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_B 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 1.918 120.620 118.700 0.003 0.000 2.446 2 N HA 0.515 5.255 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 -0.461 52.587 53.050 -0.002 0.000 0.928 2 N CB 1.752 40.236 38.487 -0.005 0.000 1.160 2 N HN 0.437 nan 8.380 nan 0.000 0.495 3 I N 2.804 123.371 120.570 -0.006 0.000 2.428 3 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 3 I C 0.625 176.730 176.117 -0.019 0.000 1.019 3 I CA -0.523 60.774 61.300 -0.005 0.000 1.351 3 I CB 0.522 38.521 38.000 -0.003 0.000 1.412 3 I HN 0.324 nan 8.210 nan 0.000 0.513 4 I N 6.103 126.663 120.570 -0.017 0.000 2.410 4 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 4 I C 0.088 176.190 176.117 -0.024 0.000 1.009 4 I CA -0.395 60.875 61.300 -0.050 0.000 1.111 4 I CB 1.402 39.356 38.000 -0.077 0.000 1.262 4 I HN 0.588 nan 8.210 nan 0.000 0.443 5 Q N 3.355 123.136 119.800 -0.032 0.000 3.105 5 Q HA 0.808 5.148 4.340 -0.000 0.000 0.280 5 Q C -0.315 175.678 176.000 -0.012 0.000 1.042 5 Q CA -1.161 54.637 55.803 -0.008 0.000 0.857 5 Q CB 2.648 31.384 28.738 -0.002 0.000 1.468 5 Q HN 0.740 nan 8.270 nan 0.000 0.494 6 G N 1.524 110.327 108.800 0.005 0.000 2.733 6 G HA2 0.289 4.249 3.960 -0.000 0.000 0.289 6 G HA3 0.289 4.249 3.960 -0.000 0.000 0.289 6 G C -1.153 173.756 174.900 0.015 0.000 1.473 6 G CA -0.582 44.523 45.100 0.008 0.000 1.123 6 G HN 0.529 nan 8.290 nan 0.000 0.544 7 N N 1.745 120.454 118.700 0.015 0.000 2.413 7 N HA 0.210 4.950 4.740 -0.000 0.000 0.266 7 N C 0.054 175.590 175.510 0.043 0.000 1.238 7 N CA -0.704 52.361 53.050 0.025 0.000 0.972 7 N CB 1.454 39.953 38.487 0.020 0.000 1.210 7 N HN 0.150 nan 8.380 nan 0.000 0.547 8 L N 0.962 122.227 121.223 0.070 0.000 2.851 8 L HA 0.269 4.609 4.340 -0.000 0.000 0.237 8 L C -0.119 176.854 176.870 0.171 0.000 1.257 8 L CA -0.258 54.661 54.840 0.132 0.000 1.061 8 L CB -0.963 41.224 42.059 0.212 0.000 1.372 8 L HN 0.311 nan 8.230 nan 0.000 0.493 9 V N 0.439 120.409 119.914 0.092 0.000 2.334 9 V HA 0.326 4.446 4.120 -0.000 0.000 0.267 9 V C 1.519 177.657 176.094 0.073 0.000 1.040 9 V CA -0.057 62.288 62.300 0.075 0.000 0.866 9 V CB 1.085 32.931 31.823 0.038 0.000 1.019 9 V HN 0.519 nan 8.190 nan 0.000 0.468 10 G N 3.108 111.968 108.800 0.099 0.000 2.813 10 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.209 10 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.209 10 G C 0.771 175.703 174.900 0.052 0.000 1.150 10 G CA 0.034 45.179 45.100 0.075 0.000 0.785 10 G HN 0.588 nan 8.290 nan 0.000 0.535 11 T N 1.070 115.651 114.554 0.044 0.000 2.866 11 T HA 0.360 4.710 4.350 -0.000 0.000 0.293 11 T C 1.557 176.272 174.700 0.025 0.000 1.005 11 T CA 1.336 63.455 62.100 0.031 0.000 1.162 11 T CB 0.530 69.411 68.868 0.022 0.000 0.968 11 T HN 0.904 nan 8.240 nan 0.000 0.530 12 G N 2.801 111.615 108.800 0.023 0.000 2.199 12 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 12 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 12 G C 0.164 175.078 174.900 0.023 0.000 0.982 12 G CA -0.211 44.901 45.100 0.019 0.000 0.632 12 G HN 0.665 nan 8.290 nan 0.000 0.529 13 L N 0.136 121.378 121.223 0.031 0.000 2.395 13 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 13 L C 0.703 177.603 176.870 0.050 0.000 1.133 13 L CA -0.306 54.556 54.840 0.038 0.000 0.812 13 L CB 1.174 43.256 42.059 0.038 0.000 1.125 13 L HN 0.046 nan 8.230 nan 0.000 0.452 14 K N 3.139 123.580 120.400 0.069 0.000 2.394 14 K HA 0.504 4.824 4.320 -0.000 0.000 0.260 14 K C -1.183 175.536 176.600 0.200 0.000 0.967 14 K CA -0.564 55.792 56.287 0.114 0.000 0.855 14 K CB 1.051 33.591 32.500 0.066 0.000 1.101 14 K HN 0.311 nan 8.250 nan 0.000 0.433 15 I N 2.482 123.155 120.570 0.172 0.000 2.441 15 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 15 I C 0.630 176.723 176.117 -0.040 0.000 0.994 15 I CA -0.708 60.642 61.300 0.084 0.000 1.144 15 I CB 1.477 39.482 38.000 0.008 0.000 1.314 15 I HN 0.650 nan 8.210 nan 0.000 0.445 16 G N 6.412 115.004 108.800 -0.347 0.000 2.415 16 G HA2 0.775 4.735 3.960 -0.000 0.000 0.327 16 G HA3 0.775 4.735 3.960 -0.000 0.000 0.327 16 G C -0.842 173.828 174.900 -0.383 0.000 1.182 16 G CA -0.395 44.271 45.100 -0.723 0.000 0.924 16 G HN 0.461 nan 8.290 nan 0.000 0.470 17 I N 1.332 121.717 120.570 -0.308 0.000 2.545 17 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 17 I C -0.724 175.236 176.117 -0.263 0.000 1.040 17 I CA -1.094 60.059 61.300 -0.246 0.000 1.068 17 I CB 2.627 40.498 38.000 -0.216 0.000 1.251 17 I HN 0.082 nan 8.210 nan 0.000 0.424 18 V N 6.651 126.422 119.914 -0.238 0.000 2.378 18 V HA 0.452 4.572 4.120 -0.000 0.000 0.288 18 V C -0.187 175.741 176.094 -0.277 0.000 1.016 18 V CA -0.622 61.544 62.300 -0.223 0.000 0.840 18 V CB 1.853 33.602 31.823 -0.123 0.000 0.994 18 V HN 0.417 nan 8.190 nan 0.000 0.431 19 V N 3.201 122.845 119.914 -0.450 0.000 2.628 19 V HA 0.768 4.887 4.120 -0.000 0.000 0.306 19 V C 0.731 176.670 176.094 -0.258 0.000 1.045 19 V CA -0.544 61.437 62.300 -0.532 0.000 0.905 19 V CB 2.012 33.122 31.823 -1.187 0.000 0.997 19 V HN 0.897 nan 8.190 nan 0.000 0.436 20 G N 2.219 111.005 108.800 -0.023 0.000 2.372 20 G HA2 0.407 4.367 3.960 -0.000 0.000 0.283 20 G HA3 0.407 4.367 3.960 -0.000 0.000 0.283 20 G C 0.550 175.716 174.900 0.443 0.000 1.177 20 G CA -0.521 44.705 45.100 0.209 0.000 0.842 20 G HN 0.769 nan 8.290 nan 0.000 0.503 21 R N 1.237 122.037 