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_E 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 55.303 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 1.894 120.596 118.700 0.003 0.000 2.446 2 N HA 0.517 5.257 4.740 0.000 0.000 0.265 2 N C -1.422 174.087 175.510 -0.002 0.000 0.975 2 N CA -0.466 52.583 53.050 -0.002 0.000 0.928 2 N CB 1.771 40.256 38.487 -0.004 0.000 1.160 2 N HN 0.436 nan 8.380 nan 0.000 0.495 3 I N 2.857 123.424 120.570 -0.006 0.000 2.428 3 I HA 0.384 4.554 4.170 0.000 0.000 0.289 3 I C 0.609 176.714 176.117 -0.019 0.000 1.019 3 I CA -0.518 60.779 61.300 -0.005 0.000 1.351 3 I CB 0.478 38.477 38.000 -0.003 0.000 1.412 3 I HN 0.326 nan 8.210 nan 0.000 0.513 4 I N 6.222 126.781 120.570 -0.018 0.000 2.410 4 I HA 0.353 4.523 4.170 0.000 0.000 0.286 4 I C 0.092 176.194 176.117 -0.026 0.000 1.009 4 I CA -0.389 60.880 61.300 -0.051 0.000 1.111 4 I CB 1.390 39.343 38.000 -0.078 0.000 1.262 4 I HN 0.588 nan 8.210 nan 0.000 0.443 5 Q N 3.368 123.148 119.800 -0.033 0.000 3.105 5 Q HA 0.810 5.150 4.340 0.000 0.000 0.280 5 Q C -0.325 175.667 176.000 -0.014 0.000 1.042 5 Q CA -1.170 54.628 55.803 -0.009 0.000 0.857 5 Q CB 2.640 31.377 28.738 -0.003 0.000 1.468 5 Q HN 0.738 nan 8.270 nan 0.000 0.494 6 G N 1.501 110.303 108.800 0.004 0.000 2.733 6 G HA2 0.290 4.250 3.960 0.000 0.000 0.289 6 G HA3 0.290 4.250 3.960 0.000 0.000 0.289 6 G C -1.130 173.779 174.900 0.014 0.000 1.473 6 G CA -0.583 44.522 45.100 0.008 0.000 1.123 6 G HN 0.528 nan 8.290 nan 0.000 0.544 7 N N 1.684 120.393 118.700 0.014 0.000 2.379 7 N HA 0.210 4.950 4.740 0.000 0.000 0.260 7 N C 0.030 175.566 175.510 0.044 0.000 1.254 7 N CA -0.681 52.384 53.050 0.025 0.000 0.958 7 N CB 1.381 39.879 38.487 0.019 0.000 1.208 7 N HN 0.153 nan 8.380 nan 0.000 0.532 8 L N 0.928 122.193 121.223 0.070 0.000 2.851 8 L HA 0.280 4.620 4.340 0.000 0.000 0.237 8 L C -0.157 176.815 176.870 0.170 0.000 1.257 8 L CA -0.289 54.632 54.840 0.134 0.000 1.061 8 L CB -0.898 41.289 42.059 0.213 0.000 1.372 8 L HN 0.305 nan 8.230 nan 0.000 0.493 9 V N 0.420 120.388 119.914 0.091 0.000 2.334 9 V HA 0.334 4.454 4.120 0.000 0.000 0.267 9 V C 1.516 177.654 176.094 0.073 0.000 1.040 9 V CA -0.048 62.296 62.300 0.074 0.000 0.866 9 V CB 1.108 32.953 31.823 0.037 0.000 1.019 9 V HN 0.523 nan 8.190 nan 0.000 0.468 10 G N 3.114 111.973 108.800 0.098 0.000 2.712 10 G HA2 -0.052 3.908 3.960 0.000 0.000 0.212 10 G HA3 -0.052 3.908 3.960 0.000 0.000 0.212 10 G C 0.782 175.713 174.900 0.052 0.000 1.142 10 G CA 0.049 45.194 45.100 0.074 0.000 0.789 10 G HN 0.590 nan 8.290 nan 0.000 0.535 11 T N 1.076 115.656 114.554 0.044 0.000 2.849 11 T HA 0.346 4.696 4.350 0.000 0.000 0.289 11 T C 1.578 176.293 174.700 0.025 0.000 1.010 11 T CA 1.393 63.511 62.100 0.030 0.000 1.161 11 T CB 0.460 69.341 68.868 0.021 0.000 0.989 11 T HN 0.933 nan 8.240 nan 0.000 0.523 12 G N 2.759 111.573 108.800 0.023 0.000 2.199 12 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 12 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 12 G C 0.182 175.096 174.900 0.023 0.000 0.982 12 G CA -0.157 44.954 45.100 0.019 0.000 0.632 12 G HN 0.674 nan 8.290 nan 0.000 0.529 13 L N 0.188 121.429 121.223 0.030 0.000 2.417 13 L HA 0.516 4.856 4.340 0.000 0.000 0.268 13 L C 0.723 177.622 176.870 0.050 0.000 1.158 13 L CA -0.212 54.650 54.840 0.037 0.000 0.819 13 L CB 1.099 43.180 42.059 0.037 0.000 1.112 13 L HN 0.051 nan 8.230 nan 0.000 0.458 14 K N 3.216 123.657 120.400 0.068 0.000 2.425 14 K HA 0.501 4.821 4.320 0.000 0.000 0.259 14 K C -1.168 175.550 176.600 0.198 0.000 0.978 14 K CA -0.560 55.795 56.287 0.112 0.000 0.883 14 K CB 1.032 33.571 32.500 0.065 0.000 1.110 14 K HN 0.315 nan 8.250 nan 0.000 0.436 15 I N 2.478 123.151 120.570 0.171 0.000 2.441 15 I HA 0.395 4.565 4.170 0.000 0.000 0.295 15 I C 0.632 176.731 176.117 -0.031 0.000 0.994 15 I CA -0.699 60.652 61.300 0.084 0.000 1.144 15 I CB 1.476 39.480 38.000 0.008 0.000 1.314 15 I HN 0.648 nan 8.210 nan 0.000 0.445 16 G N 6.390 114.991 108.800 -0.332 0.000 2.415 16 G HA2 0.780 4.741 3.960 0.000 0.000 0.327 16 G HA3 0.780 4.741 3.960 0.000 0.000 0.327 16 G C -0.865 173.808 174.900 -0.379 0.000 1.182 16 G CA -0.401 44.278 45.100 -0.701 0.000 0.924 16 G HN 0.459 nan 8.290 nan 0.000 0.470 17 I N 1.262 121.649 120.570 -0.305 0.000 2.545 17 I HA 0.360 4.530 4.170 0.000 0.000 0.292 17 I C -0.733 175.226 176.117 -0.263 0.000 1.040 17 I CA -1.099 60.054 61.300 -0.246 0.000 1.068 17 I CB 2.630 40.501 38.000 -0.215 0.000 1.251 17 I HN 0.084 nan 8.210 nan 0.000 0.424 18 V N 6.597 126.368 119.914 -0.239 0.000 2.378 18 V HA 0.451 4.571 4.120 0.000 0.000 0.288 18 V C -0.210 175.714 176.094 -0.282 0.000 1.016 18 V CA -0.632 61.533 62.300 -0.226 0.000 0.840 18 V CB 1.886 33.634 31.823 -0.125 0.000 0.994 18 V HN 0.416 nan 8.190 nan 0.000 0.431 19 V N 3.224 122.862 119.914 -0.459 0.000 2.555 19 V HA 0.752 4.872 4.120 0.000 0.000 0.302 19 V C 0.749 176.684 176.094 -0.264 0.000 1.038 19 V CA -0.542 61.431 62.300 -0.545 0.000 0.887 19 V CB 1.973 33.063 31.823 -1.222 0.000 0.991 19 V HN 0.902 nan 8.190 nan 0.000 0.434 20 G N 2.395 111.181 108.800 -0.024 0.000 2.372 20 G HA2 0.376 4.336 3.960 0.000 0.000 0.283 20 G HA3 0.376 4.336 3.960 0.000 0.000 0.283 20 G C 0.581 