.263 0.000 1.050 52 D CA -0.035 53.926 54.000 -0.064 0.000 0.857 52 D CB 1.121 41.932 40.800 0.019 0.000 1.169 52 D HN 0.414 nan 8.370 nan 0.000 0.453 53 Y N 0.225 120.585 120.300 0.099 0.000 2.391 53 Y HA 0.530 5.072 4.550 -0.012 0.000 0.341 53 Y C 1.022 176.973 175.900 0.085 0.000 0.965 53 Y CA -0.431 57.718 58.100 0.082 0.000 1.067 53 Y CB 2.241 40.746 38.460 0.075 0.000 1.199 53 Y HN 0.642 nan 8.280 nan 0.000 0.450 54 G N 1.568 110.490 108.800 0.203 0.000 2.660 54 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.215 54 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.215 54 G C 0.707 175.673 174.900 0.110 0.000 1.345 54 G CA -0.220 44.969 45.100 0.148 0.000 0.877 54 G HN 1.059 nan 8.290 nan 0.000 0.549 55 I N -1.976 118.639 120.570 0.075 0.000 2.335 55 I HA 0.105 4.268 4.170 -0.011 0.000 0.251 55 I C 2.061 178.199 176.117 0.035 0.000 1.129 55 I CA 1.749 63.077 61.300 0.046 0.000 1.402 55 I CB -0.313 37.671 38.000 -0.026 0.000 1.069 55 I HN 0.288 nan 8.210 nan 0.000 0.424 56 L N 0.722 121.984 121.223 0.065 0.000 2.857 56 L HA 0.243 4.577 4.340 -0.011 0.000 0.249 56 L C 0.072 177.134 176.870 0.321 0.000 1.172 56 L CA -0.131 54.777 54.840 0.113 0.000 0.980 56 L CB 0.040 42.133 42.059 0.058 0.000 1.299 56 L HN 0.231 nan 8.230 nan 0.000 0.535 57 Q N 1.112 121.049 119.800 0.227 0.000 2.443 57 Q HA -0.180 4.154 4.340 -0.011 0.000 0.337 57 Q C -0.233 175.930 176.000 0.272 0.000 1.401 57 Q CA 0.962 56.899 55.803 0.223 0.000 0.943 57 Q CB -1.635 27.217 28.738 0.189 0.000 1.177 57 Q HN 0.497 nan 8.270 nan 0.000 0.394 58 I N 1.927 122.666 120.570 0.281 0.000 2.416 58 I HA 0.001 4.164 4.170 -0.011 0.000 0.288 58 I C 1.013 177.336 176.117 0.344 0.000 1.051 58 I CA -0.291 61.165 61.300 0.261 0.000 1.375 58 I CB 0.638 38.762 38.000 0.207 0.000 1.407 58 I HN 0.264 nan 8.210 nan 0.000 0.516 59 N N 3.455 122.384 118.700 0.383 0.000 2.498 59 N HA 0.106 4.839 4.740 -0.011 0.000 0.287 59 N C 0.599 176.322 175.510 0.355 0.000 1.097 59 N CA -0.643 52.618 53.050 0.353 0.000 0.973 59 N CB 1.426 40.080 38.487 0.279 0.000 1.153 59 N HN 0.552 nan 8.380 nan 0.000 0.472 60 S N 1.230 117.096 115.700 0.276 0.000 2.555 60 S HA -0.120 4.344 4.470 -0.011 0.000 0.230 60 S C 1.713 176.308 174.600 -0.008 0.000 0.978 60 S CA 0.137 58.438 58.200 0.168 0.000 0.934 60 S CB -0.307 63.025 63.200 0.219 0.000 0.766 60 S HN 0.661 nan 8.310 nan 0.000 0.533 61 R N 0.473 120.930 120.500 -0.071 0.000 2.096 61 R HA 0.025 4.359 4.340 -0.011 0.000 0.235 61 R C 1.166 177.060 176.300 -0.677 0.000 1.127 61 R CA 1.811 57.700 56.100 -0.351 0.000 0.968 61 R CB -0.509 29.603 30.300 -0.314 0.000 0.861 61 R HN 0.649 nan 8.270 nan 0.000 0.440 