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 3lzn_1_B DATA FIRST_RESID 2 DATA SEQUENCE GEVPIGDPKE LNGMEIAAVY LQPIEMEPRG IDLAASLADI HLEADIHALK DATA SEQUENCE NNPNGFPEGF WMPYLTIAYE LKNTDTGAIK RGTLMPMVAD DGPHYGANIA DATA SEQUENCE MEKDKKGGFG VGNYELTFYI SNPEKQGFGR HVDEETGVGK WFEPFKVDYK DATA SEQUENCE FKYTGTPK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 2 G C 0.000 174.828 174.900 -0.120 0.000 0.946 2 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 3 E N 0.264 120.379 120.200 -0.142 0.000 2.133 3 E HA 0.516 4.868 4.350 0.005 0.000 0.274 3 E C -0.604 175.844 176.600 -0.254 0.000 0.930 3 E CA -0.618 55.667 56.400 -0.191 0.000 0.770 3 E CB 2.286 31.898 29.700 -0.146 0.000 1.104 3 E HN 0.254 nan 8.360 nan 0.000 0.403 4 V N 6.533 126.182 119.914 -0.441 0.000 2.370 4 V HA 0.296 4.419 4.120 0.005 0.000 0.279 4 V C -2.107 173.755 176.094 -0.386 0.000 1.029 4 V CA -1.944 60.061 62.300 -0.492 0.000 0.870 4 V CB 1.190 32.468 31.823 -0.909 0.000 0.984 4 V HN 0.606 nan 8.190 nan 0.000 0.451 5 P HA 0.301 nan 4.420 nan 0.000 0.276 5 P C -0.620 176.591 177.300 -0.148 0.000 1.230 5 P CA -0.025 62.984 63.100 -0.151 0.000 0.776 5 P CB 0.958 32.614 31.700 -0.074 0.000 0.888 6 I N 2.761 123.192 120.570 -0.232 0.000 2.306 6 I HA 0.353 4.526 4.170 0.005 0.000 0.288 6 I C 1.368 177.420 176.117 -0.109 0.000 1.036 6 I CA 0.186 61.296 61.300 -0.317 0.000 1.221 6 I CB 0.352 37.921 38.000 -0.718 0.000 1.385 6 I HN 0.638 nan 8.210 nan 0.000 0.472 7 G N 6.386 115.251 108.800 0.108 0.000 2.574 7 G HA2 -0.220 3.743 3.960 0.005 0.000 0.282 7 G HA3 -0.220 3.743 3.960 0.005 0.000 0.282 7 G C -0.536 174.479 174.900 0.193 0.000 1.257 7 G CA -0.367 44.876 45.100 0.238 0.000 0.956 7 G HN 0.561 nan 8.290 nan 0.000 0.560 8 D N 1.946 122.493 120.400 0.246 0.000 2.350 8 D HA 0.566 5.209 4.640 0.005 0.000 0.245 8 D C -2.094 174.349 176.300 0.237 0.000 1.036 8 D CA -0.737 53.367 54.000 0.173 0.000 0.848 8 D CB 1.920 42.787 40.800 0.111 0.000 1.307 8 D HN 0.320 nan 8.370 nan 0.000 0.469 9 P HA 0.126 nan 4.420 nan 0.000 0.275 9 P C -0.559 176.832 177.300 0.152 0.000 1.228 9 P CA -0.463 62.761 63.100 0.207 0.000 0.786 9 P CB 1.218 33.005 31.700 0.146 0.000 0.927 10 K N 2.135 122.630 120.400 0.158 0.000 2.156 10 K HA 0.385 4.708 4.320 0.005 0.000 0.254 10 K C 0.086 176.733 176.600 0.078 0.000 0.950 10 K CA -0.597 55.742 56.287 0.087 0.000 0.849 10 K CB 1.679 34.220 32.500 0.068 0.000 1.100 10 K HN 0.468 nan 8.250 nan 0.000 0.434 11 E N 2.626 122.848 120.200 0.036 0.000 2.114 11 E HA 0.410 4.763 4.350 0.005 0.000 0.266 11 E C -0.748 175.831 176.600 -0.036 0.000 0.896 11 E CA -0.383 56.027 56.400 0.016 0.000 0.750 11 E CB 0.970 30.681 29.700 0.019 0.000 1.121 11 E HN 0.272 nan 8.360 nan 0.000 0.413 12 L N 2.803 123.976 121.223 -0.083 0.000 2.482 12 L HA 0.335 4.678 4.340 0.005 0.000 0.263 12 L C -0.110 176.571 176.870 -0.314 0.000 0.957 12 L CA -0.957 53.752 54.840 -0.217 0.000 0.836 12 L CB 1.867 43.746 42.059 -0.300 0.000 1.324 12 L HN 0.445 nan 8.230 nan 0.000 0.406 13 N N 2.295 120.805 118.700 -0.316 0.000 2.735 13 N HA -0.202 4.541 4.740 0.005 0.000 0.248 13 N C 0.839 176.288 175.510 -0.103 0.000 1.083 13 N CA 1.446 54.326 53.050 -0.283 0.000 0.703 13 N CB -0.708 37.370 38.487 -0.681 0.000 1.005 13 N HN 1.156 nan 8.380 nan 0.000 0.550 14 G N -1.669 107.104 108.800 -0.046 0.000 2.143 14 G HA2 -0.313 3.650 3.960 0.005 0.000 0.249 14 G HA3 -0.313 3.650 3.960 0.005 0.000 0.249 14 G C -0.021 174.904 174.900 0.043 0.000 0.981 14 G CA 0.707 45.824 45.100 0.029 0.000 0.665 14 G HN 0.437 nan 8.290 nan 0.000 0.528 15 M N -0.291 119.310 119.600 0.003 0.000 2.518 15 M HA 0.478 4.961 4.480 0.005 0.000 0.300 15 M C -0.346 175.989 176.300 0.057 0.000 1.175 15 M CA -0.711 54.610 55.300 0.036 0.000 0.890 15 M CB 2.469 35.070 32.600 0.001 0.000 1.710 15 M HN 0.165 nan 8.290 nan 0.000 0.453 16 E N 2.664 122.931 120.200 0.112 0.000 2.200 16 E HA 0.497 4.850 4.350 0.005 0.000 0.283 16 E C -1.587 175.117 176.600 0.174 0.000 1.015 16 E CA -0.316 56.166 56.400 0.137 0.000 0.819 16 E CB 0.836 30.627 29.700 0.152 0.000 1.081 16 E HN 0.563 nan 8.360 nan 0.000 0.397 17 I N 4.237 124.919 120.570 0.187 0.000 2.466 17 I HA 0.395 4.568 4.170 0.005 0.000 0.279 17 I C -0.382 175.923 176.117 0.314 0.000 1.033 17 I CA -0.377 61.070 61.300 0.245 0.000 1.123 17 I CB 1.608 39.774 38.000 0.277 0.000 1.237 17 I HN 0.458 nan 8.210 nan 0.000 0.460 18 A N 4.703 127.685 122.820 0.271 0.000 2.337 18 A HA 0.972 5.295 4.320 0.005 0.000 0.331 18 A C -0.588 177.077 177.584 0.136 0.000 1.137 18 A CA -0.586 51.575 52.037 0.206 0.000 0.807 18 A CB 1.529 20.612 19.000 0.139 0.000 1.250 18 A HN 0.703 nan 8.150 nan 0.000 0.468 19 A N 0.612 123.360 122.820 -0.120 0.000 2.355 19 A HA 0.785 5.108 4.320 0.005 0.000 0.317 19 A C -0.319 177.122 177.584 -0.239 0.000 1.094 19 A CA -0.084 51.813 52.037 -0.234 0.000 0.764 19 A CB 1.092 19.583 19.000 -0.849 0.000 1.230 19 A HN 2.268 nan 8.150 nan 0.000 0.448 20 V N -0.332 119.489 119.914 -0.155 0.000 3.159 20 V HA 0.903 5.026 4.120 0.005 0.000 0.308 20 V C -0.997 175.035 176.094 -0.104 0.000 1.190 20 V CA -0.971 61.225 62.300 -0.174 0.000 1.037 20 V CB 1.250 32.987 31.823 -0.142 0.000 1.060 20 V HN 1.394 nan 8.190 nan 0.000 0.437 21 Y N 1.858 122.032 120.300 -0.210 0.000 2.524 21 Y HA 0.961 5.514 4.550 0.005 0.000 0.344 21 Y C -1.425 174.441 175.900 -0.058 0.000 1.012 21 Y CA -1.335 56.681 58.100 -0.140 0.000 1.068 21 Y CB 1.730 40.088 38.460 -0.169 0.000 1.249 21 Y HN 0.665 nan 8.280 nan 0.000 0.468 22 L N 1.678 122.979 121.223 0.131 0.000 2.301 22 L HA 0.421 4.764 4.340 0.005 0.000 0.249 22 L C -0.559 176.397 176.870 0.143 0.000 1.069 22 L CA -1.478 53.391 54.840 0.049 0.000 0.865 22 L CB 0.852 42.913 42.059 0.002 0.000 1.467 22 L HN 0.785 nan 8.230 nan 0.000 0.419 23 Q N -0.127 119.717 119.800 0.073 0.000 2.432 23 Q HA 0.250 4.593 4.340 0.005 0.000 0.264 23 Q C -2.558 173.488 176.000 0.076 0.000 1.035 23 Q CA -1.313 54.536 55.803 0.077 0.000 0.908 23 Q CB -0.452 28.304 28.738 0.030 0.000 1.280 23 Q HN 0.299 nan 8.270 nan 0.000 0.455 24 P HA 0.047 nan 4.420 nan 0.000 0.265 24 P C -0.649 176.651 177.300 0.001 0.000 1.187 24 P CA 0.254 63.398 63.100 0.073 0.000 0.766 24 P CB 0.352 32.087 31.700 0.057 0.000 0.820 25 I N 2.316 122.860 120.570 -0.044 0.000 2.339 25 I HA 0.229 4.402 4.170 0.005 0.000 0.290 25 I C 0.643 176.719 176.117 -0.067 0.000 0.994 25 I CA -0.922 60.290 61.300 -0.146 0.000 1.191 25 I CB 0.925 38.665 38.000 -0.433 0.000 1.343 25 I HN 0.326 nan 8.210 nan 0.000 0.458 26 E N 6.998 127.165 120.200 -0.055 0.000 2.299 26 E HA 0.259 4.612 4.350 0.005 0.000 0.272 26 E C -0.833 175.739 176.600 -0.046 0.000 1.043 26 E CA 0.286 56.665 56.400 -0.035 0.000 0.895 26 E CB 0.607 30.289 29.700 -0.030 0.000 1.011 26 E HN 0.503 nan 8.360 nan 0.000 0.432 27 M N 3.395 122.976 119.600 -0.031 0.000 2.518 27 M HA 0.397 4.880 4.480 0.005 0.000 0.300 27 M C -1.091 175.193 176.300 -0.026 0.000 1.175 27 M CA -0.564 54.715 55.300 -0.035 0.000 0.890 27 M CB 1.703 34.290 32.600 -0.023 0.000 1.710 27 M HN 0.485 nan 8.290 nan 0.000 0.453 28 E N 3.123 123.302 120.200 -0.035 0.000 2.299 28 E HA 0.585 4.938 4.350 0.005 0.000 0.265 28 E C -2.412 174.168 176.600 -0.032 0.000 0.911 28 E CA -1.832 54.551 56.400 -0.028 0.000 0.789 28 E CB 1.858 31.541 29.700 -0.029 0.000 1.246 28 E HN 0.492 nan 8.360 nan 0.000 0.427 29 P HA 0.164 nan 4.420 nan 0.000 0.275 29 P C -0.804 176.490 177.300 -0.009 0.000 1.228 29 P CA -0.197 62.894 63.100 -0.015 0.000 0.786 29 P CB 0.743 32.437 31.700 -0.011 0.000 0.927 30 R N 0.334 120.831 120.500 -0.007 0.000 2.694 30 R HA 0.401 4.744 4.340 0.005 0.000 0.268 30 R C 1.495 177.796 176.300 0.001 0.000 1.061 30 R CA 0.946 57.045 56.100 -0.002 0.000 1.133 30 R CB -0.321 29.977 30.300 -0.002 0.000 1.020 30 R HN 0.853 nan 8.270 nan 0.000 0.475 31 G N 1.088 109.891 108.800 0.005 0.000 2.284 31 G HA2 -0.288 3.675 3.960 0.005 0.000 0.230 31 G HA3 -0.288 3.675 3.960 0.005 0.000 0.230 31 G C 0.874 175.780 174.900 0.010 0.000 1.021 31 G CA 0.226 45.330 45.100 0.007 0.000 0.619 31 G HN 0.547 nan 8.290 nan 0.000 0.510 32 I N 0.655 121.230 120.570 0.009 0.000 2.353 32 I HA 0.137 4.309 4.170 0.005 0.000 0.248 32 I C 1.147 177.276 176.117 0.020 0.000 1.119 32 I CA 1.439 62.747 61.300 0.013 0.000 1.417 32 I CB -0.094 37.911 38.000 0.009 0.000 1.078 32 I HN 0.259 nan 8.210 nan 0.000 0.421 33 D N -0.389 120.026 120.400 0.024 0.000 2.477 33 D HA 0.326 4.969 4.640 0.005 0.000 0.234 33 D C -0.858 175.460 176.300 0.031 0.000 1.048 33 D CA -0.780 53.241 54.000 0.035 0.000 0.959 33 D CB 1.619 42.451 40.800 0.053 0.000 1.408 33 D HN -0.220 nan 8.370 nan 0.000 0.496 34 L N 1.748 122.990 121.223 0.032 0.000 2.615 34 L HA 0.301 4.644 4.340 0.005 0.000 0.284 34 L C -0.076 176.812 176.870 0.030 0.000 1.237 34 L CA 0.177 55.032 54.840 0.025 0.000 0.905 34 L CB -0.269 41.802 42.059 0.019 0.000 1.149 34 L HN 0.471 nan 8.230 nan 0.000 0.499 35 A N 4.775 127.608 122.820 0.021 0.000 2.498 35 A HA 0.445 4.768 4.320 0.005 0.000 0.239 35 A C 1.439 179.037 177.584 0.024 0.000 1.068 35 A CA 0.305 52.353 52.037 0.020 0.000 0.766 35 A CB 0.046 19.054 19.000 0.014 0.000 1.003 35 A HN 1.265 nan 8.150 nan 0.000 0.497 36 A N 2.073 124.907 122.820 0.023 0.000 1.948 36 A HA -0.140 4.183 4.320 0.005 0.000 0.220 36 A C 2.396 179.993 177.584 0.023 0.000 1.177 36 A CA 2.516 54.568 52.037 0.025 0.000 0.636 36 A CB -1.110 17.898 19.000 0.013 0.000 0.815 36 A HN 1.762 nan 8.150 nan 0.000 0.449 37 S N -0.360 115.350 115.700 0.017 0.000 2.447 37 S HA 0.018 4.491 4.470 0.005 0.000 0.233 37 S C 1.372 175.983 174.600 0.020 0.000 1.006 37 S CA 1.282 59.492 58.200 0.017 0.000 0.957 37 S CB -0.491 62.716 63.200 0.013 0.000 0.773 37 S HN 0.461 nan 8.310 nan 0.000 0.507 38 L N 0.753 121.987 121.223 0.019 0.000 2.628 38 L HA 0.497 4.840 4.340 0.005 0.000 0.229 38 L C 0.951 177.830 176.870 0.015 0.000 1.137 38 L CA -0.105 54.746 54.840 0.017 0.000 0.909 38 L CB -0.267 41.800 42.059 0.014 0.000 1.137 38 L HN 0.370 nan 8.230 nan 0.000 0.470 39 A N -0.705 122.127 122.820 0.019 0.000 2.346 39 A HA 0.493 4.815 4.320 0.005 0.000 0.313 39 A C -0.074 177.526 177.584 0.027 0.000 1.140 39 A CA -0.497 51.548 52.037 0.013 0.000 0.826 39 A CB 1.197 20.209 19.000 0.021 0.000 1.332 39 A HN 0.071 nan 8.150 nan 0.000 0.457 40 D N -0.721 119.690 120.400 0.019 0.000 2.454 40 D HA 0.198 4.841 4.640 0.005 0.000 0.219 40 D C 0.346 176.695 176.300 0.081 0.000 1.081 40 D CA 0.978 55.014 54.000 0.061 0.000 0.867 40 D CB 0.626 41.478 40.800 0.087 0.000 1.054 40 D HN 0.637 nan 8.370 nan 0.000 0.500 41 I N -2.301 118.283 120.570 0.022 0.000 3.102 41 I HA 0.498 4.670 4.170 0.005 0.000 0.310 41 I C -1.374 174.786 176.117 0.071 0.000 1.246 41 I CA -1.023 60.316 61.300 0.066 0.000 0.979 41 I CB 