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 1c2y_1_J DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.388 121.101 118.700 0.023 0.000 2.621 2 N HA 0.242 4.982 4.740 -0.000 0.000 0.271 2 N C -1.435 174.101 175.510 0.043 0.000 1.181 2 N CA -0.459 52.610 53.050 0.032 0.000 0.805 2 N CB 0.786 39.292 38.487 0.030 0.000 1.351 2 N HN 0.704 nan 8.380 nan 0.000 0.539 3 E N 2.550 122.774 120.200 0.039 0.000 2.168 3 E HA 0.052 4.402 4.350 -0.000 0.000 0.254 3 E C -0.088 176.554 176.600 0.070 0.000 1.228 3 E CA 0.138 56.559 56.400 0.034 0.000 0.956 3 E CB 0.617 30.322 29.700 0.010 0.000 1.031 3 E HN 0.487 nan 8.360 nan 0.000 0.441 4 L N 3.861 125.145 121.223 0.102 0.000 2.356 4 L HA 0.224 4.564 4.340 -0.000 0.000 0.282 4 L C 0.492 177.389 176.870 0.044 0.000 1.132 4 L CA 0.077 55.070 54.840 0.256 0.000 0.923 4 L CB -0.193 42.053 42.059 0.312 0.000 1.278 4 L HN 0.478 nan 8.230 nan 0.000 0.436 5 E N 1.299 121.390 120.200 -0.182 0.000 2.221 5 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 5 E C 0.164 176.384 176.600 -0.635 0.000 0.933 5 E CA -0.656 55.555 56.400 -0.316 0.000 0.809 5 E CB 2.018 31.568 29.700 -0.251 0.000 1.190 5 E HN 0.512 nan 8.360 nan 0.000 0.406 6 G N 0.950 109.498 108.800 -0.420 0.000 2.653 6 G HA2 0.173 4.133 3.960 -0.000 0.000 0.265 6 G HA3 0.173 4.133 3.960 -0.000 0.000 0.265 6 G C -1.273 173.369 174.900 -0.431 0.000 1.237 6 G CA -0.086 44.788 45.100 -0.377 0.000 0.946 6 G HN 0.404 nan 8.290 nan 0.000 0.522 7 Y N -1.128 119.124 120.300 -0.080 0.000 2.350 7 Y HA 0.356 4.906 4.550 -0.000 0.000 0.338 7 Y C 0.761 176.670 175.900 0.016 0.000 0.961 7 Y CA -0.611 57.485 58.100 -0.007 0.000 1.100 7 Y CB 2.347 40.840 38.460 0.053 0.000 1.179 7 Y HN 0.226 nan 8.280 nan 0.000 0.454 8 V N 2.124 122.160 119.914 0.203 0.000 3.235 8 V HA -0.111 4.009 4.120 -0.000 0.000 0.259 8 V C 1.321 177.591 176.094 0.293 0.000 1.133 8 V CA 2.062 64.473 62.300 0.185 0.000 1.128 8 V CB -0.114 31.801 31.823 0.152 0.000 0.757 8 V HN 1.022 nan 8.190 nan 0.000 0.469 9 T N 0.468 115.180 114.554 0.264 0.000 2.896 9 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 9 T C 1.314 176.122 174.700 0.179 0.000 1.050 9 T CA 1.119 63.336 62.100 0.195 0.000 1.140 9 T CB -0.247 68.700 68.868 0.133 0.000 0.877 9 T HN 0.692 nan 8.240 nan 0.000 0.457 10 K N 2.031 122.550 120.400 0.198 0.000 3.277 10 K HA 0.606 4.926 4.320 -0.000 0.000 0.280 10 K C 1.358 178.192 176.600 0.390 0.000 1.182 10 K CA -0.157 56.264 56.287 0.222 0.000 1.219 10 K CB -0.048 32.554 32.500 0.171 0.000 1.373 10 K HN 0.183 nan 8.250 nan 0.000 0.392 11 A N 2.120 125.147 122.820 0.346 0.000 1.822 11 A HA -0.261 4.059 4.320 -0.000 0.000 0.214 11 A C 2.026 179.899 177.584 0.480 0.000 1.245 11 A CA 1.473 53.778 52.037 0.447 0.000 0.608 11 A CB -0.714 18.522 19.000 0.393 0.000 0.896 11 A HN 0.742 nan 8.150 nan 0.000 0.457 12 Q N 1.087 121.069 119.800 0.303 0.000 2.269 12 Q HA -0.380 3.960 4.340 -0.000 0.000 0.221 12 Q C 1.728 177.800 176.000 0.119 0.000 1.064 12 Q CA 3.567 59.487 55.803 0.194 0.000 0.971 12 Q CB -2.165 26.643 28.738 0.117 0.000 1.087 12 Q HN 0.834 nan 8.270 nan 0.000 0.444 13 S N -0.253 115.470 115.700 0.039 0.000 2.442 13 S HA 0.033 4.503 4.470 -0.000 0.000 0.236 13 S C 0.735 175.148 174.600 -0.312 0.000 1.007 13 S CA 0.450 58.541 58.200 -0.182 0.000 0.965 13 S CB -0.456 62.527 63.200 -0.361 0.000 0.773 13 S HN 0.315 nan 8.310 nan 0.000 0.504 14 F N 1.733 121.562 119.950 -0.202 0.000 2.370 14 F HA 0.620 5.147 4.527 -0.000 0.000 0.319 14 F C 0.790 176.378 175.800 -0.355 0.000 1.129 14 F CA -1.134 56.572 58.000 -0.491 0.000 1.109 14 F CB 0.589 39.107 39.000 -0.804 0.000 1.262 14 F HN -0.047 nan 8.300 nan 0.000 0.534 15 R N 1.214 121.722 120.500 0.013 0.000 2.439 15 R HA 0.591 4.931 4.340 -0.000 0.000 0.310 15 R C -1.978 174.213 176.300 -0.181 0.000 0.955 15 R CA -0.254 55.825 56.100 -0.034 0.000 0.853 15 R CB 0.550 30.848 30.300 -0.004 0.000 1.171 15 R HN 0.474 nan 8.270 nan 0.000 0.449 16 F N 1.854 121.896 119.950 0.153 0.000 2.631 16 F HA 0.840 5.367 4.527 -0.000 0.000 0.328 16 F C -0.128 175.607 175.800 -0.107 0.000 1.067 16 F CA -0.929 57.078 58.000 0.011 0.000 0.969 16 F CB 2.410 41.202 39.000 -0.346 0.000 1.332 16 F HN 0.581 nan 8.300 nan 0.000 0.490 17 A N 1.398 124.176 122.820 -0.070 0.000 2.455 17 A HA 0.826 5.146 4.320 -0.000 0.000 0.300 17 A C -1.655 175.813 177.584 -0.193 0.000 1.040 17 A CA -0.478 51.333 52.037 -0.377 0.000 0.697 17 A CB 0.983 19.324 19.000 -1.099 0.000 1.265 17 A HN 0.530 nan 8.150 nan 0.000 0.407 18 I N 1.395 121.865 120.570 -0.166 0.000 2.460 18 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 18 I C -0.407 175.584 176.117 -0.210 0.000 0.989 18 I CA -0.521 60.700 61.300 -0.133 0.000 1.173 18 I CB 2.096 40.033 38.000 -0.105 0.000 1.338 18 I HN 0.334 nan 8.210 nan 0.000 0.456 19 V N 6.182 125.976 119.914 -0.200 0.000 2.483 19 V HA 0.674 4.794 4.120 -0.000 0.000 0.297 19 V C -0.425 175.532 176.094 -0.228 0.000 1.027 19 V CA -0.825 61.353 62.300 -0.203 0.000 0.855 19 V CB 1.590 33.331 31.823 -0.136 0.000 0.995 19 V HN 0.517 nan 8.190 nan 0.000 0.424 20 V N 1.544 121.266 119.914 -0.320 0.000 2.735 20 V HA 1.018 5.138 4.120 -0.000 0.000 0.310 20 V C 0.181 176.240 176.094 -0.059 0.000 1.061 20 V CA -0.895 61.229 62.300 -0.294 0.000 0.913 20 V CB 1.709 33.181 31.823 -0.585 0.000 1.005 20 V HN 1.078 nan 8.190 nan 0.000 0.428 21 A N 3.352 126.211 122.820 0.064 0.000 2.331 21 A HA 0.612 4.932 4.320 -0.000 0.000 0.283 