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 1zis_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNIIQGNLVG TGLKIGIVVG RFNDFITSKL LSGAEDALLR HGVDTNDIDV DATA SEQUENCE AWVPGAFEIP FAAKKMAETK KYDAIITLGT VIRGATTHYD YVCNEAAKGI DATA SEQUENCE AQAANTTGVP VIFGIVTTEN IEQAIERAGT KAGNKGVDCA VSAIEMANLN DATA SEQUENCE RSFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 1.902 120.603 118.700 0.003 0.000 2.446 2 N HA 0.520 5.260 4.740 0.000 0.000 0.265 2 N C -1.416 174.093 175.510 -0.002 0.000 0.975 2 N CA -0.464 52.584 53.050 -0.002 0.000 0.928 2 N CB 1.765 40.250 38.487 -0.004 0.000 1.160 2 N HN 0.437 nan 8.380 nan 0.000 0.495 3 I N 2.836 123.402 120.570 -0.006 0.000 2.428 3 I HA 0.390 4.560 4.170 0.000 0.000 0.289 3 I C 0.608 176.714 176.117 -0.020 0.000 1.019 3 I CA -0.522 60.775 61.300 -0.005 0.000 1.351 3 I CB 0.502 38.501 38.000 -0.003 0.000 1.412 3 I HN 0.325 nan 8.210 nan 0.000 0.513 4 I N 6.152 126.711 120.570 -0.018 0.000 2.410 4 I HA 0.356 4.526 4.170 0.000 0.000 0.286 4 I C 0.076 176.177 176.117 -0.027 0.000 1.009 4 I CA -0.398 60.871 61.300 -0.052 0.000 1.111 4 I CB 1.426 39.379 38.000 -0.078 0.000 1.262 4 I HN 0.585 nan 8.210 nan 0.000 0.443 5 Q N 3.346 123.126 119.800 -0.034 0.000 3.105 5 Q HA 0.804 5.144 4.340 0.000 0.000 0.280 5 Q C -0.337 175.655 176.000 -0.015 0.000 1.042 5 Q CA -1.165 54.632 55.803 -0.010 0.000 0.857 5 Q CB 2.673 31.409 28.738 -0.004 0.000 1.468 5 Q HN 0.742 nan 8.270 nan 0.000 0.494 6 G N 1.516 110.318 108.800 0.003 0.000 2.733 6 G HA2 0.294 4.254 3.960 0.000 0.000 0.289 6 G HA3 0.294 4.254 3.960 0.000 0.000 0.289 6 G C -1.118 173.790 174.900 0.013 0.000 1.473 6 G CA -0.577 44.527 45.100 0.007 0.000 1.123 6 G HN 0.531 nan 8.290 nan 0.000 0.544 7 N N 1.747 120.455 118.700 0.014 0.000 2.413 7 N HA 0.205 4.945 4.740 0.000 0.000 0.266 7 N C 0.052 175.587 175.510 0.042 0.000 1.238 7 N CA -0.698 52.367 53.050 0.025 0.000 0.972 7 N CB 1.449 39.947 38.487 0.019 0.000 1.210 7 N HN 0.149 nan 8.380 nan 0.000 0.547 8 L N 0.941 122.206 121.223 0.069 0.000 2.851 8 L HA 0.269 4.609 4.340 0.000 0.000 0.237 8 L C -0.106 176.867 176.870 0.172 0.000 1.257 8 L CA -0.262 54.657 54.840 0.132 0.000 1.061 8 L CB -0.940 41.246 42.059 0.211 0.000 1.372 8 L HN 0.311 nan 8.230 nan 0.000 0.493 9 V N 0.488 120.457 119.914 0.092 0.000 2.353 9 V HA 0.313 4.433 4.120 0.000 0.000 0.264 9 V C 1.540 177.678 176.094 0.073 0.000 1.049 9 V CA -0.025 62.321 62.300 0.075 0.000 0.896 9 V CB 1.048 32.893 31.823 0.038 0.000 1.025 9 V HN 0.519 nan 8.190 nan 0.000 0.475 10 G N 3.140 112.000 108.800 0.100 0.000 2.813 10 G HA2 -0.053 3.907 3.960 0.000 0.000 0.209 10 G HA3 -0.053 3.907 3.960 0.000 0.000 0.209 10 G C 0.777 175.709 174.900 0.052 0.000 1.150 10 G CA 0.033 45.178 45.100 0.075 0.000 0.785 10 G HN 0.590 nan 8.290 nan 0.000 0.535 11 T N 1.076 115.656 114.554 0.045 0.000 2.866 11 T HA 0.354 4.704 4.350 0.000 0.000 0.293 11 T C 1.567 176.282 174.700 0.025 0.000 1.005 11 T CA 1.350 63.468 62.100 0.031 0.000 1.162 11 T CB 0.494 69.375 68.868 0.022 0.000 0.968 11 T HN 0.917 nan 8.240 nan 0.000 0.530 12 G N 2.792 111.606 108.800 0.023 0.000 2.199 12 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 12 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 12 G C 0.171 175.085 174.900 0.023 0.000 0.982 12 G CA -0.180 44.932 45.100 0.019 0.000 0.632 12 G HN 0.669 nan 8.290 nan 0.000 0.529 13 L N 0.132 121.373 121.223 0.031 0.000 2.395 13 L HA 0.530 4.870 4.340 0.000 0.000 0.269 13 L C 0.709 177.609 176.870 0.050 0.000 1.133 13 L CA -0.271 54.592 54.840 0.038 0.000 0.812 13 L CB 1.156 43.237 42.059 0.037 0.000 1.125 13 L HN 0.047 nan 8.230 nan 0.000 0.452 14 K N 3.200 123.642 120.400 0.070 0.000 2.425 14 K HA 0.500 4.820 4.320 0.000 0.000 0.259 14 K C -1.169 175.552 176.600 0.202 0.000 0.978 14 K CA -0.562 55.795 56.287 0.116 0.000 0.883 14 K CB 1.031 33.573 32.500 0.069 0.000 1.110 14 K HN 0.313 nan 8.250 nan 0.000 0.436 15 I N 2.443 123.116 120.570 0.172 0.000 2.441 15 I HA 0.395 4.565 4.170 0.000 0.000 0.295 15 I C 0.640 176.732 176.117 -0.042 0.000 0.994 15 I CA -0.709 60.640 61.300 0.082 0.000 1.144 15 I CB 1.486 39.490 38.000 0.007 0.000 1.314 15 I HN 0.648 nan 8.210 nan 0.000 0.445 16 G N 6.389 114.976 108.800 -0.355 0.000 2.415 16 G HA2 0.773 4.733 3.960 0.000 0.000 0.327 16 G HA3 0.773 4.733 3.960 0.000 0.000 0.327 16 G C -0.861 173.808 174.900 -0.385 0.000 1.182 16 G CA -0.392 44.272 45.100 -0.728 0.000 0.924 16 G HN 0.457 nan 8.290 nan 0.000 0.470 17 I N 1.401 121.787 120.570 -0.307 0.000 2.498 17 I HA 0.353 4.523 4.170 0.000 0.000 0.290 17 I C -0.710 175.250 176.117 -0.261 0.000 1.032 17 I CA -1.095 60.057 61.300 -0.246 0.000 1.073 17 I CB 2.611 40.482 38.000 -0.214 0.000 1.251 17 I HN 0.082 nan 8.210 nan 0.000 0.426 18 V N 6.671 126.443 119.914 -0.237 0.000 2.378 18 V HA 0.457 4.577 4.120 0.000 0.000 0.288 18 V C -0.194 175.731 176.094 -0.281 0.000 1.016 18 V CA -0.632 61.534 62.300 -0.224 0.000 0.840 18 V CB 1.863 33.612 31.823 -0.123 0.000 0.994 18 V HN 0.415 nan 8.190 nan 0.000 0.431 19 V N 3.214 122.855 119.914 -0.455 0.000 2.555 19 V HA 0.762 4.882 4.120 0.000 0.000 0.302 19 V C 0.722 176.648 176.094 -0.280 0.000 1.038 19 V CA -0.534 61.438 62.300 -0.546 0.000 0.887 19 V CB 2.006 33.099 31.823 -1.217 0.000 0.991 19 V HN 0.906 nan 8.190 nan 0.000 0.434 20 G N 2.342 111.120 108.800 -0.037 0.000 2.372 20 G HA2 0.406 4.367 3.960 0.000 0.000 0.283 20 G HA3 0.406 4.367 3.960 0.000 0.000 0.283 20 G C 0.551 175.705 174.900 0.424 0.000 1.177 20 G CA -0.516 44.701 45.100 0.196 0.000 0.842 20 G HN 0.771 nan 8.290 nan 0.000 0.503 21 R N 1.241 122.040 120.500 0.497 0.000 2.115 21 R HA -0.024 4.316 4.340 0.000 0.000 0.226 21 R C 0.495 176.980 176.300 0.308 0.000 1.100 21 R CA 0.074 56.434 56.100 0.433 0.000 0.980 21 R CB -0.103 30.334 30.300 0.229 0.000 0.875 21 R HN 0.453 nan 8.270 nan 0.000 0.445 22 F N 3.237 123.298 119.950 0.183 0.000 2.602 22 F HA -0.088 4.439 4.527 0.000 0.000 0.385 22 F C 0.598 176.490 175.800 0.152 0.000 1.063 22 F CA 0.288 58.374 58.000 0.144 0.000 1.233 22 F CB 0.166 39.247 39.000 0.135 0.000 1.067 22 F HN 0.184 nan 8.300 nan 0.000 0.564 23 N N 2.627 121.510 118.700 0.306 0.000 2.747 23 N HA -0.238 4.502 4.740 0.000 0.000 0.249 23 N C 0.873 176.546 175.510 0.272 0.000 1.107 23 N CA 1.042 54.275 53.050 0.305 0.000 0.707 23 N CB -1.088 37.630 38.487 0.385 0.000 1.054 23 N HN 0.810 nan 8.380 nan 0.000 0.555 24 D N -0.611 119.927 120.400 0.231 0.000 2.311 24 D HA -0.196 4.444 4.640 0.000 0.000 0.212 24 D C 1.557 177.979 176.300 0.204 0.000 0.972 24 D CA 0.509 54.652 54.000 0.238 0.000 0.887 24 D CB -0.674 40.216 40.800 0.150 0.000 0.915 24 D HN 0.520 nan 8.370 nan 0.000 0.497 25 F N 1.030 121.023 119.950 0.072 0.000 2.161 25 F HA -0.170 4.357 4.527 0.000 0.000 0.300 25 F C 2.007 177.847 175.800 0.067 0.000 1.089 25 F CA 1.255 59.286 58.000 0.053 0.000 1.282 25 F CB 0.122 39.145 39.000 0.038 0.000 1.010 25 F HN -0.125 nan 8.300 nan 0.000 0.485 26 I N -0.313 120.409 120.570 0.253 0.000 2.681 26 I HA -0.129 4.041 4.170 0.000 0.000 0.247 26 I C 2.659 178.833 176.117 0.095 0.000 1.091 26 I CA 1.583 62.977 61.300 0.157 0.000 1.442 26 I CB -1.806 36.315 38.000 0.201 0.000 1.219 26 I HN 0.186 nan 8.210 nan 0.000 0.451 27 T N 0.115 114.753 114.554 0.140 0.000 2.737 27 T HA -0.196 4.154 4.350 0.000 0.000 0.269 27 T C 2.043 176.815 174.700 0.119 0.000 1.040 27 T CA 2.044 64.212 62.100 0.113 0.000 1.142 27 T CB -0.879 68.085 68.868 0.160 0.000 0.861 27 T HN 0.400 nan 8.240 nan 0.000 0.456 28 S N 1.608 117.419 115.700 0.185 0.000 2.382 28 S HA -0.057 4.413 4.470 0.000 0.000 0.228 28 S C 2.061 176.699 174.600 0.065 0.000 1.027 28 S CA 0.557 58.873 58.200 0.193 0.000 0.991 28 S CB -0.382 62.907 63.200 0.148 0.000 0.823 28 S HN 0.338 nan 8.310 nan 0.000 0.469 29 K N 1.242 121.643 120.400 0.002 0.000 2.217 29 K HA 0.259 4.579 4.320 0.000 0.000 0.202 29 K C 2.017 178.609 176.600 -0.014 0.000 1.051 29 K CA 0.509 56.779 56.287 -0.027 0.000 0.952 29 K CB -0.612 31.850 32.500 -0.064 0.000 0.736 29 K HN 0.449 nan 8.250 nan 0.000 0.453 30 L N 0.244 121.462 121.223 -0.008 0.000 2.072 30 L HA -0.152 4.188 4.340 0.000 0.000 0.205 30 L C 2.322 179.166 176.870 -0.043 0.000 1.079 30 L CA 0.478 55.300 54.840 -0.030 0.000 0.752 30 L CB -0.423 41.612 42.059 -0.040 0.000 0.906 30 L HN 0.075 nan 8.230 nan 0.000 0.436 31 L N 0.076 121.276 121.223 -0.039 0.000 1.994 31 L HA -0.204 4.136 4.340 0.000 0.000 0.208 31 L C 2.805 179.662 176.870 -0.020 0.000 1.071 31 L CA 2.328 57.134 54.840 -0.056 0.000 0.745 31 L CB -0.702 41.331 42.059 -0.045 0.000 0.892 31 L HN 0.352 nan 8.230 nan 0.000 0.431 32 S N -1.086 114.618 115.700 0.008 0.000 2.399 32 S HA -0.072 4.398 4.470 0.000 0.000 0.231 32 S C 2.086 176.684 174.600 -0.003 0.000 1.022 32 S CA 0.760 58.966 58.200 0.010 0.000 0.983 32 S CB -1.534 61.674 63.200 0.013 0.000 0.803 32 S HN 0.517 nan 8.310 nan 0.000 0.480 33 G N 1.446 110.239 108.800 -0.012 0.000 2.402 33 G HA2 0.125 4.085 3.960 0.000 0.000 0.216 33 G HA3 0.125 4.085 3.960 0.000 0.000 0.216 33 G C 1.672 176.561 174.900 -0.018 0.000 1.162 33 G CA 0.707 45.799 45.100 -0.013 0.000 0.777 33 G HN 0.764 nan 8.290 nan 0.000 0.539 34 A N 0.808 123.607 122.820 -0.035 0.000 1.898 34 A HA -0.015 4.305 4.320 0.000 0.000 0.216 34 A C 2.135 179.700 177.584 -0.031 0.000 1.181 34 A CA 2.012 54.021 52.037 -0.047 0.000 0.620 34 A CB -0.494 18.463 19.000 -0.071 0.000 0.819 34 A HN 0.502 nan 8.150 nan 0.000 0.442 35 E N 0.007 120.195 120.200 -0.020 0.000 2.023 35 E HA -0.313 4.037 4.350 0.000 0.000 0.196 35 E C 1.753 178.360 176.600 0.012 0.000 1.003 35 E CA 1.765 58.163 56.400 -0.004 0.000 0.809 35 E CB -0.337 29.366 29.700 0.006 0.000 0.755 35 E HN 0.577 nan 8.360 nan 0.000 0.449 36 D N -0.292 120.118 120.400 0.016 0.000 2.123 36 D HA -0.178 4.462 4.640 0.000 0.000 0.196 36 D C 1.883 178.215 176.300 0.052 0.000 0.992 36 D CA 1.962 55.979 54.000 0.029 0.000 0.833 36 D CB -0.201 40.613 40.800 0.023 0.000 0.954 36 D HN 0.330 nan 8.370 nan 0.000 0.455 37 A N 0.053 122.900 122.820 0.044 0.000 1.883 37 A HA -0.127 4.193 4.320 0.000 0.000 0.217 37 A C 2.410 180.059 177.584 0.109 0.000 1.186 37 A CA 1.277 53.361 52.037 0.079 0.000 0.624 37 A CB -0.922 18.073 19.000 -0.009 0.000 0.822 37 A HN 0.376 nan 8.150 nan 0.000 0.444 38 L N -0.572 120.667 121.223 0.027 0.000 2.017 38 L HA -0.206 4.134 4.340 0.000 0.000 0.208 38 L C 2.655 179.577 176.870 0.086 0.000 1.073 38 L CA 1.247 56.105 54.840 0.029 0.000 0.745 38 L CB -0.627 41.433 42.059 0.001 0.000 0.894 38 L HN 0.397 nan 8.230 nan 0.000 0.432 39 L N -0.535 120.729 121.223 0.067 0.000 1.989 39 L HA -0.228 4.112 4.340 0.000 0.000 0.211 39 L C 2.654 179.566 176.870 0.069 