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 3kxy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDLTSKVNRL LAEFAGRIGL PSLSLDEEGM ASLLFDEQVG VTLLLLAERE DATA SEQUENCE RLLLEADVVG IDVLGEGIFR QLASFNRHWH RFDLHFGFDE LTGKVQLYAQ DATA SEQUENCE ILAAQLTLEC FEATLANLLD HAEFWQRLLP CAS 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 0.810 121.208 120.400 -0.003 0.000 2.447 2 D HA 0.272 4.912 4.640 -0.001 0.000 0.265 2 D C 1.005 177.302 176.300 -0.004 0.000 1.250 2 D CA -0.690 53.309 54.000 -0.003 0.000 1.046 2 D CB 0.494 41.292 40.800 -0.003 0.000 1.095 2 D HN 0.410 nan 8.370 nan 0.000 0.555 3 L N -0.490 120.731 121.223 -0.003 0.000 2.083 3 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 3 L C 1.963 178.828 176.870 -0.009 0.000 1.083 3 L CA 1.990 56.827 54.840 -0.005 0.000 0.752 3 L CB -1.138 40.920 42.059 -0.001 0.000 0.899 3 L HN 0.543 nan 8.230 nan 0.000 0.433 4 T N -1.421 113.128 114.554 -0.008 0.000 2.720 4 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 4 T C 2.081 176.772 174.700 -0.014 0.000 1.037 4 T CA 1.670 63.764 62.100 -0.010 0.000 1.144 4 T CB -0.366 68.498 68.868 -0.007 0.000 0.864 4 T HN 0.471 nan 8.240 nan 0.000 0.444 5 S N 0.427 116.120 115.700 -0.011 0.000 2.383 5 S HA -0.090 4.379 4.470 -0.001 0.000 0.227 5 S C 2.014 176.605 174.600 -0.016 0.000 1.026 5 S CA 1.157 59.350 58.200 -0.012 0.000 0.981 5 S CB -0.162 63.033 63.200 -0.008 0.000 0.818 5 S HN 0.462 nan 8.310 nan 0.000 0.472 6 K N 0.380 120.770 120.400 -0.016 0.000 2.026 6 K HA -0.041 4.278 4.320 -0.001 0.000 0.208 6 K C 2.057 178.635 176.600 -0.036 0.000 1.048 6 K CA 1.576 57.852 56.287 -0.020 0.000 0.929 6 K CB -0.478 32.014 32.500 -0.014 0.000 0.713 6 K HN 0.239 nan 8.250 nan 0.000 0.439 7 V N 2.308 122.197 119.914 -0.042 0.000 2.343 7 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 7 V C 1.828 177.871 176.094 -0.084 0.000 1.051 7 V CA 1.652 63.908 62.300 -0.073 0.000 1.036 7 V CB -0.570 31.217 31.823 -0.059 0.000 0.654 7 V HN 0.326 nan 8.190 nan 0.000 0.451 8 N N 0.136 118.806 118.700 -0.051 0.000 2.166 8 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 8 N C 1.970 177.459 175.510 -0.036 0.000 1.019 8 N CA 1.466 54.492 53.050 -0.039 0.000 0.856 8 N CB -0.410 38.065 38.487 -0.021 0.000 0.993 8 N HN 0.481 nan 8.380 nan 0.000 0.426 9 R N 0.668 121.148 120.500 -0.033 0.000 2.073 9 R HA 0.033 4.373 4.340 -0.001 0.000 0.229 9 R C 2.267 178.549 176.300 -0.031 0.000 1.120 9 R CA 0.587 56.674 56.100 -0.022 0.000 0.967 9 R CB -0.362 29.929 30.300 -0.015 0.000 0.862 9 R HN 0.188 nan 8.270 nan 0.000 0.436 10 L N 0.915 122.099 121.223 -0.064 0.000 2.042 10 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 10 L C 2.073 178.870 176.870 -0.122 0.000 1.076 10 L CA 1.361 56.142 54.840 -0.100 0.000 0.749 10 L CB -0.150 41.809 42.059 -0.167 0.000 0.893 10 L HN 0.298 nan 8.230 nan 0.000 0.432 11 L N -0.616 120.516 121.223 -0.151 0.000 2.141 11 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 11 L C 2.791 179.699 176.870 0.063 0.000 1.094 11 L CA 0.953 55.740 54.840 -0.087 0.000 0.763 11 L CB -0.836 41.169 42.059 -0.090 0.000 0.908 11 L HN 0.347 nan 8.230 nan 0.000 0.437 12 A N -0.047 122.787 122.820 0.024 0.000 1.898 12 A HA -0.245 4.075 4.320 -0.001 0.000 0.216 12 A C 2.277 179.885 177.584 0.041 0.000 1.181 12 A CA 1.743 53.799 52.037 0.031 0.000 0.620 12 A CB -0.454 18.552 19.000 0.011 0.000 0.819 12 A HN 0.450 nan 8.150 nan 0.000 0.442 13 E N -1.255 118.973 120.200 0.046 0.000 2.077 13 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 13 E C 1.774 178.429 176.600 0.093 0.000 0.989 13 E CA 1.372 57.805 56.400 0.055 0.000 0.800 13 E CB -0.268 29.463 29.700 0.052 0.000 0.746 13 E HN 0.606 nan 8.360 nan 0.000 0.452 14 F N 1.075 121.019 119.950 -0.011 0.000 2.134 14 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 14 F C 2.002 177.836 175.800 0.056 0.000 1.097 14 F CA 1.505 59.530 58.000 0.042 0.000 1.264 14 F CB -0.451 38.570 39.000 0.036 0.000 1.001 14 F HN 0.078 nan 8.300 nan 0.000 0.479 15 A N 0.496 123.315 122.820 -0.003 0.000 1.902 15 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 15 A C 2.473 179.973 177.584 -0.141 0.000 1.181 15 A CA 1.680 53.656 52.037 -0.101 0.000 0.623 15 A CB -1.842 17.172 19.000 0.024 0.000 0.818 15 A HN 0.516 nan 8.150 nan 0.000 0.443 16 G N -0.767 107.986 108.800 -0.078 0.000 2.443 16 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.219 16 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.219 16 G C 1.739 176.587 174.900 -0.087 0.000 1.131 16 G CA 0.773 45.835 45.100 -0.063 0.000 0.775 16 G HN 0.595 nan 8.290 nan 0.000 0.547 17 R N 0.231 120.654 120.500 -0.127 0.000 2.075 17 R HA 