21 A C 1.020 178.829 177.584 0.375 0.000 1.142 21 A CA -0.464 51.701 52.037 0.213 0.000 0.812 21 A CB 0.740 19.833 19.000 0.155 0.000 1.074 21 A HN 1.037 nan 8.150 nan 0.000 0.497 22 R N 1.693 122.449 120.500 0.428 0.000 2.148 22 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 22 R C -0.038 176.411 176.300 0.248 0.000 1.088 22 R CA 0.290 56.596 56.100 0.345 0.000 0.985 22 R CB -0.154 30.223 30.300 0.128 0.000 0.880 22 R HN 0.670 nan 8.270 nan 0.000 0.451 23 F N 2.764 122.791 119.950 0.128 0.000 2.623 23 F HA -0.084 4.443 4.527 -0.000 0.000 0.383 23 F C 0.506 176.370 175.800 0.106 0.000 1.077 23 F CA 0.817 58.874 58.000 0.095 0.000 1.268 23 F CB 0.301 39.352 39.000 0.085 0.000 1.053 23 F HN 0.256 nan 8.300 nan 0.000 0.571 24 N N 2.806 121.582 118.700 0.127 0.000 2.747 24 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 24 N C 1.441 177.076 175.510 0.208 0.000 1.107 24 N CA 1.199 54.377 53.050 0.213 0.000 0.707 24 N CB -1.230 37.474 38.487 0.361 0.000 1.054 24 N HN 0.914 nan 8.380 nan 0.000 0.555 25 E N -0.298 119.995 120.200 0.154 0.000 2.136 25 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 25 E C 1.617 178.314 176.600 0.162 0.000 1.019 25 E CA 1.667 58.165 56.400 0.163 0.000 0.819 25 E CB -0.244 29.502 29.700 0.076 0.000 0.739 25 E HN 0.496 nan 8.360 nan 0.000 0.458 26 F N 0.171 120.144 119.950 0.038 0.000 2.176 26 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 26 F C 1.799 177.627 175.800 0.047 0.000 1.071 26 F CA 1.685 59.705 58.000 0.032 0.000 1.289 26 F CB 0.052 39.061 39.000 0.015 0.000 1.028 26 F HN -0.041 nan 8.300 nan 0.000 0.494 27 V N -1.029 119.023 119.914 0.230 0.000 2.521 27 V HA -0.154 3.966 4.120 -0.000 0.000 0.239 27 V C 2.361 178.499 176.094 0.073 0.000 1.053 27 V CA 1.476 63.864 62.300 0.146 0.000 1.073 27 V CB -0.856 31.082 31.823 0.192 0.000 0.746 27 V HN 0.435 nan 8.190 nan 0.000 0.476 28 T N -0.175 114.447 114.554 0.113 0.000 2.665 28 T HA -0.353 3.997 4.350 -0.000 0.000 0.268 28 T C 1.926 176.671 174.700 0.074 0.000 1.035 28 T CA 2.023 64.177 62.100 0.091 0.000 1.151 28 T CB -0.401 68.560 68.868 0.156 0.000 0.862 28 T HN 0.250 nan 8.240 nan 0.000 0.438 29 R N 1.087 121.667 120.500 0.133 0.000 2.115 29 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 29 R C 2.882 179.198 176.300 0.026 0.000 1.133 29 R CA 1.615 57.800 56.100 0.142 0.000 0.935 29 R CB -0.229 30.126 30.300 0.093 0.000 0.853 29 R HN 0.264 nan 8.270 nan 0.000 0.433 30 R N 0.090 120.570 120.500 -0.034 0.000 2.094 30 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 30 R C 2.217 178.490 176.300 -0.046 0.000 1.137 30 R CA 1.353 57.418 56.100 -0.058 0.000 0.943 30 R CB -1.297 28.953 30.300 -0.084 0.000 0.850 30 R HN 0.227 nan 8.270 nan 0.000 0.433 31 L N 1.289 122.489 121.223 -0.039 0.000 1.997 31 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 31 L C 2.547 179.367 176.870 -0.084 0.000 1.074 31 L CA 1.911 56.715 54.840 -0.058 0.000 0.763 31 L CB -0.738 41.290 42.059 -0.051 0.000 0.890 31 L HN 0.252 nan 8.230 nan 0.000 0.434 32 M N -0.775 118.774 119.600 -0.086 0.000 2.059 32 M HA -0.255 4.225 4.480 -0.000 0.000 0.259 32 M C 2.108 178.366 176.300 -0.070 0.000 1.072 32 M CA 2.033 57.266 55.300 -0.112 0.000 1.117 32 M CB -0.600 31.897 32.600 -0.171 0.000 1.320 32 M HN 0.369 nan 8.290 nan 0.000 0.408 33 E N -0.136 120.042 120.200 -0.038 0.000 2.147 33 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 33 E C 1.911 178.488 176.600 -0.037 0.000 1.005 33 E CA 1.383 57.772 56.400 -0.018 0.000 0.810 33 E CB -0.563 29.129 29.700 -0.013 0.000 0.736 33 E HN 0.780 nan 8.360 nan 0.000 0.460 34 G N 1.156 109.919 108.800 -0.063 0.000 2.433 34 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 34 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 34 G C 1.714 176.530 174.900 -0.139 0.000 1.186 34 G CA 1.036 46.084 45.100 -0.087 0.000 0.779 34 G HN 0.377 nan 8.290 nan 0.000 0.543 35 A N 0.391 123.105 122.820 -0.178 0.000 1.873 35 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 35 A C 2.405 179.817 177.584 -0.287 0.000 1.193 35 A CA 1.816 53.661 52.037 -0.319 0.000 0.629 35 A CB -0.645 18.209 19.000 -0.243 0.000 0.826 35 A HN 0.322 nan 8.150 nan 0.000 0.447 36 L N 0.544 121.757 121.223 -0.017 0.000 1.963 36 L HA -0.254 4.086 4.340 -0.000 0.000 0.220 36 L C 2.363 179.302 176.870 0.115 0.000 1.076 36 L CA 2.592 57.531 54.840 0.165 0.000 0.772 36 L CB -0.918 41.198 42.059 0.094 0.000 0.892 36 L HN 0.622 nan 8.230 nan 0.000 0.435 37 D N -1.441 118.977 120.400 0.031 0.000 2.160 37 D HA -0.257 4.383 4.640 -0.000 0.000 0.189 37 D C 1.811 178.129 176.300 0.031 0.000 1.003 37 D CA 2.321 56.341 54.000 0.032 0.000 0.846 37 D CB 0.088 40.889 40.800 0.003 0.000 0.949 37 D HN 0.379 nan 8.370 nan 0.000 0.446 38 T N 0.172 114.681 114.554 -0.075 0.000 2.685 38 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 38 T C 1.776 176.468 174.700 -0.012 0.000 1.034 38 T CA 1.374 63.413 62.100 -0.103 0.000 1.149 38 T CB -0.539 68.120 68.868 -0.350 0.000 0.860 38 T HN 0.138 nan 8.240 nan 0.000 0.449 39 F N 1.776 121.715 119.950 -0.017 0.000 2.043 39 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 39 F C 2.390 178.254 175.800 0.107 0.000 1.121 39 F CA 1.130 59.132 58.000 0.003 0.000 1.199 39 F CB -0.577 38.407 39.000 -0.027 0.000 0.968 39 F HN -0.010 nan 8.300 nan 0.000 0.478 40 K N 0.511 121.091 120.400 0.300 0.000 2.032 40 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 40 K C 2.018 178.713 176.600 0.159 