0.000 1.071 39 L CA 1.429 56.304 54.840 0.059 0.000 0.749 39 L CB -0.655 41.428 42.059 0.040 0.000 0.890 39 L HN 0.250 nan 8.230 nan 0.000 0.431 40 R N -0.833 119.716 120.500 0.083 0.000 2.341 40 R HA -0.125 4.215 4.340 0.000 0.000 0.213 40 R C 1.166 177.455 176.300 -0.018 0.000 1.082 40 R CA 0.672 56.795 56.100 0.038 0.000 1.017 40 R CB -0.274 30.047 30.300 0.034 0.000 0.860 40 R HN 0.477 nan 8.270 nan 0.000 0.473 41 H N -1.523 117.548 119.070 0.002 0.000 2.652 41 H HA 0.189 4.745 4.556 0.000 0.000 0.274 41 H C 1.127 176.458 175.328 0.004 0.000 1.021 41 H CA 0.648 56.697 56.048 0.002 0.000 1.187 41 H CB 1.260 31.024 29.762 0.002 0.000 1.505 41 H HN 0.385 nan 8.280 nan 0.000 0.530 42 G N -0.071 108.779 108.800 0.084 0.000 2.179 42 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 42 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 42 G C 0.012 174.943 174.900 0.051 0.000 0.990 42 G CA 0.133 45.264 45.100 0.052 0.000 0.646 42 G HN 0.190 nan 8.290 nan 0.000 0.517 43 V N 1.504 121.455 119.914 0.063 0.000 2.614 43 V HA 0.439 4.559 4.120 0.000 0.000 0.291 43 V C 0.579 176.696 176.094 0.039 0.000 1.049 43 V CA 0.173 62.502 62.300 0.048 0.000 1.038 43 V CB 1.605 33.455 31.823 0.045 0.000 0.980 43 V HN 0.411 nan 8.190 nan 0.000 0.481 44 D N 2.923 123.344 120.400 0.035 0.000 2.312 44 D HA 0.105 4.745 4.640 0.000 0.000 0.252 44 D C 1.290 177.610 176.300 0.033 0.000 1.150 44 D CA 0.278 54.296 54.000 0.030 0.000 0.870 44 D CB 1.712 42.527 40.800 0.026 0.000 1.153 44 D HN 0.629 nan 8.370 nan 0.000 0.457 45 T N 2.937 117.510 114.554 0.031 0.000 2.760 45 T HA -0.257 4.093 4.350 0.000 0.000 0.269 45 T C 1.205 175.927 174.700 0.037 0.000 1.047 45 T CA 2.156 64.275 62.100 0.032 0.000 1.139 45 T CB -0.317 68.569 68.868 0.029 0.000 0.855 45 T HN 0.498 nan 8.240 nan 0.000 0.471 46 N N 0.724 119.445 118.700 0.035 0.000 2.457 46 N HA 0.019 4.759 4.740 0.000 0.000 0.180 46 N C 0.953 176.491 175.510 0.048 0.000 1.050 46 N CA 0.759 53.832 53.050 0.038 0.000 0.906 46 N CB 0.112 38.617 38.487 0.030 0.000 0.968 46 N HN 0.393 nan 8.380 nan 0.000 0.445 47 D N 0.265 120.694 120.400 0.049 0.000 2.319 47 D HA 0.110 4.750 4.640 0.000 0.000 0.230 47 D C -0.239 176.118 176.300 0.094 0.000 1.094 47 D CA 0.361 54.399 54.000 0.064 0.000 0.856 47 D CB 0.337 41.168 40.800 0.051 0.000 0.915 47 D HN 0.326 nan 8.370 nan 0.000 0.517 48 I N 1.323 121.941 120.570 0.079 0.000 2.382 48 I HA 0.164 4.334 4.170 0.000 0.000 0.286 48 I C -0.492 175.666 176.117 0.069 0.000 1.002 48 I CA -0.735 60.605 61.300 0.066 0.000 1.135 48 I CB 1.717 39.734 38.000 0.029 0.000 1.288 48 I HN -0.385 nan 8.210 nan 0.000 0.448 49 D N 6.526 126.972 120.400 0.076 0.000 2.256 49 D HA 0.420 5.060 4.640 0.000 0.000 0.240 49 D C -0.498 175.771 176.300 -0.053 0.000 1.062 49 D CA -0.225 53.811 54.000 0.061 0.000 0.832 49 D CB 2.910 43.818 40.800 0.181 0.000 1.135 49 D HN 0.049 nan 8.370 nan 0.000 0.484 50 V N 1.250 121.147 119.914 -0.028 0.000 2.417 50 V HA 0.708 4.828 4.120 0.000 0.000 0.291 50 V C -0.016 176.038 176.094 -0.067 0.000 1.024 50 V CA -0.801 61.437 62.300 -0.103 0.000 0.861 50 V CB 1.544 33.313 31.823 -0.090 0.000 0.985 50 V HN 0.690 nan 8.190 nan 0.000 0.436 51 A N 4.484 127.217 122.820 -0.145 0.000 2.318 51 A HA 0.780 5.100 4.320 0.000 0.000 0.317 51 A C -1.409 176.106 177.584 -0.114 0.000 1.159 51 A CA -0.507 51.508 52.037 -0.037 0.000 0.799 51 A CB 0.687 19.683 19.000 -0.006 0.000 1.194 51 A HN 0.802 nan 8.150 nan 0.000 0.479 52 W N 2.057 123.378 121.300 0.036 0.000 2.390 52 W HA 0.518 5.178 4.660 0.000 0.000 0.312 52 W C 0.123 176.677 176.519 0.059 0.000 1.123 52 W CA -0.197 57.173 57.345 0.043 0.000 1.202 52 W CB 1.956 31.438 29.460 0.037 0.000 1.251 52 W HN 0.705 nan 8.180 nan 0.000 0.511 53 V N 1.655 121.745 119.914 0.293 0.000 3.001 53 V HA 0.561 4.681 4.120 0.000 0.000 0.314 53 V C -2.307 173.936 176.094 0.247 0.000 1.099 53 V CA -2.711 59.721 62.300 0.221 0.000 0.989 53 V CB 1.788 33.708 31.823 0.162 0.000 1.040 53 V HN 0.308 nan 8.190 nan 0.000 0.434 54 P HA 0.059 nan 4.420 nan 0.000 0.208 54 P C 0.662 178.132 177.300 0.284 0.000 1.180 54 P CA 2.314 65.539 63.100 0.209 0.000 0.935 54 P CB -0.063 31.731 31.700 0.157 0.000 0.785 55 G N -3.310 105.642 108.800 0.254 0.000 3.042 55 G HA2 0.482 4.442 3.960 0.000 0.000 0.278 55 G HA3 0.482 4.442 3.960 0.000 0.000 0.278 55 G C 0.544 175.547 174.900 0.172 0.000 1.371 55 G CA 0.063 45.313 45.100 0.250 0.000 1.009 55 G HN 0.159 nan 8.290 nan 0.000 0.523 56 A N -0.876 122.007 122.820 0.106 0.000 2.019 56 A HA 0.063 4.383 4.320 0.000 0.000 0.219 56 A C 1.947 179.585 177.584 0.090 0.000 1.164 56 A CA 1.522 53.598 52.037 0.066 0.000 0.644 56 A CB -0.532 18.468 19.000 -0.001 0.000 0.805 56 A HN 0.625 nan 8.150 nan 0.000 0.449 57 F N 0.650 120.593 119.950 -0.012 0.000 2.216 57 F HA -0.118 4.409 4.527 0.000 0.000 0.300 57 F C 1.993 177.811 175.800 0.030 0.000 1.085 57 F CA 1.936 59.934 58.000 -0.003 0.000 1.326 57 F CB 0.068 39.062 39.000 -0.010 0.000 1.027 57 F HN 0.244 nan 8.300 nan 0.000 0.497 58 E N 0.208 120.561 120.200 0.254 0.000 2.216 58 E HA -0.063 4.287 4.350 0.000 0.000 0.192 58 E C 2.286 178.984 176.600 0.163 0.000 0.988 58 E CA 0.690 57.204 56.400 0.189 0.000 0.834 58 E CB -0.300 29.489 29.700 0.148 0.000 0.772 58 E HN 0.416 nan 8.360 nan 0.000 0.479 59 I N 1.291 121.926 120.570 0.107 0.000 