62 W N -3.287 117.776 121.300 -0.395 0.000 3.097 62 W HA 0.250 4.903 4.660 -0.012 0.000 0.245 62 W C 1.178 177.259 176.519 -0.729 0.000 1.120 62 W CA -0.579 56.287 57.345 -0.799 0.000 1.468 62 W CB -0.023 28.514 29.460 -1.539 0.000 0.851 62 W HN -0.012 nan 8.180 nan 0.000 0.692 63 W N -0.378 121.042 121.300 0.200 0.000 2.842 63 W HA 0.261 4.915 4.660 -0.011 0.000 0.267 63 W C 0.663 177.218 176.519 0.060 0.000 1.219 63 W CA -0.028 57.393 57.345 0.127 0.000 1.458 63 W CB 0.048 29.569 29.460 0.103 0.000 1.006 63 W HN -0.318 nan 8.180 nan 0.000 0.603 64 c N -0.747 117.969 118.600 0.194 0.000 3.171 64 c HA 0.657 5.220 4.570 -0.011 0.000 0.308 64 c C -0.649 173.439 174.090 -0.003 0.000 1.334 64 c CA -1.339 55.033 56.329 0.072 0.000 1.473 64 c CB 0.968 43.487 42.510 0.015 0.000 1.866 64 c HN 0.144 nan 8.230 nan 0.000 0.465 65 N N 0.892 119.566 118.700 -0.043 0.000 2.426 65 N HA 0.483 5.216 4.740 -0.011 0.000 0.275 65 N C 0.119 175.573 175.510 -0.093 0.000 1.019 65 N CA -0.026 52.991 53.050 -0.056 0.000 0.941 65 N CB 1.043 39.505 38.487 -0.042 0.000 1.123 65 N HN 0.865 nan 8.380 nan 0.000 0.486 66 D N 2.035 122.397 120.400 -0.063 0.000 2.469 66 D HA 0.191 4.825 4.640 -0.011 0.000 0.213 66 D C 1.089 177.386 176.300 -0.005 0.000 1.135 66 D CA 0.223 54.195 54.000 -0.045 0.000 0.834 66 D CB -0.342 40.475 40.800 0.028 0.000 1.009 66 D HN 0.680 nan 8.370 nan 0.000 0.507 67 G N 2.003 110.794 108.800 -0.015 0.000 2.189 67 G HA2 -0.396 3.558 3.960 -0.011 0.000 0.267 67 G HA3 -0.396 3.558 3.960 -0.011 0.000 0.267 67 G C 0.909 175.806 174.900 -0.005 0.000 0.975 67 G CA 0.628 45.721 45.100 -0.012 0.000 0.644 67 G HN 0.656 nan 8.290 nan 0.000 0.537 68 R N -1.138 119.365 120.500 0.006 0.000 2.616 68 R HA 0.438 4.771 4.340 -0.011 0.000 0.427 68 R C -0.255 176.045 176.300 -0.000 0.000 1.030 68 R CA 0.290 56.395 56.100 0.008 0.000 1.133 68 R CB -0.004 30.312 30.300 0.027 0.000 1.444 68 R HN 0.148 nan 8.270 nan 0.000 0.578 69 T N 2.677 117.220 114.554 -0.017 0.000 3.155 69 T HA 0.349 4.692 4.350 -0.011 0.000 0.384 69 T C -2.625 172.030 174.700 -0.075 0.000 1.351 69 T CA -1.567 60.508 62.100 -0.041 0.000 1.198 69 T CB 1.542 70.386 68.868 -0.040 0.000 1.106 69 T HN -0.024 nan 8.240 nan 0.000 0.564 70 P HA 0.245 nan 4.420 nan 0.000 0.262 70 P C 1.131 178.362 177.300 -0.115 0.000 1.182 70 P CA 0.959 64.012 63.100 -0.078 0.000 0.761 70 P CB 0.342 32.006 31.700 -0.060 0.000 0.795 71 G N 1.741 110.468 108.800 -0.122 0.000 2.148 71 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.254 71 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.254 71 G C 0.398 175.153 174.900 -0.242 0.000 0.981 71 G CA 0.321 45.327 45.100 -0.157 0.000 0.670 71 G HN 0.799 nan 8.290 nan 0.000 0.528 72 S N -0.584 114.970 115.700 -0.244 0.000 2.669 72 S HA 0.875 5.339 4.470 -0.011 0.000 0.270 72 S C 0.511 174.931 174.600 -0.300 0.000 1.225 72 S CA -0.617 57.374 58.200 -0.348 0.000 0.991 72 S CB 2.036 65.077 63.200 -0.264 0.000 0.987 72 S HN 0.457 nan 8.310 nan 0.000 0.552 73 R N 0.480 120.767 120.500 -0.355 0.000 2.923 73 R HA 0.498 4.832 4.340 -0.011 0.000 0.252 73 R C -0.854 175.380 176.300 -0.110 0.000 1.130 73 R CA -0.824 55.164 56.100 -0.187 0.000 1.043 73 R CB 0.320 30.554 30.300 -0.109 0.000 1.205 73 R HN 0.801 nan 8.270 nan 0.000 0.495 74 N N 1.123 119.802 118.700 -0.034 0.000 2.733 74 N HA 0.171 4.905 4.740 -0.011 0.000 0.271 74 N C 0.089 175.641 175.510 0.069 0.000 1.720 74 N CA -0.016 53.045 53.050 0.019 0.000 0.803 74 N CB 0.109 38.599 38.487 0.004 0.000 1.208 74 N HN 0.519 nan 8.380 nan 0.000 0.498 75 L N -0.550 120.736 121.223 0.106 0.000 2.395 75 L HA 0.043 4.376 4.340 -0.011 0.000 0.218 75 L C 1.360 178.374 176.870 0.240 0.000 1.130 75 L CA 0.604 55.540 54.840 0.159 0.000 0.826 75 L CB -0.039 42.092 42.059 0.119 0.000 0.941 75 L HN 0.445 nan 8.230 nan 0.000 0.451 76 c N 0.083 118.849 118.600 0.278 0.000 2.562 76 c HA 0.097 4.660 4.570 -0.011 0.000 0.266 76 c C 0.948 175.100 174.090 0.103 0.000 1.382 76 c CA -0.555 55.888 56.329 0.190 0.000 1.742 76 c CB -1.386 41.236 42.510 0.187 0.000 1.812 76 c HN 0.627 nan 8.230 nan 0.000 0.559 77 N N 1.518 120.270 118.700 0.087 0.000 2.727 77 N HA -0.182 4.552 4.740 -0.011 0.000 0.251 77 N C -0.599 174.928 175.510 0.028 0.000 1.040 77 N CA 1.491 54.569 53.050 0.047 0.000 0.712 77 N CB -1.519 36.993 38.487 0.041 0.000 0.912 77 N HN 0.774 nan 8.380 nan 0.000 0.545 78 I N -4.274 116.310 120.570 0.023 0.000 2.913 78 I HA 0.630 4.794 4.170 -0.011 0.000 0.302 78 I C -2.764 173.337 176.117 -0.027 0.000 1.246 78 I CA -2.330 58.970 61.300 -0.001 0.000 1.010 78 I CB 2.928 40.929 38.000 0.001 0.000 1.259 78 I HN -0.298 nan 8.210 nan 0.000 0.434 79 P HA 0.149 nan 4.420 nan 0.000 0.271 79 P C 0.563 177.775 177.300 -0.148 0.000 1.216 79 P CA -0.152 62.896 63.100 -0.086 0.000 0.776 79 P CB 1.198 32.857 31.700 -0.067 0.000 0.881 80 c N 1.776 120.209 118.600 -0.278 0.000 2.403 80 c HA -0.148 4.415 4.570 -0.011 0.000 0.279 80 c C 2.956 176.781 174.090 -0.442 0.000 1.269 80 c CA 1.842 57.838 56.329 -0.555 0.000 1.774 80 c CB -1.921 39.818 42.510 -1.285 0.000 1.993 80 c HN 0.721 nan 8.230 nan 0.000 0.496 81 S N 1.993 117.537 115.700 -0.261 0.000 2.419 81 S HA -0.146 4.318 4.470 -0.011 0.000 0.235 81 S C 1.921 176.494 174.600 -0.045 0.000 1.019 81 S CA 1.389 59.532 58.200 -0.095 0.000 0.982 81 S CB -0.549 62.624 63.200 -0.045 0.000 0.789 81 S HN 0.668 nan 8.310 nan 0.000 0.490 82 A N 1.734 124.520 122.820 -0.057 0.000 2.076 82 A HA 0.165 4.479 4.320 -0.011 0.000 0.220 82 A C 2.116 179.694 177.584 -0.011 0.000 1.160 82 A CA 1.178 53.199 52.037 -0.027 0.000 0.653 82 A CB -0.775 18.206 19.000 -0.031 0.000 0.801 82 A HN 0.604 nan 8.150 nan 0.000 0.455 83 L N -0.837 120.381 121.223 -0.009 0.000 2.610 83 L HA 0.071 4.404 4.340 -0.011 0.000 0.232 83 L C 1.398 178.316 176.870 0.079 0.000 1.149 83 L CA 0.167 55.029 54.840 0.037 0.000 0.872 83 L CB -0.172 41.932 42.059 0.074 0.000 0.992 83 L HN 0.349 nan 8.230 nan 0.000 0.447 84 L N -1.805 119.465 121.223 0.078 0.000 2.640 84 L HA 0.158 4.492 4.340 -0.011 0.000 0.230 84 L C 1.323 178.239 176.870 0.077 0.000 1.123 84 L CA -0.163 54.736 54.840 0.100 0.000 0.900 84 L CB 0.197 42.327 42.059 0.118 0.000 1.146 84 L HN 0.075 nan 8.230 nan 0.000 0.484 85 S N 0.181 115.914 115.700 0.055 0.000 2.573 85 S HA -0.024 4.439 4.470 -0.011 0.000 0.277 85 S C 1.584 176.231 174.600 0.077 0.000 1.346 85 S CA 0.243 58.473 58.200 0.049 0.000 1.034 85 S CB 1.052 64.268 63.200 0.027 0.000 0.879 85 S HN 0.410 nan 8.310 nan 0.000 0.528 86 S N 1.910 117.651 115.700 0.067 0.000 2.419 86 S HA -0.081 4.383 4.470 -0.011 0.000 0.233 86 S C 0.541 175.226 174.600 0.142 0.000 1.016 86 S CA 0.649 58.900 58.200 0.086 0.000 0.974 86 S CB -0.337 62.869 63.200 0.010 0.000 0.786 86 S HN 0.806 nan 8.310 nan 0.000 0.492 87 D N 1.935 122.386 120.400 0.086 0.000 2.295 87 D HA 0.161 4.795 4.640 -0.011 0.000 0.248 87 D C 1.032 177.327 176.300 -0.008 0.000 1.154 87 D CA -0.534 53.505 54.000 0.067 0.000 0.857 87 D CB 0.906 41.730 40.800 0.041 0.000 1.117 87 D HN 0.481 nan 8.370 nan 0.000 0.468 88 I N 1.073 121.585 120.570 -0.097 0.000 3.646 88 I HA -0.013 4.151 4.170 -0.011 0.000 0.301 88 I C 1.206 177.088 176.117 -0.391 0.000 1.276 88 I CA -0.220 60.935 61.300 -0.241 0.000 1.254 88 I CB -0.127 37.665 38.000 -0.346 0.000 1.020 88 I HN 0.091 nan 8.210 nan 0.000 0.473 89 T N 1.970 116.286 114.554 -0.398 0.000 2.635 89 T HA -0.235 4.109 4.350 -0.011 0.000 0.267 89 T C 2.137 176.719 174.700 -0.197 0.000 1.040 89 T CA 2.231 64.128 62.100 -0.337 0.000 1.156 89 T CB -0.285 68.527 68.868 -0.094 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.430 90 A N 1.037 123.782 122.820 -0.124 0.000 1.898 90 A HA -0.066 4.248 4.320 -0.011 0.000 0.216 90 A C 2.643 180.169 177.584 -0.097 0.000 1.181 90 A CA 1.907 53.894 52.037 -0.084 0.000 0.620 90 A CB -0.878 18.095 19.000 -0.046 0.000 0.819 90 A HN 0.430 nan 8.150 nan 0.000 0.442 91 S N -0.439 115.195 115.700 -0.110 0.000 2.370 91 S HA -0.143 4.321 4.470 -0.011 