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 1u5w_1_G DATA FIRST_RESID 2 DATA SEQUENCE LIMHQVVCAT TNPAKIQAIL QAFHEIFGEG SCHIASVAVE SGVPEQPFGS DATA SEQUENCE EETRAGARNR VANARRLLPE ADFWVAIEAG IDGDSTFSWV VIENASQRGE DATA SEQUENCE ARSATLPLPA VILEKVREGE ALGPVMSRYT GIXXXXXKEG AIGVFTAGKL DATA SEQUENCE TRASVYHQAV ILALSPFHNA VYS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.834 176.870 -0.059 0.000 1.165 2 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 2 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 3 I N 1.269 121.796 120.570 -0.072 0.000 2.353 3 I HA 0.850 5.020 4.170 -0.000 0.000 0.293 3 I C -0.505 175.506 176.117 -0.177 0.000 0.992 3 I CA -0.649 60.580 61.300 -0.119 0.000 1.268 3 I CB 1.311 39.264 38.000 -0.078 0.000 1.387 3 I HN 0.926 nan 8.210 nan 0.000 0.478 4 M N 4.624 124.049 119.600 -0.292 0.000 2.307 4 M HA 0.479 4.959 4.480 -0.000 0.000 0.279 4 M C -1.845 174.258 176.300 -0.328 0.000 1.080 4 M CA -0.529 54.600 55.300 -0.284 0.000 0.964 4 M CB 1.737 34.189 32.600 -0.247 0.000 1.825 4 M HN 0.631 nan 8.290 nan 0.000 0.489 5 H N 0.478 119.568 119.070 0.034 0.000 2.584 5 H HA 0.633 5.189 4.556 -0.000 0.000 0.299 5 H C -0.842 174.512 175.328 0.042 0.000 1.548 5 H CA -0.400 55.669 56.048 0.034 0.000 1.544 5 H CB 0.773 30.534 29.762 -0.001 0.000 1.732 5 H HN 0.710 nan 8.280 nan 0.000 0.813 6 Q N 0.837 120.704 119.800 0.112 0.000 2.304 6 Q HA 0.456 4.796 4.340 -0.000 0.000 0.270 6 Q C -1.844 174.083 176.000 -0.122 0.000 1.035 6 Q CA -0.701 55.103 55.803 0.002 0.000 0.781 6 Q CB 1.828 30.545 28.738 -0.036 0.000 1.261 6 Q HN 0.374 nan 8.270 nan 0.000 0.444 7 V N 4.041 123.857 119.914 -0.163 0.000 2.384 7 V HA 0.385 4.505 4.120 -0.000 0.000 0.287 7 V C -0.299 175.651 176.094 -0.240 0.000 1.020 7 V CA -0.698 61.426 62.300 -0.293 0.000 0.850 7 V CB 1.658 33.170 31.823 -0.518 0.000 0.987 7 V HN 0.559 nan 8.190 nan 0.000 0.436 8 V N 4.076 123.840 119.914 -0.250 0.000 2.383 8 V HA 0.275 4.395 4.120 -0.000 0.000 0.275 8 V C 0.029 176.112 176.094 -0.020 0.000 1.036 8 V CA -0.370 61.873 62.300 -0.094 0.000 0.889 8 V CB 1.268 33.101 31.823 0.017 0.000 0.985 8 V HN 0.981 nan 8.190 nan 0.000 0.459 9 C N 4.844 124.134 119.300 -0.016 0.000 2.251 9 C HA 0.583 5.042 4.460 -0.000 0.000 0.323 9 C C 1.234 176.248 174.990 0.040 0.000 1.241 9 C CA -0.800 58.220 59.018 0.003 0.000 1.601 9 C CB 0.285 28.006 27.740 -0.032 0.000 2.251 9 C HN 0.963 nan 8.230 nan 0.000 0.488 10 A N 4.048 126.909 122.820 0.068 0.000 2.958 10 A HA 0.480 4.800 4.320 -0.000 0.000 0.247 10 A C 0.698 178.303 177.584 0.034 0.000 1.679 10 A CA 0.214 52.290 52.037 0.065 0.000 1.345 10 A CB -0.731 18.318 19.000 0.082 0.000 1.013 10 A HN 1.018 nan 8.150 nan 0.000 0.641 11 T N -4.390 110.177 114.554 0.022 0.000 2.830 11 T HA 0.454 4.803 4.350 -0.000 0.000 0.322 11 T C 0.063 174.769 174.700 0.010 0.000 1.501 11 T CA 0.157 62.263 62.100 0.010 0.000 1.036 11 T CB 1.122 69.986 68.868 -0.006 0.000 1.379 11 T HN 0.535 nan 8.240 nan 0.000 0.493 12 T N -2.116 112.444 114.554 0.010 0.000 3.182 12 T HA 0.305 4.654 4.350 -0.000 0.000 0.277 12 T C 0.220 174.929 174.700 0.014 0.000 1.013 12 T CA -0.405 61.702 62.100 0.012 0.000 0.900 12 T CB -0.758 68.118 68.868 0.012 0.000 1.098 12 T HN 0.757 nan 8.240 nan 0.000 0.543 13 N N 2.920 121.630 118.700 0.016 0.000 2.415 13 N HA 0.196 4.935 4.740 -0.000 0.000 0.246 13 N C -1.270 174.261 175.510 0.034 0.000 1.078 13 N CA -2.134 50.933 53.050 0.029 0.000 0.942 13 N CB 1.362 39.870 38.487 0.036 0.000 1.140 13 N HN -0.020 nan 8.380 nan 0.000 0.501 14 P HA -0.230 nan 4.420 nan 0.000 0.216 14 P C 0.921 178.248 177.300 0.046 0.000 1.150 14 P CA 1.131 64.249 63.100 0.029 0.000 0.843 14 P CB 0.166 31.879 31.700 0.022 0.000 0.787 15 A N 0.743 123.605 122.820 0.070 0.000 1.902 15 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 15 A C 2.271 179.951 177.584 0.160 0.000 1.181 15 A CA 1.946 54.046 52.037 0.105 0.000 0.623 15 A CB -1.023 18.053 19.000 0.127 0.000 0.818 15 A HN 0.192 nan 8.150 nan 0.000 0.443 16 K N -0.535 119.957 120.400 0.152 0.000 2.057 16 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 16 K C 1.817 178.459 176.600 0.070 0.000 1.050 16 K CA 1.360 57.717 56.287 0.117 0.000 0.935 16 K CB -0.346 32.136 32.500 -0.031 0.000 0.715 16 K HN 0.503 nan 8.250 nan 0.000 0.439 17 I N 1.458 122.050 120.570 0.037 0.000 2.226 17 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 17 I C 2.911 179.033 176.117 0.007 0.000 1.100 17 I CA 1.118 62.421 61.300 0.005 0.000 1.374 17 I CB -0.243 37.753 38.000 -0.007 0.000 1.057 17 I HN 0.287 nan 8.210 nan 0.000 0.413 18 Q N 1.294 121.112 119.800 0.030 0.000 2.061 18 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 18 Q C 2.315 178.347 176.000 0.053 0.000 0.984 18 Q CA 2.363 58.180 55.803 0.024 0.000 0.846 18 Q CB -0.175 28.582 28.738 0.032 0.000 0.902 18 Q HN 0.541 nan 8.270 nan 0.000 0.421 19 A N 1.163 124.051 122.820 0.114 0.000 1.877 19 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 19 A C 2.096 179.783 177.584 0.172 0.000 1.186 19 A CA 1.445 53.596 52.037 0.189 0.000 0.620 19 A CB -0.603 18.558 19.000 0.268 0.000 0.822 19 A HN 0.425 nan 8.150 nan 0.000 0.443 20 I N -0.611 120.028 120.570 0.115 0.000 2.163 20 I HA -0.219 3.950 4.170 -0.000 0.000 0.243 20 I C 2.475 178.657 176.117 0.108 0.000 1.085 20 I CA 1.408 62.781 61.300 0.122 0.000 1.347 20 I CB -1.369 36.651 38.000 0.033 0.000 1.044 20 I HN 0.365 nan 8.210 nan 0.000 0.408 21 L N 0.664 121.861 121.223 -0.042 0.000 2.093 21 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 21 L C 2.642 179.358 176.870 -0.258 0.000 1.085 21 L CA 1.733 56.442 54.840 -0.218 0.000 0.755 21 L CB -0.767 41.124 42.059 -0.279 0.000 0.904 21 L HN 0.275 nan 8.230 nan 0.000 0.435 22 Q N -0.966 118.801 119.800 -0.055 0.000 2.124 22 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 22 Q