2.113 59 I HA -0.281 3.889 4.170 0.000 0.000 0.242 59 I C -0.756 175.401 176.117 0.066 0.000 1.064 59 I CA 1.473 62.814 61.300 0.068 0.000 1.320 59 I CB -1.456 36.562 38.000 0.030 0.000 1.028 59 I HN 0.138 nan 8.210 nan 0.000 0.406 60 P HA -0.227 nan 4.420 nan 0.000 0.216 60 P C 1.764 179.108 177.300 0.075 0.000 1.153 60 P CA 1.540 64.651 63.100 0.019 0.000 0.858 60 P CB -0.142 31.530 31.700 -0.046 0.000 0.789 61 F N 0.654 120.593 119.950 -0.018 0.000 2.095 61 F HA -0.239 4.288 4.527 0.000 0.000 0.298 61 F C 2.180 177.986 175.800 0.010 0.000 1.104 61 F CA 1.960 59.965 58.000 0.008 0.000 1.232 61 F CB -0.819 38.207 39.000 0.042 0.000 0.987 61 F HN -0.137 nan 8.300 nan 0.000 0.475 62 A N 0.169 123.145 122.820 0.260 0.000 1.897 62 A HA 0.025 4.345 4.320 0.000 0.000 0.215 62 A C 2.362 179.940 177.584 -0.011 0.000 1.181 62 A CA 1.459 53.570 52.037 0.123 0.000 0.620 62 A CB -1.522 17.569 19.000 0.152 0.000 0.821 62 A HN 0.512 nan 8.150 nan 0.000 0.443 63 A N 0.099 122.910 122.820 -0.015 0.000 1.902 63 A HA -0.190 4.130 4.320 0.000 0.000 0.217 63 A C 2.115 179.661 177.584 -0.064 0.000 1.181 63 A CA 2.144 54.149 52.037 -0.053 0.000 0.623 63 A CB -0.451 18.525 19.000 -0.040 0.000 0.818 63 A HN 0.576 nan 8.150 nan 0.000 0.443 64 K N -0.101 120.250 120.400 -0.082 0.000 2.025 64 K HA -0.132 4.188 4.320 0.000 0.000 0.207 64 K C 2.027 178.562 176.600 -0.108 0.000 1.049 64 K CA 1.626 57.855 56.287 -0.097 0.000 0.933 64 K CB -0.177 32.247 32.500 -0.126 0.000 0.714 64 K HN 0.393 nan 8.250 nan 0.000 0.438 65 K N 0.134 120.432 120.400 -0.170 0.000 2.057 65 K HA -0.120 4.200 4.320 0.000 0.000 0.207 65 K C 2.223 178.807 176.600 -0.028 0.000 1.049 65 K CA 1.809 58.011 56.287 -0.141 0.000 0.931 65 K CB -0.125 32.245 32.500 -0.217 0.000 0.714 65 K HN 0.282 nan 8.250 nan 0.000 0.440 66 M N 0.172 119.770 119.600 -0.003 0.000 2.132 66 M HA -0.127 4.353 4.480 0.000 0.000 0.263 66 M C 2.462 178.874 176.300 0.186 0.000 1.065 66 M CA 1.429 56.787 55.300 0.098 0.000 1.122 66 M CB -0.415 32.147 32.600 -0.063 0.000 1.365 66 M HN 0.171 nan 8.290 nan 0.000 0.411 67 A N 0.254 123.119 122.820 0.074 0.000 1.930 67 A HA -0.160 4.160 4.320 0.000 0.000 0.217 67 A C 1.879 179.507 177.584 0.073 0.000 1.175 67 A CA 1.555 53.648 52.037 0.094 0.000 0.627 67 A CB -0.651 18.362 19.000 0.021 0.000 0.815 67 A HN 0.525 nan 8.150 nan 0.000 0.443 68 E N -0.512 119.705 120.200 0.029 0.000 2.204 68 E HA -0.137 4.213 4.350 0.000 0.000 0.195 68 E C 2.011 178.617 176.600 0.010 0.000 0.990 68 E CA 1.394 57.797 56.400 0.004 0.000 0.821 68 E CB -0.286 29.397 29.700 -0.027 0.000 0.750 68 E HN 0.845 nan 8.360 nan 0.000 0.477 69 T N -1.104 113.470 114.554 0.033 0.000 3.098 69 T HA -0.102 4.248 4.350 0.000 0.000 0.266 69 T C 0.943 175.618 174.700 -0.041 0.000 1.145 69 T CA 0.638 62.737 62.100 -0.002 0.000 1.092 69 T CB -0.252 68.620 68.868 0.006 0.000 0.908 69 T HN 0.108 nan 8.240 nan 0.000 0.526 70 K N 0.014 120.408 120.400 -0.009 0.000 3.185 70 K HA -0.260 4.060 4.320 0.000 0.000 0.298 70 K C 1.175 177.715 176.600 -0.100 0.000 1.178 70 K CA 1.274 57.546 56.287 -0.025 0.000 0.882 70 K CB -1.013 31.472 32.500 -0.025 0.000 1.218 70 K HN 0.586 nan 8.250 nan 0.000 0.454 71 K N 0.311 120.567 120.400 -0.240 0.000 2.459 71 K HA -0.023 4.297 4.320 0.000 0.000 0.193 71 K C -0.299 175.923 176.600 -0.629 0.000 1.030 71 K CA 0.580 56.569 56.287 -0.497 0.000 1.026 71 K CB 0.275 32.331 32.500 -0.741 0.000 0.809 71 K HN 0.159 nan 8.250 nan 0.000 0.504 72 Y N -0.193 120.102 120.300 -0.008 0.000 2.485 72 Y HA 0.211 4.761 4.550 0.000 0.000 0.345 72 Y C 0.555 176.452 175.900 -0.005 0.000 0.998 72 Y CA -1.210 56.886 58.100 -0.008 0.000 1.059 72 Y CB 1.667 40.120 38.460 -0.012 0.000 1.234 72 Y HN -0.115 nan 8.280 nan 0.000 0.461 73 D N 1.019 121.515 120.400 0.161 0.000 2.249 73 D HA 0.247 4.887 4.640 0.000 0.000 0.205 73 D C 0.184 176.531 176.300 0.079 0.000 0.962 73 D CA 0.937 54.991 54.000 0.090 0.000 0.860 73 D CB 0.507 41.346 40.800 0.064 0.000 0.955 73 D HN 0.527 nan 8.370 nan 0.000 0.505 74 A N -0.030 122.840 122.820 0.084 0.000 2.608 74 A HA 0.632 4.952 4.320 0.000 0.000 0.292 74 A C -1.597 175.981 177.584 -0.010 0.000 1.066 74 A CA -0.597 51.460 52.037 0.033 0.000 0.676 74 A CB 1.217 20.226 19.000 0.014 0.000 1.277 74 A HN 0.002 nan 8.150 nan 0.000 0.413 75 I N 1.314 121.856 120.570 -0.047 0.000 2.498 75 I HA 0.419 4.589 4.170 0.000 0.000 0.290 75 I C -0.989 175.072 176.117 -0.093 0.000 1.032 75 I CA -0.426 60.804 61.300 -0.115 0.000 1.073 75 I CB 1.915 39.838 38.000 -0.128 0.000 1.251 75 I HN 0.516 nan 8.210 nan 0.000 0.426 76 I N 5.130 125.627 120.570 -0.122 0.000 2.354 76 I HA 0.264 4.434 4.170 0.000 0.000 0.292 76 I C 0.216 176.260 176.117 -0.122 0.000 0.989 76 I CA -0.415 60.821 61.300 -0.106 0.000 1.188 76 I CB 1.861 39.793 38.000 -0.114 0.000 1.342 76 I HN 0.545 nan 8.210 nan 0.000 0.457 77 T N 4.752 119.250 114.554 -0.093 0.000 2.795 77 T HA 0.671 5.021 4.350 0.000 0.000 0.282 77 T C -0.636 173.982 174.700 -0.137 0.000 0.980 77 T CA -0.706 61.335 62.100 -0.098 0.000 1.012 77 T CB 1.422 70.274 68.868 -0.027 0.000 0.936 77 T HN 0.152 nan 8.240 nan 0.000 0.457 78 L N 2.958 124.086 121.223 -0.158 0.000 2.376 78 L HA 0.876 5.216 4.340 0.000 0.000 0.275 78 L C 0.385 177.178 176.870 -0.128 0.000 0.987 78 L CA -0.117 54.625 54.840 -0.163 0.000 0.828 78 L CB 1.495 43.444 