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 3ohp_1_B DATA FIRST_RESID 2 DATA SEQUENCE KHTVEVMISE QEVAQRIREL GQQITEHYQG SSDLVLVGLL RGSFVFMADL DATA SEQUENCE ARQIHLTHQV DFMTASSXXX XXXXXRDVRI LKDLDDDIKG KDVLLVEDII DATA SEQUENCE DTGNTLNKVK EILALREPKS IRICTLLDKP TRREVDVEVN WVGFEIPDEF DATA SEQUENCE VVGVGIDYAQ KYRHLPYIGK VVPLA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.628 176.600 0.046 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 3 H N -1.393 117.672 119.070 -0.008 0.000 3.037 3 H HA 0.714 5.412 4.556 0.237 0.000 0.355 3 H C -1.048 174.260 175.328 -0.033 0.000 1.263 3 H CA -0.369 55.651 56.048 -0.047 0.000 1.129 3 H CB 1.777 31.472 29.762 -0.111 0.000 1.861 3 H HN 0.193 nan 8.280 nan 0.000 0.546 4 T N 0.582 115.217 114.554 0.135 0.000 2.883 4 T HA 0.644 5.136 4.350 0.237 0.000 0.284 4 T C -1.243 173.491 174.700 0.055 0.000 1.041 4 T CA -0.633 61.527 62.100 0.100 0.000 1.007 4 T CB 1.307 70.184 68.868 0.016 0.000 1.220 4 T HN 0.512 nan 8.240 nan 0.000 0.552 5 V N 2.572 122.471 119.914 -0.024 0.000 2.444 5 V HA 0.486 4.748 4.120 0.237 0.000 0.294 5 V C -0.388 175.682 176.094 -0.039 0.000 1.022 5 V CA -0.759 61.477 62.300 -0.105 0.000 0.850 5 V CB 1.564 33.231 31.823 -0.260 0.000 0.992 5 V HN 0.864 nan 8.190 nan 0.000 0.426 6 E N 2.657 122.833 120.200 -0.041 0.000 2.204 6 E HA 0.491 4.984 4.350 0.237 0.000 0.276 6 E C -0.857 175.713 176.600 -0.049 0.000 0.974 6 E CA -0.833 55.535 56.400 -0.054 0.000 0.815 6 E CB 2.434 32.101 29.700 -0.055 0.000 1.119 6 E HN 0.487 nan 8.360 nan 0.000 0.393 7 V N 3.898 123.704 119.914 -0.179 0.000 2.540 7 V HA -0.072 4.190 4.120 0.237 0.000 0.297 7 V C 0.861 176.884 176.094 -0.118 0.000 1.024 7 V CA 0.789 62.938 62.300 -0.251 0.000 1.105 7 V CB 0.499 32.038 31.823 -0.474 0.000 0.938 7 V HN 0.863 nan 8.190 nan 0.000 0.482 8 M N 4.535 124.097 119.600 -0.063 0.000 2.838 8 M HA 0.418 5.041 4.480 0.237 0.000 0.251 8 M C 0.058 176.285 176.300 -0.121 0.000 1.393 8 M CA 0.997 56.249 55.300 -0.080 0.000 1.196 8 M CB 0.749 33.309 32.600 -0.067 0.000 1.276 8 M HN 0.482 nan 8.290 nan 0.000 0.541 9 I N 1.129 121.614 120.570 -0.140 0.000 2.468 9 I HA 0.214 4.526 4.170 0.237 0.000 0.285 9 I C -0.032 176.009 176.117 -0.127 0.000 1.039 9 I CA -0.831 60.329 61.300 -0.234 0.000 1.074 9 I CB 1.965 39.647 38.000 -0.529 0.000 1.228 9 I HN 0.151 nan 8.210 nan 0.000 0.436 10 S N 3.572 119.217 115.700 -0.091 0.000 2.593 10 S HA 0.090 4.702 4.470 0.237 0.000 0.269 10 S C 1.150 175.765 174.600 0.025 0.000 1.334 10 S CA -0.204 57.973 58.200 -0.037 0.000 1.015 10 S CB 1.534 64.707 63.200 -0.046 0.000 0.912 10 S HN 0.825 nan 8.310 nan 0.000 0.541 11 E N 1.063 121.310 120.200 0.078 0.000 2.070 11 E HA -0.320 4.172 4.350 0.237 0.000 0.197 11 E C 1.819 178.462 176.600 0.071 0.000 1.004 11 E CA 1.934 58.389 56.400 0.092 0.000 0.805 11 E CB -0.289 29.476 29.700 0.108 0.000 0.744 11 E HN 0.828 nan 8.360 nan 0.000 0.451 12 Q N 0.544 120.378 119.800 0.056 0.000 2.079 12 Q HA -0.133 4.349 4.340 0.237 0.000 0.200 12 Q C 2.035 178.085 176.000 0.084 0.000 0.974 12 Q CA 1.738 57.577 55.803 0.061 0.000 0.840 12 Q CB -0.068 28.697 28.738 0.044 0.000 0.898 12 Q HN 0.391 nan 8.270 nan 0.000 0.430 13 E N 0.054 120.303 120.200 0.081 0.000 2.058 13 E HA -0.190 4.303 4.350 0.237 0.000 0.194 13 E C 2.046 178.805 176.600 0.265 0.000 0.997 13 E CA 1.531 58.019 56.400 0.146 0.000 0.801 13 E CB -0.165 29.590 29.700 0.091 0.000 0.746 13 E HN 0.136 nan 8.360 nan 0.000 0.450 14 V N 1.529 121.552 119.914 0.181 0.000 2.261 14 V HA -0.307 3.955 4.120 0.237 0.000 0.246 14 V C 2.403 178.634 176.094 0.229 0.000 1.047 14 V CA 1.946 64.400 62.300 0.257 0.000 1.015 14 V CB -0.856 31.034 31.823 0.112 0.000 0.642 14 V HN 0.346 nan 8.190 nan 0.000 0.446 15 A N -0.463 122.446 122.820 0.149 0.000 1.892 15 A HA -0.349 4.114 4.320 0.237 0.000 0.218 15 A C 2.182 179.835 177.584 0.114 0.000 1.188 15 A CA 2.483 54.592 52.037 0.120 0.000 0.631 15 A CB -0.637 18.416 19.000 0.089 0.000 0.822 15 A HN 0.562 nan 8.150 nan 0.000 0.447 16 Q N -0.392 119.478 119.800 0.116 0.000 2.050 16 Q HA -0.187 4.295 4.340 0.237 0.000 0.202 16 Q C 2.165 178.212 176.000 0.078 0.000 0.980 16 Q CA 2.232 58.089 55.803 0.091 0.000 0.840 16 Q CB -0.324 28.466 28.738 0.086 0.000 0.898 16 Q HN 0.504 nan 8.270 nan 0.000 0.424 17 R N 0.063 120.624 120.500 0.102 0.000 2.081 17 R HA 0.011 4.493 4.340 0.237 0.000 0.235 17 R C 2.118 178.432 176.300 0.023 0.000 1.131 17 R CA 1.633 57.725 56.100 -0.013 0.000 0.960 17 R CB -0.681 29.482 30.300 -0.229 0.000 0.856 17 R HN 0.482 nan 8.270 nan 0.000 0.436 18 I N -0.182 120.456 120.570 0.114 0.000 2.286 18 I HA -0.252 4.061 4.170 0.237 0.000 0.248 18 I C 2.542 178.689 176.117 0.050 0.000 1.115 18 I CA 1.349 62.734 61.300 0.141 0.000 1.392 18 I CB -0.305 37.815 38.000 0.200 0.000 1.065 18 I HN 0.217 nan 8.210 nan 0.000 0.418 19 R N 1.166 121.695 120.500 0.048 0.000 2.096 19 R HA -0.195 4.287 4.340 0.237 0.000 0.235 19 R C 2.094 178.401 176.300 0.012 0.000 1.127 19 R CA 1.585 57.704 56.100 0.031 0.000 0.968 19 R CB -0.029 30.303 30.300 0.052 0.000 0.861 19 R HN 0.379 nan 8.270 nan 0.000 0.440 20 E N 0.216 120.422 120.200 0.010 0.000 2.047 20 E HA -0.181 4.311 4.350 0.237 0.000 0.191 20 E C 2.037 178.623 176.600 -0.023 0.000 0.987 20 E CA 1.376 57.776 56.400 0.000 0.000 0.799 20 E CB -0.060 29.638 29.700 -0.004 0.000 0.752 20 E HN 0.335 nan 8.360 nan 0.000 0.449 21 L N 0.227 121.428 121.223 -0.038 0.000 2.046 21 L HA -0.131 4.352 4.340 0.237 0.000 0.208 21 L C 2.596 179.323 176.870 -0.239 0.000 1.077 21 L CA 1.296 56.072 54.840 -0.106 0.000 0.747 21 L CB -0.805 41.238 42.059 -0.027 0.000 0.896 21 L HN 0.273 nan 8.230 nan 0.000 0.432 22 G N -0.841 107.851 108.800 -0.180 0.000 