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 1e9b_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.304 176.300 0.007 0.000 0.893 4 R CA 0.000 56.105 56.100 0.008 0.000 0.921 4 R CB 0.000 30.307 30.300 0.011 0.000 0.687 5 R N 0.976 121.477 120.500 0.003 0.000 2.707 5 R HA 0.540 4.880 4.340 -0.001 0.000 0.270 5 R C 0.299 176.597 176.300 -0.004 0.000 1.083 5 R CA -0.131 55.968 56.100 -0.001 0.000 1.182 5 R CB 0.493 30.789 30.300 -0.006 0.000 1.084 5 R HN 0.518 nan 8.270 nan 0.000 0.528 6 G N -0.324 108.470 108.800 -0.010 0.000 2.616 6 G HA2 0.453 4.413 3.960 -0.001 0.000 0.268 6 G HA3 0.453 4.413 3.960 -0.001 0.000 0.268 6 G C -0.842 174.035 174.900 -0.039 0.000 1.213 6 G CA -0.536 44.553 45.100 -0.020 0.000 0.926 6 G HN 0.817 nan 8.290 nan 0.000 0.523 7 A N -0.775 122.009 122.820 -0.060 0.000 2.295 7 A HA 0.649 4.969 4.320 -0.001 0.000 0.318 7 A C -0.778 176.750 177.584 -0.094 0.000 1.134 7 A CA -0.528 51.463 52.037 -0.077 0.000 0.827 7 A CB 1.451 20.396 19.000 -0.092 0.000 1.136 7 A HN 0.904 nan 8.150 nan 0.000 0.493 8 L N 2.453 123.609 121.223 -0.112 0.000 2.294 8 L HA 0.606 4.946 4.340 -0.001 0.000 0.283 8 L C -1.026 175.741 176.870 -0.173 0.000 1.015 8 L CA -0.010 54.739 54.840 -0.151 0.000 0.831 8 L CB 0.347 42.301 42.059 -0.175 0.000 1.217 8 L HN 0.538 nan 8.230 nan 0.000 0.420 9 I N 5.721 126.195 120.570 -0.161 0.000 2.389 9 I HA 0.426 4.596 4.170 -0.001 0.000 0.288 9 I C -0.680 175.348 176.117 -0.149 0.000 0.999 9 I CA -0.820 60.391 61.300 -0.148 0.000 1.129 9 I CB 1.918 39.849 38.000 -0.115 0.000 1.288 9 I HN 0.227 nan 8.210 nan 0.000 0.444 10 V N 7.255 127.078 119.914 -0.152 0.000 2.547 10 V HA 0.427 4.547 4.120 -0.001 0.000 0.299 10 V C -0.300 175.774 176.094 -0.034 0.000 1.040 10 V CA -0.644 61.603 62.300 -0.087 0.000 0.913 10 V CB 2.131 33.926 31.823 -0.048 0.000 0.992 10 V HN 0.382 nan 8.190 nan 0.000 0.449 11 L N 4.957 126.190 121.223 0.018 0.000 2.305 11 L HA 0.607 4.947 4.340 -0.001 0.000 0.284 11 L C 0.130 177.043 176.870 0.071 0.000 1.013 11 L CA 0.191 55.041 54.840 0.017 0.000 0.819 11 L CB 1.405 43.461 42.059 -0.005 0.000 1.227 11 L HN 0.573 nan 8.230 nan 0.000 0.417 12 E N 1.500 121.730 120.200 0.050 0.000 2.339 12 E HA 0.919 5.269 4.350 -0.001 0.000 0.262 12 E C -0.401 175.962 176.600 -0.394 0.000 0.934 12 E CA -0.776 55.646 56.400 0.037 0.000 0.802 12 E CB 2.501 32.388 29.700 0.313 0.000 1.275 12 E HN 0.631 nan 8.360 nan 0.000 0.427 13 G N -0.676 107.694 108.800 -0.717 0.000 2.339 13 G HA2 0.269 4.229 3.960 -0.001 0.000 0.302 13 G HA3 0.269 4.229 3.960 -0.001 0.000 0.302 13 G C -0.488 174.045 174.900 -0.611 0.000 1.425 13 G CA -0.324 44.044 45.100 -1.220 0.000 0.899 13 G HN 0.424 nan 8.290 nan 0.000 0.619 14 V N -1.294 118.331 119.914 -0.482 0.000 3.441 14 V HA 0.586 4.705 4.120 -0.001 0.000 0.300 14 V C 0.725 176.827 176.094 0.013 0.000 1.091 14 V CA 0.108 62.361 62.300 -0.080 0.000 1.099 14 V CB 1.078 32.904 31.823 0.004 0.000 1.138 14 V HN 0.842 nan 8.190 nan 0.000 0.471 15 D N 0.932 121.414 120.400 0.136 0.000 2.531 15 D HA 0.132 4.772 4.640 -0.001 0.000 0.239 15 D C 1.036 177.361 176.300 0.040 0.000 1.144 15 D CA 1.059 55.150 54.000 0.152 0.000 0.869 15 D CB -0.093 40.864 40.800 0.262 0.000 1.160 15 D HN 0.731 nan 8.370 nan 0.000 0.484 16 R N 1.773 122.286 120.500 0.022 0.000 3.953 16 R HA -0.272 4.068 4.340 -0.001 0.000 0.340 16 R C 1.002 177.280 176.300 -0.036 0.000 1.195 16 R CA 0.654 56.741 56.100 -0.021 0.000 0.929 16 R CB -1.917 28.346 30.300 -0.061 0.000 1.402 16 R HN 0.444 nan 8.270 nan 0.000 0.540 17 A N 0.227 123.018 122.820 -0.049 0.000 2.119 17 A HA 0.299 4.618 4.320 -0.001 0.000 0.217 17 A C 1.610 179.155 177.584 -0.064 0.000 1.153 17 A CA 1.492 53.484 52.037 -0.074 0.000 0.692 17 A CB 0.181 19.096 19.000 -0.142 0.000 0.799 17 A HN 0.981 nan 8.150 nan 0.000 0.458 18 G N -0.863 107.907 108.800 -0.050 0.000 2.151 18 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.156 18 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.156 18 G C 0.633 175.512 174.900 -0.036 0.000 1.017 18 G CA 0.400 45.478 45.100 -0.037 0.000 0.686 18 G HN 0.436 nan 8.290 nan 0.000 0.503 19 K N 0.378 120.754 120.400 -0.040 0.000 2.032 19 K HA -0.055 4.264 4.320 -0.001 0.000 0.209 19 K C 2.574 179.167 176.600 -0.012 0.000 1.048 19 K CA 1.818 58.087 56.287 -0.030 0.000 0.927 19 K CB -0.189 32.303 32.500 -0.014 0.000 0.712 19 K HN 0.325 nan 8.250 nan 0.000 0.441 20 S N 0.299 115.994 115.700 -0.008 0.000 2.371 20 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 20 S C 2.067 176.657 174.600 -0.016 0.000 1.029 20 S CA 1.385 59.580 58.200 -0.008 0.000 0.978 20 S CB -0.234 62.964 63.200 -0.004 0.000 0.833 20 S HN 0.304 nan 8.310 nan 0.000 0.466 21 T N 2.437 116.980 114.554 -0.019 0.000 2.708 21 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 21 T C 1.930 176.615 174.700 -0.025 0.000 1.037 21 T CA 1.109 63.193 62.100 -0.027 0.000 1.146 21 T CB -0.272 68.579 68.868 -0.027 0.000 0.865 21 T HN 0.261 nan 8.240 nan 0.000 0.435 22 Q N 0.827 120.622 119.800 -0.009 0.000 2.167 22 Q HA 0.055 4.395 4.340 -0.001 0.000 0.202 22 Q C 2.667 178.680 176.000 0.022 0.000 0.970 22 Q CA 0.904 56.720 55.803 0.021 0.000 0.855 22 Q CB -0.496 28.257 28.738 0.024 0.000 0.911 22 Q HN 0.451 nan 8.270 nan 0.000 0.438 23 S N 0.739 116.439 115.700 0.000 0.000 2.368 23 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 23 S C 1.907 176.501 174.600 -0.011 0.000 1.029 23 S CA 0.794 58.992 58.200 -0.005 0.000 0.988 23 S CB -0.051 63.141 63.200 -0.012 0.000 0.838 23 S HN 0.346 nan 8.310 nan 0.000 0.462 24 R N 1.306 121.793 120.500 -0.022 0.000 2.073 24 R HA 0.009 4.349 4.340 -0.001 0.000 0.234 24 R C 2.331 178.606 176.300 -0.042 0.000 1.134 24 R CA 1.157 57.237 56.100 -0.032 0.000 0.952 24 R CB -0.214 30.062 30.300 -0.040 0.000 0.850 24 R HN 0.334 nan 8.270 nan 0.000 0.433 25 K N 0.444 120.804 120.400 -0.067 0.000 2.097 25 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 25 K C 2.053 178.644 176.600 -0.016 0.000 1.050 25 K CA 0.864 57.056 56.287 -0.159 0.000 0.938 25 K CB -0.183 32.104 32.500 -0.354 0.000 0.718 25 K HN 0.028 nan 8.250 nan 0.000 0.442 26 L N 1.005 122.284 121.223 0.094 0.000 2.017 26 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 26 L C 2.001 178.914 176.870 0.072 0.000 1.073 26 L CA 1.511 56.439 54.840 0.147 0.000 0.745 26 L CB -0.423 41.679 42.059 0.070 0.000 0.894 26 L HN -0.122 nan 8.230 nan 0.000 0.432 27 V N 0.140 120.067 119.914 0.023 0.000 2.287 27 V HA -0.336 3.784 4.120 -0.001 0.000 0.248 27 V C 2.619 178.726 176.094 0.022 0.000 1.053 27 V CA 2.076 64.380 62.300 0.008 0.000 1.027 27 V CB -0.765 31.052 31.823 -0.010 0.000 0.646 27 V HN 0.663 nan 8.190 nan 0.000 0.447 28 E N 0.392 120.598 120.200 0.011 0.000 2.058 28 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 28 E C 2.197 178.821 176.600 0.040 0.000 0.997 28 E CA 1.685 58.089 56.400 0.008 0.000 0.801 28 E CB -0.282 29.401 29.700 -0.028 0.000 0.746 28 E HN 0.556 nan 8.360 nan 0.000 0.450 29 A N 0.944 123.812 122.820 0.080 0.000 1.930 29 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 29 A C 2.245 179.901 177.584 0.119 0.000 1.175 29 A CA 1.118 53.233 52.037 0.130 0.000 0.627 29 A CB -0.605 18.557 19.000 0.270 0.000 0.815 29 A HN 0.327 nan 8.150 nan 0.000 0.443 30 L N -0.819 120.469 121.223 0.108 0.000 2.046 30 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 