175.744 174.900 0.439 0.000 1.177 20 G CA -0.490 44.733 45.100 0.205 0.000 0.842 20 G HN 0.747 nan 8.290 nan 0.000 0.503 21 R N 1.194 121.996 120.500 0.503 0.000 2.115 21 R HA -0.033 4.307 4.340 0.000 0.000 0.226 21 R C 0.480 176.968 176.300 0.314 0.000 1.100 21 R CA 0.072 56.430 56.100 0.429 0.000 0.980 21 R CB -0.123 30.310 30.300 0.222 0.000 0.875 21 R HN 0.466 nan 8.270 nan 0.000 0.445 22 F N 3.195 123.254 119.950 0.183 0.000 2.608 22 F HA -0.091 4.436 4.527 0.000 0.000 0.380 22 F C 0.675 176.566 175.800 0.152 0.000 1.083 22 F CA 0.304 58.390 58.000 0.143 0.000 1.266 22 F CB 0.176 39.257 39.000 0.135 0.000 1.076 22 F HN 0.183 nan 8.300 nan 0.000 0.574 23 N N 2.575 121.467 118.700 0.320 0.000 2.747 23 N HA -0.241 4.499 4.740 0.000 0.000 0.249 23 N C 0.874 176.549 175.510 0.274 0.000 1.107 23 N CA 1.057 54.294 53.050 0.312 0.000 0.707 23 N CB -1.091 37.632 38.487 0.393 0.000 1.054 23 N HN 0.808 nan 8.380 nan 0.000 0.555 24 D N -0.636 119.903 120.400 0.233 0.000 2.311 24 D HA -0.196 4.444 4.640 0.000 0.000 0.212 24 D C 1.552 177.974 176.300 0.204 0.000 0.972 24 D CA 0.496 54.639 54.000 0.237 0.000 0.887 24 D CB -0.672 40.215 40.800 0.145 0.000 0.915 24 D HN 0.519 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 -0.164 4.364 4.527 0.000 0.000 0.300 25 F C 2.014 177.854 175.800 0.067 0.000 1.089 25 F CA 1.240 59.272 58.000 0.053 0.000 1.282 25 F CB 0.121 39.144 39.000 0.038 0.000 1.010 25 F HN -0.126 nan 8.300 nan 0.000 0.485 26 I N -0.302 120.421 120.570 0.254 0.000 2.499 26 I HA -0.131 4.039 4.170 0.000 0.000 0.243 26 I C 2.659 178.833 176.117 0.095 0.000 1.085 26 I CA 1.589 62.983 61.300 0.157 0.000 1.422 26 I CB -1.809 36.310 38.000 0.200 0.000 1.165 26 I HN 0.185 nan 8.210 nan 0.000 0.440 27 T N 0.105 114.744 114.554 0.141 0.000 2.778 27 T HA -0.193 4.157 4.350 0.000 0.000 0.269 27 T C 2.026 176.798 174.700 0.121 0.000 1.050 27 T CA 2.025 64.194 62.100 0.116 0.000 1.137 27 T CB -0.852 68.115 68.868 0.165 0.000 0.860 27 T HN 0.405 nan 8.240 nan 0.000 0.468 28 S N 1.570 117.377 115.700 0.179 0.000 2.382 28 S HA -0.036 4.434 4.470 0.000 0.000 0.228 28 S C 2.059 176.697 174.600 0.063 0.000 1.027 28 S CA 0.488 58.801 58.200 0.189 0.000 0.991 28 S CB -0.356 62.929 63.200 0.141 0.000 0.823 28 S HN 0.330 nan 8.310 nan 0.000 0.469 29 K N 1.298 121.698 120.400 0.001 0.000 2.217 29 K HA 0.249 4.569 4.320 0.000 0.000 0.202 29 K C 2.019 178.611 176.600 -0.014 0.000 1.051 29 K CA 0.532 56.802 56.287 -0.028 0.000 0.952 29 K CB -0.632 31.829 32.500 -0.065 0.000 0.736 29 K HN 0.448 nan 8.250 nan 0.000 0.453 30 L N 0.240 121.458 121.223 -0.009 0.000 2.072 30 L HA -0.155 4.185 4.340 0.000 0.000 0.205 30 L C 2.335 179.179 176.870 -0.044 0.000 1.079 30 L CA 0.492 55.313 54.840 -0.030 0.000 0.752 30 L CB -0.443 41.592 42.059 -0.041 0.000 0.906 30 L HN 0.076 nan 8.230 nan 0.000 0.436 31 L N 0.080 121.280 121.223 -0.039 0.000 2.017 31 L HA -0.206 4.134 4.340 0.000 0.000 0.208 31 L C 2.802 179.660 176.870 -0.021 0.000 1.073 31 L CA 2.333 57.139 54.840 -0.056 0.000 0.745 31 L CB -0.701 41.329 42.059 -0.047 0.000 0.894 31 L HN 0.356 nan 8.230 nan 0.000 0.432 32 S N -1.059 114.644 115.700 0.006 0.000 2.399 32 S HA -0.071 4.399 4.470 0.000 0.000 0.231 32 S C 2.101 176.699 174.600 -0.004 0.000 1.022 32 S CA 0.749 58.955 58.200 0.009 0.000 0.983 32 S CB -1.576 61.631 63.200 0.012 0.000 0.803 32 S HN 0.517 nan 8.310 nan 0.000 0.480 33 G N 1.561 110.354 108.800 -0.013 0.000 2.418 33 G HA2 0.085 4.045 3.960 0.000 0.000 0.217 33 G HA3 0.085 4.045 3.960 0.000 0.000 0.217 33 G C 1.689 176.576 174.900 -0.020 0.000 1.158 33 G CA 0.791 45.883 45.100 -0.015 0.000 0.771 33 G HN 0.774 nan 8.290 nan 0.000 0.545 34 A N 0.796 123.594 122.820 -0.037 0.000 1.902 34 A HA -0.032 4.288 4.320 0.000 0.000 0.217 34 A C 2.151 179.715 177.584 -0.034 0.000 1.181 34 A CA 2.045 54.052 52.037 -0.050 0.000 0.623 34 A CB -0.513 18.444 19.000 -0.072 0.000 0.818 34 A HN 0.511 nan 8.150 nan 0.000 0.443 35 E N -0.043 120.144 120.200 -0.022 0.000 2.038 35 E HA -0.310 4.040 4.350 0.000 0.000 0.195 35 E C 1.747 178.354 176.600 0.010 0.000 1.000 35 E CA 1.753 58.150 56.400 -0.005 0.000 0.803 35 E CB -0.323 29.380 29.700 0.005 0.000 0.750 35 E HN 0.588 nan 8.360 nan 0.000 0.448 36 D N -0.274 120.135 120.400 0.014 0.000 2.123 36 D HA -0.167 4.473 4.640 0.000 0.000 0.196 36 D C 1.901 178.231 176.300 0.050 0.000 0.992 36 D CA 1.949 55.965 54.000 0.027 0.000 0.833 36 D CB -0.200 40.613 40.800 0.022 0.000 0.954 36 D HN 0.325 nan 8.370 nan 0.000 0.455 37 A N 0.093 122.936 122.820 0.040 0.000 1.883 37 A HA -0.140 4.180 4.320 0.000 0.000 0.217 37 A C 2.408 180.046 177.584 0.091 0.000 1.186 37 A CA 1.343 53.421 52.037 0.068 0.000 0.624 37 A CB -0.953 18.035 19.000 -0.020 0.000 0.822 37 A HN 0.378 nan 8.150 nan 0.000 0.444 38 L N -0.599 120.634 121.223 0.017 0.000 2.017 38 L HA -0.205 4.135 4.340 0.000 0.000 0.208 38 L C 2.654 179.573 176.870 0.083 0.000 1.073 38 L CA 1.258 56.111 54.840 0.022 0.000 0.745 38 L CB -0.635 41.422 42.059 -0.003 0.000 0.894 38 L HN 0.394 nan 8.230 nan 0.000 0.432 39 L N -0.528 120.734 121.223 0.065 0.000 1.989 39 L HA -0.228 4.112 4.340 0.000 0.000 0.211 39 L C 2.661 179.574 176.870 0.072 0.000 1.071 39 L CA 1.427 56.303 54.840 0.059 0.000 0.749 39 L CB -0.643 41.440 42.059 0.040 0.000 0.890 39 L HN 0.249 nan 8.230 nan 0.000 0.431 40 R N -0.871 119.682 120.500 0.089 0.000 2.328 40 R HA -0.119 4.221 4.340 0.000 0.000 0.207 40 R C 1.178 177.479 176.300 0.002 0.000 1.056 40 R CA 0.639 56.769 56.100 0.049 0.000 1.016 40 R CB -0.256 30.071 30.300 0.045 0.000 0.872 40 R HN 0.467 nan 8.270 nan 0.000 0.471 41 H N -1.485 117.586 119.070 0.002 0.000 2.549 41 H HA 0.189 4.745 4.556 0.000 0.000 0.279 41 H C 1.130 176.461 175.328 0.004 0.000 1.018 41 H CA 0.646 56.696 56.048 0.002 0.000 1.175 41 H CB 1.220 30.983 29.762 0.002 0.000 1.485 41 H HN 0.386 nan 8.280 nan 0.000 0.543 42 G N -0.105 108.746 108.800 0.086 0.000 2.179 42 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 42 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 42 G C 0.018 174.949 174.900 0.052 0.000 0.990 42 G CA 0.133 45.265 45.100 0.053 0.000 0.646 42 G HN 0.193 nan 8.290 nan 0.000 0.517 43 V N 1.533 121.485 119.914 0.063 0.000 2.614 43 V HA 0.435 4.555 4.120 0.000 0.000 0.291 43 V C 0.589 176.707 176.094 0.039 0.000 1.049 43 V CA 0.174 62.502 62.300 0.047 0.000 1.038 43 V CB 1.589 33.439 31.823 0.044 0.000 0.980 43 V HN 0.413 nan 8.190 nan 0.000 0.481 44 D N 2.993 123.413 120.400 0.034 0.000 2.312 44 D HA 0.101 4.741 4.640 0.000 0.000 0.252 44 D C 1.294 177.614 176.300 0.033 0.000 1.150 44 D CA 0.288 54.306 54.000 0.030 0.000 0.870 44 D CB 1.713 42.528 40.800 0.026 0.000 1.153 44 D HN 0.628 nan 8.370 nan 0.000 0.457 45 T N 2.919 117.491 114.554 0.030 0.000 2.760 45 T HA -0.253 4.097 4.350 0.000 0.000 0.269 45 T C 1.191 175.913 174.700 0.036 0.000 1.047 45 T CA 2.126 64.244 62.100 0.032 0.000 1.139 45 T CB -0.319 68.566 68.868 0.029 0.000 0.855 45 T HN 0.497 nan 8.240 nan 0.000 0.471 46 N N 0.735 119.456 118.700 0.035 0.000 2.494 46 N HA 0.024 4.764 4.740 0.000 0.000 0.182 46 N C 0.912 176.450 175.510 0.047 0.000 1.076 46 N CA 0.698 53.771 53.050 0.038 0.000 0.908 46 N CB 0.132 38.637 38.487 0.030 0.000 0.967 46 N HN 0.392 nan 8.380 nan 0.000 0.449 47 D N 0.243 120.672 120.400 0.048 0.000 2.319 47 D HA 0.121 4.761 4.640 0.000 0.000 0.230 47 D C -0.237 176.118 176.300 0.093 0.000 1.094 47 D CA 0.325 54.362 54.000 0.062 0.000 0.856 47 D CB 0.389 41.219 40.800 0.050 0.000 0.915 47 D HN 0.319 nan 8.370 nan 0.000 0.517 48 I N 1.342 121.959 120.570 0.078 0.000 2.382 48 I HA 0.167 4.337 4.170 0.000 0.000 0.286 48 I C -0.490 175.670 176.117 0.071 0.000 1.002 48 I CA -0.732 60.608 61.300 0.067 0.000 1.135 48 I CB 1.691 39.709 38.000 0.029 0.000 1.288 48 I HN -0.387 nan 8.210 nan 0.000 0.448 49 D N 6.476 126.925 120.400 0.081 0.000 2.256 49 D HA 0.426 5.066 4.640 0.000 0.000 0.240 49 D C -0.491 175.781 176.300 -0.048 0.000 1.062 49 D CA -0.225 53.815 54.000 0.067 0.000 0.832 49 D CB 2.901 43.815 40.800 0.190 0.000 1.135 49 D HN 0.048 nan 8.370 nan 0.000 0.484 50 V N 1.226 121.123 119.914 -0.027 0.000 2.417 50 V HA 0.716 4.836 4.120 0.000 0.000 0.291 50 V C -0.026 176.026 176.094 -0.070 0.000 1.024 50 V CA -0.802 61.434 62.300 -0.105 0.000 0.861 50 V CB 1.562 33.328 31.823 -0.095 0.000 0.985 50 V HN 0.693 nan 8.190 nan 0.000 0.436 51 A N 4.444 127.175 122.820 -0.148 0.000 2.330 51 A HA 0.775 5.095 4.320 0.000 0.000 0.313 51 A C -1.409 176.109 177.584 -0.110 0.000 1.124 51 A CA -0.508 51.506 52.037 -0.037 0.000 0.774 51 A CB 0.681 19.678 19.000 -0.006 0.000 1.198 51 A HN 0.804 nan 8.150 nan 0.000 0.465 52 W N 2.043 123.365 121.300 0.037 0.000 2.417 52 W HA 0.517 5.177 4.660 -0.000 0.000 0.317 52 W C 0.126 176.680 176.519 0.059 0.000 1.121 52 W CA -0.198 57.173 57.345 0.043 0.000 1.208 52 W CB 1.961 31.444 29.460 0.038 0.000 1.253 52 W HN 0.706 nan 8.180 nan 0.000 0.533 53 V N 1.732 121.826 119.914 0.300 0.000 3.001 53 V HA 0.558 4.678 4.120 0.000 0.000 0.314 53 V C -2.286 173.957 176.094 0.249 0.000 1.099 53 V CA -2.713 59.721 62.300 0.224 0.000 0.989 53 V CB 1.800 33.721 31.823 0.164 0.000 1.040 53 V HN 0.316 nan 8.190 nan 0.000 0.434 54 P HA 0.048 nan 4.420 nan 0.000 0.208 54 P C 0.665 178.135 177.300 0.284 0.000 1.180 54 P CA 2.335 65.561 63.100 0.210 0.000 0.935 54 P CB -0.070 31.724 31.700 0.157 0.000 0.785 55 G N -3.392 105.560 108.800 0.254 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 0.548 175.551 174.900 0.172 0.000 1.371 55 G CA 0.053 45.302 45.100 0.247 0.000 1.009 55 G HN 0.167 nan 8.290 nan 0.000 0.523 56 A N -0.828 122.054 122.820 0.104 0.000 2.019 56 A HA 0.047 4.367 4.320 0.000 0.000 0.219 56 A C 1.938 179.574 177.584 0.087 0.000 1.164 56 A CA 1.547 53.623 52.037 0.064 0.000 0.644 56 A CB -0.530 18.469 19.000 -0.002 0.000 0.805 56 A HN 0.633 nan 8.150 nan 0.000 0.449 57 F N 0.627 120.570 119.950 -0.010 0.000 2.216 57 F HA -0.111 4.416 4.527 0.000 0.000 0.300 57 F C 1.983 177.802 175.800 0.031 0.000 1.085 57 F CA 1.936 59.935 58.000 -0.002 0.000 1.326 57 F CB 0.064 39.060 39.000 -0.008 0.000 1.027 57 F HN 0.242 nan 8.300 nan 0.000 0.497 58 E N 0.195 120.549 120.200 0.257 0.000 2.216 58 E HA -0.056 4.294 4.350 0.000 0.000 0.192 58 E C 2.288 178.988 176.600 0.165 0.000 0.988 58 E CA 0.645 57.160 56.400 0.191 0.000 0.834 58 E CB -0.302 29.486 29.700 0.147 0.000 0.772 58 E HN 0.418 nan 8.360 nan 0.000 0.479 59 I N 1.304 121.939 120.570 0.108 0.000 2.145 59 I HA -0.277 3.893 4.170 0.000 