2.422 22 G HA2 -0.321 3.781 3.960 0.237 0.000 0.218 22 G HA3 -0.321 3.781 3.960 0.237 0.000 0.218 22 G C 1.506 176.295 174.900 -0.184 0.000 1.146 22 G CA 0.759 45.717 45.100 -0.236 0.000 0.769 22 G HN 0.387 nan 8.290 nan 0.000 0.547 23 Q N -0.139 119.611 119.800 -0.085 0.000 2.050 23 Q HA -0.154 4.328 4.340 0.237 0.000 0.202 23 Q C 2.622 178.604 176.000 -0.031 0.000 0.980 23 Q CA 1.748 57.542 55.803 -0.015 0.000 0.840 23 Q CB -0.172 28.582 28.738 0.026 0.000 0.898 23 Q HN 0.623 nan 8.270 nan 0.000 0.424 24 Q N -0.061 119.707 119.800 -0.054 0.000 2.084 24 Q HA -0.137 4.345 4.340 0.237 0.000 0.202 24 Q C 2.137 178.085 176.000 -0.086 0.000 0.978 24 Q CA 1.474 57.284 55.803 0.011 0.000 0.844 24 Q CB -0.079 28.736 28.738 0.128 0.000 0.898 24 Q HN 0.473 nan 8.270 nan 0.000 0.426 25 I N 0.398 120.713 120.570 -0.425 0.000 2.286 25 I HA -0.264 4.048 4.170 0.237 0.000 0.248 25 I C 2.135 178.187 176.117 -0.107 0.000 1.115 25 I CA 1.124 62.090 61.300 -0.557 0.000 1.392 25 I CB -0.306 37.219 38.000 -0.792 0.000 1.065 25 I HN 0.210 nan 8.210 nan 0.000 0.418 26 T N -0.196 114.306 114.554 -0.088 0.000 2.708 26 T HA -0.219 4.273 4.350 0.237 0.000 0.266 26 T C 1.790 176.528 174.700 0.063 0.000 1.037 26 T CA 1.686 63.790 62.100 0.007 0.000 1.146 26 T CB -0.209 68.670 68.868 0.018 0.000 0.865 26 T HN 0.308 nan 8.240 nan 0.000 0.435 27 E N 1.051 121.285 120.200 0.056 0.000 2.051 27 E HA -0.211 4.281 4.350 0.237 0.000 0.192 27 E C 2.036 178.674 176.600 0.063 0.000 0.991 27 E CA 1.472 57.910 56.400 0.063 0.000 0.799 27 E CB -0.539 29.202 29.700 0.068 0.000 0.748 27 E HN 0.605 nan 8.360 nan 0.000 0.449 28 H N -1.011 118.050 119.070 -0.016 0.000 2.352 28 H HA -0.173 4.525 4.556 0.237 0.000 0.299 28 H C 0.807 176.003 175.328 -0.220 0.000 1.097 28 H CA 1.856 57.842 56.048 -0.103 0.000 1.311 28 H CB -0.101 29.632 29.762 -0.048 0.000 1.377 28 H HN 0.351 nan 8.280 nan 0.000 0.504 29 Y N 0.877 121.266 120.300 0.148 0.000 2.493 29 Y HA 0.106 4.803 4.550 0.245 0.000 0.275 29 Y C 0.828 176.738 175.900 0.017 0.000 1.183 29 Y CA -0.427 57.720 58.100 0.077 0.000 1.258 29 Y CB 0.248 38.755 38.460 0.078 0.000 1.108 29 Y HN 0.139 nan 8.280 nan 0.000 0.521 30 Q N 0.712 120.571 119.800 0.098 0.000 2.304 30 Q HA 0.215 4.698 4.340 0.237 0.000 0.301 30 Q C 1.365 177.395 176.000 0.051 0.000 1.063 30 Q CA 1.479 57.321 55.803 0.066 0.000 0.947 30 Q CB 0.455 29.213 28.738 0.035 0.000 1.201 30 Q HN 0.649 nan 8.270 nan 0.000 0.389 31 G N 2.319 111.149 108.800 0.051 0.000 2.212 31 G HA2 -0.313 3.789 3.960 0.237 0.000 0.266 31 G HA3 -0.313 3.789 3.960 0.237 0.000 0.266 31 G C 0.233 175.164 174.900 0.051 0.000 0.978 31 G CA 0.500 45.624 45.100 0.039 0.000 0.632 31 G HN 0.890 nan 8.290 nan 0.000 0.537 32 S N 0.654 116.405 115.700 0.084 0.000 2.510 32 S HA 0.521 5.133 4.470 0.237 0.000 0.279 32 S C 1.810 176.446 174.600 0.060 0.000 1.284 32 S CA 0.758 59.014 58.200 0.095 0.000 1.059 32 S CB 0.868 64.174 63.200 0.176 0.000 0.901 32 S HN 1.008 nan 8.310 nan 0.000 0.491 33 S N 3.534 119.260 115.700 0.043 0.000 2.406 33 S HA 0.015 4.627 4.470 0.237 0.000 0.228 33 S C -0.204 174.406 174.600 0.017 0.000 1.020 33 S CA 0.505 58.721 58.200 0.027 0.000 0.965 33 S CB -0.367 62.845 63.200 0.021 0.000 0.798 33 S HN 0.837 nan 8.310 nan 0.000 0.488 34 D N 1.147 121.554 120.400 0.012 0.000 2.400 34 D HA 0.463 5.246 4.640 0.237 0.000 0.272 34 D C -1.266 175.007 176.300 -0.046 0.000 1.220 34 D CA -0.396 53.599 54.000 -0.009 0.000 0.897 34 D CB 0.996 41.793 40.800 -0.005 0.000 1.134 34 D HN 0.093 nan 8.370 nan 0.000 0.507 35 L N 1.983 123.157 121.223 -0.083 0.000 2.349 35 L HA 0.590 5.072 4.340 0.237 0.000 0.275 35 L C -1.004 175.789 176.870 -0.128 0.000 1.115 35 L CA -0.469 54.244 54.840 -0.211 0.000 0.820 35 L CB 1.394 43.251 42.059 -0.337 0.000 1.135 35 L HN 0.185 nan 8.230 nan 0.000 0.445 36 V N 6.841 126.658 119.914 -0.162 0.000 2.525 36 V HA 0.457 4.720 4.120 0.237 0.000 0.299 36 V C -0.660 175.339 176.094 -0.160 0.000 1.034 36 V CA -0.692 61.541 62.300 -0.113 0.000 0.863 36 V CB 1.793 33.567 31.823 -0.082 0.000 0.999 36 V HN 0.666 nan 8.190 nan 0.000 0.423 37 L N 6.994 128.126 121.223 -0.151 0.000 2.305 37 L HA 0.593 5.076 4.340 0.237 0.000 0.281 37 L C -0.575 176.163 176.870 -0.220 0.000 1.085 37 L CA -0.625 54.099 54.840 -0.194 0.000 0.813 37 L CB 1.535 43.468 42.059 -0.210 0.000 1.157 37 L HN 0.366 nan 8.230 nan 0.000 0.436 38 V N 2.415 122.221 119.914 -0.180 0.000 2.376 38 V HA 0.506 4.768 4.120 0.237 0.000 0.287 38 V C 0.559 176.580 176.094 -0.122 0.000 1.015 38 V CA -0.502 61.689 62.300 -0.183 0.000 0.834 38 V CB 1.585 33.358 31.823 -0.082 0.000 1.001 38 V HN 0.911 nan 8.190 nan 0.000 0.428 39 G N 4.131 112.819 108.800 -0.187 0.000 2.389 39 G HA2 0.635 4.738 3.960 0.237 0.000 0.317 39 G HA3 0.635 4.738 3.960 0.237 0.000 0.317 39 G C -1.076 173.999 174.900 0.292 0.000 1.137 39 G CA -0.606 44.572 45.100 0.129 0.000 0.870 39 G HN 0.488 nan 8.290 nan 0.000 0.496 40 L N 2.161 123.534 121.223 0.250 0.000 2.265 40 L HA 0.299 4.781 4.340 0.237 0.000 0.288 40 L C 0.261 177.266 176.870 0.224 0.000 1.058 40 L CA -0.487 54.480 54.840 0.212 0.000 0.809 40 L CB 1.252 43.398 42.059 0.146 0.000 1.179 40 L HN 0.180 nan 8.230 nan 0.000 0.429 41 L N 3.652 124.984 121.223 0.182 0.000 2.439 41 L HA 0.302 4.784 4.340 0.237 0.000 0.261 41 L C 1.533 178.449 176.870 0.076 0.000 1.153 41 L CA 0.204 55.101 54.840 0.096 0.000 0.808 41 L CB 0.819 42.865 42.059 -0.021 0.000 1.126 41 L HN 0.689 nan 8.230 nan 0.000 0.460 42 R N 1.083 121.623 120.500 0.065 0.000 2.210 42 R HA 0.018 4.500 4.340 0.237 0.000 0.203 42 R C 1.927 178.365 176.300 0.231 0.000 1.010 42 R CA 0.739 56.884 56.100 0.075 0.000 1.008 42 R CB -0.069 30.246 30.300 0.025 0.000 