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 3mqt_1_S DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXXE NTVIVKVTDE NGVYGLGEAD GPPECMKAFS DATA SEQUENCE EIENEHKWLN NIKEAVIGRD PLEFRANYNR MYDTTKWIGM RGLGLFAISG DATA SEQUENCE IDMALYDLAG KQLGVPAYKL MGGAQKAQLT PYFTLYPSVA ADATLSEIVE DATA SEQUENCE AYKPLIAKAK ERGAKAVKVC IIPNDKVSDK EIVAYLRELR EVIGWDMDMM DATA SEQUENCE VDCLYRWTDW QKARWTFRQL EDIDLYFIEA CLQHDDLIGH QKLAAAINTR DATA SEQUENCE LCGAEMSTTR FEAQEWLEKT GISVVQSDYN RCGGVTELLR IMDICEHHNA DATA SEQUENCE QLMPHNWKTG ITAAAARHFG IVCHISEYVE YLHPDFWNGT LTQQLTLNEP DATA SEQUENCE KIIDGAIEVS DKPGLGIELN IEFVEQVTGH KF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.572 177.584 -0.020 0.000 1.274 5 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 5 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 6 N N 0.487 119.177 118.700 -0.016 0.000 2.495 6 N HA 0.555 5.294 4.740 -0.000 0.000 0.280 6 N C -0.112 175.394 175.510 -0.007 0.000 1.168 6 N CA -0.337 52.704 53.050 -0.016 0.000 0.978 6 N CB 0.808 39.286 38.487 -0.015 0.000 1.191 6 N HN 0.643 nan 8.380 nan 0.000 0.497 7 I N 1.063 121.631 120.570 -0.004 0.000 2.588 7 I HA -0.028 4.141 4.170 -0.000 0.000 0.283 7 I C 1.328 177.450 176.117 0.008 0.000 1.119 7 I CA -0.111 61.195 61.300 0.009 0.000 1.419 7 I CB 0.781 38.790 38.000 0.016 0.000 1.394 7 I HN 0.218 nan 8.210 nan 0.000 0.562 8 V N 4.057 123.978 119.914 0.012 0.000 3.048 8 V HA 0.066 4.186 4.120 -0.000 0.000 0.241 8 V C 0.499 176.598 176.094 0.008 0.000 1.129 8 V CA 0.934 63.238 62.300 0.007 0.000 1.128 8 V CB 0.780 32.606 31.823 0.005 0.000 0.849 8 V HN 0.907 nan 8.190 nan 0.000 0.475 9 S N -1.240 114.469 115.700 0.016 0.000 2.570 9 S HA 0.766 5.235 4.470 -0.000 0.000 0.270 9 S C -1.355 173.270 174.600 0.041 0.000 1.149 9 S CA -0.600 57.610 58.200 0.018 0.000 0.837 9 S CB 2.378 65.578 63.200 0.000 0.000 1.124 9 S HN -0.092 nan 8.310 nan 0.000 0.465 10 V N 1.125 121.075 119.914 0.059 0.000 2.638 10 V HA 0.653 4.772 4.120 -0.000 0.000 0.306 10 V C -0.757 175.425 176.094 0.148 0.000 1.052 10 V CA -0.420 61.951 62.300 0.118 0.000 0.885 10 V CB 1.689 33.611 31.823 0.166 0.000 0.999 10 V HN 1.010 nan 8.190 nan 0.000 0.424 11 E N 3.033 123.342 120.200 0.183 0.000 2.246 11 E HA 0.513 4.863 4.350 -0.000 0.000 0.266 11 E C -1.702 175.097 176.600 0.332 0.000 0.880 11 E CA -0.483 56.030 56.400 0.189 0.000 0.762 11 E CB 1.936 31.660 29.700 0.040 0.000 1.180 11 E HN 0.600 nan 8.360 nan 0.000 0.416 12 F N 4.475 124.447 119.950 0.036 0.000 2.371 12 F HA 0.396 4.922 4.527 -0.000 0.000 0.363 12 F C 0.140 175.970 175.800 0.051 0.000 1.122 12 F CA -0.752 57.283 58.000 0.059 0.000 1.129 12 F CB 0.728 39.777 39.000 0.082 0.000 1.173 12 F HN 0.273 nan 8.300 nan 0.000 0.489 13 I N 6.446 127.113 120.570 0.163 0.000 2.337 13 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 13 I C -2.361 173.818 176.117 0.104 0.000 1.041 13 I CA -2.233 59.139 61.300 0.121 0.000 1.199 13 I CB 0.905 38.972 38.000 0.111 0.000 1.370 13 I HN 0.262 nan 8.210 nan 0.000 0.470 14 P HA 0.048 nan 4.420 nan 0.000 0.267 14 P C -0.664 176.670 177.300 0.057 0.000 1.209 14 P CA 0.006 63.158 63.100 0.087 0.000 0.763 14 P CB 0.631 32.381 31.700 0.083 0.000 0.816 15 V N 5.337 125.282 119.914 0.052 0.000 2.334 15 V HA 0.365 4.484 4.120 -0.000 0.000 0.281 15 V C 0.063 176.180 176.094 0.039 0.000 1.016 15 V CA -0.270 62.049 62.300 0.033 0.000 0.832 15 V CB 0.952 32.804 31.823 0.047 0.000 0.999 15 V HN 0.522 nan 8.190 nan 0.000 0.439 16 N N 3.380 122.092 118.700 0.020 0.000 2.295 16 N HA 0.653 5.393 4.740 -0.000 0.000 0.293 16 N C -1.502 174.020 175.510 0.020 0.000 1.040 16 N CA -0.178 52.891 53.050 0.032 0.000 0.840 16 N CB 2.597 41.104 38.487 0.033 0.000 1.468 16 N HN 0.348 nan 8.380 nan 0.000 0.478 17 V N 1.595 121.535 119.914 0.045 0.000 2.638 17 V HA 0.752 4.872 4.120 -0.000 0.000 0.306 17 V C 0.076 176.201 176.094 0.051 0.000 1.052 17 V CA -0.744 61.586 62.300 0.049 0.000 0.885 17 V CB 1.473 33.355 31.823 0.098 0.000 0.999 17 V HN 0.810 nan 8.190 nan 0.000 0.424 25 N N 0.912 119.672 118.700 0.099 0.000 3.348 25 N HA 0.688 5.428 4.740 -0.000 0.000 0.233 25 N C -1.480 174.071 175.510 0.067 0.000 1.440 25 N CA -0.447 52.652 53.050 0.081 0.000 0.887 25 N CB 1.994 40.526 38.487 0.075 0.000 1.410 25 N HN 0.190 nan 8.380 nan 0.000 0.502 26 T N -1.199 113.390 114.554 0.059 0.000 2.733 26 T HA 0.562 4.912 4.350 -0.000 0.000 0.312 26 T C -2.092 172.637 174.700 0.049 0.000 1.590 26 T CA -0.551 61.576 62.100 0.044 0.000 1.005 26 T CB 1.054 69.937 68.868 0.025 0.000 1.528 26 T HN 0.500 nan 8.240 nan 0.000 0.496 27 V N 3.297 123.232 119.914 0.035 0.000 2.357 27 V HA 0.530 4.650 4.120 -0.000 0.000 0.284 27 V C 0.138 176.211 176.094 -0.035 0.000 1.018 27 V CA -0.764 61.554 62.300 0.030 0.000 0.841 27 V CB 1.093 32.954 31.823 0.063 0.000 0.991 27 V HN 0.718 nan 8.190 nan 0.000 0.437 28 I N 4.760 125.326 120.570 -0.007 0.000 2.441 28 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 28 I C -0.258 175.799 176.117 -0.100 0.000 1.049 28 I CA -0.269 61.022 61.300 -0.015 0.000 1.381 28 I CB 1.525 39.571 38.000 0.076 0.000 1.409 28 I HN 0.292 nan 8.210 nan 0.000 0.523 29 V N 7.345 127.164 119.914 -0.158 0.000 2.357 29 V HA 0.288 4.408 4.120 -0.000 0.000 0.284 29 V C 0.034 176.097 176.094 -0.051 0.000 1.018 29 V CA -0.677 61.475 62.300 -0.248 0.000 0.841 29 V CB 1.383 32.956 31.823 -0.417 0.000 0.991 29 V HN 0.608 nan 8.190 nan 0.000 0.437 30 K N 4.308 124.698 120.400 -0.016 0.000 2.307 30 K HA 0.706 5.026 4.320 -0.000 0.000 0.263 30 K C -1.503 175.118 176.600 0.035 0.000 0.973 30 K CA -0.455 55.829 56.287 -0.004 0.000 0.846 30 K CB 1.808 34.211 32.500 -0.162 0.000 1.100 30 K HN 0.489 nan 8.250 nan 0.000 0.438 31 V N 3.665 123.633 119.914 0.090 0.000 2.378 31 V HA 0.325 4.445 4.120 -0.000 0.000 0.288 31 V C -0.525 175.637 176.094 0.113 0.000 1.016 31 V CA -0.735 61.621 62.300 0.093 0.000 0.840 31 V CB 1.647 33.530 31.823 0.100 0.000 0.994 31 V HN 0.805 nan 8.190 nan 0.000 0.431 32 T N 3.787 118.388 114.554 0.078 0.000 2.797 32 T HA 0.495 4.844 4.350 -0.000 0.000 0.279 32 T C -0.345 174.387 174.700 0.052 0.000 0.991 32 T CA -0.648 