0.000 0.244 59 I C -0.759 175.398 176.117 0.067 0.000 1.075 59 I CA 1.456 62.797 61.300 0.070 0.000 1.332 59 I CB -1.437 36.582 38.000 0.031 0.000 1.033 59 I HN 0.139 nan 8.210 nan 0.000 0.410 60 P HA -0.227 nan 4.420 nan 0.000 0.215 60 P C 1.771 179.117 177.300 0.075 0.000 1.157 60 P CA 1.533 64.645 63.100 0.020 0.000 0.874 60 P CB -0.149 31.524 31.700 -0.045 0.000 0.790 61 F N 0.679 120.619 119.950 -0.016 0.000 2.091 61 F HA -0.260 4.267 4.527 0.000 0.000 0.299 61 F C 2.176 177.983 175.800 0.011 0.000 1.103 61 F CA 2.026 60.032 58.000 0.010 0.000 1.228 61 F CB -0.833 38.193 39.000 0.044 0.000 0.984 61 F HN -0.135 nan 8.300 nan 0.000 0.477 62 A N 0.075 123.052 122.820 0.263 0.000 1.929 62 A HA 0.042 4.362 4.320 0.000 0.000 0.216 62 A C 2.352 179.930 177.584 -0.009 0.000 1.176 62 A CA 1.416 53.529 52.037 0.127 0.000 0.628 62 A CB -1.494 17.599 19.000 0.154 0.000 0.816 62 A HN 0.510 nan 8.150 nan 0.000 0.444 63 A N 0.127 122.938 122.820 -0.015 0.000 1.902 63 A HA -0.175 4.145 4.320 0.000 0.000 0.217 63 A C 2.110 179.655 177.584 -0.065 0.000 1.181 63 A CA 2.105 54.109 52.037 -0.054 0.000 0.623 63 A CB -0.443 18.533 19.000 -0.041 0.000 0.818 63 A HN 0.571 nan 8.150 nan 0.000 0.443 64 K N -0.071 120.280 120.400 -0.082 0.000 2.025 64 K HA -0.135 4.185 4.320 0.000 0.000 0.207 64 K C 2.027 178.561 176.600 -0.109 0.000 1.049 64 K CA 1.649 57.877 56.287 -0.098 0.000 0.933 64 K CB -0.179 32.245 32.500 -0.127 0.000 0.714 64 K HN 0.386 nan 8.250 nan 0.000 0.438 65 K N 0.125 120.423 120.400 -0.170 0.000 2.057 65 K HA -0.119 4.201 4.320 0.000 0.000 0.207 65 K C 2.234 178.818 176.600 -0.028 0.000 1.049 65 K CA 1.798 58.001 56.287 -0.141 0.000 0.931 65 K CB -0.126 32.244 32.500 -0.217 0.000 0.714 65 K HN 0.284 nan 8.250 nan 0.000 0.440 66 M N 0.200 119.797 119.600 -0.005 0.000 2.117 66 M HA -0.133 4.347 4.480 0.000 0.000 0.262 66 M C 2.475 178.885 176.300 0.182 0.000 1.065 66 M CA 1.461 56.817 55.300 0.093 0.000 1.114 66 M CB -0.437 32.121 32.600 -0.069 0.000 1.361 66 M HN 0.172 nan 8.290 nan 0.000 0.408 67 A N 0.268 123.130 122.820 0.070 0.000 1.933 67 A HA -0.171 4.149 4.320 0.000 0.000 0.218 67 A C 1.875 179.504 177.584 0.075 0.000 1.175 67 A CA 1.635 53.728 52.037 0.093 0.000 0.628 67 A CB -0.686 18.326 19.000 0.020 0.000 0.814 67 A HN 0.535 nan 8.150 nan 0.000 0.444 68 E N -0.557 119.661 120.200 0.030 0.000 2.204 68 E HA -0.135 4.215 4.350 0.000 0.000 0.195 68 E C 2.017 178.624 176.600 0.012 0.000 0.990 68 E CA 1.377 57.780 56.400 0.005 0.000 0.821 68 E CB -0.284 29.400 29.700 -0.026 0.000 0.750 68 E HN 0.853 nan 8.360 nan 0.000 0.477 69 T N -1.134 113.442 114.554 0.036 0.000 3.098 69 T HA -0.101 4.249 4.350 0.000 0.000 0.266 69 T C 0.948 175.626 174.700 -0.036 0.000 1.145 69 T CA 0.634 62.735 62.100 0.002 0.000 1.092 69 T CB -0.238 68.636 68.868 0.011 0.000 0.908 69 T HN 0.104 nan 8.240 nan 0.000 0.526 70 K N 0.021 120.419 120.400 -0.004 0.000 3.104 70 K HA -0.254 4.066 4.320 0.000 0.000 0.285 70 K C 1.152 177.696 176.600 -0.094 0.000 1.136 70 K CA 1.263 57.537 56.287 -0.021 0.000 0.842 70 K CB -1.029 31.458 32.500 -0.022 0.000 1.217 70 K HN 0.588 nan 8.250 nan 0.000 0.467 71 K N 0.303 120.565 120.400 -0.230 0.000 2.459 71 K HA -0.014 4.306 4.320 0.000 0.000 0.193 71 K C -0.325 175.907 176.600 -0.612 0.000 1.030 71 K CA 0.527 56.524 56.287 -0.483 0.000 1.026 71 K CB 0.290 32.348 32.500 -0.736 0.000 0.809 71 K HN 0.159 nan 8.250 nan 0.000 0.504 72 Y N -0.169 120.127 120.300 -0.008 0.000 2.485 72 Y HA 0.214 4.764 4.550 0.000 0.000 0.345 72 Y C 0.539 176.436 175.900 -0.005 0.000 0.998 72 Y CA -1.202 56.894 58.100 -0.008 0.000 1.059 72 Y CB 1.697 40.149 38.460 -0.012 0.000 1.234 72 Y HN -0.112 nan 8.280 nan 0.000 0.461 73 D N 1.054 121.550 120.400 0.160 0.000 2.249 73 D HA 0.241 4.881 4.640 0.000 0.000 0.205 73 D C 0.201 176.548 176.300 0.079 0.000 0.962 73 D CA 0.941 54.994 54.000 0.090 0.000 0.860 73 D CB 0.506 41.344 40.800 0.064 0.000 0.955 73 D HN 0.527 nan 8.370 nan 0.000 0.505 74 A N -0.035 122.835 122.820 0.083 0.000 2.608 74 A HA 0.637 4.957 4.320 0.000 0.000 0.292 74 A C -1.586 175.991 177.584 -0.012 0.000 1.066 74 A CA -0.595 51.462 52.037 0.033 0.000 0.676 74 A CB 1.246 20.255 19.000 0.014 0.000 1.277 74 A HN 0.003 nan 8.150 nan 0.000 0.413 75 I N 1.259 121.800 120.570 -0.049 0.000 2.498 75 I HA 0.423 4.594 4.170 0.000 0.000 0.290 75 I C -0.996 175.065 176.117 -0.094 0.000 1.032 75 I CA -0.434 60.795 61.300 -0.117 0.000 1.073 75 I CB 1.936 39.857 38.000 -0.131 0.000 1.251 75 I HN 0.514 nan 8.210 nan 0.000 0.426 76 I N 5.044 125.541 120.570 -0.122 0.000 2.339 76 I HA 0.268 4.438 4.170 0.000 0.000 0.290 76 I C 0.185 176.229 176.117 -0.122 0.000 0.994 76 I CA -0.434 60.802 61.300 -0.106 0.000 1.191 76 I CB 1.870 39.802 38.000 -0.114 0.000 1.343 76 I HN 0.542 nan 8.210 nan 0.000 0.458 77 T N 4.768 119.266 114.554 -0.093 0.000 2.767 77 T HA 0.662 5.012 4.350 0.000 0.000 0.284 77 T C -0.648 173.970 174.700 -0.136 0.000 0.973 77 T CA -0.697 61.344 62.100 -0.097 0.000 0.996 77 T CB 1.328 70.180 68.868 -0.027 0.000 0.927 77 T HN 0.152 nan 8.240 nan 0.000 0.456 78 L N 3.164 124.292 121.223 -0.157 0.000 2.376 78 L HA 0.875 5.215 4.340 0.000 0.000 0.275 78 L C 0.410 177.205 176.870 -0.125 0.000 0.987 78 L CA -0.125 54.618 54.840 -0.162 0.000 0.828 78 L CB 1.431 43.382 42.059 -0.181 0.000 1.249 78 L HN 1.171 nan 8.230 nan 0.000 0.409 79 G N 1.046 109.783 108.800 -0.105 0.000 2.660 79 G HA2 0.680 4.640 3.960 0.000 0.000 0.290 79 G HA3 0.680 4.640 3.960 0.000 0.000 0.290 79 G C -1.537 173.348 174.900 -0.024 0.000 1.432 79 G CA -0.428 44.649 45.100 -0.038 0.000 0.807 79 G HN 0.273 nan 8.290 nan 0.000 0.485 80 T N 0.415 114.995 114.554 0.043 0.000 3.050 80 T HA 0.469 4.819 4.350 0.000 0.000 0.310 80 T C -0.865 173.884 174.700 0.081 0.000 0.978 80 T CA -0.260 61.879 62.100 0.065 0.000 1.013 80 T CB 1.413 70.353 68.868 0.120 0.000 1.000 80 T HN 0.502 nan 8.240 nan 0.000 0.447 81 V N 5.486 125.427 119.914 0.045 0.000 2.357 81 V HA 0.534 4.654 4.120 0.000 0.000 0.284 81 V C -0.119 176.107 176.094 0.220 0.000 1.018 81 V CA -0.754 61.571 62.300 0.041 0.000 0.841 81 V CB 1.143 32.900 31.823 -0.109 0.000 0.991 81 V HN 0.780 nan 8.190 nan 0.000 0.437 82 I N 4.578 125.283 120.570 0.225 0.000 2.377 82 I HA 0.493 4.663 4.170 0.000 0.000 0.293 82 I C 0.589 176.814 176.117 0.179 0.000 0.987 82 I CA -0.654 60.769 61.300 0.205 0.000 1.185 82 I CB 1.430 39.516 38.000 0.144 0.000 1.341 82 I HN 0.602 nan 8.210 nan 0.000 0.455 83 R N 3.965 124.401 120.500 -0.106 0.000 2.640 83 R HA 0.293 4.633 4.340 0.000 0.000 0.270 83 R C 0.240 176.479 176.300 -0.103 0.000 1.024 83 R CA 0.468 56.339 56.100 -0.382 0.000 1.085 83 R CB 0.589 30.373 30.300 -0.861 0.000 0.963 83 R HN 0.891 nan 8.270 nan 0.000 0.426 84 G N 0.858 109.642 108.800 -0.028 0.000 3.211 84 G HA2 0.440 4.400 3.960 0.000 0.000 0.167 84 G HA3 0.440 4.400 3.960 0.000 0.000 0.167 84 G C -0.073 174.827 174.900 -0.000 0.000 1.212 84 G CA 0.075 45.187 45.100 0.021 0.000 0.928 84 G HN 0.667 nan 8.290 nan 0.000 0.607 85 A N -1.093 121.742 122.820 0.026 0.000 2.132 85 A HA 0.408 4.728 4.320 0.000 0.000 0.213 85 A C 1.524 179.128 177.584 0.033 0.000 1.154 85 A CA 1.830 53.878 52.037 0.018 0.000 0.753 85 A CB -0.647 18.365 19.000 0.019 0.000 0.826 85 A HN 1.025 nan 8.150 nan 0.000 0.469 86 T N -4.322 110.272 114.554 0.066 0.000 2.870 86 T HA 0.388 4.738 4.350 0.000 0.000 0.277 86 T C 0.924 175.694 174.700 0.116 0.000 1.000 86 T CA 0.427 62.585 62.100 0.096 0.000 0.982 86 T CB 0.927 69.869 68.868 0.124 0.000 1.249 86 T HN 0.277 nan 8.240 nan 0.000 0.589 87 T N -2.575 112.064 114.554 0.141 0.000 3.129 87 T HA 0.048 4.398 4.350 0.000 0.000 0.251 87 T C 1.496 176.220 174.700 0.040 0.000 1.117 87 T CA 0.746 62.883 62.100 0.061 0.000 1.034 87 T CB -0.866 68.026 68.868 0.040 0.000 0.968 87 T HN 0.802 nan 8.240 nan 0.000 0.526 88 H N 1.000 120.155 119.070 0.142 0.000 2.325 88 H HA -0.242 4.314 4.556 0.000 0.000 0.293 88 H C 1.754 177.140 175.328 0.096 0.000 1.106 88 H CA 2.437 58.605 56.048 0.200 0.000 1.247 88 H CB -0.846 29.002 29.762 0.144 0.000 1.359 88 H HN 0.547 nan 8.280 nan 0.000 0.488 89 Y N 1.426 121.690 120.300 -0.060 0.000 2.096 89 Y HA -0.360 4.190 4.550 0.000 0.000 0.278 89 Y C 2.083 177.849 175.900 -0.223 0.000 1.192 89 Y CA 2.313 60.333 58.100 -0.133 0.000 1.143 89 Y CB -0.556 37.864 38.460 -0.067 0.000 0.963 89 Y HN 0.348 nan 8.280 nan 0.000 0.505 90 D N -0.568 119.706 120.400 -0.211 0.000 2.103 90 D HA -0.240 4.400 4.640 0.000 0.000 0.190 90 D C 2.023 178.031 176.300 -0.486 0.000 0.997 90 D CA 2.272 56.017 54.000 -0.426 0.000 0.833 90 D CB -0.906 39.553 40.800 -0.569 0.000 0.961 90 D HN 0.482 nan 8.370 nan 0.000 0.447 91 Y N 0.863 121.114 120.300 -0.081 0.000 2.181 91 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 91 Y C 2.664 178.522 175.900 -0.070 0.000 1.146 91 Y CA 0.218 58.288 58.100 -0.050 0.000 1.164 91 Y CB -1.135 37.329 38.460 0.006 0.000 0.982 91 Y HN -0.155 nan 8.280 nan 0.000 0.515 92 V N -1.270 118.597 119.914 -0.079 0.000 2.287 92 V HA -0.337 3.783 4.120 0.000 0.000 0.248 92 V C 2.431 178.429 176.094 -0.160 0.000 1.053 92 V CA 1.794 64.056 62.300 -0.063 0.000 1.027 92 V CB -1.106 30.581 31.823 -0.227 0.000 0.646 92 V HN 0.543 nan 8.190 nan 0.000 0.447 93 C N -0.053 119.066 119.300 -0.302 0.000 2.432 93 C HA -0.123 4.337 4.460 0.000 0.000 0.277 93 C C 2.737 177.619 174.990 -0.180 0.000 1.249 93 C CA 0.891 59.740 59.018 -0.283 0.000 1.725 93 C CB -1.438 26.002 27.740 -0.501 0.000 2.028 93 C HN 0.619 nan 8.230 nan 0.000 0.477 94 N N 0.824 119.418 118.700 -0.177 0.000 2.039 94 N HA -0.125 4.615 4.740 0.000 0.000 0.193 94 N C 1.693 177.112 175.510 -0.151 0.000 1.044 94 N CA 1.322 54.291 53.050 -0.134 0.000 0.847 94 N CB -0.466 37.974 38.487 -0.078 0.000 1.030 94 N HN 0.515 nan 8.380 nan 0.000 0.422 95 E N 1.219 121.319 120.200 -0.166 0.000 2.085 95 E HA -0.114 4.236 4.350 0.000 0.000 0.194 95 E C 1.916 178.323 176.600 -0.321 0.000 0.994 95 E CA 0.778 56.999 56.400 -0.299 0.000 0.801 95 E CB -0.436 28.918 29.700 -0.575 0.000 0.743 95 E HN 0.336 nan 8.360 nan 0.000 0.453 96 A N 1.495 124.161 122.820 -0.256 0.000 1.845 96 A HA -0.125 4.195 4.320 0.000 0.000 0.215 96 A C 2.458 179.977 177.584 -0.107 0.000 1.195 96 A CA 2.500 54.449 52.037 -0.147 0.000 0.616 96 A CB -0.865 18.110 19.000 -0.041 0.000 0.832 96 A HN 0.286 nan 8.150 nan 0.000 0.443 97 A N -0.568 122.163 122.820 -0.149 0.000 1.933 97 A HA -0.182 4.138 4.320 0.000 0.000 0.218 97 A C 2.132 179.507 177.584 -0.348 0.000 1.175 97 A CA 