0.082 4.422 4.340 -0.001 0.000 0.226 17 R C 2.618 178.821 176.300 -0.162 0.000 1.114 17 R CA 1.338 57.368 56.100 -0.118 0.000 0.972 17 R CB -0.472 29.776 30.300 -0.086 0.000 0.869 17 R HN 0.618 nan 8.270 nan 0.000 0.437 18 I N -2.962 117.428 120.570 -0.301 0.000 2.876 18 I HA 0.260 4.429 4.170 -0.001 0.000 0.264 18 I C 1.000 177.030 176.117 -0.144 0.000 1.204 18 I CA 1.115 62.266 61.300 -0.248 0.000 1.485 18 I CB 0.208 37.972 38.000 -0.393 0.000 1.103 18 I HN 0.280 nan 8.210 nan 0.000 0.446 19 G N 1.739 110.459 108.800 -0.134 0.000 2.143 19 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.175 19 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.175 19 G C -0.090 174.768 174.900 -0.069 0.000 1.004 19 G CA -0.226 44.825 45.100 -0.080 0.000 0.671 19 G HN 0.302 nan 8.290 nan 0.000 0.512 20 L N 0.084 121.256 121.223 -0.084 0.000 2.375 20 L HA 0.357 4.697 4.340 -0.001 0.000 0.271 20 L C -0.532 176.316 176.870 -0.037 0.000 1.107 20 L CA -1.999 52.808 54.840 -0.054 0.000 0.806 20 L CB 1.175 43.206 42.059 -0.047 0.000 1.146 20 L HN -0.114 nan 8.230 nan 0.000 0.447 21 P HA -0.085 nan 4.420 nan 0.000 0.216 21 P C -0.190 177.105 177.300 -0.009 0.000 1.153 21 P CA 0.805 63.896 63.100 -0.016 0.000 0.848 21 P CB 0.268 31.960 31.700 -0.012 0.000 0.787 22 S N -2.301 113.397 115.700 -0.002 0.000 2.587 22 S HA 0.619 5.089 4.470 -0.001 0.000 0.269 22 S C -1.871 172.744 174.600 0.025 0.000 1.154 22 S CA -0.863 57.342 58.200 0.009 0.000 0.824 22 S CB 1.385 64.589 63.200 0.006 0.000 1.118 22 S HN -0.060 nan 8.310 nan 0.000 0.462 23 L N 1.827 123.073 121.223 0.038 0.000 2.676 23 L HA 0.742 5.081 4.340 -0.001 0.000 0.262 23 L C -1.045 175.848 176.870 0.038 0.000 0.965 23 L CA 0.321 55.196 54.840 0.059 0.000 0.920 23 L CB 1.470 43.605 42.059 0.127 0.000 1.260 23 L HN 1.202 nan 8.230 nan 0.000 0.422 24 S N 3.756 119.472 115.700 0.025 0.000 2.595 24 S HA 0.791 5.261 4.470 -0.001 0.000 0.281 24 S C -0.617 173.989 174.600 0.011 0.000 1.117 24 S CA -1.029 57.177 58.200 0.010 0.000 0.873 24 S CB 1.600 64.803 63.200 0.005 0.000 1.108 24 S HN 0.552 nan 8.310 nan 0.000 0.477 25 L N 2.483 123.707 121.223 0.002 0.000 2.426 25 L HA 0.332 4.671 4.340 -0.001 0.000 0.271 25 L C 0.650 177.523 176.870 0.006 0.000 1.169 25 L CA -0.605 54.239 54.840 0.005 0.000 0.836 25 L CB 0.076 42.135 42.059 -0.001 0.000 1.112 25 L HN 0.850 nan 8.230 nan 0.000 0.465 26 D N 1.651 122.056 120.400 0.008 0.000 2.425 26 D HA -0.030 4.610 4.640 -0.001 0.000 0.274 26 D C 0.646 176.948 176.300 0.003 0.000 1.242 26 D CA -0.433 53.571 54.000 0.006 0.000 1.060 26 D CB 0.301 41.106 40.800 0.007 0.000 1.112 26 D HN 0.547 nan 8.370 nan 0.000 0.561 27 E N -0.608 119.593 120.200 0.002 0.000 2.485 27 E HA -0.055 4.294 4.350 -0.001 0.000 0.194 27 E C 0.380 176.981 176.600 0.000 0.000 1.098 27 E CA 0.317 56.717 56.400 0.001 0.000 0.878 27 E CB -0.131 29.569 29.700 0.000 0.000 0.939 27 E HN 0.429 nan 8.360 nan 0.000 0.503 28 E N 0.893 121.094 120.200 0.001 0.000 2.244 28 E HA 0.132 4.482 4.350 -0.001 0.000 0.196 28 E C 0.799 177.399 176.600 -0.001 0.000 0.939 28 E CA 0.685 57.085 56.400 0.000 0.000 0.884 28 E CB 0.469 30.170 29.700 0.001 0.000 0.850 28 E HN 0.259 nan 8.360 nan 0.000 0.481 29 G N 1.209 110.010 108.800 0.001 0.000 2.487 29 G HA2 0.618 4.577 3.960 -0.001 0.000 0.314 29 G HA3 0.618 4.577 3.960 -0.001 0.000 0.314 29 G C -0.419 174.485 174.900 0.008 0.000 1.267 29 G CA -0.429 44.673 45.100 0.004 0.000 0.937 29 G HN -0.140 nan 8.290 nan 0.000 0.481 30 M N 1.109 120.716 119.600 0.012 0.000 2.658 30 M HA 0.792 5.271 4.480 -0.001 0.000 0.295 30 M C -0.355 175.961 176.300 0.027 0.000 1.248 30 M CA -0.889 54.423 55.300 0.020 0.000 0.843 30 M CB 2.850 35.461 32.600 0.018 0.000 1.749 30 M HN 0.613 nan 8.290 nan 0.000 0.464 31 A N 0.826 123.671 122.820 0.041 0.000 2.549 31 A HA 0.835 5.154 4.320 -0.001 0.000 0.297 31 A C -1.412 176.211 177.584 0.066 0.000 1.061 31 A CA -0.645 51.422 52.037 0.050 0.000 0.690 31 A CB 2.075 21.110 19.000 0.058 0.000 1.287 31 A HN 0.664 nan 8.150 nan 0.000 0.402 32 S N 0.877 116.612 115.700 0.058 0.000 2.538 32 S HA 0.832 5.302 4.470 -0.001 0.000 0.288 32 S C -1.078 173.550 174.600 0.046 0.000 1.108 32 S CA -0.451 57.786 58.200 0.062 0.000 0.971 32 S CB 0.575 63.801 63.200 0.044 0.000 1.041 32 S HN 0.656 nan 8.310 nan 0.000 0.483 33 L N 3.049 124.303 121.223 0.052 0.000 2.309 33 L HA 0.744 5.084 4.340 -0.001 0.000 0.261 33 L C -1.349 175.460 176.870 -0.102 0.000 1.021 33 L CA -1.101 53.698 54.840 -0.068 0.000 0.823 33 L CB 1.973 43.961 42.059 -0.118 0.000 1.366 33 L HN 0.531 nan 8.230 nan 0.000 0.423 34 L N 1.300 122.366 121.223 -0.261 0.000 2.406 34 L HA 0.563 4.902 4.340 -0.001 0.000 0.272 34 L C -1.487 175.215 176.870 -0.281 0.000 0.980 34 L CA 0.097 54.852 54.840 -0.142 0.000 0.831 34 L CB 1.321 43.345 42.059 -0.058 0.000 1.253 34 L HN 0.200 nan 8.230 nan 0.000 0.406 35 F N 4.139 124.119 119.950 0.049 0.000 2.404 35 F HA 0.392 4.918 4.527 -0.001 0.000 0.354 35 F C 0.698 176.520 175.800 0.036 0.000 1.122 35 F CA -0.483 57.546 58.000 0.048 0.000 1.080 35 F CB 1.048 40.081 39.000 0.054 0.000 1.131 35 F HN 0.562 nan 8.300 nan 0.000 0.471 36 D N 2.080 122.578 120.400 0.165 0.000 2.945 36 D HA -0.254 4.386 4.640 -0.001 0.000 0.225 36 D C 0.465 176.807 176.300 0.070 0.000 1.158 36 D CA 1.309 55.372 54.000 0.105 0.000 0.805 36 D CB -1.098 39.769 40.800 0.112 0.000 1.098 36 D HN 0.914 nan 8.370 nan 0.000 0.426 37 E N -2.679 117.551 120.200 0.050 0.000 3.065 37 E HA -0.372 3.978 4.350 -0.001 0.000 0.277 37 E C 1.110 177.738 176.600 0.046 0.000 1.008 37 E CA 1.568 57.988 56.400 0.033 0.000 0.864 37 E CB -0.670 29.044 29.700 0.023 0.000 1.439 37 E HN 0.518 nan 8.360 nan 0.000 0.445 38 Q N -0.498 119.345 119.800 0.072 0.000 2.546 38 Q HA 0.172 4.511 4.340 -0.001 0.000 0.203 38 Q C -0.110 175.945 176.000 0.091 0.000 0.740 38 Q CA 0.789 56.634 55.803 0.071 0.000 0.879 38 Q CB 1.163 29.941 28.738 0.066 0.000 1.265 38 Q HN 0.087 nan 8.270 nan 0.000 0.585 39 V N 2.394 122.389 119.914 0.135 0.000 2.385 39 V HA 0.695 4.814 4.120 -0.001 0.000 0.269 39 V C 0.399 176.627 176.094 0.223 0.000 1.043 39 V CA -0.202 62.191 62.300 0.155 0.000 0.906 39 V CB 0.585 32.494 31.823 0.142 0.000 0.995 39 V HN 0.374 nan 8.190 nan 0.000 0.467 40 G N 3.767 112.663 108.800 0.161 0.000 2.377 40 G HA2 0.593 4.553 3.960 -0.001 0.000 0.299 40 G HA3 0.593 4.553 3.960 -0.001 0.000 0.299 40 G C -0.908 174.105 174.900 0.189 0.000 1.150 40 G CA -0.345 44.852 45.100 0.163 0.000 0.847 40 G HN 0.558 nan 8.290 nan 0.000 0.501 41 V N 0.917 120.971 119.914 0.234 0.000 2.735 41 V HA 0.675 4.794 4.120 -0.001 0.000 0.310 41 V C -0.132 176.059 176.094 0.163 0.000 1.061 41 V CA -0.650 61.780 62.300 0.218 0.000 0.913 41 V CB 2.327 34.356 31.823 0.343 0.000 1.005 41 V HN 0.814 nan 8.190 nan 0.000 0.428 42 T N 5.316 119.946 114.554 0.125 0.000 2.879 42 T HA 0.638 4.987 4.350 -0.001 0.000 0.290 42 T C -0.675 174.081 174.700 0.093 0.000 0.993 42 T CA -0.378 61.781 62.100 0.099 0.000 0.975 42 T CB 1.149 70.062 68.868 0.074 0.000 0.981 42 T HN 0.376 nan 8.240 nan 0.000 0.439 43 L N 3.858 125.138 121.223 0.095 0.000 2.295 43 L HA 0.642 4.982 4.340 -0.001 0.000 0.285 43 L C -1.078 175.826 176.870 0.057 0.000 1.035 43 L CA -1.019 53.877 54.840 0.093 0.000 0.806 43 L CB 0.987 43.123 42.059 0.129 0.000 1.214 43 L HN 0.388 nan 8.230 nan 0.000 0.426 44 L N 4.794 126.042 121.223 0.042 0.000 2.415 44 L HA 0.378 4.718 4.340 -0.001 0.000 0.268 44 L C -0.551 176.330 176.870 0.018 0.000 0.984 44 L CA -0.212 54.639 54.840 0.019 0.000 0.853 44 L CB 1.542 43.600 42.059 -0.002 0.000 1.215 44 L HN 0.365 nan 8.230 nan 0.000 0.419 45 L N 4.683 125.916 121.223 0.016 0.000 2.315 45 L HA 0.377 4.716 4.340 -0.001 0.000 0.283 45 L C -0.425 176.448 176.870 0.005 0.000 1.089 45 L CA 0.250 55.097 54.840 0.012 0.000 0.833 45 L CB 0.408 42.471 42.059 0.006 0.000 1.170 45 L HN 0.488 nan 8.230 nan 0.000 0.442 46 L N 7.137 128.364 121.223 0.006 0.000 2.397 46 L HA 0.315 4.654 4.340 -0.001 0.000 0.263 46 L C 1.535 178.407 176.870 0.003 0.000 1.136 46 L CA -0.162 54.679 54.840 0.001 0.000 1.019 46 L CB 0.443 42.502 42.059 -0.000 0.000 1.352 46 L HN 0.932 nan 8.230 nan 0.000 0.420 47 A N 2.629 125.450 122.820 0.001 0.000 1.873 47 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 47 A C 2.245 179.830 177.584 0.002 0.000 1.193 47 A CA 1.947 53.984 52.037 0.001 0.000 0.629 47 A CB -0.240 18.759 19.000 -0.000 0.000 0.826 47 A HN 0.780 nan 8.150 nan 0.000 0.447 48 E N 0.537 120.737 120.200 0.000 0.000 2.118 48 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 48 E C 1.680 178.281 176.600 0.002 0.000 0.992 48 E CA 1.586 57.986 56.400 0.000 0.000 0.804 48 E CB -0.465 29.235 29.700 -0.001 0.000 0.741 48 E HN 0.710 nan 8.360 nan 0.000 0.458 49 R N 0.534 121.035 120.500 0.002 0.000 2.334 49 R HA 0.127 4.467 4.340 -0.001 0.000 0.216 49 R C -0.030 176.275 176.300 0.009 0.000 0.905 49 R CA 0.309 56.412 56.100 0.005 0.000 1.064 49 R CB 0.111 30.413 30.300 0.003 0.000 1.046 49 R HN 0.184 nan 8.270 nan 0.000 0.508 50 E N 1.143 121.348 120.200 0.009 0.000 2.389 50 E HA -0.229 4.120 4.350 -0.001 0.000 0.243 50 E C -0.876 175.735 176.600 0.018 0.000 1.154 50 E CA 0.635 57.042 56.400 0.012 0.000 0.723 50 E CB -0.889 28.818 29.700 0.012 0.000 1.261 50 E HN 0.387 nan 8.360 nan 0.000 0.390 51 R N 0.227 120.739 