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 3k2x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGXXDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRX XXADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 D N 1.507 121.762 120.400 -0.242 0.000 2.781 2 D HA 0.604 5.244 4.640 0.000 0.000 0.254 2 D C -1.278 174.962 176.300 -0.099 0.000 1.213 2 D CA -0.099 53.849 54.000 -0.086 0.000 0.994 2 D CB -0.938 39.831 40.800 -0.051 0.000 1.019 2 D HN 0.329 nan 8.370 nan 0.000 0.514 3 F N 1.679 121.684 119.950 0.093 0.000 2.410 3 F HA 0.431 4.959 4.527 0.001 0.000 0.334 3 F C 1.315 177.161 175.800 0.077 0.000 1.134 3 F CA -0.120 57.932 58.000 0.087 0.000 1.227 3 F CB 0.749 39.779 39.000 0.051 0.000 1.194 3 F HN -0.117 nan 8.300 nan 0.000 0.571 4 R N 2.986 123.624 120.500 0.230 0.000 2.698 4 R HA 0.578 4.918 4.340 0.000 0.000 0.275 4 R C -0.997 175.330 176.300 0.046 0.000 1.001 4 R CA -0.833 55.318 56.100 0.085 0.000 0.896 4 R CB 2.095 32.357 30.300 -0.063 0.000 1.218 4 R HN 0.788 nan 8.270 nan 0.000 0.462 5 I N -2.052 118.529 120.570 0.019 0.000 2.648 5 I HA 0.908 5.079 4.170 0.000 0.000 0.304 5 I C -0.056 176.050 176.117 -0.019 0.000 1.009 5 I CA -0.886 60.417 61.300 0.005 0.000 1.114 5 I CB 2.495 40.503 38.000 0.014 0.000 1.293 5 I HN 0.544 nan 8.210 nan 0.000 0.449 6 G N 3.500 112.290 108.800 -0.016 0.000 2.619 6 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 6 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 6 G C -1.680 173.226 174.900 0.010 0.000 1.334 6 G CA -0.604 44.490 45.100 -0.010 0.000 0.934 6 G HN 0.860 nan 8.290 nan 0.000 0.476 7 Q N -0.734 119.081 119.800 0.026 0.000 2.421 7 Q HA 0.791 5.132 4.340 0.000 0.000 0.280 7 Q C -0.492 175.549 176.000 0.069 0.000 1.085 7 Q CA -0.909 54.920 55.803 0.043 0.000 0.807 7 Q CB 2.054 30.816 28.738 0.040 0.000 1.405 7 Q HN 1.083 nan 8.270 nan 0.000 0.419 8 G N 0.407 109.261 108.800 0.090 0.000 2.667 8 G HA2 0.573 4.534 3.960 0.000 0.000 0.298 8 G HA3 0.573 4.534 3.960 0.000 0.000 0.298 8 G C -2.377 172.633 174.900 0.183 0.000 1.377 8 G CA -0.807 44.368 45.100 0.125 0.000 0.964 8 G HN 0.621 nan 8.290 nan 0.000 0.493 9 Y N 0.871 121.205 120.300 0.057 0.000 2.492 9 Y HA 0.666 5.216 4.550 0.000 0.000 0.346 9 Y C -1.601 174.342 175.900 0.072 0.000 0.997 9 Y CA -0.783 57.350 58.100 0.055 0.000 1.025 9 Y CB 2.824 41.310 38.460 0.043 0.000 1.263 9 Y HN 0.664 nan 8.280 nan 0.000 0.454 10 D N 2.767 122.773 120.400 -0.657 0.000 2.623 10 D HA 0.571 5.212 4.640 0.000 0.000 0.241 10 D C -2.075 173.809 176.300 -0.692 0.000 1.241 10 D CA -0.239 53.453 54.000 -0.513 0.000 0.788 10 D CB 2.596 43.358 40.800 -0.063 0.000 1.413 10 D HN 0.550 nan 8.370 nan 0.000 0.429 11 V N 2.610 122.255 119.914 -0.448 0.000 2.969 11 V HA 0.554 4.674 4.120 0.000 0.000 0.304 11 V C -1.783 174.132 176.094 -0.299 0.000 1.192 11 V CA -0.306 61.841 62.300 -0.255 0.000 0.962 11 V CB 2.069 33.817 31.823 -0.125 0.000 1.045 11 V HN 0.720 nan 8.190 nan 0.000 0.428 12 H N 3.564 122.627 119.070 -0.012 0.000 2.895 12 H HA 0.456 5.012 4.556 0.000 0.000 0.373 12 H C -0.946 174.393 175.328 0.017 0.000 1.174 12 H CA -0.654 55.398 56.048 0.006 0.000 1.144 12 H CB 2.399 32.165 29.762 0.006 0.000 1.793 12 H HN 0.668 nan 8.280 nan 0.000 0.551 13 Q N 1.225 121.103 119.800 0.130 0.000 2.394 13 Q HA 0.264 4.604 4.340 0.000 0.000 0.248 13 Q C -0.340 175.721 176.000 0.101 0.000 0.992 13 Q CA -0.167 55.687 55.803 0.086 0.000 0.888 13 Q CB 1.446 30.212 28.738 0.047 0.000 1.257 13 Q HN 0.286 nan 8.270 nan 0.000 0.462 14 L N 3.226 124.506 121.223 0.095 0.000 2.294 14 L HA 0.450 4.790 4.340 0.000 0.000 0.283 14 L C -0.806 176.111 176.870 0.077 0.000 1.015 14 L CA -0.750 54.150 54.840 0.100 0.000 0.831 14 L CB 1.317 43.455 42.059 0.132 0.000 1.217 14 L HN 0.447 nan 8.230 nan 0.000 0.420 15 V N 2.344 122.292 119.914 0.056 0.000 3.040 15 V HA 0.698 4.818 4.120 0.000 0.000 0.312 15 V C -2.679 173.418 176.094 0.005 0.000 1.115 15 V CA -2.634 59.683 62.300 0.028 0.000 0.998 15 V CB 1.635 33.471 31.823 0.022 0.000 1.042 15 V HN 0.474 nan 8.190 nan 0.000 0.433 16 P HA 0.390 nan 4.420 nan 0.000 0.267 16 P C 0.939 178.227 177.300 -0.020 0.000 1.200 16 P CA 1.770 64.849 63.100 -0.036 0.000 0.772 16 P CB 0.846 32.522 31.700 -0.040 0.000 0.855 17 G N 0.464 109.249 108.800 -0.024 0.000 2.176 17 G HA2 -0.166 3.794 3.960 0.000 0.000 0.232 17 G HA3 -0.166 3.794 3.960 0.000 0.000 0.232 17 G C 0.092 174.985 174.900 -0.011 0.000 0.986 17 G CA -0.428 44.662 45.100 -0.016 0.000 0.643 17 G HN 0.530 nan 8.290 nan 0.000 0.522 18 R N 0.553 121.048 120.500 -0.007 0.000 2.740 18 R HA 0.591 4.932 4.340 0.000 0.000 0.282 18 R C -2.626 173.672 176.300 -0.003 0.000 0.969 18 R CA -1.850 54.246 56.100 -0.006 0.000 0.918 18 R CB 1.960 32.257 30.300 -0.005 0.000 1.175 18 R HN 0.183 nan 8.270 nan 0.000 0.464 19 P HA 0.174 nan 4.420 nan 0.000 0.276 19 P C -0.639 176.656 177.300 -0.009 0.000 1.244 19 P CA -0.676 62.419 63.100 -0.007 0.000 0.801 19 P CB 0.804 32.493 31.700 -0.019 0.000 1.006 20 L N 2.833 124.057 121.223 0.002 0.000 2.255 20 L HA 0.432 4.773 4.340 0.000 0.000 0.289 20 L C -0.628 176.200 