0.923 42 R HN 0.941 nan 8.270 nan 0.000 0.469 43 G N 0.798 109.711 108.800 0.188 0.000 2.475 43 G HA2 -0.309 3.793 3.960 0.237 0.000 0.220 43 G HA3 -0.309 3.793 3.960 0.237 0.000 0.220 43 G C 1.363 176.395 174.900 0.220 0.000 1.125 43 G CA 1.300 46.514 45.100 0.191 0.000 0.755 43 G HN 0.443 nan 8.290 nan 0.000 0.565 44 S N 0.343 116.206 115.700 0.273 0.000 2.575 44 S HA 0.132 4.744 4.470 0.237 0.000 0.215 44 S C 1.910 176.709 174.600 0.332 0.000 0.966 44 S CA 0.535 58.917 58.200 0.303 0.000 0.911 44 S CB -0.480 62.910 63.200 0.317 0.000 0.780 44 S HN 0.570 nan 8.310 nan 0.000 0.514 45 F N 1.310 121.367 119.950 0.179 0.000 2.186 45 F HA 0.133 4.771 4.527 0.184 0.000 0.299 45 F C 1.724 177.618 175.800 0.157 0.000 1.090 45 F CA 0.554 58.651 58.000 0.162 0.000 1.307 45 F CB -0.687 38.291 39.000 -0.037 0.000 1.019 45 F HN 0.085 nan 8.300 nan 0.000 0.489 46 V N 0.579 120.038 119.914 -0.758 0.000 2.323 46 V HA -0.227 4.035 4.120 0.237 0.000 0.244 46 V C 2.316 178.370 176.094 -0.068 0.000 1.041 46 V CA 1.885 63.863 62.300 -0.537 0.000 1.025 46 V CB -1.049 30.428 31.823 -0.576 0.000 0.656 46 V HN 0.463 nan 8.190 nan 0.000 0.451 47 F N 0.865 120.741 119.950 -0.125 0.000 2.091 47 F HA -0.281 4.399 4.527 0.256 0.000 0.299 47 F C 2.343 178.145 175.800 0.004 0.000 1.103 47 F CA 2.393 60.374 58.000 -0.030 0.000 1.228 47 F CB -0.572 38.432 39.000 0.006 0.000 0.984 47 F HN 0.179 nan 8.300 nan 0.000 0.477 48 M N 0.806 120.377 119.600 -0.049 0.000 2.082 48 M HA -0.131 4.491 4.480 0.237 0.000 0.258 48 M C 2.237 178.495 176.300 -0.070 0.000 1.069 48 M CA 2.392 57.617 55.300 -0.125 0.000 1.102 48 M CB -0.950 31.724 32.600 0.123 0.000 1.336 48 M HN 0.164 nan 8.290 nan 0.000 0.404 49 A N -0.204 122.632 122.820 0.028 0.000 1.877 49 A HA -0.186 4.276 4.320 0.237 0.000 0.216 49 A C 1.872 179.450 177.584 -0.009 0.000 1.186 49 A CA 2.211 54.273 52.037 0.042 0.000 0.620 49 A CB -1.188 17.856 19.000 0.074 0.000 0.822 49 A HN 0.607 nan 8.150 nan 0.000 0.443 50 D N -0.569 119.819 120.400 -0.020 0.000 2.117 50 D HA -0.106 4.676 4.640 0.237 0.000 0.198 50 D C 1.842 178.098 176.300 -0.073 0.000 0.982 50 D CA 1.198 55.192 54.000 -0.010 0.000 0.828 50 D CB -0.428 40.403 40.800 0.052 0.000 0.967 50 D HN 0.332 nan 8.370 nan 0.000 0.464 51 L N 0.869 121.972 121.223 -0.201 0.000 2.027 51 L HA -0.022 4.460 4.340 0.237 0.000 0.206 51 L C 2.097 178.823 176.870 -0.240 0.000 1.074 51 L CA 1.731 56.386 54.840 -0.309 0.000 0.745 51 L CB -0.807 40.839 42.059 -0.687 0.000 0.898 51 L HN -0.012 nan 8.230 nan 0.000 0.433 52 A N -0.561 122.158 122.820 -0.168 0.000 1.978 52 A HA -0.227 4.236 4.320 0.237 0.000 0.220 52 A C 2.391 179.972 177.584 -0.005 0.000 1.170 52 A CA 1.763 53.793 52.037 -0.012 0.000 0.636 52 A CB -0.607 18.464 19.000 0.119 0.000 0.810 52 A HN 0.513 nan 8.150 nan 0.000 0.448 53 R N -0.840 119.633 120.500 -0.045 0.000 2.280 53 R HA -0.003 4.480 4.340 0.237 0.000 0.207 53 R C 1.063 177.304 176.300 -0.098 0.000 1.043 53 R CA 0.805 56.883 56.100 -0.035 0.000 1.006 53 R CB 0.061 30.361 30.300 0.000 0.000 0.885 53 R HN 0.507 nan 8.270 nan 0.000 0.467 54 Q N -0.132 119.558 119.800 -0.184 0.000 2.219 54 Q HA 0.213 4.695 4.340 0.237 0.000 0.209 54 Q C -0.077 175.569 176.000 -0.589 0.000 0.854 54 Q CA 0.240 55.870 55.803 -0.287 0.000 0.960 54 Q CB 1.004 29.667 28.738 -0.124 0.000 1.116 54 Q HN 0.295 nan 8.270 nan 0.000 0.500 55 I N 1.953 122.215 120.570 -0.514 0.000 2.312 55 I HA 0.132 4.444 4.170 0.237 0.000 0.290 55 I C 0.162 176.023 176.117 -0.428 0.000 1.008 55 I CA -0.463 60.566 61.300 -0.452 0.000 1.226 55 I CB 0.832 38.596 38.000 -0.394 0.000 1.371 55 I HN -0.001 nan 8.210 nan 0.000 0.468 56 H N 7.814 126.889 119.070 0.009 0.000 2.499 56 H HA 0.476 5.178 4.556 0.243 0.000 0.262 56 H C -0.627 174.726 175.328 0.041 0.000 1.363 56 H CA -0.076 55.990 56.048 0.030 0.000 1.072 56 H CB 0.080 29.851 29.762 0.014 0.000 1.602 56 H HN 0.374 nan 8.280 nan 0.000 0.526 57 L N 0.291 121.584 121.223 0.117 0.000 2.409 57 L HA 0.283 4.765 4.340 0.237 0.000 0.262 57 L C 0.434 177.400 176.870 0.159 0.000 0.992 57 L CA -0.888 54.020 54.840 0.113 0.000 0.817 57 L CB 2.352 44.458 42.059 0.079 0.000 1.350 57 L HN 0.018 nan 8.230 nan 0.000 0.411 58 T N 2.104 116.712 114.554 0.090 0.000 2.902 58 T HA 0.239 4.731 4.350 0.237 0.000 0.301 58 T C -0.435 174.314 174.700 0.082 0.000 1.012 58 T CA 0.143 62.266 62.100 0.038 0.000 1.151 58 T CB -0.366 68.507 68.868 0.008 0.000 0.946 58 T HN 0.633 nan 8.240 nan 0.000 0.542 59 H N 1.102 120.130 119.070 -0.070 0.000 2.960 59 H HA 0.475 5.170 4.556 0.231 0.000 0.323 59 H C -1.218 174.054 175.328 -0.094 0.000 1.326 59 H CA -1.132 54.857 56.048 -0.099 0.000 1.124 59 H CB 1.152 30.826 29.762 -0.147 0.000 1.853 59 H HN 0.469 nan 8.280 nan 0.000 0.536 60 Q N 0.571 120.366 119.800 -0.008 0.000 2.248 60 Q HA 0.626 5.109 4.340 0.237 0.000 0.263 60 Q C -0.804 175.172 176.000 -0.039 0.000 1.007 60 Q CA -1.338 54.423 55.803 -0.070 0.000 0.877 60 Q CB 3.127 31.832 28.738 -0.054 0.000 1.315 60 Q HN 0.357 nan 8.270 nan 0.000 0.454 61 V N 0.746 120.600 119.914 -0.100 0.000 2.656 61 V HA 0.491 4.754 4.120 0.237 0.000 0.307 61 V C -0.768 175.189 176.094 -0.228 0.000 1.051 61 V CA -0.637 61.555 62.300 -0.180 0.000 0.893 61 V CB 2.034 33.755 31.823 -0.170 0.000 0.999 61 V HN 0.747 nan 8.190 nan 0.000 0.426 62 D N 1.407 121.576 120.400 -0.386 0.000 2.626 62 D HA 0.669 5.451 4.640 0.237 0.000 0.278 62 D C -1.740 174.234 176.300 -0.544 0.000 1.211 62 D CA -0.216 53.620 54.000 -0.273 0.000 0.903 62 D CB 2.497 43.228 40.800 -0.115 0.000 1.408 62 D HN 0.265 nan 8.370 nan 0.000 0.454 63 F N -0.030 119.931 119.950 0.018 0.000 2.613 63 F HA 0.570 5.114 4.527 0.027 0.000 0.310 63 F C -0.051 175.761 175.800 