61.504 62.100 0.087 0.000 0.979 32 T CB 1.624 70.520 68.868 0.048 0.000 0.943 32 T HN 0.864 nan 8.240 nan 0.000 0.444 33 D N 1.365 121.794 120.400 0.048 0.000 2.511 33 D HA 0.204 4.844 4.640 -0.000 0.000 0.276 33 D C 1.078 177.389 176.300 0.018 0.000 1.220 33 D CA -0.694 53.320 54.000 0.024 0.000 1.077 33 D CB 0.517 41.324 40.800 0.013 0.000 1.126 33 D HN 0.477 nan 8.370 nan 0.000 0.583 34 E N -1.019 119.186 120.200 0.008 0.000 2.085 34 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 34 E C 1.196 177.801 176.600 0.009 0.000 0.994 34 E CA 1.067 57.471 56.400 0.005 0.000 0.801 34 E CB -0.101 29.599 29.700 -0.000 0.000 0.743 34 E HN 0.354 nan 8.360 nan 0.000 0.453 35 N N -0.670 118.036 118.700 0.010 0.000 2.461 35 N HA -0.004 4.735 4.740 -0.000 0.000 0.188 35 N C 0.975 176.498 175.510 0.022 0.000 1.134 35 N CA 0.970 54.027 53.050 0.011 0.000 0.878 35 N CB 1.171 39.661 38.487 0.006 0.000 0.972 35 N HN 0.314 nan 8.380 nan 0.000 0.456 36 G N -0.209 108.611 108.800 0.033 0.000 2.195 36 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.246 36 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.246 36 G C 0.087 175.045 174.900 0.096 0.000 0.984 36 G CA 0.138 45.273 45.100 0.057 0.000 0.633 36 G HN 0.193 nan 8.290 nan 0.000 0.525 37 V N 1.701 121.647 119.914 0.054 0.000 2.655 37 V HA 0.516 4.636 4.120 -0.000 0.000 0.300 37 V C 0.414 176.553 176.094 0.074 0.000 1.044 37 V CA 0.479 62.787 62.300 0.014 0.000 1.095 37 V CB 0.170 31.975 31.823 -0.030 0.000 0.952 37 V HN 0.667 nan 8.190 nan 0.000 0.485 38 Y N 2.140 122.446 120.300 0.009 0.000 2.602 38 Y HA 0.938 5.488 4.550 -0.001 0.000 0.342 38 Y C 0.106 176.024 175.900 0.030 0.000 1.029 38 Y CA -1.132 56.972 58.100 0.007 0.000 1.080 38 Y CB 1.838 40.286 38.460 -0.020 0.000 1.284 38 Y HN 0.698 nan 8.280 nan 0.000 0.485 39 G N 1.638 110.572 108.800 0.223 0.000 2.498 39 G HA2 0.672 4.632 3.960 -0.000 0.000 0.312 39 G HA3 0.672 4.632 3.960 -0.000 0.000 0.312 39 G C -1.994 173.060 174.900 0.257 0.000 1.230 39 G CA -1.223 43.976 45.100 0.165 0.000 0.968 39 G HN 0.753 nan 8.290 nan 0.000 0.481 40 L N 0.455 121.801 121.223 0.204 0.000 2.362 40 L HA 0.837 5.177 4.340 -0.000 0.000 0.271 40 L C 0.651 177.579 176.870 0.097 0.000 1.002 40 L CA -0.655 54.291 54.840 0.177 0.000 0.818 40 L CB 2.341 44.528 42.059 0.214 0.000 1.298 40 L HN 0.780 nan 8.230 nan 0.000 0.420 41 G N 1.111 109.942 108.800 0.051 0.000 2.921 41 G HA2 0.738 4.698 3.960 -0.000 0.000 0.291 41 G HA3 0.738 4.698 3.960 -0.000 0.000 0.291 41 G C -1.851 173.030 174.900 -0.032 0.000 1.370 41 G CA -0.388 44.721 45.100 0.014 0.000 0.847 41 G HN 0.618 nan 8.290 nan 0.000 0.532 42 E N -1.512 118.661 120.200 -0.046 0.000 2.356 42 E HA 0.668 5.017 4.350 -0.000 0.000 0.275 42 E C -0.989 175.575 176.600 -0.060 0.000 0.904 42 E CA -1.176 55.182 56.400 -0.071 0.000 0.757 42 E CB 2.258 31.931 29.700 -0.046 0.000 1.232 42 E HN 0.804 nan 8.360 nan 0.000 0.442 43 A N 2.171 124.946 122.820 -0.075 0.000 2.337 43 A HA 0.441 4.761 4.320 -0.000 0.000 0.329 43 A C -0.657 176.933 177.584 0.010 0.000 1.146 43 A CA -0.723 51.313 52.037 -0.001 0.000 0.800 43 A CB 1.395 20.413 19.000 0.031 0.000 1.220 43 A HN 0.707 nan 8.150 nan 0.000 0.472 44 D N 0.276 120.642 120.400 -0.056 0.000 2.363 44 D HA 0.521 5.161 4.640 -0.000 0.000 0.240 44 D C 0.678 176.994 176.300 0.026 0.000 1.236 44 D CA 1.740 55.637 54.000 -0.172 0.000 0.927 44 D CB 0.933 41.378 40.800 -0.591 0.000 1.150 44 D HN 1.391 nan 8.370 nan 0.000 0.458 45 G N 0.466 109.293 108.800 0.046 0.000 2.459 45 G HA2 0.020 3.980 3.960 -0.000 0.000 0.685 45 G HA3 0.020 3.980 3.960 -0.000 0.000 0.685 45 G C -2.902 172.080 174.900 0.137 0.000 1.303 45 G CA -1.024 44.204 45.100 0.214 0.000 0.907 45 G HN 0.468 nan 8.290 nan 0.000 0.632 46 P HA 0.300 nan 4.420 nan 0.000 0.271 46 P C -1.949 175.418 177.300 0.112 0.000 1.226 46 P CA -1.153 62.008 63.100 0.101 0.000 0.765 46 P CB 0.846 32.598 31.700 0.087 0.000 0.835 47 P HA -0.123 nan 4.420 nan 0.000 0.217 47 P C 1.292 178.667 177.300 0.126 0.000 1.151 47 P CA 1.373 64.544 63.100 0.119 0.000 0.828 47 P CB 0.086 31.843 31.700 0.096 0.000 0.788 48 E N -0.850 119.408 120.200 0.097 0.000 2.106 48 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 48 E C 2.151 178.806 176.600 0.093 0.000 0.984 48 E CA 0.868 57.320 56.400 0.086 0.000 0.806 48 E CB -1.366 28.372 29.700 0.064 0.000 0.750 48 E HN 0.242 nan 8.360 nan 0.000 0.458 49 C N 0.971 120.329 119.300 0.096 0.000 2.432 49 C HA -0.128 4.331 4.460 -0.000 0.000 0.277 49 C C 2.607 177.679 174.990 0.136 0.000 1.249 49 C CA 0.684 59.762 59.018 0.100 0.000 1.725 49 C CB -0.748 27.044 27.740 0.087 0.000 2.028 49 C HN 0.307 nan 8.230 nan 0.000 0.477 50 M N 1.002 120.701 119.600 0.164 0.000 2.108 50 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 50 M C 2.108 178.538 176.300 0.217 0.000 1.066 50 M CA 1.734 57.172 55.300 0.231 0.000 1.107 50 M CB -1.663 31.128 32.600 0.319 0.000 1.356 50 M HN 0.532 nan 8.290 nan 0.000 0.406 51 K N 0.202 120.718 120.400 0.193 0.000 2.009 51 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 51 K C 2.011 178.616 176.600 0.007 0.000 1.049 51 K CA 1.823 58.176 56.287 0.110 0.000 0.929 51 K CB -0.153 32.420 32.500 0.122 0.000 0.714 51 K HN 0.238 nan 8.250 nan 0.000 0.440 52 A N 0.707 123.553 122.820 0.043 0.000 1.917 52 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 52 A C 2.057 179.636 177.584 -0.009 0.000 1.182 52 A CA 1.743 53.788 52.037 0.015 0.000 0.633 52 A CB -0.984 18.040 19.000 0.040 0.000 0.819 52 A HN 0.549 nan 8.150 nan 0.000 0.448 53 F N 2.009 121.898 119.950 -0.102 0.000 2.126 53 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 53 F C 2.732 178.395 175.800 -0.229 0.000 1.096 53 F CA 2.231 60.153 58.000 -0.130 0.000 1.255 53 F CB -0.251 38.692 39.000 -0.094 0.000 0.997 53 F HN 0.327 nan 8.300 nan 0.000 0.479 54 S N -1.037 114.509 115.700 -0.256 0.000 2.507 54 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 54 S C 1.289 175.688 174.600 -0.335 0.000 0.988 54 S CA 1.260 59.148 58.200 -0.520 0.000 0.944 54 S CB -0.510 61.979 63.200 -1.185 0.000 0.762 54 S HN 0.662 nan 8.310 nan 0.000 0.526 55 