2.863 40.844 38.000 -0.032 0.000 1.267 41 I HN -0.332 nan 8.210 nan 0.000 0.451 42 H N 2.877 121.956 119.070 0.016 0.000 2.539 42 H HA 0.630 5.188 4.556 0.003 0.000 0.332 42 H C -1.527 173.791 175.328 -0.016 0.000 1.031 42 H CA -0.569 55.473 56.048 -0.010 0.000 1.206 42 H CB 1.652 31.416 29.762 0.004 0.000 1.446 42 H HN 0.671 nan 8.280 nan 0.000 0.496 43 L N 4.527 125.517 121.223 -0.387 0.000 2.276 43 L HA 0.377 4.720 4.340 0.005 0.000 0.286 43 L C -0.413 176.286 176.870 -0.286 0.000 1.061 43 L CA -0.078 54.588 54.840 -0.289 0.000 0.807 43 L CB 0.914 42.737 42.059 -0.393 0.000 1.177 43 L HN 0.829 nan 8.230 nan 0.000 0.429 44 E N 4.124 124.282 120.200 -0.071 0.000 2.248 44 E HA 0.772 5.125 4.350 0.005 0.000 0.267 44 E C -1.692 174.966 176.600 0.097 0.000 0.877 44 E CA -0.966 55.459 56.400 0.041 0.000 0.759 44 E CB 1.787 31.495 29.700 0.013 0.000 1.182 44 E HN 0.811 nan 8.360 nan 0.000 0.418 45 A N 4.159 127.039 122.820 0.100 0.000 2.303 45 A HA 0.429 4.751 4.320 0.005 0.000 0.320 45 A C -1.194 176.520 177.584 0.217 0.000 1.192 45 A CA -0.787 51.288 52.037 0.063 0.000 0.821 45 A CB 0.959 19.716 19.000 -0.405 0.000 1.188 45 A HN 0.643 nan 8.150 nan 0.000 0.492 46 D N 2.613 123.145 120.400 0.221 0.000 2.392 46 D HA 0.486 5.129 4.640 0.005 0.000 0.228 46 D C -0.690 175.785 176.300 0.292 0.000 1.074 46 D CA 0.395 54.574 54.000 0.297 0.000 0.838 46 D CB 1.191 42.154 40.800 0.272 0.000 1.067 46 D HN 0.432 nan 8.370 nan 0.000 0.511 47 I N 2.667 123.346 120.570 0.182 0.000 2.439 47 I HA 0.276 4.449 4.170 0.005 0.000 0.285 47 I C -0.672 175.319 176.117 -0.211 0.000 1.021 47 I CA -0.614 60.722 61.300 0.060 0.000 1.091 47 I CB 1.270 39.268 38.000 -0.003 0.000 1.242 47 I HN 0.214 nan 8.210 nan 0.000 0.439 48 H N 3.333 122.487 119.070 0.140 0.000 2.895 48 H HA 0.664 5.223 4.556 0.005 0.000 0.373 48 H C -0.206 175.190 175.328 0.113 0.000 1.174 48 H CA -0.655 55.484 56.048 0.152 0.000 1.144 48 H CB 1.842 31.720 29.762 0.194 0.000 1.793 48 H HN 0.679 nan 8.280 nan 0.000 0.551 49 A N 2.721 125.693 122.820 0.254 0.000 2.477 49 A HA 0.325 4.648 4.320 0.005 0.000 0.246 49 A C 0.016 177.707 177.584 0.180 0.000 1.078 49 A CA -0.346 51.808 52.037 0.196 0.000 0.770 49 A CB -0.162 18.992 19.000 0.257 0.000 1.011 49 A HN 0.585 nan 8.150 nan 0.000 0.494 50 L N 1.613 122.912 121.223 0.127 0.000 2.479 50 L HA 0.220 4.562 4.340 0.005 0.000 0.248 50 L C 0.915 177.835 176.870 0.083 0.000 1.205 50 L CA -0.607 54.291 54.840 0.096 0.000 0.817 50 L CB 0.290 42.389 42.059 0.067 0.000 1.162 50 L HN 0.693 nan 8.230 nan 0.000 0.486 51 K N 1.251 121.687 120.400 0.060 0.000 2.518 51 K HA -0.056 4.266 4.320 0.005 0.000 0.276 51 K C 0.133 176.755 176.600 0.036 0.000 0.974 51 K CA 0.184 56.495 56.287 0.041 0.000 0.986 51 K CB -0.027 32.491 32.500 0.029 0.000 0.901 51 K HN 0.573 nan 8.250 nan 0.000 0.497 52 N N 1.513 120.228 118.700 0.025 0.000 2.735 52 N HA -0.247 4.496 4.740 0.005 0.000 0.248 52 N C -0.514 175.015 175.510 0.032 0.000 1.083 52 N CA 0.547 53.608 53.050 0.018 0.000 0.703 52 N CB -1.395 37.099 38.487 0.012 0.000 1.005 52 N HN 0.724 nan 8.380 nan 0.000 0.550 53 N N 1.658 120.390 118.700 0.054 0.000 2.454 53 N HA 0.024 4.767 4.740 0.005 0.000 0.260 53 N C -1.243 174.305 175.510 0.063 0.000 1.218 53 N CA -0.575 52.528 53.050 0.088 0.000 0.904 53 N CB 0.936 39.518 38.487 0.158 0.000 1.065 53 N HN 0.078 nan 8.380 nan 0.000 0.462 54 P HA 0.090 nan 4.420 nan 0.000 0.249 54 P C -0.458 176.818 177.300 -0.040 0.000 1.229 54 P CA 0.667 63.772 63.100 0.010 0.000 0.788 54 P CB 0.128 31.837 31.700 0.015 0.000 1.072 55 N N -0.545 118.152 118.700 -0.005 0.000 2.204 55 N HA 0.293 5.036 4.740 0.005 0.000 0.219 55 N C 0.957 176.447 175.510 -0.033 0.000 1.151 55 N CA 0.452 53.420 53.050 -0.137 0.000 0.867 55 N CB 0.408 38.743 38.487 -0.253 0.000 1.043 55 N HN 0.037 nan 8.380 nan 0.000 0.516 56 G N 0.327 109.117 108.800 -0.015 0.000 2.157 56 G HA2 -0.273 3.690 3.960 0.005 0.000 0.239 56 G HA3 -0.273 3.690 3.960 0.005 0.000 0.239 56 G C -0.227 174.571 174.900 -0.170 0.000 0.982 56 G CA -0.498 44.531 45.100 -0.119 0.000 0.650 56 G HN 0.226 nan 8.290 nan 0.000 0.527 57 F N 2.091 122.045 119.950 0.006 0.000 2.438 57 F HA 0.481 5.011 4.527 0.005 0.000 0.356 57 F C -1.346 174.385 175.800 -0.114 0.000 1.099 57 F CA -2.024 55.980 58.000 0.007 0.000 1.185 57 F CB 1.076 40.163 39.000 0.144 0.000 1.115 57 F HN -0.122 nan 8.300 nan 0.000 0.526 58 P HA -0.031 nan 4.420 nan 0.000 0.269 58 P C -0.521 176.729 177.300 -0.083 0.000 1.215 58 P CA -0.389 62.522 63.100 -0.315 0.000 0.780 58 P CB 0.455 31.674 31.700 -0.802 0.000 0.898 59 E N 1.386 121.583 120.200 -0.005 0.000 2.529 59 E HA 0.119 4.471 4.350 0.005 0.000 0.259 59 E C 1.072 177.776 176.600 0.173 0.000 0.966 59 E CA 0.966 57.420 56.400 0.090 0.000 0.937 59 E CB -0.613 29.123 29.700 0.060 0.000 0.923 59 E HN 0.757 nan 8.360 nan 0.000 0.468 60 G N 3.871 112.820 108.800 0.249 0.000 2.217 60 G HA2 -0.287 3.675 3.960 0.005 0.000 0.246 60 G HA3 -0.287 3.675 3.960 0.005 0.000 0.246 60 G C -0.012 175.204 174.900 0.526 0.000 0.990 60 G CA -0.000 45.280 45.100 0.301 0.000 0.627 60 G HN 0.497 nan 8.290 nan 0.000 0.522 61 F N 0.472 120.601 119.950 0.298 0.000 2.518 61 F HA 0.503 5.033 4.527 0.005 0.000 0.359 61 F C 0.984 177.016 175.800 0.388 0.000 1.118 61 F CA -1.493 56.724 58.000 0.360 0.000 1.287 61 F CB 0.243 39.486 39.000 0.406 0.000 1.132 61 F HN 