C 2.108 178.213 176.000 0.176 0.000 0.977 22 Q CA 1.611 57.450 55.803 0.059 0.000 0.850 22 Q CB -0.129 28.665 28.738 0.092 0.000 0.901 22 Q HN 0.650 nan 8.270 nan 0.000 0.429 23 A N 0.074 123.007 122.820 0.189 0.000 1.877 23 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 23 A C 1.774 179.307 177.584 -0.084 0.000 1.186 23 A CA 1.163 53.203 52.037 0.005 0.000 0.620 23 A CB -0.992 17.933 19.000 -0.124 0.000 0.822 23 A HN 0.475 nan 8.150 nan 0.000 0.443 24 F N -0.347 119.524 119.950 -0.131 0.000 2.126 24 F HA -0.210 4.316 4.527 -0.000 0.000 0.299 24 F C 2.426 178.241 175.800 0.025 0.000 1.096 24 F CA 2.042 59.979 58.000 -0.105 0.000 1.255 24 F CB -0.514 38.428 39.000 -0.097 0.000 0.997 24 F HN 0.385 nan 8.300 nan 0.000 0.479 25 H N -0.701 118.452 119.070 0.139 0.000 2.352 25 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 25 H C 2.007 177.334 175.328 -0.002 0.000 1.097 25 H CA 1.355 57.448 56.048 0.075 0.000 1.311 25 H CB -0.086 29.714 29.762 0.063 0.000 1.377 25 H HN 0.362 nan 8.280 nan 0.000 0.504 26 E N 0.152 120.409 120.200 0.095 0.000 2.208 26 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 26 E C 1.858 178.358 176.600 -0.167 0.000 0.988 26 E CA 0.674 57.064 56.400 -0.016 0.000 0.828 26 E CB 0.274 29.983 29.700 0.015 0.000 0.763 26 E HN 0.529 nan 8.360 nan 0.000 0.478 27 I N -0.888 119.480 120.570 -0.337 0.000 2.927 27 I HA -0.051 4.119 4.170 -0.000 0.000 0.268 27 I C 1.149 176.891 176.117 -0.625 0.000 1.153 27 I CA 0.551 61.456 61.300 -0.658 0.000 1.459 27 I CB 0.319 37.689 38.000 -1.049 0.000 1.149 27 I HN 0.027 nan 8.210 nan 0.000 0.443 28 F N 0.804 120.679 119.950 -0.125 0.000 2.678 28 F HA 0.421 4.948 4.527 -0.000 0.000 0.305 28 F C 0.995 176.789 175.800 -0.009 0.000 1.090 28 F CA -0.030 57.937 58.000 -0.055 0.000 1.272 28 F CB 0.768 39.752 39.000 -0.027 0.000 1.060 28 F HN 0.035 nan 8.300 nan 0.000 0.576 29 G N 1.865 110.735 108.800 0.116 0.000 2.907 29 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 29 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 29 G C -0.837 174.073 174.900 0.017 0.000 1.115 29 G CA -1.023 44.112 45.100 0.057 0.000 0.760 29 G HN 0.205 nan 8.290 nan 0.000 0.620 30 E N 0.307 120.431 120.200 -0.127 0.000 2.360 30 E HA 0.541 4.891 4.350 -0.000 0.000 0.269 30 E C 0.839 177.265 176.600 -0.290 0.000 1.022 30 E CA 0.704 56.832 56.400 -0.454 0.000 0.887 30 E CB 0.601 30.066 29.700 -0.392 0.000 0.990 30 E HN 1.437 nan 8.360 nan 0.000 0.426 31 G N 1.956 110.562 108.800 -0.323 0.000 2.495 31 G HA2 0.211 4.171 3.960 -0.000 0.000 0.294 31 G HA3 0.211 4.171 3.960 -0.000 0.000 0.294 31 G C -1.190 173.688 174.900 -0.036 0.000 1.397 31 G CA -0.729 44.307 45.100 -0.106 0.000 0.790 31 G HN 0.457 nan 8.290 nan 0.000 0.486 32 S N -1.106 114.576 115.700 -0.029 0.000 2.580 32 S HA 0.628 5.098 4.470 -0.000 0.000 0.274 32 S C 0.273 174.847 174.600 -0.044 0.000 1.329 32 S CA 0.369 58.544 58.200 -0.042 0.000 1.036 32 S CB 0.321 63.475 63.200 -0.077 0.000 0.919 32 S HN 1.785 nan 8.310 nan 0.000 0.515 33 C N 1.480 120.726 119.300 -0.089 0.000 3.253 33 C HA 0.545 5.005 4.460 -0.000 0.000 0.342 33 C C -1.348 173.534 174.990 -0.181 0.000 1.306 33 C CA -1.078 57.876 59.018 -0.106 0.000 1.207 33 C CB -0.129 27.619 27.740 0.012 0.000 1.479 33 C HN 0.937 nan 8.230 nan 0.000 0.469 34 H N 0.403 119.451 119.070 -0.037 0.000 2.517 34 H HA 0.701 5.257 4.556 -0.000 0.000 0.317 34 H C -0.275 175.013 175.328 -0.066 0.000 1.080 34 H CA 0.069 56.089 56.048 -0.046 0.000 1.301 34 H CB 0.958 30.691 29.762 -0.049 0.000 1.425 34 H HN 0.602 nan 8.280 nan 0.000 0.471 35 I N 2.845 123.446 120.570 0.053 0.000 2.354 35 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 35 I C -0.164 175.951 176.117 -0.003 0.000 1.007 35 I CA -0.713 60.575 61.300 -0.019 0.000 1.167 35 I CB 1.307 39.279 38.000 -0.047 0.000 1.320 35 I HN 0.613 nan 8.210 nan 0.000 0.458 36 A N 4.681 127.488 122.820 -0.022 0.000 2.269 36 A HA 0.463 4.783 4.320 -0.000 0.000 0.302 36 A C 0.050 177.633 177.584 -0.002 0.000 1.266 36 A CA -0.270 51.764 52.037 -0.005 0.000 0.894 36 A CB 0.707 19.706 19.000 -0.002 0.000 1.147 36 A HN 0.601 nan 8.150 nan 0.000 0.537 37 S N 2.599 118.302 115.700 0.005 0.000 2.423 37 S HA 0.475 4.945 4.470 -0.000 0.000 0.317 37 S C -0.730 173.881 174.600 0.019 0.000 1.065 37 S CA -0.410 57.795 58.200 0.008 0.000 1.111 37 S CB 0.297 63.500 63.200 0.005 0.000 0.968 37 S HN 1.117 nan 8.310 nan 0.000 0.474 38 V N 5.192 125.123 119.914 0.029 0.000 2.540 38 V HA 0.831 4.951 4.120 -0.000 0.000 0.302 38 V C -0.140 175.972 176.094 0.031 0.000 1.035 38 V CA -0.717 61.604 62.300 0.034 0.000 0.873 38 V CB 1.589 33.443 31.823 0.052 0.000 0.992 38 V HN 0.985 nan 8.190 nan 0.000 0.428 39 A N 6.972 129.806 122.820 0.023 0.000 2.279 39 A HA 0.710 5.030 4.320 -0.000 0.000 0.306 39 A C -0.210 177.385 177.584 0.019 0.000 1.300 39 A CA 0.002 52.051 52.037 0.019 0.000 0.925 39 A CB 0.323 19.332 19.000 0.015 0.000 1.152 39 A HN 1.572 nan 8.150 nan 0.000 0.544 40 V N -0.116 119.810 119.914 0.020 0.000 3.181 40 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 40 V C -0.199 175.902 176.094 0.011 0.000 1.173 40 V CA -1.148 61.161 62.300 0.015 0.000 1.052 40 V CB 1.347 33.181 31.823 0.018 0.000 1.123 40 V HN 0.683 nan 8.190 nan 0.000 0.454 41 E N 0.931 121.134 120.200 0.006 0.000 2.319 41 E HA 0.368 4.718 4.350 -0.000 0.000 0.268 41 E C 0.707 177.310 176.600 0.004 0.000 1.050 41 E CA 0.478 56.881 56.400 0.004 0.000 0.878 41 E CB 1.761 31.460 29.700 -0.000 0.000 1.066 41 E HN 0.939 nan 8.360 nan 0.000 0.406 42 S N 0.271 115.975 115.700 0.006 0.000 2.505 42 S HA 0.142 4.612 4.470 -0.000 0.000 0.216 42 S C 1.393 175.995 174.600 0.003 0.000 1.018 42 S CA 0.400 58.604 58.200 0.007 0.000 0.911 42 S CB 0.195 63.402 63.200 0.013 0.000 0.818 42 S HN 0.753 nan 8.310 nan 0.000 0.497 43 G N 0.628 109.429 108.800 0.002 