0.021 0.000 1.085 63 F CA -0.728 57.287 58.000 0.026 0.000 0.945 63 F CB 2.003 41.020 39.000 0.027 0.000 1.298 63 F HN 0.012 nan 8.300 nan 0.000 0.455 64 M N 1.014 120.758 119.600 0.241 0.000 2.518 64 M HA 0.506 5.128 4.480 0.237 0.000 0.300 64 M C -1.316 175.061 176.300 0.128 0.000 1.175 64 M CA -0.637 54.747 55.300 0.140 0.000 0.890 64 M CB 2.775 35.432 32.600 0.095 0.000 1.710 64 M HN 0.481 nan 8.290 nan 0.000 0.453 65 T N 1.667 116.270 114.554 0.082 0.000 2.815 65 T HA 0.670 5.162 4.350 0.237 0.000 0.289 65 T C -0.549 174.180 174.700 0.048 0.000 1.000 65 T CA -0.600 61.536 62.100 0.060 0.000 0.958 65 T CB 1.273 70.161 68.868 0.033 0.000 0.944 65 T HN 0.704 nan 8.240 nan 0.000 0.442 66 A N 2.954 125.804 122.820 0.050 0.000 2.295 66 A HA 0.792 5.254 4.320 0.237 0.000 0.318 66 A C 0.670 178.273 177.584 0.033 0.000 1.134 66 A CA -0.795 51.267 52.037 0.041 0.000 0.827 66 A CB 0.511 19.538 19.000 0.045 0.000 1.136 66 A HN 0.858 nan 8.150 nan 0.000 0.493 67 S N 1.046 116.761 115.700 0.026 0.000 2.585 67 S HA 0.452 5.065 4.470 0.237 0.000 0.273 67 S C 0.541 175.155 174.600 0.023 0.000 1.339 67 S CA 0.191 58.403 58.200 0.021 0.000 1.028 67 S CB 0.943 64.153 63.200 0.017 0.000 0.906 67 S HN 1.504 nan 8.310 nan 0.000 0.528 78 D N 1.782 122.188 120.400 0.011 0.000 2.341 78 D HA 0.215 4.997 4.640 0.237 0.000 0.245 78 D C -0.569 175.739 176.300 0.013 0.000 1.106 78 D CA 0.091 54.098 54.000 0.011 0.000 0.905 78 D CB 1.378 42.184 40.800 0.010 0.000 1.202 78 D HN -0.137 nan 8.370 nan 0.000 0.426 79 V N 3.762 123.685 119.914 0.015 0.000 2.353 79 V HA 0.254 4.517 4.120 0.237 0.000 0.264 79 V C 0.688 176.793 176.094 0.018 0.000 1.049 79 V CA -0.259 62.052 62.300 0.018 0.000 0.896 79 V CB 0.140 31.976 31.823 0.021 0.000 1.025 79 V HN 0.300 nan 8.190 nan 0.000 0.475 80 R N 4.122 124.633 120.500 0.018 0.000 2.720 80 R HA 0.665 5.148 4.340 0.237 0.000 0.272 80 R C -0.817 175.495 176.300 0.020 0.000 0.991 80 R CA -0.890 55.220 56.100 0.017 0.000 1.010 80 R CB 2.220 32.528 30.300 0.014 0.000 1.141 80 R HN 0.553 nan 8.270 nan 0.000 0.494 81 I N 3.539 124.121 120.570 0.020 0.000 2.287 81 I HA 0.060 4.373 4.170 0.237 0.000 0.290 81 I C 1.132 177.261 176.117 0.020 0.000 1.069 81 I CA -0.021 61.293 61.300 0.023 0.000 1.237 81 I CB 0.847 38.862 38.000 0.024 0.000 1.418 81 I HN 0.496 nan 8.210 nan 0.000 0.481 82 L N 4.250 125.486 121.223 0.021 0.000 2.179 82 L HA 0.075 4.557 4.340 0.237 0.000 0.208 82 L C 0.821 177.700 176.870 0.016 0.000 1.096 82 L CA 0.935 55.784 54.840 0.015 0.000 0.779 82 L CB -0.327 41.739 42.059 0.012 0.000 0.922 82 L HN 0.431 nan 8.230 nan 0.000 0.443 83 K N 0.287 120.702 120.400 0.025 0.000 2.601 83 K HA 0.273 4.735 4.320 0.237 0.000 0.249 83 K C -1.302 175.323 176.600 0.042 0.000 0.966 83 K CA -0.462 55.842 56.287 0.029 0.000 0.827 83 K CB 1.242 33.758 32.500 0.028 0.000 1.178 83 K HN -0.213 nan 8.250 nan 0.000 0.437 84 D N 2.346 122.768 120.400 0.037 0.000 2.423 84 D HA 0.246 5.028 4.640 0.237 0.000 0.255 84 D C -0.086 176.243 176.300 0.047 0.000 1.174 84 D CA -0.470 53.554 54.000 0.039 0.000 1.008 84 D CB 0.819 41.635 40.800 0.027 0.000 1.101 84 D HN 0.379 nan 8.370 nan 0.000 0.516 85 L N 1.744 122.992 121.223 0.042 0.000 2.499 85 L HA -0.028 4.454 4.340 0.237 0.000 0.281 85 L C 1.557 178.446 176.870 0.032 0.000 1.234 85 L CA 0.778 55.640 54.840 0.037 0.000 0.839 85 L CB 0.093 42.163 42.059 0.017 0.000 1.104 85 L HN 0.377 nan 8.230 nan 0.000 0.500 86 D N -0.262 120.157 120.400 0.032 0.000 2.301 86 D HA 0.031 4.813 4.640 0.237 0.000 0.206 86 D C -0.090 176.218 176.300 0.013 0.000 0.979 86 D CA 0.674 54.689 54.000 0.025 0.000 0.874 86 D CB 0.416 41.235 40.800 0.031 0.000 0.968 86 D HN 0.505 nan 8.370 nan 0.000 0.510 87 D N 0.772 121.176 120.400 0.006 0.000 2.374 87 D HA 0.204 4.987 4.640 0.237 0.000 0.239 87 D C -0.344 175.954 176.300 -0.003 0.000 0.991 87 D CA -0.472 53.527 54.000 -0.001 0.000 0.960 87 D CB 1.623 42.417 40.800 -0.009 0.000 1.284 87 D HN -0.224 nan 8.370 nan 0.000 0.512 88 D N 0.343 120.741 120.400 -0.003 0.000 2.372 88 D HA 0.194 4.977 4.640 0.237 0.000 0.243 88 D C 1.096 177.393 176.300 -0.005 0.000 1.121 88 D CA -0.123 53.876 54.000 -0.002 0.000 0.898 88 D CB 1.083 41.883 40.800 -0.000 0.000 1.202 88 D HN 0.377 nan 8.370 nan 0.000 0.428 89 I N -2.053 118.516 120.570 -0.002 0.000 4.147 89 I HA 0.249 4.561 4.170 0.237 0.000 0.329 89 I C 0.557 176.675 176.117 0.003 0.000 1.424 89 I CA -0.582 60.715 61.300 -0.004 0.000 1.127 89 I CB 0.229 38.226 38.000 -0.005 0.000 1.128 89 I HN -0.034 nan 8.210 nan 0.000 0.417 90 K N 2.376 122.779 120.400 0.005 0.000 2.448 90 K HA 0.261 4.724 4.320 0.237 0.000 0.278 90 K C 1.327 177.933 176.600 0.010 0.000 1.009 90 K CA 1.277 57.569 56.287 0.008 0.000 0.995 90 K CB 0.352 32.857 32.500 0.008 0.000 0.917 90 K HN 0.502 nan 8.250 nan 0.000 0.481 91 G N 2.892 111.701 108.800 0.014 0.000 2.189 91 G HA2 -0.304 3.798 3.960 0.237 0.000 0.267 91 G HA3 -0.304 3.798 3.960 0.237 0.000 0.267 91 G C -0.190 174.722 174.900 0.020 0.000 0.975 91 G CA 0.613 45.723 45.100 0.017 0.000 0.644 91 G HN 0.590 nan 8.290 nan 0.000 0.537 92 K N 0.399 120.808 120.400 0.015 0.000 2.123 92 K HA 0.420 4.883 4.320 0.237 0.000 0.248 92 K C -0.804 175.809 176.600 0.022 0.000 0.969 92 K CA -0.869 55.423 56.287 0.009 0.000 0.882 92 K CB 0.928 33.422 32.500 -0.010 0.000 1.080 92 K HN 0.051 nan 8.250 nan 0.000 0.441 93 D N 1.887 122.295 120.400 0.014 0.000 2.316 93 D HA 0.146 4.928 4.640 0.237 0.000 0.245 93 D C -0.673 175.587 176.300 -0.066 0.000 1.171 93 D CA -0.082 53.940 54.000 0.036 0.000 0.856 93 D CB 1.379 42.234 40.800 0.092 0.000 1.090 93 D HN 0.010 nan 8.370 nan 0.000 0.476 94 V N 3.898 123.810 119.914 -0.003 0.000 2.459 94 V HA 