0.234 nan 8.300 nan 0.000 0.587 62 W N 5.980 127.407 121.300 0.213 0.000 2.223 62 W HA 0.191 4.853 4.660 0.003 0.000 0.334 62 W C -0.630 175.819 176.519 -0.116 0.000 1.334 62 W CA -0.974 56.292 57.345 -0.131 0.000 1.246 62 W CB 0.343 29.686 29.460 -0.195 0.000 1.184 62 W HN 0.169 nan 8.180 nan 0.000 0.563 63 M N 9.798 128.929 119.600 -0.780 0.000 2.108 63 M HA 0.226 4.709 4.480 0.005 0.000 0.347 63 M C -2.067 173.443 176.300 -1.317 0.000 1.326 63 M CA -2.145 52.611 55.300 -0.907 0.000 1.126 63 M CB 0.242 32.481 32.600 -0.601 0.000 1.606 63 M HN 0.236 nan 8.290 nan 0.000 0.462 64 P HA 0.345 nan 4.420 nan 0.000 0.285 64 P C -0.873 176.082 177.300 -0.575 0.000 1.280 64 P CA -0.331 62.083 63.100 -1.143 0.000 0.862 64 P CB 1.025 32.352 31.700 -0.622 0.000 1.153 65 Y N -3.111 116.960 120.300 -0.382 0.000 4.409 65 Y HA -0.225 4.328 4.550 0.004 0.000 0.228 65 Y C 0.474 176.192 175.900 -0.304 0.000 1.108 65 Y CA 0.194 58.137 58.100 -0.261 0.000 1.955 65 Y CB -2.547 35.733 38.460 -0.300 0.000 1.615 65 Y HN 0.203 nan 8.280 nan 0.000 0.665 66 L N 0.497 121.582 121.223 -0.231 0.000 2.397 66 L HA 0.297 4.640 4.340 0.005 0.000 0.271 66 L C 0.857 177.511 176.870 -0.359 0.000 1.148 66 L CA -0.014 54.600 54.840 -0.376 0.000 0.825 66 L CB 0.825 42.533 42.059 -0.584 0.000 1.117 66 L HN 0.050 nan 8.230 nan 0.000 0.456 67 T N 4.260 118.622 114.554 -0.320 0.000 2.744 67 T HA 0.540 4.893 4.350 0.005 0.000 0.291 67 T C -0.027 174.460 174.700 -0.356 0.000 0.957 67 T CA -0.134 61.802 62.100 -0.273 0.000 1.002 67 T CB 0.376 69.126 68.868 -0.197 0.000 0.919 67 T HN 0.278 nan 8.240 nan 0.000 0.468 68 I N 2.985 123.349 120.570 -0.343 0.000 2.448 68 I HA 0.519 4.691 4.170 0.005 0.000 0.281 68 I C 0.323 176.361 176.117 -0.130 0.000 1.027 68 I CA -0.977 60.113 61.300 -0.349 0.000 1.111 68 I CB 1.216 38.865 38.000 -0.585 0.000 1.236 68 I HN 0.615 nan 8.210 nan 0.000 0.452 69 A N 6.361 129.167 122.820 -0.023 0.000 2.293 69 A HA 0.768 5.091 4.320 0.005 0.000 0.302 69 A C -0.989 176.726 177.584 0.218 0.000 1.119 69 A CA -0.207 51.868 52.037 0.063 0.000 0.823 69 A CB 0.619 19.686 19.000 0.111 0.000 1.097 69 A HN 0.693 nan 8.150 nan 0.000 0.491 70 Y N -0.904 119.491 120.300 0.157 0.000 2.536 70 Y HA 0.782 5.333 4.550 0.003 0.000 0.347 70 Y C -0.566 175.422 175.900 0.145 0.000 1.000 70 Y CA -1.108 57.141 58.100 0.249 0.000 1.051 70 Y CB 1.456 40.106 38.460 0.317 0.000 1.259 70 Y HN 0.695 nan 8.280 nan 0.000 0.468 71 E N 2.873 123.250 120.200 0.294 0.000 2.224 71 E HA 0.518 4.871 4.350 0.005 0.000 0.265 71 E C -2.348 174.431 176.600 0.300 0.000 0.878 71 E CA -1.022 55.499 56.400 0.201 0.000 0.759 71 E CB 1.895 31.658 29.700 0.104 0.000 1.164 71 E HN 0.773 nan 8.360 nan 0.000 0.414 72 L N 4.720 126.141 121.223 0.330 0.000 2.349 72 L HA 0.495 4.838 4.340 0.005 0.000 0.278 72 L C -1.306 175.772 176.870 0.347 0.000 0.996 72 L CA -0.329 54.711 54.840 0.334 0.000 0.825 72 L CB 1.313 43.549 42.059 0.295 0.000 1.243 72 L HN 0.504 nan 8.230 nan 0.000 0.412 73 K N 3.714 124.291 120.400 0.296 0.000 2.397 73 K HA 0.403 4.726 4.320 0.005 0.000 0.253 73 K C -0.989 175.569 176.600 -0.069 0.000 0.932 73 K CA -0.659 55.718 56.287 0.151 0.000 0.795 73 K CB 1.190 33.726 32.500 0.061 0.000 1.159 73 K HN 0.607 nan 8.250 nan 0.000 0.424 74 N N 2.955 121.469 118.700 -0.311 0.000 2.406 74 N HA 0.005 4.748 4.740 0.005 0.000 0.251 74 N C 0.443 175.688 175.510 -0.442 0.000 1.069 74 N CA 0.040 52.588 53.050 -0.838 0.000 0.947 74 N CB 1.456 39.484 38.487 -0.764 0.000 1.111 74 N HN 0.771 nan 8.380 nan 0.000 0.497 75 T N 0.023 114.346 114.554 -0.384 0.000 3.055 75 T HA -0.027 4.325 4.350 0.005 0.000 0.265 75 T C 0.823 175.411 174.700 -0.186 0.000 1.111 75 T CA 0.679 62.651 62.100 -0.213 0.000 1.118 75 T CB 0.169 68.948 68.868 -0.149 0.000 0.909 75 T HN 0.337 nan 8.240 nan 0.000 0.501 76 D N 2.320 122.585 120.400 -0.225 0.000 2.103 76 D HA -0.064 4.578 4.640 0.005 0.000 0.199 76 D C 2.480 178.686 176.300 -0.156 0.000 0.978 76 D CA 2.088 55.989 54.000 -0.164 0.000 0.829 76 D CB -0.503 40.204 40.800 -0.154 0.000 0.981 76 D HN 0.688 nan 8.370 nan 0.000 0.464 77 T N -3.489 110.943 114.554 -0.203 0.000 3.040 77 T HA 0.336 4.689 4.350 0.005 0.000 0.252 77 T C 1.743 176.334 174.700 -0.182 0.000 1.064 77 T CA 0.991 62.979 62.100 -0.186 0.000 1.110 77 T CB 0.701 69.434 68.868 -0.225 0.000 0.921 77 T HN 0.243 nan 8.240 nan 0.000 0.480 78 G N 1.554 110.236 108.800 -0.197 0.000 2.175 78 G HA2 -0.043 3.920 3.960 0.005 0.000 0.244 78 G HA3 -0.043 3.920 3.960 0.005 0.000 0.244 78 G C 0.347 175.143 174.900 -0.174 0.000 0.982 78 G CA -0.035 44.972 45.100 -0.155 0.000 0.641 78 G HN 1.218 nan 8.290 nan 0.000 0.527 79 A N -0.094 122.546 122.820 -0.300 0.000 2.511 79 A HA 0.631 4.953 4.320 0.005 0.000 0.242 79 A C 0.300 177.812 177.584 -0.121 0.000 1.069 79 A CA 0.675 52.450 52.037 -0.438 0.000 0.763 79 A CB 0.196 18.506 19.000 -1.149 0.000 1.001 79 A HN 0.947 nan 8.150 nan 0.000 0.498 80 I N 1.884 122.531 120.570 0.128 0.000 2.582 80 I HA 0.437 4.610 4.170 0.005 0.000 0.292 80 I C -0.207 176.168 176.117 0.430 0.000 1.066 80 I CA -0.559 60.916 61.300 0.292 0.000 1.053 80 I CB 2.419 40.496 38.000 0.130 0.000 1.241 80 I HN 0.864 nan 8.210 nan 0.000 0.421 81 K N 5.466 126.069 120.400 0.339 0.000 2.469 81 K HA 0.807 5.130 4.320 0.005 0.000 0.254 81 K C -1.355 175.283 176.600 0.063 0.000 0.939 81 K CA -1.095 55.275 56.287 0.139 