120.500 0.500 0.000 2.115 21 R HA -0.026 4.313 4.340 -0.000 0.000 0.226 21 R C 0.513 176.989 176.300 0.293 0.000 1.100 21 R CA 0.080 56.428 56.100 0.413 0.000 0.980 21 R CB -0.113 30.314 30.300 0.211 0.000 0.875 21 R HN 0.453 nan 8.270 nan 0.000 0.445 22 F N 3.240 123.298 119.950 0.179 0.000 2.608 22 F HA -0.092 4.435 4.527 -0.000 0.000 0.380 22 F C 0.610 176.499 175.800 0.150 0.000 1.083 22 F CA 0.298 58.382 58.000 0.141 0.000 1.266 22 F CB 0.178 39.258 39.000 0.133 0.000 1.076 22 F HN 0.185 nan 8.300 nan 0.000 0.574 23 N N 2.626 121.486 118.700 0.265 0.000 2.747 23 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 23 N C 0.874 176.542 175.510 0.264 0.000 1.107 23 N CA 1.048 54.273 53.050 0.290 0.000 0.707 23 N CB -1.083 37.634 38.487 0.384 0.000 1.054 23 N HN 0.807 nan 8.380 nan 0.000 0.555 24 D N -0.604 119.929 120.400 0.220 0.000 2.265 24 D HA -0.198 4.442 4.640 -0.000 0.000 0.208 24 D C 1.562 177.983 176.300 0.202 0.000 0.977 24 D CA 0.529 54.667 54.000 0.230 0.000 0.871 24 D CB -0.698 40.185 40.800 0.138 0.000 0.925 24 D HN 0.520 nan 8.370 nan 0.000 0.485 25 F N 1.018 121.007 119.950 0.066 0.000 2.192 25 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 25 F C 2.008 177.847 175.800 0.064 0.000 1.079 25 F CA 1.300 59.329 58.000 0.049 0.000 1.303 25 F CB 0.124 39.145 39.000 0.035 0.000 1.024 25 F HN -0.119 nan 8.300 nan 0.000 0.494 26 I N -0.379 120.349 120.570 0.264 0.000 2.681 26 I HA -0.126 4.044 4.170 -0.000 0.000 0.247 26 I C 2.649 178.826 176.117 0.100 0.000 1.091 26 I CA 1.562 62.961 61.300 0.166 0.000 1.442 26 I CB -1.793 36.330 38.000 0.204 0.000 1.219 26 I HN 0.184 nan 8.210 nan 0.000 0.451 27 T N 0.102 114.742 114.554 0.143 0.000 2.737 27 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 27 T C 2.047 176.821 174.700 0.123 0.000 1.040 27 T CA 2.032 64.202 62.100 0.118 0.000 1.142 27 T CB -0.865 68.103 68.868 0.166 0.000 0.861 27 T HN 0.398 nan 8.240 nan 0.000 0.456 28 S N 1.622 117.433 115.700 0.184 0.000 2.382 28 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 28 S C 2.060 176.699 174.600 0.065 0.000 1.027 28 S CA 0.559 58.874 58.200 0.191 0.000 0.991 28 S CB -0.386 62.900 63.200 0.143 0.000 0.823 28 S HN 0.338 nan 8.310 nan 0.000 0.469 29 K N 1.245 121.647 120.400 0.004 0.000 2.288 29 K HA 0.258 4.578 4.320 -0.000 0.000 0.201 29 K C 2.012 178.605 176.600 -0.012 0.000 1.048 29 K CA 0.512 56.784 56.287 -0.025 0.000 0.956 29 K CB -0.611 31.854 32.500 -0.059 0.000 0.746 29 K HN 0.451 nan 8.250 nan 0.000 0.461 30 L N 0.225 121.444 121.223 -0.006 0.000 2.072 30 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 30 L C 2.312 179.156 176.870 -0.042 0.000 1.079 30 L CA 0.444 55.267 54.840 -0.028 0.000 0.752 30 L CB -0.425 41.611 42.059 -0.038 0.000 0.906 30 L HN 0.071 nan 8.230 nan 0.000 0.436 31 L N 0.114 121.315 121.223 -0.038 0.000 1.994 31 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 31 L C 2.816 179.673 176.870 -0.021 0.000 1.071 31 L CA 2.353 57.159 54.840 -0.056 0.000 0.745 31 L CB -0.737 41.296 42.059 -0.044 0.000 0.892 31 L HN 0.362 nan 8.230 nan 0.000 0.431 32 S N -1.054 114.651 115.700 0.007 0.000 2.399 32 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 32 S C 2.099 176.697 174.600 -0.003 0.000 1.022 32 S CA 0.798 59.004 58.200 0.009 0.000 0.983 32 S CB -1.574 61.633 63.200 0.012 0.000 0.803 32 S HN 0.521 nan 8.310 nan 0.000 0.480 33 G N 1.498 110.291 108.800 -0.012 0.000 2.402 33 G HA2 0.101 4.061 3.960 -0.000 0.000 0.216 33 G HA3 0.101 4.061 3.960 -0.000 0.000 0.216 33 G C 1.689 176.578 174.900 -0.018 0.000 1.162 33 G CA 0.779 45.872 45.100 -0.013 0.000 0.777 33 G HN 0.776 nan 8.290 nan 0.000 0.539 34 A N 0.819 123.619 122.820 -0.034 0.000 1.877 34 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 34 A C 2.144 179.710 177.584 -0.031 0.000 1.186 34 A CA 2.050 54.059 52.037 -0.047 0.000 0.620 34 A CB -0.539 18.419 19.000 -0.070 0.000 0.822 34 A HN 0.505 nan 8.150 nan 0.000 0.443 35 E N -0.035 120.153 120.200 -0.020 0.000 2.023 35 E HA -0.319 4.031 4.350 -0.000 0.000 0.196 35 E C 1.760 178.367 176.600 0.012 0.000 1.003 35 E CA 1.801 58.198 56.400 -0.004 0.000 0.809 35 E CB -0.346 29.357 29.700 0.005 0.000 0.755 35 E HN 0.580 nan 8.360 nan 0.000 0.449 36 D N -0.322 120.087 120.400 0.016 0.000 2.123 36 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 36 D C 1.881 178.213 176.300 0.052 0.000 0.992 36 D CA 1.971 55.989 54.000 0.029 0.000 0.833 36 D CB -0.207 40.607 40.800 0.023 0.000 0.954 36 D HN 0.335 nan 8.370 nan 0.000 0.455 37 A N 0.037 122.884 122.820 0.045 0.000 1.883 37 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 37 A C 2.406 180.057 177.584 0.111 0.000 1.186 37 A CA 1.300 53.384 52.037 0.079 0.000 0.624 37 A CB -0.922 18.073 19.000 -0.010 0.000 0.822 37 A HN 0.376 nan 8.150 nan 0.000 0.444 38 L N -0.586 120.655 121.223 0.030 0.000 2.017 38 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 38 L C 2.653 179.576 176.870 0.088 0.000 1.073 38 L CA 1.246 56.105 54.840 0.032 0.000 0.745 38 L CB -0.625 41.435 42.059 0.003 0.000 0.894 38 L HN 0.394 nan 8.230 nan 0.000 0.432 39 L N -0.536 120.727 121.223 0.067 0.000 1.989 39 L HA -0.223 4.116 4.340 -0.000 0.000 0.211 39 L C 2.657 179.568 176.870 0.068 0.000 1.071 39 L CA 1.415 56.290 54.840 0.058 0.000 0.749 39 L CB -0.650 41.433 42.059 0.039 0.000 0.890 39 L HN 0.249 nan 8.230 nan 0.000 0.431 40 R N -0.844 119.704 120.500 0.082 0.000 2.341 40 R HA -0.123 4.217 4.340 -0.000 0.000 0.213 40 R C 1.199 177.487 176.300 -0.021 0.000 1.082 40 R CA 0.665 56.787 56.100 0.036 0.000 1.017 40 R CB -0.271 30.048 30.300 0.031 0.000 0.860 40 R HN 0.472 nan 8.270 nan 0.000 0.473 41 H N -1.482 117.589 119.070 0.002 0.000 2.586 41 H HA 0.187 4.743 4.556 -0.000 0.000 0.273 41 H C 1.125 176.455 175.328 0.004 0.000 0.997 41 H CA 0.662 56.711 56.048 0.003 0.000 1.177 41 H CB 1.241 31.004 29.762 0.002 0.000 1.471 41 H HN 0.389 nan 8.280 nan 0.000 0.538 42 G N -0.095 108.754 108.800 0.082 0.000 2.184 42 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 42 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 42 G C -0.016 174.915 174.900 0.051 0.000 0.995 42 G CA 0.124 45.255 45.100 0.051 0.000 0.651 42 G HN 0.188 nan 8.290 nan 0.000 0.511 43 V N 1.486 121.438 119.914 0.063 0.000 2.614 43 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 43 V C 0.571 176.688 176.094 0.039 0.000 1.049 43 V CA 0.153 62.481 62.300 0.048 0.000 1.038 43 V CB 1.612 33.462 31.823 0.045 0.000 0.980 43 V HN 0.408 nan 8.190 nan 0.000 0.481 44 D N 2.954 123.375 120.400 0.034 0.000 2.312 44 D HA 0.100 4.740 4.640 -0.000 0.000 0.252 44 D C 1.299 177.619 176.300 0.033 0.000 1.150 44 D CA 0.289 54.307 54.000 0.030 0.000 0.870 44 D CB 1.697 42.513 40.800 0.026 0.000 1.153 44 D HN 0.630 nan 8.370 nan 0.000 0.457 45 T N 2.964 117.536 114.554 0.030 0.000 2.760 45 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 45 T C 1.199 175.920 174.700 0.036 0.000 1.047 45 T CA 2.170 64.288 62.100 0.031 0.000 1.139 45 T CB -0.313 68.572 68.868 0.028 0.000 0.855 45 T HN 0.499 nan 8.240 nan 0.000 0.471 46 N N 0.703 119.424 118.700 0.035 0.000 2.457 46 N HA 0.023 4.763 4.740 -0.000 0.000 0.180 46 N C 0.967 176.505 175.510 0.047 0.000 1.050 46 N CA 0.747 53.820 53.050 0.038 0.000 0.906 46 N CB 0.116 38.621 38.487 0.030 0.000 0.968 46 N HN 0.393 nan 8.380 nan 0.000 0.445 47 D N 0.273 120.702 120.400 0.048 0.000 2.319 47 D HA 0.107 4.747 4.640 -0.000 0.000 0.230 47 D C -0.228 176.128 176.300 0.094 0.000 1.094 47 D CA 0.369 54.407 54.000 0.063 0.000 0.856 47 D CB 0.340 41.170 40.800 0.051 0.000 0.915 47 D HN 0.328 nan 8.370 nan 0.000 0.517 48 I N 1.328 121.945 120.570 0.079 0.000 2.382 48 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 48 I C -0.476 175.681 176.117 0.067 0.000 1.002 48 I CA -0.733 60.606 61.300 0.065 0.000 1.135 48 I CB 1.702 39.719 38.000 0.028 0.000 1.288 48 I HN -0.387 nan 8.210 nan 0.000 0.448 49 D N 6.475 126.918 120.400 0.071 0.000 2.256 49 D HA 0.425 5.065 4.640 -0.000 0.000 0.240 49 D C -0.511 175.754 176.300 -0.058 0.000 1.062 49 D CA -0.226 53.807 54.000 0.055 0.000 0.832 49 D CB 2.918 43.821 40.800 0.172 0.000 1.135 49 D HN 0.049 nan 8.370 nan 0.000 0.484 50 V N 1.260 121.154 119.914 -0.034 0.000 2.448 50 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 50 V C -0.030 176.018 176.094 -0.078 0.000 1.025 50 V CA -0.812 61.422 62.300 -0.111 0.000 0.859 50 V CB 1.545 33.308 31.823 -0.100 0.000 0.988 50 V HN 0.689 nan 8.190 nan 0.000 0.431 51 A N 4.565 127.294 122.820 -0.152 0.000 2.318 51 A HA 0.766 5.086 4.320 -0.000 0.000 0.317 51 A C -1.354 176.163 177.584 -0.112 0.000 1.159 51 A CA -0.499 51.511 52.037 -0.044 0.000 0.799 51 A CB 0.622 19.615 19.000 -0.011 0.000 1.194 51 A HN 0.804 nan 8.150 nan 0.000 0.479 52 W N 2.095 123.416 121.300 0.035 0.000 2.417 52 W HA 0.512 5.172 4.660 -0.000 0.000 0.317 52 W C 0.140 176.693 176.519 0.057 0.000 1.121 52 W CA -0.174 57.196 57.345 0.042 0.000 1.208 52 W CB 1.926 31.408 29.460 0.036 0.000 1.253 52 W HN 0.702 nan 8.180 nan 0.000 0.533 53 V N 1.680 121.772 119.914 0.296 0.000 3.001 53 V HA 0.555 4.675 4.120 -0.000 0.000 0.314 53 V C -2.301 173.941 176.094 0.247 0.000 1.099 53 V CA -2.714 59.719 62.300 0.222 0.000 0.989 53 V CB 1.784 33.704 31.823 0.162 0.000 1.040 53 V HN 0.312 nan 8.190 nan 0.000 0.434 54 P HA 0.053 nan 4.420 nan 0.000 0.208 54 P C 0.662 178.131 177.300 0.282 0.000 1.180 54 P CA 2.328 65.552 63.100 0.208 0.000 0.935 54 P CB -0.062 31.731 31.700 0.156 0.000 0.785 55 G N -3.363 105.589 108.800 0.252 0.000 3.042 55 G HA2 0.481 4.441 3.960 -0.000 0.000 0.278 55 G HA3 0.481 4.441 3.960 -0.000 0.000 0.278 55 G C 0.526 175.530 174.900 0.173 0.000 1.371 55 G CA 0.054 45.304 45.100 0.249 0.000 1.009 55 G HN 0.161 nan 8.290 nan 0.000 0.523 56 A N -0.847 122.037 122.820 0.108 0.000 2.070 56 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 56 A C 1.923 179.561 177.584 0.090 0.000 1.159 56 A CA 1.502 53.579 52.037 0.067 0.000 0.656 56 A CB -0.516 18.485 19.000 0.001 0.000 0.800 56 A HN 0.627 nan 8.150 nan 0.000 0.453 57 F N 0.609 120.552 119.950 -0.012 0.000 2.234 57 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 57 F C 1.979 177.796 175.800 0.028 0.000 1.087 57 F CA 1.892 59.889 58.000 -0.004 0.000 1.340 57 F CB 0.077 39.070 39.000 -0.012 0.000 1.031 57 F HN 0.239 nan 8.300 nan 0.000 0.500 58 E N 0.232 120.585 120.200 0.255 0.000 2.216 58 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 58 E C 2.284 178.981 176.600 0.162 0.000 0.988 58 E CA 0.681 57.193 56.400 0.186 0.000 0.834 58 E CB -0.308 29.479 29.700 0.144 0.000 0.772 58 E HN 0.417 nan 8.360 nan 0.000 0.479 59 I N 1.291 121.925 120.570 0.107 0.000 2.145 59 I HA -0.277 3.893 4.170 -0.000 0.000 0.244 59 I C -0.759 175.397 176.117 0.066 0.000 1.075 59 I CA 1.443 62.785 61.300 0.069 0.000 1.332 59 I CB -1.428 36.590 38.000 0.030 0.000 