E N 0.885 120.940 120.200 -0.241 0.000 2.603 55 E HA 0.324 4.673 4.350 -0.000 0.000 0.211 55 E C 0.482 176.989 176.600 -0.156 0.000 0.995 55 E CA -0.366 55.936 56.400 -0.164 0.000 0.990 55 E CB 0.414 30.052 29.700 -0.103 0.000 1.036 55 E HN 0.783 nan 8.360 nan 0.000 0.475 56 I N -0.890 119.551 120.570 -0.216 0.000 3.246 56 I HA 0.145 4.315 4.170 -0.000 0.000 0.280 56 I C 0.387 176.406 176.117 -0.163 0.000 1.239 56 I CA -0.453 60.730 61.300 -0.194 0.000 1.336 56 I CB 0.608 38.441 38.000 -0.277 0.000 1.383 56 I HN -0.237 nan 8.210 nan 0.000 0.617 57 E N 2.643 122.765 120.200 -0.131 0.000 2.313 57 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 57 E C -0.695 175.825 176.600 -0.134 0.000 1.038 57 E CA -0.457 55.875 56.400 -0.113 0.000 0.863 57 E CB 0.588 30.238 29.700 -0.083 0.000 1.060 57 E HN 0.547 nan 8.360 nan 0.000 0.402 58 N N 2.659 121.283 118.700 -0.127 0.000 2.407 58 N HA -0.044 4.696 4.740 -0.000 0.000 0.250 58 N C 0.223 175.651 175.510 -0.135 0.000 1.236 58 N CA 0.578 53.543 53.050 -0.142 0.000 0.879 58 N CB 0.695 39.109 38.487 -0.121 0.000 1.088 58 N HN 0.585 nan 8.380 nan 0.000 0.450 59 E N 0.107 120.197 120.200 -0.183 0.000 2.564 59 E HA 0.036 4.386 4.350 -0.000 0.000 0.203 59 E C -0.382 176.169 176.600 -0.082 0.000 0.867 59 E CA 0.172 56.491 56.400 -0.135 0.000 1.250 59 E CB 0.532 30.156 29.700 -0.127 0.000 1.215 59 E HN 0.834 nan 8.360 nan 0.000 0.566 60 H N -1.833 117.149 119.070 -0.148 0.000 2.883 60 H HA 0.340 4.896 4.556 -0.000 0.000 0.277 60 H C 0.287 175.469 175.328 -0.245 0.000 1.451 60 H CA -0.709 55.225 56.048 -0.190 0.000 1.157 60 H CB 0.952 30.592 29.762 -0.203 0.000 1.851 60 H HN -0.172 nan 8.280 nan 0.000 0.566 61 K N -0.549 119.737 120.400 -0.189 0.000 2.127 61 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 61 K C -0.050 176.185 176.600 -0.609 0.000 1.047 61 K CA 2.167 58.102 56.287 -0.588 0.000 0.927 61 K CB -0.007 31.804 32.500 -1.148 0.000 0.716 61 K HN 0.630 nan 8.250 nan 0.000 0.450 62 W N 0.426 121.802 121.300 0.127 0.000 3.102 62 W HA 0.275 4.935 4.660 -0.000 0.000 0.401 62 W C -0.347 176.117 176.519 -0.092 0.000 1.070 62 W CA -0.433 56.961 57.345 0.082 0.000 1.921 62 W CB 0.088 29.703 29.460 0.258 0.000 1.118 62 W HN 0.013 nan 8.180 nan 0.000 0.647 63 L N 2.581 123.608 121.223 -0.326 0.000 2.489 63 L HA 0.335 4.675 4.340 -0.000 0.000 0.257 63 L C -0.709 175.968 176.870 -0.322 0.000 1.215 63 L CA 0.120 54.727 54.840 -0.387 0.000 0.915 63 L CB 0.049 41.655 42.059 -0.755 0.000 1.146 63 L HN -0.206 nan 8.230 nan 0.000 0.494 64 N N 1.261 119.839 118.700 -0.203 0.000 2.457 64 N HA 0.277 5.016 4.740 -0.000 0.000 0.290 64 N C -0.846 174.548 175.510 -0.194 0.000 1.232 64 N CA -0.779 52.161 53.050 -0.182 0.000 0.852 64 N CB 1.601 40.004 38.487 -0.140 0.000 1.313 64 N HN 0.415 nan 8.380 nan 0.000 0.522 65 N N 1.646 120.237 118.700 -0.182 0.000 2.452 65 N HA -0.023 4.717 4.740 -0.000 0.000 0.266 65 N C 1.107 176.524 175.510 -0.154 0.000 1.209 65 N CA 0.013 52.941 53.050 -0.203 0.000 0.929 65 N CB 0.663 39.053 38.487 -0.162 0.000 1.063 65 N HN 0.615 nan 8.380 nan 0.000 0.472 66 I N 4.442 124.908 120.570 -0.174 0.000 2.315 66 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 66 I C 1.670 177.780 176.117 -0.011 0.000 1.125 66 I CA 1.519 62.786 61.300 -0.055 0.000 1.392 66 I CB 0.158 38.180 38.000 0.037 0.000 1.065 66 I HN 0.595 nan 8.210 nan 0.000 0.424 67 K N 0.402 120.781 120.400 -0.034 0.000 2.283 67 K HA -0.151 4.168 4.320 -0.000 0.000 0.202 67 K C 1.660 178.260 176.600 0.000 0.000 1.048 67 K CA 1.200 57.493 56.287 0.009 0.000 0.948 67 K CB -0.129 32.370 32.500 -0.001 0.000 0.742 67 K HN 0.472 nan 8.250 nan 0.000 0.458 68 E N 0.411 120.595 120.200 -0.027 0.000 2.478 68 E HA -0.075 4.275 4.350 -0.000 0.000 0.198 68 E C 1.533 178.124 176.600 -0.014 0.000 1.046 68 E CA 0.356 56.739 56.400 -0.028 0.000 0.870 68 E CB 0.113 29.783 29.700 -0.050 0.000 0.818 68 E HN 0.325 nan 8.360 nan 0.000 0.527 69 A N 0.637 123.458 122.820 0.001 0.000 2.123 69 A HA -0.015 4.304 4.320 -0.000 0.000 0.214 69 A C 2.133 179.733 177.584 0.027 0.000 1.152 69 A CA 0.717 52.764 52.037 0.016 0.000 0.728 69 A CB 0.130 19.148 19.000 0.030 0.000 0.814 69 A HN 0.214 nan 8.150 nan 0.000 0.464 70 V N -3.985 115.947 119.914 0.031 0.000 3.539 70 V HA 0.337 4.456 4.120 -0.000 0.000 0.262 70 V C 0.526 176.632 176.094 0.021 0.000 1.381 70 V CA -0.633 61.687 62.300 0.034 0.000 1.060 70 V CB -0.553 31.305 31.823 0.059 0.000 0.842 70 V HN 0.162 nan 8.190 nan 0.000 0.445 71 I N 3.486 124.066 120.570 0.017 0.000 2.828 71 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 71 I C 1.625 177.742 176.117 -0.000 0.000 1.206 71 I CA 2.005 63.310 61.300 0.008 0.000 1.420 71 I CB -0.482 37.518 38.000 0.000 0.000 1.368 71 I HN 0.655 nan 8.210 nan 0.000 0.556 72 G N 6.080 114.878 108.800 -0.002 0.000 2.176 72 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 72 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 72 G C 0.481 175.374 174.900 -0.012 0.000 0.979 72 G CA -0.357 44.738 45.100 -0.008 0.000 0.641 72 G HN 0.517 nan 8.290 nan 0.000 0.530 73 R N 0.328 120.821 120.500 -0.012 0.000 2.691 73 R HA 0.562 4.902 4.340 -0.000 0.000 0.259 73 R C -0.890 175.387 176.300 -0.037 0.000 1.048 73 R CA -0.879 55.208 56.100 -0.022 0.000 1.086 73 R CB 0.525 30.816 30.300 -0.016 0.000 1.166 73 R HN 0.213 nan 8.270 nan 0.000 0.526 74 D N 1.912 122.276 120.400 -0.060 0.000 2.280 74 D HA 0.164 4.804 4.640 -0.000 0.000 0.243 74 D C -1.539 174.674 176.300 -0.145 0.000 1.129 74 D CA -2.261 51.685 54.000 -0.089 0.000 0.848 74 D CB 1.263 42.007 40.800 -0.094 0.000 1.107 74 D HN 0.078 nan 8.370 nan 0.000 0.471 75 P HA -0.101 nan 4.420 nan 0.000 0.228 75 P C 1.684 178.709 177.300 -0.458 0.000 1.151 75 P CA 0.265 63.255 63.100 -0.183 0.000 0.770 75 P CB 0.449 32.099 31.700 -0.082 0.000 0.786 76 L N 0.029 120.966 121.223 -0.477 0.000 2.275 76 L HA -0.036 4.303 4.340 -0.000 0.000 0.215 76 L C 0.856 177.091 176.870 -1.058 0.000 1.119 76 L CA 1.196 55.575 54.840 -0.768 0.000 0.790 76 L CB -0.361 41.484 42.059 -0.357 0.000 0.919 76 L HN 0.005 nan 8.230 nan 0.000 0.443 77 E N 0.244 120.073 120.200 -0.619 0.000 2.110 77 E HA -0.022 4.328 4.350 -0.000 0.000 0.300 77 E C 0.719 177.145 176.600 -0.289 0.000 1.278 77 E CA -0.361 55.817 56.400 -0.370 0.000 1.365 77 E CB 0.099 29.699 29.700 -0.166 0.000 1.283 77 E HN 0.258 nan 8.360 nan 0.000 0.490 78 F N 0.749 120.674 119.950 -0.041 0.000 2.065 78 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 78 F C 2.341 178.196 175.800 0.091 0.000 1.112 78 F CA 1.287 59.274 58.000 -0.022 0.000 1.212 78 F CB -0.489 38.474 39.000 -0.061 0.000 0.975 78 F HN 0.210 nan 8.300 nan 0.000 0.476 79 R N 0.079 120.731 120.500 0.254 0.000 2.073 79 R HA -0.093 4.246 4.340 -0.000 0.000 0.234 79 R C 2.460 178.881 176.300 0.200 0.000 1.134 79 R CA 1.294 57.517 56.100 0.205 0.000 0.952 79 R CB -0.900 29.485 30.300 0.141 0.000 0.850 79 R HN 0.320 nan 8.270 nan 0.000 0.433 80 A N 1.284 124.180 122.820 0.128 0.000 1.898 80 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 80 A C 1.724 179.381 177.584 0.122 0.000 1.181 80 A CA 1.599 53.699 52.037 0.105 0.000 0.620 80 A CB -0.635 18.395 19.000 0.050 0.000 0.819 80 A HN 0.410 nan 8.150 nan 0.000 0.442 81 N N -1.993 116.778 118.700 0.117 0.000 2.106 81 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 81 N C 1.776 177.396 175.510 0.183 0.000 1.029 81 N CA 1.473 54.595 53.050 0.121 0.000 0.848 81 N CB -0.324 38.216 38.487 0.088 0.000 1.007 81 N HN 0.623 nan 8.380 nan 0.000 0.423 82 Y N 2.431 122.819 120.300 0.147 0.000 2.070 82 Y HA -0.221 4.329 4.550 -0.000 0.000 0.280 82 Y C 1.977 177.989 175.900 0.187 0.000 1.148 82 Y CA 1.572 59.778 58.100 0.177 0.000 1.125 82 Y CB -0.243 38.321 38.460 0.172 0.000 0.975 82 Y HN 0.046 nan 8.280 nan 0.000 0.492 83 N N 0.312 119.233 118.700 0.369 0.000 2.192 83 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 83 N C 1.921 177.553 175.510 0.203 0.000 1.013 83 N CA 1.490 54.707 53.050 0.279 0.000 0.863 83 N CB -0.449 38.181 38.487 0.238 0.000 0.990 83 N HN 0.433 nan 8.380 nan 0.000 0.430 84 R N 0.230 120.819 120.500 0.148 0.000 2.062 84 R HA 0.138 4.478 4.340 -0.000 0.000 0.226 84 R C 2.222 178.576 176.300 0.090 0.000 1.125 84 R CA 0.629 56.796 56.100 0.111 0.000 0.966 84 R CB -0.048 30.299 30.300 0.079 0.000 0.861 84 R HN 0.150 nan 8.270 nan 0.000 0.433 85 M N -0.631 119.007 119.600 0.063 0.000 2.082 85 M HA -0.286 4.194 4.480 -0.000 0.000 0.258 85 M C 2.101 178.432 176.300 0.051 0.000 1.069 85 M CA 1.953 57.275 55.300 0.036 0.000 1.102 85 M CB -0.528 32.073 32.600 0.002 0.000 1.336 85 M HN 0.251 nan 8.290 nan 0.000 0.404 86 Y N 1.121 121.355 120.300 -0.109 0.000 2.184 86 Y HA -0.249 4.301 4.550 -0.001 0.000 0.290 86 Y C 2.043 177.995 175.900 0.086 0.000 1.129 86 Y CA 1.691 59.763 58.100 -0.047 0.000 1.144 86 Y CB -0.125 38.286 38.460 -0.082 0.000 0.995 86 Y HN 0.237 nan 8.280 nan 0.000 0.513 87 D N -0.585 120.018 120.400 0.338 0.000 2.097 87 D HA -0.179 4.460 4.640 -0.000 0.000 0.195 87 D C 2.167 178.609 176.300 0.236 0.000 0.989 87 D CA 2.320 56.510 54.000 0.317 0.000 0.827 87 D CB -0.835 40.137 40.800 0.287 0.000 0.966 87 D HN 0.519 nan 8.370 nan 0.000 0.456 88 T N -1.863 112.768 114.554 0.128 0.000 3.118 88 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 88 T C 1.485 176.211 174.700 0.044 0.000 1.139 88 T CA 1.259 63.391 62.100 0.054 0.000 1.085 88 T CB -0.280 68.586 68.868 -0.003 0.000 0.934 88 T HN 0.149 nan 8.240 nan 0.000 0.518 89 T N -2.345 112.241 114.554 0.053 0.000 3.132 89 T HA 0.401 4.751 4.350 -0.000 0.000 0.274 89 T C 1.365 176.096 174.700 0.051 0.000 1.011 89 T CA -0.610 61.513 62.100 0.039 0.000 0.899 89 T CB 0.090 68.982 68.868 0.041 0.000 1.089 89 T HN 0.214 nan 8.240 nan 0.000 0.543 90 K N 0.655 121.102 120.400 0.078 0.000 2.059 90 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 90 K C 1.780 178.433 176.600 0.089 0.000 1.050 90 K CA 1.966 58.252 56.287 -0.001 0.000 0.927 90 K CB -0.242 32.323 32.500 0.108 0.000 0.714 90 K HN 0.523 nan 8.250 nan 0.000 0.447 91 W N 1.900 123.247 121.300 0.078 0.000 2.325 91 W HA -0.209 4.450 4.660 -0.000 0.000 0.299 91 W C 1.538 178.079 176.519 0.037 0.000 1.215 91 W CA 1.793 59.191 57.345 0.088 0.000 1.244 91 W CB 0.051 29.650 29.460 0.231 0.000 1.140 91 W HN 0.134 nan 8.180 nan 0.000 0.523 92 I N -2.827 117.833 120.570 0.151 0.000 4.057 92 I HA 0.384 4.553 4.170 -0.000 0.000 0.334 92 I C 1.204 177.368 176.117 0.078 0.000 1.308 92 I CA 0.458 61.815 61.300 0.095 0.000 1.125 92 I CB -0.478 37.634 38.000 0.187 0.000 1.034 92 I HN -0.182 nan 8.210 nan 0.000 0.401 93 G N 0.658 109.465 108.800 0.012 0.000 3.392 93 G HA2 0.436 4.396 3.960 -0.000 0.000 0.188 93 G HA3 0.436 4.396 3.960 -0.000 0.000 0.188 93 G C 0.460 175.263 174.900 -0.162 0.000 1.485 93 G CA 0.109 45.173 45.100 -0.059 0.000 0.943 93 G HN 0.270 nan 8.290 nan 0.000 0.627 94 M N -2.786 116.644 119.600 -0.285 0.000 2.839 94 M HA -0.175 4.305 4.480 -0.000 0.000 0.159 94 M C -0.158 176.181 176.300 0.066 0.000 0.680 94 M CA 1.495 56.657 55.300 -0.229 0.000 0.608 94 M CB -0.475 32.011 32.600 -0.190 0.000 2.220 94 M HN 0.447 nan 8.290 nan 0.000 0.264 95 R N 0.075 120.570 120.500 -0.008 0.000 2.808 95 R HA 0.690 5.029 4.340 -0.000 0.000 0.272 95 R C 0.355 176.601 176.300 -0.088 0.000 0.995 95 R CA 0.151 56.267 56.100 0.027 0.000 0.917 95 R CB 1.080 31.400 30.300 0.033 0.000 1.217 95 R HN 0.851 nan 8.270 nan 0.000 0.471 96 G N 0.913 109.653 108.800 -0.099 0.000 2.512 96 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 96 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 96 G C 0.689 175.097 174.900 -0.819 0.000 1.199 96 G CA 0.174 45.098 45.100 -0.292 0.000 0.941 96 G HN 0.570 nan 8.290 nan 0.000 0.569 97 L N 1.232 121.865 121.223 -0.982 0.000 2.129 97 L HA 0.083 4.422 4.340 -0.000 0.000 0.212 97 L C 2.905 179.126 176.870 -1.082 0.000 1.087 97 L CA 2.973 56.964 54.840 -1.416 0.000 0.757 97 L CB -0.832 40.805 42.059 -0.703 0.000 0.896 97 L HN 1.032 nan 8.230 nan 0.000 0.434 98 G N -0.030 108.327 108.800 -0.738 0.000 2.442 98 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 98 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 98 G C 1.436 176.165 174.900 -0.285 0.000 1.141 98 G CA 1.042 45.800 45.100 -0.572 0.000 