120.500 0.020 0.000 2.744 51 R HA 0.616 4.955 4.340 -0.001 0.000 0.279 51 R C -0.906 175.412 176.300 0.031 0.000 0.977 51 R CA -1.177 54.940 56.100 0.029 0.000 0.906 51 R CB 1.573 31.890 30.300 0.030 0.000 1.197 51 R HN -0.011 nan 8.270 nan 0.000 0.463 52 L N 3.381 124.631 121.223 0.045 0.000 2.298 52 L HA 0.416 4.755 4.340 -0.001 0.000 0.284 52 L C -1.066 175.840 176.870 0.060 0.000 1.013 52 L CA -0.378 54.495 54.840 0.055 0.000 0.824 52 L CB 1.157 43.262 42.059 0.078 0.000 1.221 52 L HN 0.503 nan 8.230 nan 0.000 0.418 53 L N 5.663 126.913 121.223 0.044 0.000 2.350 53 L HA 0.458 4.798 4.340 -0.001 0.000 0.275 53 L C -0.883 176.017 176.870 0.050 0.000 1.099 53 L CA -0.693 54.167 54.840 0.034 0.000 0.808 53 L CB 1.225 43.278 42.059 -0.011 0.000 1.149 53 L HN 0.472 nan 8.230 nan 0.000 0.442 54 L N 3.006 124.261 121.223 0.052 0.000 2.362 54 L HA 0.485 4.824 4.340 -0.001 0.000 0.275 54 L C -0.540 176.384 176.870 0.090 0.000 0.998 54 L CA -0.180 54.693 54.840 0.054 0.000 0.820 54 L CB 1.936 43.998 42.059 0.005 0.000 1.270 54 L HN 0.510 nan 8.230 nan 0.000 0.415 55 E N 1.979 122.244 120.200 0.108 0.000 2.263 55 E HA 0.784 5.133 4.350 -0.001 0.000 0.268 55 E C -1.201 175.464 176.600 0.108 0.000 0.884 55 E CA -0.796 55.713 56.400 0.181 0.000 0.766 55 E CB 2.395 32.236 29.700 0.234 0.000 1.196 55 E HN 0.630 nan 8.360 nan 0.000 0.416 56 A N 2.940 125.790 122.820 0.051 0.000 2.365 56 A HA 0.500 4.819 4.320 -0.001 0.000 0.318 56 A C -0.993 176.602 177.584 0.018 0.000 1.091 56 A CA -0.915 51.145 52.037 0.037 0.000 0.763 56 A CB 0.981 19.983 19.000 0.003 0.000 1.248 56 A HN 0.514 nan 8.150 nan 0.000 0.442 57 D N 1.979 122.408 120.400 0.050 0.000 2.312 57 D HA 0.349 4.988 4.640 -0.001 0.000 0.252 57 D C 1.057 177.388 176.300 0.052 0.000 1.150 57 D CA -0.061 53.966 54.000 0.044 0.000 0.870 57 D CB 1.688 42.519 40.800 0.052 0.000 1.153 57 D HN 0.110 nan 8.370 nan 0.000 0.457 58 V N 2.335 122.282 119.914 0.056 0.000 2.490 58 V HA 0.144 4.263 4.120 -0.001 0.000 0.238 58 V C 0.634 176.774 176.094 0.077 0.000 1.056 58 V CA 0.467 62.819 62.300 0.086 0.000 1.075 58 V CB 0.477 32.378 31.823 0.131 0.000 0.746 58 V HN 0.391 nan 8.190 nan 0.000 0.479 59 V N -1.298 118.656 119.914 0.067 0.000 3.204 59 V HA 0.764 4.884 4.120 -0.001 0.000 0.298 59 V C -0.586 175.546 176.094 0.064 0.000 1.328 59 V CA -0.055 62.274 62.300 0.048 0.000 1.035 59 V CB 1.868 33.705 31.823 0.023 0.000 1.095 59 V HN 0.380 nan 8.190 nan 0.000 0.442 60 G N 2.426 111.261 108.800 0.058 0.000 2.420 60 G HA2 0.470 4.429 3.960 -0.001 0.000 0.284 60 G HA3 0.470 4.429 3.960 -0.001 0.000 0.284 60 G C 0.625 175.582 174.900 0.095 0.000 1.177 60 G CA -0.118 45.036 45.100 0.091 0.000 0.841 60 G HN 1.009 nan 8.290 nan 0.000 0.527 61 I N 0.542 121.220 120.570 0.180 0.000 2.756 61 I HA -0.126 4.043 4.170 -0.001 0.000 0.262 61 I C 1.957 178.121 176.117 0.078 0.000 1.225 61 I CA 1.377 62.764 61.300 0.146 0.000 1.472 61 I CB 0.002 38.178 38.000 0.293 0.000 1.094 61 I HN 0.724 nan 8.210 nan 0.000 0.454 62 D N 0.158 120.603 120.400 0.074 0.000 2.348 62 D HA -0.151 4.488 4.640 -0.001 0.000 0.216 62 D C 1.456 177.768 176.300 0.020 0.000 0.970 62 D CA 1.026 55.054 54.000 0.047 0.000 0.889 62 D CB -0.116 40.711 40.800 0.045 0.000 0.912 62 D HN 0.346 nan 8.370 nan 0.000 0.524 63 V N -2.163 117.756 119.914 0.008 0.000 3.276 63 V HA 0.357 4.477 4.120 -0.001 0.000 0.319 63 V C -0.010 176.063 176.094 -0.034 0.000 1.427 63 V CA -0.676 61.617 62.300 -0.011 0.000 1.102 63 V CB -0.645 31.172 31.823 -0.010 0.000 1.020 63 V HN 0.064 nan 8.190 nan 0.000 0.456 64 L N 1.826 123.021 121.223 -0.046 0.000 2.307 64 L HA 0.819 5.159 4.340 -0.001 0.000 0.282 64 L C 1.197 178.022 176.870 -0.075 0.000 1.051 64 L CA -0.086 54.700 54.840 -0.091 0.000 0.804 64 L CB 1.314 43.274 42.059 -0.164 0.000 1.197 64 L HN 0.329 nan 8.230 nan 0.000 0.431 65 G N 1.148 109.899 108.800 -0.082 0.000 2.553 65 G HA2 0.208 4.168 3.960 -0.001 0.000 0.278 65 G HA3 0.208 4.168 3.960 -0.001 0.000 0.278 65 G C -0.435 174.428 174.900 -0.062 0.000 1.349 65 G CA -0.311 44.753 45.100 -0.060 0.000 1.037 65 G HN 0.562 nan 8.290 nan 0.000 0.508 66 E N -1.123 119.052 120.200 -0.041 0.000 2.373 66 E HA 0.440 4.789 4.350 -0.001 0.000 0.263 66 E C 0.993 177.571 176.600 -0.036 0.000 1.073 66 E CA 0.890 57.274 56.400 -0.028 0.000 0.894 66 E CB 0.657 30.348 29.700 -0.015 0.000 1.008 66 E HN 1.166 nan 8.360 nan 0.000 0.420 67 G N 3.197 111.986 108.800 -0.019 0.000 2.371 67 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.299 67 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.299 67 G C 0.429 175.292 174.900 -0.063 0.000 1.014 67 G CA 0.617 45.707 45.100 -0.017 