42.059 -0.182 0.000 1.249 78 L HN 1.180 nan 8.230 nan 0.000 0.409 79 G N 1.011 109.745 108.800 -0.109 0.000 2.660 79 G HA2 0.678 4.638 3.960 0.000 0.000 0.290 79 G HA3 0.678 4.638 3.960 0.000 0.000 0.290 79 G C -1.549 173.335 174.900 -0.026 0.000 1.432 79 G CA -0.432 44.643 45.100 -0.042 0.000 0.807 79 G HN 0.279 nan 8.290 nan 0.000 0.485 80 T N 0.441 115.020 114.554 0.042 0.000 3.066 80 T HA 0.463 4.813 4.350 0.000 0.000 0.318 80 T C -0.853 173.897 174.700 0.082 0.000 0.979 80 T CA -0.261 61.879 62.100 0.066 0.000 1.025 80 T CB 1.382 70.323 68.868 0.121 0.000 1.002 80 T HN 0.508 nan 8.240 nan 0.000 0.453 81 V N 5.450 125.390 119.914 0.044 0.000 2.357 81 V HA 0.536 4.656 4.120 0.000 0.000 0.284 81 V C -0.109 176.116 176.094 0.219 0.000 1.018 81 V CA -0.750 61.575 62.300 0.040 0.000 0.841 81 V CB 1.126 32.882 31.823 -0.112 0.000 0.991 81 V HN 0.779 nan 8.190 nan 0.000 0.437 82 I N 4.569 125.275 120.570 0.225 0.000 2.377 82 I HA 0.494 4.664 4.170 0.000 0.000 0.293 82 I C 0.581 176.805 176.117 0.179 0.000 0.987 82 I CA -0.653 60.770 61.300 0.206 0.000 1.185 82 I CB 1.448 39.534 38.000 0.144 0.000 1.341 82 I HN 0.598 nan 8.210 nan 0.000 0.455 83 R N 3.944 124.378 120.500 -0.110 0.000 2.640 83 R HA 0.299 4.639 4.340 0.000 0.000 0.270 83 R C 0.229 176.463 176.300 -0.108 0.000 1.024 83 R CA 0.449 56.311 56.100 -0.396 0.000 1.085 83 R CB 0.585 30.356 30.300 -0.882 0.000 0.963 83 R HN 0.892 nan 8.270 nan 0.000 0.426 84 G N 0.864 109.644 108.800 -0.034 0.000 3.211 84 G HA2 0.440 4.401 3.960 0.000 0.000 0.167 84 G HA3 0.440 4.401 3.960 0.000 0.000 0.167 84 G C -0.057 174.840 174.900 -0.004 0.000 1.212 84 G CA 0.070 45.180 45.100 0.017 0.000 0.928 84 G HN 0.667 nan 8.290 nan 0.000 0.607 85 A N -1.109 121.724 122.820 0.022 0.000 2.132 85 A HA 0.397 4.717 4.320 0.000 0.000 0.213 85 A C 1.536 179.138 177.584 0.030 0.000 1.154 85 A CA 1.853 53.898 52.037 0.015 0.000 0.753 85 A CB -0.668 18.341 19.000 0.016 0.000 0.826 85 A HN 1.029 nan 8.150 nan 0.000 0.469 86 T N -4.379 110.212 114.554 0.061 0.000 2.870 86 T HA 0.389 4.739 4.350 0.000 0.000 0.277 86 T C 0.941 175.707 174.700 0.111 0.000 1.000 86 T CA 0.418 62.572 62.100 0.091 0.000 0.982 86 T CB 0.918 69.857 68.868 0.117 0.000 1.249 86 T HN 0.277 nan 8.240 nan 0.000 0.589 87 T N -2.606 112.029 114.554 0.135 0.000 3.129 87 T HA 0.037 4.387 4.350 0.000 0.000 0.251 87 T C 1.513 176.230 174.700 0.029 0.000 1.117 87 T CA 0.798 62.931 62.100 0.054 0.000 1.034 87 T CB -0.864 68.023 68.868 0.032 0.000 0.968 87 T HN 0.800 nan 8.240 nan 0.000 0.526 88 H N 1.005 120.155 119.070 0.134 0.000 2.325 88 H HA -0.246 4.310 4.556 0.000 0.000 0.293 88 H C 1.755 177.137 175.328 0.090 0.000 1.106 88 H CA 2.451 58.614 56.048 0.193 0.000 1.247 88 H CB -0.867 28.978 29.762 0.139 0.000 1.359 88 H HN 0.550 nan 8.280 nan 0.000 0.488 89 Y N 1.408 121.675 120.300 -0.056 0.000 2.096 89 Y HA -0.359 4.191 4.550 0.000 0.000 0.278 89 Y C 2.092 177.861 175.900 -0.218 0.000 1.192 89 Y CA 2.307 60.328 58.100 -0.132 0.000 1.143 89 Y CB -0.553 37.868 38.460 -0.066 0.000 0.963 89 Y HN 0.346 nan 8.280 nan 0.000 0.505 90 D N -0.568 119.713 120.400 -0.197 0.000 2.103 90 D HA -0.240 4.400 4.640 0.000 0.000 0.190 90 D C 2.018 178.038 176.300 -0.467 0.000 0.997 90 D CA 2.272 56.025 54.000 -0.411 0.000 0.833 90 D CB -0.896 39.569 40.800 -0.558 0.000 0.961 90 D HN 0.477 nan 8.370 nan 0.000 0.447 91 Y N 0.895 121.151 120.300 -0.074 0.000 2.145 91 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 91 Y C 2.684 178.548 175.900 -0.061 0.000 1.145 91 Y CA 0.222 58.296 58.100 -0.042 0.000 1.148 91 Y CB -1.173 37.294 38.460 0.011 0.000 0.981 91 Y HN -0.160 nan 8.280 nan 0.000 0.507 92 V N -1.156 118.722 119.914 -0.061 0.000 2.287 92 V HA -0.356 3.764 4.120 0.000 0.000 0.248 92 V C 2.465 178.471 176.094 -0.147 0.000 1.053 92 V CA 1.845 64.114 62.300 -0.051 0.000 1.027 92 V CB -1.155 30.528 31.823 -0.233 0.000 0.646 92 V HN 0.552 nan 8.190 nan 0.000 0.447 93 C N -0.068 119.058 119.300 -0.291 0.000 2.432 93 C HA -0.133 4.327 4.460 0.000 0.000 0.277 93 C C 2.742 177.629 174.990 -0.171 0.000 1.249 93 C CA 0.986 59.839 59.018 -0.274 0.000 1.725 93 C CB -1.464 25.981 27.740 -0.492 0.000 2.028 93 C HN 0.624 nan 8.230 nan 0.000 0.477 94 N N 0.757 119.356 118.700 -0.167 0.000 2.039 94 N HA -0.121 4.619 4.740 0.000 0.000 0.193 94 N C 1.700 177.124 175.510 -0.144 0.000 1.044 94 N CA 1.297 54.271 53.050 -0.127 0.000 0.847 94 N CB -0.471 37.974 38.487 -0.071 0.000 1.030 94 N HN 0.512 nan 8.380 nan 0.000 0.422 95 E N 1.242 121.350 120.200 -0.155 0.000 2.085 95 E HA -0.118 4.232 4.350 0.000 0.000 0.194 95 E C 1.914 178.326 176.600 -0.314 0.000 0.994 95 E CA 0.803 57.029 56.400 -0.290 0.000 0.801 95 E CB -0.444 28.920 29.700 -0.560 0.000 0.743 95 E HN 0.336 nan 8.360 nan 0.000 0.453 96 A N 1.468 124.140 122.820 -0.247 0.000 1.845 96 A HA -0.121 4.199 4.320 0.000 0.000 0.215 96 A C 2.457 179.982 177.584 -0.099 0.000 1.195 96 A CA 2.483 54.436 52.037 -0.139 0.000 0.616 96 A CB -0.846 18.134 19.000 -0.034 0.000 0.832 96 A HN 0.285 nan 8.150 nan 0.000 0.443 97 A N -0.535 122.202 122.820 -0.138 0.000 1.933 97 A HA -0.186 4.134 4.320 0.000 0.000 0.218 97 A C 2.133 179.512 177.584 -0.340 0.000 1.175 97 A CA 2.146 53.935 52.037 -0.413 0.000 0.628 97 A CB -0.466 18.206 19.000 -0.546 0.000 0.814 97 A HN 0.582 nan 8.150 nan 0.000 