0.763 98 G HN 0.383 nan 8.290 nan 0.000 0.554 99 L N -0.081 121.022 121.223 -0.200 0.000 2.291 99 L HA 0.155 4.494 4.340 -0.000 0.000 0.214 99 L C 2.431 179.436 176.870 0.226 0.000 1.120 99 L CA 0.438 55.318 54.840 0.066 0.000 0.799 99 L CB -0.335 41.826 42.059 0.169 0.000 0.925 99 L HN 0.071 nan 8.230 nan 0.000 0.446 100 F N -0.012 119.928 119.950 -0.016 0.000 2.102 100 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 100 F C 2.560 178.401 175.800 0.068 0.000 1.105 100 F CA 0.737 58.745 58.000 0.014 0.000 1.239 100 F CB -1.668 37.319 39.000 -0.021 0.000 0.991 100 F HN 0.091 nan 8.300 nan 0.000 0.474 101 A N 0.495 123.459 122.820 0.240 0.000 1.902 101 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 101 A C 2.338 180.142 177.584 0.366 0.000 1.181 101 A CA 1.522 53.793 52.037 0.390 0.000 0.623 101 A CB -1.161 18.048 19.000 0.349 0.000 0.818 101 A HN 0.359 nan 8.150 nan 0.000 0.443 102 I N -0.142 120.580 120.570 0.253 0.000 2.361 102 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 102 I C 2.615 178.875 176.117 0.239 0.000 1.133 102 I CA 1.254 62.681 61.300 0.212 0.000 1.413 102 I CB -0.222 37.842 38.000 0.107 0.000 1.073 102 I HN 0.228 nan 8.210 nan 0.000 0.424 103 S N 0.766 116.613 115.700 0.245 0.000 2.348 103 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 103 S C 2.169 176.870 174.600 0.169 0.000 1.033 103 S CA 1.476 59.809 58.200 0.223 0.000 1.010 103 S CB -0.792 62.526 63.200 0.197 0.000 0.891 103 S HN 0.630 nan 8.310 nan 0.000 0.442 104 G N 1.615 110.486 108.800 0.118 0.000 2.421 104 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 104 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 104 G C 1.355 176.274 174.900 0.033 0.000 1.171 104 G CA 0.784 45.890 45.100 0.010 0.000 0.775 104 G HN 0.483 nan 8.290 nan 0.000 0.543 105 I N 0.737 121.372 120.570 0.107 0.000 2.226 105 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 105 I C 2.399 178.629 176.117 0.188 0.000 1.100 105 I CA 1.627 63.021 61.300 0.156 0.000 1.374 105 I CB -0.234 37.906 38.000 0.234 0.000 1.057 105 I HN 0.186 nan 8.210 nan 0.000 0.413 106 D N 0.700 121.242 120.400 0.237 0.000 2.117 106 D HA -0.247 4.392 4.640 -0.000 0.000 0.197 106 D C 2.345 178.853 176.300 0.347 0.000 0.987 106 D CA 1.215 55.405 54.000 0.317 0.000 0.829 106 D CB 0.017 41.057 40.800 0.400 0.000 0.961 106 D HN 0.165 nan 8.370 nan 0.000 0.460 107 M N 0.064 119.815 119.600 0.252 0.000 2.082 107 M HA -0.218 4.262 4.480 -0.000 0.000 0.258 107 M C 2.106 178.527 176.300 0.201 0.000 1.069 107 M CA 1.966 57.387 55.300 0.203 0.000 1.102 107 M CB -0.152 32.504 32.600 0.094 0.000 1.336 107 M HN 0.173 nan 8.290 nan 0.000 0.404 108 A N 0.126 123.036 122.820 0.151 0.000 2.019 108 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 108 A C 1.920 179.596 177.584 0.154 0.000 1.164 108 A CA 1.343 53.461 52.037 0.134 0.000 0.644 108 A CB -0.898 18.164 19.000 0.104 0.000 0.805 108 A HN 0.615 nan 8.150 nan 0.000 0.449 109 L N -2.498 118.834 121.223 0.182 0.000 2.240 109 L HA -0.109 4.230 4.340 -0.000 0.000 0.211 109 L C 2.341 179.315 176.870 0.173 0.000 1.106 109 L CA 0.809 55.740 54.840 0.152 0.000 0.793 109 L CB -0.490 41.658 42.059 0.149 0.000 0.927 109 L HN 0.428 nan 8.230 nan 0.000 0.446 110 Y N -0.058 120.368 120.300 0.210 0.000 2.263 110 Y HA -0.248 4.302 4.550 -0.000 0.000 0.292 110 Y C 2.436 178.365 175.900 0.048 0.000 1.130 110 Y CA 1.558 59.725 58.100 0.111 0.000 1.179 110 Y CB -0.243 38.166 38.460 -0.086 0.000 0.998 110 Y HN 0.188 nan 8.280 nan 0.000 0.532 111 D N -0.043 120.453 120.400 0.160 0.000 2.117 111 D HA -0.164 4.475 4.640 -0.000 0.000 0.198 111 D C 2.066 178.389 176.300 0.040 0.000 0.982 111 D CA 0.869 54.905 54.000 0.059 0.000 0.828 111 D CB -0.234 40.599 40.800 0.055 0.000 0.967 111 D HN 0.206 nan 8.370 nan 0.000 0.464 112 L N 0.501 121.762 121.223 0.063 0.000 2.005 112 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 112 L C 2.215 179.097 176.870 0.020 0.000 1.072 112 L CA 2.197 57.056 54.840 0.032 0.000 0.744 112 L CB -1.134 40.955 42.059 0.050 0.000 0.895 112 L HN 0.055 nan 8.230 nan 0.000 0.433 113 A N -0.414 122.433 122.820 0.045 0.000 1.908 113 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 113 A C 2.347 179.955 177.584 0.040 0.000 1.181 113 A CA 1.667 53.722 52.037 0.029 0.000 0.627 113 A CB -1.679 17.357 19.000 0.060 0.000 0.818 113 A HN 0.554 nan 8.150 nan 0.000 0.445 114 G N -0.381 108.454 108.800 0.059 0.000 2.440 114 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 114 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 114 G C 1.703 176.595 174.900 -0.013 0.000 1.154 114 G CA 1.258 46.368 45.100 0.017 0.000 0.767 114 G HN 0.587 nan 8.290 nan 0.000 0.552 115 K N -0.098 120.288 120.400 -0.023 0.000 2.062 115 K HA 0.002 4.321 4.320 -0.000 0.000 0.205 115 K C 2.734 179.313 176.600 -0.034 0.000 1.051 115 K CA 0.996 57.257 56.287 -0.043 0.000 0.941 115 K CB -0.165 32.288 32.500 -0.078 0.000 0.719 115 K HN 0.308 nan 8.250 nan 0.000 0.440 116 Q N 0.421 120.205 119.800 -0.027 0.000 2.096 116 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 116 Q C 1.763 177.751 176.000 -0.019 0.000 0.982 116 Q CA 1.250 57.039 55.803 -0.024 0.000 0.850 116 Q CB 0.003 28.726 28.738 -0.024 0.000 0.901 116 Q HN 0.316 nan 8.270 nan 0.000 0.422 117 L N -1.284 119.930 121.223 -0.014 0.000 2.567 117 L HA 0.205 4.545 4.340 -0.000 0.000 0.225 117 L C 1.045 177.908 176.870 -0.012 0.000 1.119 117 L CA 0.192 55.026 54.840 -0.011 0.000 0.871 117 L CB 0.134 42.191 42.059 -0.003 0.000 1.036 117 L HN 0.315 nan 8.230 nan 0.000 0.459 118 G N 1.666 110.456 108.800 -0.016 0.000 2.273 118 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.280 118 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.280 118 G C 0.106 174.994 174.900 -0.021 0.000 1.047 118 G CA 0.472 45.562 45.100 -0.017 0.000 0.869 118 G HN 0.308 nan 8.290 nan 0.000 0.502 119 V N -3.259 116.637 119.914 -0.031 0.000 2.769 119 V HA 0.931 5.051 4.120 -0.000 0.000 0.312 119 V C -2.106 173.930 176.094 -0.096 0.000 1.061 119 V CA -2.861 59.402 62.300 -0.061 0.000 0.931 119 V CB 2.409 34.197 31.823 -0.058 0.000 1.010 119 V HN 0.087 nan 