30 L C 2.690 179.671 176.870 0.184 0.000 1.077 30 L CA 1.350 56.284 54.840 0.157 0.000 0.747 30 L CB -0.751 41.324 42.059 0.026 0.000 0.896 30 L HN 0.472 nan 8.230 nan 0.000 0.432 31 C N -0.219 119.141 119.300 0.101 0.000 2.422 31 C HA -0.094 4.366 4.460 -0.001 0.000 0.279 31 C C 3.075 178.094 174.990 0.047 0.000 1.305 31 C CA 0.620 59.681 59.018 0.070 0.000 1.757 31 C CB -1.062 26.701 27.740 0.039 0.000 1.962 31 C HN 0.601 nan 8.230 nan 0.000 0.499 32 A N -0.007 122.842 122.820 0.049 0.000 2.067 32 A HA 0.250 4.570 4.320 -0.001 0.000 0.219 32 A C 2.007 179.605 177.584 0.023 0.000 1.158 32 A CA 1.618 53.674 52.037 0.031 0.000 0.661 32 A CB -0.388 18.632 19.000 0.034 0.000 0.801 32 A HN 0.588 nan 8.150 nan 0.000 0.452 33 A N -1.881 120.962 122.820 0.039 0.000 2.460 33 A HA 0.470 4.789 4.320 -0.001 0.000 0.258 33 A C 1.540 179.052 177.584 -0.120 0.000 1.300 33 A CA 0.914 52.949 52.037 -0.003 0.000 0.913 33 A CB -0.821 18.216 19.000 0.061 0.000 1.031 33 A HN 1.734 nan 8.150 nan 0.000 0.512 34 G N -0.897 107.851 108.800 -0.087 0.000 2.176 34 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.253 34 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.253 34 G C 0.183 174.993 174.900 -0.149 0.000 0.979 34 G CA 0.250 45.274 45.100 -0.127 0.000 0.641 34 G HN 0.654 nan 8.290 nan 0.000 0.530 35 H N 0.261 119.329 119.070 -0.004 0.000 2.547 35 H HA 0.438 4.993 4.556 -0.000 0.000 0.362 35 H C 0.739 176.062 175.328 -0.007 0.000 1.181 35 H CA -0.029 56.015 56.048 -0.007 0.000 1.376 35 H CB 0.615 30.372 29.762 -0.008 0.000 1.488 35 H HN 0.213 nan 8.280 nan 0.000 0.583 36 R N 0.892 121.471 120.500 0.133 0.000 2.198 36 R HA 0.542 4.881 4.340 -0.001 0.000 0.339 36 R C -0.693 175.639 176.300 0.053 0.000 1.020 36 R CA -0.381 55.759 56.100 0.066 0.000 0.864 36 R CB 0.827 31.151 30.300 0.040 0.000 1.105 36 R HN 0.590 nan 8.270 nan 0.000 0.463 37 A N 3.136 125.977 122.820 0.035 0.000 2.515 37 A HA 0.577 4.896 4.320 -0.001 0.000 0.298 37 A C -1.071 176.509 177.584 -0.006 0.000 1.059 37 A CA -0.772 51.266 52.037 0.003 0.000 0.698 37 A CB 1.699 20.694 19.000 -0.008 0.000 1.289 37 A HN 0.662 nan 8.150 nan 0.000 0.404 38 E N 0.186 120.374 120.200 -0.021 0.000 2.383 38 E HA 0.459 4.809 4.350 -0.001 0.000 0.275 38 E C -1.692 174.885 176.600 -0.039 0.000 0.918 38 E CA -0.909 55.476 56.400 -0.026 0.000 0.764 38 E CB 2.628 32.314 29.700 -0.024 0.000 1.252 38 E HN 0.516 nan 8.360 nan 0.000 0.449 39 L N 2.809 124.006 121.223 -0.043 0.000 2.312 39 L HA 0.499 4.838 4.340 -0.001 0.000 0.281 39 L C -1.485 175.335 176.870 -0.083 0.000 1.070 39 L CA -0.027 54.779 54.840 -0.057 0.000 0.805 39 L CB 0.531 42.561 42.059 -0.049 0.000 1.174 39 L HN 0.467 nan 8.230 nan 0.000 0.434 40 L N 4.958 126.115 121.223 -0.109 0.000 2.309 40 L HA 0.756 5.096 4.340 -0.001 0.000 0.261 40 L C -0.777 175.953 176.870 -0.234 0.000 1.021 40 L CA -1.091 53.629 54.840 -0.199 0.000 0.823 40 L CB 2.037 43.970 42.059 -0.209 0.000 1.366 40 L HN 0.662 nan 8.230 nan 0.000 0.423 41 R N 0.904 121.155 120.500 -0.415 0.000 2.668 41 R HA 0.581 4.920 4.340 -0.001 0.000 0.272 41 R C -2.324 173.637 176.300 -0.566 0.000 1.019 41 R CA -0.560 55.360 56.100 -0.300 0.000 0.894 41 R CB 1.430 31.652 30.300 -0.130 0.000 1.228 41 R HN 0.322 nan 8.270 nan 0.000 0.460 42 F N 1.918 121.926 119.950 0.096 0.000 2.551 42 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 42 F C -1.873 174.006 175.800 0.133 0.000 1.089 42 F CA -2.189 55.882 58.000 0.118 0.000 0.915 42 F CB 2.258 41.334 39.000 0.126 0.000 1.186 42 F HN 0.369 nan 8.300 nan 0.000 0.456 43 P HA 0.055 nan 4.420 nan 0.000 0.271 43 P C -0.797 176.602 177.300 0.165 0.000 1.218 43 P CA -0.230 63.103 63.100 0.388 0.000 0.780 43 P CB 1.054 32.972 31.700 0.364 0.000 0.901 44 E N 2.192 122.472 120.200 0.134 0.000 1.963 44 E HA 0.100 4.450 4.350 -0.001 0.000 0.274 44 E C 0.559 177.175 176.600 0.028 0.000 1.061 44 E CA -0.126 56.259 56.400 -0.025 0.000 0.847 44 E CB -0.098 29.552 29.700 -0.083 0.000 1.083 44 E HN 0.185 nan 8.360 nan 0.000 0.402 45 R N 2.183 122.691 120.500 0.013 0.000 2.323 45 R HA -0.001 4.338 4.340 -0.001 0.000 0.198 45 R C 1.413 177.715 176.300 0.003 0.000 0.988 45 R CA 0.872 56.980 56.100 0.013 0.000 1.041 45 R CB 0.066 30.374 30.300 0.013 0.000 0.926 45 R HN 0.526 nan 8.270 nan 0.000 0.476 46 S N -0.260 115.439 115.700 -0.002 0.000 2.446 46 S HA -0.069 4.401 4.470 -0.001 0.000 0.225 46 S C 1.354 175.957 174.600 0.004 0.000 1.016 46 S CA 0.369 58.567 58.200 -0.003 0.000 0.943 46 S CB -0.184 63.010 63.200 -0.010 0.000 0.786 46 S HN 0.299 nan 8.310 nan 0.000 0.508 47 T N 0.063 114.624 114.554 0.012 0.000 2.732 47 T HA 0.358 4.707 4.350 -0.001 0.000 0.287 47 T C 0.845 175.550 174.700 0.009 0.000 0.993 47 T CA -0.406 61.704 62.100 0.017 0.000 0.966 47 T CB 0.532 69.421 68.868 0.034 0.000 1.047 47 T HN 0.263 nan 8.240 nan 0.000 0.527 48 E N -0.073 120.132 120.200 0.009 0.000 2.058 48 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 48 E C 2.044 178.640 176.600 -0.007 0.000 0.997 48 E CA 1.342 57.743 56.400 0.002 0.000 0.801 48 E CB -0.355 29.347 29.700 0.004 0.000 0.746 48 E HN 0.615 nan 8.360 nan 0.000 0.450 49 I N 0.727 121.295 120.570 -0.003 0.000 2.315 49 I HA -0.174 3.996 4.170 -0.001 0.000 0.248 49 I C 2.526 178.617 176.117 -0.043 0.000 1.117 49 I CA 1.052 62.338 61.300 -0.023 0.000 1.404 49 I CB -0.495 37.501 38.000 -0.007 0.000 1.071 49 I HN 0.182 nan 8.210 nan 0.000 0.419 50 G N 0.930 109.723 108.800 -0.012 0.000 2.440 50 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 50 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 50 G C 1.725 176.610 174.900 -0.025 0.000 1.154 50 G CA 0.657 45.751 45.100 -0.011 0.000 0.767 50 G HN 0.327 nan 8.290 nan 0.000 0.552 51 K N -0.109 120.280 120.400 -0.018 0.000 2.097 51 K HA 0.087 4.406 4.320 -0.001 0.000 0.206 51 K C 2.478 179.064 176.600 -0.024 0.000 1.049 51 K CA 0.642 56.920 56.287 -0.016 0.000 0.933 51 K CB -0.255 32.239 32.500 -0.010 0.000 0.717 51 K HN 0.280 nan 8.250 nan 0.000 0.442 52 L N 0.774 121.973 121.223 -0.040 0.000 2.046 52 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 52 L C 2.296 179.126 176.870 -0.067 0.000 1.077 52 L CA 1.184 55.994 54.840 -0.049 0.000 0.747 52 L CB -0.532 41.487 42.059 -0.067 0.000 0.896 52 L HN 0.180 nan 8.230 nan 0.000 0.432 53 L N -1.130 120.012 121.223 -0.134 0.000 2.056 53 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 53 L C 2.850 179.701 176.870 -0.033 0.000 1.078 53 L CA 1.138 55.854 54.840 -0.207 0.000 0.749 53 L CB -0.521 41.297 42.059 -0.401 0.000 0.901 53 L HN 0.218 nan 8.230 nan 0.000 0.433 54 S N -0.829 114.861 115.700 -0.017 0.000 2.368 54 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 54 S C 2.323 176.927 174.600 0.007 0.000 1.030 54 S CA 1.730 59.935 58.200 0.008 0.000 0.999 54 S CB -0.183 63.019 63.200 0.003 0.000 0.844 54 S HN 0.422 nan 8.310 nan 0.000 0.459 55 S N -0.482 115.224 115.700 0.010 0.000 2.370 55 S HA -0.185 4.284 4.470 -0.001 0.000 0.226 55 S C 1.717 176.332 174.600 0.025 0.000 1.033 55 S CA 1.676 59.883 58.200 0.011 0.000 1.011 55 S CB -0.768 62.441 63.200 0.015 0.000 0.852 55 S HN 0.745 nan 8.310 nan 0.000 0.457 56 Y N 1.801 122.051 120.300 -0.083 0.000 2.145 56 Y HA -0.030 4.519 4.550 -0.001 0.000 0.286 56 Y C 1.942 177.770 175.900 -0.121 0.000 1.145 56 Y CA 1.786 59.830 58.100 -0.093 0.000 1.148 56 Y CB -0.552 37.846 38.460 -0.104 0.000 0.981 56 Y HN 0.263 nan 8.280 nan 0.000 0.507 57 L N -0.034 121.101 121.223 -0.146 0.000 2.131 57 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 57 L C 2.141 178.860 176.870 -0.252 0.000 1.092 57 L CA 1.434 56.109 54.840 -0.274 0.000 0.759 57 L CB -0.488 41.546 42.059 -0.043 0.000 0.903 57 L HN 0.313 nan 8.230 nan 0.000 0.435 58 Q N 0.077 119.784 119.800 -0.154 0.000 2.444 58 Q HA -0.041 4.298 4.340 -0.001 0.000 0.206 58 Q C 0.124 176.040 176.000 -0.140 0.000 0.948 58 Q CA 0.031 55.764 55.803 -0.117 0.000 0.946 58 Q CB 0.274 28.974 28.738 -0.064 0.000 1.027 58 Q HN 0.305 nan 8.270 nan 0.000 0.513 59 K N -0.684 119.590 120.400 -0.210 0.000 3.281 59 K HA -0.243 4.076 4.320 -0.001 0.000 0.295 59 K C 0.311 176.851 176.600 -0.101 0.000 1.233 59 K CA 0.839 57.011 56.287 -0.191 0.000 0.866 59 K CB -1.137 31.261 32.500 -0.171 0.000 1.265 59 K HN 0.206 nan 8.250 nan 0.000 0.482 60 K N 0.800 121.158 120.400 -0.070 0.000 2.418 60 K HA -0.004 4.315 4.320 -0.001 0.000 0.195 60 K C 0.748 177.341 176.600 -0.011 0.000 1.035 60 K CA 0.955 57.222 56.287 -0.033 0.000 1.003 60 K CB 0.341 32.827 32.500 -0.023 0.000 0.793 60 K HN 0.429 nan 8.250 nan 0.000 0.494 61 S N -0.232 115.469 115.700 0.002 0.000 2.579 61 S HA 0.371 4.840 4.470 -0.001 0.000 0.272 61 S C -1.692 172.966 174.600 0.098 0.000 1.141 61 S CA -1.227 57.000 58.200 0.046 0.000 0.843 61 S CB 2.227 65.463 63.200 0.060 0.000 1.122 61 S HN -0.129 nan 8.310 nan 0.000 0.468 62 D N 0.654 121.124 120.400 0.118 0.000 2.248 62 D HA 0.678 5.318 4.640 -0.001 0.000 0.246 62 D C -0.933 175.478 176.300 0.184 0.000 1.027 62 D CA -0.296 53.816 54.000 0.186 0.000 0.853 62 D CB 2.075 42.943 40.800 0.114 0.000 1.243 62 D HN 0.446 nan 8.370 nan 0.000 0.462 63 V N 1.358 121.408 119.914 0.227 0.000 2.709 63 V HA 0.134 4.254 4.120 -0.001 0.000 0.308 63 V C 0.271 176.387 176.094 0.037 0.000 1.062 63 V CA -0.981 61.333 62.300 0.023 0.000 0.901 63 V CB 2.313 33.997 31.823 -0.232 0.000 1.003 63 V HN 0.429 nan 8.190 nan 0.000 0.425 64 E N 2.629 122.868 120.200 0.066 0.000 2.502 64 E HA -0.065 4.285 4.350 -0.001 0.000 0.261 64 E C 0.448 177.134 176.600 0.143 0.000 0.974 64 E CA 0.193 56.671 56.400 0.130 0.000 0.936 64 E CB 0.930 30.714 29.700 0.141 0.000 0.926 64 E HN 0.665 nan 8.360 nan 0.000 0.459 65 D N 3.634 124.149 120.400 0.192 0.000 2.149 65 D HA -0.185 4.454 4.640 -0.001 0.000 0.198 65 D C 1.461 177.852 176.300 0.152 0.000 0.990 65 D CA 1.472 55.544 54.000 0.120 0.000 0.839 65 D CB -0.077 40.773 40.800 0.083 0.000 0.948 65 D HN 0.577 nan 8.370 nan 0.000 0.460 66 H N -0.071 119.221 119.070 0.369 0.000 2.326 66 H HA -0.011 4.545 4.556 -0.001 0.000 0.301 66 H C 2.265 177.845 175.328 0.420 0.000 1.081 66 H CA 1.388 57.726 56.048 0.484 0.000 1.334 66 H CB -0.463 29.481 29.762 0.303 0.000 1.385 66 H HN -0.040 nan 8.280 nan 0.000 0.504 67 S N -0.051 115.869 115.700 0.368 0.000 2.365 67 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 67 S C 2.383 177.060 174.600 0.129 0.000 1.039 67 S CA 1.390 59.716 58.200 0.210 0.000 1.033 67 S CB -0.704 62.563 63.200 0.111 0.000 0.887 67 S HN 0.269 nan 8.310 nan 0.000 0.447 68 V N 1.126 121.069 119.914 0.049 0.000 2.407 68 V HA -0.132 3.988 4.120 -0.001 0.000 0.248 68 V C 2.256 178.449 176.094 0.165 0.000 1.055 68 V CA 2.706 64.948 62.300 -0.095 0.000 1.049 68 V CB -0.780 30.767 31.823 -0.460 0.000 0.662 68 V HN 0.781 nan 8.190 nan 0.000 0.455 69 H N -0.189 119.018 119.070 0.228 0.000 2.319 69 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 69 H C 1.979 177.461 175.328 0.257 0.000 1.092 69 H CA 2.476 58.712 56.048 0.313 0.000 1.302 69 H CB -0.219 29.758 29.762 0.358 0.000 1.373 69 H HN 0.427 nan 8.280 nan 0.000 0.497 70 L N -0.322 121.034 121.223 0.222 0.000 2.141 70 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 70 L C 2.441 179.333 176.870 0.036 0.000 1.094 70 L CA 0.673 55.571 54.840 0.096 0.000 0.763 70 L CB -0.330 41.828 42.059 0.166 0.000 0.908 70 L HN 0.315 nan 8.230 nan 0.000 0.437 71 L N -1.409 119.822 121.223 0.013 0.000 2.056 71 L HA -0.200 4.140 4.340 -0.001 0.000 0.207 71 L C 2.550 179.383 176.870 -0.063 0.000 1.078 71 L CA 1.222 56.026 54.840 -0.060 0.000 0.749 71 L CB -0.504 41.454 42.059 -0.167 0.000 0.901 71 L HN 0.118 nan 8.230 nan 0.000 0.433 72 F N -0.226 119.682 119.950 -0.069 0.000 2.161 72 F HA -0.254 4.272 4.527 -0.001 0.000 0.300 72 F C 2.990 178.697 175.800 -0.155 0.000 1.089 72 F CA 1.766 59.715 58.000 -0.085 0.000 1.282 72 F CB -0.667 38.276 39.000 -0.095 0.000 1.010 72 F HN 0.022 nan 8.300 nan 0.000 0.485 73 S N -0.342 115.351 115.700 -0.013 0.000 2.371 73 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 73 S C 2.345 176.985 174.600 0.066 0.000 1.029 73 S CA 0.990 59.148 58.200 -0.071 0.000 0.978 73 S CB -0.574 62.590 63.200 -0.059 0.000 0.833 73 S HN 0.276 nan 8.310 nan 0.000 0.466 74 A N 2.084 124.973 122.820 0.116 0.000 1.940 74 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 74 A C 2.066 179.727 177.584 0.129 0.000 1.176 74 A CA 1.807 53.940 52.037 0.160 0.000 0.631 74 A CB -1.152 17.896 19.000 0.079 0.000 0.814 74 A HN 0.781 nan 8.150 nan 0.000 0.446 75 N N -0.680 118.065 118.700 0.076 0.000 2.289 75 N HA -0.152 4.588 4.740 -0.001 0.000 0.184 75 N C 1.923 177.509 175.510 0.127 0.000 1.016 75 N CA 1.020 54.143 53.050 0.121 0.000 0.872 75 N CB -0.062 38.510 38.487 0.141 0.000 0.973 75 N HN 0.553 nan 8.380 nan 0.000 0.433 76 R N -0.688 119.712 120.500 -0.166 0.000 2.062 76 R HA -0.047 4.293 4.340 -0.001 0.000 0.226 76 R C 1.971 178.119 176.300 -0.253 0.000 1.125 76 R CA 1.284 57.060 56.100 -0.540 0.000 0.966 76 R CB -0.333 29.329 30.300 -1.063 0.000 0.861 76 R HN 0.295 nan 8.270 nan 0.000 0.433 77 W N 2.173 123.395 121.300 -0.129 0.000 2.342 77 W HA -0.197 4.462 4.660 -0.001 0.000 0.297 77 W C 2.130 178.647 176.519 -0.003 0.000 1.213 77 W CA 1.424 58.729 57.345 -0.066 0.000 1.251 77 W CB -0.058 29.361 29.460 -0.068 0.000 1.136 77 W HN 0.299 nan 8.180 nan 0.000 0.526 78 E N -0.418 119.927 120.200 0.241 0.000 2.338 78 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 78 E C 1.510 178.206 176.600 0.159 0.000 1.007 78 E CA 0.885 57.390 56.400 0.176 0.000 0.849 78 E CB -0.338 29.442 29.700 0.133 0.000 0.774 78 E HN 0.264 nan 8.360 nan 0.000 0.506 79 Q N 0.458 120.367 119.800 0.181 0.000 2.319 79 Q HA 0.120 4.459 4.340 -0.001 0.000 0.202 79 Q C 2.047 178.132 176.000 0.142 0.000 0.896 79 Q CA 0.118 56.030 55.803 0.182 0.000 0.942 79 Q CB 0.879 29.809 28.738 0.321 0.000 1.083 79 Q HN 0.232 nan 8.270 nan 0.000 0.510 80 V N 1.660 121.646 119.914 0.121 0.000 2.358 80 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 80 V C -0.759 175.391 176.094 0.094 0.000 1.047 80 V CA 1.766 64.118 62.300 0.087 0.000 1.035 80 V CB -1.321 30.565 31.823 0.105 0.000 0.658 80 V HN 0.213 nan 8.190 nan 0.000 0.452 81 P HA -0.160 nan 4.420 nan 0.000 0.215 81 P C 1.903 179.238 177.300 0.059 0.000 1.153 81 P CA 1.198 64.344 63.100 0.078 0.000 0.853 81 P CB -0.051 31.693 31.700 0.074 0.000 0.788 82 L N -0.738 120.522 121.223 0.061 0.000 2.017 82 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 82 L C 2.221 179.115 176.870 0.040 0.000 1.073 82 L CA 1.769 56.637 54.840 0.047 0.000 0.745 82 L CB -1.212 40.876 42.059 0.048 0.000 0.894 82 L HN -0.149 nan 8.230 nan 0.000 0.432 83 I N -0.432 120.170 120.570 0.052 0.000 2.163 83 I HA -0.356 3.814 4.170 -0.001 0.000 0.243 83 I C 2.485 178.613 176.117 0.019 0.000 1.085 83 I CA 1.693 63.015 61.300 0.036 0.000 1.347 83 I CB -0.380 37.650 38.000 0.050 0.000 1.044 83 I HN 0.277 nan 8.210 nan 0.000 0.408 84 K N 0.212 120.628 120.400 0.027 0.000 2.097 84 K HA -0.225 4.094 4.320 -0.001 0.000 0.205 84 K C 2.081 178.692 176.600 0.018 0.000 1.050 84 K CA 1.403 57.703 56.287 0.021 0.000 0.938 84 K CB -0.154 32.366 32.500 0.033 0.000 0.718 84 K HN 0.322 nan 8.250 nan 0.000 0.442 85 E N 1.083 121.296 120.200 0.022 0.000 2.031 85 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 85 E C 1.798 178.404 176.600 0.011 0.000 0.994 85 E CA 1.184 57.595 56.400 0.018 0.000 0.800 85 E CB 0.269 29.981 29.700 0.021 0.000 0.752 85 E HN 0.040 nan 8.360 nan 0.000 0.447 86 K N 0.443 120.849 120.400 0.010 0.000 2.032 86 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 86 K C 2.329 178.928 176.600 -0.001 0.000 1.048 86 K CA 0.987 57.276 56.287 0.003 0.000 0.927 86 K CB -0.495 32.005 32.500 -0.000 0.000 0.712 86 K HN 0.283 nan 8.250 nan 0.000 0.441 87 L N 1.413 122.632 121.223 -0.005 0.000 2.046 87 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 87 L C 2.605 179.472 176.870 -0.004 0.000 1.077 87 L CA 1.631 56.464 54.840 -0.011 0.000 0.747 87 L CB -0.723 41.324 42.059 -0.020 0.000 0.896 87 L HN 0.230 nan 8.230 nan 0.000 0.432 88 S N -0.841 114.859 115.700 0.001 0.000 2.447 88 S HA -0.214 4.256 4.470 -0.001 0.000 0.233 88 S C 1.725 176.328 174.600 0.005 0.000 1.006 88 S CA 0.807 59.009 58.200 0.004 0.000 0.957 88 S CB -0.295 62.910 63.200 0.008 0.000 0.773 88 S HN 0.511 nan 8.310 nan 0.000 0.507 89 Q N 0.496 120.299 119.800 0.005 0.000 2.403 89 Q HA 0.317 4.656 4.340 -0.001 0.000 0.203 89 Q C 1.212 177.216 176.000 0.007 0.000 0.932 89 Q CA 0.273 56.080 55.803 0.006 0.000 0.945 89 Q CB 0.080 28.822 28.738 0.006 0.000 1.045 89 Q HN 0.802 nan 8.270 nan 0.000 0.511 90 G N 0.241 109.045 108.800 0.006 0.000 2.141 90 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.231 90 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.231 90 G C 0.012 174.920 174.900 0.013 0.000 0.984 90 G CA -0.103 45.003 45.100 0.011 0.000 0.660 90 G HN 0.203 nan 8.290 nan 0.000 0.525 91 V N 1.686 121.603 119.914 0.005 0.000 2.432 91 V HA 0.505 4.624 4.120 -0.001 0.000 0.271 91 V C 1.020 177.106 176.094 -0.014 0.000 1.046 91 V CA 0.101 62.402 62.300 0.002 0.000 0.945 91 V CB 1.386 33.208 31.823 -0.001 0.000 0.992 91 V HN 0.286 nan 8.190 nan 0.000 0.471 92 T N 7.111 121.652 114.554 -0.022 0.000 2.884 92 T HA 0.501 4.851 4.350 -0.001 0.000 0.298 92 T C -0.168 174.499 174.700 -0.055 0.000 0.998 92 T CA -0.002 62.066 62.100 -0.054 0.000 1.124 92 T CB 0.252 69.064 68.868 -0.093 0.000 0.931 92 T HN 0.364 nan 8.240 nan 0.000 0.531 93 L N 3.582 124.764 121.223 -0.068 0.000 2.313 93 L HA 0.558 4.898 4.340 -0.001 0.000 0.283 93 L C -0.464 176.355 176.870 -0.085 0.000 1.013 93 L CA -1.057 53.743 54.840 -0.068 0.000 0.816 93 L CB 1.769 43.790 42.059 -0.064 0.000 1.236 93 L HN 0.310 nan 8.230 nan 0.000 0.419 94 V N 4.475 124.346 119.914 -0.072 0.000 2.370 94 V HA 0.373 4.492 4.120 -0.001 0.000 0.279 94 V C -0.069 175.988 176.094 -0.062 0.000 1.029 94 V CA -0.517 61.741 62.300 -0.069 0.000 0.870 94 V CB 1.923 33.715 31.823 -0.051 0.000 0.984 94 V HN 0.427 nan 8.190 nan 0.000 0.451 95 V N 3.818 123.697 119.914 -0.059 0.000 2.444 95 V HA 0.351 4.471 4.120 -0.001 0.000 0.294 95 V C -0.288 175.831 176.094 0.042 0.000 1.022 95 V CA -0.694 61.597 62.300 -0.015 0.000 0.850 95 V CB 1.909 33.717 31.823 -0.025 0.000 0.992 95 V HN 0.859 nan 8.190 nan 0.000 0.426 96 D N 6.272 126.696 120.400 0.041 0.000 2.374 96 D HA 0.355 4.995 4.640 -0.001 0.000 0.240 96 D C 0.353 176.750 176.300 0.161 0.000 1.229 96 D CA 0.180 54.221 54.000 0.068 0.000 0.895 96 D CB -0.078 40.735 40.800 0.021 0.000 1.046 96 D HN 0.586 nan 8.370 nan 0.000 0.498 97 R N 1.102 121.733 120.500 0.219 0.000 0.993 97 R HA -0.237 4.103 4.340 -0.001 0.000 0.431 97 R C -1.315 175.268 176.300 0.472 0.000 1.365 97 R CA 0.205 56.500 56.100 0.324 0.000 1.251 97 R CB -0.975 29.489 30.300 0.274 0.000 3.538 97 R HN 0.578 nan 8.270 nan 0.000 0.512 98 Y N -0.347 120.092 120.300 0.231 0.000 3.129 98 Y HA 0.531 5.081 4.550 -0.001 0.000 0.266 98 Y C 0.654 176.450 175.900 -0.173 0.000 2.052 98 Y CA 0.368 58.469 58.100 0.002 0.000 1.035 98 Y CB 0.007 38.439 38.460 -0.048 0.000 2.140 98 Y HN 0.580 nan 8.280 nan 0.000 0.420 99 A N 0.283 122.644 122.820 -0.766 0.000 2.070 99 A HA -0.065 4.255 4.320 -0.001 0.000 0.220 99 A C 1.644 179.052 177.584 -0.294 0.000 1.159 99 A CA 1.760 53.365 52.037 -0.718 0.000 0.656 99 A CB -1.191 17.120 19.000 -1.148 0.000 0.800 99 A HN 0.531 nan 8.150 nan 0.000 0.453 100 F N 0.261 120.377 119.950 0.276 0.000 2.146 100 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 100 F C 2.749 178.771 175.800 0.369 0.000 1.096 100 F CA 1.392 59.686 58.000 0.489 0.000 1.275 100 F CB -0.935 38.503 39.000 0.730 0.000 1.008 100 F HN 0.098 nan 8.300 nan 0.000 0.480 101 S N 0.161 116.218 115.700 0.596 0.000 2.382 101 S HA -0.114 4.355 4.470 -0.001 0.000 0.228 101 S C 2.494 177.225 174.600 0.218 0.000 1.027 101 S CA 1.100 59.606 58.200 0.511 0.000 0.991 101 S CB -1.069 62.391 63.200 0.433 0.000 0.823 101 S HN 0.511 nan 8.310 nan 0.000 0.469 102 G N 1.226 110.059 108.800 0.056 0.000 2.446 102 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 102 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 102 G C 1.442 176.420 174.900 0.130 0.000 1.168 102 G CA 1.219 46.287 45.100 -0.054 0.000 0.771 102 G HN 0.442 nan 8.290 nan 0.000 0.551 103 V N 1.333 121.339 119.914 0.153 0.000 2.379 103 V HA -0.022 4.097 4.120 -0.001 0.000 0.245 103 V C 3.296 179.355 176.094 -0.058 0.000 1.044 103 V CA 1.874 64.248 62.300 0.123 0.000 1.036 103 V CB -0.713 31.181 31.823 0.118 0.000 0.664 103 V HN 0.478 nan 8.190 nan 0.000 0.453 104 A N -0.561 122.125 122.820 -0.223 0.000 1.933 104 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 104 A C 2.026 179.277 177.584 -0.554 0.000 1.175 104 A CA 1.735 53.427 52.037 -0.575 0.000 0.628 104 A CB -0.626 17.510 19.000 -1.440 0.000 0.814 104 A HN 0.470 nan 8.150 nan 0.000 0.444 105 F N 0.062 119.834 119.950 -0.297 0.000 2.187 105 F HA -0.059 4.468 4.527 -0.000 0.000 0.295 105 F C 2.761 178.414 175.800 -0.246 0.000 1.091 105 F CA 1.836 59.677 58.000 -0.265 0.000 1.308 105 F CB -0.694 38.138 39.000 -0.279 0.000 1.030 105 F HN 0.105 nan 8.300 nan 0.000 0.487 106 T N -0.851 113.682 114.554 -0.034 0.000 2.821 106 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 106 T C 2.263 176.775 174.700 -0.314 0.000 1.046 106 T CA 1.327 63.296 62.100 -0.218 0.000 1.139 106 T CB -0.889 67.852 68.868 -0.212 0.000 0.871 106 T HN 0.408 nan 8.240 nan 0.000 0.454 107 G N 0.739 109.414 108.800 -0.208 0.000 2.559 107 G HA2 0.058 4.017 3.960 -0.001 0.000 0.216 107 G HA3 0.058 4.017 3.960 -0.001 0.000 0.216 107 G C 1.544 176.305 174.900 -0.233 0.000 1.126 107 G CA 0.697 45.705 45.100 -0.154 0.000 0.778 107 G HN 0.567 nan 8.290 nan 0.000 0.543 108 A N -0.198 122.378 122.820 -0.406 0.000 2.167 108 A HA 0.272 4.592 4.320 -0.001 0.000 0.214 108 A C 1.367 178.702 177.584 -0.416 0.000 1.151 108 A CA 0.358 52.029 52.037 -0.609 0.000 0.735 108 A CB 0.038 18.240 19.000 -1.329 0.000 0.802 108 A HN 0.356 nan 8.150 nan 0.000 0.467 109 K N 1.193 121.489 120.400 -0.172 0.000 2.126 109 K HA 0.272 4.591 4.320 -0.001 0.000 0.257 109 K C -0.367 176.309 176.600 0.126 0.000 1.007 109 K CA -0.534 55.787 56.287 0.058 0.000 0.928 109 K CB 0.543 33.068 32.500 0.041 0.000 1.013 109 K HN 0.233 nan 8.250 nan 0.000 0.473 110 E N 2.133 122.423 120.200 0.150 0.000 2.392 110 E HA -0.036 4.314 4.350 -0.001 0.000 0.264 110 E C -0.184 176.480 176.600 0.107 0.000 1.024 110 E CA 0.117 56.576 56.400 0.098 0.000 0.903 110 E CB 0.305 30.044 29.700 0.064 0.000 0.963 110 E HN 0.532 nan 8.360 nan 0.000 0.432 111 N N 1.145 119.843 118.700 -0.003 0.000 2.754 111 N HA -0.225 4.515 4.740 -0.001 0.000 0.248 111 N C -1.125 174.168 175.510 -0.361 0.000 1.093 111 N CA 0.825 53.787 53.050 -0.147 0.000 0.699 111 N CB -1.610 36.762 38.487 -0.191 0.000 1.016 111 N HN 0.326 nan 8.380 nan 0.000 0.552 112 F N 0.968 120.832 119.950 -0.143 0.000 2.434 112 F HA 0.283 4.810 4.527 -0.000 0.000 0.355 112 F C 0.867 176.616 175.800 -0.085 0.000 1.115 112 F CA -0.732 57.170 58.000 -0.163 0.000 1.010 112 F CB 1.073 39.965 39.000 -0.179 0.000 1.234 112 F HN -0.025 nan 8.300 nan 0.000 0.439 113 S N 2.746 118.482 115.700 0.061 0.000 2.585 113 S HA 0.173 4.643 4.470 -0.001 0.000 0.273 113 S C 1.056 175.714 174.600 0.097 0.000 1.339 113 S CA -0.741 57.496 58.200 0.062 0.000 1.028 113 S CB 1.220 64.450 63.200 0.050 0.000 0.906 113 S HN 0.668 nan 8.310 nan 0.000 0.528 114 L N 1.267 122.500 121.223 0.017 0.000 2.083 114 L HA -0.041 4.299 4.340 -0.001 0.000 0.209 114 L C 2.200 179.041 176.870 -0.049 0.000 1.083 114 L CA 2.160 56.980 54.840 -0.033 0.000 0.752 114 L CB -0.858 41.153 42.059 -0.080 0.000 0.899 114 L HN 1.008 nan 8.230 nan 0.000 0.433 115 D N -1.810 118.576 120.400 -0.023 0.000 2.092 115 D HA -0.324 4.316 4.640 -0.001 0.000 0.193 115 D C 1.974 178.289 176.300 0.026 0.000 0.994 115 D CA 1.672 55.651 54.000 -0.036 0.000 0.828 115 D CB -0.348 40.453 40.800 0.001 0.000 0.963 115 D HN 0.417 nan 8.370 nan 0.000 0.450 116 W N 0.429 121.705 121.300 -0.041 0.000 2.338 116 W HA -0.223 4.437 4.660 -0.001 0.000 0.304 116 W C 2.341 178.875 176.519 0.025 0.000 1.212 116 W CA 1.421 58.769 57.345 0.004 0.000 1.264 116 W CB -0.501 28.966 29.460 0.012 0.000 1.142 116 W HN 0.117 nan 8.180 nan 0.000 0.512 117 C N 0.407 119.831 119.300 0.208 0.000 2.422 117 C HA -0.141 4.319 4.460 -0.001 0.000 0.279 117 C C 2.509 177.540 174.990 0.068 0.000 1.305 117 C CA 1.431 60.473 59.018 0.039 0.000 1.757 117 C CB -1.205 26.553 27.740 0.030 0.000 1.962 117 C HN 0.310 nan 8.230 nan 0.000 0.499 118 K N 0.121 120.455 120.400 -0.111 0.000 2.155 118 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 118 K C 2.283 178.862 176.600 -0.035 0.000 1.052 118 K CA 0.836 56.989 56.287 -0.225 0.000 0.948 118 K CB -0.128 31.955 32.500 -0.695 0.000 0.728 118 K HN 0.450 nan 8.250 nan 0.000 0.448 119 Q N 0.245 119.975 119.800 -0.117 0.000 2.112 119 Q HA -0.132 4.208 4.340 -0.001 0.000 0.206 119 Q C -0.792 175.207 176.000 -0.002 0.000 0.987 119 Q CA 1.627 57.383 55.803 -0.078 0.000 0.858 119 Q CB -1.552 27.077 28.738 -0.182 0.000 0.905 119 Q HN 0.300 nan 8.270 nan 0.000 0.420 120 P HA -0.096 nan 4.420 nan 0.000 0.218 120 P C 0.467 177.929 177.300 0.271 0.000 1.148 120 P CA 1.230 64.360 63.100 0.050 0.000 0.822 120 P CB -0.025 31.661 31.700 -0.023 0.000 0.784 121 D N -1.271 119.244 120.400 0.192 0.000 2.340 121 D HA 0.025 4.664 4.640 -0.001 0.000 0.220 121 D C 0.294 176.704 176.300 0.183 0.000 1.039 121 D CA 0.184 54.243 54.000 0.098 0.000 0.866 121 D CB 0.010 40.770 40.800 -0.067 0.000 0.913 121 D HN -0.002 nan 8.370 nan 0.000 0.523 122 V N 0.475 120.580 119.914 0.318 0.000 2.599 122 V HA 0.291 4.411 4.120 -0.001 0.000 0.300 122 V C 1.632 177.915 176.094 0.315 0.000 1.034 122 V CA 1.302 63.788 62.300 0.309 0.000 1.115 122 V CB 0.815 32.784 31.823 0.245 0.000 0.934 122 V HN 0.493 nan 8.190 nan 0.000 0.485 123 G N 3.933 112.857 108.800 0.208 0.000 2.194 123 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.236 123 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.236 123 G C 0.153 175.125 174.900 0.120 0.000 0.987 123 G CA -0.009 45.239 45.100 0.246 0.000 0.635 123 G HN 0.550 nan 8.290 nan 0.000 0.520 124 L N 1.551 122.628 121.223 -0.243 0.000 2.482 124 L HA 0.284 4.623 4.340 -0.001 0.000 0.273 124 L C -1.505 175.210 176.870 -0.258 0.000 1.228 124 L CA -1.582 52.880 54.840 -0.629 0.000 0.827 124 L CB 0.250 41.814 42.059 -0.824 0.000 1.099 124 L HN -0.074 nan 8.230 nan 0.000 0.494 125 P HA -0.065 nan 4.420 nan 0.000 0.260 125 P C -0.979 176.278 177.300 -0.072 0.000 1.172 125 P CA 0.361 63.412 63.100 -0.083 0.000 0.760 125 P CB 0.270 31.935 31.700 -0.059 0.000 0.773 126 K N 5.952 126.301 120.400 -0.084 0.000 2.297 126 K HA 0.265 4.585 4.320 -0.001 0.000 0.286 126 K C -2.345 174.183 176.600 -0.119 0.000 1.053 126 K CA -2.043 54.184 56.287 -0.100 0.000 0.940 126 K CB 0.052 32.504 32.500 -0.079 0.000 1.019 126 K HN 0.258 nan 8.250 nan 0.000 0.475 127 P HA -0.007 nan 4.420 nan 0.000 0.268 127 P C -0.467 176.742 177.300 -0.151 0.000 1.205 127 P CA -0.085 62.900 63.100 -0.193 0.000 0.771 127 P CB 0.647 32.227 31.700 -0.200 0.000 0.858 128 D N 1.006 121.321 120.400 -0.142 0.000 2.289 128 D HA 0.031 4.670 4.640 -0.001 0.000 0.207 128 D C 0.324 176.550 176.300 -0.124 0.000 0.966 128 D CA 1.190 55.123 54.000 -0.111 0.000 0.868 128 D CB 0.259 41.004 40.800 -0.092 0.000 0.943 128 D HN 0.125 nan 8.370 nan 0.000 0.514 129 L N 0.417 121.546 121.223 -0.156 0.000 2.505 129 L HA 0.292 4.631 4.340 -0.001 0.000 0.266 129 L C -1.644 175.090 176.870 -0.226 0.000 0.954 129 L CA -0.675 54.067 54.840 -0.163 0.000 0.852 129 L CB 2.379 44.369 42.059 -0.115 0.000 1.282 129 L HN -0.358 nan 8.230 nan 0.000 0.403 130 V N 6.235 125.956 119.914 -0.322 0.000 2.326 130 V HA 0.451 4.571 4.120 -0.001 0.000 0.281 130 V C -0.029 175.954 176.094 -0.186 0.000 1.015 130 V CA -0.471 61.564 62.300 -0.443 0.000 0.823 130 V CB 1.236 32.340 31.823 -1.199 0.000 1.009 130 V HN 0.627 nan 8.190 nan 0.000 0.436 131 L N 4.993 126.180 121.223 -0.061 0.000 2.305 131 L HA 0.508 4.847 4.340 -0.001 0.000 0.281 131 L C -0.583 176.382 176.870 0.158 0.000 1.085 131 L CA -0.111 54.761 54.840 0.053 0.000 0.813 131 L CB 0.949 43.010 42.059 0.003 0.000 1.157 131 L HN 0.558 nan 8.230 nan 0.000 0.436 132 F N 4.247 124.248 119.950 0.086 0.000 2.403 132 F HA 0.449 4.975 4.527 -0.000 0.000 0.355 132 F C -0.710 175.090 175.800 -0.001 0.000 1.119 132 F CA -0.771 57.260 58.000 0.052 0.000 1.007 132 F CB 1.007 40.068 39.000 0.101 0.000 1.194 132 F HN 0.165 nan 8.300 nan 0.000 0.443 133 L N 6.233 127.145 121.223 -0.518 0.000 2.342 133 L HA 0.271 4.611 4.340 -0.001 0.000 0.285 133 L C -0.026 176.614 176.870 -0.384 0.000 1.095 133 L CA 0.381 55.025 54.840 -0.327 0.000 0.843 133 L CB 0.623 42.528 42.059 -0.256 0.000 1.201 133 L HN 0.551 nan 8.230 nan 0.000 0.445 134 Q N 3.361 123.101 119.800 -0.100 0.000 2.243 134 Q HA 0.680 5.020 4.340 -0.001 0.000 0.252 134 Q C -1.074 174.928 176.000 0.004 0.000 0.909 134 Q CA -0.751 55.067 55.803 0.025 0.000 0.922 134 Q CB 2.377 31.212 28.738 0.162 0.000 1.215 134 Q HN 0.358 nan 8.270 nan 0.000 0.427 135 L N 1.760 122.995 121.223 0.020 0.000 2.526 135 L HA 0.218 4.558 4.340 -0.001 0.000 0.263 135 L C -1.358 175.533 176.870 0.036 0.000 0.943 135 L CA -0.477 54.371 54.840 0.013 0.000 0.859 135 L CB 2.178 44.227 42.059 -0.017 0.000 1.313 135 L