176.870 -0.071 0.000 1.046 20 L CA -0.177 54.653 54.840 -0.016 0.000 0.816 20 L CB -0.470 41.605 42.059 0.026 0.000 1.197 20 L HN 0.208 nan 8.230 nan 0.000 0.427 21 I N 6.846 127.361 120.570 -0.091 0.000 2.439 21 I HA 0.437 4.608 4.170 0.000 0.000 0.285 21 I C -0.769 175.271 176.117 -0.129 0.000 1.021 21 I CA -0.329 60.905 61.300 -0.109 0.000 1.091 21 I CB 1.493 39.432 38.000 -0.101 0.000 1.242 21 I HN 0.474 nan 8.210 nan 0.000 0.439 22 I N 4.804 125.300 120.570 -0.124 0.000 2.499 22 I HA 0.413 4.584 4.170 0.000 0.000 0.288 22 I C 0.808 176.869 176.117 -0.092 0.000 1.048 22 I CA -0.581 60.650 61.300 -0.116 0.000 1.062 22 I CB 2.060 39.997 38.000 -0.104 0.000 1.238 22 I HN 0.821 nan 8.210 nan 0.000 0.426 23 G N 4.021 112.769 108.800 -0.087 0.000 2.249 23 G HA2 -0.123 3.838 3.960 0.000 0.000 0.273 23 G HA3 -0.123 3.838 3.960 0.000 0.000 0.273 23 G C 1.009 175.877 174.900 -0.054 0.000 1.036 23 G CA 0.625 45.690 45.100 -0.060 0.000 0.824 23 G HN 1.634 nan 8.290 nan 0.000 0.504 24 G N -3.156 105.602 108.800 -0.069 0.000 2.184 24 G HA2 -0.071 3.889 3.960 0.000 0.000 0.264 24 G HA3 -0.071 3.889 3.960 0.000 0.000 0.264 24 G C 0.450 175.317 174.900 -0.055 0.000 0.975 24 G CA 0.721 45.786 45.100 -0.058 0.000 0.642 24 G HN 1.713 nan 8.290 nan 0.000 0.536 25 V N 1.550 121.425 119.914 -0.065 0.000 2.394 25 V HA 0.544 4.665 4.120 0.000 0.000 0.282 25 V C 0.727 176.754 176.094 -0.110 0.000 1.031 25 V CA -0.102 62.155 62.300 -0.072 0.000 0.881 25 V CB 1.626 33.410 31.823 -0.065 0.000 0.982 25 V HN 0.242 nan 8.190 nan 0.000 0.451 26 T N 6.898 121.395 114.554 -0.095 0.000 2.761 26 T HA 0.526 4.876 4.350 0.000 0.000 0.296 26 T C -0.096 174.510 174.700 -0.156 0.000 0.934 26 T CA 0.227 62.267 62.100 -0.101 0.000 1.091 26 T CB -0.006 68.827 68.868 -0.059 0.000 0.896 26 T HN 0.391 nan 8.240 nan 0.000 0.515 27 I N 6.701 127.155 120.570 -0.192 0.000 2.389 27 I HA 0.306 4.476 4.170 0.000 0.000 0.288 27 I C -2.004 174.058 176.117 -0.091 0.000 0.999 27 I CA -2.757 58.369 61.300 -0.291 0.000 1.129 27 I CB 1.955 39.696 38.000 -0.433 0.000 1.288 27 I HN 0.353 nan 8.210 nan 0.000 0.444 28 P HA 0.087 nan 4.420 nan 0.000 0.267 28 P C -1.352 176.048 177.300 0.167 0.000 1.205 28 P CA 0.374 63.508 63.100 0.057 0.000 0.765 28 P CB 0.556 32.291 31.700 0.058 0.000 0.828 29 Y N 0.195 120.479 120.300 -0.026 0.000 2.620 29 Y HA 0.311 4.861 4.550 -0.000 0.000 0.331 29 Y C 1.133 177.024 175.900 -0.014 0.000 1.173 29 Y CA -0.218 57.871 58.100 -0.017 0.000 1.076 29 Y CB 0.582 39.027 38.460 -0.025 0.000 1.336 29 Y HN 0.302 nan 8.280 nan 0.000 0.459 30 E N 2.915 122.783 120.200 -0.554 0.000 2.472 30 E HA 0.150 4.501 4.350 0.000 0.000 0.200 30 E C 0.096 176.505 176.600 -0.319 0.000 1.046 30 E CA 1.130 57.293 56.400 -0.394 0.000 0.871 30 E CB -0.059 29.397 29.700 -0.408 0.000 0.806 30 E HN 0.504 nan 8.360 nan 0.000 0.533 31 R N -2.790 117.513 120.500 -0.329 0.000 2.799 31 R HA 0.681 5.021 4.340 0.000 0.000 0.270 31 R C -0.218 176.155 176.300 0.122 0.000 1.010 31 R CA -0.410 55.644 56.100 -0.076 0.000 0.916 31 R CB 2.398 32.654 30.300 -0.074 0.000 1.228 31 R HN 0.235 nan 8.270 nan 0.000 0.469 32 G N 0.554 109.402 108.800 0.080 0.000 2.708 32 G HA2 0.546 4.507 3.960 0.000 0.000 0.289 32 G HA3 0.546 4.507 3.960 0.000 0.000 0.289 32 G C -1.385 173.539 174.900 0.040 0.000 1.416 32 G CA -0.868 44.270 45.100 0.064 0.000 0.829 32 G HN 0.253 nan 8.290 nan 0.000 0.480 33 L N 0.297 121.519 121.223 -0.001 0.000 2.326 33 L HA 0.447 4.787 4.340 0.000 0.000 0.278 33 L C -0.073 176.777 176.870 -0.033 0.000 1.092 33 L CA -0.541 54.289 54.840 -0.017 0.000 0.810 33 L CB 1.286 43.292 42.059 -0.089 0.000 1.153 33 L HN 0.181 nan 8.230 nan 0.000 0.439 34 L N 2.658 123.900 121.223 0.033 0.000 2.282 34 L HA 0.750 5.091 4.340 0.000 0.000 0.288 34 L C 0.321 177.273 176.870 0.137 0.000 1.033 34 L CA -0.110 54.764 54.840 0.057 0.000 0.807 34 L CB 1.439 43.543 42.059 0.074 0.000 1.209 34 L HN 0.797 nan 8.230 nan 0.000 0.423 39 A N 0.689 123.397 122.820 -0.187 0.000 2.869 39 A HA -0.179 4.141 4.320 0.000 0.000 0.280 39 A C 0.177 177.382 177.584 -0.631 0.000 1.458 39 A CA 0.865 52.586 52.037 -0.526 0.000 0.776 39 A CB -2.098 16.552 19.000 -0.584 0.000 1.028 39 A HN 0.430 nan 8.150 nan 0.000 0.547 40 D N 0.297 120.331 120.400 -0.610 0.000 2.398 40 D HA 0.253 4.893 4.640 0.000 0.000 0.250 40 D C 1.310 177.226 176.300 -0.640 0.000 1.287 40 D CA 0.902 54.590 54.000 -0.520 0.000 0.992 40 D CB 0.712 41.298 40.800 -0.356 0.000 1.071 40 D HN 0.474 nan 8.370 nan 0.000 0.514 41 V N 5.227 124.947 119.914 -0.323 0.000 2.392 41 V HA -0.251 3.870 4.120 0.000 0.000 0.249 41 V C 2.167 178.209 176.094 -0.086 0.000 1.059 41 V CA 1.543 63.791 62.300 -0.087 0.000 1.051 41 V CB -0.258 31.593 31.823 0.047 0.000 0.658 41 V HN 0.532 nan 8.190 nan 0.000 0.455 42 L N -0.363 120.797 121.223 -0.105 0.000 2.027 42 L HA -0.076 4.264 4.340 0.000 0.000 0.206 42 L C 2.201 179.048 176.870 -0.038 0.000 1.074 42 L CA 2.066 56.871 54.840 -0.060 0.000 0.745 42 L CB -0.580 41.444 42.059 -0.058 0.000 0.898 42 L HN 0.292 nan 8.230 nan 0.000 0.433 43 L N -1.253 119.925 121.223 -0.075 