8.190 nan 0.000 0.433 120 P HA 0.173 nan 4.420 nan 0.000 0.268 120 P C 0.794 177.940 177.300 -0.256 0.000 1.205 120 P CA 0.443 63.434 63.100 -0.183 0.000 0.771 120 P CB 1.399 32.910 31.700 -0.314 0.000 0.858 121 A N 4.011 126.690 122.820 -0.235 0.000 1.948 121 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 121 A C 1.962 179.579 177.584 0.056 0.000 1.177 121 A CA 2.051 54.005 52.037 -0.139 0.000 0.636 121 A CB -1.937 16.849 19.000 -0.357 0.000 0.815 121 A HN 0.725 nan 8.150 nan 0.000 0.449 122 Y N -0.674 119.847 120.300 0.368 0.000 2.403 122 Y HA -0.021 4.528 4.550 -0.000 0.000 0.291 122 Y C 1.816 177.792 175.900 0.126 0.000 1.143 122 Y CA 1.278 59.515 58.100 0.228 0.000 1.257 122 Y CB -0.592 37.972 38.460 0.174 0.000 0.984 122 Y HN 0.199 nan 8.280 nan 0.000 0.550 123 K N 0.707 120.995 120.400 -0.186 0.000 2.097 123 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 123 K C 1.774 178.418 176.600 0.072 0.000 1.050 123 K CA 1.386 57.651 56.287 -0.036 0.000 0.938 123 K CB -0.191 32.220 32.500 -0.149 0.000 0.718 123 K HN 0.386 nan 8.250 nan 0.000 0.442 124 L N 0.181 121.461 121.223 0.095 0.000 2.478 124 L HA 0.010 4.350 4.340 -0.000 0.000 0.223 124 L C 1.837 178.821 176.870 0.190 0.000 1.140 124 L CA 0.527 55.489 54.840 0.202 0.000 0.842 124 L CB -0.059 42.175 42.059 0.290 0.000 0.953 124 L HN 0.200 nan 8.230 nan 0.000 0.452 125 M N -1.126 118.552 119.600 0.131 0.000 2.428 125 M HA 0.200 4.680 4.480 -0.000 0.000 0.239 125 M C 1.234 177.591 176.300 0.095 0.000 1.121 125 M CA 0.597 55.943 55.300 0.076 0.000 1.019 125 M CB 0.676 33.293 32.600 0.029 0.000 1.485 125 M HN 0.332 nan 8.290 nan 0.000 0.484 126 G N 0.056 108.925 108.800 0.116 0.000 2.211 126 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.201 126 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.201 126 G C 0.364 175.323 174.900 0.098 0.000 0.997 126 G CA -0.418 44.741 45.100 0.098 0.000 0.652 126 G HN 0.888 nan 8.290 nan 0.000 0.500 127 G N -0.767 108.123 108.800 0.150 0.000 2.674 127 G HA2 0.510 4.469 3.960 -0.000 0.000 0.686 127 G HA3 0.510 4.469 3.960 -0.000 0.000 0.686 127 G C 0.170 175.151 174.900 0.136 0.000 1.195 127 G CA 0.806 46.021 45.100 0.191 0.000 0.776 127 G HN 2.129 nan 8.290 nan 0.000 0.654 128 A N 0.820 123.712 122.820 0.120 0.000 2.520 128 A HA 0.562 4.882 4.320 -0.000 0.000 0.245 128 A C 0.999 178.538 177.584 -0.075 0.000 1.072 128 A CA 1.095 53.064 52.037 -0.114 0.000 0.761 128 A CB 0.311 19.108 19.000 -0.338 0.000 1.004 128 A HN 0.845 nan 8.150 nan 0.000 0.499 129 Q N 0.511 120.259 119.800 -0.087 0.000 2.135 129 Q HA 0.138 4.478 4.340 -0.000 0.000 0.222 129 Q C -0.500 175.462 176.000 -0.064 0.000 0.808 129 Q CA 0.065 55.825 55.803 -0.072 0.000 1.049 129 Q CB 0.402 29.098 28.738 -0.070 0.000 1.168 129 Q HN 0.866 nan 8.270 nan 0.000 0.483 130 K N -2.682 117.666 120.400 -0.087 0.000 2.536 130 K HA 0.704 5.024 4.320 -0.000 0.000 0.269 130 K C 0.153 176.697 176.600 -0.094 0.000 0.965 130 K CA -0.444 55.796 56.287 -0.077 0.000 0.860 130 K CB 1.049 33.506 32.500 -0.072 0.000 1.423 130 K HN -0.133 nan 8.250 nan 0.000 0.438 131 A N 0.847 123.622 122.820 -0.075 0.000 1.933 131 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 131 A C 0.424 177.957 177.584 -0.085 0.000 1.175 131 A CA 1.300 53.294 52.037 -0.072 0.000 0.628 131 A CB -0.251 18.718 19.000 -0.051 0.000 0.814 131 A HN 0.662 nan 8.150 nan 0.000 0.444 132 Q N -1.686 118.064 119.800 -0.084 0.000 2.379 132 Q HA 0.487 4.827 4.340 -0.000 0.000 0.278 132 Q C -2.008 173.939 176.000 -0.089 0.000 1.068 132 Q CA -0.871 54.883 55.803 -0.081 0.000 0.816 132 Q CB 2.085 30.791 28.738 -0.053 0.000 1.387 132 Q HN 0.274 nan 8.270 nan 0.000 0.413 133 L N 1.434 122.600 121.223 -0.095 0.000 2.260 133 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 133 L C -0.747 176.083 176.870 -0.066 0.000 1.057 133 L CA 0.622 55.408 54.840 -0.091 0.000 0.811 133 L CB 1.145 43.137 42.059 -0.111 0.000 1.184 133 L HN 0.521 nan 8.230 nan 0.000 0.429 134 T N 7.186 121.718 114.554 -0.037 0.000 3.155 134 T HA 0.415 4.765 4.350 -0.000 0.000 0.384 134 T C -2.586 172.156 174.700 0.069 0.000 1.351 134 T CA -0.884 61.232 62.100 0.026 0.000 1.198 134 T CB 0.786 69.689 68.868 0.057 0.000 1.106 134 T HN 0.435 nan 8.240 nan 0.000 0.564 135 P HA 0.328 nan 4.420 nan 0.000 0.280 135 P C -1.003 176.066 177.300 -0.384 0.000 1.272 135 P CA -0.764 62.181 63.100 -0.258 0.000 0.819 135 P CB 0.690 32.063 31.700 -0.545 0.000 1.122 136 Y N -0.797 119.249 120.300 -0.422 0.000 2.308 136 Y HA 0.626 5.176 4.550 -0.000 0.000 0.329 136 Y C -0.998 174.600 175.900 -0.504 0.000 1.111 136 Y CA -1.301 56.463 58.100 -0.559 0.000 1.179 136 Y CB 0.144 38.246 38.460 -0.595 0.000 1.201 136 Y HN 0.037 nan 8.280 nan 0.000 0.483 137 F N 1.953 121.952 119.950 0.083 0.000 2.408 137 F HA 0.413 4.940 4.527 -0.001 0.000 0.344 137 F C 0.393 176.261 175.800 0.114 0.000 1.112 137 F CA -0.685 57.358 58.000 0.073 0.000 1.096 137 F CB 1.693 40.647 39.000 -0.077 0.000 1.129 137 F HN 0.523 nan 8.300 nan 0.000 0.486 138 T N 5.285 120.062 114.554 0.372 0.000 2.780 138 T HA 0.457 4.807 4.350 -0.000 0.000 0.294 138 T C -0.126 174.794 174.700 0.367 0.000 0.949 138 T CA -0.360 61.969 62.100 0.381 0.000 1.074 138 T CB 0.198 69.335 68.868 0.447 0.000 0.910 138 T HN 0.317 nan 8.240 nan 0.000 0.501 139 L N 4.451 125.853 121.223 0.299 0.000 2.318 139 L HA 0.434 4.774 4.340 -0.000 0.000 0.277 139 L C -1.046 176.108 176.870 0.474 0.000 1.008 139 L CA -0.912 54.141 54.840 0.355 0.000 0.846 139 L CB 0.699 42.922 42.059 0.274 0.000 1.220 139 L HN 0.655 nan 8.230 nan 0.000 0.423 140 Y N 6.098 126.575 120.300 0.294 0.000 2.328 140 Y HA 0.497 5.047 4.550 -0.000 0.000 0.333 140 Y C -2.235 173.795 175.900 0.216 0.000 0.958 140 Y CA -1.972 56.224 58.100 0.160 0.000 1.167 140 Y CB 1.869 40.291 38.460 -0.064 0.000 1.151 140 Y HN 0.351 nan 8.280 nan 0.000 0.470 141 P HA 0.144 nan 4.420 nan 0.000 0.281 141 P C -0.877 176.429 177.300 0.008 0.000 1.249 141 P CA -0.503 62.452 63.100 -0.241 0.000 0.810 141 P CB 1.778 33.076 31.700 -0.670 0.000 1.008 142 S N 1.254 116.998 115.700 0.074 0.000 2.399 142 S HA 0.475 4.944 4.470 -0.000 