0.000 2.203 43 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.263 43 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.263 43 G C -0.030 174.872 174.900 0.004 0.000 1.012 43 G CA 0.510 45.610 45.100 -0.000 0.000 0.749 43 G HN 0.859 nan 8.290 nan 0.000 0.512 44 V N 0.986 120.905 119.914 0.010 0.000 3.007 44 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 44 V C -1.816 174.290 176.094 0.021 0.000 1.120 44 V CA -1.455 60.855 62.300 0.017 0.000 0.980 44 V CB 2.508 34.343 31.823 0.020 0.000 1.033 44 V HN 0.165 nan 8.190 nan 0.000 0.429 45 P HA 0.059 nan 4.420 nan 0.000 0.267 45 P C 0.593 177.910 177.300 0.028 0.000 1.200 45 P CA 0.050 63.166 63.100 0.026 0.000 0.772 45 P CB 0.517 32.236 31.700 0.032 0.000 0.855 46 E N 1.275 121.488 120.200 0.023 0.000 2.219 46 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 46 E C 0.545 177.160 176.600 0.025 0.000 0.998 46 E CA 1.121 57.534 56.400 0.021 0.000 0.818 46 E CB -0.120 29.591 29.700 0.018 0.000 0.741 46 E HN 0.291 nan 8.360 nan 0.000 0.477 47 Q N 1.463 121.284 119.800 0.034 0.000 2.798 47 Q HA 0.264 4.604 4.340 -0.000 0.000 0.250 47 Q C -2.532 173.512 176.000 0.073 0.000 1.006 47 Q CA -2.987 52.842 55.803 0.043 0.000 0.759 47 Q CB 1.278 30.045 28.738 0.048 0.000 1.201 47 Q HN 0.071 nan 8.270 nan 0.000 0.486 48 P HA 0.093 nan 4.420 nan 0.000 0.268 48 P C -0.996 176.399 177.300 0.158 0.000 1.208 48 P CA -0.068 63.093 63.100 0.101 0.000 0.777 48 P CB 0.519 32.260 31.700 0.069 0.000 0.875 49 F N 0.801 120.777 119.950 0.044 0.000 2.547 49 F HA 0.564 5.091 4.527 -0.001 0.000 0.316 49 F C 0.117 175.991 175.800 0.123 0.000 1.121 49 F CA 0.601 58.642 58.000 0.068 0.000 0.911 49 F CB 1.850 40.881 39.000 0.051 0.000 1.179 49 F HN 0.799 nan 8.300 nan 0.000 0.443 50 G N 3.217 111.883 108.800 -0.224 0.000 2.719 50 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 50 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 50 G C 0.233 175.280 174.900 0.244 0.000 1.201 50 G CA -0.268 44.838 45.100 0.011 0.000 0.768 50 G HN 1.069 nan 8.290 nan 0.000 0.629 51 S N 0.149 116.005 115.700 0.261 0.000 2.356 51 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 51 S C 2.175 176.900 174.600 0.208 0.000 1.032 51 S CA 2.356 60.781 58.200 0.375 0.000 1.005 51 S CB -0.210 63.126 63.200 0.226 0.000 0.867 51 S HN 1.118 nan 8.310 nan 0.000 0.449 52 E N 1.396 121.648 120.200 0.086 0.000 2.049 52 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 52 E C 1.991 178.574 176.600 -0.029 0.000 1.007 52 E CA 2.231 58.620 56.400 -0.018 0.000 0.809 52 E CB -0.598 29.109 29.700 0.011 0.000 0.749 52 E HN 0.726 nan 8.360 nan 0.000 0.450 53 E N -0.896 119.335 120.200 0.051 0.000 2.072 53 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 53 E C 2.013 178.641 176.600 0.048 0.000 0.985 53 E CA 1.835 58.266 56.400 0.051 0.000 0.801 53 E CB -0.279 29.480 29.700 0.099 0.000 0.750 53 E HN 0.505 nan 8.360 nan 0.000 0.452 54 T N -0.989 113.633 114.554 0.113 0.000 2.821 54 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 54 T C 2.028 176.775 174.700 0.078 0.000 1.046 54 T CA 1.222 63.408 62.100 0.142 0.000 1.139 54 T CB -0.292 68.739 68.868 0.271 0.000 0.871 54 T HN 0.115 nan 8.240 nan 0.000 0.454 55 R N 0.929 121.346 120.500 -0.139 0.000 2.092 55 R HA 0.116 4.455 4.340 -0.000 0.000 0.231 55 R C 2.735 178.897 176.300 -0.230 0.000 1.119 55 R CA 1.230 57.050 56.100 -0.466 0.000 0.970 55 R CB -0.787 28.757 30.300 -1.260 0.000 0.864 55 R HN 0.503 nan 8.270 nan 0.000 0.440 56 A N 0.363 123.087 122.820 -0.160 0.000 1.940 56 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 56 A C 2.298 179.856 177.584 -0.044 0.000 1.176 56 A CA 1.714 53.695 52.037 -0.093 0.000 0.631 56 A CB -1.172 17.792 19.000 -0.060 0.000 0.814 56 A HN 0.589 nan 8.150 nan 0.000 0.446 57 G N -0.391 108.399 108.800 -0.017 0.000 2.459 57 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 57 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 57 G C 1.805 176.715 174.900 0.017 0.000 1.183 57 G CA 1.642 46.747 45.100 0.010 0.000 0.776 57 G HN 0.819 nan 8.290 nan 0.000 0.552 58 A N 0.776 123.615 122.820 0.033 0.000 1.883 58 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 58 A C 2.440 180.048 177.584 0.041 0.000 1.186 58 A CA 1.878 53.950 52.037 0.059 0.000 0.624 58 A CB -0.499 18.572 19.000 0.118 0.000 0.822 58 A HN 0.363 nan 8.150 nan 0.000 0.444 59 R N -0.384 120.118 120.500 0.004 0.000 2.091 59 R HA -0.140 4.199 4.340 -0.000 0.000 0.238 59 R C 1.868 178.165 176.300 -0.006 0.000 1.136 59 R CA 1.583 57.681 56.100 -0.003 0.000 0.959 59 R CB -0.371 29.903 30.300 -0.044 0.000 0.856 59 R HN 0.563 nan 8.270 nan 0.000 0.437 60 N N 0.459 119.152 118.700 -0.012 0.000 2.244 60 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 60 N C 1.658 177.163 175.510 -0.008 0.000 1.016 60 N CA 1.027 54.067 53.050 -0.016 0.000 0.866 60 N CB -0.152 38.327 38.487 -0.015 0.000 0.980 60 N HN 0.244 nan 8.380 nan 0.000 0.430 61 R N 0.423 120.930 120.500 0.010 0.000 2.096 61 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 61 R C 2.108 178.425 176.300 0.030 0.000 1.127 61 R CA 0.700 56.813 56.100 0.022 0.000 0.968 61 R CB -0.276 30.046 30.300 0.036 0.000 0.861 61 R HN 0.024 nan 8.270 nan 0.000 0.440 62 V N 0.847 120.785 119.914 0.041 0.000 2.358 62 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 62 V C 2.413 178.467 176.094 -0.067 0.000 1.047 62 V CA 1.925 64.260 62.300 0.057 0.000 1.035 62 V CB -0.590 31.299 31.823 0.109 0.000 0.658 62 V HN 0.400 nan 8.190 nan 0.000 0.452 63 A N 0.466 123.237 122.820 -0.083 0.000 1.883 63 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 63 A C 2.062 179.551 177.584 -0.159 0.000 1.186 63 A CA 2.088 54.037 52.037 -0.148 0.000 0.624 63 A CB -0.704 18.238 19.000 -0.096 0.000 0.822 63 A HN 0.598 nan 8.150 nan 0.000 0.444 64 N N 0.422 119.069 118.700 -0.089 