0.000 2.083 43 L HA -0.245 4.095 4.340 0.000 0.000 0.209 43 L C 2.541 179.482 176.870 0.118 0.000 1.083 43 L CA 1.569 56.404 54.840 -0.009 0.000 0.752 43 L CB -1.015 41.028 42.059 -0.028 0.000 0.899 43 L HN 0.462 nan 8.230 nan 0.000 0.433 44 H N -0.305 118.788 119.070 0.039 0.000 2.319 44 H HA -0.154 4.402 4.556 0.000 0.000 0.299 44 H C 2.389 177.759 175.328 0.069 0.000 1.092 44 H CA 0.833 56.929 56.048 0.081 0.000 1.302 44 H CB 0.049 29.882 29.762 0.119 0.000 1.373 44 H HN 0.397 nan 8.280 nan 0.000 0.497 45 A N 1.158 124.077 122.820 0.165 0.000 1.908 45 A HA -0.160 4.160 4.320 0.000 0.000 0.218 45 A C 2.417 180.046 177.584 0.076 0.000 1.181 45 A CA 1.441 53.536 52.037 0.098 0.000 0.627 45 A CB -0.727 18.297 19.000 0.041 0.000 0.818 45 A HN 0.312 nan 8.150 nan 0.000 0.445 46 I N -0.503 120.098 120.570 0.051 0.000 2.226 46 I HA -0.233 3.937 4.170 0.000 0.000 0.245 46 I C 2.601 178.711 176.117 -0.011 0.000 1.100 46 I CA 1.762 63.071 61.300 0.016 0.000 1.374 46 I CB -0.614 37.385 38.000 -0.001 0.000 1.057 46 I HN 0.265 nan 8.210 nan 0.000 0.413 47 T N -0.142 114.418 114.554 0.010 0.000 2.720 47 T HA -0.219 4.131 4.350 0.000 0.000 0.268 47 T C 1.583 176.261 174.700 -0.036 0.000 1.037 47 T CA 1.687 63.749 62.100 -0.063 0.000 1.144 47 T CB -0.316 68.601 68.868 0.081 0.000 0.864 47 T HN 0.287 nan 8.240 nan 0.000 0.444 48 D N 0.907 121.374 120.400 0.110 0.000 2.117 48 D HA 0.008 4.648 4.640 0.000 0.000 0.197 48 D C 2.322 178.684 176.300 0.103 0.000 0.987 48 D CA 1.176 55.276 54.000 0.168 0.000 0.829 48 D CB -0.436 40.462 40.800 0.164 0.000 0.961 48 D HN 0.373 nan 8.370 nan 0.000 0.460 49 A N 0.243 123.093 122.820 0.050 0.000 1.902 49 A HA -0.139 4.182 4.320 0.000 0.000 0.217 49 A C 2.409 179.979 177.584 -0.024 0.000 1.181 49 A CA 1.007 53.057 52.037 0.021 0.000 0.623 49 A CB -0.734 18.274 19.000 0.014 0.000 0.818 49 A HN 0.258 nan 8.150 nan 0.000 0.443 50 L N -2.141 119.029 121.223 -0.089 0.000 2.027 50 L HA -0.133 4.208 4.340 0.000 0.000 0.206 50 L C 2.458 179.239 176.870 -0.148 0.000 1.074 50 L CA 1.147 55.886 54.840 -0.168 0.000 0.745 50 L CB -0.553 41.343 42.059 -0.272 0.000 0.898 50 L HN 0.332 nan 8.230 nan 0.000 0.433 51 F N 0.411 120.317 119.950 -0.074 0.000 2.171 51 F HA -0.118 4.409 4.527 0.000 0.000 0.300 51 F C 2.466 178.219 175.800 -0.078 0.000 1.090 51 F CA 1.161 59.102 58.000 -0.099 0.000 1.293 51 F CB -1.461 37.475 39.000 -0.106 0.000 1.013 51 F HN 0.018 nan 8.300 nan 0.000 0.486 52 G N -0.491 108.387 108.800 0.130 0.000 2.446 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 52 G C 1.944 176.826 174.900 -0.030 0.000 1.168 52 G CA 1.012 46.143 45.100 0.050 0.000 0.771 52 G HN 0.463 nan 8.290 nan 0.000 0.551 53 A N 1.005 123.775 122.820 -0.083 0.000 1.940 53 A HA 0.260 4.580 4.320 0.000 0.000 0.219 53 A C 2.627 179.974 177.584 -0.395 0.000 1.176 53 A CA 2.230 54.157 52.037 -0.184 0.000 0.631 53 A CB -0.594 18.300 19.000 -0.176 0.000 0.814 53 A HN 0.908 nan 8.150 nan 0.000 0.446 54 A N -1.546 121.040 122.820 -0.390 0.000 2.238 54 A HA 0.494 4.814 4.320 0.000 0.000 0.208 54 A C 1.375 178.871 177.584 -0.147 0.000 1.177 54 A CA 1.067 52.771 52.037 -0.554 0.000 0.804 54 A CB -1.052 17.821 19.000 -0.212 0.000 0.823 54 A HN 2.021 nan 8.150 nan 0.000 0.482 55 A N -1.051 121.727 122.820 -0.070 0.000 2.560 55 A HA -0.159 4.161 4.320 0.000 0.000 0.299 55 A C 0.579 178.201 177.584 0.063 0.000 1.484 55 A CA 1.203 53.249 52.037 0.016 0.000 0.749 55 A CB -2.196 16.820 19.000 0.027 0.000 1.072 55 A HN 0.671 nan 8.150 nan 0.000 0.426 56 L N -0.844 120.438 121.223 0.099 0.000 2.872 56 L HA 0.472 4.812 4.340 0.000 0.000 0.245 56 L C 1.624 178.522 176.870 0.046 0.000 1.211 56 L CA 0.399 55.314 54.840 0.125 0.000 1.013 56 L CB -0.369 41.834 42.059 0.240 0.000 1.326 56 L HN 1.411 nan 8.230 nan 0.000 0.525 57 G N 1.652 110.458 108.800 0.010 0.000 2.554 57 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 57 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 57 G C -0.704 174.186 174.900 -0.017 0.000 1.172 57 G CA 0.160 45.235 45.100 -0.043 0.000 0.950 57 G HN 0.498 nan 8.290 nan 0.000 0.557 58 D N -1.700 118.653 120.400 -0.077 0.000 2.664 58 D HA 0.609 5.249 4.640 0.000 0.000 0.292 58 D C 1.249 177.510 176.300 -0.064 0.000 1.214 58 D CA -0.116 53.887 54.000 0.004 0.000 0.932 58 D CB 0.572 41.397 40.800 0.041 0.000 1.420 58 D HN 0.885 nan 8.370 nan 0.000 0.471 59 I N 0.160 120.805 120.570 0.126 0.000 2.208 59 I HA -0.106 4.064 4.170 0.000 0.000 0.245 59 I C 1.965 178.099 176.117 0.029 0.000 1.097 59 I CA 2.097 63.504 61.300 0.178 0.000 1.363 59 I CB -0.349 37.822 38.000 0.286 0.000 1.051 59 I HN 0.629 nan 8.210 nan 0.000 0.413 60 G N 0.202 109.008 108.800 0.009 0.000 2.432 60 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 60 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 60 G C 1.753 176.599 174.900 -0.090 0.000 1.135 60 G CA 0.409 45.501 45.100 -0.015 0.000 0.767 60 G HN 0.360 nan 8.290 nan 0.000 0.550 61 R N -0.957 119.441 120.500 -0.170 0.000 2.115 61 R HA 0.057 4.397 4.340 0.000 0.000 0.226 61 R C 2.222 178.248 176.300 -0.457 0.000 1.100 61 R CA 0.850 56.782 