0.307 4.569 4.120 0.237 0.000 0.295 94 V C 0.180 176.271 176.094 -0.004 0.000 1.029 94 V CA -0.793 61.486 62.300 -0.034 0.000 0.874 94 V CB 2.305 34.128 31.823 -0.000 0.000 0.985 94 V HN 0.389 nan 8.190 nan 0.000 0.438 95 L N 5.807 126.989 121.223 -0.068 0.000 2.318 95 L HA 0.485 4.967 4.340 0.237 0.000 0.277 95 L C -1.101 175.764 176.870 -0.008 0.000 1.008 95 L CA -0.765 54.072 54.840 -0.005 0.000 0.846 95 L CB 1.385 43.368 42.059 -0.127 0.000 1.220 95 L HN 0.458 nan 8.230 nan 0.000 0.423 96 L N 5.311 126.566 121.223 0.052 0.000 2.367 96 L HA 0.312 4.795 4.340 0.237 0.000 0.275 96 L C -0.097 176.821 176.870 0.079 0.000 1.129 96 L CA 0.260 55.131 54.840 0.051 0.000 0.839 96 L CB 1.531 43.632 42.059 0.069 0.000 1.133 96 L HN 0.237 nan 8.230 nan 0.000 0.453 97 V N 3.540 123.495 119.914 0.069 0.000 2.487 97 V HA 0.534 4.797 4.120 0.237 0.000 0.298 97 V C -0.303 175.920 176.094 0.216 0.000 1.028 97 V CA -0.739 61.637 62.300 0.127 0.000 0.860 97 V CB 1.818 33.634 31.823 -0.011 0.000 0.991 97 V HN 0.731 nan 8.190 nan 0.000 0.427 98 E N 2.404 122.785 120.200 0.301 0.000 2.288 98 E HA 0.400 4.892 4.350 0.237 0.000 0.268 98 E C 0.307 177.052 176.600 0.243 0.000 0.885 98 E CA -0.554 55.988 56.400 0.236 0.000 0.767 98 E CB 1.842 31.634 29.700 0.153 0.000 1.220 98 E HN 0.694 nan 8.360 nan 0.000 0.427 99 D N 3.707 124.202 120.400 0.159 0.000 2.137 99 D HA -0.012 4.771 4.640 0.237 0.000 0.202 99 D C 0.724 176.998 176.300 -0.043 0.000 0.970 99 D CA 0.690 54.714 54.000 0.039 0.000 0.837 99 D CB 0.468 41.309 40.800 0.068 0.000 0.981 99 D HN 0.367 nan 8.370 nan 0.000 0.475 100 I N -0.804 119.773 120.570 0.012 0.000 2.775 100 I HA 0.363 4.676 4.170 0.237 0.000 0.295 100 I C -1.725 174.406 176.117 0.023 0.000 1.287 100 I CA -1.047 60.253 61.300 0.000 0.000 1.029 100 I CB 2.359 40.358 38.000 -0.002 0.000 1.282 100 I HN -0.231 nan 8.210 nan 0.000 0.426 101 I N 6.724 127.304 120.570 0.017 0.000 2.389 101 I HA 0.352 4.664 4.170 0.237 0.000 0.288 101 I C -0.602 175.519 176.117 0.007 0.000 0.999 101 I CA -0.257 61.056 61.300 0.021 0.000 1.129 101 I CB 1.506 39.522 38.000 0.026 0.000 1.288 101 I HN 0.669 nan 8.210 nan 0.000 0.444 102 D N 1.707 122.110 120.400 0.005 0.000 3.061 102 D HA -0.042 4.740 4.640 0.237 0.000 0.243 102 D C 1.697 177.994 176.300 -0.005 0.000 1.572 102 D CA 0.717 54.712 54.000 -0.008 0.000 1.269 102 D CB -0.421 40.368 40.800 -0.018 0.000 1.023 102 D HN 0.447 nan 8.370 nan 0.000 0.280 103 T N -3.175 111.378 114.554 -0.002 0.000 2.951 103 T HA 0.242 4.735 4.350 0.237 0.000 0.268 103 T C 1.989 176.691 174.700 0.004 0.000 1.073 103 T CA 1.388 63.488 62.100 -0.001 0.000 1.134 103 T CB -0.596 68.274 68.868 0.002 0.000 0.884 103 T HN 0.732 nan 8.240 nan 0.000 0.479 104 G N 1.404 110.211 108.800 0.010 0.000 2.212 104 G HA2 -0.392 3.710 3.960 0.237 0.000 0.266 104 G HA3 -0.392 3.710 3.960 0.237 0.000 0.266 104 G C 0.771 175.681 174.900 0.016 0.000 0.978 104 G CA 0.654 45.763 45.100 0.014 0.000 0.632 104 G HN 0.622 nan 8.290 nan 0.000 0.537 105 N N 0.093 118.802 118.700 0.015 0.000 2.043 105 N HA -0.075 4.808 4.740 0.237 0.000 0.193 105 N C 2.299 177.821 175.510 0.020 0.000 1.037 105 N CA 2.065 55.124 53.050 0.015 0.000 0.851 105 N CB -0.350 38.145 38.487 0.014 0.000 1.027 105 N HN 0.408 nan 8.380 nan 0.000 0.422 106 T N 1.216 115.785 114.554 0.025 0.000 2.652 106 T HA -0.113 4.379 4.350 0.237 0.000 0.267 106 T C 1.846 176.567 174.700 0.034 0.000 1.039 106 T CA 0.760 62.878 62.100 0.030 0.000 1.153 106 T CB -0.408 68.481 68.868 0.035 0.000 0.863 106 T HN 0.072 nan 8.240 nan 0.000 0.428 107 L N 2.132 123.377 121.223 0.037 0.000 2.046 107 L HA -0.053 4.429 4.340 0.237 0.000 0.208 107 L C 2.136 179.026 176.870 0.033 0.000 1.077 107 L CA 1.729 56.593 54.840 0.041 0.000 0.747 107 L CB -1.116 40.970 42.059 0.045 0.000 0.896 107 L HN 0.211 nan 8.230 nan 0.000 0.432 108 N N -0.700 118.016 118.700 0.026 0.000 2.094 108 N HA -0.231 4.651 4.740 0.237 0.000 0.191 108 N C 1.768 177.290 175.510 0.021 0.000 1.023 108 N CA 1.559 54.621 53.050 0.020 0.000 0.857 108 N CB -0.008 38.488 38.487 0.015 0.000 1.013 108 N HN 0.182 nan 8.380 nan 0.000 0.426 109 K N -0.045 120.368 120.400 0.022 0.000 2.103 109 K HA 0.034 4.496 4.320 0.237 0.000 0.204 109 K C 2.020 178.635 176.600 0.024 0.000 1.052 109 K CA 0.566 56.866 56.287 0.021 0.000 0.945 109 K CB -0.612 31.900 32.500 0.020 0.000 0.722 109 K HN 0.125 nan 8.250 nan 0.000 0.443 110 V N 1.832 121.763 119.914 0.029 0.000 2.343 110 V HA -0.238 4.025 4.120 0.237 0.000 0.247 110 V C 2.555 178.667 176.094 0.030 0.000 1.051 110 V CA 1.710 64.030 62.300 0.033 0.000 1.036 110 V CB -0.392 31.456 31.823 0.042 0.000 0.654 110 V HN 0.351 nan 8.190 nan 0.000 0.451 111 K N 0.068 120.486 120.400 0.030 0.000 2.026 111 K HA -0.224 4.238 4.320 0.237 0.000 0.208 111 K C 2.152 178.766 176.600 0.023 0.000 1.048 111 K CA 1.906 58.209 56.287 0.028 0.000 0.929 111 K CB -0.138 32.378 32.500 0.028 0.000 0.713 111 K HN 0.577 nan 8.250 nan 0.000 0.439 112 E N 0.389 120.601 120.200 0.020 0.000 2.110 112 E HA -0.194 4.298 4.350 0.237 0.000 0.193 112 E C 2.085 178.695 176.600 0.017 0.000 0.988 112 E CA 1.323 57.733 56.400 0.017 0.000 0.804 112 E CB -0.118 29.591 29.700 0.015 0.000 0.745 112 E HN 0.368 nan 8.360 nan 0.000 0.458 113 I N 1.051 121.632 120.570 0.019 0.000 2.179 113 I HA -0.283 4.029 4.170 0.237 0.000 0.242 113 I C 2.356 178.484 176.117 0.018 0.000 1.088 113 I CA 1.058 62.369 61.300 0.018 0.000 1.357 113 I CB -0.185 37.828 38.000 0.020 0.000 1.051 113 I HN 0.116 nan 8.210 nan 0.000 0.409 114 L N 0.378 121.613 121.223 0.020 0.000 2.093 114 L HA -0.151 4.331 4.340 0.237 0.000 0.208 114 L C 2.821 179.702 176.870 0.019 0.000 1.085 114 L CA 1.080 55.932 54.840 0.019 