0.000 1.097 67 G HN 0.463 nan 8.290 nan 0.000 0.512 68 I N -1.585 118.910 120.570 -0.126 0.000 3.526 68 I HA 0.389 4.559 4.170 -0.001 0.000 0.294 68 I C 1.999 177.896 176.117 -0.367 0.000 1.229 68 I CA 0.106 61.240 61.300 -0.278 0.000 1.408 68 I CB -0.029 37.727 38.000 -0.407 0.000 1.127 68 I HN 0.190 nan 8.210 nan 0.000 0.439 69 F N 0.490 120.331 119.950 -0.182 0.000 2.558 69 F HA 0.068 4.595 4.527 -0.001 0.000 0.298 69 F C 2.515 178.238 175.800 -0.130 0.000 1.119 69 F CA 0.829 58.714 58.000 -0.192 0.000 1.451 69 F CB -0.454 38.425 39.000 -0.202 0.000 1.091 69 F HN -0.032 nan 8.300 nan 0.000 0.563 70 R N 0.346 120.878 120.500 0.053 0.000 2.090 70 R HA -0.118 4.221 4.340 -0.001 0.000 0.228 70 R C 2.006 178.315 176.300 0.016 0.000 1.110 70 R CA 1.270 57.392 56.100 0.037 0.000 0.973 70 R CB -0.125 30.192 30.300 0.028 0.000 0.869 70 R HN 0.292 nan 8.270 nan 0.000 0.440 71 Q N 0.116 119.895 119.800 -0.035 0.000 2.167 71 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 71 Q C 2.105 178.069 176.000 -0.059 0.000 0.970 71 Q CA 1.190 56.974 55.803 -0.030 0.000 0.855 71 Q CB 0.054 28.752 28.738 -0.066 0.000 0.911 71 Q HN 0.390 nan 8.270 nan 0.000 0.438 72 L N -0.057 121.050 121.223 -0.193 0.000 2.217 72 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 72 L C 2.371 179.277 176.870 0.060 0.000 1.107 72 L CA 0.682 55.357 54.840 -0.276 0.000 0.783 72 L CB -0.483 41.276 42.059 -0.501 0.000 0.919 72 L HN 0.193 nan 8.230 nan 0.000 0.442 73 A N -0.670 122.199 122.820 0.081 0.000 1.968 73 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 73 A C 2.493 180.166 177.584 0.148 0.000 1.169 73 A CA 1.562 53.672 52.037 0.122 0.000 0.638 73 A CB -0.287 18.765 19.000 0.085 0.000 0.812 73 A HN 0.331 nan 8.150 nan 0.000 0.446 74 S N -0.942 114.852 115.700 0.158 0.000 2.357 74 S HA -0.080 4.390 4.470 -0.001 0.000 0.221 74 S C 1.641 176.423 174.600 0.303 0.000 1.031 74 S CA 1.223 59.543 58.200 0.199 0.000 0.982 74 S CB -0.510 62.803 63.200 0.187 0.000 0.853 74 S HN 0.641 nan 8.310 nan 0.000 0.458 75 F N 3.524 123.582 119.950 0.181 0.000 2.161 75 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 75 F C 1.788 177.779 175.800 0.318 0.000 1.089 75 F CA 1.245 59.402 58.000 0.262 0.000 1.282 75 F CB -0.462 38.650 39.000 0.187 0.000 1.010 75 F HN 0.107 nan 8.300 nan 0.000 0.485 76 N N 0.551 119.544 118.700 0.487 0.000 2.364 76 N HA -0.178 4.561 4.740 -0.001 0.000 0.183 76 N C 1.963 177.620 175.510 0.245 0.000 1.022 76 N CA 1.005 54.283 53.050 0.380 0.000 0.883 76 N CB -0.535 38.115 38.487 0.272 0.000 0.965 76 N HN 0.424 nan 8.380 nan 0.000 0.438 77 R N 0.239 120.819 120.500 0.134 0.000 2.115 77 R HA -0.046 4.293 4.340 -0.001 0.000 0.230 77 R C 0.263 176.521 176.300 -0.071 0.000 1.111 77 R CA 1.156 57.250 56.100 -0.010 0.000 0.976 77 R CB 0.025 30.205 30.300 -0.200 0.000 0.870 77 R HN 0.366 nan 8.270 nan 0.000 0.445 78 H N -1.087 118.031 119.070 0.080 0.000 2.472 78 H HA 0.001 4.556 4.556 -0.001 0.000 0.287 78 H C 0.450 175.465 175.328 -0.522 0.000 1.112 78 H CA -0.159 55.712 56.048 -0.295 0.000 1.021 78 H CB -0.224 29.378 29.762 -0.267 0.000 1.635 78 H HN 0.491 nan 8.280 nan 0.000 0.559 79 W N 1.619 122.726 121.300 -0.321 0.000 2.425 79 W HA -0.162 4.497 4.660 -0.000 0.000 0.277 79 W C 1.619 178.075 176.519 -0.105 0.000 1.231 79 W CA 1.168 58.396 57.345 -0.195 0.000 1.248 79 W CB -0.557 28.948 29.460 0.074 0.000 1.117 79 W HN 0.241 nan 8.180 nan 0.000 0.568 80 H N -0.172 118.175 119.070 -1.205 0.000 2.543 80 H HA 0.166 4.722 4.556 -0.001 0.000 0.286 80 H C 1.716 176.709 175.328 -0.559 0.000 1.037 80 H CA 1.381 56.716 56.048 -1.189 0.000 1.250 80 H CB -0.696 28.329 29.762 -1.228 0.000 1.373 80 H HN 0.235 nan 8.280 nan 0.000 0.580 81 R N -0.518 119.578 120.500 -0.674 0.000 2.235 81 R HA 0.026 4.366 4.340 -0.001 0.000 0.213 81 R C 0.358 176.182 176.300 -0.793 0.000 1.059 81 R CA 1.172 56.884 56.100 -0.647 0.000 0.997 81 R CB 0.119 29.982 30.300 -0.728 0.000 0.884 81 R HN 0.416 nan 8.270 nan 0.000 0.462 82 F N -0.932 118.915 119.950 -0.172 0.000 2.871 82 F HA 0.206 4.733 4.527 -0.001 0.000 0.344 82 F C -0.096 175.653 175.800 -0.085 0.000 1.078 82 F CA -0.617 57.333 58.000 -0.083 0.000 1.149 82 F CB 0.757 39.755 39.000 -0.004 0.000 1.087 82 F HN -0.174 nan 8.300 nan 0.000 0.557 83 D N 2.008 122.434 120.400 0.044 0.000 2.723 83 D HA -0.163 4.476 4.640 -0.001 0.000 0.236 83 D C -0.635 175.816 176.300 0.252 0.000 1.138 83 D CA 0.880 54.946 54.000 0.108 0.000 0.676 83 D CB -1.158 39.679 40.800 0.061 0.000 1.069 83 D HN 0.232 nan 8.370 nan 0.000 0.430 84 L N 0.432 121.874 121.223 0.365 0.000 2.472 84 L HA 0.462 4.801 4.340 -0.001 0.000 0.260 84 L C 0.052 177.201 