56.100 -0.280 0.000 0.980 61 R CB -0.219 29.897 30.300 -0.308 0.000 0.875 61 R HN 0.440 nan 8.270 nan 0.000 0.445 62 H N -1.129 117.590 119.070 -0.585 0.000 2.384 62 H HA 0.041 4.597 4.556 0.000 0.000 0.300 62 H C -0.033 174.918 175.328 -0.628 0.000 1.057 62 H CA 0.912 56.454 56.048 -0.844 0.000 1.370 62 H CB 0.397 29.212 29.762 -1.579 0.000 1.417 62 H HN 0.008 nan 8.280 nan 0.000 0.527 63 F N 1.181 121.181 119.950 0.083 0.000 2.453 63 F HA 0.240 4.767 4.527 0.000 0.000 0.358 63 F C 0.453 176.265 175.800 0.020 0.000 1.129 63 F CA -0.982 57.056 58.000 0.063 0.000 1.200 63 F CB 0.804 39.858 39.000 0.090 0.000 1.431 63 F HN -0.168 nan 8.300 nan 0.000 0.503 64 S N 0.812 116.589 115.700 0.128 0.000 2.564 64 S HA 0.317 4.787 4.470 0.000 0.000 0.278 64 S C 1.443 176.086 174.600 0.071 0.000 1.333 64 S CA 0.453 58.690 58.200 0.062 0.000 1.048 64 S CB 0.553 63.764 63.200 0.019 0.000 0.900 64 S HN 0.741 nan 8.310 nan 0.000 0.505 65 D N 3.114 123.545 120.400 0.051 0.000 2.172 65 D HA -0.161 4.479 4.640 0.000 0.000 0.196 65 D C 1.930 178.253 176.300 0.038 0.000 0.999 65 D CA 2.629 56.655 54.000 0.045 0.000 0.856 65 D CB -1.691 39.130 40.800 0.035 0.000 0.934 65 D HN 0.942 nan 8.370 nan 0.000 0.453 66 T N -1.136 113.436 114.554 0.030 0.000 3.009 66 T HA 0.167 4.517 4.350 0.000 0.000 0.258 66 T C 1.190 175.907 174.700 0.029 0.000 1.063 66 T CA 0.849 62.963 62.100 0.024 0.000 1.139 66 T CB -0.192 68.685 68.868 0.014 0.000 0.890 66 T HN 0.305 nan 8.240 nan 0.000 0.471 67 D N 1.945 122.368 120.400 0.038 0.000 2.570 67 D HA 0.053 4.693 4.640 0.000 0.000 0.243 67 D C -1.283 175.044 176.300 0.044 0.000 1.171 67 D CA -1.481 52.545 54.000 0.044 0.000 0.879 67 D CB 1.291 42.132 40.800 0.068 0.000 1.143 67 D HN 0.116 nan 8.370 nan 0.000 0.511 68 P HA -0.072 nan 4.420 nan 0.000 0.219 68 P C 0.535 177.855 177.300 0.034 0.000 1.146 68 P CA 1.290 64.407 63.100 0.029 0.000 0.808 68 P CB 0.128 31.841 31.700 0.023 0.000 0.779 74 D N 1.486 121.863 120.400 -0.039 0.000 2.411 74 D HA 0.497 5.138 4.640 0.000 0.000 0.251 74 D C 1.060 177.341 176.300 -0.030 0.000 1.201 74 D CA 0.283 54.267 54.000 -0.027 0.000 0.996 74 D CB 0.714 41.496 40.800 -0.029 0.000 1.101 74 D HN 0.131 nan 8.370 nan 0.000 0.504 75 S N -0.752 114.950 115.700 0.004 0.000 2.447 75 S HA -0.089 4.381 4.470 0.000 0.000 0.233 75 S C 1.719 176.312 174.600 -0.013 0.000 1.006 75 S CA 0.508 58.733 58.200 0.041 0.000 0.957 75 S CB -0.268 62.981 63.200 0.082 0.000 0.773 75 S HN 0.402 nan 8.310 nan 0.000 0.507 76 R N 1.223 121.702 120.500 -0.036 0.000 2.073 76 R HA 0.089 4.430 4.340 0.000 0.000 0.229 76 R C 2.646 178.908 176.300 -0.062 0.000 1.120 76 R CA 1.095 57.169 56.100 -0.043 0.000 0.967 76 R CB -0.480 29.798 30.300 -0.038 0.000 0.862 76 R HN 0.399 nan 8.270 nan 0.000 0.436 77 A N 1.574 124.347 122.820 -0.078 0.000 1.908 77 A HA -0.144 4.176 4.320 0.000 0.000 0.218 77 A C 2.188 179.663 177.584 -0.182 0.000 1.181 77 A CA 1.206 53.181 52.037 -0.104 0.000 0.627 77 A CB -0.577 18.364 19.000 -0.099 0.000 0.818 77 A HN 0.160 nan 8.150 nan 0.000 0.445 78 L N -1.292 119.775 121.223 -0.259 0.000 2.046 78 L HA -0.171 4.170 4.340 0.000 0.000 0.208 78 L C 2.587 179.328 176.870 -0.215 0.000 1.077 78 L CA 1.224 55.770 54.840 -0.491 0.000 0.747 78 L CB -0.671 41.108 42.059 -0.465 0.000 0.896 78 L HN 0.437 nan 8.230 nan 0.000 0.432 79 L N 0.214 121.384 121.223 -0.088 0.000 2.012 79 L HA -0.215 4.125 4.340 0.000 0.000 0.210 79 L C 2.776 179.613 176.870 -0.055 0.000 1.073 79 L CA 1.772 56.581 54.840 -0.052 0.000 0.748 79 L CB -0.525 41.512 42.059 -0.036 0.000 0.891 79 L HN 0.102 nan 8.230 nan 0.000 0.431 80 R N -0.847 119.622 120.500 -0.051 0.000 2.081 80 R HA -0.191 4.149 4.340 0.000 0.000 0.235 80 R C 2.186 178.488 176.300 0.004 0.000 1.131 80 R CA 1.360 57.443 56.100 -0.028 0.000 0.960 80 R CB -0.330 29.954 30.300 -0.026 0.000 0.856 80 R HN 0.362 nan 8.270 nan 0.000 0.436 81 E N 0.757 120.965 120.200 0.013 0.000 2.106 81 E HA -0.168 4.182 4.350 0.000 0.000 0.192 81 E C 1.921 178.667 176.600 0.244 0.000 0.984 81 E CA 1.128 57.608 56.400 0.132 0.000 0.806 81 E CB -0.460 29.320 29.700 0.134 0.000 0.750 81 E HN 0.302 nan 8.360 nan 0.000 0.458 82 C N 0.260 119.690 119.300 0.216 0.000 2.398 82 C HA -0.109 4.352 4.460 0.000 0.000 0.276 82 C C 2.774 177.676 174.990 -0.148 0.000 1.222 82 C CA 1.849 60.809 59.018 -0.096 0.000 1.746 82 C CB -1.401 26.062 27.740 -0.460 0.000 2.039 82 C HN 0.550 nan 8.230 nan 0.000 0.470 83 A N -0.534 122.233 122.820 -0.088 0.000 1.933 83 A HA -0.123 4.197 4.320 0.000 0.000 0.218 83 A C 2.466 180.058 177.584 0.013 0.000 1.175 83 A CA 2.279 54.285 52.037 -0.052 0.000 0.628 83 A CB -1.272 17.706 19.000 -0.036 0.000 0.814 83 A HN 0.726 nan 8.150 nan 0.000 0.444 84 S N -0.570 115.156 115.700 0.043 0.000 2.382 84 S HA -0.175 4.295 4.470 0.000 0.000 0.228 84 S C 2.165 176.824 174.600 0.098 0.000 1.027 84 S CA 1.426 59.667 58.200 0.068 0.000 0.991 84 S CB -0.330 62.915 63.200 0.076 0.000 0.823 84 S HN 0.627 nan 8.310 nan 0.000 0.469 85 R N 0.056 120.636 120.500 0.134 0.000 2.092 85 R HA 0.019 4.359 4.340 0.000 0.000 0.231 85 R C 2.274 