0.000 0.755 114 L CB -0.777 41.294 42.059 0.020 0.000 0.904 114 L HN 0.238 nan 8.230 nan 0.000 0.435 115 A N 0.352 123.184 122.820 0.020 0.000 2.024 115 A HA -0.165 4.297 4.320 0.237 0.000 0.220 115 A C 2.208 179.802 177.584 0.016 0.000 1.164 115 A CA 1.253 53.301 52.037 0.019 0.000 0.643 115 A CB -0.652 18.360 19.000 0.019 0.000 0.806 115 A HN 0.406 nan 8.150 nan 0.000 0.451 116 L N -1.078 120.154 121.223 0.015 0.000 2.353 116 L HA -0.145 4.337 4.340 0.237 0.000 0.220 116 L C 2.319 179.197 176.870 0.012 0.000 1.133 116 L CA 0.939 55.787 54.840 0.013 0.000 0.798 116 L CB -0.379 41.688 42.059 0.012 0.000 0.922 116 L HN 0.385 nan 8.230 nan 0.000 0.445 117 R N 0.215 120.723 120.500 0.013 0.000 2.310 117 R HA 0.048 4.530 4.340 0.237 0.000 0.202 117 R C -0.173 176.134 176.300 0.012 0.000 0.933 117 R CA -0.032 56.075 56.100 0.012 0.000 1.054 117 R CB -0.005 30.301 30.300 0.011 0.000 0.985 117 R HN 0.284 nan 8.270 nan 0.000 0.489 118 E N 0.497 120.706 120.200 0.015 0.000 2.287 118 E HA -0.125 4.367 4.350 0.237 0.000 0.229 118 E C -2.357 174.254 176.600 0.018 0.000 1.194 118 E CA -0.156 56.254 56.400 0.016 0.000 0.704 118 E CB -1.062 28.646 29.700 0.014 0.000 1.216 118 E HN 0.337 nan 8.360 nan 0.000 0.381 119 P HA -0.100 nan 4.420 nan 0.000 0.271 119 P C 0.573 177.893 177.300 0.034 0.000 1.233 119 P CA 0.113 63.228 63.100 0.025 0.000 0.789 119 P CB 0.863 32.579 31.700 0.028 0.000 0.951 120 K N 0.579 121.004 120.400 0.041 0.000 2.097 120 K HA -0.050 4.412 4.320 0.237 0.000 0.206 120 K C 0.587 177.229 176.600 0.069 0.000 1.049 120 K CA 1.279 57.597 56.287 0.052 0.000 0.933 120 K CB 0.002 32.538 32.500 0.060 0.000 0.717 120 K HN 0.700 nan 8.250 nan 0.000 0.442 121 S N -0.987 114.767 115.700 0.090 0.000 2.565 121 S HA 0.524 5.136 4.470 0.237 0.000 0.269 121 S C -0.856 173.812 174.600 0.114 0.000 1.153 121 S CA -1.162 57.106 58.200 0.114 0.000 0.835 121 S CB 1.499 64.806 63.200 0.178 0.000 1.122 121 S HN 0.091 nan 8.310 nan 0.000 0.462 122 I N 1.463 122.095 120.570 0.104 0.000 2.533 122 I HA 0.614 4.926 4.170 0.237 0.000 0.290 122 I C -0.375 175.808 176.117 0.110 0.000 1.056 122 I CA -0.741 60.617 61.300 0.098 0.000 1.057 122 I CB 1.967 40.004 38.000 0.060 0.000 1.240 122 I HN 0.492 nan 8.210 nan 0.000 0.423 123 R N 5.728 126.321 120.500 0.155 0.000 2.867 123 R HA 0.727 5.209 4.340 0.237 0.000 0.268 123 R C -1.131 175.267 176.300 0.163 0.000 1.014 123 R CA -0.973 55.211 56.100 0.139 0.000 0.946 123 R CB 2.624 33.062 30.300 0.231 0.000 1.208 123 R HN 0.530 nan 8.270 nan 0.000 0.477 124 I N 0.800 121.451 120.570 0.135 0.000 2.608 124 I HA 0.445 4.757 4.170 0.237 0.000 0.295 124 I C -0.132 176.142 176.117 0.261 0.000 1.049 124 I CA -1.050 60.347 61.300 0.161 0.000 1.063 124 I CB 2.174 40.228 38.000 0.090 0.000 1.248 124 I HN 0.634 nan 8.210 nan 0.000 0.424 125 C N 2.200 121.676 119.300 0.294 0.000 2.547 125 C HA 0.859 5.462 4.460 0.237 0.000 0.313 125 C C -0.249 174.957 174.990 0.360 0.000 1.191 125 C CA -0.392 58.849 59.018 0.373 0.000 1.474 125 C CB 1.070 29.041 27.740 0.385 0.000 2.081 125 C HN 0.890 nan 8.230 nan 0.000 0.476 126 T N 2.381 117.104 114.554 0.281 0.000 2.893 126 T HA 0.480 4.972 4.350 0.237 0.000 0.291 126 T C 0.483 175.100 174.700 -0.139 0.000 1.028 126 T CA -0.423 61.759 62.100 0.136 0.000 0.995 126 T CB 1.379 70.284 68.868 0.063 0.000 1.051 126 T HN 0.938 nan 8.240 nan 0.000 0.470 127 L N 4.646 125.458 121.223 -0.685 0.000 2.027 127 L HA 0.448 4.930 4.340 0.237 0.000 0.206 127 L C 0.093 176.850 176.870 -0.188 0.000 1.074 127 L CA 1.748 56.105 54.840 -0.806 0.000 0.745 127 L CB -0.345 41.051 42.059 -1.105 0.000 0.898 127 L HN 0.591 nan 8.230 nan 0.000 0.433 128 L N -0.462 120.684 121.223 -0.128 0.000 2.354 128 L HA 0.450 4.933 4.340 0.237 0.000 0.269 128 L C -1.285 175.582 176.870 -0.005 0.000 1.005 128 L CA -0.851 53.984 54.840 -0.007 0.000 0.819 128 L CB 1.769 43.817 42.059 -0.019 0.000 1.311 128 L HN -0.057 nan 8.230 nan 0.000 0.423 129 D N 1.150 121.560 120.400 0.018 0.000 2.863 129 D HA 0.279 5.061 4.640 0.237 0.000 0.245 129 D C -1.093 175.210 176.300 0.005 0.000 1.211 129 D CA -0.545 53.461 54.000 0.010 0.000 0.888 129 D CB 1.647 42.454 40.800 0.011 0.000 1.483 129 D HN 0.318 nan 8.370 nan 0.000 0.533 130 K N 5.286 125.683 120.400 -0.006 0.000 2.360 130 K HA 0.261 4.723 4.320 0.237 0.000 0.235 130 K C -1.784 174.807 176.600 -0.016 0.000 1.077 130 K CA -1.565 54.712 56.287 -0.017 0.000 1.035 130 K CB 1.703 34.184 32.500 -0.032 0.000 1.623 130 K HN 0.306 nan 8.250 nan 0.000 0.462 131 P HA -0.167 nan 4.420 nan 0.000 0.223 131 P C 1.126 178.416 177.300 -0.015 0.000 1.151 131 P CA 1.166 64.259 63.100 -0.012 0.000 0.787 131 P CB 0.009 31.703 31.700 -0.010 0.000 0.788 132 T N -3.217 111.325 114.554 -0.019 0.000 3.007 132 T HA -0.004 4.488 4.350 0.237 0.000 0.270 132 T C 1.740 176.426 174.700 -0.024 0.000 1.107 132 T CA 0.561 62.648 62.100 -0.021 0.000 1.118 132 T CB -0.490 68.364 68.868 -0.025 0.000 0.889 132 T HN -0.015 nan 8.240 nan 0.000 0.506 133 R N 0.509 120.994 120.500 -0.026 0.000 2.317 133 R HA 0.311 4.794 4.340 0.237 0.000 0.208 133 R C 0.763 177.053 176.300 -0.017 0.000 0.914 133 R CA -0.157 55.927 56.100 -0.027 0.000 1.060 133 R CB -0.290 29.988 30.300 -0.036 0.000 1.015 133 R HN 0.309 nan 8.270 nan 0.000 0.498 134 R N 1.587 122.079 120.500 -0.014 0.000 2.570 134 R HA -0.060 4.423 4.340 0.237 0.000 0.277 134 R C 0.674 176.970 176.300 -0.007 0.000 1.039 134 R CA 0.879 56.973 56.100 -0.009 0.000 1.065 134 R CB 0.323 30.618 30.300 -0.009 0.000 0.964 134 R HN 0.109 nan 8.270 nan 0.000 0.428 135 E N 2.029 122.227 120.200 -0.004 0.000 2.441 135 E HA 0.098 4.591 4.350 0.237 0.000 0.212 135 E C -0.355 176.244 176.600 -0.001 0.000 0.840 135 E