0.000 0.812 81 K CB 2.594 35.050 32.500 -0.073 0.000 1.301 81 K HN 0.479 nan 8.250 nan 0.000 0.433 82 R N 0.525 120.969 120.500 -0.094 0.000 2.854 82 R HA 0.768 5.111 4.340 0.005 0.000 0.271 82 R C -0.652 175.289 176.300 -0.599 0.000 0.994 82 R CA -0.941 54.946 56.100 -0.355 0.000 0.945 82 R CB 2.368 32.544 30.300 -0.207 0.000 1.194 82 R HN 0.964 nan 8.270 nan 0.000 0.476 83 G N -0.305 107.813 108.800 -1.137 0.000 2.490 83 G HA2 0.381 4.344 3.960 0.005 0.000 0.308 83 G HA3 0.381 4.344 3.960 0.005 0.000 0.308 83 G C -1.433 173.127 174.900 -0.568 0.000 1.286 83 G CA -0.498 44.153 45.100 -0.748 0.000 0.825 83 G HN 0.567 nan 8.290 nan 0.000 0.479 84 T N -1.297 113.195 114.554 -0.102 0.000 2.893 84 T HA 0.729 5.082 4.350 0.005 0.000 0.291 84 T C -0.245 174.571 174.700 0.194 0.000 1.028 84 T CA -0.699 61.431 62.100 0.050 0.000 0.995 84 T CB 1.674 70.541 68.868 -0.003 0.000 1.051 84 T HN 0.534 nan 8.240 nan 0.000 0.470 85 L N 2.907 124.219 121.223 0.149 0.000 2.399 85 L HA 0.629 4.972 4.340 0.005 0.000 0.266 85 L C 0.497 177.434 176.870 0.112 0.000 1.114 85 L CA -1.020 53.881 54.840 0.102 0.000 0.804 85 L CB 1.069 43.136 42.059 0.012 0.000 1.146 85 L HN 0.764 nan 8.230 nan 0.000 0.451 86 M N 1.814 121.486 119.600 0.120 0.000 2.598 86 M HA 0.667 5.150 4.480 0.005 0.000 0.317 86 M C -2.743 173.611 176.300 0.090 0.000 1.179 86 M CA -2.044 53.325 55.300 0.114 0.000 0.936 86 M CB 2.025 34.657 32.600 0.053 0.000 1.713 86 M HN 0.120 nan 8.290 nan 0.000 0.460 87 P HA 0.393 nan 4.420 nan 0.000 0.279 87 P C -1.332 175.804 177.300 -0.274 0.000 1.239 87 P CA -0.269 62.728 63.100 -0.173 0.000 0.789 87 P CB 1.027 32.698 31.700 -0.049 0.000 0.933 88 M N 1.318 120.611 119.600 -0.512 0.000 2.949 88 M HA 0.592 5.074 4.480 0.005 0.000 0.270 88 M C -2.021 173.922 176.300 -0.595 0.000 1.221 88 M CA -1.190 53.832 55.300 -0.464 0.000 0.818 88 M CB 1.962 34.342 32.600 -0.368 0.000 1.635 88 M HN 0.057 nan 8.290 nan 0.000 0.492 89 V N 1.124 120.804 119.914 -0.391 0.000 2.656 89 V HA 0.984 5.107 4.120 0.005 0.000 0.307 89 V C -0.798 175.188 176.094 -0.179 0.000 1.051 89 V CA 0.022 62.127 62.300 -0.326 0.000 0.893 89 V CB 1.707 33.352 31.823 -0.296 0.000 0.999 89 V HN 1.179 nan 8.190 nan 0.000 0.426 90 A N 3.765 126.519 122.820 -0.110 0.000 2.347 90 A HA 0.647 4.970 4.320 0.005 0.000 0.301 90 A C 0.763 178.295 177.584 -0.086 0.000 1.163 90 A CA 0.153 52.148 52.037 -0.069 0.000 0.860 90 A CB 0.995 19.980 19.000 -0.025 0.000 1.367 90 A HN 0.957 nan 8.150 nan 0.000 0.461 91 D N -0.394 119.961 120.400 -0.074 0.000 2.309 91 D HA -0.156 4.487 4.640 0.005 0.000 0.212 91 D C 0.389 176.648 176.300 -0.069 0.000 0.968 91 D CA 1.515 55.473 54.000 -0.069 0.000 0.882 91 D CB -0.141 40.624 40.800 -0.059 0.000 0.918 91 D HN 0.528 nan 8.370 nan 0.000 0.503 92 D N -0.775 119.581 120.400 -0.072 0.000 2.402 92 D HA 0.327 4.970 4.640 0.005 0.000 0.216 92 D C 1.009 177.263 176.300 -0.076 0.000 1.128 92 D CA 0.015 53.974 54.000 -0.068 0.000 0.833 92 D CB 0.222 40.983 40.800 -0.066 0.000 0.971 92 D HN 0.338 nan 8.370 nan 0.000 0.503 93 G N 0.856 109.594 108.800 -0.104 0.000 2.408 93 G HA2 -0.002 3.960 3.960 0.005 0.000 0.682 93 G HA3 -0.002 3.960 3.960 0.005 0.000 0.682 93 G C -3.130 171.611 174.900 -0.264 0.000 1.303 93 G CA -0.779 44.222 45.100 -0.165 0.000 0.966 93 G HN 0.093 nan 8.290 nan 0.000 0.560 94 P HA 0.398 nan 4.420 nan 0.000 0.277 94 P C -0.603 176.111 177.300 -0.977 0.000 1.240 94 P CA 0.218 62.709 63.100 -1.014 0.000 0.798 94 P CB 1.112 31.726 31.700 -1.810 0.000 0.979 95 H N -0.485 118.070 119.070 -0.859 0.000 2.918 95 H HA 0.374 4.933 4.556 0.005 0.000 0.303 95 H C -1.542 173.608 175.328 -0.297 0.000 1.380 95 H CA -0.787 55.027 56.048 -0.391 0.000 1.134 95 H CB 0.129 29.817 29.762 -0.124 0.000 1.842 95 H HN 0.234 nan 8.280 nan 0.000 0.533 96 Y N -0.324 120.089 120.300 0.188 0.000 2.342 96 Y HA 0.616 5.169 4.550 0.003 0.000 0.334 96 Y C 0.841 176.827 175.900 0.143 0.000 1.067 96 Y CA 0.411 58.547 58.100 0.060 0.000 1.128 96 Y CB 2.155 40.609 38.460 -0.009 0.000 1.200 96 Y HN 0.983 nan 8.280 nan 0.000 0.464 97 G N 0.309 109.218 108.800 0.180 0.000 2.608 97 G HA2 0.758 4.721 3.960 0.005 0.000 0.291 97 G HA3 0.758 4.721 3.960 0.005 0.000 0.291 97 G C -2.097 172.729 174.900 -0.124 0.000 1.425 97 G CA -0.609 44.519 45.100 0.046 0.000 0.787 97 G HN 0.809 nan 8.290 nan 0.000 0.484 98 A N 0.399 122.923 122.820 -0.494 0.000 2.513 98 A HA 0.693 5.016 4.320 0.005 0.000 0.296 98 A C -0.933 176.444 177.584 -0.345 0.000 1.052 98 A CA -0.812 51.073 52.037 -0.254 0.000 0.714 98 A CB 1.340 20.278 19.000 -0.104 0.000 1.279 98 A HN 0.519 nan 8.150 nan 0.000 0.397 99 N N 1.038 119.725 118.700 -0.021 0.000 2.513 99 N HA 0.511 5.254 4.740 0.005 0.000 0.268 99 N C -0.631 174.848 175.510 -0.051 0.000 1.180 99 N CA 0.428 53.500 53.050 0.037 0.000 0.948 99 N CB 0.676 39.229 38.487 0.109 0.000 1.083 99 N HN 0.591 nan 8.380 nan 0.000 0.455 100 I N 0.741 121.257 120.570 -0.090 0.000 2.569 100 I HA 0.339 4.512 4.170 0.005 0.000 0.290 100 I C -0.203 175.832 176.117 -0.136 0.000 1.088 100 I CA -1.148 60.067 61.300 -0.142 0.000 1.047 100 I CB 1.964 39.816 38.000 -0.247 0.000 1.237 100 I HN 0.367 nan 8.210 nan 0.000 0.421 101 A N 6.932 129.674 122.820 -0.130 0.000 2.409 101 A HA 0.603 4.926 4.320 0.005 0.000 0.267 101 A C 0.369 177.858 177.584 -0.159 0.000 1.127 101 A CA -0.131 51.847 52.037 -0.098 0.000 