178.680 176.300 0.176 0.000 1.119 85 R CA 1.353 57.562 56.100 0.181 0.000 0.970 85 R CB -0.545 29.919 30.300 0.273 0.000 0.864 85 R HN 0.319 nan 8.270 nan 0.000 0.440 86 V N 1.172 121.161 119.914 0.126 0.000 2.295 86 V HA -0.251 3.869 4.120 0.000 0.000 0.246 86 V C 2.484 178.694 176.094 0.193 0.000 1.049 86 V CA 2.008 64.398 62.300 0.151 0.000 1.024 86 V CB -0.717 31.126 31.823 0.033 0.000 0.648 86 V HN 0.397 nan 8.190 nan 0.000 0.447 87 A N -0.416 122.473 122.820 0.116 0.000 1.883 87 A HA -0.310 4.011 4.320 0.000 0.000 0.217 87 A C 2.337 179.963 177.584 0.069 0.000 1.186 87 A CA 2.840 54.928 52.037 0.085 0.000 0.624 87 A CB -0.924 18.108 19.000 0.054 0.000 0.822 87 A HN 0.651 nan 8.150 nan 0.000 0.444 88 Q N -1.231 118.618 119.800 0.082 0.000 2.224 88 Q HA 0.265 4.605 4.340 0.000 0.000 0.203 88 Q C 2.254 178.288 176.000 0.057 0.000 0.970 88 Q CA 1.953 57.793 55.803 0.062 0.000 0.865 88 Q CB -1.172 27.612 28.738 0.077 0.000 0.922 88 Q HN 1.200 nan 8.270 nan 0.000 0.445 89 A N -0.901 121.986 122.820 0.112 0.000 2.168 89 A HA 0.431 4.751 4.320 0.000 0.000 0.215 89 A C 2.057 179.582 177.584 -0.098 0.000 1.152 89 A CA 1.416 53.525 52.037 0.121 0.000 0.716 89 A CB -0.295 18.910 19.000 0.340 0.000 0.794 89 A HN 1.692 nan 8.150 nan 0.000 0.465 90 G N -2.828 105.888 108.800 -0.139 0.000 2.184 90 G HA2 -0.164 3.796 3.960 0.000 0.000 0.206 90 G HA3 -0.164 3.796 3.960 0.000 0.000 0.206 90 G C -0.125 174.519 174.900 -0.428 0.000 0.995 90 G CA -0.110 44.792 45.100 -0.331 0.000 0.651 90 G HN 0.314 nan 8.290 nan 0.000 0.511 91 F N 1.463 121.408 119.950 -0.008 0.000 2.443 91 F HA 0.768 5.296 4.527 0.001 0.000 0.335 91 F C 0.618 176.407 175.800 -0.019 0.000 1.104 91 F CA -0.392 57.597 58.000 -0.019 0.000 1.013 91 F CB 2.023 41.020 39.000 -0.006 0.000 1.136 91 F HN 0.281 nan 8.300 nan 0.000 0.470 92 A N 4.222 127.133 122.820 0.151 0.000 2.305 92 A HA 0.737 5.057 4.320 0.000 0.000 0.322 92 A C -0.406 177.237 177.584 0.099 0.000 1.187 92 A CA -0.672 51.417 52.037 0.087 0.000 0.825 92 A CB 0.308 19.331 19.000 0.037 0.000 1.164 92 A HN 0.743 nan 8.150 nan 0.000 0.498 93 I N 2.630 123.242 120.570 0.070 0.000 2.496 93 I HA 0.209 4.379 4.170 0.000 0.000 0.285 93 I C 1.163 177.318 176.117 0.064 0.000 1.080 93 I CA -0.474 60.860 61.300 0.056 0.000 1.404 93 I CB 0.808 38.822 38.000 0.023 0.000 1.403 93 I HN 0.737 nan 8.210 nan 0.000 0.539 94 R N 3.940 124.490 120.500 0.084 0.000 2.142 94 R HA 0.224 4.564 4.340 0.000 0.000 0.204 94 R C 0.103 176.440 176.300 0.062 0.000 1.059 94 R CA 0.536 56.695 56.100 0.098 0.000 1.055 94 R CB -0.147 30.259 30.300 0.176 0.000 0.976 94 R HN 0.876 nan 8.270 nan 0.000 0.483 95 N N -0.933 117.795 118.700 0.047 0.000 2.961 95 N HA 0.110 4.850 4.740 0.000 0.000 0.245 95 N C -1.530 173.988 175.510 0.014 0.000 1.404 95 N CA -0.462 52.603 53.050 0.025 0.000 0.880 95 N CB 1.818 40.317 38.487 0.020 0.000 1.461 95 N HN -0.233 nan 8.380 nan 0.000 0.510 96 V N 0.482 120.399 119.914 0.006 0.000 2.709 96 V HA 0.492 4.612 4.120 0.000 0.000 0.308 96 V C -1.009 175.085 176.094 0.001 0.000 1.062 96 V CA -0.457 61.843 62.300 0.000 0.000 0.901 96 V CB 1.661 33.481 31.823 -0.006 0.000 1.003 96 V HN 0.898 nan 8.190 nan 0.000 0.425 97 D N 2.049 122.451 120.400 0.002 0.000 2.601 97 D HA 0.843 5.483 4.640 0.000 0.000 0.230 97 D C -0.753 175.550 176.300 0.005 0.000 1.106 97 D CA -0.032 53.969 54.000 0.002 0.000 0.873 97 D CB 2.539 43.340 40.800 0.002 0.000 1.515 97 D HN 0.779 nan 8.370 nan 0.000 0.468 98 S N 0.131 115.833 115.700 0.004 0.000 2.588 98 S HA 0.781 5.251 4.470 0.000 0.000 0.269 98 S C -1.332 173.270 174.600 0.004 0.000 1.157 98 S CA -0.815 57.388 58.200 0.006 0.000 0.824 98 S CB 1.709 64.909 63.200 0.001 0.000 1.126 98 S HN 0.317 nan 8.310 nan 0.000 0.464 99 T N 1.463 116.020 114.554 0.006 0.000 2.921 99 T HA 0.546 4.897 4.350 0.000 0.000 0.297 99 T C -0.780 173.918 174.700 -0.004 0.000 1.013 99 T CA -0.449 61.653 62.100 0.002 0.000 0.990 99 T CB 0.778 69.651 68.868 0.009 0.000 1.023 99 T HN 0.637 nan 8.240 nan 0.000 0.447 100 I N 3.358 123.921 120.570 -0.012 0.000 2.336 100 I HA 0.461 4.631 4.170 0.000 0.000 0.292 100 I C -0.315 175.791 176.117 -0.018 0.000 0.991 100 I CA -0.737 60.550 61.300 -0.020 0.000 1.227 100 I CB 1.164 39.147 38.000 -0.028 0.000 1.366 100 I HN 0.478 nan 8.210 nan 0.000 0.466 101 I N 6.337 126.897 120.570 -0.017 0.000 2.328 101 I HA 0.627 4.797 4.170 0.000 0.000 0.287 101 I C -0.015 176.089 176.117 -0.021 0.000 1.012 101 I CA -0.159 61.131 61.300 -0.017 0.000 1.195 101 I CB 1.167 39.159 38.000 -0.012 0.000 1.350 101 I HN 0.658 nan 8.210 nan 0.000 0.464 102 A N 4.627 127.429 122.820 -0.030 0.000 2.459 102 A HA 0.437 4.757 4.320 0.000 0.000 0.296 102 A C 0.061 177.622 177.584 -0.039 0.000 1.039 102 A CA -0.493 51.522 52.037 -0.037 0.000 0.698 102 A CB 1.894 20.855 19.000 -0.065 0.000 1.261 102 A HN 0.583 nan 8.150 nan 0.000 0.405 103 Q N 1.105 120.890 119.800 -0.024 0.000 2.172 103 Q HA 0.367 4.707 4.340 0.000 0.000 0.200 103 Q C 0.472 176.456 176.000 -0.027 0.000 0.964 103 Q CA 2.082 57.876 55.803 -0.015 0.000 0.855 103 Q CB 0.126 28.868 28.738 0.007 0.000 