0.000 1.048 40 K CA 1.391 57.795 56.287 0.195 0.000 0.927 40 K CB -0.865 31.717 32.500 0.137 0.000 0.712 40 K HN 0.221 nan 8.250 nan 0.000 0.441 41 K N -0.101 120.391 120.400 0.155 0.000 2.160 41 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 41 K C 0.708 177.325 176.600 0.029 0.000 1.047 41 K CA 1.310 57.656 56.287 0.098 0.000 0.930 41 K CB -0.093 32.497 32.500 0.150 0.000 0.720 41 K HN 0.074 nan 8.250 nan 0.000 0.450 42 Y N 1.229 121.561 120.300 0.054 0.000 2.882 42 Y HA 0.073 4.623 4.550 -0.000 0.000 0.361 42 Y C 0.630 176.597 175.900 0.112 0.000 1.058 42 Y CA 0.130 58.272 58.100 0.070 0.000 1.575 42 Y CB -0.369 38.123 38.460 0.053 0.000 1.383 42 Y HN 0.210 nan 8.280 nan 0.000 0.515 43 S N -2.760 113.017 115.700 0.129 0.000 2.967 43 S HA -0.263 4.207 4.470 -0.000 0.000 0.297 43 S C 0.350 175.050 174.600 0.167 0.000 1.312 43 S CA 0.673 58.943 58.200 0.116 0.000 1.163 43 S CB -2.295 60.949 63.200 0.073 0.000 1.377 43 S HN 0.268 nan 8.310 nan 0.000 0.724 44 V N 2.112 122.173 119.914 0.246 0.000 2.655 44 V HA 0.519 4.639 4.120 -0.000 0.000 0.300 44 V C 0.222 176.426 176.094 0.183 0.000 1.044 44 V CA 0.273 62.731 62.300 0.263 0.000 1.095 44 V CB 1.301 33.362 31.823 0.397 0.000 0.952 44 V HN 0.623 nan 8.190 nan 0.000 0.485 45 N N 4.529 123.314 118.700 0.142 0.000 2.655 45 N HA 0.366 5.106 4.740 -0.000 0.000 0.277 45 N C -0.753 174.797 175.510 0.066 0.000 1.177 45 N CA -0.283 52.824 53.050 0.095 0.000 0.882 45 N CB 1.761 40.293 38.487 0.075 0.000 1.481 45 N HN 0.819 nan 8.380 nan 0.000 0.547 46 E N 1.397 121.633 120.200 0.060 0.000 3.042 46 E HA 0.068 4.418 4.350 -0.000 0.000 0.144 46 E C -1.264 175.362 176.600 0.045 0.000 0.893 46 E CA -0.153 56.271 56.400 0.041 0.000 1.422 46 E CB 0.086 29.807 29.700 0.035 0.000 0.997 46 E HN 0.514 nan 8.360 nan 0.000 0.420 47 D N 1.868 122.296 120.400 0.046 0.000 2.720 47 D HA -0.200 4.440 4.640 -0.000 0.000 0.229 47 D C 0.288 176.611 176.300 0.039 0.000 1.198 47 D CA 0.896 54.922 54.000 0.044 0.000 0.639 47 D CB -0.738 40.088 40.800 0.043 0.000 1.003 47 D HN 0.496 nan 8.370 nan 0.000 0.411 48 I N -1.764 118.814 120.570 0.013 0.000 3.384 48 I HA -0.215 3.955 4.170 -0.000 0.000 0.361 48 I C -0.018 176.102 176.117 0.006 0.000 1.146 48 I CA 0.606 61.897 61.300 -0.015 0.000 1.572 48 I CB -0.217 37.674 38.000 -0.182 0.000 1.239 48 I HN 0.043 nan 8.210 nan 0.000 0.473 49 D N 6.238 126.652 120.400 0.024 0.000 2.308 49 D HA 0.482 5.122 4.640 -0.000 0.000 0.251 49 D C 0.220 176.464 176.300 -0.093 0.000 1.127 49 D CA -0.233 53.767 54.000 -0.001 0.000 0.876 49 D CB 1.453 42.282 40.800 0.049 0.000 1.176 49 D HN 0.658 nan 8.370 nan 0.000 0.446 50 V N 0.130 119.994 119.914 -0.083 0.000 2.378 50 V HA 0.579 4.699 4.120 -0.000 0.000 0.288 50 V C -0.362 175.617 176.094 -0.191 0.000 1.016 50 V CA -0.899 61.291 62.300 -0.183 0.000 0.840 50 V CB 1.473 33.169 31.823 -0.211 0.000 0.994 50 V HN 0.236 nan 8.190 nan 0.000 0.431 51 V N 5.031 124.810 119.914 -0.226 0.000 2.370 51 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 51 V C -0.559 175.443 176.094 -0.154 0.000 1.023 51 V CA -0.424 61.806 62.300 -0.117 0.000 0.857 51 V CB 1.262 33.040 31.823 -0.075 0.000 0.985 51 V HN 0.970 nan 8.190 nan 0.000 0.443 52 W N 4.555 125.858 121.300 0.006 0.000 2.338 52 W HA 0.629 5.289 4.660 -0.000 0.000 0.307 52 W C -0.042 176.489 176.519 0.021 0.000 1.167 52 W CA -0.570 56.783 57.345 0.013 0.000 1.208 52 W CB 1.732 31.201 29.460 0.016 0.000 1.228 52 W HN 0.549 nan 8.180 nan 0.000 0.499 53 V N 2.640 122.738 119.914 0.306 0.000 2.823 53 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 53 V C -1.768 174.468 176.094 0.238 0.000 1.072 53 V CA -2.466 59.958 62.300 0.208 0.000 0.937 53 V CB 2.092 33.993 31.823 0.130 0.000 1.013 53 V HN 0.397 nan 8.190 nan 0.000 0.430 54 P HA 0.070 nan 4.420 nan 0.000 0.215 54 P C 0.679 178.121 177.300 0.237 0.000 1.157 54 P CA 1.830 65.043 63.100 0.188 0.000 0.863 54 P CB 0.245 32.028 31.700 0.137 0.000 0.787 55 G N -2.130 106.791 108.800 0.202 0.000 2.533 55 G HA2 0.477 4.437 3.960 -0.000 0.000 0.304 55 G HA3 0.477 4.437 3.960 -0.000 0.000 0.304 55 G C 0.883 175.862 174.900 0.132 0.000 1.263 55 G CA 0.059 45.271 45.100 0.187 0.000 0.964 55 G HN 0.115 nan 8.290 nan 0.000 0.479 56 A N 0.184 123.045 122.820 0.068 0.000 1.986 56 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 56 A C 1.904 179.519 177.584 0.051 0.000 1.171 56 A CA 2.070 54.120 52.037 0.021 0.000 0.640 56 A CB -0.828 18.146 19.000 -0.043 0.000 0.811 56 A HN 0.836 nan 8.150 nan 0.000 0.451 57 Y N 0.690 120.976 120.300 -0.023 0.000 2.114 57 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 57 Y C 2.330 178.233 175.900 0.006 0.000 1.165 57 Y CA 2.411 60.505 58.100 -0.009 0.000 1.148 57 Y CB -0.172 38.289 38.460 0.001 0.000 0.972 57 Y HN 0.385 nan 8.280 nan 0.000 0.504 58 E N 0.250 120.581 120.200 0.218 0.000 2.118 58 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 58 E C 2.247 178.878 176.600 0.053 0.000 0.992 58 E CA 1.352 57.837 56.400 0.142 0.000 0.804 58 E CB -0.639 29.142 29.700 0.135 0.000 0.741 58 E HN 0.519 nan 8.360 nan 0.000 0.458 59 L N 0.072 121.306 121.223 0.018 0.000 2.030 59 L HA -0.323 4.017 4.340 -0.000 0.000 0.222 59 L C 2.324 179.179 176.870 -0.025 0.000 1.082 59 L CA 1.708 56.535 54.840 -0.021 0.000 0.785 59 L CB -1.474 40.553 42.059 -0.054 0.000 0.895 59 L HN 0.329 nan 8.230 nan 0.000 0.439 60 G N 0.508 109.279 108.800 -0.048 0.000 2.777 60 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 