1.033 59 I HN 0.139 nan 8.210 nan 0.000 0.410 60 P HA -0.218 nan 4.420 nan 0.000 0.215 60 P C 1.767 179.115 177.300 0.081 0.000 1.153 60 P CA 1.491 64.604 63.100 0.022 0.000 0.853 60 P CB -0.135 31.539 31.700 -0.044 0.000 0.788 61 F N 0.706 120.647 119.950 -0.016 0.000 2.095 61 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 61 F C 2.171 177.977 175.800 0.011 0.000 1.104 61 F CA 1.963 59.969 58.000 0.010 0.000 1.232 61 F CB -0.806 38.220 39.000 0.044 0.000 0.987 61 F HN -0.138 nan 8.300 nan 0.000 0.475 62 A N 0.167 123.148 122.820 0.268 0.000 1.897 62 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 62 A C 2.363 179.943 177.584 -0.007 0.000 1.181 62 A CA 1.454 53.568 52.037 0.128 0.000 0.620 62 A CB -1.526 17.565 19.000 0.153 0.000 0.821 62 A HN 0.509 nan 8.150 nan 0.000 0.443 63 A N 0.095 122.909 122.820 -0.011 0.000 1.902 63 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 63 A C 2.117 179.664 177.584 -0.061 0.000 1.181 63 A CA 2.149 54.156 52.037 -0.050 0.000 0.623 63 A CB -0.447 18.530 19.000 -0.037 0.000 0.818 63 A HN 0.579 nan 8.150 nan 0.000 0.443 64 K N -0.122 120.232 120.400 -0.077 0.000 2.025 64 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 64 K C 2.019 178.556 176.600 -0.106 0.000 1.049 64 K CA 1.581 57.812 56.287 -0.094 0.000 0.933 64 K CB -0.173 32.255 32.500 -0.121 0.000 0.714 64 K HN 0.394 nan 8.250 nan 0.000 0.438 65 K N 0.155 120.455 120.400 -0.167 0.000 2.057 65 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 65 K C 2.228 178.812 176.600 -0.027 0.000 1.049 65 K CA 1.775 57.978 56.287 -0.139 0.000 0.931 65 K CB -0.122 32.249 32.500 -0.214 0.000 0.714 65 K HN 0.276 nan 8.250 nan 0.000 0.440 66 M N 0.213 119.811 119.600 -0.003 0.000 2.117 66 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 66 M C 2.465 178.876 176.300 0.186 0.000 1.065 66 M CA 1.460 56.816 55.300 0.094 0.000 1.114 66 M CB -0.427 32.132 32.600 -0.068 0.000 1.361 66 M HN 0.174 nan 8.290 nan 0.000 0.408 67 A N 0.193 123.058 122.820 0.075 0.000 1.972 67 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 67 A C 1.874 179.502 177.584 0.074 0.000 1.169 67 A CA 1.557 53.652 52.037 0.096 0.000 0.635 67 A CB -0.655 18.359 19.000 0.023 0.000 0.810 67 A HN 0.528 nan 8.150 nan 0.000 0.446 68 E N -0.530 119.688 120.200 0.030 0.000 2.204 68 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 68 E C 2.010 178.616 176.600 0.011 0.000 0.989 68 E CA 1.379 57.782 56.400 0.005 0.000 0.824 68 E CB -0.276 29.409 29.700 -0.026 0.000 0.756 68 E HN 0.844 nan 8.360 nan 0.000 0.477 69 T N -1.113 113.462 114.554 0.034 0.000 3.098 69 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 69 T C 0.948 175.623 174.700 -0.041 0.000 1.145 69 T CA 0.623 62.723 62.100 -0.001 0.000 1.092 69 T CB -0.247 68.626 68.868 0.009 0.000 0.908 69 T HN 0.105 nan 8.240 nan 0.000 0.526 70 K N 0.029 120.423 120.400 -0.010 0.000 3.185 70 K HA -0.260 4.060 4.320 -0.000 0.000 0.298 70 K C 1.172 177.711 176.600 -0.102 0.000 1.178 70 K CA 1.283 57.554 56.287 -0.026 0.000 0.882 70 K CB -1.006 31.479 32.500 -0.025 0.000 1.218 70 K HN 0.588 nan 8.250 nan 0.000 0.454 71 K N 0.321 120.575 120.400 -0.243 0.000 2.459 71 K HA -0.023 4.297 4.320 -0.000 0.000 0.193 71 K C -0.341 175.876 176.600 -0.638 0.000 1.030 71 K CA 0.559 56.546 56.287 -0.500 0.000 1.026 71 K CB 0.278 32.335 32.500 -0.739 0.000 0.809 71 K HN 0.157 nan 8.250 nan 0.000 0.504 72 Y N -0.221 120.074 120.300 -0.008 0.000 2.485 72 Y HA 0.212 4.762 4.550 -0.000 0.000 0.345 72 Y C 0.527 176.424 175.900 -0.005 0.000 0.998 72 Y CA -1.221 56.874 58.100 -0.007 0.000 1.059 72 Y CB 1.706 40.158 38.460 -0.012 0.000 1.234 72 Y HN -0.115 nan 8.280 nan 0.000 0.461 73 D N 1.073 121.569 120.400 0.159 0.000 2.249 73 D HA 0.240 4.880 4.640 -0.000 0.000 0.205 73 D C 0.203 176.551 176.300 0.080 0.000 0.962 73 D CA 0.960 55.014 54.000 0.090 0.000 0.860 73 D CB 0.498 41.337 40.800 0.064 0.000 0.955 73 D HN 0.527 nan 8.370 nan 0.000 0.505 74 A N -0.051 122.820 122.820 0.086 0.000 2.608 74 A HA 0.636 4.956 4.320 -0.000 0.000 0.292 74 A C -1.577 176.003 177.584 -0.007 0.000 1.066 74 A CA -0.595 51.463 52.037 0.036 0.000 0.676 74 A CB 1.246 20.255 19.000 0.016 0.000 1.277 74 A HN 0.003 nan 8.150 nan 0.000 0.413 75 I N 1.324 121.867 120.570 -0.044 0.000 2.498 75 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 75 I C -0.979 175.083 176.117 -0.092 0.000 1.032 75 I CA -0.431 60.802 61.300 -0.113 0.000 1.073 75 I CB 1.912 39.836 38.000 -0.126 0.000 1.251 75 I HN 0.513 nan 8.210 nan 0.000 0.426 76 I N 5.092 125.590 120.570 -0.120 0.000 2.354 76 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 76 I C 0.191 176.235 176.117 -0.121 0.000 0.989 76 I CA -0.431 60.806 61.300 -0.105 0.000 1.188 76 I CB 1.865 39.798 38.000 -0.112 0.000 1.342 76 I HN 0.542 nan 8.210 nan 0.000 0.457 77 T N 4.735 119.233 114.554 -0.094 0.000 2.767 77 T HA 0.666 5.016 4.350 -0.000 0.000 0.284 77 T C -0.641 173.977 174.700 -0.137 0.000 0.973 77 T CA -0.704 61.337 62.100 -0.098 0.000 0.996 77 T CB 1.376 70.227 68.868 -0.029 0.000 0.927 77 T HN 0.149 nan 8.240 nan 0.000 0.456 78 L N 3.036 124.165 121.223 -0.157 0.000 2.376 78 L HA 0.884 5.224 4.340 -0.000 0.000 0.275 78 L C 0.405 177.200 176.870 -0.125 0.000 0.987 78 L CA -0.099 54.644 54.840 -0.161 0.000 0.828 78 L CB 1.474 43.425 42.059 -0.180 0.000 1.249 78 L HN 1.175 nan 8.230 nan 0.000 0.409 79 G N 1.042 109.778 108.800 -0.107 0.000 2.660 79 