176.870 0.465 0.000 0.963 84 L CA -0.957 54.048 54.840 0.274 0.000 0.829 84 L CB 2.494 44.552 42.059 -0.000 0.000 1.348 84 L HN 0.106 nan 8.230 nan 0.000 0.408 85 H N 0.598 119.757 119.070 0.148 0.000 2.928 85 H HA 0.529 5.084 4.556 -0.001 0.000 0.371 85 H C -1.782 173.414 175.328 -0.221 0.000 1.186 85 H CA -0.840 55.281 56.048 0.121 0.000 1.134 85 H CB 1.662 31.492 29.762 0.112 0.000 1.824 85 H HN 0.259 nan 8.280 nan 0.000 0.554 86 F N 0.450 120.372 119.950 -0.045 0.000 2.375 86 F HA 0.571 5.097 4.527 -0.001 0.000 0.333 86 F C 1.161 176.851 175.800 -0.183 0.000 1.104 86 F CA 0.858 58.683 58.000 -0.291 0.000 1.149 86 F CB 1.833 40.672 39.000 -0.269 0.000 1.190 86 F HN 0.828 nan 8.300 nan 0.000 0.533 87 G N 0.984 109.693 108.800 -0.151 0.000 2.866 87 G HA2 0.651 4.611 3.960 -0.001 0.000 0.289 87 G HA3 0.651 4.611 3.960 -0.001 0.000 0.289 87 G C -2.399 172.685 174.900 0.307 0.000 1.396 87 G CA -0.605 44.594 45.100 0.165 0.000 0.848 87 G HN 0.405 nan 8.290 nan 0.000 0.515 88 F N 0.453 120.516 119.950 0.188 0.000 2.588 88 F HA 0.488 5.014 4.527 -0.001 0.000 0.314 88 F C -1.658 174.222 175.800 0.133 0.000 1.134 88 F CA -1.137 56.965 58.000 0.170 0.000 0.961 88 F CB 2.542 41.660 39.000 0.197 0.000 1.239 88 F HN 0.343 nan 8.300 nan 0.000 0.448 89 D N 4.313 124.331 120.400 -0.636 0.000 2.428 89 D HA 0.136 4.775 4.640 -0.001 0.000 0.221 89 D C 0.845 176.642 176.300 -0.837 0.000 1.123 89 D CA 0.130 53.826 54.000 -0.507 0.000 0.869 89 D CB 1.452 42.093 40.800 -0.265 0.000 1.032 89 D HN 0.742 nan 8.370 nan 0.000 0.506 90 E N 2.989 122.908 120.200 -0.468 0.000 2.265 90 E HA -0.104 4.245 4.350 -0.001 0.000 0.196 90 E C 1.502 178.020 176.600 -0.136 0.000 0.996 90 E CA 1.094 57.367 56.400 -0.213 0.000 0.832 90 E CB 0.103 29.815 29.700 0.018 0.000 0.756 90 E HN 0.599 nan 8.360 nan 0.000 0.491 91 L N -0.656 120.480 121.223 -0.145 0.000 2.102 91 L HA -0.014 4.325 4.340 -0.001 0.000 0.202 91 L C 2.331 179.156 176.870 -0.075 0.000 1.076 91 L CA 1.504 56.299 54.840 -0.076 0.000 0.761 91 L CB -0.398 41.629 42.059 -0.055 0.000 0.921 91 L HN 0.241 nan 8.230 nan 0.000 0.444 92 T N -3.362 111.123 114.554 -0.115 0.000 3.129 92 T HA 0.156 4.505 4.350 -0.001 0.000 0.251 92 T C 1.386 176.037 174.700 -0.081 0.000 1.117 92 T CA 0.368 62.421 62.100 -0.078 0.000 1.034 92 T CB 0.125 68.954 68.868 -0.066 0.000 0.968 92 T HN 0.426 nan 8.240 nan 0.000 0.526 93 G N 1.550 110.252 108.800 -0.163 0.000 2.305 93 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.287 93 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.287 93 G C -0.206 174.721 174.900 0.045 0.000 1.036 93 G CA 0.227 45.306 45.100 -0.036 0.000 0.887 93 G HN 0.652 nan 8.290 nan 0.000 0.505 94 K N -0.256 120.035 120.400 -0.181 0.000 2.323 94 K HA 0.530 4.849 4.320 -0.001 0.000 0.259 94 K C 0.550 177.216 176.600 0.110 0.000 0.947 94 K CA -0.960 55.341 56.287 0.023 0.000 0.819 94 K CB 2.421 34.918 32.500 -0.006 0.000 1.109 94 K HN 0.037 nan 8.250 nan 0.000 0.429 95 V N 3.412 123.503 119.914 0.294 0.000 2.763 95 V HA -0.011 4.109 4.120 -0.001 0.000 0.306 95 V C 0.109 176.271 176.094 0.113 0.000 1.059 95 V CA 0.231 62.702 62.300 0.286 0.000 1.138 95 V CB 0.779 32.668 31.823 0.110 0.000 0.940 95 V HN 0.749 nan 8.190 nan 0.000 0.489 96 Q N 3.163 122.979 119.800 0.026 0.000 2.421 96 Q HA 0.628 4.968 4.340 -0.001 0.000 0.280 96 Q C -1.361 174.319 176.000 -0.533 0.000 1.085 96 Q CA -0.822 54.864 55.803 -0.195 0.000 0.807 96 Q CB 2.957 31.591 28.738 -0.174 0.000 1.405 96 Q HN 0.551 nan 8.270 nan 0.000 0.419 97 L N 1.993 122.898 121.223 -0.531 0.000 2.325 97 L HA 0.526 4.866 4.340 -0.001 0.000 0.278 97 L C -1.417 175.127 176.870 -0.544 0.000 1.023 97 L CA -0.858 53.565 54.840 -0.695 0.000 0.811 97 L CB 0.845 42.617 42.059 -0.479 0.000 1.249 97 L HN 0.582 nan 8.230 nan 0.000 0.431 98 Y N 1.782 121.834 120.300 -0.414 0.000 2.341 98 Y HA 0.691 5.240 4.550 -0.001 0.000 0.338 98 Y C 0.235 176.020 175.900 -0.193 0.000 0.965 98 Y CA -1.150 56.732 58.100 -0.362 0.000 1.108 98 Y CB 1.873 39.939 38.460 -0.656 0.000 1.180 98 Y HN 0.524 nan 8.280 nan 0.000 0.458 99 A N 3.567 126.442 122.820 0.092 0.000 2.423 99 A HA 0.899 5.218 4.320 -0.001 0.000 0.304 99 A C -1.065 176.578 177.584 0.099 0.000 1.104 99 A CA -0.801 51.291 52.037 0.092 0.000 0.757 99 A CB 2.045 21.060 19.000 0.024 0.000 1.313 99 A HN 0.756 nan 8.150 nan 0.000 0.423 100 Q N 0.197 120.062 119.800 0.108 0.000 2.456 100 Q HA 0.815 5.154 4.340 -0.001 0.000 0.284 100 Q C -1.860 174.187 176.000 0.079 0.000 1.061 100 Q CA -0.720 55.137 55.803 0.090 0.000 0.799 100 Q CB 1.845 30.645 28.738 0.103 0.000 1.445 100 Q HN 0.580 nan 8.270 nan 0.000 0.411 101 I N 2.215 122.828 