0.000 0.226 91 S C 1.918 176.414 174.600 -0.173 0.000 1.033 91 S CA 1.515 59.653 58.200 -0.102 0.000 1.011 91 S CB -0.450 62.696 63.200 -0.090 0.000 0.852 91 S HN 0.352 nan 8.310 nan 0.000 0.457 92 V N 2.520 122.275 119.914 -0.265 0.000 2.295 92 V HA -0.216 3.898 4.120 -0.011 0.000 0.246 92 V C 1.884 177.785 176.094 -0.320 0.000 1.049 92 V CA 1.790 63.876 62.300 -0.356 0.000 1.024 92 V CB -0.938 30.647 31.823 -0.398 0.000 0.648 92 V HN 0.514 nan 8.190 nan 0.000 0.447 93 N N -0.927 117.637 118.700 -0.226 0.000 2.166 93 N HA -0.219 4.515 4.740 -0.011 0.000 0.186 93 N C 1.908 177.322 175.510 -0.160 0.000 1.019 93 N CA 1.523 54.463 53.050 -0.183 0.000 0.856 93 N CB -0.279 38.145 38.487 -0.105 0.000 0.993 93 N HN 0.511 nan 8.380 nan 0.000 0.426 94 c N 0.873 119.398 118.600 -0.125 0.000 2.466 94 c HA 0.127 4.691 4.570 -0.011 0.000 0.278 94 c C 2.898 176.882 174.090 -0.177 0.000 1.288 94 c CA 0.780 57.047 56.329 -0.104 0.000 1.722 94 c CB -1.138 41.348 42.510 -0.039 0.000 2.017 94 c HN 0.468 nan 8.230 nan 0.000 0.488 95 A N 0.413 123.152 122.820 -0.136 0.000 1.940 95 A HA -0.214 4.099 4.320 -0.011 0.000 0.219 95 A C 2.185 179.726 177.584 -0.072 0.000 1.176 95 A CA 1.930 53.965 52.037 -0.003 0.000 0.631 95 A CB -0.593 18.364 19.000 -0.071 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.487 119.734 120.400 -0.299 0.000 2.097 96 K HA -0.163 4.150 4.320 -0.011 0.000 0.206 96 K C 2.203 178.779 176.600 -0.040 0.000 1.049 96 K CA 1.619 57.689 56.287 -0.361 0.000 0.933 96 K CB -0.129 31.937 32.500 -0.724 0.000 0.717 96 K HN 0.536 nan 8.250 nan 0.000 0.442 97 K N 1.250 121.591 120.400 -0.098 0.000 2.057 97 K HA -0.092 4.222 4.320 -0.011 0.000 0.206 97 K C 2.018 178.494 176.600 -0.206 0.000 1.050 97 K CA 1.038 57.286 56.287 -0.064 0.000 0.935 97 K CB -0.006 32.484 32.500 -0.016 0.000 0.715 97 K HN 0.031 nan 8.250 nan 0.000 0.439 98 I N 0.521 120.789 120.570 -0.504 0.000 2.179 98 I HA -0.249 3.915 4.170 -0.011 0.000 0.242 98 I C 2.272 178.203 176.117 -0.310 0.000 1.088 98 I CA 0.901 61.712 61.300 -0.814 0.000 1.357 98 I CB -0.187 37.131 38.000 -1.136 0.000 1.051 98 I HN 0.041 nan 8.210 nan 0.000 0.409 99 V N -0.155 119.765 119.914 0.009 0.000 3.141 99 V HA -0.154 3.959 4.120 -0.011 0.000 0.265 99 V C 1.990 178.162 176.094 0.130 0.000 1.126 99 V CA 1.812 64.201 62.300 0.148 0.000 1.141 99 V CB -0.109 31.962 31.823 0.415 0.000 0.743 99 V HN 0.364 nan 8.190 nan 0.000 0.492 100 S N -0.604 115.168 115.700 0.120 0.000 2.575 100 S HA -0.011 4.453 4.470 -0.011 0.000 0.215 100 S C 1.335 175.970 174.600 0.059 0.000 0.966 100 S CA 0.617 58.883 58.200 0.111 0.000 0.911 100 S CB -0.011 63.276 63.200 0.145 0.000 0.780 