2.136 53.916 52.037 -0.429 0.000 0.628 97 A CB -0.461 18.202 19.000 -0.562 0.000 0.814 97 A HN 0.586 nan 8.150 nan 0.000 0.444 98 K N -0.807 119.449 120.400 -0.240 0.000 2.026 98 K HA -0.095 4.225 4.320 0.000 0.000 0.208 98 K C 2.049 178.551 176.600 -0.163 0.000 1.048 98 K CA 1.441 57.615 56.287 -0.188 0.000 0.929 98 K CB -0.508 31.899 32.500 -0.154 0.000 0.713 98 K HN 0.382 nan 8.250 nan 0.000 0.439 99 G N 0.941 109.644 108.800 -0.161 0.000 2.394 99 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 99 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 99 G C 1.482 176.323 174.900 -0.098 0.000 1.165 99 G CA 0.629 45.655 45.100 -0.124 0.000 0.784 99 G HN 0.251 nan 8.290 nan 0.000 0.535 100 I N 1.292 121.805 120.570 -0.095 0.000 2.361 100 I HA -0.167 4.003 4.170 0.000 0.000 0.251 100 I C 3.166 179.234 176.117 -0.081 0.000 1.133 100 I CA 0.848 62.117 61.300 -0.052 0.000 1.413 100 I CB -0.069 37.950 38.000 0.031 0.000 1.073 100 I HN 0.262 nan 8.210 nan 0.000 0.424 101 A N -0.176 122.562 122.820 -0.138 0.000 1.874 101 A HA -0.213 4.107 4.320 0.000 0.000 0.214 101 A C 2.275 179.801 177.584 -0.097 0.000 1.189 101 A CA 1.130 53.088 52.037 -0.133 0.000 0.615 101 A CB -0.506 18.388 19.000 -0.177 0.000 0.830 101 A HN 0.406 nan 8.150 nan 0.000 0.443 102 Q N -0.767 118.977 119.800 -0.094 0.000 2.297 102 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 102 Q C 2.128 178.090 176.000 -0.063 0.000 0.962 102 Q CA 0.824 56.582 55.803 -0.075 0.000 0.879 102 Q CB -0.226 28.469 28.738 -0.072 0.000 0.947 102 Q HN 0.662 nan 8.270 nan 0.000 0.462 103 A N 0.675 123.458 122.820 -0.062 0.000 1.858 103 A HA -0.138 4.182 4.320 0.000 0.000 0.216 103 A C 2.235 179.791 177.584 -0.046 0.000 1.190 103 A CA 1.612 53.616 52.037 -0.054 0.000 0.617 103 A CB -0.885 18.085 19.000 -0.051 0.000 0.827 103 A HN 0.476 nan 8.150 nan 0.000 0.443 104 A N 0.043 122.836 122.820 -0.045 0.000 1.933 104 A HA -0.221 4.099 4.320 0.000 0.000 0.218 104 A C 2.037 179.595 177.584 -0.044 0.000 1.175 104 A CA 1.763 53.777 52.037 -0.038 0.000 0.628 104 A CB -0.878 18.099 19.000 -0.037 0.000 0.814 104 A HN 0.751 nan 8.150 nan 0.000 0.444 105 N N -0.328 118.339 118.700 -0.054 0.000 2.013 105 N HA -0.207 4.533 4.740 0.000 0.000 0.195 105 N C 1.895 177.376 175.510 -0.049 0.000 1.051 105 N CA 2.633 55.649 53.050 -0.057 0.000 0.851 105 N CB -0.260 38.190 38.487 -0.062 0.000 1.044 105 N HN 0.537 nan 8.380 nan 0.000 0.422 106 T N -3.142 111.385 114.554 -0.045 0.000 2.962 106 T HA -0.034 4.316 4.350 0.000 0.000 0.270 106 T C 1.863 176.543 174.700 -0.033 0.000 1.088 106 T CA 1.446 63.523 62.100 -0.039 0.000 1.127 106 T CB -0.279 68.565 68.868 -0.040 0.000 0.883 106 T HN 0.098 nan 8.240 nan 0.000 0.493 107 T N -0.352 114.184 114.554 -0.031 0.000 3.037 107 T HA 0.412 4.762 4.350 0.000 0.000 0.252 107 T C 1.696 176.388 174.700 -0.013 0.000 1.073 107 T CA 1.044 63.132 62.100 -0.021 0.000 1.091 107 T CB -0.757 68.100 68.868 -0.018 0.000 0.935 107 T HN 0.761 nan 8.240 nan 0.000 0.488 108 G N 0.751 109.539 108.800 -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 0.239 175.139 174.900 0.001 0.000 0.987 108 G CA 0.405 45.497 45.100 -0.014 0.000 0.625 108 G HN 0.601 nan 8.290 nan 0.000 0.532 109 V N 2.039 121.957 119.914 0.006 0.000 2.509 109 V HA 0.480 4.600 4.120 0.000 0.000 0.284 109 V C -1.731 174.369 176.094 0.010 0.000 1.047 109 V CA -1.697 60.616 62.300 0.022 0.000 0.952 109 V CB 1.558 33.404 31.823 0.039 0.000 0.988 109 V HN 0.084 nan 8.190 nan 0.000 0.469 110 P HA 0.151 nan 4.420 nan 0.000 0.267 110 P C -0.810 176.489 177.300 -0.001 0.000 1.209 110 P CA 0.123 63.228 63.100 0.008 0.000 0.763 110 P CB 0.512 32.225 31.700 0.021 0.000 0.816 111 V N 5.863 125.773 119.914 -0.007 0.000 2.349 111 V HA 0.214 4.334 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 -0.726 61.568 62.300 -0.010 0.000 0.826 111 V CB 1.078 32.891 31.823 -0.017 0.000 1.009 111 V HN 0.398 nan 8.190 nan 0.000 0.431 112 I N 4.735 125.311 120.570 0.010 0.000 2.533 112 I HA 0.156 4.326 4.170 0.000 0.000 0.284 112 I C 0.052 176.219 176.117 0.084 0.000 1.109 112 I CA -0.141 61.180 61.300 0.034 0.000 1.412 112 I CB 0.318 38.314 38.000 -0.008 0.000 1.396 112 I HN 0.523 nan 8.210 nan 0.000 0.543 113 F N 6.288 126.205 119.950 -0.057 0.000 2.439 113 F HA 0.503 5.030 4.527 0.000 0.000 0.356 113 F C 0.914 176.681 175.800 -0.054 0.000 1.161 113 F CA -0.949 57.016 58.000 -0.059 0.000 1.151 113 F CB 0.429 39.396 39.000 -0.055 0.000 1.222 113 F HN 0.489 nan 8.300 nan 0.000 0.558 114 G N 7.601 116.176 108.800 -0.374 0.000 4.433 114 G HA2 0.286 4.246 3.960 0.000 0.000 0.304 114 G HA3 0.286 4.246 3.960 0.000 0.000 0.304 114 G C -0.157 174.456 174.900 -0.477 0.000 1.254 114 G CA -0.259 44.605 45.100 -0.393 0.000 0.999 114 G HN 0.540 nan 8.290 nan 0.000 0.576 115 I N 1.494 121.543 120.570 -0.869 0.000 2.304 115 I HA 0.171 4.341 4.170 0.000 0.000 0.291 115 I C -0.060 175.789 176.117 -0.447 0.000 1.018 115 I CA -0.717 60.249 61.300 -0.557 0.000 1.260 115 I CB 1.969 39.715 38.000 -0.424 0.000 1.390 115 I HN -0.236 nan 8.210 nan 0.000 0.475 116 V N 5.972 125.757 119.914 -0.216 0.000 2.427 116 V HA 0.131 4.251 4.120 0.000 0.000 0.268 116 V C 0.537 176.613 176.094 -0.030 0.000 1.046 116 V CA -0.098 62.138 62.300 -0.106 0.000 