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 79 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 79 G C -1.563 173.324 174.900 -0.022 0.000 1.432 79 G CA -0.428 44.649 45.100 -0.038 0.000 0.807 79 G HN 0.287 nan 8.290 nan 0.000 0.485 80 T N 0.370 114.952 114.554 0.047 0.000 3.170 80 T HA 0.477 4.827 4.350 -0.000 0.000 0.315 80 T C -0.878 173.874 174.700 0.087 0.000 0.967 80 T CA -0.268 61.873 62.100 0.069 0.000 1.024 80 T CB 1.429 70.371 68.868 0.123 0.000 1.018 80 T HN 0.519 nan 8.240 nan 0.000 0.449 81 V N 5.401 125.343 119.914 0.047 0.000 2.357 81 V HA 0.547 4.667 4.120 -0.000 0.000 0.284 81 V C -0.164 176.059 176.094 0.215 0.000 1.018 81 V CA -0.759 61.566 62.300 0.041 0.000 0.841 81 V CB 1.221 32.978 31.823 -0.111 0.000 0.991 81 V HN 0.782 nan 8.190 nan 0.000 0.437 82 I N 4.546 125.252 120.570 0.227 0.000 2.378 82 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 82 I C 0.552 176.780 176.117 0.186 0.000 0.992 82 I CA -0.658 60.767 61.300 0.209 0.000 1.154 82 I CB 1.487 39.574 38.000 0.145 0.000 1.315 82 I HN 0.603 nan 8.210 nan 0.000 0.448 83 R N 3.973 124.422 120.500 -0.085 0.000 2.640 83 R HA 0.291 4.631 4.340 -0.000 0.000 0.270 83 R C 0.242 176.484 176.300 -0.098 0.000 1.024 83 R CA 0.473 56.354 56.100 -0.366 0.000 1.085 83 R CB 0.584 30.363 30.300 -0.867 0.000 0.963 83 R HN 0.890 nan 8.270 nan 0.000 0.426 84 G N 0.897 109.681 108.800 -0.026 0.000 3.135 84 G HA2 0.439 4.399 3.960 -0.000 0.000 0.159 84 G HA3 0.439 4.399 3.960 -0.000 0.000 0.159 84 G C -0.077 174.822 174.900 -0.002 0.000 1.244 84 G CA 0.080 45.192 45.100 0.019 0.000 0.965 84 G HN 0.667 nan 8.290 nan 0.000 0.599 85 A N -1.096 121.738 122.820 0.023 0.000 2.132 85 A HA 0.412 4.732 4.320 -0.000 0.000 0.213 85 A C 1.514 179.117 177.584 0.031 0.000 1.154 85 A CA 1.790 53.836 52.037 0.015 0.000 0.753 85 A CB -0.634 18.375 19.000 0.016 0.000 0.826 85 A HN 1.008 nan 8.150 nan 0.000 0.469 86 T N -4.282 110.309 114.554 0.063 0.000 2.870 86 T HA 0.388 4.737 4.350 -0.000 0.000 0.277 86 T C 0.931 175.699 174.700 0.114 0.000 1.000 86 T CA 0.437 62.592 62.100 0.093 0.000 0.982 86 T CB 0.908 69.847 68.868 0.118 0.000 1.249 86 T HN 0.277 nan 8.240 nan 0.000 0.589 87 T N -2.611 112.029 114.554 0.142 0.000 3.129 87 T HA 0.055 4.405 4.350 -0.000 0.000 0.251 87 T C 1.495 176.226 174.700 0.053 0.000 1.117 87 T CA 0.710 62.850 62.100 0.067 0.000 1.034 87 T CB -0.861 68.036 68.868 0.048 0.000 0.968 87 T HN 0.797 nan 8.240 nan 0.000 0.526 88 H N 0.978 120.136 119.070 0.146 0.000 2.325 88 H HA -0.239 4.317 4.556 -0.000 0.000 0.293 88 H C 1.747 177.134 175.328 0.098 0.000 1.106 88 H CA 2.429 58.598 56.048 0.202 0.000 1.247 88 H CB -0.829 29.017 29.762 0.139 0.000 1.359 88 H HN 0.557 nan 8.280 nan 0.000 0.488 89 Y N 1.394 121.663 120.300 -0.052 0.000 2.096 89 Y HA -0.354 4.196 4.550 -0.000 0.000 0.278 89 Y C 2.082 177.851 175.900 -0.218 0.000 1.192 89 Y CA 2.305 60.327 58.100 -0.129 0.000 1.143 89 Y CB -0.536 37.885 38.460 -0.065 0.000 0.963 89 Y HN 0.340 nan 8.280 nan 0.000 0.505 90 D N -0.582 119.701 120.400 -0.195 0.000 2.106 90 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 90 D C 2.014 178.024 176.300 -0.484 0.000 0.997 90 D CA 2.223 55.977 54.000 -0.411 0.000 0.834 90 D CB -0.867 39.602 40.800 -0.551 0.000 0.956 90 D HN 0.482 nan 8.370 nan 0.000 0.448 91 Y N 0.854 121.109 120.300 -0.075 0.000 2.181 91 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 91 Y C 2.661 178.522 175.900 -0.065 0.000 1.146 91 Y CA 0.214 58.287 58.100 -0.046 0.000 1.164 91 Y CB -1.129 37.336 38.460 0.008 0.000 0.982 91 Y HN -0.159 nan 8.280 nan 0.000 0.515 92 V N -1.217 118.653 119.914 -0.074 0.000 2.287 92 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 92 V C 2.448 178.449 176.094 -0.154 0.000 1.053 92 V CA 1.830 64.093 62.300 -0.062 0.000 1.027 92 V CB -1.132 30.547 31.823 -0.241 0.000 0.646 92 V HN 0.543 nan 8.190 nan 0.000 0.447 93 C N -0.004 119.118 119.300 -0.298 0.000 2.432 93 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 93 C C 2.739 177.625 174.990 -0.173 0.000 1.249 93 C CA 0.960 59.812 59.018 -0.277 0.000 1.725 93 C CB -1.467 25.978 27.740 -0.492 0.000 2.028 93 C HN 0.621 nan 8.230 nan 0.000 0.477 94 N N 0.735 119.333 118.700 -0.170 0.000 2.058 94 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 94 N C 1.713 177.136 175.510 -0.145 0.000 1.037 94 N CA 1.257 54.229 53.050 -0.129 0.000 0.848 94 N CB -0.436 38.005 38.487 -0.077 0.000 1.021 94 N HN 0.516 nan 8.380 nan 0.000 0.422 95 E N 1.260 121.364 120.200 -0.159 0.000 2.118 95 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 95 E C 1.913 178.322 176.600 -0.319 0.000 0.992 95 E CA 0.722 56.945 56.400 -0.295 0.000 0.804 95 E CB -0.421 28.938 29.700 -0.568 0.000 0.741 95 E HN 0.323 nan 8.360 nan 0.000 0.458 96 A N 1.543 124.212 122.820 -0.252 0.000 1.851 96 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 96 A C 2.465 179.993 177.584 -0.092 0.000 1.195 96 A CA 2.522 54.476 52.037 -0.138 0.000 0.622 96 A CB -0.905 18.075 19.000 -0.034 0.000 0.831 96 A HN 0.285 nan 8.150 nan 0.000 0.444 97 A N -0.520 122.226 122.820 -0.124 0.000 1.940 97 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 97 A C 2.140 179.524 177.584 -0.334 0.000 1.176 97 A CA 2.209 54.006 52.037 -0.399 0.000 0.631 97 A CB -0.489 18.192 19.000 -0.532 0.000 0.814 97 A HN 0.592 nan 8.150 nan 0.000 0.446 98 K N -0.858 119.403 120.400 -0.232 0.000 2.002 98 