60 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 60 G C 1.570 176.461 174.900 -0.015 0.000 1.295 60 G CA 2.388 47.459 45.100 -0.048 0.000 0.800 60 G HN 0.377 nan 8.290 nan 0.000 0.637 61 V N -1.237 118.677 119.914 -0.000 0.000 2.332 61 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 61 V C 2.709 178.816 176.094 0.022 0.000 1.055 61 V CA 2.980 65.291 62.300 0.019 0.000 1.038 61 V CB -1.617 30.229 31.823 0.038 0.000 0.651 61 V HN 0.370 nan 8.190 nan 0.000 0.450 62 T N 1.213 115.781 114.554 0.022 0.000 2.635 62 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 62 T C 2.201 176.902 174.700 0.002 0.000 1.040 62 T CA 2.468 64.578 62.100 0.017 0.000 1.156 62 T CB -0.770 68.107 68.868 0.014 0.000 0.863 62 T HN 0.832 nan 8.240 nan 0.000 0.430 63 A N 1.336 124.151 122.820 -0.009 0.000 1.858 63 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 63 A C 2.275 179.866 177.584 0.012 0.000 1.190 63 A CA 2.317 54.346 52.037 -0.013 0.000 0.617 63 A CB -1.089 17.902 19.000 -0.014 0.000 0.827 63 A HN 0.535 nan 8.150 nan 0.000 0.443 64 Q N -0.021 119.789 119.800 0.016 0.000 2.084 64 Q HA -0.272 4.068 4.340 -0.000 0.000 0.215 64 Q C 1.975 177.998 176.000 0.038 0.000 1.020 64 Q CA 3.300 59.119 55.803 0.026 0.000 0.887 64 Q CB -0.703 28.047 28.738 0.021 0.000 0.975 64 Q HN 0.615 nan 8.270 nan 0.000 0.413 65 A N 0.352 123.194 122.820 0.038 0.000 1.829 65 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 65 A C 2.192 179.821 177.584 0.074 0.000 1.207 65 A CA 1.856 53.923 52.037 0.050 0.000 0.622 65 A CB -1.233 17.796 19.000 0.047 0.000 0.846 65 A HN 0.522 nan 8.150 nan 0.000 0.447 66 L N -0.635 120.635 121.223 0.078 0.000 2.064 66 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 66 L C 2.768 179.757 176.870 0.199 0.000 1.077 66 L CA 1.514 56.441 54.840 0.144 0.000 0.766 66 L CB -1.225 40.822 42.059 -0.020 0.000 0.890 66 L HN 0.590 nan 8.230 nan 0.000 0.435 67 G N -0.130 108.737 108.800 0.113 0.000 2.433 67 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 67 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 67 G C 1.653 176.609 174.900 0.094 0.000 1.186 67 G CA 0.499 45.665 45.100 0.111 0.000 0.779 67 G HN 0.304 nan 8.290 nan 0.000 0.543 68 K N 0.961 121.403 120.400 0.071 0.000 2.280 68 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 68 K C 2.756 179.379 176.600 0.039 0.000 1.047 68 K CA 1.115 57.432 56.287 0.050 0.000 0.942 68 K CB -0.060 32.464 32.500 0.040 0.000 0.739 68 K HN 0.460 nan 8.250 nan 0.000 0.457 69 S N -0.076 115.658 115.700 0.056 0.000 2.547 69 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 69 S C 1.610 176.187 174.600 -0.039 0.000 0.980 69 S CA 0.817 59.030 58.200 0.021 0.000 0.941 69 S CB -0.445 62.789 63.200 0.056 0.000 0.763 69 S HN 0.449 nan 8.310 nan 0.000 0.532 70 G N 1.670 110.456 108.800 -0.023 0.000 2.200 70 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G C 0.864 175.646 174.900 -0.198 0.000 0.986 70 G CA 1.030 46.086 45.100 -0.074 0.000 0.677 70 G HN 0.634 nan 8.290 nan 0.000 0.532 71 K N -1.280 118.936 120.400 -0.307 0.000 2.167 71 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 71 K C 0.631 176.750 176.600 -0.801 0.000 1.052 71 K CA 0.919 56.840 56.287 -0.610 0.000 0.956 71 K CB 0.111 32.101 32.500 -0.850 0.000 0.735 71 K HN 0.553 nan 8.250 nan 0.000 0.451 72 Y N -0.831 119.360 120.300 -0.182 0.000 2.496 72 Y HA 0.209 4.759 4.550 -0.000 0.000 0.331 72 Y C 1.101 176.840 175.900 -0.269 0.000 1.140 72 Y CA -0.878 57.095 58.100 -0.211 0.000 1.166 72 Y CB 0.903 39.327 38.460 -0.060 0.000 1.249 72 Y HN -0.067 nan 8.280 nan 0.000 0.479 73 H N 0.212 119.323 119.070 0.069 0.000 2.547 73 H HA 0.597 5.153 4.556 -0.000 0.000 0.272 73 H C -0.166 175.224 175.328 0.103 0.000 0.971 73 H CA 0.611 56.704 56.048 0.075 0.000 1.245 73 H CB 0.607 30.409 29.762 0.067 0.000 1.440 73 H HN 0.606 nan 8.280 nan 0.000 0.540 74 A N 1.310 124.310 122.820 0.299 0.000 2.555 74 A HA 0.507 4.827 4.320 -0.000 0.000 0.297 74 A C -1.473 176.293 177.584 0.304 0.000 1.060 74 A CA -0.836 51.378 52.037 0.294 0.000 0.710 74 A CB 1.235 20.461 19.000 0.376 0.000 1.282 74 A HN 0.191 nan 8.150 nan 0.000 0.399 75 I N 0.309 120.959 120.570 0.133 0.000 2.465 75 I HA 0.794 4.964 4.170 -0.000 0.000 0.291 75 I C -0.744 175.382 176.117 0.015 0.000 1.014 75 I CA -1.139 60.181 61.300 0.032 0.000 1.093 75 I CB 0.839 38.807 38.000 -0.052 0.000 1.267 75 I HN 0.488 nan 8.210 nan 0.000 0.431 76 V N 6.164 126.076 119.914 -0.004 0.000 2.417 76 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 76 V C -0.293 175.747 176.094 -0.089 0.000 1.024 76 V CA -0.144 62.133 62.300 -0.039 0.000 0.861 76 V CB 1.311 33.117 31.823 -0.028 0.000 0.985 76 V HN 0.995 nan 8.190 nan 0.000 0.436 77 C N 7.614 126.847 119.300 -0.113 0.000 2.303 77 C HA 0.755 5.215 4.460 -0.000 0.000 0.326 77 C C -0.378 174.486 174.990 -0.210 0.000 1.285 77 C CA -1.063 57.864 59.018 -0.152 0.000 1.675 77 C CB 0.135 27.792 27.740 -0.138 0.000 2.289 77 C HN 0.691 nan 8.230 nan 0.000 0.512 78 L N 2.983 124.087 121.223 -0.198 0.000 2.346 78 L HA 0.980 5.320 4.340 -0.000 0.000 0.274 78 L C 0.549 177.319 176.870 -0.166 0.000 1.007 78 L CA 0.498 55.219 54.840 -0.198 0.000 0.818 78 L CB 1.633 43.587 42.059 -0.174 0.000 1.284 78 L HN 1.062 nan 8.230 nan 0.000 0.424 79 G N 0.960 109.665 108.800 -0.158 0.000 2.451 79 G HA2 0.752 4.712 3.960 -0.000 0.000 0.292 79 G HA3 0.752 4.712 3.960 -0.000 0.000 0.292 79 G C -2.280 172.582 174.900 -0.064 