HN 0.487 nan 8.230 nan 0.000 0.406 136 Q N 3.671 123.490 119.800 0.033 0.000 2.364 136 Q HA 0.237 4.576 4.340 -0.001 0.000 0.267 136 Q C 1.073 177.091 176.000 0.030 0.000 0.999 136 Q CA 0.079 55.905 55.803 0.038 0.000 0.886 136 Q CB 1.220 29.976 28.738 0.030 0.000 1.243 136 Q HN 0.777 nan 8.270 nan 0.000 0.415 137 L N 1.558 122.807 121.223 0.043 0.000 2.043 137 L HA -0.293 4.046 4.340 -0.001 0.000 0.212 137 L C 2.156 179.036 176.870 0.016 0.000 1.075 137 L CA 1.850 56.714 54.840 0.039 0.000 0.752 137 L CB -0.690 41.410 42.059 0.068 0.000 0.891 137 L HN 0.776 nan 8.230 nan 0.000 0.432 138 A N -0.256 122.575 122.820 0.019 0.000 1.917 138 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 138 A C 2.015 179.596 177.584 -0.004 0.000 1.182 138 A CA 2.232 54.275 52.037 0.009 0.000 0.633 138 A CB -0.566 18.442 19.000 0.012 0.000 0.819 138 A HN 0.408 nan 8.150 nan 0.000 0.448 139 D N -0.344 120.054 120.400 -0.003 0.000 2.149 139 D HA 0.036 4.676 4.640 -0.001 0.000 0.201 139 D C 2.225 178.508 176.300 -0.027 0.000 0.972 139 D CA 1.315 55.308 54.000 -0.011 0.000 0.835 139 D CB -0.338 40.459 40.800 -0.005 0.000 0.966 139 D HN 0.430 nan 8.370 nan 0.000 0.476 140 A N 1.077 123.877 122.820 -0.033 0.000 1.969 140 A HA 0.000 4.320 4.320 -0.001 0.000 0.218 140 A C 2.294 179.816 177.584 -0.104 0.000 1.169 140 A CA 1.778 53.777 52.037 -0.065 0.000 0.635 140 A CB -0.494 18.468 19.000 -0.063 0.000 0.810 140 A HN 0.213 nan 8.150 nan 0.000 0.445 141 A N -0.334 122.432 122.820 -0.091 0.000 1.972 141 A HA 0.037 4.357 4.320 -0.001 0.000 0.219 141 A C 2.282 179.822 177.584 -0.075 0.000 1.169 141 A CA 2.430 54.406 52.037 -0.102 0.000 0.635 141 A CB -0.806 18.162 19.000 -0.052 0.000 0.810 141 A HN 0.700 nan 8.150 nan 0.000 0.446 142 K N 0.187 120.557 120.400 -0.051 0.000 2.504 142 K HA 0.027 4.346 4.320 -0.001 0.000 0.195 142 K C 1.425 177.998 176.600 -0.044 0.000 1.036 142 K CA 1.081 57.345 56.287 -0.037 0.000 0.984 142 K CB -0.601 31.884 32.500 -0.025 0.000 0.788 142 K HN 0.621 nan 8.250 nan 0.000 0.488 143 R N -0.031 120.432 120.500 -0.063 0.000 4.031 143 R HA 0.334 4.674 4.340 -0.001 0.000 0.269 143 R C 0.839 177.094 176.300 -0.075 0.000 1.668 143 R CA 0.288 56.351 56.100 -0.062 0.000 1.432 143 R CB -0.458 29.805 30.300 -0.062 0.000 1.374 143 R HN 0.599 nan 8.270 nan 0.000 0.681 144 G N 0.607 109.369 108.800 -0.064 0.000 2.553 144 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.242 144 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.242 144 G C -0.560 174.287 174.900 -0.088 0.000 1.277 144 G CA -0.381 44.684 45.100 -0.058 0.000 0.910 144 G HN 0.537 nan 8.290 nan 0.000 0.576 145 A N -1.272 121.508 122.820 -0.066 0.000 2.350 145 A HA 0.854 5.174 4.320 -0.001 0.000 0.318 145 A C -0.059 177.492 177.584 -0.056 0.000 1.132 145 A CA -0.399 51.599 52.037 -0.065 0.000 0.811 145 A CB 0.863 19.876 19.000 0.022 0.000 1.313 145 A HN 1.279 nan 8.150 nan 0.000 0.454 146 F N 0.481 120.451 119.950 0.034 0.000 2.633 146 F HA 0.340 4.866 4.527 -0.001 0.000 0.338 146 F C 1.585 177.402 175.800 0.028 0.000 1.206 146 F CA 1.740 59.764 58.000 0.041 0.000 1.378 146 F CB 0.458 39.487 39.000 0.049 0.000 1.116 146 F HN 0.686 nan 8.300 nan 0.000 0.615 147 G N -1.217 107.745 108.800 0.271 0.000 2.532 147 G HA2 0.421 4.381 3.960 -0.001 0.000 0.291 147 G HA3 0.421 4.381 3.960 -0.001 0.000 0.291 147 G C 0.260 175.222 174.900 0.103 0.000 1.349 147 G CA 0.066 45.248 45.100 0.136 0.000 1.038 147 G HN 0.942 nan 8.290 nan 0.000 0.518 148 H N -1.123 117.973 119.070 0.044 0.000 2.551 148 H HA 0.417 4.973 4.556 -0.001 0.000 0.271 148 H C 1.000 176.306 175.328 -0.038 0.000 0.984 148 H CA 0.467 56.518 56.048 0.005 0.000 1.164 148 H CB -0.186 29.574 29.762 -0.004 0.000 1.437 148 H HN 0.551 nan 8.280 nan 0.000 0.550 149 E N 0.403 120.583 120.200 -0.033 0.000 2.391 149 E HA 0.190 4.539 4.350 -0.001 0.000 0.255 149 E C 0.036 176.538 176.600 -0.164 0.000 1.187 149 E CA -0.741 55.600 56.400 -0.098 0.000 0.941 149 E CB 1.254 30.911 29.700 -0.071 0.000 1.010 149 E HN 0.502 nan 8.360 nan 0.000 0.458 150 R N 0.282 120.588 120.500 -0.324 0.000 2.734 150 R HA -0.086 4.254 4.340 -0.001 0.000 0.266 150 R C -0.394 175.688 176.300 -0.363 0.000 1.044 150 R CA 0.342 56.141 56.100 -0.501 0.000 1.128 150 R CB 0.169 29.909 30.300 -0.934 0.000 1.010 150 R HN 0.592 nan 8.270 nan 0.000 0.461 151 Y N -1.658 118.461 120.300 -0.301 0.000 4.936 151 Y HA -0.253 4.296 4.550 -0.001 0.000 0.260 151 Y C -0.353 175.533 175.900 -0.024 0.000 0.928 151 Y CA 0.826 58.738 58.100 -0.314 0.000 1.869 151 Y CB -1.695 36.724 38.460 -0.068 0.000 1.344 151 Y HN 0.712 nan 8.280 nan 0.000 0.521 152 E N 2.076 122.313 120.200 0.062 0.000 1.979 152 E HA 0.336 4.685 4.350 -0.001 0.000 0.285 152 E C 0.052 176.382 176.600 -0.450 0.000 1.188 152 E CA 0.081 56.501 56.400 0.035 0.000 1.214 152 E CB -0.469 29.319 29.700 0.147 0.000 1.210 152 E HN 0.635 nan 8.360 nan 0.000 0.477 153 N N -2.016 116.370 118.700 -0.522 0.000 2.446 153 N HA 0.176 4.916 4.740 -0.001 0.000 0.272 153 N C 0.760 176.041 175.510 -0.382 0.000 1.127 153 N CA -0.797 51.791 53.050 -0.770 0.000 0.896 153 N CB 0.955 39.245 38.487 -0.329 0.000 1.658 153 N HN 0.011 nan 8.380 nan 0.000 0.483 154 G N 0.708 109.315 108.800 -0.321 0.000 2.513 154 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.219 154 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.219 154 G C 1.292 176.245 174.900 0.088 0.000 1.160 154 G CA 1.352 46.508 45.100 0.093 0.000 0.767 154 G HN 0.857 nan 8.290 nan 0.000 0.571 155 A N -0.060 122.792 122.820 0.054 0.000 1.933 155 A HA 0.112 4.431 4.320 -0.001 0.000 0.218 155 A C 2.212 179.835 177.584 0.065 0.000 1.175 155 A CA 1.560 53.631 52.037 0.058 0.000 0.628 155 A CB -0.483 18.548 19.000 0.053 0.000 0.814 155 A HN 0.405 nan 8.150 nan 0.000 0.444 156 F N 0.302 120.235 119.950 -0.028 0.000 2.206 156 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 156 F C 2.554 178.313 175.800 -0.068 0.000 1.090 156 F CA 1.693 59.670 58.000 -0.038 0.000 1.323 156 F CB -0.021 38.987 39.000 0.013 0.000 1.028 156 F HN 0.183 nan 8.300 nan 0.000 0.492 157 Q N 0.341 120.261 119.800 0.201 0.000 2.124 157 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 157 Q C 2.221 178.226 176.000 0.008 0.000 0.977 157 Q CA 1.436 57.329 55.803 0.150 0.000 0.850 157 Q CB -0.637 28.280 28.738 0.298 0.000 0.901 157 Q HN 0.481 nan 8.270 nan 0.000 0.429 158 E N 1.293 121.502 120.200 0.015 0.000 2.077 158 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 158 E C 1.910 178.449 176.600 -0.103 0.000 0.989 158 E CA 0.954 57.350 56.400 -0.007 0.000 0.800 158 E CB 0.097 29.809 29.700 0.020 0.000 0.746 158 E HN 0.297 nan 8.360 nan 0.000 0.452 159 R N -0.051 120.316 120.500 -0.221 0.000 2.092 159 R HA -0.036 4.303 4.340 -0.001 0.000 0.231 159 R C 2.462 178.519 176.300 -0.406 0.000 1.119 159 R CA 1.109 57.021 56.100 -0.314 0.000 0.970 159 R CB -0.315 29.726 30.300 -0.431 0.000 0.864 159 R HN 0.117 nan 8.270 nan 0.000 0.440 160 A N 1.381 123.872 122.820 -0.549 0.000 1.902 160 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 160 A C 2.084 179.473 177.584 -0.325 0.000 1.181 160 A CA 1.064 52.703 52.037 -0.665 0.000 0.623 160 A CB -0.478 17.879 19.000 -1.071 0.000 0.818 160 A HN 0.230 nan 8.150 nan 0.000 0.443 161 L N 0.087 121.256 121.223 -0.090 0.000 2.042 161 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 