0.000 0.301 142 S C -0.110 174.501 174.600 0.019 0.000 1.093 142 S CA -0.453 57.803 58.200 0.092 0.000 1.077 142 S CB -1.101 62.109 63.200 0.017 0.000 0.980 142 S HN 0.320 nan 8.310 nan 0.000 0.494 143 V N 2.310 122.241 119.914 0.028 0.000 3.078 143 V HA 0.946 5.066 4.120 -0.000 0.000 0.311 143 V C 0.149 176.258 176.094 0.025 0.000 1.138 143 V CA -1.438 60.862 62.300 -0.000 0.000 1.007 143 V CB 1.019 32.816 31.823 -0.043 0.000 1.045 143 V HN 0.836 nan 8.190 nan 0.000 0.432 144 A N 1.510 124.338 122.820 0.014 0.000 2.462 144 A HA 0.718 5.038 4.320 -0.000 0.000 0.243 144 A C 0.907 178.503 177.584 0.020 0.000 1.076 144 A CA 0.293 52.342 52.037 0.020 0.000 0.773 144 A CB -0.076 18.930 19.000 0.011 0.000 1.010 144 A HN 2.374 nan 8.150 nan 0.000 0.493 145 A N 1.783 124.621 122.820 0.030 0.000 2.587 145 A HA 0.411 4.731 4.320 -0.000 0.000 0.235 145 A C 1.244 178.832 177.584 0.008 0.000 1.044 145 A CA 1.341 53.393 52.037 0.025 0.000 0.754 145 A CB -1.271 17.747 19.000 0.030 0.000 0.968 145 A HN 2.605 nan 8.150 nan 0.000 0.509 146 D N -0.515 119.883 120.400 -0.002 0.000 2.708 146 D HA 0.220 4.859 4.640 -0.000 0.000 0.236 146 D C 0.484 176.773 176.300 -0.017 0.000 1.146 146 D CA 1.401 55.392 54.000 -0.015 0.000 0.662 146 D CB -2.033 38.761 40.800 -0.011 0.000 1.059 146 D HN 2.301 nan 8.370 nan 0.000 0.428 147 A N 0.133 122.942 122.820 -0.020 0.000 2.407 147 A HA 0.686 5.005 4.320 -0.000 0.000 0.248 147 A C 1.398 178.962 177.584 -0.033 0.000 1.082 147 A CA 0.733 52.758 52.037 -0.021 0.000 0.785 147 A CB 0.442 19.429 19.000 -0.021 0.000 1.020 147 A HN 1.731 nan 8.150 nan 0.000 0.489 148 T N 0.168 114.709 114.554 -0.022 0.000 2.766 148 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 148 T C 1.219 175.902 174.700 -0.029 0.000 1.024 148 T CA -0.297 61.787 62.100 -0.027 0.000 1.018 148 T CB 0.215 69.078 68.868 -0.008 0.000 1.002 148 T HN 0.418 nan 8.240 nan 0.000 0.532 149 L N 0.836 122.033 121.223 -0.043 0.000 2.093 149 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 149 L C 3.188 180.121 176.870 0.107 0.000 1.085 149 L CA 1.354 56.169 54.840 -0.041 0.000 0.755 149 L CB -0.818 41.196 42.059 -0.075 0.000 0.904 149 L HN 0.857 nan 8.230 nan 0.000 0.435 150 S N -0.265 115.484 115.700 0.080 0.000 2.368 150 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 150 S C 1.814 176.463 174.600 0.082 0.000 1.030 150 S CA 1.390 59.645 58.200 0.091 0.000 0.999 150 S CB -0.017 63.218 63.200 0.059 0.000 0.844 150 S HN 0.404 nan 8.310 nan 0.000 0.459 151 E N 0.393 120.625 120.200 0.053 0.000 2.077 151 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 151 E C 1.958 178.588 176.600 0.050 0.000 0.989 151 E CA 1.427 57.850 56.400 0.039 0.000 0.800 151 E CB -0.190 29.519 29.700 0.015 0.000 0.746 151 E HN 0.543 nan 8.360 nan 0.000 0.452 152 I N 0.279 120.890 120.570 0.068 0.000 2.226 152 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 152 I C 2.240 178.487 176.117 0.218 0.000 1.100 152 I CA 0.680 62.034 61.300 0.090 0.000 1.374 152 I CB -0.163 37.901 38.000 0.106 0.000 1.057 152 I HN 0.017 nan 8.210 nan 0.000 0.413 153 V N 0.628 120.713 119.914 0.285 0.000 2.332 153 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 153 V C 2.512 178.707 176.094 0.168 0.000 1.055 153 V CA 1.718 64.171 62.300 0.255 0.000 1.038 153 V CB -0.614 31.308 31.823 0.166 0.000 0.651 153 V HN 0.405 nan 8.190 nan 0.000 0.450 154 E N 0.376 120.641 120.200 0.109 0.000 2.077 154 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 154 E C 2.319 178.955 176.600 0.060 0.000 0.989 154 E CA 1.572 58.014 56.400 0.071 0.000 0.800 154 E CB -0.503 29.225 29.700 0.047 0.000 0.746 154 E HN 0.593 nan 8.360 nan 0.000 0.452 155 A N -0.044 122.795 122.820 0.032 0.000 2.066 155 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 155 A C 1.855 179.418 177.584 -0.036 0.000 1.157 155 A CA 0.689 52.712 52.037 -0.023 0.000 0.670 155 A CB -0.533 18.417 19.000 -0.084 0.000 0.804 155 A HN 0.178 nan 8.150 nan 0.000 0.453 156 Y N 0.497 120.818 120.300 0.035 0.000 2.293 156 Y HA -0.104 4.446 4.550 -0.001 0.000 0.291 156 Y C 2.272 178.182 175.900 0.015 0.000 1.137 156 Y CA 1.363 59.476 58.100 0.022 0.000 1.202 156 Y CB -0.144 38.311 38.460 -0.009 0.000 0.990 156 Y HN 0.279 nan 8.280 nan 0.000 0.537 157 K N -0.297 120.199 120.400 0.161 0.000 2.044 157 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 157 K C -0.641 176.011 176.600 0.087 0.000 1.049 157 K CA 1.937 58.283 56.287 0.097 0.000 0.927 157 K CB -1.290 31.249 32.500 0.065 0.000 0.713 157 K HN 0.295 nan 8.250 nan 0.000 0.443 158 P HA -0.070 nan 4.420 nan 0.000 0.227 158 P C 1.288 178.664 177.300 0.127 0.000 1.161 158 P CA 1.004 64.155 63.100 0.085 0.000 0.788 158 P CB 0.065 31.805 31.700 0.066 0.000 0.822 159 L N -0.877 120.443 121.223 0.160 0.000 2.072 159 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 159 L C 2.648 179.607 176.870 0.148 0.000 1.079 159 L CA 1.199 56.173 54.840 0.223 0.000 0.752 159 L CB -0.776 41.430 42.059 0.246 0.000 0.906 159 L HN -0.163 nan 8.230 nan 0.000 0.436 160 I N -0.130 120.503 120.570 0.105 0.000 2.252 160 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 160 I C 2.777 178.911 176.117 0.027 0.000 1.102 160 I CA 1.190 62.503 61.300 0.021 0.000 1.385 160 I CB -0.447 37.548 38.000 -0.008 0.000 1.064 160 I HN 0.178 nan 8.210 nan 0.000 0.414 161 A N 0.465 123.316 122.820 0.051 0.000 1.933 161 A HA -0.265 4.054 4.320 -0.000 0.000 0.218 161 A C 2.389 180.011 177.584 0.063 0.000 1.175 161 A CA 1.897 53.960 52.037 0.044 0.000 0.628 161 A CB -0.515 18.509 19.000 0.041 0.000 0.814 161 A HN 0.355 nan 8.150 nan 0.000 0.444 162 K N -0.441 120.029 120.400 0.116 0.000 2.057 162 K HA -0.024 4.295 4.320 -0.000 0.000 0.206 162 K C 2.186 178.905 176.600 0.198 0.000 1.050 162 K CA 1.031 57.406 56.287 0.148 0.000 0.935 162 K CB -0.311 32.311 32.500 0.202 0.000 0.715 162 K HN 0.363 nan 8.250 nan 0.000 0.439 163 A N 1.735 124.702 122.820 0.246 0.000 1.908 163 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 163 A C 1.891 179.491 177.584 0.027 0.000 1.181 163 A CA 1.762 53.860 52.037 0.101 0.000 0.627 163 A CB -0.381 18.525 19.000 -0.156 0.000 