0.000 2.166 64 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 64 N C 1.881 177.348 175.510 -0.072 0.000 1.019 64 N CA 1.582 54.591 53.050 -0.068 0.000 0.856 64 N CB -0.549 37.920 38.487 -0.030 0.000 0.993 64 N HN 0.495 nan 8.380 nan 0.000 0.426 65 A N 1.406 124.194 122.820 -0.054 0.000 1.898 65 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 65 A C 2.261 179.764 177.584 -0.135 0.000 1.181 65 A CA 1.522 53.571 52.037 0.020 0.000 0.620 65 A CB -0.484 18.617 19.000 0.168 0.000 0.819 65 A HN 0.293 nan 8.150 nan 0.000 0.442 66 R N -0.126 120.009 120.500 -0.608 0.000 2.127 66 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 66 R C 2.184 178.131 176.300 -0.588 0.000 1.134 66 R CA 1.969 57.243 56.100 -1.377 0.000 0.975 66 R CB -0.382 29.089 30.300 -1.381 0.000 0.865 66 R HN 0.495 nan 8.270 nan 0.000 0.447 67 R N -0.534 119.777 120.500 -0.314 0.000 2.119 67 R HA 0.006 4.346 4.340 -0.000 0.000 0.222 67 R C 1.962 178.221 176.300 -0.069 0.000 1.088 67 R CA 0.883 56.884 56.100 -0.165 0.000 0.984 67 R CB -0.122 30.102 30.300 -0.126 0.000 0.884 67 R HN 0.282 nan 8.270 nan 0.000 0.447 68 L N 0.188 121.390 121.223 -0.035 0.000 2.044 68 L HA -0.018 4.321 4.340 -0.000 0.000 0.205 68 L C 0.180 177.092 176.870 0.070 0.000 1.075 68 L CA 1.232 56.085 54.840 0.021 0.000 0.747 68 L CB 0.190 42.271 42.059 0.037 0.000 0.903 68 L HN 0.104 nan 8.230 nan 0.000 0.435 69 L N 1.046 122.364 121.223 0.158 0.000 2.581 69 L HA 0.301 4.641 4.340 -0.000 0.000 0.241 69 L C -1.677 175.435 176.870 0.404 0.000 1.265 69 L CA -1.087 53.895 54.840 0.237 0.000 0.954 69 L CB 0.245 42.453 42.059 0.248 0.000 1.269 69 L HN 0.066 nan 8.230 nan 0.000 0.475 70 P HA -0.101 nan 4.420 nan 0.000 0.230 70 P C 0.649 178.157 177.300 0.347 0.000 1.158 70 P CA 0.955 64.223 63.100 0.279 0.000 0.769 70 P CB 0.651 32.401 31.700 0.083 0.000 0.807 71 E N -0.153 120.182 120.200 0.226 0.000 2.442 71 E HA 0.124 4.474 4.350 -0.000 0.000 0.195 71 E C 1.242 177.870 176.600 0.046 0.000 1.030 71 E CA -0.022 56.450 56.400 0.119 0.000 0.869 71 E CB -0.244 29.489 29.700 0.054 0.000 0.857 71 E HN 0.211 nan 8.360 nan 0.000 0.505 72 A N 1.710 124.539 122.820 0.014 0.000 2.429 72 A HA -0.011 4.308 4.320 -0.000 0.000 0.242 72 A C 0.834 178.070 177.584 -0.579 0.000 1.088 72 A CA 0.108 51.951 52.037 -0.322 0.000 0.784 72 A CB 0.347 19.008 19.000 -0.565 0.000 1.038 72 A HN -0.043 nan 8.150 nan 0.000 0.501 73 D N -0.977 119.107 120.400 -0.526 0.000 2.277 73 D HA 0.177 4.817 4.640 -0.000 0.000 0.209 73 D C -0.545 175.218 176.300 -0.895 0.000 0.970 73 D CA 1.245 54.930 54.000 -0.526 0.000 0.874 73 D CB 0.200 40.880 40.800 -0.200 0.000 0.982 73 D HN 0.430 nan 8.370 nan 0.000 0.504 74 F N -0.770 118.709 119.950 -0.786 0.000 2.613 74 F HA 0.372 4.899 4.527 -0.001 0.000 0.310 74 F C -0.925 174.414 175.800 -0.768 0.000 1.085 74 F CA -1.046 56.587 58.000 -0.612 0.000 0.945 74 F CB 2.178 41.005 39.000 -0.289 0.000 1.298 74 F HN -0.199 nan 8.300 nan 0.000 0.455 75 W N 3.398 124.810 121.300 0.186 0.000 2.830 75 W HA 0.637 5.296 4.660 -0.001 0.000 0.335 75 W C -1.417 175.187 176.519 0.142 0.000 1.043 75 W CA -1.101 56.308 57.345 0.107 0.000 1.239 75 W CB 1.633 31.135 29.460 0.069 0.000 1.378 75 W HN 0.387 nan 8.180 nan 0.000 0.456 76 V N 0.254 120.324 119.914 0.261 0.000 2.962 76 V HA 1.001 5.121 4.120 -0.000 0.000 0.313 76 V C -0.686 175.499 176.094 0.151 0.000 1.099 76 V CA -1.045 61.383 62.300 0.213 0.000 0.971 76 V CB 1.414 33.342 31.823 0.176 0.000 1.028 76 V HN 0.609 nan 8.190 nan 0.000 0.430 77 A N 3.852 126.754 122.820 0.136 0.000 2.572 77 A HA 0.941 5.260 4.320 -0.000 0.000 0.295 77 A C -1.154 176.470 177.584 0.066 0.000 1.072 77 A CA -0.686 51.403 52.037 0.086 0.000 0.691 77 A CB 1.812 20.866 19.000 0.089 0.000 1.291 77 A HN 1.074 nan 8.150 nan 0.000 0.404 78 I N 1.363 121.933 120.570 -0.001 0.000 2.503 78 I HA 0.320 4.490 4.170 -0.000 0.000 0.282 78 I C -0.728 175.350 176.117 -0.066 0.000 1.059 78 I CA -0.289 60.972 61.300 -0.064 0.000 1.081 78 I CB 1.917 39.755 38.000 -0.270 0.000 1.210 78 I HN 0.792 nan 8.210 nan 0.000 0.450 79 E N 4.971 125.191 120.200 0.033 0.000 2.175 79 E HA 0.685 5.035 4.350 -0.000 0.000 0.278 79 E C -0.593 176.029 176.600 0.038 0.000 0.969 79 E CA -0.394 56.031 56.400 0.040 0.000 0.796 79 E CB 1.680 31.433 29.700 0.089 0.000 1.104 79 E HN 0.660 nan 8.360 nan 0.000 0.395 80 A N 3.091 125.902 122.820 -0.014 0.000 2.316 80 A HA 0.796 5.116 4.320 -0.000 0.000 0.284 80 A C 0.233 177.737 177.584 -0.133 0.000 1.115 80 A CA 0.286 52.291 52.037 -0.054 0.000 0.812 80 A CB 0.998 19.991 19.000 -0.012 0.000 1.064 80 A HN 0.677 nan 8.150 nan 0.000 0.489 81 G N -0.295 108.283 108.800 -0.371 0.000 2.649 81 G HA2 0.600 4.560 3.960 -0.000 0.000 0.290 81 G HA3 0.600 4.560 3.960 -0.000 0.000 0.290 81 G C -1.339 173.142 174.900 -0.699 0.000 1.426 81 G CA -0.535 44.297 45.100 -0.446 0.000 0.794 81 G HN 0.698 nan 8.290 nan 0.000 0.483 82 I N 0.398 120.713 120.570 -0.426 0.000 2.934 82 I HA 0.460 4.629 4.170 -0.000 0.000 0.306 82 I C -0.737 175.150 176.117 -0.383 0.000 1.110 82 I CA -0.812 60.306 61.300 -0.303 0.000 1.019 82 I CB 2.709 40.672 38.000 -0.061 0.000 1.227 82 I HN 0.821 nan 8.210 nan 0.000 0.434 83 D N 2.175 122.408 120.400 -0.277 0.000 3.035 83 D HA 0.278 4.917 4.640 -0.000 0.000 0.248 83 D C 1.176 177.288 176.300 -0.314 0.000 1.260 83 D CA 0.102 53.758 54.000 -0.574 0.000 1.058 83 D CB -0.358 40.388 40.800 -0.091 0.000 1.262 83 D HN 0.505 nan 8.370 nan 0.000 0.633 84 G N -0.156 108.586 108.800 -0.097 0.000 2.599 84 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.219 84 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.219 84 G C 0.701 175.657 174.900 0.094 0.000 1.193 84 G CA 2.009 47.160 45.100 0.084 0.000 0.778 84 G HN 0.796 nan 8.290 nan 0.000 0.589 85 D N -1.641 118.791 120.400 0.053 0.000 2.672 85 D HA 0.160 4.800 