0.918 103 Q HN 1.500 nan 8.270 nan 0.000 0.444 104 A N -0.544 122.237 122.820 -0.064 0.000 2.608 104 A HA 0.639 4.959 4.320 0.000 0.000 0.292 104 A C -2.764 174.564 177.584 -0.426 0.000 1.066 104 A CA -1.198 50.752 52.037 -0.144 0.000 0.676 104 A CB 0.830 19.826 19.000 -0.008 0.000 1.277 104 A HN 0.092 nan 8.150 nan 0.000 0.413 105 P HA 0.543 nan 4.420 nan 0.000 0.293 105 P C -0.165 177.041 177.300 -0.157 0.000 1.304 105 P CA -0.254 62.627 63.100 -0.366 0.000 0.767 105 P CB 0.354 31.793 31.700 -0.434 0.000 1.247 106 K N 0.623 120.989 120.400 -0.058 0.000 2.412 106 K HA 0.134 4.454 4.320 0.000 0.000 0.284 106 K C 0.916 177.537 176.600 0.035 0.000 1.046 106 K CA 0.241 56.518 56.287 -0.016 0.000 0.999 106 K CB -1.342 31.154 32.500 -0.007 0.000 0.941 106 K HN 0.449 nan 8.250 nan 0.000 0.474 107 L N 1.585 122.823 121.223 0.026 0.000 2.513 107 L HA 0.102 4.442 4.340 0.000 0.000 0.222 107 L C 2.949 179.850 176.870 0.051 0.000 1.096 107 L CA 0.777 55.670 54.840 0.088 0.000 0.857 107 L CB -0.035 42.037 42.059 0.022 0.000 1.026 107 L HN 0.824 nan 8.230 nan 0.000 0.469 108 A N 1.510 124.322 122.820 -0.013 0.000 1.927 108 A HA -0.163 4.157 4.320 0.000 0.000 0.220 108 A C -0.109 177.414 177.584 -0.101 0.000 1.185 108 A CA 1.885 53.896 52.037 -0.044 0.000 0.639 108 A CB -1.748 17.226 19.000 -0.045 0.000 0.820 108 A HN 0.283 nan 8.150 nan 0.000 0.451 109 P HA -0.090 nan 4.420 nan 0.000 0.223 109 P C 0.707 177.765 177.300 -0.404 0.000 1.151 109 P CA 1.070 63.957 63.100 -0.354 0.000 0.787 109 P CB -0.113 31.260 31.700 -0.546 0.000 0.788 110 H N -1.989 117.064 119.070 -0.028 0.000 2.551 110 H HA 0.194 4.750 4.556 0.000 0.000 0.271 110 H C 1.802 177.113 175.328 -0.028 0.000 0.984 110 H CA -0.009 56.022 56.048 -0.029 0.000 1.164 110 H CB 0.174 29.915 29.762 -0.036 0.000 1.437 110 H HN 0.096 nan 8.280 nan 0.000 0.550 111 I N 1.156 121.749 120.570 0.039 0.000 2.179 111 I HA -0.224 3.946 4.170 0.000 0.000 0.242 111 I C 1.857 177.980 176.117 0.010 0.000 1.088 111 I CA 1.166 62.478 61.300 0.020 0.000 1.357 111 I CB -0.533 37.467 38.000 -0.001 0.000 1.051 111 I HN 0.151 nan 8.210 nan 0.000 0.409 112 D N 0.974 121.374 120.400 -0.000 0.000 2.144 112 D HA -0.122 4.518 4.640 0.000 0.000 0.199 112 D C 2.215 178.519 176.300 0.006 0.000 0.984 112 D CA 1.455 55.454 54.000 -0.002 0.000 0.834 112 D CB 0.193 40.987 40.800 -0.010 0.000 0.955 112 D HN 0.310 nan 8.370 nan 0.000 0.465 113 A N 0.863 123.694 122.820 0.019 0.000 1.902 113 A HA -0.164 4.157 4.320 0.000 0.000 0.217 113 A C 2.288 179.881 177.584 0.014 0.000 1.181 113 A CA 1.235 53.286 52.037 0.024 0.000 0.623 113 A CB -0.503 18.527 19.000 0.050 0.000 0.818 113 A HN 0.140 nan 8.150 nan 0.000 0.443 114 M N -1.091 118.519 119.600 0.017 0.000 2.086 114 M HA -0.170 4.311 4.480 0.000 0.000 0.261 114 M C 2.395 178.692 176.300 -0.005 0.000 1.067 114 M CA 1.690 56.990 55.300 0.001 0.000 1.116 114 M CB -0.393 32.206 32.600 -0.000 0.000 1.348 114 M HN 0.335 nan 8.290 nan 0.000 0.407 115 R N 0.304 120.804 120.500 -0.001 0.000 2.091 115 R HA -0.113 4.227 4.340 0.000 0.000 0.238 115 R C 2.394 178.691 176.300 -0.004 0.000 1.136 115 R CA 1.597 57.695 56.100 -0.004 0.000 0.959 115 R CB -0.627 29.671 30.300 -0.003 0.000 0.856 115 R HN 0.403 nan 8.270 nan 0.000 0.437 116 A N 1.522 124.340 122.820 -0.003 0.000 1.902 116 A HA -0.176 4.144 4.320 0.000 0.000 0.217 116 A C 1.726 179.306 177.584 -0.006 0.000 1.181 116 A CA 1.498 53.533 52.037 -0.003 0.000 0.623 116 A CB -0.412 18.587 19.000 -0.001 0.000 0.818 116 A HN 0.251 nan 8.150 nan 0.000 0.443 117 N N 0.219 118.914 118.700 -0.008 0.000 2.120 117 N HA -0.090 4.650 4.740 0.000 0.000 0.188 117 N C 1.631 177.132 175.510 -0.015 0.000 1.024 117 N CA 1.578 54.620 53.050 -0.013 0.000 0.852 117 N CB -0.477 38.000 38.487 -0.017 0.000 1.003 117 N HN 0.568 nan 8.380 nan 0.000 0.424 118 I N 1.067 121.628 120.570 -0.015 0.000 2.202 118 I HA -0.217 3.954 4.170 0.000 0.000 0.242 118 I C 2.325 178.434 176.117 -0.014 0.000 1.091 118 I CA 1.049 62.339 61.300 -0.016 0.000 1.368 118 I CB -0.325 37.666 38.000 -0.016 0.000 1.058 118 I HN 0.053 nan 8.210 nan 0.000 0.410 119 A N 0.799 123.613 122.820 -0.009 0.000 1.908 119 A HA -0.206 4.115 4.320 0.000 0.000 0.218 119 A C 2.556 180.136 177.584 -0.007 0.000 1.181 119 A CA 2.003 54.036 52.037 -0.006 0.000 0.627 119 A CB -0.972 18.026 19.000 -0.004 0.000 0.818 119 A HN 0.435 nan 8.150 nan 0.000 0.445 120 A N 0.117 122.933 122.820 -0.007 0.000 1.865 120 A HA -0.241 4.079 4.320 0.000 0.000 0.217 120 A C 1.781 179.359 177.584 -0.010 0.000 1.191 120 A CA 2.069 54.101 52.037 -0.007 0.000 0.623 120 A CB -0.735 18.260 19.000 -0.008 0.000 0.826 120 A HN 0.462 nan 8.150 nan 0.000 0.444 121 D N -0.267 120.125 120.400 -0.014 0.000 2.178 121 D HA -0.057 4.584 4.640 0.000 0.000 0.202 121 D C 1.572 177.861 176.300 -0.019 0.000 0.974 121 D CA 0.909 54.898 54.000 -0.018 0.000 0.841 121 D CB -0.191 40.595 40.800 -0.025 0.000 0.953 121 D HN 0.478 nan 8.370 nan 0.000 0.478 122 L N -0.029 121.184 121.223 -0.017 0.000 2.607 122 L HA 0.075 4.416 4.340 0.000 0.000 0.228 122 L C 0.172 177.038 176.870 -0.006 0.000 