120.570 0.073 0.000 2.478 101 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 101 I C -0.524 175.630 176.117 0.061 0.000 1.042 101 I CA -0.969 60.372 61.300 0.069 0.000 1.067 101 I CB 1.870 39.921 38.000 0.084 0.000 1.233 101 I HN 0.549 nan 8.210 nan 0.000 0.431 102 L N 4.736 125.991 121.223 0.053 0.000 2.426 102 L HA 0.234 4.573 4.340 -0.001 0.000 0.271 102 L C 1.663 178.555 176.870 0.038 0.000 1.169 102 L CA -0.060 54.806 54.840 0.043 0.000 0.836 102 L CB 1.107 43.189 42.059 0.038 0.000 1.112 102 L HN 0.818 nan 8.230 nan 0.000 0.465 103 A N 3.259 126.097 122.820 0.030 0.000 1.948 103 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 103 A C 2.337 179.935 177.584 0.023 0.000 1.177 103 A CA 2.016 54.068 52.037 0.024 0.000 0.636 103 A CB -0.530 18.480 19.000 0.017 0.000 0.815 103 A HN 0.947 nan 8.150 nan 0.000 0.449 104 A N -1.527 121.307 122.820 0.023 0.000 1.978 104 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 104 A C 1.949 179.547 177.584 0.024 0.000 1.170 104 A CA 1.907 53.956 52.037 0.020 0.000 0.636 104 A CB -0.278 18.733 19.000 0.019 0.000 0.810 104 A HN 0.530 nan 8.150 nan 0.000 0.448 105 Q N -1.471 118.347 119.800 0.030 0.000 2.219 105 Q HA 0.318 4.657 4.340 -0.001 0.000 0.209 105 Q C -0.258 175.768 176.000 0.044 0.000 0.854 105 Q CA -0.222 55.601 55.803 0.034 0.000 0.960 105 Q CB 0.482 29.241 28.738 0.034 0.000 1.116 105 Q HN 0.451 nan 8.270 nan 0.000 0.500 106 L N 2.165 123.414 121.223 0.043 0.000 2.515 106 L HA 0.259 4.598 4.340 -0.001 0.000 0.281 106 L C -0.153 176.745 176.870 0.046 0.000 1.131 106 L CA 0.505 55.377 54.840 0.053 0.000 0.905 106 L CB -0.291 41.792 42.059 0.041 0.000 1.246 106 L HN 0.174 nan 8.230 nan 0.000 0.463 107 T N 0.905 115.499 114.554 0.067 0.000 2.887 107 T HA 0.338 4.688 4.350 -0.001 0.000 0.292 107 T C 0.726 175.483 174.700 0.096 0.000 1.087 107 T CA -0.688 61.448 62.100 0.061 0.000 1.009 107 T CB 1.007 69.909 68.868 0.056 0.000 1.203 107 T HN 0.365 nan 8.240 nan 0.000 0.518 108 L N 0.697 121.971 121.223 0.085 0.000 2.046 108 L HA 0.116 4.456 4.340 -0.001 0.000 0.208 108 L C 2.587 179.568 176.870 0.185 0.000 1.077 108 L CA 2.144 57.062 54.840 0.131 0.000 0.747 108 L CB -0.904 41.222 42.059 0.112 0.000 0.896 108 L HN 0.976 nan 8.230 nan 0.000 0.432 109 E N -1.514 118.763 120.200 0.128 0.000 2.106 109 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 109 E C 2.312 178.974 176.600 0.103 0.000 0.984 109 E CA 1.364 57.831 56.400 0.111 0.000 0.806 109 E CB -0.240 29.506 29.700 0.077 0.000 0.750 109 E HN 0.678 nan 8.360 nan 0.000 0.458 110 C N -0.097 119.264 119.300 0.102 0.000 2.476 110 C HA -0.072 4.387 4.460 -0.001 0.000 0.278 110 C C 2.435 177.477 174.990 0.088 0.000 1.274 110 C CA 0.666 59.733 59.018 0.081 0.000 1.713 110 C CB -1.412 26.374 27.740 0.076 0.000 2.039 110 C HN 0.670 nan 8.230 nan 0.000 0.484 111 F N 2.056 121.994 119.950 -0.020 0.000 2.065 111 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 111 F C 2.293 178.046 175.800 -0.078 0.000 1.112 111 F CA 2.489 60.450 58.000 -0.066 0.000 1.212 111 F CB -0.624 38.310 39.000 -0.110 0.000 0.975 111 F HN 0.349 nan 8.300 nan 0.000 0.476 112 E N 0.247 120.459 120.200 0.021 0.000 2.077 112 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 112 E C 2.382 178.933 176.600 -0.082 0.000 0.989 112 E CA 0.960 57.338 56.400 -0.035 0.000 0.800 112 E CB -0.467 29.360 29.700 0.212 0.000 0.746 112 E HN 0.540 nan 8.360 nan 0.000 0.452 113 A N 0.958 123.761 122.820 -0.029 0.000 1.933 113 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 113 A C 2.366 179.909 177.584 -0.068 0.000 1.175 113 A CA 1.804 53.826 52.037 -0.025 0.000 0.628 113 A CB -0.741 18.264 19.000 0.008 0.000 0.814 113 A HN 0.161 nan 8.150 nan 0.000 0.444 114 T N -0.079 114.407 114.554 -0.115 0.000 2.777 114 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 114 T C 1.842 176.422 174.700 -0.201 0.000 1.040 114 T CA 1.415 63.438 62.100 -0.130 0.000 1.141 114 T CB -0.322 68.472 68.868 -0.124 0.000 0.868 114 T HN 0.291 nan 8.240 nan 0.000 0.444 115 L N 1.508 122.513 121.223 -0.364 0.000 2.017 115 L HA 0.104 4.444 4.340 -0.001 0.000 0.208 115 L C 2.624 179.337 176.870 -0.262 0.000 1.073 115 L CA 1.868 56.472 54.840 -0.395 0.000 0.745 115 L CB -1.068 40.610 42.059 -0.636 0.000 0.894 115 L HN 0.220 nan 8.230 nan 0.000 0.432 116 A N -0.404 122.304 122.820 -0.188 0.000 1.883 116 A HA -0.292 4.027 4.320 -0.001 0.000 0.217 116 A C 2.204 179.745 177.584 -0.072 0.000 1.186 116 A CA 1.983 53.948 52.037 -0.120 0.000 0.624 116 A CB -1.060 17.908 19.000 -0.053 0.000 0.822 116 A HN 0.626 nan 8.150 nan 0.000 0.444 117 N N -0.270 118.410 118.700 -0.033 0.000 2.120 117 