100 S HN 0.743 nan 8.310 nan 0.000 0.514 101 D N 0.808 121.225 120.400 0.029 0.000 2.347 101 D HA 0.130 4.763 4.640 -0.011 0.000 0.215 101 D C 1.451 177.755 176.300 0.006 0.000 0.976 101 D CA 1.105 55.124 54.000 0.033 0.000 0.884 101 D CB 0.006 40.846 40.800 0.068 0.000 0.915 101 D HN 0.435 nan 8.370 nan 0.000 0.526 102 G N -0.294 108.512 108.800 0.010 0.000 3.006 102 G HA2 -0.210 3.744 3.960 -0.011 0.000 0.195 102 G HA3 -0.210 3.744 3.960 -0.011 0.000 0.195 102 G C 0.849 175.762 174.900 0.022 0.000 1.034 102 G CA -0.068 45.040 45.100 0.012 0.000 0.807 102 G HN 0.313 nan 8.290 nan 0.000 0.469 103 N N 1.251 119.957 118.700 0.009 0.000 2.235 103 N HA 0.423 5.157 4.740 -0.011 0.000 0.209 103 N C 1.405 176.935 175.510 0.033 0.000 1.122 103 N CA 0.533 53.599 53.050 0.026 0.000 0.845 103 N CB 1.003 39.498 38.487 0.014 0.000 1.004 103 N HN 0.986 nan 8.380 nan 0.000 0.499 104 G N 1.940 110.758 108.800 0.030 0.000 2.582 104 G HA2 -0.379 3.575 3.960 -0.011 0.000 0.288 104 G HA3 -0.379 3.575 3.960 -0.011 0.000 0.288 104 G C 0.663 175.417 174.900 -0.243 0.000 1.247 104 G CA 0.142 45.244 45.100 0.004 0.000 0.972 104 G HN 0.184 nan 8.290 nan 0.000 0.557 105 M N 1.595 120.751 119.600 -0.740 0.000 2.659 105 M HA 0.028 4.502 4.480 -0.011 0.000 0.243 105 M C 2.029 178.152 176.300 -0.294 0.000 1.111 105 M CA 0.567 55.299 55.300 -0.948 0.000 1.070 105 M CB -0.370 30.720 32.600 -2.516 0.000 1.525 105 M HN 0.484 nan 8.290 nan 0.000 0.517 106 N N 1.149 119.856 118.700 0.012 0.000 2.443 106 N HA -0.100 4.634 4.740 -0.011 0.000 0.184 106 N C 1.688 177.271 175.510 0.122 0.000 1.037 106 N CA 1.158 54.364 53.050 0.261 0.000 0.896 106 N CB -0.087 38.537 38.487 0.229 0.000 0.959 106 N HN 0.368 nan 8.380 nan 0.000 0.442 107 A N 0.985 123.777 122.820 -0.045 0.000 1.948 107 A HA -0.145 4.169 4.320 -0.011 0.000 0.220 107 A C 0.805 178.240 177.584 -0.248 0.000 1.177 107 A CA 0.755 52.648 52.037 -0.240 0.000 0.636 107 A CB -0.411 18.243 19.000 -0.577 0.000 0.815 107 A HN 0.338 nan 8.150 nan 0.000 0.449 108 W N 0.486 121.785 121.300 -0.003 0.000 2.433 108 W HA 0.362 5.016 4.660 -0.011 0.000 0.331 108 W C 0.737 177.337 176.519 0.135 0.000 1.110 108 W CA -0.774 56.606 57.345 0.057 0.000 1.450 108 W CB 0.594 30.068 29.460 0.024 0.000 1.348 108 W HN 0.028 nan 8.180 nan 0.000 0.415 109 V N 3.758 123.814 119.914 0.237 0.000 2.332 109 V HA -0.350 3.764 4.120 -0.011 0.000 0.248 109 V C 2.347 178.544 176.094 0.172 0.000 1.055 109 V CA 2.651 65.056 62.300 0.175 0.000 1.038 109 V CB -0.942 30.944 31.823 0.105 0.000 0.651 109 V HN 0.680 nan 8.190 nan 0.000 0.450 110 A N -1.128 121.809 122.820 0.195 0.000 1.933 110 A HA -0.281 4.033 4.320 -0.011 0.000 0.218 110 A C 1.931 179.601 177.584 0.143 0.000 1.175 110 A CA 1.866 53.982 52.037 0.133 0.000 0.628 110 A CB -0.855 18.235 19.000 0.151 0.000 0.814 110 A HN 0.763 nan 8.150 nan 0.000 0.444 111 W N 0.655 121.999 121.300 0.072 0.000 2.354 111 W HA -0.214 4.439 4.660 -0.012 0.000 0.315 111 W C 2.411 178.937 176.519 0.012 0.000 1.206 111 W CA 2.169 59.520 57.345 0.009 0.000 1.290 111 W CB -0.231 29.199 29.460 -0.050 0.000 1.152 111 W HN 0.302 nan 8.180 nan 0.000 0.489 112 R N 0.294 120.873 120.500 0.131 0.000 2.091 112 R HA -0.212 4.121 4.340 -0.011 0.000 0.238 112 R C 1.848 178.012 176.300 -0.227 0.000 1.136 112 R CA 2.095 58.117 56.100 -0.129 0.000 0.959 112 R CB -0.658 29.712 30.300 0.116 0.000 0.856 112 R HN 0.170 nan 8.270 nan 0.000 0.437 113 N N -0.078 118.547 118.700 -0.124 0.000 2.409 113 N HA -0.046 4.687 4.740 -0.011 0.000 0.179 113 N C 1.004 176.392 175.510 -0.203 0.000 1.032 113 N CA 0.990 53.958 53.050 -0.137 0.000 0.898 113 N CB 0.212 38.648 38.487 -0.086 0.000 0.971 113 N HN 0.331 nan 8.380 nan 0.000 0.441 114 R N -1.789 118.559 120.500 -0.252 0.000 2.513 114 R HA 0.322 4.656 4.340 -0.011 0.000 0.245 114 R C 0.970 177.151 176.300 -0.199 0.000 0.908 114 R CA 0.029 55.943 56.100 -0.309 0.000 1.023 114 R CB 0.529 30.476 30.300 -0.589 0.000 1.338 114 R HN 0.124 nan 8.270 nan 0.000 0.575 115 c N 0.507 118.921 118.600 -0.310 0.000 2.426 115 c HA 0.189 4.753 4.570 -0.011 0.000 0.436 115 c C 0.981 174.767 174.090 -0.506 0.000 1.380 115 c CA -0.447 55.697 56.329 -0.308 0.000 2.446 115 c CB 0.127 42.429 42.510 -0.345 0.000 2.794 115 c HN 0.255 nan 8.230 nan 0.000 0.559 116 K N 1.257 121.039 120.400 -1.029 0.000 2.491 116 K HA 0.287 4.600 4.320 -0.011 0.000 0.279 116 K C 1.162 177.545 176.600 -0.361 0.000 1.026 116 K CA 1.317 57.052 56.287 -0.919 0.000 1.070 116 K CB -0.197 31.591 32.500 -1.185 0.000 0.887 116 K HN 0.678 nan 8.250 nan 0.000 0.481 117 G N 2.417 111.115 108.800 -0.171 0.000 2.205 117 G HA2 -0.317 3.637 3.960 -0.011 0.000 0.261 117 G HA3 -0.317 3.637 3.960 -0.011 0.000 0.261 117 G C 0.247 175.123 174.900 -0.039 0.000 0.980 117 G CA 0.666 45.721 45.100 -0.075 0.000 0.632 117 G HN 0.871 nan 8.290 nan 0.000 0.533 118 T N -1.921 112.614 114.554 -0.033 0.000 2.862 118 T HA 0.517 4.861 4.350 -0.011 0.000 0.276 118 T C 0.098 174.838 174.700 0.066 0.000 0.974 118 T CA 0.356 62.470 62.100 0.023 0.000 0.966 118 T CB 1.777 70.678 68.868 0.056 0.000 1.072 118 T HN 0.107 nan 8.240 nan 0.000 0.538 119 D N 1.145 121.586 120.400 0.069 0.000 2.545 119 D HA 0.091 4.725 4.640 -0.011 0.000 0.227 119 D C 1.572 177.946 176.300 0.124 0.000 1.150 119 D CA -0.380 53.660 54.000 0.067 0.000 