4.640 -0.000 0.000 0.287 85 D C 0.168 176.491 176.300 0.039 0.000 1.559 85 D CA 0.491 54.519 54.000 0.047 0.000 0.796 85 D CB -0.098 40.718 40.800 0.027 0.000 1.181 85 D HN 0.432 nan 8.370 nan 0.000 0.458 86 S N -1.185 114.552 115.700 0.061 0.000 2.596 86 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 86 S C -0.825 173.843 174.600 0.113 0.000 1.155 86 S CA -0.631 57.620 58.200 0.085 0.000 0.827 86 S CB 2.400 65.657 63.200 0.096 0.000 1.130 86 S HN -0.013 nan 8.310 nan 0.000 0.467 87 T N 0.905 115.514 114.554 0.092 0.000 2.940 87 T HA 0.882 5.231 4.350 -0.000 0.000 0.288 87 T C -1.230 173.513 174.700 0.071 0.000 1.033 87 T CA -0.583 61.494 62.100 -0.038 0.000 1.033 87 T CB 0.298 69.144 68.868 -0.035 0.000 1.079 87 T HN 1.153 nan 8.240 nan 0.000 0.496 88 F N -0.705 119.266 119.950 0.036 0.000 2.978 88 F HA 0.762 5.289 4.527 -0.000 0.000 0.324 88 F C -1.152 174.689 175.800 0.068 0.000 1.157 88 F CA -1.170 56.848 58.000 0.029 0.000 0.879 88 F CB 0.719 39.695 39.000 -0.039 0.000 1.364 88 F HN 0.457 nan 8.300 nan 0.000 0.465 89 S N -0.631 115.256 115.700 0.312 0.000 2.599 89 S HA 0.573 5.042 4.470 -0.000 0.000 0.287 89 S C -2.264 172.475 174.600 0.230 0.000 1.105 89 S CA -0.557 57.781 58.200 0.230 0.000 0.899 89 S CB 1.763 65.071 63.200 0.179 0.000 1.100 89 S HN 0.648 nan 8.310 nan 0.000 0.482 90 W N 1.417 122.824 121.300 0.179 0.000 2.532 90 W HA 0.634 5.294 4.660 -0.001 0.000 0.321 90 W C -0.658 175.905 176.519 0.073 0.000 1.037 90 W CA -0.498 56.932 57.345 0.142 0.000 1.220 90 W CB 1.470 31.016 29.460 0.143 0.000 1.361 90 W HN 0.435 nan 8.180 nan 0.000 0.468 91 V N 6.465 126.586 119.914 0.345 0.000 2.435 91 V HA 0.742 4.861 4.120 -0.000 0.000 0.290 91 V C -1.249 175.032 176.094 0.312 0.000 1.030 91 V CA -0.619 61.824 62.300 0.239 0.000 0.881 91 V CB 1.405 33.310 31.823 0.138 0.000 0.983 91 V HN 0.262 nan 8.190 nan 0.000 0.445 92 V N 7.991 128.055 119.914 0.250 0.000 2.588 92 V HA 0.596 4.715 4.120 -0.000 0.000 0.304 92 V C -0.316 175.934 176.094 0.260 0.000 1.042 92 V CA -0.439 62.008 62.300 0.245 0.000 0.877 92 V CB 1.772 33.702 31.823 0.179 0.000 0.996 92 V HN 0.798 nan 8.190 nan 0.000 0.425 93 I N 3.676 124.441 120.570 0.324 0.000 2.608 93 I HA 0.616 4.785 4.170 -0.000 0.000 0.295 93 I C -0.450 175.978 176.117 0.519 0.000 1.049 93 I CA -0.457 61.083 61.300 0.401 0.000 1.063 93 I CB 2.455 40.688 38.000 0.388 0.000 1.248 93 I HN 0.582 nan 8.210 nan 0.000 0.424 94 E N 4.134 124.647 120.200 0.522 0.000 2.356 94 E HA 0.386 4.736 4.350 -0.000 0.000 0.275 94 E C -1.432 175.449 176.600 0.470 0.000 0.904 94 E CA -0.783 55.942 56.400 0.543 0.000 0.757 94 E CB 3.186 33.126 29.700 0.400 0.000 1.232 94 E HN 0.782 nan 8.360 nan 0.000 0.442 95 N N -0.226 118.688 118.700 0.356 0.000 3.379 95 N HA 0.552 5.292 4.740 -0.000 0.000 0.350 95 N C 0.765 176.400 175.510 0.209 0.000 1.553 95 N CA -0.337 52.680 53.050 -0.055 0.000 0.712 95 N CB 0.903 39.042 38.487 -0.581 0.000 1.880 95 N HN 0.315 nan 8.380 nan 0.000 0.648 96 A N -0.020 122.845 122.820 0.074 0.000 1.892 96 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 96 A C 1.995 179.644 177.584 0.107 0.000 1.188 96 A CA 2.678 54.791 52.037 0.127 0.000 0.631 96 A CB -1.195 17.834 19.000 0.048 0.000 0.822 96 A HN 0.750 nan 8.150 nan 0.000 0.447 97 S N -2.537 113.222 115.700 0.099 0.000 2.559 97 S HA 0.310 4.780 4.470 -0.000 0.000 0.226 97 S C 0.528 175.175 174.600 0.078 0.000 1.030 97 S CA -0.410 57.837 58.200 0.078 0.000 0.956 97 S CB 0.151 63.382 63.200 0.051 0.000 0.900 97 S HN 0.620 nan 8.310 nan 0.000 0.510 98 Q N 0.408 120.288 119.800 0.133 0.000 2.496 98 Q HA 0.653 4.993 4.340 -0.000 0.000 0.286 98 Q C -1.151 174.936 176.000 0.145 0.000 1.103 98 Q CA -0.967 54.853 55.803 0.027 0.000 0.813 98 Q CB 2.075 30.661 28.738 -0.252 0.000 1.444 98 Q HN 0.292 nan 8.270 nan 0.000 0.443 99 R N -0.531 119.976 120.500 0.012 0.000 2.628 99 R HA 0.705 5.045 4.340 -0.000 0.000 0.288 99 R C -1.396 174.928 176.300 0.039 0.000 0.980 99 R CA -0.389 55.808 56.100 0.161 0.000 0.891 99 R CB 1.822 32.195 30.300 0.120 0.000 1.188 99 R HN 0.763 nan 8.270 nan 0.000 0.450 100 G N 2.516 111.467 108.800 0.252 0.000 2.643 100 G HA2 0.506 4.466 3.960 -0.000 0.000 0.305 100 G HA3 0.506 4.466 3.960 -0.000 0.000 0.305 100 G C -1.393 173.655 174.900 0.246 0.000 1.387 100 G CA -0.475 44.737 45.100 0.186 0.000 0.982 100 G HN 0.587 nan 8.290 nan 0.000 0.501 101 E N -0.215 120.112 120.200 0.212 0.000 2.367 101 E HA 0.742 5.092 4.350 -0.000 0.000 0.273 101 E C -0.779 176.026 176.600 0.341 0.000 0.903 101 E CA -1.097 55.502 56.400 0.332 0.000 0.764 101 E CB 2.791 32.709 29.700 0.364 0.000 1.252 101 E HN 0.845 nan 8.360 nan 0.000 0.446 102 A N 1.671 124.695 122.820 0.340 0.000 2.594 102 A HA 0.567 4.887 4.320 -0.000 0.000 0.296 102 A C -1.461 175.821 177.584 -0.503 0.000 1.061 102 A CA -0.727 51.282 52.037 -0.046 0.000 0.689 102 A CB 1.675 20.656 19.000 -0.032 0.000 1.280 102 A HN 0.557 nan 8.150 nan 0.000 0.406 103 R N 1.050 120.993 120.500 -0.928 0.000 2.474 103 R HA 0.632 4.971 4.340 -0.000 0.000 0.295 103 R C 0.556 176.591 176.300 -0.441 0.000 0.980 103 R CA 0.340 55.788 56.100 -1.087 0.000 0.934 103 R CB 1.169 30.646 30.300 -1.372 0.000 1.101 103 R HN 1.067 nan 8.270 nan 0.000 0.469 104 S N 2.711 118.273 115.700 -0.231 0.000 2.634 104 S HA 0.454 4.923 4.470 -0.000 0.000 0.261 104 S C 0.298 174.862 174.600 -0.060 0.000 1.271 104 S CA -0.565 57.602 58.200 -0.054 0.000 0.985 104 S CB 1.169 64.432 63.200 0.106 0.000 0.968 104 S HN 0.765 nan 8.310 nan 0.000 0.568 105 A N 0.873 123.681 122.820 -0.019 0.000 2.448 105 A HA 0.486 4.806 4.320 -0.000 0.000 0.239 105 A C 0.584 178.184 177.584 0.027 0.000 1.080 105 A CA -0.215 51.809 52.037 -0.020 0.000 0.779 105 A CB -0.562 18.432 19.000 -0.010 0.000 1.026 105 A HN 0.828 nan 8.150 nan 0.000 0.499 106 T N 1.138 115.701 114.554 