0.000 1.427 79 G CA -0.000 45.051 45.100 -0.082 0.000 0.792 79 G HN 0.765 nan 8.290 nan 0.000 0.498 80 A N -0.759 122.070 122.820 0.015 0.000 2.456 80 A HA 0.755 5.075 4.320 -0.000 0.000 0.288 80 A C -1.249 176.380 177.584 0.075 0.000 1.042 80 A CA -0.243 51.823 52.037 0.048 0.000 0.738 80 A CB 1.801 20.860 19.000 0.098 0.000 1.266 80 A HN 2.146 nan 8.150 nan 0.000 0.407 81 V N 5.087 125.035 119.914 0.056 0.000 2.325 81 V HA 0.622 4.742 4.120 -0.000 0.000 0.280 81 V C -0.298 175.939 176.094 0.238 0.000 1.016 81 V CA -0.384 61.951 62.300 0.059 0.000 0.818 81 V CB 1.163 32.946 31.823 -0.066 0.000 1.019 81 V HN 1.434 nan 8.190 nan 0.000 0.434 82 V N 3.798 123.857 119.914 0.241 0.000 2.583 82 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 82 V C 0.536 176.755 176.094 0.207 0.000 1.051 82 V CA -0.718 61.718 62.300 0.227 0.000 1.010 82 V CB 1.095 33.005 31.823 0.145 0.000 0.988 82 V HN 0.970 nan 8.190 nan 0.000 0.478 83 K N 3.844 124.197 120.400 -0.078 0.000 2.021 83 K HA 0.239 4.559 4.320 -0.000 0.000 0.238 83 K C 1.298 177.783 176.600 -0.193 0.000 1.149 83 K CA 0.642 56.581 56.287 -0.579 0.000 1.105 83 K CB -0.265 31.603 32.500 -1.054 0.000 1.246 83 K HN 1.025 nan 8.250 nan 0.000 0.307 84 G N 3.208 111.992 108.800 -0.025 0.000 2.454 84 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 84 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 84 G C 0.513 175.403 174.900 -0.016 0.000 1.217 84 G CA 0.921 46.026 45.100 0.008 0.000 0.799 84 G HN 0.629 nan 8.290 nan 0.000 0.538 85 D N -1.327 119.076 120.400 0.006 0.000 2.874 85 D HA 0.080 4.720 4.640 -0.000 0.000 0.165 85 D C 1.141 177.456 176.300 0.026 0.000 1.410 85 D CA 0.681 54.685 54.000 0.007 0.000 1.561 85 D CB -0.462 40.350 40.800 0.021 0.000 1.417 85 D HN 0.348 nan 8.370 nan 0.000 0.196 86 T N -0.088 114.509 114.554 0.072 0.000 2.698 86 T HA 0.085 4.435 4.350 -0.000 0.000 0.295 86 T C 1.460 176.251 174.700 0.152 0.000 1.007 86 T CA 0.309 62.470 62.100 0.102 0.000 0.980 86 T CB 0.993 69.935 68.868 0.124 0.000 1.036 86 T HN 0.147 nan 8.240 nan 0.000 0.526 87 S N -0.805 114.975 115.700 0.132 0.000 2.500 87 S HA -0.220 4.250 4.470 -0.000 0.000 0.239 87 S C 1.798 176.493 174.600 0.158 0.000 0.989 87 S CA 0.907 59.192 58.200 0.141 0.000 0.951 87 S CB -1.111 62.137 63.200 0.080 0.000 0.759 87 S HN 0.810 nan 8.310 nan 0.000 0.523 88 H N 0.584 119.712 119.070 0.098 0.000 2.357 88 H HA -0.221 4.335 4.556 -0.000 0.000 0.296 88 H C 1.730 177.114 175.328 0.094 0.000 1.108 88 H CA 2.235 58.328 56.048 0.075 0.000 1.273 88 H CB -0.765 29.034 29.762 0.061 0.000 1.367 88 H HN 0.702 nan 8.280 nan 0.000 0.498 89 Y N 2.148 122.536 120.300 0.147 0.000 2.014 89 Y HA -0.323 4.227 4.550 -0.000 0.000 0.272 89 Y C 2.368 178.298 175.900 0.050 0.000 1.164 89 Y CA 2.368 60.516 58.100 0.081 0.000 1.114 89 Y CB -0.681 37.814 38.460 0.058 0.000 0.961 89 Y HN 0.223 nan 8.280 nan 0.000 0.489 90 D N 0.498 120.942 120.400 0.074 0.000 2.137 90 D HA -0.329 4.311 4.640 -0.000 0.000 0.189 90 D C 2.336 178.580 176.300 -0.094 0.000 0.998 90 D CA 1.866 55.830 54.000 -0.060 0.000 0.839 90 D CB -0.982 39.853 40.800 0.058 0.000 0.962 90 D HN 0.532 nan 8.370 nan 0.000 0.446 91 A N 1.210 123.997 122.820 -0.055 0.000 1.882 91 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 91 A C 2.688 180.256 177.584 -0.027 0.000 1.253 91 A CA 2.844 54.840 52.037 -0.068 0.000 0.664 91 A CB -1.185 17.704 19.000 -0.186 0.000 0.838 91 A HN 0.175 nan 8.150 nan 0.000 0.460 92 V N -0.534 119.370 119.914 -0.016 0.000 2.220 92 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 92 V C 2.559 178.620 176.094 -0.056 0.000 1.049 92 V CA 2.149 64.477 62.300 0.046 0.000 1.003 92 V CB -1.180 30.660 31.823 0.028 0.000 0.634 92 V HN 0.408 nan 8.190 nan 0.000 0.444 93 V N 0.959 120.768 119.914 -0.174 0.000 2.277 93 V HA -0.366 3.754 4.120 -0.000 0.000 0.253 93 V C 2.345 178.376 176.094 -0.104 0.000 1.067 93 V CA 2.546 64.727 62.300 -0.199 0.000 1.047 93 V CB -1.004 30.555 31.823 -0.440 0.000 0.649 93 V HN 0.610 nan 8.190 nan 0.000 0.447 94 N N 0.184 118.817 118.700 -0.112 0.000 2.028 94 N HA -0.134 4.606 4.740 -0.000 0.000 0.194 94 N C 2.091 177.542 175.510 -0.099 0.000 1.050 94 N CA 1.900 54.895 53.050 -0.092 0.000 0.848 94 N CB -0.712 37.730 38.487 -0.075 0.000 1.038 94 N HN 0.447 nan 8.380 nan 0.000 0.423 95 S N 1.418 117.042 115.700 -0.126 0.000 2.372 95 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 95 S C 2.145 176.597 174.600 -0.247 0.000 1.044 95 S CA 1.467 59.508 58.200 -0.265 0.000 1.050 95 S CB -0.557 62.343 63.200 -0.500 0.000 0.901 95 S HN 0.546 nan 8.310 nan 0.000 0.447 96 A N 1.290 124.021 122.820 -0.149 0.000 1.849 96 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 96 A C 2.332 179.976 177.584 0.100 0.000 1.202 96 A CA 2.369 54.379 52.037 -0.046 0.000 0.629 96 A CB -1.549 17.453 19.000 0.003 0.000 0.834 96 A HN 0.494 nan 8.150 nan 0.000 0.447 97 S N -0.749 115.068 115.700 0.195 0.000 2.369 97 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 97 S C 2.375 176.962 174.600 -0.021 0.000 1.043 97 S CA 2.494 60.764 58.200 0.117 0.000 1.074 97 S CB -0.757 62.323 63.200 -0.201 0.000 0.962 97 S HN 0.765 nan 8.310 nan 0.000 0.433 98 S N 0.338 115.995 115.700 -0.072 0.000 2.372 98 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 98 S C 2.016 176.581 174.600 -0.060 0.000 1.044 98 S CA 2.078 60.231 58.200 -0.079 0.000 1.050 98 S CB -1.451 61.694 63.200 -0.091 0.000 0.901 98 S HN 0.760 nan 8.310 nan 