161 L C 2.448 179.248 176.870 -0.116 0.000 1.076 161 L CA 1.978 56.841 54.840 0.038 0.000 0.749 161 L CB -0.585 41.514 42.059 0.067 0.000 0.893 161 L HN 0.356 nan 8.230 nan 0.000 0.432 162 R N -1.498 118.955 120.500 -0.078 0.000 2.105 162 R HA -0.179 4.161 4.340 -0.001 0.000 0.239 162 R C 2.312 178.554 176.300 -0.096 0.000 1.135 162 R CA 1.631 57.712 56.100 -0.032 0.000 0.967 162 R CB -1.027 29.242 30.300 -0.051 0.000 0.861 162 R HN 0.464 nan 8.270 nan 0.000 0.442 163 C N -0.067 119.116 119.300 -0.196 0.000 2.432 163 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 163 C C 2.387 177.258 174.990 -0.199 0.000 1.249 163 C CA 0.326 59.209 59.018 -0.225 0.000 1.725 163 C CB -1.019 26.515 27.740 -0.343 0.000 2.028 163 C HN 0.351 nan 8.230 nan 0.000 0.477 164 F N 0.786 120.602 119.950 -0.223 0.000 2.120 164 F HA -0.177 4.350 4.527 -0.001 0.000 0.300 164 F C 2.354 177.853 175.800 -0.502 0.000 1.095 164 F CA 2.083 59.898 58.000 -0.308 0.000 1.249 164 F CB -1.140 37.634 39.000 -0.376 0.000 0.995 164 F HN 0.443 nan 8.300 nan 0.000 0.480 165 H N -1.423 117.546 119.070 -0.168 0.000 2.421 165 H HA -0.151 4.405 4.556 -0.001 0.000 0.298 165 H C 2.230 177.414 175.328 -0.240 0.000 1.087 165 H CA 1.061 56.943 56.048 -0.277 0.000 1.330 165 H CB 0.022 29.666 29.762 -0.196 0.000 1.388 165 H HN 0.161 nan 8.280 nan 0.000 0.526 166 Q N 0.555 120.318 119.800 -0.061 0.000 2.079 166 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 166 Q C 2.461 178.420 176.000 -0.069 0.000 0.974 166 Q CA 0.902 56.665 55.803 -0.067 0.000 0.840 166 Q CB -0.173 28.528 28.738 -0.061 0.000 0.898 166 Q HN 0.537 nan 8.270 nan 0.000 0.430 167 L N -0.231 120.965 121.223 -0.044 0.000 2.201 167 L HA -0.106 4.234 4.340 -0.001 0.000 0.212 167 L C 2.283 179.104 176.870 -0.081 0.000 1.105 167 L CA 0.696 55.605 54.840 0.115 0.000 0.775 167 L CB -0.304 41.993 42.059 0.397 0.000 0.913 167 L HN 0.220 nan 8.230 nan 0.000 0.440 168 M N -0.813 118.435 119.600 -0.587 0.000 2.630 168 M HA -0.120 4.359 4.480 -0.001 0.000 0.254 168 M C 1.729 177.733 176.300 -0.493 0.000 1.092 168 M CA 1.177 55.783 55.300 -1.156 0.000 1.087 168 M CB -0.083 31.845 32.600 -1.119 0.000 1.453 168 M HN 0.077 nan 8.290 nan 0.000 0.509 169 K N -0.060 120.212 120.400 -0.212 0.000 2.432 169 K HA -0.048 4.272 4.320 -0.001 0.000 0.196 169 K C 0.383 177.000 176.600 0.029 0.000 1.038 169 K CA 0.317 56.555 56.287 -0.082 0.000 0.986 169 K CB -0.034 32.432 32.500 -0.056 0.000 0.782 169 K HN 0.124 nan 8.250 nan 0.000 0.485 170 D N 1.552 122.030 120.400 0.129 0.000 2.342 170 D HA -0.039 4.601 4.640 -0.001 0.000 0.260 170 D C 0.715 177.200 176.300 0.308 0.000 1.278 170 D CA 0.263 54.425 54.000 0.270 0.000 0.910 170 D CB 1.072 42.157 40.800 0.476 0.000 1.079 170 D HN 0.185 nan 8.370 nan 0.000 0.496 171 T N -0.629 114.046 114.554 0.203 0.000 3.160 171 T HA -0.109 4.241 4.350 -0.001 0.000 0.257 171 T C 1.593 176.395 174.700 0.170 0.000 1.147 171 T CA 0.813 63.019 62.100 0.177 0.000 1.064 171 T CB -0.307 68.626 68.868 0.110 0.000 0.949 171 T HN 0.357 nan 8.240 nan 0.000 0.526 172 T N -0.039 114.634 114.554 0.197 0.000 3.113 172 T HA 0.294 4.644 4.350 -0.001 0.000 0.263 172 T C 0.467 175.243 174.700 0.126 0.000 1.143 172 T CA -0.015 62.179 62.100 0.156 0.000 1.090 172 T CB -0.425 68.552 68.868 0.181 0.000 0.922 172 T HN 0.392 nan 8.240 nan 0.000 0.521 173 L N 1.595 122.917 121.223 0.166 0.000 2.346 173 L HA 0.498 4.838 4.340 -0.001 0.000 0.274 173 L C -0.027 176.835 176.870 -0.012 0.000 1.007 173 L CA -1.129 53.718 54.840 0.012 0.000 0.818 173 L CB 1.675 43.665 42.059 -0.115 0.000 1.284 173 L HN -0.068 nan 8.230 nan 0.000 0.424 174 N N 2.054 120.676 118.700 -0.129 0.000 2.968 174 N HA 0.092 4.831 4.740 -0.001 0.000 0.271 174 N C -1.240 174.195 175.510 -0.125 0.000 1.174 174 N CA -0.286 52.721 53.050 -0.071 0.000 1.096 174 N CB -0.018 38.424 38.487 -0.074 0.000 1.403 174 N HN 0.284 nan 8.380 nan 0.000 0.522 175 W N 2.760 124.032 121.300 -0.046 0.000 2.272 175 W HA 0.351 5.011 4.660 -0.000 0.000 0.318 175 W C 0.441 176.943 176.519 -0.027 0.000 1.255 175 W CA -0.509 56.800 57.345 -0.060 0.000 1.200 175 W CB 0.876 30.296 29.460 -0.067 0.000 1.170 175 W HN -0.056 nan 8.180 nan 0.000 0.549 176 K N 4.359 124.901 120.400 0.237 0.000 2.397 176 K HA 0.402 4.722 4.320 -0.001 0.000 0.253 176 K C -0.472 176.244 176.600 0.195 0.000 0.932 176 K CA -0.983 55.400 56.287 0.159 0.000 0.795 176 K CB 1.789 34.335 32.500 0.076 0.000 1.159 176 K HN 0.262 nan 8.250 nan 0.000 0.424 177 M N 2.324 122.019 119.600 0.159 0.000 2.216 177 M HA 0.323 4.803 4.480 -0.001 0.000 0.356 177 M C -0.025 176.342 176.300 0.111 0.000 1.205 177 M CA -0.827 54.575 55.300 0.171 0.000 1.122 177 M CB 0.816 33.495 32.600 0.131 0.000 1.571 177 M HN 0.163 nan 8.290 nan 0.000 0.464 178 V N 2.063 122.038 119.914 0.101 0.000 2.540 178 V HA 0.204 4.323 4.120 -0.001 0.000 0.302 178 V C -0.347 175.766 176.094 0.033 0.000 1.035 178 V CA -1.024 61.303 62.300 0.045 0.000 0.873 178 V CB 2.037 33.870 31.823 0.016 0.000 0.992 178 V HN 0.740 nan 8.190 nan 0.000 0.428 179 D N 4.102 124.516 120.400 0.024 0.000 2.435 179 D HA 0.287 4.927 4.640 -0.001 0.000 0.230 179 D C 0.867 177.169 176.300 0.004 0.000 1.215 179 D CA -0.010 54.001 54.000 0.019 0.000 0.947 179 D CB 1.373 42.183 40.800 0.017 0.000 1.048 179 D HN 0.665 nan 8.370 nan 0.000 0.512 180 A N 2.870 125.684 122.820 -0.009 0.000 2.276 180 A HA 0.010 4.330 4.320 -0.001 0.000 0.212 180 A C 1.863 179.439 177.584 -0.015 0.000 1.230 180 A CA 0.531 52.555 52.037 -0.022 0.000 0.844 180 A CB -0.350 18.618 19.000 -0.053 0.000 0.860 180 A HN 0.505 nan 8.150 nan 0.000 0.486 181 S N -0.457 115.240 115.700 -0.005 0.000 2.527 181 S HA 0.069 4.539 4.470 -0.001 0.000 0.222 181 S C 0.920 175.519 174.600 -0.002 0.000 0.985 181 S CA 0.003 58.201 58.200 -0.003 0.000 0.921 181 S CB -0.079 63.123 63.200 0.002 0.000 0.772 181 S HN 0.552 nan 8.310 nan 0.000 0.529 182 K N 2.130 122.530 120.400 0.001 0.000 2.233 182 K HA 0.296 4.616 4.320 -0.001 0.000 0.239 182 K C 0.697 177.299 176.600 0.003 0.000 1.064 182 K CA 0.123 56.412 56.287 0.003 0.000 0.884 182 K CB 0.082 32.586 32.500 0.006 0.000 1.166 182 K HN 0.407 nan 8.250 nan 0.000 0.512 183 S N -0.375 115.328 115.700 0.006 0.000 2.589 183 S HA 0.053 4.522 4.470 -0.001 0.000 0.265 183 S C 1.509 176.117 174.600 0.013 0.000 1.342 183 S CA -0.491 57.713 58.200 0.007 0.000 1.005 183 S CB 0.177 63.382 63.200 0.009 0.000 0.909 183 S HN 0.510 nan 8.310 nan 0.000 0.555 184 I N 0.832 121.407 120.570 0.008 0.000 2.163 184 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 184 I C 2.597 178.741 176.117 0.044 0.000 1.085 184 I CA 1.557 62.864 61.300 0.013 0.000 1.347 184 I CB -0.428 37.567 38.000 -0.008 0.000 1.044 184 I HN 0.673 nan 8.210 nan 0.000 0.408 185 E N 0.784 121.009 120.200 0.042 0.000 2.106 185 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 185 E C 2.285 178.943 176.600 0.095 0.000 0.984 185 E CA 1.394 57.843 56.400 0.082 0.000 0.806 185 E CB -0.259 29.472 29.700 0.051 0.000 0.750 185 E HN 0.509 nan 8.360 nan 0.000 0.458 186 A N 0.863 123.714 122.820 0.051 0.000 1.898 186 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 186 A C 2.604 180.205 177.584 0.028 0.000 1.181 186 A CA 1.226 53.282 52.037 0.032 0.000 0.620 186 A CB -0.608 18.402 19.000 0.017 0.000 0.819 186 A HN 0.128 nan 8.150 nan 0.000 0.442 187 V N -0.079 119.857 