0.015 0.000 2.875 106 T HA 0.467 4.817 4.350 -0.000 0.000 0.284 106 T C -0.568 174.170 174.700 0.062 0.000 0.995 106 T CA -0.072 62.068 62.100 0.066 0.000 1.060 106 T CB 0.856 69.734 68.868 0.018 0.000 0.967 106 T HN 0.565 nan 8.240 nan 0.000 0.476 107 L N 6.848 128.127 121.223 0.093 0.000 2.318 107 L HA 0.490 4.830 4.340 -0.000 0.000 0.277 107 L C -2.421 174.484 176.870 0.060 0.000 1.008 107 L CA -2.237 52.648 54.840 0.075 0.000 0.846 107 L CB 1.062 43.182 42.059 0.100 0.000 1.220 107 L HN 0.307 nan 8.230 nan 0.000 0.423 108 P HA 0.120 nan 4.420 nan 0.000 0.269 108 P C -1.110 176.155 177.300 -0.059 0.000 1.209 108 P CA -0.181 62.910 63.100 -0.016 0.000 0.776 108 P CB 1.239 32.914 31.700 -0.042 0.000 0.876 109 L N 4.832 126.019 121.223 -0.059 0.000 2.341 109 L HA 0.552 4.891 4.340 -0.000 0.000 0.267 109 L C -2.226 174.556 176.870 -0.146 0.000 1.009 109 L CA -2.280 52.500 54.840 -0.100 0.000 0.819 109 L CB 1.105 43.168 42.059 0.007 0.000 1.323 109 L HN 0.241 nan 8.230 nan 0.000 0.425 110 P HA 0.132 nan 4.420 nan 0.000 0.268 110 P C 0.079 177.324 177.300 -0.092 0.000 1.204 110 P CA -0.038 62.948 63.100 -0.190 0.000 0.768 110 P CB 0.851 32.401 31.700 -0.249 0.000 0.842 111 A N 3.721 126.502 122.820 -0.065 0.000 1.958 111 A HA -0.221 4.098 4.320 -0.000 0.000 0.221 111 A C 1.880 179.451 177.584 -0.021 0.000 1.178 111 A CA 2.552 54.572 52.037 -0.028 0.000 0.642 111 A CB -1.686 17.302 19.000 -0.021 0.000 0.816 111 A HN 0.493 nan 8.150 nan 0.000 0.453 112 V N -1.866 118.027 119.914 -0.036 0.000 2.255 112 V HA -0.163 3.956 4.120 -0.000 0.000 0.243 112 V C 2.194 178.272 176.094 -0.027 0.000 1.038 112 V CA 1.450 63.734 62.300 -0.027 0.000 1.008 112 V CB -1.089 30.716 31.823 -0.030 0.000 0.645 112 V HN 0.404 nan 8.190 nan 0.000 0.449 113 I N 0.018 120.554 120.570 -0.056 0.000 2.315 113 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 113 I C 2.525 178.645 176.117 0.005 0.000 1.125 113 I CA 1.811 63.088 61.300 -0.039 0.000 1.392 113 I CB -1.181 36.797 38.000 -0.037 0.000 1.065 113 I HN 0.362 nan 8.210 nan 0.000 0.424 114 L N 1.244 122.472 121.223 0.009 0.000 2.023 114 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 114 L C 2.648 179.544 176.870 0.045 0.000 1.073 114 L CA 1.928 56.792 54.840 0.040 0.000 0.745 114 L CB -0.642 41.441 42.059 0.040 0.000 0.900 114 L HN 0.405 nan 8.230 nan 0.000 0.435 115 E N -1.084 119.131 120.200 0.026 0.000 2.153 115 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 115 E C 2.076 178.688 176.600 0.019 0.000 0.988 115 E CA 1.333 57.746 56.400 0.021 0.000 0.811 115 E CB -0.309 29.398 29.700 0.012 0.000 0.746 115 E HN 0.203 nan 8.360 nan 0.000 0.466 116 K N 1.217 121.628 120.400 0.018 0.000 2.057 116 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 116 K C 2.251 178.866 176.600 0.024 0.000 1.049 116 K CA 1.724 58.022 56.287 0.019 0.000 0.931 116 K CB -0.483 32.027 32.500 0.017 0.000 0.714 116 K HN 0.293 nan 8.250 nan 0.000 0.440 117 V N -1.396 118.538 119.914 0.034 0.000 2.379 117 V HA -0.045 4.074 4.120 -0.000 0.000 0.245 117 V C 1.803 177.919 176.094 0.038 0.000 1.044 117 V CA 1.288 63.614 62.300 0.043 0.000 1.036 117 V CB -0.593 31.267 31.823 0.062 0.000 0.664 117 V HN 0.165 nan 8.190 nan 0.000 0.453 118 R N 1.747 122.270 120.500 0.038 0.000 2.357 118 R HA -0.020 4.319 4.340 -0.000 0.000 0.202 118 R C 1.461 177.749 176.300 -0.021 0.000 1.047 118 R CA 1.139 57.240 56.100 0.000 0.000 1.034 118 R CB -0.219 30.079 30.300 -0.003 0.000 0.875 118 R HN 0.919 nan 8.270 nan 0.000 0.473 119 E N -0.353 119.845 120.200 -0.004 0.000 2.609 119 E HA 0.160 4.510 4.350 -0.000 0.000 0.208 119 E C -0.073 176.525 176.600 -0.003 0.000 1.013 119 E CA -0.115 56.281 56.400 -0.008 0.000 1.093 119 E CB 0.587 30.287 29.700 -0.001 0.000 1.129 119 E HN 0.124 nan 8.360 nan 0.000 0.450 120 G N 1.407 110.206 108.800 -0.002 0.000 2.643 120 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 120 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 120 G C -0.693 174.214 174.900 0.011 0.000 1.120 120 G CA 0.110 45.211 45.100 0.002 0.000 1.165 120 G HN 0.364 nan 8.290 nan 0.000 0.540 121 E N -0.727 119.484 120.200 0.018 0.000 2.481 121 E HA 0.531 4.881 4.350 -0.000 0.000 0.301 121 E C 0.324 176.941 176.600 0.027 0.000 0.948 121 E CA -0.403 56.010 56.400 0.021 0.000 0.804 121 E CB 1.494 31.208 29.700 0.022 0.000 1.265 121 E HN 1.162 nan 8.360 nan 0.000 0.406 122 A N 1.997 124.832 122.820 0.026 0.000 2.448 122 A HA 0.115 4.435 4.320 -0.000 0.000 0.239 122 A C 0.984 178.585 177.584 0.029 0.000 1.080 122 A CA -0.114 51.939 52.037 0.028 0.000 0.779 122 A CB 0.268 19.282 19.000 0.023 0.000 1.026 122 A HN 0.684 nan 8.150 nan 0.000 0.499 123 L N 2.154 123.394 121.223 0.028 0.000 2.056 123 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 123 L C 2.376 179.261 176.870 0.026 0.000 1.078 123 L CA 2.863 57.720 54.840 0.029 0.000 0.749 123 L CB -1.194 40.880 42.059 0.025 0.000 0.901 123 L HN 0.836 nan 8.230 nan 0.000 0.433 124 G N 0.458 109.271 108.800 0.023 0.000 2.529 124 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.219 124 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.219 124 G C -0.525 174.388 174.900 0.022 0.000 1.177 124 G CA 1.059 46.170 45.100 0.020 0.000 0.773 124 G HN 0.463 nan 8.290 nan 0.000 0.573 125 P HA -0.098 nan 4.420 nan 0.000 0.214 125 P C 2.210 179.531 177.300 0.036 0.000 1.162 125 P CA 1.506 64.622 63.100 0.026 0.000 0.879 125 P CB -0.440 31.275 31.700 0.024 0.000 0.786 126 V N -0.567 119.370 119.914 0.037 0.000 2.392 126 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 126 V C 2.416 178.551 176.094 0.069 0.000 1.059 126 V CA 1.941 64.270 62.300 0.047 0.000 1.051 126 V CB -1.176 30.669 31.823 0.036 0.000 0.658 126 V HN -0.085 nan 8.190 nan 0.000 0.455 127 M N -0.171 119.461 119.600 0.054 0.000 2.159 127 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 