0.795 101 A CB 0.627 19.591 19.000 -0.059 0.000 1.061 101 A HN 0.750 nan 8.150 nan 0.000 0.502 102 M N 1.217 120.770 119.600 -0.077 0.000 3.119 102 M HA 0.149 4.632 4.480 0.005 0.000 0.160 102 M C 1.516 177.908 176.300 0.153 0.000 1.675 102 M CA 0.583 55.867 55.300 -0.027 0.000 1.577 102 M CB -1.649 30.846 32.600 -0.176 0.000 0.826 102 M HN 0.783 nan 8.290 nan 0.000 0.549 103 E N 1.116 121.425 120.200 0.182 0.000 2.160 103 E HA -0.146 4.207 4.350 0.005 0.000 0.195 103 E C 1.769 178.442 176.600 0.121 0.000 0.991 103 E CA 1.360 57.861 56.400 0.168 0.000 0.810 103 E CB -0.240 29.550 29.700 0.152 0.000 0.742 103 E HN 0.361 nan 8.360 nan 0.000 0.466 104 K N 0.535 120.990 120.400 0.091 0.000 2.362 104 K HA -0.063 4.259 4.320 0.005 0.000 0.200 104 K C 0.288 176.930 176.600 0.071 0.000 1.046 104 K CA 0.478 56.805 56.287 0.067 0.000 0.952 104 K CB 0.102 32.628 32.500 0.044 0.000 0.753 104 K HN 0.051 nan 8.250 nan 0.000 0.466 105 D N 1.369 121.826 120.400 0.094 0.000 2.352 105 D HA 0.007 4.650 4.640 0.005 0.000 0.245 105 D C 0.344 176.742 176.300 0.163 0.000 1.224 105 D CA 0.131 54.202 54.000 0.118 0.000 0.879 105 D CB 0.802 41.670 40.800 0.114 0.000 1.057 105 D HN -0.149 nan 8.370 nan 0.000 0.491 106 K N 2.822 123.289 120.400 0.112 0.000 2.444 106 K HA 0.038 4.361 4.320 0.005 0.000 0.193 106 K C 0.910 177.569 176.600 0.098 0.000 1.024 106 K CA 0.138 56.483 56.287 0.096 0.000 1.077 106 K CB 0.424 32.962 32.500 0.063 0.000 0.833 106 K HN 0.418 nan 8.250 nan 0.000 0.517 107 K N 0.694 121.173 120.400 0.133 0.000 2.444 107 K HA 0.093 4.415 4.320 0.005 0.000 0.193 107 K C 0.737 177.422 176.600 0.141 0.000 1.024 107 K CA -0.023 56.337 56.287 0.121 0.000 1.077 107 K CB 0.642 33.214 32.500 0.120 0.000 0.833 107 K HN 0.110 nan 8.250 nan 0.000 0.517 108 G N -0.402 108.491 108.800 0.156 0.000 2.506 108 G HA2 0.364 4.327 3.960 0.005 0.000 0.292 108 G HA3 0.364 4.327 3.960 0.005 0.000 0.292 108 G C -1.278 173.497 174.900 -0.208 0.000 1.425 108 G CA -0.826 44.240 45.100 -0.057 0.000 0.788 108 G HN -0.005 nan 8.290 nan 0.000 0.490 109 G N -0.452 108.046 108.800 -0.505 0.000 3.058 109 G HA2 0.498 4.460 3.960 0.005 0.000 0.316 109 G HA3 0.498 4.460 3.960 0.005 0.000 0.316 109 G C -0.648 174.007 174.900 -0.409 0.000 0.951 109 G CA -0.260 44.643 45.100 -0.328 0.000 1.535 109 G HN 0.300 nan 8.290 nan 0.000 0.500 110 F N 1.903 121.914 119.950 0.101 0.000 2.963 110 F HA 0.374 4.904 4.527 0.006 0.000 0.321 110 F C 1.354 177.291 175.800 0.228 0.000 1.234 110 F CA -0.948 57.158 58.000 0.178 0.000 1.296 110 F CB 0.931 39.989 39.000 0.097 0.000 0.981 110 F HN 0.422 nan 8.300 nan 0.000 0.507 111 G N -0.206 108.800 108.800 0.342 0.000 2.531 111 G HA2 0.427 4.390 3.960 0.005 0.000 0.281 111 G HA3 0.427 4.390 3.960 0.005 0.000 0.281 111 G C -0.338 174.837 174.900 0.459 0.000 1.382 111 G CA -0.643 44.662 45.100 0.341 0.000 1.045 111 G HN -0.090 nan 8.290 nan 0.000 0.533 112 V N 0.480 120.549 119.914 0.259 0.000 2.720 112 V HA 0.433 4.555 4.120 0.005 0.000 0.307 112 V C 1.167 177.382 176.094 0.203 0.000 1.071 112 V CA 1.782 64.163 62.300 0.136 0.000 1.199 112 V CB 0.083 31.885 31.823 -0.035 0.000 0.900 112 V HN 1.472 nan 8.190 nan 0.000 0.494 113 G N 4.857 113.810 108.800 0.255 0.000 2.344 113 G HA2 0.090 4.052 3.960 0.005 0.000 0.282 113 G HA3 0.090 4.052 3.960 0.005 0.000 0.282 113 G C -1.314 173.658 174.900 0.121 0.000 1.281 113 G CA -0.854 44.320 45.100 0.124 0.000 0.877 113 G HN 0.508 nan 8.290 nan 0.000 0.494 114 N N 0.190 118.836 118.700 -0.091 0.000 2.434 114 N HA 0.594 5.336 4.740 0.005 0.000 0.272 114 N C -1.498 173.784 175.510 -0.381 0.000 1.040 114 N CA 0.170 53.140 53.050 -0.134 0.000 0.956 114 N CB 1.434 39.853 38.487 -0.113 0.000 1.108 114 N HN 0.375 nan 8.380 nan 0.000 0.481 115 Y N 0.213 120.301 120.300 -0.353 0.000 2.536 115 Y HA 0.309 4.861 4.550 0.004 0.000 0.347 115 Y C 0.172 175.953 175.900 -0.198 0.000 1.000 115 Y CA -0.783 57.089 58.100 -0.380 0.000 1.051 115 Y CB 1.854 39.819 38.460 -0.825 0.000 1.259 115 Y HN 0.326 nan 8.280 nan 0.000 0.468 116 E N 2.375 122.625 120.200 0.083 0.000 2.187 116 E HA 0.501 4.854 4.350 0.005 0.000 0.268 116 E C -1.710 175.038 176.600 0.246 0.000 0.896 116 E CA -1.000 55.495 56.400 0.159 0.000 0.766 116 E CB 2.497 32.245 29.700 0.080 0.000 1.142 116 E HN 0.335 nan 8.360 nan 0.000 0.408 117 L N 2.122 123.517 121.223 0.287 0.000 2.341 117 L HA 0.503 4.846 4.340 0.005 0.000 0.278 117 L C -1.092 175.847 176.870 0.116 0.000 1.005 117 L CA 0.008 54.971 54.840 0.206 0.000 0.818 117 L CB 2.049 44.186 42.059 0.130 0.000 1.259 117 L HN 0.413 nan 8.230 nan 0.000 0.418 118 T N 4.989 119.595 114.554 0.087 0.000 2.824 118 T HA 0.589 4.942 4.350 0.005 0.000 0.282 118 T C -0.957 173.844 174.700 0.168 0.000 0.993 118 T CA -0.113 62.035 62.100 0.081 0.000 0.967 118 T CB 0.737 69.665 68.868 0.099 0.000 0.960 118 T HN 0.206 nan 8.240 nan 0.000 0.441 119 F N 2.433 122.499 119.950 0.194 0.000 2.443 119 F HA 0.490 5.019 4.527 0.004 0.000 0.335 119 F C -0.237 175.599 175.800 0.061 0.000 1.104 119 F CA -1.923 56.151 58.000 0.123 0.000 1.013 119 F CB 0.969 40.019 39.000 0.083 0.000 1.136 119 F HN 0.503 nan 8.300 nan 0.000 0.470 120 Y N 4.704 125.054 120.300 0.084 0.000 2.356 120 Y HA 0.640 5.193 4.550 0.004 0.000 0.334 120 Y C -0.996 174.780 175.900 -0.206 0.000 0.958 120 Y CA -1.564 56.483 58.100 -0.087 0.000 1.196 120 Y CB 0.580 39.015 38.460 -0.041 0.000 1.137 120 Y HN 0.461 nan 8.280 nan 0.000 0.485 121 I N 5.504 125.651 120.570 -0.705 0.000 2.378 121 I HA 0.401 4.573 4.170 0.005 0.000 0.291 121 I C -0.283 175.467 176.117 -0.612 0.000 0.992 121 I CA -0.453 60.414 61.300 -0.722 0.000 1.154 121 I CB 1.616 39.047 38.000 -0.949 0.000 1.315 121 I HN 0.492 nan 8.210 nan 0.000 0.448 122 S N 4.273 119.718 115.700 -0.424 0.000 2.568 122 S HA 0.386 4.859 4.470 0.005 0.000 0.302 122 S C -0.387 174.085 174.600 -0.215 0.000 1.082 122 S CA -0.868 57.174 58.200 -0.264 0.000 1.009 122 S CB 1.658 64.651 63.200 -0.345 0.000 1.069 122 S HN 0.767 nan 8.310 nan 0.000 0.500 123 N N 1.324 119.750 118.700 -0.457 0.000 2.371 123 N HA 0.212 4.955 4.740 0.005 0.000 0.243 123 N C -2.399 172.634 175.510 -0.796 0.000 1.287 123 N CA -1.142 51.341 53.050 -0.944 0.000 0.911 123 N CB -0.309 37.269 38.487 -1.514 0.000 1.142 123 N HN 0.118 nan 8.380 nan 0.000 0.451 124 P HA -0.108 nan 4.420 nan 0.000 0.225 124 P C 0.747 177.797 177.300 -0.417 0.000 1.148 124 P CA 0.991 63.693 63.100 -0.663 0.000 0.779 124 P CB 0.096 31.319 31.700 -0.796 0.000 0.780 125 E N 0.435 120.288 120.200 -0.578 0.000 2.268 125 E HA -0.201 4.152 4.350 0.005 0.000 0.195 125 E C 1.941 178.447 176.600 -0.156 0.000 0.995 125 E CA 0.777 57.038 56.400 -0.231 0.000 0.836 125 E CB -0.188 29.421 29.700 -0.151 0.000 0.763 125 E HN 0.084 nan 8.360 nan 0.000 0.491 126 K N 0.194 120.470 120.400 -0.208 0.000 2.209 126 K HA -0.157 4.166 4.320 0.005 0.000 0.204 126 K C 1.574 178.128 176.600 -0.076 0.000 1.048 126 K CA 1.266 57.476 56.287 -0.129 0.000 0.940 126 K CB 0.144 32.554 32.500 -0.151 0.000 0.729 126 K HN 0.167 nan 8.250 nan 0.000 0.451 127 Q N -1.253 118.505 119.800 -0.069 0.000 2.280 127 Q HA 0.115 4.458 4.340 0.005 0.000 0.201 127 Q C 0.385 176.384 176.000 -0.003 0.000 0.890 127 Q CA 0.386 56.189 55.803 -0.001 0.000 0.947 127 Q CB 1.132 29.916 28.738 0.076 0.000 1.081 127 Q HN 0.564 nan 8.270 nan 0.000 0.502 128 G N 1.217 110.001 108.800 -0.027 0.000 2.157 128 G HA2 -0.299 3.664 3.960 0.005 0.000 0.239 128 G HA3 -0.299 3.664 3.960 0.005 0.000 0.239 128 G C -0.211 174.664 174.900 -0.043 0.000 0.982 128 G CA -0.317 44.766 45.100 -0.028 0.000 0.650 128 G HN 0.401 nan 8.290 nan 0.000 0.527 129 F N 2.254 122.059 119.950 -0.241 0.000 2.484 129 F HA 0.542 5.071 4.527 0.004 0.000 0.360 129 F C 1.008 176.796 175.800 -0.020 0.000 1.101 129 F CA 0.609 58.454 58.000 -0.258 0.000 1.251 129 F CB 0.736 39.525 39.000 -0.352 0.000 1.132 129 F HN 0.234 nan 8.300 nan 0.000 0.570 130 G N 5.019 113.520 108.800 -0.498 0.000 2.462 130 G HA2 0.627 4.590 3.960 0.005 0.000 0.319 130 G HA3 0.627 4.590 3.960 0.005 0.000 0.319 130 G C -1.527 173.302 174.900 -0.118 0.000 1.171 130 G CA -1.093 43.883 45.100 -0.207 0.000 0.920 130 G HN 0.921 nan 8.290 nan 0.000 0.499 131 R N -0.608 119.926 120.500 0.056 0.000 2.651 131 R HA 0.397 4.739 4.340 0.005 0.000 0.278 131 R C -1.048 175.299 176.300 0.078 0.000 1.010 131 R CA -0.903 55.238 56.100 0.068 0.000 0.896 131 R CB 1.222 31.521 30.300 -0.001 0.000 1.211 131 R HN 0.625 nan 8.270 nan 0.000 0.456 132 H N 1.669 120.674 119.070 -0.108 0.000 2.764 132 H HA 0.127 4.686 4.556 0.004 0.000 0.341 132 H C 0.815 176.088 175.328 -0.091 0.000 1.072 132 H CA -0.003 55.990 56.048 -0.092 0.000 1.444 132 H CB 2.060 31.768 29.762 -0.090 0.000 1.458 132 H HN 0.569 nan 8.280 nan 0.000 0.572 133 V N -0.281 119.641 119.914 0.014 0.000 3.432 133 V HA 0.019 4.142 4.120 0.005 0.000 0.298 133 V C 0.581 176.665 176.094 -0.017 0.000 1.464 133 V CA -0.448 61.843 62.300 -0.016 0.000 1.046 133 V CB 0.379 32.185 31.823 -0.028 0.000 0.887 133 V HN 0.698 nan 8.190 nan 0.000 0.441 134 D N 0.796 121.187 120.400 -0.015 0.000 2.378 134 D HA -0.079 4.564 4.640 0.005 0.000 0.238 134 D C 0.847 177.144 176.300 -0.005 0.000 1.180 134 D CA 0.192 54.182 54.000 -0.016 0.000 0.895 134 D CB 1.884 42.669 40.800 -0.024 0.000 1.192 134 D HN 0.414 nan 8.370 nan 0.000 0.438 135 E N 0.246 120.440 120.200 -0.010 0.000 2.110 135 E HA -0.253 4.100 4.350 0.005 0.000 0.193 135 E C 1.527 178.122 176.600 -0.007 0.000 0.988 135 E CA 1.065 57.459 56.400 -0.011 0.000 0.804 135 E CB 0.137 29.830 29.700 -0.012 0.000 0.745 135 E HN 0.533 nan 8.360 nan 0.000 0.458 136 E N -0.551 119.648 120.200 -0.001 0.000 2.072 136 E HA -0.108 4.245 4.350 0.005 0.000 0.191 136 E C 1.589 178.193 176.600 0.006 0.000 0.985 136 E CA 1.913 58.314 56.400 0.001 0.000 0.801 136 E CB 0.188 29.891 29.700 0.005 0.000 0.750 136 E HN 0.345 nan 8.360 nan 0.000 0.452 137 T N -3.649 110.924 114.554 0.032 0.000 3.111 137 T HA 0.388 4.741 4.350 0.005 0.000 0.284 137 T C 0.697 175.409 174.700 0.019 0.000 0.983 137 T CA -0.080 62.044 62.100 0.041 0.000 0.900 137 T CB 0.581 69.549 68.868 0.167 0.000 1.132 137 T HN 0.119 nan 8.240 nan 0.000 0.531 138 G N 1.519 110.330 108.800 0.017 0.000 2.572 138 G HA2 0.572 4.535 3.960 0.005 0.000 0.261 138 G HA3 0.572 4.535 3.960 0.005 0.000 0.261 138 G C -0.209 174.657 174.900 -0.057 0.000 1.197 138 G CA -0.053 45.049 45.100 0.003 0.000 0.870 138 G HN 0.915 nan 8.290 nan 0.000 0.548 139 V N -1.611 118.249 119.914 -0.089 0.000 3.158 139 V HA 0.963 5.086 4.120 0.005 0.000 0.311 139 V C 0.713 176.715 176.094 -0.153 0.000 1.181 139 V CA -0.390 61.830 62.300 -0.133 0.000 1.054 139 V CB 1.268 32.978 31.823 -0.189 0.000 1.085 139 V HN 1.160 nan 8.190 nan 0.000 0.446 140 G N 0.816 109.521 