0.444 98 K N -0.828 119.431 120.400 -0.235 0.000 2.002 98 K HA -0.100 4.220 4.320 0.000 0.000 0.209 98 K C 2.060 178.564 176.600 -0.161 0.000 1.048 98 K CA 1.463 57.639 56.287 -0.185 0.000 0.930 98 K CB -0.530 31.879 32.500 -0.151 0.000 0.714 98 K HN 0.381 nan 8.250 nan 0.000 0.438 99 G N 0.940 109.645 108.800 -0.159 0.000 2.408 99 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 99 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 99 G C 1.484 176.327 174.900 -0.096 0.000 1.150 99 G CA 0.675 45.702 45.100 -0.123 0.000 0.776 99 G HN 0.258 nan 8.290 nan 0.000 0.542 100 I N 1.233 121.747 120.570 -0.093 0.000 2.361 100 I HA -0.158 4.012 4.170 0.000 0.000 0.251 100 I C 3.163 179.232 176.117 -0.080 0.000 1.133 100 I CA 0.853 62.122 61.300 -0.050 0.000 1.413 100 I CB -0.060 37.960 38.000 0.034 0.000 1.073 100 I HN 0.263 nan 8.210 nan 0.000 0.424 101 A N -0.221 122.518 122.820 -0.136 0.000 1.898 101 A HA -0.208 4.112 4.320 0.000 0.000 0.214 101 A C 2.273 179.799 177.584 -0.096 0.000 1.183 101 A CA 1.101 53.060 52.037 -0.131 0.000 0.622 101 A CB -0.485 18.410 19.000 -0.176 0.000 0.824 101 A HN 0.404 nan 8.150 nan 0.000 0.444 102 Q N -0.751 118.993 119.800 -0.093 0.000 2.297 102 Q HA -0.011 4.329 4.340 0.000 0.000 0.204 102 Q C 2.150 178.112 176.000 -0.063 0.000 0.962 102 Q CA 0.835 56.593 55.803 -0.074 0.000 0.879 102 Q CB -0.231 28.465 28.738 -0.071 0.000 0.947 102 Q HN 0.659 nan 8.270 nan 0.000 0.462 103 A N 0.779 123.562 122.820 -0.062 0.000 1.858 103 A HA -0.163 4.157 4.320 0.000 0.000 0.216 103 A C 2.250 179.807 177.584 -0.046 0.000 1.190 103 A CA 1.695 53.700 52.037 -0.053 0.000 0.617 103 A CB -0.967 18.003 19.000 -0.050 0.000 0.827 103 A HN 0.483 nan 8.150 nan 0.000 0.443 104 A N 0.013 122.806 122.820 -0.044 0.000 1.933 104 A HA -0.237 4.083 4.320 0.000 0.000 0.218 104 A C 2.044 179.601 177.584 -0.044 0.000 1.175 104 A CA 1.831 53.846 52.037 -0.038 0.000 0.628 104 A CB -0.910 18.068 19.000 -0.037 0.000 0.814 104 A HN 0.759 nan 8.150 nan 0.000 0.444 105 N N -0.394 118.274 118.700 -0.054 0.000 2.025 105 N HA -0.207 4.533 4.740 0.000 0.000 0.194 105 N C 1.887 177.368 175.510 -0.049 0.000 1.044 105 N CA 2.618 55.633 53.050 -0.057 0.000 0.851 105 N CB -0.251 38.199 38.487 -0.061 0.000 1.036 105 N HN 0.547 nan 8.380 nan 0.000 0.422 106 T N -3.201 111.326 114.554 -0.045 0.000 2.995 106 T HA -0.029 4.321 4.350 0.000 0.000 0.269 106 T C 1.868 176.548 174.700 -0.033 0.000 1.091 106 T CA 1.418 63.495 62.100 -0.039 0.000 1.128 106 T CB -0.260 68.584 68.868 -0.040 0.000 0.891 106 T HN 0.091 nan 8.240 nan 0.000 0.492 107 T N -0.338 114.198 114.554 -0.031 0.000 3.037 107 T HA 0.412 4.762 4.350 0.000 0.000 0.252 107 T C 1.699 176.392 174.700 -0.013 0.000 1.073 107 T CA 1.049 63.136 62.100 -0.021 0.000 1.091 107 T CB -0.751 68.106 68.868 -0.017 0.000 0.935 107 T HN 0.758 nan 8.240 nan 0.000 0.488 108 G N 0.744 109.532 108.800 -0.020 0.000 2.234 108 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 108 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 108 G C 0.244 175.144 174.900 0.001 0.000 0.987 108 G CA 0.395 45.486 45.100 -0.015 0.000 0.625 108 G HN 0.599 nan 8.290 nan 0.000 0.532 109 V N 2.110 122.028 119.914 0.006 0.000 2.509 109 V HA 0.473 4.593 4.120 0.000 0.000 0.284 109 V C -1.699 174.401 176.094 0.011 0.000 1.047 109 V CA -1.641 60.673 62.300 0.022 0.000 0.952 109 V CB 1.532 33.379 31.823 0.039 0.000 0.988 109 V HN 0.085 nan 8.190 nan 0.000 0.469 110 P HA 0.151 nan 4.420 nan 0.000 0.267 110 P C -0.820 176.480 177.300 -0.000 0.000 1.205 110 P CA 0.125 63.230 63.100 0.009 0.000 0.765 110 P CB 0.518 32.231 31.700 0.022 0.000 0.828 111 V N 5.839 125.749 119.914 -0.007 0.000 2.349 111 V HA 0.212 4.332 4.120 0.000 0.000 0.284 111 V C 0.208 176.310 176.094 0.013 0.000 1.014 111 V CA -0.725 61.570 62.300 -0.009 0.000 0.826 111 V CB 1.051 32.864 31.823 -0.016 0.000 1.009 111 V HN 0.401 nan 8.190 nan 0.000 0.431 112 I N 4.653 125.229 120.570 0.009 0.000 2.533 112 I HA 0.147 4.317 4.170 0.000 0.000 0.284 112 I C 0.059 176.225 176.117 0.083 0.000 1.109 112 I CA -0.066 61.253 61.300 0.033 0.000 1.412 112 I CB 0.276 38.272 38.000 -0.008 0.000 1.396 112 I HN 0.523 nan 8.210 nan 0.000 0.543 113 F N 6.252 126.169 119.950 -0.056 0.000 2.464 113 F HA 0.504 5.031 4.527 0.000 0.000 0.353 113 F C 0.906 176.674 175.800 -0.053 0.000 1.191 113 F CA -0.948 57.017 58.000 -0.058 0.000 1.147 113 F CB 0.413 39.380 39.000 -0.055 0.000 1.294 113 F HN 0.486 nan 8.300 nan 0.000 0.583 114 G N 7.574 116.152 108.800 -0.371 0.000 4.433 114 G HA2 0.289 4.250 3.960 0.000 0.000 0.304 114 G HA3 0.289 4.250 3.960 0.000 0.000 0.304 114 G C -0.163 174.451 174.900 -0.475 0.000 1.254 114 G CA -0.258 44.609 45.100 -0.389 0.000 0.999 114 G HN 0.535 nan 8.290 nan 0.000 0.576 115 I N 1.462 121.511 120.570 -0.868 0.000 2.304 115 I HA 0.173 4.343 4.170 0.000 0.000 0.291 115 I C -0.066 175.783 176.117 -0.447 0.000 1.018 115 I CA -0.724 60.242 61.300 -0.558 0.000 1.260 115 I CB 1.975 39.713 38.000 -0.436 0.000 1.390 115 I HN -0.233 nan 8.210 nan 0.000 0.475 116 V N 5.967 125.751 119.914 -0.216 0.000 2.427 116 V HA 0.140 4.260 4.120 0.000 0.000 0.268 116 V C 0.523 176.598 176.094 -0.032 0.000 1.046 116 V CA -0.098 62.138 62.300 -0.106 0.000 0.970 116 V CB 1.032 32.829 31.823 -0.044 0.000 1.001 116 V HN 0.830 nan 8.190 nan 0.000 0.476 117 