0.970 116 V CB 0.999 32.795 31.823 -0.045 0.000 1.001 116 V HN 0.829 nan 8.190 nan 0.000 0.476 117 T N 1.172 115.734 114.554 0.014 0.000 2.893 117 T HA 0.608 4.958 4.350 0.000 0.000 0.324 117 T C -0.148 174.673 174.700 0.202 0.000 1.082 117 T CA -0.559 61.613 62.100 0.119 0.000 0.983 117 T CB 1.081 69.988 68.868 0.065 0.000 1.005 117 T HN 0.742 nan 8.240 nan 0.000 0.475 118 T N 0.073 114.753 114.554 0.210 0.000 2.927 118 T HA 0.554 4.904 4.350 0.000 0.000 0.286 118 T C 0.571 175.282 174.700 0.019 0.000 1.040 118 T CA -0.889 61.278 62.100 0.112 0.000 1.010 118 T CB 1.877 70.788 68.868 0.070 0.000 1.177 118 T HN 0.283 nan 8.240 nan 0.000 0.546 119 E N 0.792 120.967 120.200 -0.042 0.000 2.250 119 E HA 0.129 4.479 4.350 0.000 0.000 0.192 119 E C 0.210 176.764 176.600 -0.077 0.000 0.986 119 E CA 0.663 56.989 56.400 -0.123 0.000 0.849 119 E CB -0.070 29.575 29.700 -0.091 0.000 0.797 119 E HN 0.809 nan 8.360 nan 0.000 0.482 120 N N -1.766 116.921 118.700 -0.023 0.000 2.934 120 N HA 0.223 4.963 4.740 0.000 0.000 0.253 120 N C 0.393 175.917 175.510 0.023 0.000 1.466 120 N CA -0.637 52.410 53.050 -0.005 0.000 0.858 120 N CB 0.309 38.789 38.487 -0.012 0.000 1.459 120 N HN -0.263 nan 8.380 nan 0.000 0.532 121 I N -0.315 120.268 120.570 0.022 0.000 2.264 121 I HA -0.209 3.961 4.170 0.000 0.000 0.248 121 I C 2.218 178.362 176.117 0.044 0.000 1.111 121 I CA 1.369 62.689 61.300 0.034 0.000 1.382 121 I CB -0.212 37.786 38.000 -0.003 0.000 1.060 121 I HN 0.704 nan 8.210 nan 0.000 0.418 122 E N 0.786 121.003 120.200 0.028 0.000 2.085 122 E HA -0.275 4.075 4.350 0.000 0.000 0.194 122 E C 2.171 178.794 176.600 0.038 0.000 0.994 122 E CA 1.358 57.778 56.400 0.033 0.000 0.801 122 E CB 0.023 29.735 29.700 0.020 0.000 0.743 122 E HN 0.572 nan 8.360 nan 0.000 0.453 123 Q N -0.456 119.364 119.800 0.032 0.000 2.291 123 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 123 Q C 1.994 178.020 176.000 0.044 0.000 0.970 123 Q CA 0.914 56.736 55.803 0.033 0.000 0.876 123 Q CB 0.021 28.774 28.738 0.027 0.000 0.935 123 Q HN 0.237 nan 8.270 nan 0.000 0.455 124 A N 1.204 124.060 122.820 0.059 0.000 1.854 124 A HA -0.122 4.198 4.320 0.000 0.000 0.214 124 A C 2.027 179.658 177.584 0.078 0.000 1.192 124 A CA 0.879 52.960 52.037 0.074 0.000 0.611 124 A CB -0.518 18.544 19.000 0.102 0.000 0.832 124 A HN 0.266 nan 8.150 nan 0.000 0.442 125 I N -0.471 120.155 120.570 0.094 0.000 2.361 125 I HA -0.259 3.911 4.170 0.000 0.000 0.251 125 I C 2.478 178.631 176.117 0.060 0.000 1.133 125 I CA 1.683 63.041 61.300 0.098 0.000 1.413 125 I CB -0.390 37.682 38.000 0.120 0.000 1.073 125 I HN 0.508 nan 8.210 nan 0.000 0.424 126 E N 1.217 121.446 120.200 0.048 0.000 2.118 126 E HA -0.213 4.137 4.350 0.000 0.000 0.195 126 E C 1.829 178.443 176.600 0.024 0.000 0.992 126 E CA 1.249 57.668 56.400 0.032 0.000 0.804 126 E CB 0.144 29.861 29.700 0.028 0.000 0.741 126 E HN 0.416 nan 8.360 nan 0.000 0.458 127 R N -1.170 119.344 120.500 0.024 0.000 2.393 127 R HA 0.269 4.609 4.340 0.000 0.000 0.244 127 R C 0.310 176.613 176.300 0.005 0.000 0.920 127 R CA 0.371 56.477 56.100 0.010 0.000 1.076 127 R CB 1.098 31.401 30.300 0.004 0.000 1.119 127 R HN -0.050 nan 8.270 nan 0.000 0.524 128 A N 0.588 123.418 122.820 0.016 0.000 2.701 128 A HA 0.496 4.816 4.320 0.000 0.000 0.297 128 A C 0.725 178.310 177.584 0.002 0.000 1.197 128 A CA 0.009 52.051 52.037 0.009 0.000 0.963 128 A CB 0.230 19.245 19.000 0.025 0.000 1.175 128 A HN 0.277 nan 8.150 nan 0.000 0.531 129 G N -0.880 107.922 108.800 0.003 0.000 2.245 129 G HA2 -0.026 3.934 3.960 0.000 0.000 0.130 129 G HA3 -0.026 3.934 3.960 0.000 0.000 0.130 129 G C 0.099 175.003 174.900 0.008 0.000 1.040 129 G CA 0.184 45.285 45.100 0.001 0.000 0.713 129 G HN 0.604 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 0.386 4.736 4.350 0.000 0.000 0.201 130 T C 1.698 176.407 174.700 0.014 0.000 0.734 130 T CA 0.116 62.226 62.100 0.017 0.000 1.356 130 T CB 0.415 69.298 68.868 0.025 0.000 1.754 130 T HN -0.012 nan 8.240 nan 0.000 0.455 131 K N 1.747 122.157 120.400 0.016 0.000 2.034 131 K HA -0.087 4.233 4.320 0.000 0.000 0.214 131 K C 1.926 178.533 176.600 0.012 0.000 1.051 131 K CA 1.826 58.121 56.287 0.014 0.000 0.931 131 K CB -0.835 31.674 32.500 0.015 0.000 0.715 131 K HN 0.506 nan 8.250 nan 0.000 0.446 132 A N 0.860 123.687 122.820 0.012 0.000 2.337 132 A HA 0.377 4.698 4.320 0.000 0.000 0.227 132 A C 0.892 178.479 177.584 0.005 0.000 1.259 132 A CA 0.800 52.842 52.037 0.009 0.000 0.870 132 A CB -0.419 18.586 19.000 0.009 0.000 0.927 132 A HN 0.479 nan 8.150 nan 0.000 0.497 133 G N -0.107 108.696 108.800 0.006 0.000 2.615 133 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 133 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 133 G C -0.494 174.405 174.900 -0.001 0.000 1.339 133 G CA -0.121 44.980 45.100 0.003 0.000 0.884 133 G HN 0.695 nan 8.290 nan 0.000 0.559 134 N N 0.312 119.008 118.700 -0.007 0.000 2.524 134 N HA 0.289 5.029 4.740 0.000 0.000 0.261 134 N C 1.045 176.539 175.510 -0.027 0.000 0.998 134 N CA -0.349 52.692 53.050 -0.014 0.000 0.915 134 N CB 1.534 40.013 38.487 -0.013 0.000 1.187 134 N HN 0.704 nan 8.380 nan 0.000 0.507 135 K N 2.020 122.399 120.400 -0.036 0.000 2.218 135 K HA -0.106 4.214 4.320 0.000 0.000 0.205 