108.800 -0.159 0.000 2.636 140 G HA2 0.384 4.347 3.960 0.005 0.000 0.246 140 G HA3 0.384 4.347 3.960 0.005 0.000 0.246 140 G C -0.095 174.666 174.900 -0.231 0.000 1.216 140 G CA -0.251 44.763 45.100 -0.144 0.000 0.854 140 G HN 1.270 nan 8.290 nan 0.000 0.572 141 K N -0.440 119.872 120.400 -0.145 0.000 2.258 141 K HA 0.108 4.431 4.320 0.005 0.000 0.264 141 K C -0.680 175.849 176.600 -0.119 0.000 1.007 141 K CA -0.620 55.582 56.287 -0.142 0.000 0.941 141 K CB 0.768 33.252 32.500 -0.026 0.000 0.966 141 K HN 0.507 nan 8.250 nan 0.000 0.480 142 W N 2.846 124.133 121.300 -0.022 0.000 2.158 142 W HA 0.129 4.793 4.660 0.006 0.000 0.339 142 W C 0.379 176.841 176.519 -0.095 0.000 1.294 142 W CA -1.120 56.150 57.345 -0.125 0.000 1.231 142 W CB 0.196 29.482 29.460 -0.289 0.000 1.143 142 W HN 0.471 nan 8.180 nan 0.000 0.571 143 F N 0.542 120.707 119.950 0.359 0.000 2.595 143 F HA 0.126 4.655 4.527 0.004 0.000 0.359 143 F C 0.684 176.606 175.800 0.204 0.000 1.147 143 F CA -0.893 57.232 58.000 0.209 0.000 1.341 143 F CB 0.174 39.263 39.000 0.149 0.000 1.104 143 F HN 0.266 nan 8.300 nan 0.000 0.603 144 E N 2.285 122.701 120.200 0.360 0.000 2.374 144 E HA 0.238 4.591 4.350 0.005 0.000 0.260 144 E C -2.285 174.589 176.600 0.455 0.000 1.101 144 E CA -1.977 54.592 56.400 0.281 0.000 0.907 144 E CB 0.031 29.854 29.700 0.206 0.000 1.014 144 E HN 0.398 nan 8.360 nan 0.000 0.427 145 P HA 0.008 nan 4.420 nan 0.000 0.266 145 P C -0.706 176.805 177.300 0.352 0.000 1.195 145 P CA 0.502 63.710 63.100 0.180 0.000 0.768 145 P CB 0.112 31.800 31.700 -0.020 0.000 0.838 146 F N -0.363 119.642 119.950 0.092 0.000 2.662 146 F HA 0.707 5.238 4.527 0.006 0.000 0.312 146 F C -1.041 174.870 175.800 0.185 0.000 1.113 146 F CA -1.368 56.717 58.000 0.141 0.000 0.951 146 F CB 1.633 40.663 39.000 0.050 0.000 1.344 146 F HN -0.006 nan 8.300 nan 0.000 0.462 147 K N 1.796 122.361 120.400 0.275 0.000 2.259 147 K HA 0.743 5.066 4.320 0.005 0.000 0.252 147 K C -1.355 175.366 176.600 0.201 0.000 0.936 147 K CA -1.216 55.175 56.287 0.173 0.000 0.810 147 K CB 2.779 35.382 32.500 0.172 0.000 1.143 147 K HN 0.714 nan 8.250 nan 0.000 0.427 148 V N -1.422 118.566 119.914 0.124 0.000 2.680 148 V HA 0.566 4.689 4.120 0.005 0.000 0.309 148 V C -1.004 174.998 176.094 -0.154 0.000 1.052 148 V CA -0.821 61.484 62.300 0.009 0.000 0.908 148 V CB 1.998 33.856 31.823 0.058 0.000 1.001 148 V HN 0.636 nan 8.190 nan 0.000 0.431 149 D N 2.276 122.484 120.400 -0.321 0.000 2.457 149 D HA 0.638 5.280 4.640 0.005 0.000 0.240 149 D C -1.514 174.491 176.300 -0.491 0.000 1.041 149 D CA 0.086 53.931 54.000 -0.258 0.000 0.861 149 D CB 2.500 43.243 40.800 -0.095 0.000 1.394 149 D HN 0.697 nan 8.370 nan 0.000 0.473 150 Y N -0.054 120.244 120.300 -0.004 0.000 2.534 150 Y HA 0.363 4.916 4.550 0.005 0.000 0.345 150 Y C 0.175 176.158 175.900 0.140 0.000 1.031 150 Y CA -0.931 57.197 58.100 0.047 0.000 1.022 150 Y CB 2.164 40.617 38.460 -0.011 0.000 1.292 150 Y HN -0.118 nan 8.280 nan 0.000 0.459 151 K N 2.818 123.412 120.400 0.324 0.000 2.270 151 K HA 0.703 5.026 4.320 0.005 0.000 0.255 151 K C -1.567 175.280 176.600 0.412 0.000 0.936 151 K CA -0.723 55.735 56.287 0.286 0.000 0.809 151 K CB 1.904 34.498 32.500 0.156 0.000 1.131 151 K HN 0.563 nan 8.250 nan 0.000 0.427 152 F N -0.638 119.412 119.950 0.167 0.000 2.686 152 F HA 0.513 5.042 4.527 0.004 0.000 0.311 152 F C -1.379 174.550 175.800 0.215 0.000 1.128 152 F CA -1.401 56.703 58.000 0.173 0.000 0.946 152 F CB 1.103 40.205 39.000 0.170 0.000 1.336 152 F HN 0.191 nan 8.300 nan 0.000 0.457 153 K N 1.883 122.422 120.400 0.231 0.000 2.234 153 K HA 0.370 4.692 4.320 0.005 0.000 0.277 153 K C -1.811 174.961 176.600 0.286 0.000 1.038 153 K CA -0.564 55.809 56.287 0.144 0.000 0.888 153 K CB 0.673 33.252 32.500 0.133 0.000 1.091 153 K HN 0.721 nan 8.250 nan 0.000 0.467 154 Y N 4.040 124.343 120.300 0.005 0.000 2.383 154 Y HA 0.160 4.713 4.550 0.005 0.000 0.344 154 Y C 0.544 176.498 175.900 0.091 0.000 0.986 154 Y CA -0.164 57.943 58.100 0.010 0.000 1.175 154 Y CB 1.027 39.253 38.460 -0.390 0.000 1.152 154 Y HN 0.769 nan 8.280 nan 0.000 0.511 155 T N 1.786 116.157 114.554 -0.304 0.000 3.054 155 T HA 0.605 4.957 4.350 0.005 0.000 0.255 155 T C 0.613 175.030 174.700 -0.471 0.000 1.035 155 T CA 0.144 62.072 62.100 -0.287 0.000 0.941 155 T CB -0.466 68.373 68.868 -0.048 0.000 1.026 155 T HN 1.280 nan 8.240 nan 0.000 0.533 156 G N 0.859 109.043 108.800 -1.026 0.000 2.423 156 G HA2 0.111 4.073 3.960 0.005 0.000 0.684 156 G HA3 0.111 4.073 3.960 0.005 0.000 0.684 156 G C -0.619 174.257 174.900 -0.040 0.000 1.309 156 G CA -0.722 44.042 45.100 -0.559 0.000 0.950 156 G HN 0.309 nan 8.290 nan 0.000 0.587 157 T N 3.207 117.842 114.554 0.135 0.000 2.871 157 T HA 0.414 4.767 4.350 0.005 0.000 0.296 157 T C -1.788 172.998 174.700 0.144 0.000 0.998 157 T CA 0.326 62.548 62.100 0.203 0.000 1.162 157 T CB 0.614 69.565 68.868 0.139 0.000 0.947 157 T HN 0.513 nan 8.240 nan 0.000 0.536 158 P HA 0.091 nan 4.420 nan 0.000 0.266 158 P C -0.000 177.320 177.300 0.034 0.000 1.193 158 P CA -0.130 63.011 63.100 0.069 0.000 0.770 158 P CB 0.499 32.212 31.700 0.022 0.000 0.836 159 K N 0.000 120.406 120.400 0.010 0.000 2.780 159 K HA 0.000 4.323 4.320 0.005 0.000 0.191 159 K CA 0.000 56.290 56.287 0.005 0.000 0.838 159 K CB 0.000 32.502 32.500 0.004 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543