119.914 0.037 0.000 2.332 187 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 187 V C 2.512 178.633 176.094 0.045 0.000 1.055 187 V CA 2.574 64.891 62.300 0.029 0.000 1.038 187 V CB -1.068 30.769 31.823 0.024 0.000 0.651 187 V HN 0.880 nan 8.190 nan 0.000 0.450 188 H N 0.752 119.813 119.070 -0.015 0.000 2.319 188 H HA -0.227 4.328 4.556 -0.001 0.000 0.299 188 H C 2.187 177.508 175.328 -0.011 0.000 1.092 188 H CA 2.376 58.415 56.048 -0.015 0.000 1.302 188 H CB -0.120 29.634 29.762 -0.013 0.000 1.373 188 H HN 0.454 nan 8.280 nan 0.000 0.497 189 E N 0.254 120.349 120.200 -0.175 0.000 2.077 189 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 189 E C 1.736 178.234 176.600 -0.171 0.000 0.989 189 E CA 1.689 57.950 56.400 -0.232 0.000 0.800 189 E CB -0.349 29.305 29.700 -0.078 0.000 0.746 189 E HN 0.570 nan 8.360 nan 0.000 0.452 190 D N -0.006 120.338 120.400 -0.094 0.000 2.104 190 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 190 D C 2.049 178.302 176.300 -0.078 0.000 0.994 190 D CA 1.282 55.244 54.000 -0.063 0.000 0.830 190 D CB -0.248 40.534 40.800 -0.029 0.000 0.959 190 D HN 0.317 nan 8.370 nan 0.000 0.452 191 I N 0.363 120.878 120.570 -0.091 0.000 2.252 191 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 191 I C 2.629 178.676 176.117 -0.116 0.000 1.102 191 I CA 0.749 62.002 61.300 -0.079 0.000 1.385 191 I CB -0.132 37.844 38.000 -0.040 0.000 1.064 191 I HN -0.065 nan 8.210 nan 0.000 0.414 192 R N 0.687 121.054 120.500 -0.220 0.000 2.073 192 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 192 R C 2.291 178.513 176.300 -0.129 0.000 1.134 192 R CA 1.586 57.554 56.100 -0.220 0.000 0.952 192 R CB -0.145 29.913 30.300 -0.404 0.000 0.850 192 R HN 0.159 nan 8.270 nan 0.000 0.433 193 V N 1.294 121.138 119.914 -0.117 0.000 2.358 193 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 193 V C 2.335 178.396 176.094 -0.054 0.000 1.047 193 V CA 1.515 63.774 62.300 -0.069 0.000 1.035 193 V CB -0.326 31.462 31.823 -0.058 0.000 0.658 193 V HN 0.338 nan 8.190 nan 0.000 0.452 194 L N -0.332 120.857 121.223 -0.056 0.000 2.083 194 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 194 L C 2.615 179.451 176.870 -0.056 0.000 1.083 194 L CA 1.641 56.454 54.840 -0.044 0.000 0.752 194 L CB -0.606 41.432 42.059 -0.035 0.000 0.899 194 L HN 0.308 nan 8.230 nan 0.000 0.433 195 S N -0.672 114.984 115.700 -0.073 0.000 2.355 195 S HA -0.155 4.315 4.470 -0.001 0.000 0.222 195 S C 1.841 176.376 174.600 -0.108 0.000 1.031 195 S CA 0.993 59.136 58.200 -0.094 0.000 0.993 195 S CB -0.185 62.953 63.200 -0.103 0.000 0.859 195 S HN 0.395 nan 8.310 nan 0.000 0.453 196 E N 0.958 121.105 120.200 -0.088 0.000 2.097 196 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 196 E C 1.787 178.367 176.600 -0.033 0.000 1.000 196 E CA 1.338 57.704 56.400 -0.057 0.000 0.804 196 E CB -0.382 29.324 29.700 0.010 0.000 0.740 196 E HN 0.484 nan 8.360 nan 0.000 0.454 197 D N 0.278 120.659 120.400 -0.032 0.000 2.117 197 D HA -0.109 4.530 4.640 -0.001 0.000 0.197 197 D C 1.882 178.164 176.300 -0.030 0.000 0.987 197 D CA 1.597 55.585 54.000 -0.021 0.000 0.829 197 D CB -0.028 40.761 40.800 -0.020 0.000 0.961 197 D HN 0.129 nan 8.370 nan 0.000 0.460 198 A N 0.024 122.816 122.820 -0.048 0.000 1.930 198 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 198 A C 2.404 179.953 177.584 -0.058 0.000 1.175 198 A CA 1.055 53.059 52.037 -0.055 0.000 0.627 198 A CB -0.772 18.185 19.000 -0.071 0.000 0.815 198 A HN 0.373 nan 8.150 nan 0.000 0.443 199 I N -0.235 120.288 120.570 -0.078 0.000 2.286 199 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 199 I C 2.890 178.994 176.117 -0.022 0.000 1.115 199 I CA 1.079 62.331 61.300 -0.081 0.000 1.392 199 I CB -0.213 37.685 38.000 -0.171 0.000 1.065 199 I HN 0.361 nan 8.210 nan 0.000 0.418 200 A N 0.311 123.129 122.820 -0.004 0.000 1.968 200 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 200 A C 2.410 179.996 177.584 0.003 0.000 1.169 200 A CA 2.124 54.171 52.037 0.017 0.000 0.638 200 A CB -0.918 18.096 19.000 0.023 0.000 0.812 200 A HN 0.510 nan 8.150 nan 0.000 0.446 201 T N -3.403 111.146 114.554 -0.008 0.000 3.035 201 T HA 0.310 4.659 4.350 -0.001 0.000 0.259 201 T C 1.892 176.584 174.700 -0.013 0.000 1.078 201 T CA 1.186 63.281 62.100 -0.009 0.000 1.132 201 T CB -0.281 68.580 68.868 -0.012 0.000 0.900 201 T HN 0.450 nan 8.240 nan 0.000 0.480 202 A N 2.420 125.227 122.820 -0.022 0.000 1.972 202 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 202 A C 2.606 180.181 177.584 -0.015 0.000 1.169 202 A CA 2.142 54.164 52.037 -0.025 0.000 0.635 202 A CB -1.639 17.337 19.000 -0.039 0.000 0.810 202 A HN 0.755 nan 8.150 nan 0.000 0.446 203 T N -2.336 112.214 114.554 -0.008 0.000 3.139 203 T HA -0.043 4.307 4.350 -0.001 0.000 0.267 203 T C 1.104 175.803 174.700 -0.001 0.000 1.164 203 T CA 1.498 63.597 62.100 -0.002 0.000 1.075 203 T CB -0.305 68.566 68.868 0.006 0.000 0.904 203 T HN 0.671 nan 8.240 nan 0.000 0.540 204 E N 0.752 120.950 120.200 -0.003 0.000 2.244 204 E HA 0.119 4.469 4.350 -0.001 0.000 0.196 204 E C 0.638 177.238 176.600 -0.001 0.000 0.939 204 E CA 0.215 56.614 56.400 -0.001 0.000 0.884 204 E CB 0.388 30.088 29.700 -0.000 0.000 0.850 204 E HN 0.700 nan 8.360 nan 0.000 0.481 205 K N 1.669 122.067 120.400 -0.004 0.000 2.208 205 K HA 0.470 4.790 4.320 -0.001 0.000 0.247 205 K C -2.850 173.748 176.600 -0.004 0.000 0.953 205 K CA -2.267 54.019 56.287 -0.002 0.000 0.837 205 K CB 1.320 33.819 32.500 -0.002 0.000 1.131 205 K HN -0.294 nan 8.250 nan 0.000 0.431 206 P HA -0.046 nan 4.420 nan 0.000 0.270 206 P C -0.386 176.910 177.300 -0.006 0.000 1.223 206 P CA -0.641 62.458 63.100 -0.001 0.000 0.785 206 P CB 0.287 31.990 31.700 0.005 0.000 0.923 207 L N 1.506 122.723 121.223 -0.009 0.000 2.540 207 L HA 0.303 4.642 4.340 -0.001 0.000 0.276 207 L C 0.766 177.630 176.870 -0.011 0.000 1.212 207 L CA 0.710 55.540 54.840 -0.017 0.000 0.893 207 L CB -0.606 41.443 42.059 -0.017 0.000 1.138 207 L HN 0.513 nan 8.230 nan 0.000 0.491 208 G N 4.043 112.832 108.800 -0.018 0.000 2.557 208 G HA2 0.408 4.367 3.960 -0.001 0.000 0.292 208 G HA3 0.408 4.367 3.960 -0.001 0.000 0.292 208 G C -0.937 173.955 174.900 -0.013 0.000 1.237 208 G CA -0.591 44.504 45.100 -0.009 0.000 0.978 208 G HN 0.718 nan 8.290 nan 0.000 0.498 209 E N -0.752 119.449 120.200 0.002 0.000 2.187 209 E HA 0.278 4.627 4.350 -0.001 0.000 0.268 209 E C -0.892 175.700 176.600 -0.013 0.000 0.896 209 E CA -0.789 55.614 56.400 0.005 0.000 0.766 209 E CB 2.458 32.188 29.700 0.050 0.000 1.142 209 E HN 0.251 nan 8.360 nan 0.000 0.408 210 L N 4.009 125.178 121.223 -0.090 0.000 2.455 210 L HA 0.035 4.375 4.340 -0.001 0.000 0.272 210 L C -0.385 176.497 176.870 0.021 0.000 1.174 210 L CA 0.423 55.139 54.840 -0.206 0.000 0.869 210 L CB -0.220 41.546 42.059 -0.487 0.000 1.130 210 L HN 0.711 nan 8.230 nan 0.000 0.474 211 W N 4.299 125.637 121.300 0.064 0.000 4.849 211 W HA -0.271 4.389 4.660 -0.000 0.000 0.358 211 W C 0.410 176.963 176.519 0.055 0.000 1.331 211 W CA 0.901 58.286 57.345 0.066 0.000 0.844 211 W CB -1.874 27.618 29.460 0.053 0.000 2.434 211 W HN 0.738 nan 8.180 nan 0.000 1.458 212 K N 0.000 120.536 120.400 0.227 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.379 56.287 0.153 0.000 0.838 212 K CB 0.000 32.579 32.500 0.132 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543