1.046 119 D CB -0.517 40.296 40.800 0.021 0.000 1.098 119 D HN 0.510 nan 8.370 nan 0.000 0.502 120 V N 0.965 120.997 119.914 0.196 0.000 2.913 120 V HA -0.139 3.974 4.120 -0.011 0.000 0.260 120 V C 1.992 178.272 176.094 0.309 0.000 1.098 120 V CA 0.927 63.441 62.300 0.356 0.000 1.121 120 V CB -0.420 31.592 31.823 0.315 0.000 0.714 120 V HN 0.386 nan 8.190 nan 0.000 0.487 121 Q N 1.174 121.074 119.800 0.167 0.000 2.291 121 Q HA -0.138 4.196 4.340 -0.011 0.000 0.206 121 Q C 2.186 178.222 176.000 0.061 0.000 0.976 121 Q CA 1.806 57.681 55.803 0.120 0.000 0.875 121 Q CB -0.300 28.484 28.738 0.076 0.000 0.927 121 Q HN 0.758 nan 8.270 nan 0.000 0.450 122 A N -0.340 122.464 122.820 -0.026 0.000 1.978 122 A HA -0.186 4.127 4.320 -0.011 0.000 0.220 122 A C 1.590 179.025 177.584 -0.248 0.000 1.170 122 A CA 1.238 53.162 52.037 -0.188 0.000 0.636 122 A CB -1.151 17.649 19.000 -0.333 0.000 0.810 122 A HN 0.568 nan 8.150 nan 0.000 0.448 123 W N -0.032 121.304 121.300 0.060 0.000 2.595 123 W HA 0.076 4.728 4.660 -0.013 0.000 0.257 123 W C 1.675 178.226 176.519 0.052 0.000 1.267 123 W CA 0.892 58.278 57.345 0.069 0.000 1.300 123 W CB -0.130 29.381 29.460 0.085 0.000 1.120 123 W HN 0.517 nan 8.180 nan 0.000 0.618 124 I N -2.368 118.316 120.570 0.189 0.000 4.154 124 I HA 0.339 4.502 4.170 -0.011 0.000 0.334 124 I C 0.999 177.153 176.117 0.062 0.000 1.371 124 I CA -0.591 60.782 61.300 0.123 0.000 1.110 124 I CB -0.297 37.777 38.000 0.124 0.000 1.085 124 I HN -0.322 nan 8.210 nan 0.000 0.398 125 R N 2.052 122.570 120.500 0.030 0.000 2.537 125 R HA 0.343 4.676 4.340 -0.011 0.000 0.280 125 R C 1.288 177.590 176.300 0.004 0.000 1.058 125 R CA 1.468 57.571 56.100 0.005 0.000 1.057 125 R CB 0.436 30.720 30.300 -0.028 0.000 0.973 125 R HN 0.548 nan 8.270 nan 0.000 0.438 126 G N 2.571 111.375 108.800 0.007 0.000 2.253 126 G HA2 -0.309 3.645 3.960 -0.011 0.000 0.251 126 G HA3 -0.309 3.645 3.960 -0.011 0.000 0.251 126 G C 0.070 174.978 174.900 0.013 0.000 0.998 126 G CA 0.120 45.224 45.100 0.006 0.000 0.621 126 G HN 0.687 nan 8.290 nan 0.000 0.524 127 c N 1.366 119.979 118.600 0.020 0.000 2.601 127 c HA 0.586 5.149 4.570 -0.011 0.000 0.409 127 c C 1.233 175.334 174.090 0.018 0.000 1.293 127 c CA -0.542 55.801 56.329 0.022 0.000 2.101 127 c CB 0.674 43.201 42.510 0.029 0.000 2.639 127 c HN 0.549 nan 8.230 nan 0.000 0.592 128 R N 2.906 123.415 120.500 0.015 0.000 2.220 128 R HA 0.574 4.908 4.340 -0.011 0.000 0.340 128 R C -0.863 175.444 176.300 0.012 0.000 1.076 128 R CA 0.048 56.156 56.100 0.012 0.000 0.920 128 R CB -0.035 30.270 30.300 0.009 0.000 1.062 128 R HN 0.729 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502