127 M C 2.383 178.744 176.300 0.101 0.000 1.063 127 M CA 2.138 57.479 55.300 0.068 0.000 1.110 127 M CB -1.419 31.183 32.600 0.005 0.000 1.374 127 M HN 0.474 nan 8.290 nan 0.000 0.411 128 S N 0.039 115.773 115.700 0.057 0.000 2.383 128 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 128 S C 1.742 176.374 174.600 0.054 0.000 1.026 128 S CA 0.912 59.136 58.200 0.039 0.000 0.981 128 S CB -0.251 62.961 63.200 0.021 0.000 0.818 128 S HN 0.464 nan 8.310 nan 0.000 0.472 129 R N -0.384 120.161 120.500 0.075 0.000 2.357 129 R HA 0.004 4.343 4.340 -0.000 0.000 0.202 129 R C 1.399 177.780 176.300 0.134 0.000 1.047 129 R CA 0.652 56.800 56.100 0.080 0.000 1.034 129 R CB -0.157 30.187 30.300 0.073 0.000 0.875 129 R HN 0.508 nan 8.270 nan 0.000 0.473 130 Y N -0.879 119.421 120.300 0.001 0.000 2.444 130 Y HA 0.206 4.755 4.550 -0.000 0.000 0.252 130 Y C 0.879 176.773 175.900 -0.009 0.000 1.091 130 Y CA 0.478 58.583 58.100 0.008 0.000 1.276 130 Y CB 0.857 39.330 38.460 0.022 0.000 1.170 130 Y HN -0.177 nan 8.280 nan 0.000 0.517 131 T N -1.474 113.031 114.554 -0.081 0.000 2.639 131 T HA 0.571 4.921 4.350 -0.000 0.000 0.156 131 T C -0.142 174.509 174.700 -0.082 0.000 0.817 131 T CA 0.108 62.115 62.100 -0.155 0.000 0.914 131 T CB 0.561 69.361 68.868 -0.113 0.000 2.461 131 T HN 0.131 nan 8.240 nan 0.000 0.367 132 G N 0.668 109.437 108.800 -0.051 0.000 2.078 132 G HA2 0.544 4.504 3.960 -0.000 0.000 0.297 132 G HA3 0.544 4.504 3.960 -0.000 0.000 0.297 132 G C -0.370 174.516 174.900 -0.023 0.000 1.370 132 G CA -0.807 44.272 45.100 -0.035 0.000 1.222 132 G HN 0.653 nan 8.290 nan 0.000 0.586 140 E N 0.598 120.785 120.200 -0.022 0.000 2.562 140 E HA 0.172 4.522 4.350 -0.000 0.000 0.214 140 E C 0.661 177.230 176.600 -0.052 0.000 0.979 140 E CA 0.564 56.940 56.400 -0.040 0.000 1.002 140 E CB 0.797 30.468 29.700 -0.048 0.000 1.048 140 E HN 0.906 nan 8.360 nan 0.000 0.488 141 G N 1.772 110.548 108.800 -0.040 0.000 2.546 141 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.346 141 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.346 141 G C 1.236 176.078 174.900 -0.097 0.000 1.334 141 G CA 1.113 46.185 45.100 -0.046 0.000 0.925 141 G HN 0.370 nan 8.290 nan 0.000 0.537 142 A N -1.159 121.611 122.820 -0.083 0.000 1.892 142 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 142 A C 2.599 180.148 177.584 -0.058 0.000 1.188 142 A CA 2.810 54.775 52.037 -0.119 0.000 0.631 142 A CB -0.417 18.631 19.000 0.079 0.000 0.822 142 A HN 0.809 nan 8.150 nan 0.000 0.447 143 I N -0.147 120.418 120.570 -0.008 0.000 2.113 143 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 143 I C 2.722 178.827 176.117 -0.019 0.000 1.064 143 I CA 1.959 63.259 61.300 0.000 0.000 1.320 143 I CB -2.028 35.935 38.000 -0.061 0.000 1.028 143 I HN 0.387 nan 8.210 nan 0.000 0.406 144 G N 0.886 109.650 108.800 -0.059 0.000 2.422 144 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 144 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 144 G C 1.820 176.679 174.900 -0.067 0.000 1.146 144 G CA 1.457 46.523 45.100 -0.058 0.000 0.769 144 G HN 0.420 nan 8.290 nan 0.000 0.547 145 V N -2.451 117.375 119.914 -0.147 0.000 2.346 145 V HA 0.167 4.287 4.120 -0.000 0.000 0.244 145 V C 2.418 178.455 176.094 -0.095 0.000 1.037 145 V CA 1.303 63.485 62.300 -0.196 0.000 1.029 145 V CB -0.891 30.702 31.823 -0.382 0.000 0.663 145 V HN 0.290 nan 8.190 nan 0.000 0.454 146 F N 2.231 122.211 119.950 0.050 0.000 2.661 146 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 146 F C 2.321 178.135 175.800 0.024 0.000 1.137 146 F CA 1.005 59.031 58.000 0.043 0.000 1.454 146 F CB -0.115 38.904 39.000 0.032 0.000 1.103 146 F HN 0.399 nan 8.300 nan 0.000 0.577 147 T N -2.496 112.156 114.554 0.164 0.000 3.134 147 T HA 0.514 4.864 4.350 -0.000 0.000 0.260 147 T C 1.009 175.745 174.700 0.060 0.000 1.027 147 T CA 0.197 62.354 62.100 0.094 0.000 0.913 147 T CB 0.188 69.089 68.868 0.056 0.000 1.046 147 T HN 0.233 nan 8.240 nan 0.000 0.553 148 A N 0.495 123.353 122.820 0.064 0.000 2.745 148 A HA 0.116 4.436 4.320 -0.000 0.000 0.296 148 A C 1.826 179.418 177.584 0.013 0.000 1.500 148 A CA 0.927 52.986 52.037 0.036 0.000 0.766 148 A CB -2.324 16.700 19.000 0.040 0.000 1.030 148 A HN 2.190 nan 8.150 nan 0.000 0.489 149 G N -1.714 107.087 108.800 0.002 0.000 2.168 149 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.263 149 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.263 149 G C 0.812 175.707 174.900 -0.009 0.000 0.977 149 G CA 1.177 46.271 45.100 -0.011 0.000 0.659 149 G HN 0.876 nan 8.290 nan 0.000 0.533 150 K N -1.252 119.148 120.400 -0.001 0.000 2.217 150 K HA 0.255 4.574 4.320 -0.000 0.000 0.202 150 K C 0.812 177.405 176.600 -0.010 0.000 1.051 150 K CA 0.624 56.909 56.287 -0.003 0.000 0.952 150 K CB 0.092 32.596 32.500 0.006 0.000 0.736 150 K HN 0.502 nan 8.250 nan 0.000 0.453 151 L N 0.362 121.577 121.223 -0.014 0.000 2.422 151 L HA 0.253 4.592 4.340 -0.000 0.000 0.264 151 L C -0.358 176.484 176.870 -0.046 0.000 0.984 151 L CA -0.321 54.503 54.840 -0.028 0.000 0.819 151 L CB 2.132 44.179 42.059 -0.021 0.000 1.330 151 L HN 0.100 nan 8.230 nan 0.000 0.410 152 T N -0.259 114.254 114.554 -0.067 0.000 2.949 152 T HA 0.527 4.876 4.350 -0.000 0.000 0.287 152 T C 1.101 175.699 174.700 -0.170 0.000 1.034 152 T CA -0.663 61.382 62.100 -0.092 0.000 1.018 152 T CB 1.416 70.242 68.868 -0.072 0.000 1.135 152 T HN 0.606 nan 8.240 nan 0.000 0.532 153 R N 0.255 120.624 120.500 -0.218 0.000 2.073 153 R HA -0.022 4.317 4.340 -0.000 0.000 0.234 153 R C 2.760 178.713 176.300 -0.578 0.000 1.134 153 R CA 1.403 57.212 56.100 -0.485 0.000 0.952 153 R CB -1.009 29.100 30.300 -0.318 0.000 0.850 153 R HN 0.800 nan 8.270 nan 0.000 0.433 154 A N 0.598 123.302 122.820 -0.194 0.000 1.908 154 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 154 