CA 0.229 56.628 56.400 -0.003 0.000 1.143 135 E CB 0.845 30.544 29.700 -0.001 0.000 1.153 135 E HN 0.469 nan 8.360 nan 0.000 0.539 136 V N -0.886 119.028 119.914 -0.000 0.000 3.074 136 V HA 0.463 4.726 4.120 0.237 0.000 0.314 136 V C -0.880 175.213 176.094 -0.002 0.000 1.117 136 V CA -1.255 61.045 62.300 0.000 0.000 1.014 136 V CB 1.990 33.815 31.823 0.003 0.000 1.057 136 V HN -0.150 nan 8.190 nan 0.000 0.438 137 D N 1.363 121.761 120.400 -0.003 0.000 2.336 137 D HA 0.447 5.229 4.640 0.237 0.000 0.249 137 D C -0.719 175.578 176.300 -0.005 0.000 1.213 137 D CA 0.297 54.294 54.000 -0.006 0.000 0.870 137 D CB 1.231 42.026 40.800 -0.008 0.000 1.076 137 D HN 0.762 nan 8.370 nan 0.000 0.483 138 V N 4.083 123.994 119.914 -0.006 0.000 2.531 138 V HA 0.339 4.602 4.120 0.237 0.000 0.301 138 V C -0.757 175.329 176.094 -0.014 0.000 1.034 138 V CA -0.860 61.437 62.300 -0.004 0.000 0.865 138 V CB 1.757 33.584 31.823 0.006 0.000 0.995 138 V HN 0.589 nan 8.190 nan 0.000 0.424 139 E N 4.882 125.068 120.200 -0.023 0.000 2.229 139 E HA 0.533 5.026 4.350 0.237 0.000 0.283 139 E C -1.392 175.177 176.600 -0.053 0.000 1.030 139 E CA -0.447 55.927 56.400 -0.044 0.000 0.836 139 E CB 1.570 31.236 29.700 -0.056 0.000 1.068 139 E HN 0.594 nan 8.360 nan 0.000 0.401 140 V N 5.790 125.666 119.914 -0.063 0.000 2.350 140 V HA 0.079 4.341 4.120 0.237 0.000 0.285 140 V C 0.756 176.766 176.094 -0.140 0.000 1.014 140 V CA -0.774 61.492 62.300 -0.056 0.000 0.831 140 V CB 1.040 32.859 31.823 -0.005 0.000 1.000 140 V HN 0.737 nan 8.190 nan 0.000 0.433 141 N N 3.952 122.492 118.700 -0.265 0.000 2.216 141 N HA -0.044 4.838 4.740 0.237 0.000 0.183 141 N C -0.025 175.109 175.510 -0.626 0.000 1.017 141 N CA 1.187 53.870 53.050 -0.612 0.000 0.861 141 N CB 0.309 38.103 38.487 -1.155 0.000 0.986 141 N HN 0.628 nan 8.380 nan 0.000 0.428 142 W N 0.920 122.201 121.300 -0.032 0.000 2.554 142 W HA 0.513 5.320 4.660 0.245 0.000 0.324 142 W C -1.231 175.289 176.519 0.001 0.000 1.018 142 W CA -0.612 56.721 57.345 -0.019 0.000 1.243 142 W CB 0.887 30.343 29.460 -0.006 0.000 1.345 142 W HN -0.419 nan 8.180 nan 0.000 0.441 143 V N 2.815 122.820 119.914 0.151 0.000 2.483 143 V HA 0.361 4.623 4.120 0.237 0.000 0.297 143 V C 0.933 177.006 176.094 -0.034 0.000 1.027 143 V CA -0.248 62.085 62.300 0.054 0.000 0.855 143 V CB 1.304 33.132 31.823 0.008 0.000 0.995 143 V HN 0.782 nan 8.190 nan 0.000 0.424 144 G N 4.261 113.008 108.800 -0.089 0.000 2.484 144 G HA2 -0.061 4.042 3.960 0.237 0.000 0.215 144 G HA3 -0.061 4.042 3.960 0.237 0.000 0.215 144 G C 0.105 174.595 174.900 -0.684 0.000 1.219 144 G CA 1.076 45.973 45.100 -0.338 0.000 0.791 144 G HN 0.475 nan 8.290 nan 0.000 0.550 145 F N -0.456 119.467 119.950 -0.045 0.000 2.561 145 F HA 0.427 5.094 4.527 0.233 0.000 0.313 145 F C -0.267 175.512 175.800 -0.034 0.000 1.126 145 F CA -1.017 56.964 58.000 -0.032 0.000 0.918 145 F CB 2.347 41.323 39.000 -0.040 0.000 1.199 145 F HN 0.044 nan 8.300 nan 0.000 0.444 146 E N 4.966 125.243 120.200 0.129 0.000 2.200 146 E HA 0.618 5.111 4.350 0.237 0.000 0.283 146 E C -1.089 175.555 176.600 0.073 0.000 1.015 146 E CA -0.452 55.991 56.400 0.070 0.000 0.819 146 E CB 1.002 30.722 29.700 0.033 0.000 1.081 146 E HN 0.664 nan 8.360 nan 0.000 0.397 147 I N 1.333 121.928 120.570 0.041 0.000 2.934 147 I HA 0.640 4.953 4.170 0.237 0.000 0.306 147 I C -2.568 173.546 176.117 -0.006 0.000 1.110 147 I CA -2.805 58.506 61.300 0.018 0.000 1.019 147 I CB 1.977 39.979 38.000 0.003 0.000 1.227 147 I HN 0.334 nan 8.210 nan 0.000 0.434 148 P HA 0.043 nan 4.420 nan 0.000 0.273 148 P C -0.653 176.617 177.300 -0.050 0.000 1.250 148 P CA -0.003 63.080 63.100 -0.029 0.000 0.793 148 P CB 0.482 32.166 31.700 -0.027 0.000 1.011 149 D N 0.709 121.069 120.400 -0.066 0.000 2.745 149 D HA 0.002 4.785 4.640 0.237 0.000 0.229 149 D C -0.164 176.047 176.300 -0.149 0.000 1.088 149 D CA 0.206 54.142 54.000 -0.107 0.000 1.054 149 D CB -0.388 40.347 40.800 -0.108 0.000 1.132 149 D HN 0.114 nan 8.370 nan 0.000 0.464 150 E N 0.358 120.486 120.200 -0.120 0.000 2.283 150 E HA 0.132 4.624 4.350 0.237 0.000 0.267 150 E C -0.064 176.454 176.600 -0.137 0.000 1.045 150 E CA -0.788 55.550 56.400 -0.104 0.000 0.884 150 E CB 0.650 30.325 29.700 -0.042 0.000 1.106 150 E HN 0.187 nan 8.360 nan 0.000 0.408 151 F N 1.655 121.577 119.950 -0.046 0.000 2.512 151 F HA 0.025 4.693 4.527 0.235 0.000 0.350 151 F C 0.546 176.302 175.800 -0.074 0.000 1.212 151 F CA -0.317 57.651 58.000 -0.054 0.000 1.099 151 F CB -0.089 38.852 39.000 -0.098 0.000 1.238 151 F HN 0.048 nan 8.300 nan 0.000 0.600 152 V N 2.988 122.969 119.914 0.111 0.000 2.713 152 V HA 0.937 5.200 4.120 0.237 0.000 0.307 152 V C -0.359 175.765 176.094 0.050 0.000 1.052 152 V CA -0.883 61.439 62.300 0.037 0.000 0.967 152 V CB 1.523 33.341 31.823 -0.009 0.000 1.019 152 V HN 0.447 nan 8.190 nan 0.000 0.459 153 V N -1.026 118.880 119.914 -0.014 0.000 3.202 153 V HA 1.108 5.371 4.120 0.237 0.000 0.306 153 V C 0.191 176.220 176.094 -0.108 0.000 1.283 153 V CA -0.247 62.044 62.300 -0.015 0.000 1.065 153 V CB 0.865 32.684 31.823 -0.008 0.000 1.079 153 V HN 2.693 nan 8.190 nan 0.000 0.448 154 G N -0.839 107.885 108.800 -0.126 0.000 2.663 154 G HA2 0.301 4.403 3.960 0.237 0.000 0.686 154 G HA3 0.301 4.403 3.960 0.237 0.000 0.686 154 G C -0.267 174.541 174.900 -0.153 0.000 1.288 154 G CA 0.033 44.996 45.100 -0.229 0.000 0.836 154 G HN 2.270 nan 8.290 nan 0.000 0.584 155 V N -0.277 119.538 119.914 -0.165 0.000 5.359 155 V HA 0.056 4.318 4.120 0.237 0.000 0.278 155 V C 2.568 178.590 176.094 -0.120 0.000 0.622 155 V CA 3.170 65.397 62.300 -0.122 0.000 0.649 155 V CB -1.713 30.064 31.823 -0.076 0.000 0.408 155 V HN 3.148 nan 8.190 nan 0.000 0.918 