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 98 K C 2.063 178.568 176.600 -0.158 0.000 1.048 98 K CA 1.476 57.654 56.287 -0.183 0.000 0.930 98 K CB -0.534 31.876 32.500 -0.150 0.000 0.714 98 K HN 0.383 nan 8.250 nan 0.000 0.438 99 G N 0.984 109.690 108.800 -0.156 0.000 2.402 99 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 99 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 99 G C 1.491 176.336 174.900 -0.092 0.000 1.162 99 G CA 0.680 45.709 45.100 -0.119 0.000 0.777 99 G HN 0.259 nan 8.290 nan 0.000 0.539 100 I N 1.262 121.779 120.570 -0.087 0.000 2.361 100 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 100 I C 3.168 179.240 176.117 -0.075 0.000 1.133 100 I CA 0.875 62.148 61.300 -0.045 0.000 1.413 100 I CB -0.071 37.954 38.000 0.042 0.000 1.073 100 I HN 0.265 nan 8.210 nan 0.000 0.424 101 A N -0.234 122.507 122.820 -0.132 0.000 1.898 101 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 101 A C 2.273 179.801 177.584 -0.094 0.000 1.183 101 A CA 1.092 53.051 52.037 -0.129 0.000 0.622 101 A CB -0.480 18.415 19.000 -0.175 0.000 0.824 101 A HN 0.406 nan 8.150 nan 0.000 0.444 102 Q N -0.752 118.993 119.800 -0.091 0.000 2.297 102 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 102 Q C 2.147 178.111 176.000 -0.061 0.000 0.962 102 Q CA 0.825 56.584 55.803 -0.073 0.000 0.879 102 Q CB -0.227 28.469 28.738 -0.070 0.000 0.947 102 Q HN 0.660 nan 8.270 nan 0.000 0.462 103 A N 0.781 123.565 122.820 -0.059 0.000 1.858 103 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 103 A C 2.251 179.809 177.584 -0.044 0.000 1.190 103 A CA 1.688 53.694 52.037 -0.051 0.000 0.617 103 A CB -0.960 18.011 19.000 -0.047 0.000 0.827 103 A HN 0.482 nan 8.150 nan 0.000 0.443 104 A N 0.038 122.832 122.820 -0.043 0.000 1.902 104 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 104 A C 2.052 179.610 177.584 -0.043 0.000 1.181 104 A CA 1.852 53.867 52.037 -0.037 0.000 0.623 104 A CB -0.907 18.071 19.000 -0.037 0.000 0.818 104 A HN 0.757 nan 8.150 nan 0.000 0.443 105 N N -0.427 118.241 118.700 -0.053 0.000 2.013 105 N HA -0.204 4.536 4.740 -0.000 0.000 0.195 105 N C 1.891 177.372 175.510 -0.048 0.000 1.051 105 N CA 2.622 55.638 53.050 -0.057 0.000 0.851 105 N CB -0.259 38.191 38.487 -0.061 0.000 1.044 105 N HN 0.545 nan 8.380 nan 0.000 0.422 106 T N -3.158 111.370 114.554 -0.044 0.000 2.995 106 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 106 T C 1.859 176.540 174.700 -0.032 0.000 1.091 106 T CA 1.427 63.505 62.100 -0.038 0.000 1.128 106 T CB -0.257 68.588 68.868 -0.039 0.000 0.891 106 T HN 0.095 nan 8.240 nan 0.000 0.492 107 T N -0.383 114.152 114.554 -0.030 0.000 3.037 107 T HA 0.415 4.765 4.350 -0.000 0.000 0.252 107 T C 1.698 176.390 174.700 -0.013 0.000 1.073 107 T CA 1.064 63.152 62.100 -0.020 0.000 1.091 107 T CB -0.750 68.108 68.868 -0.016 0.000 0.935 107 T HN 0.760 nan 8.240 nan 0.000 0.488 108 G N 0.723 109.511 108.800 -0.019 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 0.242 175.143 174.900 0.000 0.000 0.987 108 G CA 0.377 45.468 45.100 -0.015 0.000 0.625 108 G HN 0.601 nan 8.290 nan 0.000 0.532 109 V N 2.182 122.100 119.914 0.007 0.000 2.509 109 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 109 V C -1.704 174.397 176.094 0.011 0.000 1.047 109 V CA -1.606 60.707 62.300 0.023 0.000 0.952 109 V CB 1.519 33.365 31.823 0.040 0.000 0.988 109 V HN 0.091 nan 8.190 nan 0.000 0.469 110 P HA 0.164 nan 4.420 nan 0.000 0.267 110 P C -0.835 176.465 177.300 0.001 0.000 1.205 110 P CA 0.105 63.210 63.100 0.009 0.000 0.765 110 P CB 0.536 32.250 31.700 0.022 0.000 0.828 111 V N 5.816 125.726 119.914 -0.006 0.000 2.349 111 V HA 0.213 4.333 4.120 -0.000 0.000 0.284 111 V C 0.197 176.300 176.094 0.015 0.000 1.014 111 V CA -0.727 61.568 62.300 -0.008 0.000 0.826 111 V CB 1.072 32.886 31.823 -0.015 0.000 1.009 111 V HN 0.401 nan 8.190 nan 0.000 0.431 112 I N 4.672 125.248 120.570 0.011 0.000 2.533 112 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 112 I C 0.059 176.226 176.117 0.085 0.000 1.109 112 I CA -0.077 61.244 61.300 0.034 0.000 1.412 112 I CB 0.261 38.257 38.000 -0.007 0.000 1.396 112 I HN 0.523 nan 8.210 nan 0.000 0.543 113 F N 6.280 126.197 119.950 -0.055 0.000 2.439 113 F HA 0.501 5.028 4.527 -0.000 0.000 0.356 113 F C 0.920 176.689 175.800 -0.052 0.000 1.161 113 F CA -0.937 57.029 58.000 -0.057 0.000 1.151 113 F CB 0.433 39.401 39.000 -0.054 0.000 1.222 113 F HN 0.489 nan 8.300 nan 0.000 0.558 114 G N 7.589 116.165 108.800 -0.372 0.000 4.433 114 G HA2 0.288 4.248 3.960 -0.000 0.000 0.304 114 G HA3 0.288 4.248 3.960 -0.000 0.000 0.304 114 G C -0.155 174.459 174.900 -0.477 0.000 1.254 114 G CA -0.258 44.609 45.100 -0.387 0.000 0.999 114 G HN 0.539 nan 8.290 nan 0.000 0.576 115 I N 1.481 121.527 120.570 -0.874 0.000 2.304 115 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 115 I C -0.061 175.790 176.117 -0.444 0.000 1.018 115 I CA -0.725 60.236 61.300 -0.564 0.000 1.260 115 I CB 1.964 39.696 38.000 -0.446 0.000 1.390 115 I HN -0.235 nan 8.210 nan 0.000 0.475 116 V N 5.962 125.747 119.914 -0.215 0.000 2.455 116 V HA 0.141 4.261 4.120 -0.000 0.000 0.273 116 V C 0.520 176.596 176.094 -0.030 0.000 1.045 116 V CA -0.080 62.158 62.300 -0.103 0.000 0.976 116 V CB 1.041 32.839 31.823 -0.041 0.000 0.993 116 V HN 0.832 nan 8.190 nan 0.000 0.475 117 T N 1.157 115.720 114.554 0.014 0.000 2.864 117 T HA 0.626 4.976 4.350 -0.000 0.000 0.310 117 T C -0.184 174.633 