1.123 122 L CA -0.156 54.675 54.840 -0.016 0.000 0.890 122 L CB 0.013 42.060 42.059 -0.019 0.000 1.103 122 L HN -0.120 nan 8.230 nan 0.000 0.468 123 D N 1.342 121.740 120.400 -0.004 0.000 2.689 123 D HA -0.210 4.430 4.640 0.000 0.000 0.237 123 D C -0.504 175.798 176.300 0.004 0.000 1.148 123 D CA 0.766 54.767 54.000 0.001 0.000 0.656 123 D CB -0.914 39.889 40.800 0.004 0.000 1.050 123 D HN 0.186 nan 8.370 nan 0.000 0.426 124 L N -0.020 121.204 121.223 0.003 0.000 2.334 124 L HA 0.604 4.944 4.340 0.000 0.000 0.273 124 L C -1.709 175.164 176.870 0.005 0.000 1.013 124 L CA -2.105 52.739 54.840 0.006 0.000 0.816 124 L CB 1.593 43.656 42.059 0.006 0.000 1.278 124 L HN -0.105 nan 8.230 nan 0.000 0.431 125 P HA -0.015 nan 4.420 nan 0.000 0.266 125 P C 0.538 177.841 177.300 0.005 0.000 1.195 125 P CA -0.366 62.738 63.100 0.006 0.000 0.768 125 P CB 0.669 32.374 31.700 0.009 0.000 0.838 126 L N 3.017 124.242 121.223 0.003 0.000 2.081 126 L HA -0.213 4.128 4.340 0.000 0.000 0.212 126 L C 1.527 178.398 176.870 0.001 0.000 1.080 126 L CA 2.132 56.973 54.840 0.001 0.000 0.754 126 L CB -1.116 40.942 42.059 -0.000 0.000 0.893 126 L HN 0.455 nan 8.230 nan 0.000 0.433 127 D N -1.556 118.846 120.400 0.003 0.000 2.371 127 D HA -0.153 4.487 4.640 0.000 0.000 0.234 127 D C 1.556 177.859 176.300 0.005 0.000 1.049 127 D CA 0.576 54.578 54.000 0.003 0.000 0.907 127 D CB -0.301 40.501 40.800 0.003 0.000 0.891 127 D HN 0.386 nan 8.370 nan 0.000 0.531 128 R N -0.456 120.048 120.500 0.007 0.000 2.472 128 R HA 0.285 4.625 4.340 0.000 0.000 0.279 128 R C -0.501 175.803 176.300 0.006 0.000 0.953 128 R CA -0.160 55.946 56.100 0.009 0.000 1.088 128 R CB 1.506 31.816 30.300 0.016 0.000 1.197 128 R HN 0.014 nan 8.270 nan 0.000 0.536 129 V N 1.054 120.969 119.914 0.002 0.000 2.531 129 V HA 0.325 4.445 4.120 0.000 0.000 0.301 129 V C -0.913 175.180 176.094 -0.002 0.000 1.034 129 V CA -1.032 61.268 62.300 -0.001 0.000 0.865 129 V CB 1.909 33.730 31.823 -0.003 0.000 0.995 129 V HN 0.109 nan 8.190 nan 0.000 0.424 130 N N 2.664 121.363 118.700 -0.002 0.000 2.225 130 N HA 0.771 5.511 4.740 0.000 0.000 0.298 130 N C -1.614 173.894 175.510 -0.004 0.000 1.076 130 N CA -0.332 52.716 53.050 -0.003 0.000 0.792 130 N CB 2.338 40.824 38.487 -0.003 0.000 1.498 130 N HN 0.390 nan 8.380 nan 0.000 0.474 131 V N 2.516 122.427 119.914 -0.004 0.000 2.638 131 V HA 0.535 4.656 4.120 0.000 0.000 0.306 131 V C -0.551 175.540 176.094 -0.005 0.000 1.052 131 V CA -0.745 61.552 62.300 -0.005 0.000 0.885 131 V CB 1.778 33.598 31.823 -0.006 0.000 0.999 131 V HN 0.606 nan 8.190 nan 0.000 0.424 132 K N 2.518 122.915 120.400 -0.005 0.000 2.340 132 K HA 0.934 5.254 4.320 0.000 0.000 0.244 132 K C -0.770 175.825 176.600 -0.008 0.000 0.973 132 K CA -0.766 55.517 56.287 -0.006 0.000 0.828 132 K CB 2.776 35.274 32.500 -0.004 0.000 1.226 132 K HN 0.788 nan 8.250 nan 0.000 0.437 133 A N 1.942 124.756 122.820 -0.010 0.000 2.393 133 A HA 0.655 4.975 4.320 0.000 0.000 0.306 133 A C -1.200 176.376 177.584 -0.014 0.000 1.050 133 A CA -0.790 51.239 52.037 -0.013 0.000 0.724 133 A CB 1.160 20.152 19.000 -0.014 0.000 1.248 133 A HN 0.470 nan 8.150 nan 0.000 0.424 134 K N 0.971 121.362 120.400 -0.016 0.000 2.469 134 K HA 0.602 4.923 4.320 0.000 0.000 0.254 134 K C -0.025 176.562 176.600 -0.021 0.000 0.939 134 K CA -0.372 55.905 56.287 -0.016 0.000 0.812 134 K CB 2.040 34.533 32.500 -0.012 0.000 1.301 134 K HN 0.945 nan 8.250 nan 0.000 0.433 135 T N -1.750 112.792 114.554 -0.020 0.000 2.824 135 T HA 0.226 4.576 4.350 0.000 0.000 0.277 135 T C 0.611 175.294 174.700 -0.027 0.000 0.975 135 T CA -0.294 61.792 62.100 -0.023 0.000 0.966 135 T CB 0.660 69.517 68.868 -0.019 0.000 1.054 135 T HN 0.417 nan 8.240 nan 0.000 0.533 136 N N 0.280 118.960 118.700 -0.034 0.000 2.279 136 N HA 0.121 4.862 4.740 0.000 0.000 0.226 136 N C -0.354 175.133 175.510 -0.038 0.000 1.126 136 N CA -0.127 52.895 53.050 -0.046 0.000 0.846 136 N CB -0.387 38.053 38.487 -0.079 0.000 1.050 136 N HN 0.623 nan 8.380 nan 0.000 0.502 137 E N -0.287 119.898 120.200 -0.025 0.000 2.328 137 E HA -0.335 4.015 4.350 0.000 0.000 0.233 137 E C 0.337 176.926 176.600 -0.017 0.000 1.219 137 E CA 1.144 57.533 56.400 -0.018 0.000 0.717 137 E CB -2.169 27.521 29.700 -0.017 0.000 1.210 137 E HN 0.615 nan 8.360 nan 0.000 0.381 138 K N -1.788 118.602 120.400 -0.017 0.000 3.274 138 K HA -0.222 4.098 4.320 0.000 0.000 0.300 138 K C 0.270 176.859 176.600 -0.019 0.000 1.230 138 K CA 1.913 58.194 56.287 -0.011 0.000 0.884 138 K CB -2.420 30.078 32.500 -0.002 0.000 1.242 138 K HN 0.315 nan 8.250 nan 0.000 0.467 139 L N 0.025 121.225 121.223 -0.037 0.000 2.307 139 L HA 0.665 5.005 4.340 0.000 0.000 0.282 139 L C 1.569 178.388 176.870 -0.086 0.000 1.051 139 L CA 0.269 55.080 54.840 -0.048 0.000 0.804 139 L CB 1.585 43.614 42.059 -0.049 0.000 1.197 139 L HN 1.039 nan 8.230 nan 0.000 0.431 140 G N 1.842 110.603 108.800 -0.065 0.000 2.750 140 G HA2 -0.368 3.592 3.960 0.000 0.000 0.228 140 G HA3 -0.368 3.592 3.960 0.000 0.000 0.228 140 G C 0.143 174.996 174.900 -0.078 0.000 1.367 140 G CA 0.516 45.559 45.100 -0.096 