T N 1.178 115.739 114.554 0.012 0.000 2.842 117 T HA 0.621 4.971 4.350 0.000 0.000 0.308 117 T C -0.166 174.651 174.700 0.196 0.000 1.041 117 T CA -0.555 61.612 62.100 0.113 0.000 0.964 117 T CB 1.136 70.038 68.868 0.056 0.000 0.972 117 T HN 0.746 nan 8.240 nan 0.000 0.460 118 T N 0.078 114.759 114.554 0.211 0.000 2.910 118 T HA 0.557 4.907 4.350 0.000 0.000 0.287 118 T C 0.548 175.263 174.700 0.025 0.000 1.050 118 T CA -0.885 61.284 62.100 0.114 0.000 1.011 118 T CB 1.901 70.811 68.868 0.071 0.000 1.195 118 T HN 0.287 nan 8.240 nan 0.000 0.540 119 E N 0.791 120.968 120.200 -0.037 0.000 2.250 119 E HA 0.130 4.480 4.350 0.000 0.000 0.192 119 E C 0.208 176.763 176.600 -0.076 0.000 0.986 119 E CA 0.684 57.013 56.400 -0.119 0.000 0.849 119 E CB -0.068 29.579 29.700 -0.088 0.000 0.797 119 E HN 0.809 nan 8.360 nan 0.000 0.482 120 N N -1.722 116.964 118.700 -0.022 0.000 2.934 120 N HA 0.232 4.972 4.740 0.000 0.000 0.253 120 N C 0.420 175.943 175.510 0.022 0.000 1.466 120 N CA -0.638 52.409 53.050 -0.005 0.000 0.858 120 N CB 0.344 38.824 38.487 -0.012 0.000 1.459 120 N HN -0.266 nan 8.380 nan 0.000 0.532 121 I N -0.339 120.243 120.570 0.021 0.000 2.264 121 I HA -0.221 3.949 4.170 0.000 0.000 0.248 121 I C 2.219 178.362 176.117 0.044 0.000 1.111 121 I CA 1.401 62.721 61.300 0.033 0.000 1.382 121 I CB -0.217 37.780 38.000 -0.004 0.000 1.060 121 I HN 0.706 nan 8.210 nan 0.000 0.418 122 E N 0.786 121.002 120.200 0.028 0.000 2.077 122 E HA -0.273 4.078 4.350 0.000 0.000 0.193 122 E C 2.184 178.807 176.600 0.038 0.000 0.989 122 E CA 1.345 57.764 56.400 0.033 0.000 0.800 122 E CB 0.025 29.737 29.700 0.020 0.000 0.746 122 E HN 0.573 nan 8.360 nan 0.000 0.452 123 Q N -0.410 119.409 119.800 0.032 0.000 2.224 123 Q HA -0.101 4.239 4.340 0.000 0.000 0.203 123 Q C 2.029 178.055 176.000 0.044 0.000 0.970 123 Q CA 0.951 56.774 55.803 0.033 0.000 0.865 123 Q CB -0.006 28.748 28.738 0.027 0.000 0.922 123 Q HN 0.240 nan 8.270 nan 0.000 0.445 124 A N 1.218 124.073 122.820 0.059 0.000 1.855 124 A HA -0.133 4.187 4.320 0.000 0.000 0.215 124 A C 2.030 179.662 177.584 0.079 0.000 1.191 124 A CA 0.942 53.024 52.037 0.074 0.000 0.613 124 A CB -0.531 18.531 19.000 0.102 0.000 0.829 124 A HN 0.274 nan 8.150 nan 0.000 0.442 125 I N -0.535 120.091 120.570 0.095 0.000 2.361 125 I HA -0.247 3.923 4.170 0.000 0.000 0.251 125 I C 2.477 178.631 176.117 0.061 0.000 1.133 125 I CA 1.635 62.995 61.300 0.099 0.000 1.413 125 I CB -0.369 37.704 38.000 0.121 0.000 1.073 125 I HN 0.512 nan 8.210 nan 0.000 0.424 126 E N 1.251 121.480 120.200 0.049 0.000 2.118 126 E HA -0.206 4.144 4.350 0.000 0.000 0.195 126 E C 1.859 178.474 176.600 0.025 0.000 0.992 126 E CA 1.196 57.616 56.400 0.033 0.000 0.804 126 E CB 0.155 29.873 29.700 0.029 0.000 0.741 126 E HN 0.413 nan 8.360 nan 0.000 0.458 127 R N -1.113 119.402 120.500 0.025 0.000 2.393 127 R HA 0.261 4.601 4.340 0.000 0.000 0.244 127 R C 0.371 176.674 176.300 0.006 0.000 0.920 127 R CA 0.381 56.487 56.100 0.011 0.000 1.076 127 R CB 1.063 31.366 30.300 0.005 0.000 1.119 127 R HN -0.049 nan 8.270 nan 0.000 0.524 128 A N 0.597 123.427 122.820 0.017 0.000 2.713 128 A HA 0.491 4.811 4.320 0.000 0.000 0.296 128 A C 0.718 178.304 177.584 0.003 0.000 1.255 128 A CA 0.027 52.070 52.037 0.010 0.000 0.955 128 A CB 0.199 19.215 19.000 0.026 0.000 1.149 128 A HN 0.277 nan 8.150 nan 0.000 0.538 129 G N -0.890 107.912 108.800 0.004 0.000 2.245 129 G HA2 -0.030 3.930 3.960 0.000 0.000 0.130 129 G HA3 -0.030 3.930 3.960 0.000 0.000 0.130 129 G C 0.100 175.005 174.900 0.009 0.000 1.040 129 G CA 0.178 45.279 45.100 0.002 0.000 0.713 129 G HN 0.596 nan 8.290 nan 0.000 0.488 130 T N -0.703 113.859 114.554 0.013 0.000 2.501 130 T HA 0.384 4.734 4.350 0.000 0.000 0.201 130 T C 1.710 176.419 174.700 0.015 0.000 0.734 130 T CA 0.129 62.239 62.100 0.017 0.000 1.356 130 T CB 0.407 69.291 68.868 0.026 0.000 1.754 130 T HN -0.011 nan 8.240 nan 0.000 0.455 131 K N 1.765 122.175 120.400 0.017 0.000 2.034 131 K HA -0.072 4.248 4.320 0.000 0.000 0.214 131 K C 1.954 178.562 176.600 0.012 0.000 1.051 131 K CA 1.800 58.095 56.287 0.014 0.000 0.931 131 K CB -0.841 31.668 32.500 0.015 0.000 0.715 131 K HN 0.502 nan 8.250 nan 0.000 0.446 132 A N 0.879 123.706 122.820 0.012 0.000 2.302 132 A HA 0.365 4.685 4.320 0.000 0.000 0.219 132 A C 0.910 178.498 177.584 0.006 0.000 1.243 132 A CA 0.834 52.877 52.037 0.009 0.000 0.856 132 A CB -0.460 18.546 19.000 0.010 0.000 0.893 132 A HN 0.481 nan 8.150 nan 0.000 0.491 133 G N -0.130 108.674 108.800 0.006 0.000 2.568 133 G HA2 -0.186 3.774 3.960 0.000 0.000 0.222 133 G HA3 -0.186 3.774 3.960 0.000 0.000 0.222 133 G C -0.480 174.419 174.900 -0.000 0.000 1.321 133 G CA -0.108 44.994 45.100 0.004 0.000 0.893 133 G HN 0.721 nan 8.290 nan 0.000 0.569 134 N N 0.303 118.999 118.700 -0.006 0.000 2.483 134 N HA 0.292 5.032 4.740 0.000 0.000 0.267 134 N C 1.017 176.512 175.510 -0.025 0.000 0.998 134 N CA -0.347 52.695 53.050 -0.013 0.000 0.918 134 N CB 1.580 40.060 38.487 -0.012 0.000 1.215 134 N HN 0.707 nan 8.380 nan 0.000 0.500 135 K N 2.065 122.444 120.400 -0.035 0.000 2.211 135 K HA -0.101 4.219 4.320 0.000 0.000 0.204 135 K C 1.554 178.114 176.600 -0.067 0.000 1.047 135 K CA 1.608 57.862 56.287 -0.055 0.000 0.935 135 K CB -0.052 32.402 32.500 -0.077 0.000 0.728 135 K HN 0.671 nan 8.250 nan 0.000 