135 K C 1.538 178.097 176.600 -0.068 0.000 1.046 135 K CA 1.610 57.863 56.287 -0.057 0.000 0.933 135 K CB -0.028 32.425 32.500 -0.078 0.000 0.728 135 K HN 0.665 nan 8.250 nan 0.000 0.454 136 G N 0.178 108.941 108.800 -0.062 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 1.433 176.295 174.900 -0.063 0.000 1.158 136 G CA 0.736 45.794 45.100 -0.069 0.000 0.771 136 G HN 0.175 nan 8.290 nan 0.000 0.545 137 V N 1.472 121.358 119.914 -0.047 0.000 2.358 137 V HA -0.141 3.979 4.120 0.000 0.000 0.246 137 V C 2.521 178.580 176.094 -0.059 0.000 1.047 137 V CA 2.081 64.355 62.300 -0.044 0.000 1.035 137 V CB -0.363 31.450 31.823 -0.017 0.000 0.658 137 V HN 0.297 nan 8.190 nan 0.000 0.452 138 D N -0.627 119.744 120.400 -0.049 0.000 2.178 138 D HA -0.150 4.490 4.640 0.000 0.000 0.201 138 D C 2.138 178.402 176.300 -0.061 0.000 0.980 138 D CA 1.573 55.545 54.000 -0.047 0.000 0.842 138 D CB -0.296 40.483 40.800 -0.035 0.000 0.948 138 D HN 0.456 nan 8.370 nan 0.000 0.472 139 C N 0.971 120.229 119.300 -0.071 0.000 2.457 139 C HA 0.088 4.548 4.460 0.000 0.000 0.278 139 C C 2.910 177.850 174.990 -0.083 0.000 1.309 139 C CA 0.469 59.443 59.018 -0.073 0.000 1.735 139 C CB -0.821 26.866 27.740 -0.088 0.000 1.992 139 C HN 0.355 nan 8.230 nan 0.000 0.493 140 A N 0.562 123.323 122.820 -0.099 0.000 1.858 140 A HA -0.121 4.199 4.320 0.000 0.000 0.216 140 A C 2.273 179.759 177.584 -0.164 0.000 1.190 140 A CA 2.240 54.205 52.037 -0.120 0.000 0.617 140 A CB -0.858 18.068 19.000 -0.123 0.000 0.827 140 A HN 0.339 nan 8.150 nan 0.000 0.443 141 V N -0.060 119.735 119.914 -0.199 0.000 2.332 141 V HA -0.246 3.874 4.120 0.000 0.000 0.248 141 V C 2.790 178.813 176.094 -0.118 0.000 1.055 141 V CA 2.400 64.561 62.300 -0.233 0.000 1.038 141 V CB -0.887 30.832 31.823 -0.173 0.000 0.651 141 V HN 0.558 nan 8.190 nan 0.000 0.450 142 S N -0.135 115.520 115.700 -0.075 0.000 2.382 142 S HA -0.150 4.320 4.470 0.000 0.000 0.228 142 S C 2.214 176.795 174.600 -0.031 0.000 1.027 142 S CA 1.330 59.507 58.200 -0.037 0.000 0.991 142 S CB -0.453 62.734 63.200 -0.022 0.000 0.823 142 S HN 0.662 nan 8.310 nan 0.000 0.469 143 A N 1.666 124.457 122.820 -0.047 0.000 1.858 143 A HA -0.081 4.239 4.320 0.000 0.000 0.216 143 A C 2.060 179.629 177.584 -0.025 0.000 1.190 143 A CA 1.321 53.337 52.037 -0.035 0.000 0.617 143 A CB -0.773 18.197 19.000 -0.050 0.000 0.827 143 A HN 0.477 nan 8.150 nan 0.000 0.443 144 I N -0.753 119.789 120.570 -0.048 0.000 2.127 144 I HA -0.290 3.880 4.170 0.000 0.000 0.241 144 I C 2.633 178.748 176.117 -0.004 0.000 1.075 144 I CA 1.933 63.217 61.300 -0.027 0.000 1.334 144 I CB -0.440 37.526 38.000 -0.056 0.000 1.040 144 I HN 0.548 nan 8.210 nan 0.000 0.405 145 E N 0.760 120.955 120.200 -0.008 0.000 2.049 145 E HA -0.272 4.078 4.350 0.000 0.000 0.198 145 E C 2.360 178.975 176.600 0.025 0.000 1.007 145 E CA 1.559 57.966 56.400 0.011 0.000 0.809 145 E CB 0.046 29.752 29.700 0.010 0.000 0.749 145 E HN 0.252 nan 8.360 nan 0.000 0.450 146 M N 0.276 119.891 119.600 0.026 0.000 2.149 146 M HA -0.143 4.337 4.480 0.000 0.000 0.261 146 M C 2.337 178.669 176.300 0.053 0.000 1.064 146 M CA 1.476 56.803 55.300 0.045 0.000 1.102 146 M CB -1.219 31.401 32.600 0.034 0.000 1.369 146 M HN 0.238 nan 8.290 nan 0.000 0.408 147 A N 0.707 123.549 122.820 0.037 0.000 1.858 147 A HA -0.198 4.122 4.320 0.000 0.000 0.216 147 A C 2.026 179.634 177.584 0.039 0.000 1.190 147 A CA 2.088 54.150 52.037 0.040 0.000 0.617 147 A CB -1.116 17.903 19.000 0.032 0.000 0.827 147 A HN 0.632 nan 8.150 nan 0.000 0.443 148 N N -0.493 118.223 118.700 0.028 0.000 2.084 148 N HA -0.158 4.582 4.740 0.000 0.000 0.190 148 N C 1.698 177.212 175.510 0.006 0.000 1.030 148 N CA 1.305 54.364 53.050 0.015 0.000 0.849 148 N CB -0.255 38.240 38.487 0.013 0.000 1.012 148 N HN 0.402 nan 8.380 nan 0.000 0.423 149 L N 1.616 122.854 121.223 0.025 0.000 2.131 149 L HA -0.134 4.206 4.340 0.000 0.000 0.210 149 L C 1.571 178.466 176.870 0.042 0.000 1.092 149 L CA 1.621 56.473 54.840 0.021 0.000 0.759 149 L CB -0.668 41.447 42.059 0.093 0.000 0.903 149 L HN 0.200 nan 8.230 nan 0.000 0.435 150 N N -0.892 117.882 118.700 0.123 0.000 2.443 150 N HA -0.172 4.568 4.740 0.000 0.000 0.184 150 N C 1.787 177.360 175.510 0.106 0.000 1.037 150 N CA 0.336 53.507 53.050 0.202 0.000 0.896 150 N CB 0.041 38.613 38.487 0.143 0.000 0.959 150 N HN 0.440 nan 8.380 nan 0.000 0.442 151 R N -0.124 120.384 120.500 0.013 0.000 2.090 151 R HA 0.029 4.369 4.340 0.000 0.000 0.228 151 R C 1.850 178.099 176.300 -0.085 0.000 1.110 151 R CA 0.953 57.042 56.100 -0.018 0.000 0.973 151 R CB -0.083 30.201 30.300 -0.027 0.000 0.869 151 R HN 0.128 nan 8.270 nan 0.000 0.440 152 S N 0.346 115.916 115.700 -0.217 0.000 2.547 152 S HA -0.027 4.443 4.470 0.000 0.000 0.235 152 S C -0.139 174.131 174.600 -0.550 0.000 0.980 152 S CA 0.756 58.710 58.200 -0.410 0.000 0.941 152 S CB -0.034 62.818 63.200 -0.581 0.000 0.763 152 S HN 0.087 nan 8.310 nan 0.000 0.532 153 F N 2.452 122.401 119.950 -0.002 0.000 2.359 153 F HA 0.454 4.981 4.527 0.000 0.000 0.370 153 F C 0.562 176.360 175.800 -0.003 0.000 1.077 153 F CA -1.139 56.859 58.000 -0.003 0.000 1.136 153 F CB 0.017 39.015 39.000 -0.003 0.000 1.387 153 F HN -0.092 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