174.700 0.196 0.000 1.040 117 T CA -0.566 61.602 62.100 0.114 0.000 0.977 117 T CB 1.144 70.049 68.868 0.061 0.000 0.976 117 T HN 0.749 nan 8.240 nan 0.000 0.459 118 T N 0.044 114.724 114.554 0.210 0.000 2.910 118 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 118 T C 0.541 175.259 174.700 0.030 0.000 1.050 118 T CA -0.888 61.282 62.100 0.115 0.000 1.011 118 T CB 1.920 70.832 68.868 0.072 0.000 1.195 118 T HN 0.278 nan 8.240 nan 0.000 0.540 119 E N 0.809 120.987 120.200 -0.036 0.000 2.250 119 E HA 0.126 4.476 4.350 -0.000 0.000 0.192 119 E C 0.217 176.773 176.600 -0.075 0.000 0.986 119 E CA 0.727 57.056 56.400 -0.118 0.000 0.849 119 E CB -0.074 29.573 29.700 -0.089 0.000 0.797 119 E HN 0.809 nan 8.360 nan 0.000 0.482 120 N N -1.710 116.977 118.700 -0.021 0.000 2.934 120 N HA 0.235 4.974 4.740 -0.000 0.000 0.253 120 N C 0.432 175.955 175.510 0.022 0.000 1.466 120 N CA -0.635 52.412 53.050 -0.005 0.000 0.858 120 N CB 0.364 38.844 38.487 -0.011 0.000 1.459 120 N HN -0.266 nan 8.380 nan 0.000 0.532 121 I N -0.326 120.256 120.570 0.020 0.000 2.264 121 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 121 I C 2.216 178.358 176.117 0.040 0.000 1.111 121 I CA 1.417 62.735 61.300 0.030 0.000 1.382 121 I CB -0.214 37.780 38.000 -0.010 0.000 1.060 121 I HN 0.708 nan 8.210 nan 0.000 0.418 122 E N 0.764 120.980 120.200 0.026 0.000 2.085 122 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 122 E C 2.178 178.800 176.600 0.037 0.000 0.994 122 E CA 1.337 57.755 56.400 0.031 0.000 0.801 122 E CB 0.027 29.738 29.700 0.019 0.000 0.743 122 E HN 0.576 nan 8.360 nan 0.000 0.453 123 Q N -0.463 119.357 119.800 0.032 0.000 2.224 123 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 123 Q C 2.010 178.036 176.000 0.044 0.000 0.970 123 Q CA 0.914 56.736 55.803 0.033 0.000 0.865 123 Q CB 0.022 28.776 28.738 0.027 0.000 0.922 123 Q HN 0.235 nan 8.270 nan 0.000 0.445 124 A N 1.213 124.069 122.820 0.059 0.000 1.854 124 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 124 A C 2.028 179.660 177.584 0.079 0.000 1.192 124 A CA 0.895 52.977 52.037 0.075 0.000 0.611 124 A CB -0.524 18.537 19.000 0.101 0.000 0.832 124 A HN 0.267 nan 8.150 nan 0.000 0.442 125 I N -0.475 120.152 120.570 0.095 0.000 2.361 125 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 125 I C 2.481 178.635 176.117 0.062 0.000 1.133 125 I CA 1.671 63.031 61.300 0.101 0.000 1.413 125 I CB -0.367 37.705 38.000 0.121 0.000 1.073 125 I HN 0.513 nan 8.210 nan 0.000 0.424 126 E N 1.217 121.447 120.200 0.049 0.000 2.118 126 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 126 E C 1.830 178.446 176.600 0.026 0.000 0.992 126 E CA 1.221 57.641 56.400 0.034 0.000 0.804 126 E CB 0.149 29.866 29.700 0.029 0.000 0.741 126 E HN 0.416 nan 8.360 nan 0.000 0.458 127 R N -1.170 119.346 120.500 0.026 0.000 2.393 127 R HA 0.265 4.605 4.340 -0.000 0.000 0.244 127 R C 0.322 176.626 176.300 0.008 0.000 0.920 127 R CA 0.375 56.482 56.100 0.012 0.000 1.076 127 R CB 1.102 31.406 30.300 0.007 0.000 1.119 127 R HN -0.049 nan 8.270 nan 0.000 0.524 128 A N 0.555 123.386 122.820 0.019 0.000 2.701 128 A HA 0.495 4.814 4.320 -0.000 0.000 0.297 128 A C 0.708 178.296 177.584 0.006 0.000 1.197 128 A CA 0.011 52.056 52.037 0.012 0.000 0.963 128 A CB 0.249 19.266 19.000 0.030 0.000 1.175 128 A HN 0.272 nan 8.150 nan 0.000 0.531 129 G N -0.870 107.934 108.800 0.006 0.000 2.245 129 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.130 129 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.130 129 G C 0.092 174.998 174.900 0.010 0.000 1.040 129 G CA 0.184 45.286 45.100 0.004 0.000 0.713 129 G HN 0.595 nan 8.290 nan 0.000 0.488 130 T N -0.699 113.864 114.554 0.015 0.000 2.501 130 T HA 0.379 4.728 4.350 -0.000 0.000 0.201 130 T C 1.707 176.416 174.700 0.016 0.000 0.734 130 T CA 0.133 62.244 62.100 0.018 0.000 1.356 130 T CB 0.393 69.277 68.868 0.027 0.000 1.754 130 T HN -0.013 nan 8.240 nan 0.000 0.455 131 K N 1.771 122.181 120.400 0.017 0.000 2.034 131 K HA -0.070 4.250 4.320 -0.000 0.000 0.214 131 K C 1.935 178.543 176.600 0.013 0.000 1.051 131 K CA 1.798 58.094 56.287 0.015 0.000 0.931 131 K CB -0.826 31.684 32.500 0.016 0.000 0.715 131 K HN 0.501 nan 8.250 nan 0.000 0.446 132 A N 0.826 123.654 122.820 0.013 0.000 2.302 132 A HA 0.375 4.695 4.320 -0.000 0.000 0.219 132 A C 0.898 178.486 177.584 0.007 0.000 1.243 132 A CA 0.815 52.858 52.037 0.010 0.000 0.856 132 A CB -0.415 18.591 19.000 0.010 0.000 0.893 132 A HN 0.473 nan 8.150 nan 0.000 0.491 133 G N -0.120 108.684 108.800 0.007 0.000 2.568 133 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.222 133 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.222 133 G C -0.501 174.400 174.900 0.001 0.000 1.321 133 G CA -0.114 44.988 45.100 0.005 0.000 0.893 133 G HN 0.719 nan 8.290 nan 0.000 0.569 134 N N 0.290 118.987 118.700 -0.005 0.000 2.483 134 N HA 0.294 5.034 4.740 -0.000 0.000 0.267 134 N C 1.006 176.501 175.510 -0.024 0.000 0.998 134 N CA -0.362 52.681 53.050 -0.012 0.000 0.918 134 N CB 1.582 40.062 38.487 -0.011 0.000 1.215 134 N HN 0.705 nan 8.380 nan 0.000 0.500 135 K N 2.021 122.402 120.400 -0.033 0.000 2.211 135 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 135 K C 1.542 178.102 176.600 -0.065 0.000 1.047 135 K CA 1.579 57.834 56.287 -0.053 0.000 0.935 135 K CB -0.036 32.420 32.500 -0.074 0.000 0.728 135 K HN 0.669 nan 8.250 nan 0.000 0.452 136 G N 0.191 108.956 