0.452 136 G N 0.236 108.999 108.800 -0.061 0.000 2.418 136 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 136 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 136 G C 1.434 176.297 174.900 -0.062 0.000 1.158 136 G CA 0.791 45.850 45.100 -0.068 0.000 0.771 136 G HN 0.180 nan 8.290 nan 0.000 0.545 137 V N 1.420 121.307 119.914 -0.045 0.000 2.358 137 V HA -0.137 3.983 4.120 0.000 0.000 0.246 137 V C 2.518 178.579 176.094 -0.056 0.000 1.047 137 V CA 2.072 64.348 62.300 -0.041 0.000 1.035 137 V CB -0.354 31.460 31.823 -0.015 0.000 0.658 137 V HN 0.300 nan 8.190 nan 0.000 0.452 138 D N -0.656 119.716 120.400 -0.047 0.000 2.144 138 D HA -0.148 4.492 4.640 0.000 0.000 0.199 138 D C 2.145 178.409 176.300 -0.060 0.000 0.984 138 D CA 1.554 55.526 54.000 -0.046 0.000 0.834 138 D CB -0.288 40.492 40.800 -0.034 0.000 0.955 138 D HN 0.452 nan 8.370 nan 0.000 0.465 139 C N 0.995 120.253 119.300 -0.069 0.000 2.457 139 C HA 0.074 4.534 4.460 0.000 0.000 0.278 139 C C 2.922 177.863 174.990 -0.082 0.000 1.309 139 C CA 0.513 59.487 59.018 -0.072 0.000 1.735 139 C CB -0.830 26.858 27.740 -0.087 0.000 1.992 139 C HN 0.358 nan 8.230 nan 0.000 0.493 140 A N 0.541 123.302 122.820 -0.097 0.000 1.865 140 A HA -0.131 4.190 4.320 0.000 0.000 0.217 140 A C 2.270 179.756 177.584 -0.164 0.000 1.191 140 A CA 2.305 54.271 52.037 -0.118 0.000 0.623 140 A CB -0.871 18.058 19.000 -0.119 0.000 0.826 140 A HN 0.345 nan 8.150 nan 0.000 0.444 141 V N -0.092 119.702 119.914 -0.200 0.000 2.332 141 V HA -0.244 3.876 4.120 0.000 0.000 0.248 141 V C 2.786 178.807 176.094 -0.121 0.000 1.055 141 V CA 2.397 64.555 62.300 -0.237 0.000 1.038 141 V CB -0.895 30.820 31.823 -0.181 0.000 0.651 141 V HN 0.558 nan 8.190 nan 0.000 0.450 142 S N -0.100 115.555 115.700 -0.076 0.000 2.382 142 S HA -0.146 4.324 4.470 0.000 0.000 0.228 142 S C 2.217 176.797 174.600 -0.033 0.000 1.027 142 S CA 1.317 59.493 58.200 -0.039 0.000 0.991 142 S CB -0.455 62.732 63.200 -0.022 0.000 0.823 142 S HN 0.660 nan 8.310 nan 0.000 0.469 143 A N 1.640 124.431 122.820 -0.048 0.000 1.883 143 A HA -0.081 4.239 4.320 0.000 0.000 0.217 143 A C 2.059 179.627 177.584 -0.026 0.000 1.186 143 A CA 1.300 53.316 52.037 -0.036 0.000 0.624 143 A CB -0.746 18.223 19.000 -0.050 0.000 0.822 143 A HN 0.480 nan 8.150 nan 0.000 0.444 144 I N -0.805 119.735 120.570 -0.049 0.000 2.142 144 I HA -0.279 3.891 4.170 0.000 0.000 0.240 144 I C 2.633 178.746 176.117 -0.007 0.000 1.078 144 I CA 1.902 63.184 61.300 -0.030 0.000 1.343 144 I CB -0.433 37.530 38.000 -0.061 0.000 1.046 144 I HN 0.544 nan 8.210 nan 0.000 0.405 145 E N 0.757 120.950 120.200 -0.012 0.000 2.049 145 E HA -0.271 4.079 4.350 0.000 0.000 0.198 145 E C 2.355 178.969 176.600 0.023 0.000 1.007 145 E CA 1.534 57.939 56.400 0.009 0.000 0.809 145 E CB 0.054 29.759 29.700 0.008 0.000 0.749 145 E HN 0.250 nan 8.360 nan 0.000 0.450 146 M N 0.244 119.859 119.600 0.024 0.000 2.149 146 M HA -0.132 4.348 4.480 0.000 0.000 0.261 146 M C 2.329 178.661 176.300 0.053 0.000 1.064 146 M CA 1.449 56.775 55.300 0.044 0.000 1.102 146 M CB -1.174 31.446 32.600 0.033 0.000 1.369 146 M HN 0.236 nan 8.290 nan 0.000 0.408 147 A N 0.620 123.462 122.820 0.036 0.000 1.877 147 A HA -0.188 4.132 4.320 0.000 0.000 0.216 147 A C 2.025 179.632 177.584 0.038 0.000 1.186 147 A CA 2.019 54.080 52.037 0.040 0.000 0.620 147 A CB -1.062 17.957 19.000 0.031 0.000 0.822 147 A HN 0.629 nan 8.150 nan 0.000 0.443 148 N N -0.496 118.220 118.700 0.027 0.000 2.084 148 N HA -0.147 4.593 4.740 0.000 0.000 0.190 148 N C 1.690 177.204 175.510 0.005 0.000 1.030 148 N CA 1.280 54.339 53.050 0.014 0.000 0.849 148 N CB -0.242 38.252 38.487 0.012 0.000 1.012 148 N HN 0.396 nan 8.380 nan 0.000 0.423 149 L N 1.622 122.859 121.223 0.023 0.000 2.131 149 L HA -0.126 4.214 4.340 0.000 0.000 0.210 149 L C 1.549 178.446 176.870 0.045 0.000 1.092 149 L CA 1.609 56.461 54.840 0.020 0.000 0.759 149 L CB -0.657 41.456 42.059 0.091 0.000 0.903 149 L HN 0.200 nan 8.230 nan 0.000 0.435 150 N N -0.908 117.866 118.700 0.123 0.000 2.453 150 N HA -0.161 4.580 4.740 0.000 0.000 0.183 150 N C 1.768 177.342 175.510 0.106 0.000 1.041 150 N CA 0.266 53.437 53.050 0.202 0.000 0.900 150 N CB 0.046 38.618 38.487 0.142 0.000 0.961 150 N HN 0.438 nan 8.380 nan 0.000 0.443 151 R N -0.155 120.353 120.500 0.013 0.000 2.090 151 R HA 0.038 4.378 4.340 0.000 0.000 0.228 151 R C 1.797 178.046 176.300 -0.084 0.000 1.110 151 R CA 0.909 56.999 56.100 -0.018 0.000 0.973 151 R CB -0.062 30.222 30.300 -0.027 0.000 0.869 151 R HN 0.123 nan 8.270 nan 0.000 0.440 152 S N 0.349 115.919 115.700 -0.217 0.000 2.595 152 S HA -0.017 4.453 4.470 0.000 0.000 0.235 152 S C -0.183 174.089 174.600 -0.547 0.000 0.974 152 S CA 0.733 58.688 58.200 -0.407 0.000 0.942 152 S CB -0.030 62.824 63.200 -0.576 0.000 0.766 152 S HN 0.084 nan 8.310 nan 0.000 0.536 153 F N 2.429 122.378 119.950 -0.002 0.000 2.359 153 F HA 0.452 4.979 4.527 0.000 0.000 0.370 153 F C 0.546 176.344 175.800 -0.003 0.000 1.077 153 F CA -1.137 56.862 58.000 -0.003 0.000 1.136 153 F CB 0.076 39.074 39.000 -0.004 0.000 1.387 153 F HN -0.095 nan 8.300 nan 0.000 0.468 154 E N 0.000 120.280 120.200 0.133 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.448 56.400 0.081 0.000 0.976 154 E CB 0.000 29.752 29.700 0.087 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440