0.000 0.871 140 G HN 0.860 nan 8.290 nan 0.000 0.560 141 Y N -1.256 119.062 120.300 0.029 0.000 2.274 141 Y HA 0.174 4.724 4.550 0.001 0.000 0.290 141 Y C 2.725 178.645 175.900 0.034 0.000 1.145 141 Y CA 1.705 59.824 58.100 0.032 0.000 1.203 141 Y CB -0.613 37.868 38.460 0.034 0.000 0.984 141 Y HN 0.392 nan 8.280 nan 0.000 0.533 142 L N 0.647 121.681 121.223 -0.316 0.000 2.027 142 L HA -0.059 4.281 4.340 0.000 0.000 0.206 142 L C 2.794 179.632 176.870 -0.053 0.000 1.074 142 L CA 1.324 56.085 54.840 -0.131 0.000 0.745 142 L CB -1.104 40.815 42.059 -0.233 0.000 0.898 142 L HN 0.500 nan 8.230 nan 0.000 0.433 143 G N -0.367 108.385 108.800 -0.080 0.000 2.443 143 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 143 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 143 G C 1.654 176.558 174.900 0.006 0.000 1.131 143 G CA 0.139 45.219 45.100 -0.033 0.000 0.775 143 G HN 0.299 nan 8.290 nan 0.000 0.547 144 R N -0.138 120.378 120.500 0.027 0.000 2.310 144 R HA 0.219 4.559 4.340 0.000 0.000 0.202 144 R C 1.563 177.906 176.300 0.072 0.000 0.933 144 R CA 0.410 56.541 56.100 0.052 0.000 1.054 144 R CB 0.196 30.535 30.300 0.065 0.000 0.985 144 R HN 0.326 nan 8.270 nan 0.000 0.489 145 G N 1.672 110.519 108.800 0.079 0.000 2.160 145 G HA2 -0.293 3.668 3.960 0.000 0.000 0.244 145 G HA3 -0.293 3.668 3.960 0.000 0.000 0.244 145 G C 0.351 175.325 174.900 0.124 0.000 1.022 145 G CA 0.331 45.493 45.100 0.103 0.000 0.741 145 G HN 0.448 nan 8.290 nan 0.000 0.508 146 E N -0.677 119.610 120.200 0.144 0.000 2.447 146 E HA 0.410 4.761 4.350 0.000 0.000 0.195 146 E C 1.410 178.106 176.600 0.160 0.000 1.028 146 E CA 0.562 57.050 56.400 0.147 0.000 0.876 146 E CB 0.545 30.340 29.700 0.159 0.000 0.885 146 E HN 0.793 nan 8.360 nan 0.000 0.500 147 G N 0.266 109.186 108.800 0.199 0.000 2.559 147 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 147 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 147 G C -1.650 173.344 174.900 0.157 0.000 1.424 147 G CA -0.801 44.412 45.100 0.189 0.000 0.786 147 G HN -0.013 nan 8.290 nan 0.000 0.485 148 I N 0.352 120.996 120.570 0.123 0.000 2.569 148 I HA 0.414 4.584 4.170 0.000 0.000 0.290 148 I C -0.458 175.685 176.117 0.045 0.000 1.088 148 I CA -0.629 60.709 61.300 0.064 0.000 1.047 148 I CB 2.550 40.565 38.000 0.025 0.000 1.237 148 I HN 0.666 nan 8.210 nan 0.000 0.421 149 E N 4.836 125.043 120.200 0.011 0.000 2.221 149 E HA 0.834 5.184 4.350 0.000 0.000 0.268 149 E C -1.474 175.083 176.600 -0.072 0.000 0.933 149 E CA -0.680 55.686 56.400 -0.057 0.000 0.809 149 E CB 2.236 31.934 29.700 -0.004 0.000 1.190 149 E HN 0.697 nan 8.360 nan 0.000 0.406 150 A N 3.103 125.842 122.820 -0.135 0.000 2.435 150 A HA 0.495 4.815 4.320 0.000 0.000 0.304 150 A C -1.267 176.283 177.584 -0.056 0.000 1.064 150 A CA -0.668 51.326 52.037 -0.073 0.000 0.727 150 A CB 1.761 20.729 19.000 -0.053 0.000 1.284 150 A HN 0.659 nan 8.150 nan 0.000 0.415 151 Q N -0.121 119.686 119.800 0.011 0.000 2.375 151 Q HA 0.731 5.071 4.340 0.000 0.000 0.271 151 Q C -0.727 175.299 176.000 0.044 0.000 1.074 151 Q CA -0.768 55.073 55.803 0.063 0.000 0.808 151 Q CB 2.628 31.416 28.738 0.082 0.000 1.327 151 Q HN 1.084 nan 8.270 nan 0.000 0.441 152 A N 0.912 123.765 122.820 0.055 0.000 2.515 152 A HA 0.923 5.243 4.320 0.000 0.000 0.298 152 A C -1.662 175.943 177.584 0.035 0.000 1.059 152 A CA -0.504 51.554 52.037 0.036 0.000 0.698 152 A CB 1.806 20.824 19.000 0.029 0.000 1.289 152 A HN 0.686 nan 8.150 nan 0.000 0.404 153 A N 0.325 123.157 122.820 0.021 0.000 2.371 153 A HA 0.928 5.249 4.320 0.000 0.000 0.311 153 A C -0.296 177.292 177.584 0.006 0.000 1.068 153 A CA 0.048 52.094 52.037 0.015 0.000 0.744 153 A CB 1.384 20.392 19.000 0.013 0.000 1.239 153 A HN 2.485 nan 8.150 nan 0.000 0.435 154 A N 1.289 124.110 122.820 0.001 0.000 2.449 154 A HA 0.742 5.062 4.320 0.000 0.000 0.302 154 A C -1.413 176.174 177.584 0.004 0.000 1.048 154 A CA -0.430 51.605 52.037 -0.004 0.000 0.708 154 A CB 1.328 20.314 19.000 -0.023 0.000 1.274 154 A HN 1.723 nan 8.150 nan 0.000 0.410 155 L N 3.080 124.317 121.223 0.024 0.000 2.341 155 L HA 0.839 5.179 4.340 0.000 0.000 0.278 155 L C -0.368 176.558 176.870 0.094 0.000 1.005 155 L CA -0.375 54.503 54.840 0.064 0.000 0.818 155 L CB 1.906 44.011 42.059 0.076 0.000 1.259 155 L HN 1.077 nan 8.230 nan 0.000 0.418 156 V N 2.839 122.821 119.914 0.113 0.000 3.141 156 V HA 0.888 5.008 4.120 0.000 0.000 0.312 156 V C -1.460 174.746 176.094 0.186 0.000 1.157 156 V CA -0.791 61.581 62.300 0.120 0.000 1.041 156 V CB 1.870 33.701 31.823 0.013 0.000 1.071 156 V HN 0.712 nan 8.190 nan 0.000 0.441 157 V N 0.772 120.779 119.914 0.155 0.000 2.808 157 V HA 0.936 5.057 4.120 0.000 0.000 0.308 157 V C 0.250 176.384 176.094 0.067 0.000 1.099 157 V CA 0.368 62.645 62.300 -0.039 0.000 0.920 157 V CB 1.788 33.309 31.823 -0.503 0.000 1.014 157 V HN 1.680 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.493 120.500 -0.012 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.924 56.100 -0.293 0.000 0.921 158 R CB 0.000 30.012 30.300 -0.480 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535