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 117 N C 1.535 177.103 175.510 0.097 0.000 1.024 117 N CA 1.562 54.649 53.050 0.062 0.000 0.852 117 N CB -0.405 38.122 38.487 0.067 0.000 1.003 117 N HN 0.307 nan 8.380 nan 0.000 0.424 118 L N 0.308 121.520 121.223 -0.019 0.000 2.127 118 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 118 L C 1.858 178.716 176.870 -0.020 0.000 1.089 118 L CA 1.471 56.289 54.840 -0.037 0.000 0.757 118 L CB -0.502 41.498 42.059 -0.099 0.000 0.899 118 L HN 0.299 nan 8.230 nan 0.000 0.434 119 L N -1.201 119.970 121.223 -0.088 0.000 2.095 119 L HA -0.122 4.217 4.340 -0.001 0.000 0.204 119 L C 2.218 179.076 176.870 -0.020 0.000 1.080 119 L CA 0.916 55.690 54.840 -0.111 0.000 0.759 119 L CB -0.731 41.168 42.059 -0.267 0.000 0.914 119 L HN 0.194 nan 8.230 nan 0.000 0.439 120 D N -0.626 119.771 120.400 -0.006 0.000 2.133 120 D HA -0.224 4.415 4.640 -0.001 0.000 0.195 120 D C 2.121 178.405 176.300 -0.027 0.000 0.997 120 D CA 1.404 55.389 54.000 -0.025 0.000 0.840 120 D CB -0.198 40.572 40.800 -0.050 0.000 0.947 120 D HN 0.388 nan 8.370 nan 0.000 0.452 121 H N -0.207 118.873 119.070 0.017 0.000 2.363 121 H HA 0.113 4.669 4.556 -0.001 0.000 0.301 121 H C 2.084 177.553 175.328 0.235 0.000 1.074 121 H CA 1.095 57.199 56.048 0.094 0.000 1.354 121 H CB 0.033 29.849 29.762 0.090 0.000 1.397 121 H HN 0.091 nan 8.280 nan 0.000 0.516 122 A N 1.478 124.447 122.820 0.247 0.000 1.908 122 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 122 A C 2.200 179.883 177.584 0.166 0.000 1.181 122 A CA 1.779 53.928 52.037 0.188 0.000 0.627 122 A CB -0.414 18.631 19.000 0.075 0.000 0.818 122 A HN 0.469 nan 8.150 nan 0.000 0.445 123 E N -1.726 118.537 120.200 0.105 0.000 2.204 123 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 123 E C 1.673 178.302 176.600 0.049 0.000 0.989 123 E CA 1.010 57.447 56.400 0.062 0.000 0.824 123 E CB -0.201 29.518 29.700 0.031 0.000 0.756 123 E HN 0.751 nan 8.360 nan 0.000 0.477 124 F N -0.045 119.842 119.950 -0.105 0.000 2.074 124 F HA -0.120 4.406 4.527 -0.001 0.000 0.293 124 F C 1.550 177.210 175.800 -0.233 0.000 1.116 124 F CA 1.346 59.197 58.000 -0.249 0.000 1.212 124 F CB -0.357 38.369 39.000 -0.457 0.000 0.998 124 F HN -0.035 nan 8.300 nan 0.000 0.471 125 W N 0.972 122.285 121.300 0.021 0.000 2.392 125 W HA -0.135 4.525 4.660 -0.000 0.000 0.279 125 W C 2.641 179.074 176.519 -0.142 0.000 1.225 125 W CA 1.272 58.566 57.345 -0.086 0.000 1.233 125 W CB -0.710 28.825 29.460 0.125 0.000 1.122 125 W HN 0.174 nan 8.180 nan 0.000 0.561 126 Q N 0.888 120.754 119.800 0.110 0.000 2.170 126 Q HA -0.218 4.121 4.340 -0.001 0.000 0.203 126 Q C 2.272 178.237 176.000 -0.058 0.000 0.976 126 Q CA 1.422 57.246 55.803 0.034 0.000 0.858 126 Q CB -0.159 28.603 28.738 0.040 0.000 0.907 126 Q HN 0.281 nan 8.270 nan 0.000 0.433 127 R N -0.576 119.830 120.500 -0.156 0.000 2.254 127 R HA 0.022 4.362 4.340 -0.001 0.000 0.195 127 R C 1.793 177.925 176.300 -0.281 0.000 0.957 127 R CA 0.199 56.176 56.100 -0.205 0.000 1.024 127 R CB 0.280 30.444 30.300 -0.227 0.000 0.952 127 R HN 0.286 nan 8.270 nan 0.000 0.484 128 L N -0.191 120.808 121.223 -0.373 0.000 2.388 128 L HA 0.177 4.517 4.340 -0.001 0.000 0.209 128 L C 1.536 178.309 176.870 -0.161 0.000 1.061 128 L CA 1.028 55.642 54.840 -0.376 0.000 0.834 128 L CB 0.102 41.736 42.059 -0.708 0.000 1.029 128 L HN 0.076 nan 8.230 nan 0.000 0.473 129 L N 0.148 121.328 121.223 -0.071 0.000 2.156 129 L HA 0.027 4.367 4.340 -0.001 0.000 0.208 129 L C -1.158 175.665 176.870 -0.080 0.000 1.095 129 L CA -0.153 54.657 54.840 -0.049 0.000 0.770 129 L CB -1.577 40.453 42.059 -0.049 0.000 0.914 129 L HN 0.223 nan 8.230 nan 0.000 0.439 130 P HA -0.108 nan 4.420 nan 0.000 0.265 130 P C 0.538 177.801 177.300 -0.063 0.000 1.187 130 P CA 0.349 63.411 63.100 -0.064 0.000 0.766 130 P CB 0.738 32.405 31.700 -0.055 0.000 0.820 131 C N 3.069 122.336 119.300 -0.054 0.000 2.500 131 C HA 0.225 4.685 4.460 -0.001 0.000 0.279 131 C C 1.235 176.202 174.990 -0.039 0.000 1.288 131 C CA 1.019 60.008 59.018 -0.047 0.000 1.710 131 C CB -1.324 26.391 27.740 -0.042 0.000 2.052 131 C HN 0.657 nan 8.230 nan 0.000 0.488 132 A N 1.187 123.987 122.820 -0.034 0.000 2.371 132 A HA 0.537 4.856 4.320 -0.001 0.000 0.257 132 A C 0.683 178.246 177.584 -0.033 0.000 1.089 132 A CA 0.083 52.103 52.037 -0.029 0.000 0.794 132 A CB 0.254 19.241 19.000 -0.022 0.000 1.029 132 A HN 0.646 nan 8.150 nan 0.000 0.488 133 S N 0.000 115.682 115.700 -0.031 0.000 2.498 133 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 133 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 133 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517