0.000 0.447 99 G N 0.957 109.710 108.800 -0.078 0.000 2.545 99 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 99 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 99 G C 1.534 176.424 174.900 -0.017 0.000 1.218 99 G CA 1.313 46.369 45.100 -0.073 0.000 0.787 99 G HN 0.498 nan 8.290 nan 0.000 0.571 100 V N 0.679 120.613 119.914 0.032 0.000 2.380 100 V HA -0.185 3.935 4.120 -0.000 0.000 0.251 100 V C 2.712 178.834 176.094 0.047 0.000 1.063 100 V CA 1.766 64.108 62.300 0.069 0.000 1.055 100 V CB -0.577 31.367 31.823 0.201 0.000 0.657 100 V HN 0.332 nan 8.190 nan 0.000 0.455 101 L N 0.216 121.452 121.223 0.021 0.000 1.948 101 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 101 L C 2.641 179.512 176.870 0.001 0.000 1.074 101 L CA 2.420 57.256 54.840 -0.007 0.000 0.753 101 L CB -1.023 41.009 42.059 -0.045 0.000 0.888 101 L HN 0.302 nan 8.230 nan 0.000 0.432 102 S N -0.005 115.689 115.700 -0.009 0.000 2.381 102 S HA -0.342 4.128 4.470 -0.000 0.000 0.230 102 S C 2.045 176.651 174.600 0.011 0.000 1.052 102 S CA 1.600 59.798 58.200 -0.003 0.000 1.068 102 S CB -0.999 62.192 63.200 -0.015 0.000 0.918 102 S HN 0.702 nan 8.310 nan 0.000 0.448 103 A N 1.642 124.469 122.820 0.011 0.000 1.849 103 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 103 A C 2.441 180.046 177.584 0.036 0.000 1.202 103 A CA 2.127 54.177 52.037 0.021 0.000 0.629 103 A CB -1.740 17.270 19.000 0.017 0.000 0.834 103 A HN 0.556 nan 8.150 nan 0.000 0.447 104 G N -0.341 108.482 108.800 0.038 0.000 2.513 104 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 104 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 104 G C 1.430 176.371 174.900 0.068 0.000 1.160 104 G CA 1.291 46.422 45.100 0.052 0.000 0.767 104 G HN 0.340 nan 8.290 nan 0.000 0.571 105 L N 0.999 122.254 121.223 0.052 0.000 1.976 105 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 105 L C 2.689 179.592 176.870 0.056 0.000 1.071 105 L CA 1.686 56.559 54.840 0.055 0.000 0.746 105 L CB -1.515 40.564 42.059 0.033 0.000 0.890 105 L HN 0.211 nan 8.230 nan 0.000 0.432 106 N N 0.208 118.933 118.700 0.042 0.000 2.120 106 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 106 N C 1.991 177.531 175.510 0.049 0.000 1.024 106 N CA 1.675 54.748 53.050 0.039 0.000 0.852 106 N CB -0.402 38.102 38.487 0.028 0.000 1.003 106 N HN 0.429 nan 8.380 nan 0.000 0.424 107 S N -0.942 114.793 115.700 0.059 0.000 2.461 107 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 107 S C 1.606 176.264 174.600 0.096 0.000 1.005 107 S CA 0.766 59.007 58.200 0.070 0.000 0.942 107 S CB -0.285 62.958 63.200 0.072 0.000 0.776 107 S HN 0.464 nan 8.310 nan 0.000 0.514 108 G N 0.372 109.242 108.800 0.116 0.000 2.166 108 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 108 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 108 G C 0.004 175.058 174.900 0.257 0.000 0.986 108 G CA 0.313 45.517 45.100 0.173 0.000 0.683 108 G HN 0.856 nan 8.290 nan 0.000 0.527 109 V N 0.484 120.505 119.914 0.179 0.000 2.459 109 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 109 V C -1.978 174.159 176.094 0.071 0.000 1.029 109 V CA -2.099 60.293 62.300 0.153 0.000 0.874 109 V CB 2.090 33.987 31.823 0.123 0.000 0.985 109 V HN 0.029 nan 8.190 nan 0.000 0.438 110 P HA 0.123 nan 4.420 nan 0.000 0.262 110 P C -0.788 176.502 177.300 -0.016 0.000 1.199 110 P CA 0.097 63.137 63.100 -0.100 0.000 0.763 110 P CB 0.082 31.618 31.700 -0.274 0.000 0.790 111 C N 4.703 124.002 119.300 -0.001 0.000 2.316 111 C HA 0.308 4.768 4.460 -0.000 0.000 0.324 111 C C 0.268 175.268 174.990 0.016 0.000 1.226 111 C CA -0.718 58.308 59.018 0.013 0.000 1.450 111 C CB 0.569 28.323 27.740 0.024 0.000 2.123 111 C HN 0.317 nan 8.230 nan 0.000 0.454 112 V N 3.620 123.534 119.914 -0.000 0.000 2.488 112 V HA 0.104 4.224 4.120 -0.000 0.000 0.277 112 V C 0.071 176.178 176.094 0.022 0.000 1.046 112 V CA -0.049 62.252 62.300 0.001 0.000 0.986 112 V CB 0.492 32.285 31.823 -0.049 0.000 0.989 112 V HN 0.773 nan 8.190 nan 0.000 0.475 113 F N 4.840 124.748 119.950 -0.069 0.000 2.619 113 F HA 0.530 5.057 4.527 -0.000 0.000 0.350 113 F C 1.084 176.843 175.800 -0.068 0.000 1.259 113 F CA -0.514 57.446 58.000 -0.066 0.000 1.204 113 F CB 0.115 39.078 39.000 -0.062 0.000 1.556 113 F HN 0.518 nan 8.300 nan 0.000 0.650 114 G N 5.411 114.024 108.800 -0.312 0.000 4.464 114 G HA2 0.412 4.372 3.960 -0.000 0.000 0.297 114 G HA3 0.412 4.372 3.960 -0.000 0.000 0.297 114 G C -1.211 173.464 174.900 -0.375 0.000 1.342 114 G CA -0.208 44.739 45.100 -0.255 0.000 1.335 114 G HN 0.509 nan 8.290 nan 0.000 0.609 115 V N 1.458 120.983 119.914 -0.648 0.000 2.540 115 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 115 V C -0.363 175.592 176.094 -0.231 0.000 1.035 115 V CA -1.105 60.886 62.300 -0.516 0.000 0.873 115 V CB 1.525 32.918 31.823 -0.717 0.000 0.992 115 V HN 0.236 nan 8.190 nan 0.000 0.428 116 L N 5.877 127.048 121.223 -0.088 0.000 2.380 116 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 116 L C 0.766 177.675 176.870 0.066 0.000 1.138 116 L CA 0.213 55.065 54.840 0.019 0.000 0.832 116 L CB 1.538 43.619 42.059 0.037 0.000 1.124 116 L HN 0.924 nan 8.230 nan 0.000 0.454 117 T N -1.931 112.697 114.554 0.123 0.000 3.697 117 T HA 0.278 4.628 4.350 -0.000 0.000 0.260 117 T C -0.003 174.848 174.700 0.251 0.000 0.998 117 T CA -0.602 61.604 62.100 0.177 0.000 1.128 117 T CB -0.333 68.615 68.868 0.133 0.000 1.082 117 T HN 0.432 nan 8.240 nan 0.000 0.541 118 C N 1.350 