108.800 -0.059 0.000 2.418 136 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 136 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 136 G C 1.429 176.293 174.900 -0.060 0.000 1.158 136 G CA 0.730 45.790 45.100 -0.066 0.000 0.771 136 G HN 0.174 nan 8.290 nan 0.000 0.545 137 V N 1.417 121.304 119.914 -0.044 0.000 2.358 137 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 137 V C 2.516 178.576 176.094 -0.056 0.000 1.047 137 V CA 2.053 64.329 62.300 -0.040 0.000 1.035 137 V CB -0.348 31.466 31.823 -0.015 0.000 0.658 137 V HN 0.295 nan 8.190 nan 0.000 0.452 138 D N -0.602 119.770 120.400 -0.047 0.000 2.144 138 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 138 D C 2.143 178.407 176.300 -0.059 0.000 0.984 138 D CA 1.580 55.552 54.000 -0.046 0.000 0.834 138 D CB -0.287 40.493 40.800 -0.033 0.000 0.955 138 D HN 0.453 nan 8.370 nan 0.000 0.465 139 C N 0.990 120.249 119.300 -0.068 0.000 2.457 139 C HA 0.082 4.542 4.460 -0.000 0.000 0.278 139 C C 2.914 177.856 174.990 -0.081 0.000 1.309 139 C CA 0.477 59.452 59.018 -0.071 0.000 1.735 139 C CB -0.826 26.862 27.740 -0.085 0.000 1.992 139 C HN 0.356 nan 8.230 nan 0.000 0.493 140 A N 0.584 123.347 122.820 -0.096 0.000 1.858 140 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 140 A C 2.275 179.762 177.584 -0.161 0.000 1.190 140 A CA 2.276 54.243 52.037 -0.117 0.000 0.617 140 A CB -0.883 18.047 19.000 -0.117 0.000 0.827 140 A HN 0.338 nan 8.150 nan 0.000 0.443 141 V N -0.059 119.735 119.914 -0.200 0.000 2.332 141 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 141 V C 2.792 178.812 176.094 -0.122 0.000 1.055 141 V CA 2.416 64.572 62.300 -0.240 0.000 1.038 141 V CB -0.900 30.812 31.823 -0.184 0.000 0.651 141 V HN 0.559 nan 8.190 nan 0.000 0.450 142 S N -0.152 115.502 115.700 -0.077 0.000 2.382 142 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 142 S C 2.213 176.793 174.600 -0.032 0.000 1.027 142 S CA 1.321 59.498 58.200 -0.038 0.000 0.991 142 S CB -0.451 62.736 63.200 -0.022 0.000 0.823 142 S HN 0.662 nan 8.310 nan 0.000 0.469 143 A N 1.624 124.416 122.820 -0.047 0.000 1.877 143 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 143 A C 2.057 179.626 177.584 -0.025 0.000 1.186 143 A CA 1.282 53.298 52.037 -0.034 0.000 0.620 143 A CB -0.746 18.225 19.000 -0.048 0.000 0.822 143 A HN 0.478 nan 8.150 nan 0.000 0.443 144 I N -0.772 119.769 120.570 -0.048 0.000 2.127 144 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 144 I C 2.631 178.744 176.117 -0.006 0.000 1.075 144 I CA 1.919 63.201 61.300 -0.029 0.000 1.334 144 I CB -0.435 37.528 38.000 -0.061 0.000 1.040 144 I HN 0.546 nan 8.210 nan 0.000 0.405 145 E N 0.747 120.940 120.200 -0.011 0.000 2.049 145 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 145 E C 2.356 178.971 176.600 0.024 0.000 1.007 145 E CA 1.559 57.964 56.400 0.009 0.000 0.809 145 E CB 0.052 29.757 29.700 0.008 0.000 0.749 145 E HN 0.250 nan 8.360 nan 0.000 0.450 146 M N 0.257 119.872 119.600 0.025 0.000 2.149 146 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 146 M C 2.345 178.677 176.300 0.054 0.000 1.064 146 M CA 1.481 56.808 55.300 0.045 0.000 1.102 146 M CB -1.214 31.406 32.600 0.033 0.000 1.369 146 M HN 0.240 nan 8.290 nan 0.000 0.408 147 A N 0.631 123.473 122.820 0.037 0.000 1.877 147 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 147 A C 2.030 179.638 177.584 0.039 0.000 1.186 147 A CA 2.060 54.121 52.037 0.041 0.000 0.620 147 A CB -1.085 17.934 19.000 0.032 0.000 0.822 147 A HN 0.635 nan 8.150 nan 0.000 0.443 148 N N -0.516 118.201 118.700 0.028 0.000 2.084 148 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 148 N C 1.687 177.202 175.510 0.008 0.000 1.030 148 N CA 1.275 54.335 53.050 0.016 0.000 0.849 148 N CB -0.241 38.254 38.487 0.013 0.000 1.012 148 N HN 0.394 nan 8.380 nan 0.000 0.423 149 L N 1.633 122.873 121.223 0.027 0.000 2.131 149 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 149 L C 1.545 178.447 176.870 0.054 0.000 1.092 149 L CA 1.603 56.458 54.840 0.026 0.000 0.759 149 L CB -0.660 41.458 42.059 0.098 0.000 0.903 149 L HN 0.200 nan 8.230 nan 0.000 0.435 150 N N -0.882 117.895 118.700 0.129 0.000 2.453 150 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 150 N C 1.781 177.358 175.510 0.111 0.000 1.041 150 N CA 0.302 53.477 53.050 0.208 0.000 0.900 150 N CB 0.053 38.627 38.487 0.145 0.000 0.961 150 N HN 0.434 nan 8.380 nan 0.000 0.443 151 R N -0.182 120.328 120.500 0.017 0.000 2.090 151 R HA 0.052 4.392 4.340 -0.000 0.000 0.228 151 R C 1.908 178.158 176.300 -0.082 0.000 1.110 151 R CA 0.980 57.070 56.100 -0.016 0.000 0.973 151 R CB -0.010 30.274 30.300 -0.027 0.000 0.869 151 R HN 0.095 nan 8.270 nan 0.000 0.440 152 S N 0.261 115.832 115.700 -0.215 0.000 2.547 152 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 152 S C -0.211 174.055 174.600 -0.556 0.000 0.980 152 S CA 0.744 58.697 58.200 -0.412 0.000 0.941 152 S CB -0.007 62.842 63.200 -0.584 0.000 0.763 152 S HN 0.087 nan 8.310 nan 0.000 0.532 153 F N 2.437 122.386 119.950 -0.002 0.000 2.359 153 F HA 0.452 4.979 4.527 -0.000 0.000 0.370 153 F C 0.553 176.351 175.800 -0.003 0.000 1.077 153 F CA -1.107 56.891 58.000 -0.003 0.000 1.136 153 F CB 0.058 39.056 39.000 -0.004 0.000 1.387 153 F HN -0.094 nan 8.300 nan 0.000 0.468 154 E N 0.000 120.279 120.200 0.132 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 0.080 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