A C 2.230 179.808 177.584 -0.010 0.000 1.181 154 A CA 1.983 54.008 52.037 -0.019 0.000 0.627 154 A CB -0.686 18.326 19.000 0.020 0.000 0.818 154 A HN 0.338 nan 8.150 nan 0.000 0.445 155 S N -0.834 114.828 115.700 -0.063 0.000 2.382 155 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 155 S C 1.864 176.470 174.600 0.010 0.000 1.027 155 S CA 1.649 59.836 58.200 -0.023 0.000 0.991 155 S CB -0.409 62.763 63.200 -0.047 0.000 0.823 155 S HN 0.294 nan 8.310 nan 0.000 0.469 156 V N 0.774 120.627 119.914 -0.101 0.000 2.453 156 V HA -0.049 4.070 4.120 -0.000 0.000 0.247 156 V C 2.117 178.227 176.094 0.027 0.000 1.048 156 V CA 1.424 63.674 62.300 -0.083 0.000 1.049 156 V CB -0.864 30.851 31.823 -0.180 0.000 0.672 156 V HN 0.524 nan 8.190 nan 0.000 0.457 157 Y N -0.117 120.219 120.300 0.060 0.000 2.242 157 Y HA -0.165 4.384 4.550 -0.001 0.000 0.291 157 Y C 2.613 178.544 175.900 0.052 0.000 1.137 157 Y CA 1.155 59.286 58.100 0.053 0.000 1.181 157 Y CB -1.230 37.266 38.460 0.060 0.000 0.989 157 Y HN 0.401 nan 8.280 nan 0.000 0.527 158 H N 0.703 119.861 119.070 0.146 0.000 2.319 158 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 158 H C 1.593 176.945 175.328 0.040 0.000 1.092 158 H CA 2.147 58.241 56.048 0.076 0.000 1.302 158 H CB 0.072 29.856 29.762 0.037 0.000 1.373 158 H HN 0.430 nan 8.280 nan 0.000 0.497 159 Q N -0.139 119.617 119.800 -0.072 0.000 2.119 159 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 159 Q C 2.520 178.447 176.000 -0.121 0.000 0.972 159 Q CA 1.020 56.745 55.803 -0.129 0.000 0.847 159 Q CB -0.022 28.716 28.738 -0.000 0.000 0.903 159 Q HN 0.546 nan 8.270 nan 0.000 0.433 160 A N 0.271 123.065 122.820 -0.043 0.000 1.930 160 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 160 A C 2.267 179.829 177.584 -0.037 0.000 1.175 160 A CA 1.014 53.034 52.037 -0.028 0.000 0.627 160 A CB -0.374 18.644 19.000 0.029 0.000 0.815 160 A HN 0.194 nan 8.150 nan 0.000 0.443 161 V N 0.475 120.358 119.914 -0.051 0.000 2.453 161 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 161 V C 2.399 178.398 176.094 -0.159 0.000 1.048 161 V CA 1.345 63.611 62.300 -0.057 0.000 1.049 161 V CB -0.645 31.167 31.823 -0.019 0.000 0.672 161 V HN 0.486 nan 8.190 nan 0.000 0.457 162 I N 0.005 120.423 120.570 -0.254 0.000 2.163 162 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 162 I C 2.381 178.409 176.117 -0.148 0.000 1.085 162 I CA 1.973 63.114 61.300 -0.265 0.000 1.347 162 I CB -0.830 36.986 38.000 -0.308 0.000 1.044 162 I HN 0.299 nan 8.210 nan 0.000 0.408 163 L N 0.549 121.709 121.223 -0.104 0.000 2.093 163 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 163 L C 2.656 179.506 176.870 -0.032 0.000 1.085 163 L CA 1.259 56.066 54.840 -0.055 0.000 0.755 163 L CB -0.660 41.370 42.059 -0.048 0.000 0.904 163 L HN 0.173 nan 8.230 nan 0.000 0.435 164 A N -0.741 122.075 122.820 -0.006 0.000 2.119 164 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 164 A C 2.048 179.697 177.584 0.108 0.000 1.153 164 A CA 0.908 52.985 52.037 0.067 0.000 0.692 164 A CB -0.324 18.751 19.000 0.125 0.000 0.799 164 A HN 0.271 nan 8.150 nan 0.000 0.458 165 L N -0.357 120.884 121.223 0.030 0.000 2.492 165 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 165 L C 2.372 179.330 176.870 0.146 0.000 1.132 165 L CA 1.331 56.228 54.840 0.096 0.000 0.850 165 L CB -0.855 41.055 42.059 -0.250 0.000 0.966 165 L HN 0.318 nan 8.230 nan 0.000 0.454 166 S N 0.848 116.502 115.700 -0.077 0.000 2.378 166 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 166 S C -0.395 173.740 174.600 -0.776 0.000 1.052 166 S CA 2.101 60.078 58.200 -0.372 0.000 1.084 166 S CB -1.258 61.699 63.200 -0.404 0.000 0.950 166 S HN 0.361 nan 8.310 nan 0.000 0.440 167 P HA -0.038 nan 4.420 nan 0.000 0.219 167 P C 0.852 177.852 177.300 -0.500 0.000 1.146 167 P CA 0.944 63.470 63.100 -0.956 0.000 0.808 167 P CB -0.141 31.086 31.700 -0.789 0.000 0.779 168 F N -1.563 118.368 119.950 -0.031 0.000 2.325 168 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 168 F C 1.985 177.962 175.800 0.295 0.000 1.090 168 F CA 1.220 59.350 58.000 0.216 0.000 1.392 168 F CB -1.076 38.199 39.000 0.458 0.000 1.053 168 F HN 0.228 nan 8.300 nan 0.000 0.521 169 H N -3.818 115.395 119.070 0.239 0.000 2.784 169 H HA 0.368 4.924 4.556 -0.000 0.000 0.273 169 H C -0.555 174.850 175.328 0.130 0.000 1.112 169 H CA -0.432 55.736 56.048 0.200 0.000 1.162 169 H CB -0.356 29.457 29.762 0.086 0.000 1.586 169 H HN -0.104 nan 8.280 nan 0.000 0.548 170 N N 1.353 119.970 118.700 -0.139 0.000 2.626 170 N HA 0.251 4.990 4.740 -0.000 0.000 0.249 170 N C 0.498 176.080 175.510 0.121 0.000 1.021 170 N CA 0.379 53.422 53.050 -0.013 0.000 0.886 170 N CB 1.838 40.354 38.487 0.048 0.000 1.149 170 N HN 0.402 nan 8.380 nan 0.000 0.517 171 A N 1.661 124.531 122.820 0.085 0.000 1.997 171 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 171 A C 1.976 179.593 177.584 0.055 0.000 1.172 171 A CA 1.493 53.573 52.037 0.072 0.000 0.645 171 A CB -0.391 18.640 19.000 0.053 0.000 0.813 171 A HN 0.451 nan 8.150 nan 0.000 0.454 172 V N -1.325 118.602 119.914 0.022 0.000 3.026 172 V HA -0.117 4.003 4.120 -0.000 0.000 0.265 172 V C 0.822 176.847 176.094 -0.116 0.000 1.121 172 V CA 0.795 63.056 62.300 -0.065 0.000 1.142 172 V CB -0.926 30.816 31.823 -0.135 0.000 0.730 172 V HN 0.513 nan 8.190 nan 0.000 0.503 173 Y N 0.073 120.333 120.300 -0.066 0.000 2.298 173 Y HA 0.391 4.940 4.550 -0.000 0.000 0.329 173 Y C 1.177 177.037 175.900 -0.067 0.000 1.293 173 Y CA 0.170 58.225 58.100 -0.075 0.000 1.388 173 Y CB 0.918 39.311 38.460 -0.112 0.000 1.309 173 Y HN 0.027 nan 8.280 nan 0.000 0.544 174 S N 0.000 115.766 115.700 0.110 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.226 58.200 0.043 0.000 1.107 174 S CB 0.000 63.214 63.200 0.023 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517