120.763 119.300 0.188 0.000 2.470 118 C HA 0.400 4.860 4.460 -0.000 0.000 0.350 118 C C 1.735 176.797 174.990 0.121 0.000 1.341 118 C CA -0.400 58.700 59.018 0.138 0.000 2.440 118 C CB 0.881 28.674 27.740 0.088 0.000 2.295 118 C HN 0.634 nan 8.230 nan 0.000 0.645 119 D N 0.782 121.197 120.400 0.025 0.000 2.178 119 D HA -0.013 4.627 4.640 -0.000 0.000 0.217 119 D C 0.309 176.585 176.300 -0.040 0.000 0.992 119 D CA 1.220 55.173 54.000 -0.077 0.000 0.895 119 D CB -0.429 40.317 40.800 -0.090 0.000 1.031 119 D HN 0.769 nan 8.370 nan 0.000 0.453 120 N N -0.083 118.608 118.700 -0.016 0.000 2.515 120 N HA 0.091 4.831 4.740 -0.000 0.000 0.279 120 N C 0.715 176.238 175.510 0.021 0.000 1.164 120 N CA -0.427 52.620 53.050 -0.004 0.000 0.982 120 N CB 1.238 39.718 38.487 -0.012 0.000 1.170 120 N HN -0.184 nan 8.380 nan 0.000 0.474 121 M N 0.493 120.105 119.600 0.019 0.000 2.089 121 M HA -0.246 4.234 4.480 -0.000 0.000 0.257 121 M C 1.431 177.750 176.300 0.032 0.000 1.071 121 M CA 1.778 57.095 55.300 0.028 0.000 1.096 121 M CB -0.998 31.596 32.600 -0.010 0.000 1.330 121 M HN 0.851 nan 8.290 nan 0.000 0.403 122 D N -0.836 119.572 120.400 0.014 0.000 2.133 122 D HA -0.257 4.383 4.640 -0.000 0.000 0.192 122 D C 1.775 178.094 176.300 0.033 0.000 1.001 122 D CA 2.094 56.106 54.000 0.020 0.000 0.844 122 D CB -0.155 40.650 40.800 0.008 0.000 0.944 122 D HN 0.659 nan 8.370 nan 0.000 0.447 123 Q N 0.340 120.158 119.800 0.030 0.000 2.112 123 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 123 Q C 2.372 178.400 176.000 0.046 0.000 0.987 123 Q CA 1.718 57.541 55.803 0.034 0.000 0.858 123 Q CB -0.231 28.527 28.738 0.033 0.000 0.905 123 Q HN 0.332 nan 8.270 nan 0.000 0.420 124 A N 1.412 124.267 122.820 0.058 0.000 1.851 124 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 124 A C 2.046 179.675 177.584 0.075 0.000 1.195 124 A CA 1.541 53.621 52.037 0.072 0.000 0.622 124 A CB -0.747 18.308 19.000 0.093 0.000 0.831 124 A HN 0.312 nan 8.150 nan 0.000 0.444 125 I N 0.979 121.603 120.570 0.090 0.000 2.229 125 I HA -0.301 3.869 4.170 -0.000 0.000 0.250 125 I C 1.933 178.091 176.117 0.069 0.000 1.096 125 I CA 1.598 62.963 61.300 0.107 0.000 1.358 125 I CB -1.779 36.290 38.000 0.115 0.000 1.047 125 I HN 0.402 nan 8.210 nan 0.000 0.422 126 N N 0.683 119.414 118.700 0.051 0.000 2.270 126 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 126 N C 1.795 177.320 175.510 0.024 0.000 1.016 126 N CA 0.745 53.815 53.050 0.034 0.000 0.870 126 N CB -0.046 38.457 38.487 0.027 0.000 0.979 126 N HN 0.349 nan 8.380 nan 0.000 0.431 127 R N 0.905 121.421 120.500 0.027 0.000 2.236 127 R HA 0.118 4.458 4.340 -0.000 0.000 0.208 127 R C 0.686 176.989 176.300 0.004 0.000 1.036 127 R CA 0.042 56.150 56.100 0.014 0.000 1.001 127 R CB -0.334 29.978 30.300 0.020 0.000 0.896 127 R HN 0.054 nan 8.270 nan 0.000 0.464 128 A N 0.405 123.235 122.820 0.017 0.000 3.258 128 A HA 0.480 4.800 4.320 -0.000 0.000 0.275 128 A C 0.736 178.319 177.584 -0.001 0.000 1.452 128 A CA 0.260 52.300 52.037 0.005 0.000 1.120 128 A CB -0.508 18.506 19.000 0.025 0.000 1.107 128 A HN 0.337 nan 8.150 nan 0.000 0.651 129 G N -1.126 107.670 108.800 -0.007 0.000 2.130 129 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 129 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 129 G C 0.631 175.533 174.900 0.003 0.000 0.999 129 G CA 0.196 45.291 45.100 -0.009 0.000 0.686 129 G HN 1.367 nan 8.290 nan 0.000 0.515 130 G N -0.205 108.601 108.800 0.010 0.000 2.736 130 G HA2 0.612 4.572 3.960 -0.000 0.000 0.229 130 G HA3 0.612 4.572 3.960 -0.000 0.000 0.229 130 G C 1.007 175.912 174.900 0.009 0.000 1.380 130 G CA 0.153 45.263 45.100 0.016 0.000 1.040 130 G HN 0.780 nan 8.290 nan 0.000 0.568 131 K N -0.999 119.408 120.400 0.011 0.000 2.555 131 K HA 0.288 4.608 4.320 -0.000 0.000 0.193 131 K C 1.326 177.928 176.600 0.004 0.000 1.032 131 K CA 1.074 57.365 56.287 0.007 0.000 1.004 131 K CB 0.210 32.715 32.500 0.008 0.000 0.804 131 K HN 0.261 nan 8.250 nan 0.000 0.496 132 A N 1.174 123.997 122.820 0.005 0.000 2.387 132 A HA 0.472 4.792 4.320 -0.000 0.000 0.234 132 A C 0.903 178.484 177.584 -0.004 0.000 1.253 132 A CA 0.161 52.200 52.037 0.003 0.000 0.894 132 A CB -0.193 18.812 19.000 0.009 0.000 0.963 132 A HN 0.547 nan 8.150 nan 0.000 0.508 133 G N 0.054 108.849 108.800 -0.007 0.000 2.568 133 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.222 133 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.222 133 G C -0.523 174.364 174.900 -0.022 0.000 1.321 133 G CA -0.066 45.023 45.100 -0.017 0.000 0.893 133 G HN 0.920 nan 8.290 nan 0.000 0.569 134 N N 0.132 118.809 118.700 -0.038 0.000 2.577 134 N HA 0.265 5.005 4.740 -0.000 0.000 0.275 134 N C 0.876 176.345 175.510 -0.069 0.000 1.091 134 N CA -0.197 52.824 53.050 -0.048 0.000 0.843 134 N CB 1.582 40.035 38.487 -0.057 0.000 1.295 134 N HN 0.736 nan 8.380 nan 0.000 0.530 135 K N 2.165 122.530 120.400 -0.059 0.000 2.063 135 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 135 K C 1.644 178.177 176.600 -0.112 0.000 1.048 135 K CA 1.883 58.126 56.287 -0.073 0.000 0.928 135 K CB -0.242 32.226 32.500 -0.054 0.000 0.713 135 K HN 0.650 nan 8.250 nan 0.000 0.442 136 G N 0.659 109.391 108.800 -0.114 0.000 2.586 136 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 136 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 136 G C 1.549 176.325 174.900 -0.207 0.000 1.216 136 G CA 1.486 46.496 45.100 -0.149 0.000 0.786 136 G HN 0.475 nan 8.290 nan 