156 G N -0.480 108.239 108.800 -0.135 0.000 2.284 156 G HA2 -0.248 3.854 3.960 0.237 0.000 0.230 156 G HA3 -0.248 3.854 3.960 0.237 0.000 0.230 156 G C 0.075 174.996 174.900 0.035 0.000 1.021 156 G CA -0.035 45.012 45.100 -0.088 0.000 0.619 156 G HN 0.837 nan 8.290 nan 0.000 0.510 157 I N 3.381 123.957 120.570 0.010 0.000 2.441 157 I HA 0.372 4.684 4.170 0.237 0.000 0.287 157 I C 0.282 176.445 176.117 0.077 0.000 1.049 157 I CA -0.472 60.857 61.300 0.048 0.000 1.381 157 I CB 0.874 38.890 38.000 0.028 0.000 1.409 157 I HN 0.378 nan 8.210 nan 0.000 0.523 158 D N 6.060 126.524 120.400 0.106 0.000 2.326 158 D HA 0.199 4.981 4.640 0.237 0.000 0.251 158 D C -1.275 175.147 176.300 0.204 0.000 1.023 158 D CA -0.465 53.611 54.000 0.127 0.000 0.966 158 D CB 2.038 42.880 40.800 0.070 0.000 1.156 158 D HN 0.488 nan 8.370 nan 0.000 0.494 159 Y N -0.115 120.234 120.300 0.082 0.000 2.338 159 Y HA 0.421 5.112 4.550 0.236 0.000 0.333 159 Y C 0.234 176.114 175.900 -0.033 0.000 0.968 159 Y CA -0.121 58.001 58.100 0.036 0.000 1.123 159 Y CB 1.241 39.723 38.460 0.038 0.000 1.165 159 Y HN 0.791 nan 8.280 nan 0.000 0.452 160 A N 4.880 127.328 122.820 -0.621 0.000 2.745 160 A HA -0.291 4.171 4.320 0.237 0.000 0.296 160 A C 0.915 178.356 177.584 -0.239 0.000 1.500 160 A CA 1.427 53.170 52.037 -0.491 0.000 0.766 160 A CB -1.850 16.749 19.000 -0.668 0.000 1.030 160 A HN 1.019 nan 8.150 nan 0.000 0.489 161 Q N -3.031 116.686 119.800 -0.139 0.000 2.282 161 Q HA -0.225 4.257 4.340 0.237 0.000 0.182 161 Q C 0.356 176.314 176.000 -0.070 0.000 0.609 161 Q CA 2.396 58.155 55.803 -0.073 0.000 1.397 161 Q CB -1.520 27.176 28.738 -0.070 0.000 1.458 161 Q HN 1.044 nan 8.270 nan 0.000 0.852 162 K N -0.226 120.083 120.400 -0.151 0.000 2.109 162 K HA 0.411 4.873 4.320 0.237 0.000 0.243 162 K C 0.448 176.917 176.600 -0.219 0.000 1.006 162 K CA -0.527 55.581 56.287 -0.298 0.000 0.917 162 K CB 0.599 32.652 32.500 -0.746 0.000 1.081 162 K HN -0.003 nan 8.250 nan 0.000 0.468 163 Y N -1.370 118.910 120.300 -0.034 0.000 4.936 163 Y HA -0.254 4.437 4.550 0.235 0.000 0.260 163 Y C 1.276 176.955 175.900 -0.367 0.000 0.928 163 Y CA 0.619 58.510 58.100 -0.349 0.000 1.869 163 Y CB -2.133 36.227 38.460 -0.167 0.000 1.344 163 Y HN 0.660 nan 8.280 nan 0.000 0.521 164 R N 0.229 120.711 120.500 -0.031 0.000 2.159 164 R HA -0.173 4.309 4.340 0.237 0.000 0.237 164 R C 1.516 177.791 176.300 -0.043 0.000 1.131 164 R CA 1.827 57.937 56.100 0.016 0.000 0.982 164 R CB -0.484 29.916 30.300 0.167 0.000 0.868 164 R HN 0.870 nan 8.270 nan 0.000 0.453 165 H N -1.700 117.405 119.070 0.058 0.000 2.539 165 H HA 0.155 4.852 4.556 0.234 0.000 0.267 165 H C 0.001 175.314 175.328 -0.024 0.000 0.982 165 H CA -0.483 55.585 56.048 0.034 0.000 1.146 165 H CB 0.014 29.813 29.762 0.061 0.000 1.382 165 H HN -0.110 nan 8.280 nan 0.000 0.577 166 L N 3.417 124.393 121.223 -0.412 0.000 2.453 166 L HA 0.115 4.597 4.340 0.237 0.000 0.272 166 L C -1.235 175.437 176.870 -0.331 0.000 1.182 166 L CA -2.288 52.294 54.840 -0.431 0.000 0.858 166 L CB 0.972 42.564 42.059 -0.778 0.000 1.120 166 L HN 0.213 nan 8.230 nan 0.000 0.474 167 P HA 0.006 nan 4.420 nan 0.000 0.251 167 P C -0.744 176.554 177.300 -0.003 0.000 1.223 167 P CA 0.483 63.554 63.100 -0.049 0.000 0.796 167 P CB 0.113 31.855 31.700 0.069 0.000 1.068 168 Y N -1.616 118.656 120.300 -0.047 0.000 2.621 168 Y HA 0.624 5.318 4.550 0.240 0.000 0.334 168 Y C 0.207 176.044 175.900 -0.106 0.000 1.074 168 Y CA -2.237 55.816 58.100 -0.078 0.000 1.149 168 Y CB 0.443 38.856 38.460 -0.079 0.000 1.302 168 Y HN -0.384 nan 8.280 nan 0.000 0.501 169 I N 2.542 123.130 120.570 0.030 0.000 2.337 169 I HA 0.346 4.658 4.170 0.237 0.000 0.291 169 I C 0.613 176.785 176.117 0.091 0.000 1.046 169 I CA -0.138 61.130 61.300 -0.053 0.000 1.324 169 I CB 0.243 38.154 38.000 -0.149 0.000 1.409 169 I HN 0.917 nan 8.210 nan 0.000 0.494 170 G N 5.765 114.582 108.800 0.030 0.000 2.441 170 G HA2 0.517 4.619 3.960 0.237 0.000 0.334 170 G HA3 0.517 4.619 3.960 0.237 0.000 0.334 170 G C -0.681 174.207 174.900 -0.020 0.000 1.161 170 G CA -0.652 44.506 45.100 0.096 0.000 0.935 170 G HN 0.579 nan 8.290 nan 0.000 0.488 171 K N 0.910 121.294 120.400 -0.027 0.000 2.274 171 K HA 0.506 4.968 4.320 0.237 0.000 0.262 171 K C -0.647 175.900 176.600 -0.089 0.000 0.961 171 K CA -0.615 55.647 56.287 -0.042 0.000 0.833 171 K CB 1.712 34.195 32.500 -0.028 0.000 1.102 171 K HN 0.206 nan 8.250 nan 0.000 0.436 172 V N 4.619 124.458 119.914 -0.125 0.000 2.521 172 V HA 0.116 4.379 4.120 0.237 0.000 0.286 172 V C -0.358 175.644 176.094 -0.154 0.000 1.034 172 V CA -0.389 61.757 62.300 -0.258 0.000 1.045 172 V CB 1.204 32.697 31.823 -0.550 0.000 0.974 172 V HN 0.533 nan 8.190 nan 0.000 0.480 173 V N 8.255 128.100 119.914 -0.115 0.000 2.380 173 V HA 0.325 4.587 4.120 0.237 0.000 0.286 173 V C -2.208 173.873 176.094 -0.021 0.000 1.015 173 V CA -1.816 60.456 62.300 -0.047 0.000 0.834 173 V CB 1.883 33.691 31.823 -0.024 0.000 1.009 173 V HN 0.737 nan 8.190 nan 0.000 0.428 174 P HA 0.106 nan 4.420 nan 0.000 0.262 174 P C -0.667 176.642 177.300 0.015 0.000 1.182 174 P CA 0.043 63.144 63.100 0.003 0.000 0.761 174 P CB 1.004 32.701 31.700 -0.004 0.000 0.795 175 L N 2.725 123.962 121.223 0.023 0.000 2.492 175 L HA 0.618 5.101 4.340 0.237 0.000 0.263 175 L C 1.229 178.104 176.870 0.008 0.000 1.062 175 L CA -1.041 53.805 54.840 0.009 0.000 0.817 175 L CB -0.618 41.441 42.059 0.000 0.000 1.441 175 L HN 0.517 nan 8.230 nan 0.000 0.493 176 A N 0.000 122.822 122.820 0.003 0.000 2.254 176 A HA 0.000 4.462 4.320 0.237 0.000 0.244 176 A CA 0.000 52.039 52.037 0.004 0.000 0.836 176 A CB 0.000 19.000 19.000 0.001 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486