0.000 0.583 137 A N 0.831 123.536 122.820 -0.191 0.000 1.873 137 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 137 A C 2.190 179.604 177.584 -0.283 0.000 1.193 137 A CA 2.246 54.136 52.037 -0.244 0.000 0.629 137 A CB -0.644 18.255 19.000 -0.170 0.000 0.826 137 A HN 0.518 nan 8.150 nan 0.000 0.447 138 E N -0.033 120.044 120.200 -0.206 0.000 2.070 138 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 138 E C 2.349 178.810 176.600 -0.232 0.000 1.004 138 E CA 1.592 57.874 56.400 -0.196 0.000 0.805 138 E CB -0.253 29.369 29.700 -0.129 0.000 0.744 138 E HN 0.612 nan 8.360 nan 0.000 0.451 139 S N 0.800 116.370 115.700 -0.217 0.000 2.359 139 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 139 S C 2.147 176.559 174.600 -0.314 0.000 1.035 139 S CA 1.070 59.141 58.200 -0.214 0.000 1.018 139 S CB -0.402 62.689 63.200 -0.182 0.000 0.876 139 S HN 0.435 nan 8.310 nan 0.000 0.448 140 A N 2.399 124.934 122.820 -0.475 0.000 1.859 140 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 140 A C 2.118 179.273 177.584 -0.714 0.000 1.198 140 A CA 1.506 53.030 52.037 -0.854 0.000 0.629 140 A CB -1.044 17.149 19.000 -1.344 0.000 0.830 140 A HN 0.413 nan 8.150 nan 0.000 0.446 141 L N -0.006 120.850 121.223 -0.613 0.000 2.021 141 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 141 L C 2.438 179.082 176.870 -0.376 0.000 1.074 141 L CA 2.941 57.453 54.840 -0.547 0.000 0.760 141 L CB -1.736 40.029 42.059 -0.489 0.000 0.889 141 L HN 0.456 nan 8.230 nan 0.000 0.433 142 T N 0.397 114.773 114.554 -0.297 0.000 2.746 142 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 142 T C 1.958 176.541 174.700 -0.195 0.000 1.039 142 T CA 1.475 63.449 62.100 -0.211 0.000 1.142 142 T CB -0.314 68.457 68.868 -0.163 0.000 0.866 142 T HN 0.571 nan 8.240 nan 0.000 0.444 143 A N 1.412 124.104 122.820 -0.214 0.000 1.884 143 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 143 A C 2.229 179.755 177.584 -0.097 0.000 1.197 143 A CA 1.701 53.655 52.037 -0.137 0.000 0.637 143 A CB -0.981 17.917 19.000 -0.169 0.000 0.827 143 A HN 0.535 nan 8.150 nan 0.000 0.450 144 I N -0.892 119.537 120.570 -0.234 0.000 2.053 144 I HA -0.353 3.817 4.170 -0.000 0.000 0.236 144 I C 2.640 178.678 176.117 -0.131 0.000 1.038 144 I CA 2.186 63.415 61.300 -0.119 0.000 1.304 144 I CB -0.642 37.259 38.000 -0.165 0.000 1.023 144 I HN 0.587 nan 8.210 nan 0.000 0.395 145 E N 0.533 120.643 120.200 -0.150 0.000 2.114 145 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 145 E C 2.329 178.849 176.600 -0.132 0.000 1.008 145 E CA 1.711 58.032 56.400 -0.132 0.000 0.810 145 E CB 0.047 29.665 29.700 -0.138 0.000 0.739 145 E HN 0.286 nan 8.360 nan 0.000 0.456 146 M N 0.301 119.808 119.600 -0.156 0.000 2.086 146 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 146 M C 2.439 178.588 176.300 -0.252 0.000 1.067 146 M CA 1.592 56.754 55.300 -0.230 0.000 1.116 146 M CB -1.392 31.034 32.600 -0.289 0.000 1.348 146 M HN 0.263 nan 8.290 nan 0.000 0.407 147 A N -0.112 122.601 122.820 -0.177 0.000 1.849 147 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 147 A C 2.484 180.003 177.584 -0.109 0.000 1.202 147 A CA 2.933 54.882 52.037 -0.147 0.000 0.629 147 A CB -1.407 17.433 19.000 -0.266 0.000 0.834 147 A HN 0.513 nan 8.150 nan 0.000 0.447 148 S N -0.708 114.800 115.700 -0.320 0.000 2.372 148 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 148 S C 1.978 176.704 174.600 0.208 0.000 1.044 148 S CA 1.913 60.086 58.200 -0.045 0.000 1.050 148 S CB -0.638 62.550 63.200 -0.021 0.000 0.901 148 S HN 0.629 nan 8.310 nan 0.000 0.447 149 L N 0.610 121.918 121.223 0.142 0.000 2.013 149 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 149 L C 2.039 179.350 176.870 0.734 0.000 1.073 149 L CA 2.076 57.083 54.840 0.280 0.000 0.753 149 L CB -0.926 41.261 42.059 0.215 0.000 0.890 149 L HN 0.338 nan 8.230 nan 0.000 0.432 150 F N 0.005 120.166 119.950 0.350 0.000 2.202 150 F HA -0.102 4.425 4.527 -0.000 0.000 0.301 150 F C 1.308 177.215 175.800 0.179 0.000 1.082 150 F CA 0.735 58.943 58.000 0.346 0.000 1.313 150 F CB -0.679 38.474 39.000 0.254 0.000 1.024 150 F HN 0.201 nan 8.300 nan 0.000 0.495 151 E N -0.723 119.737 120.200 0.434 0.000 2.731 151 E HA 0.170 4.520 4.350 -0.000 0.000 0.220 151 E C 0.730 177.555 176.600 0.374 0.000 1.087 151 E CA 0.031 56.620 56.400 0.314 0.000 1.020 151 E CB -0.233 29.675 29.700 0.346 0.000 1.339 151 E HN 0.319 nan 8.360 nan 0.000 0.444 152 H N -0.284 118.891 119.070 0.174 0.000 1.807 152 H HA -0.106 4.450 4.556 -0.000 0.000 0.116 152 H C 0.678 176.101 175.328 0.159 0.000 0.915 152 H CA 1.150 57.320 56.048 0.204 0.000 0.423 152 H CB 0.045 29.991 29.762 0.307 0.000 0.323 152 H HN 0.421 nan 8.280 nan 0.000 0.218 153 H N 1.815 121.045 119.070 0.267 0.000 2.379 153 H HA 0.298 4.854 4.556 -0.000 0.000 0.308 153 H C 2.265 177.599 175.328 0.011 0.000 1.047 153 H CA 1.763 57.870 56.048 0.100 0.000 1.371 153 H CB -0.116 29.806 29.762 0.268 0.000 1.449 153 H HN 0.139 nan 8.280 nan 0.000 0.564 154 L N 0.112 120.649 121.223 -1.143 0.000 3.437 154 L HA -0.416 3.924 4.340 -0.000 0.000 0.069 154 L C -0.197 176.156 176.870 -0.862 0.000 4.438 154 L CA 3.119 57.415 54.840 -0.907 0.000 0.479 154 L CB -1.550 40.315 42.059 -0.324 0.000 3.549 154 L HN 0.766 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.162 120.400 -0.396 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.221 56.287 -0.111 0.000 0.838 155 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543