0.818 163 A HN 0.308 nan 8.150 nan 0.000 0.445 164 K N -0.742 119.667 120.400 0.014 0.000 2.057 164 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 164 K C 2.081 178.685 176.600 0.005 0.000 1.049 164 K CA 1.223 57.512 56.287 0.003 0.000 0.931 164 K CB -0.132 32.368 32.500 -0.000 0.000 0.714 164 K HN 0.505 nan 8.250 nan 0.000 0.440 165 E N 0.986 121.192 120.200 0.010 0.000 2.204 165 E HA -0.154 4.195 4.350 -0.000 0.000 0.194 165 E C 1.504 178.091 176.600 -0.022 0.000 0.989 165 E CA 0.869 57.267 56.400 -0.003 0.000 0.824 165 E CB 0.286 29.985 29.700 -0.002 0.000 0.756 165 E HN 0.122 nan 8.360 nan 0.000 0.477 166 R N -0.808 119.673 120.500 -0.032 0.000 2.310 166 R HA 0.082 4.422 4.340 -0.000 0.000 0.202 166 R C 1.312 177.585 176.300 -0.046 0.000 0.933 166 R CA 0.681 56.736 56.100 -0.074 0.000 1.054 166 R CB -0.009 30.194 30.300 -0.161 0.000 0.985 166 R HN 0.274 nan 8.270 nan 0.000 0.489 167 G N 0.914 109.706 108.800 -0.014 0.000 2.136 167 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.242 167 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.242 167 G C 0.402 175.325 174.900 0.038 0.000 0.989 167 G CA 0.201 45.306 45.100 0.009 0.000 0.682 167 G HN 0.587 nan 8.290 nan 0.000 0.522 168 A N -0.383 122.463 122.820 0.043 0.000 2.609 168 A HA 0.420 4.740 4.320 -0.000 0.000 0.232 168 A C 1.444 179.077 177.584 0.081 0.000 1.041 168 A CA 1.338 53.451 52.037 0.127 0.000 0.753 168 A CB 0.333 19.393 19.000 0.100 0.000 0.966 168 A HN 0.287 nan 8.150 nan 0.000 0.510 169 K N 0.345 120.802 120.400 0.094 0.000 2.367 169 K HA 0.393 4.713 4.320 -0.000 0.000 0.194 169 K C 0.200 176.729 176.600 -0.119 0.000 1.027 169 K CA 1.130 57.447 56.287 0.049 0.000 1.075 169 K CB 0.288 32.900 32.500 0.187 0.000 0.845 169 K HN 1.005 nan 8.250 nan 0.000 0.529 170 A N 0.624 123.309 122.820 -0.224 0.000 2.565 170 A HA 0.479 4.798 4.320 -0.000 0.000 0.298 170 A C -0.988 176.426 177.584 -0.283 0.000 1.062 170 A CA -0.788 50.970 52.037 -0.465 0.000 0.723 170 A CB 0.996 19.285 19.000 -1.186 0.000 1.282 170 A HN -0.075 nan 8.150 nan 0.000 0.400 171 V N -0.923 118.812 119.914 -0.298 0.000 3.040 171 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 171 V C -0.518 175.409 176.094 -0.278 0.000 1.115 171 V CA -0.955 61.230 62.300 -0.190 0.000 0.998 171 V CB 1.886 33.601 31.823 -0.180 0.000 1.042 171 V HN 1.088 nan 8.190 nan 0.000 0.433 172 K N 2.146 122.468 120.400 -0.131 0.000 2.323 172 K HA 0.777 5.097 4.320 -0.000 0.000 0.259 172 K C -0.727 175.840 176.600 -0.055 0.000 0.947 172 K CA -0.604 55.584 56.287 -0.163 0.000 0.819 172 K CB 1.983 34.450 32.500 -0.054 0.000 1.109 172 K HN 1.108 nan 8.250 nan 0.000 0.429 173 V N 0.269 120.103 119.914 -0.133 0.000 2.994 173 V HA 0.706 4.826 4.120 -0.000 0.000 0.318 173 V C -0.582 175.543 176.094 0.051 0.000 1.085 173 V CA -0.769 61.456 62.300 -0.125 0.000 0.998 173 V CB 1.382 32.892 31.823 -0.522 0.000 1.063 173 V HN 0.878 nan 8.190 nan 0.000 0.447 174 C N 1.859 121.281 119.300 0.203 0.000 2.707 174 C HA 0.653 5.112 4.460 -0.000 0.000 0.313 174 C C 0.029 175.182 174.990 0.272 0.000 1.209 174 C CA -0.617 58.536 59.018 0.225 0.000 1.635 174 C CB 1.067 28.952 27.740 0.242 0.000 2.206 174 C HN 0.838 nan 8.230 nan 0.000 0.485 175 I N 3.876 124.568 120.570 0.205 0.000 2.282 175 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 175 I C -0.022 176.110 176.117 0.026 0.000 1.090 175 I CA -0.069 61.303 61.300 0.119 0.000 1.231 175 I CB 0.071 38.121 38.000 0.083 0.000 1.434 175 I HN 0.449 nan 8.210 nan 0.000 0.487 176 I N 7.925 128.483 120.570 -0.021 0.000 2.821 176 I HA -0.006 4.164 4.170 -0.000 0.000 0.294 176 I C -1.861 174.231 176.117 -0.042 0.000 1.210 176 I CA -1.675 59.612 61.300 -0.021 0.000 1.430 176 I CB -0.737 37.219 38.000 -0.072 0.000 1.356 176 I HN 0.224 nan 8.210 nan 0.000 0.563 177 P HA 0.047 nan 4.420 nan 0.000 0.261 177 P C -0.276 176.989 177.300 -0.057 0.000 1.183 177 P CA 0.450 63.532 63.100 -0.030 0.000 0.761 177 P CB 0.245 31.953 31.700 0.013 0.000 0.785 178 N N 2.102 120.744 118.700 -0.096 0.000 2.875 178 N HA 0.047 4.787 4.740 -0.000 0.000 0.253 178 N C -0.449 174.994 175.510 -0.113 0.000 1.296 178 N CA -0.346 52.645 53.050 -0.099 0.000 0.816 178 N CB 0.525 38.939 38.487 -0.122 0.000 1.504 178 N HN 0.208 nan 8.380 nan 0.000 0.582 179 D N 1.925 122.273 120.400 -0.086 0.000 2.328 179 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 179 D C 0.444 176.702 176.300 -0.070 0.000 1.066 179 D CA 0.364 54.312 54.000 -0.086 0.000 0.861 179 D CB 0.285 41.046 40.800 -0.066 0.000 0.912 179 D HN 0.414 nan 8.370 nan 0.000 0.521 180 K N -0.189 120.172 120.400 -0.065 0.000 2.444 180 K HA 0.212 4.532 4.320 -0.000 0.000 0.193 180 K C -0.274 176.292 176.600 -0.058 0.000 1.024 180 K CA -0.043 56.212 56.287 -0.053 0.000 1.077 180 K CB 1.068 33.541 32.500 -0.044 0.000 0.833 180 K HN 0.035 nan 8.250 nan 0.000 0.517 181 V N 1.294 121.163 119.914 -0.075 0.000 2.656 181 V HA 0.168 4.287 4.120 -0.000 0.000 0.307 181 V C -0.437 175.616 176.094 -0.069 0.000 1.051 181 V CA -0.838 61.419 62.300 -0.072 0.000 0.893 181 V CB 2.073 33.838 31.823 -0.097 0.000 0.999 181 V HN 0.295 nan 8.190 nan 0.000 0.426 182 S N 2.971 118.648 115.700 -0.040 0.000 2.617 182 S HA 0.215 4.684 4.470 -0.000 0.000 0.269 182 S C 0.712 175.324 174.600 0.019 0.000 1.292 182 S CA -0.264 57.921 58.200 -0.026 0.000 1.010 182 S CB 1.150 64.336 63.200 -0.024 0.000 0.944 182 S HN 0.712 nan 8.310 nan 0.000 0.536 183 D N 0.959 121.394 120.400 0.059 0.000 2.149 183 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 183 D C 1.679 178.154 176.300 0.292 0.000 0.990 183 D CA 1.157 55.287 54.000 0.217 0.000 0.839 183 D CB -0.191 40.797 40.800 0.314 0.000 0.948 183 D HN 0.582 nan 8.370 nan 0.000 0.460 184 K N 1.389 121.923 120.400 0.225 0.000 2.097 184 K HA -0.117 4.202 4.320 -0.000 0.000 0.206 184 K C 1.725 178.429 176.600 0.173 0.000 1.049 184 K CA 1.192 57.649 56.287 0.284 0.000 0.933 184 K CB -0.234 32.384 32.500 0.197 0.000 0.717 184 K HN 0.164 nan 8.250 nan 0.000 0.442 185 E N -0.221 120.045 120.200 0.111 0.000 2.072 185 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 185 E C 1.858 178.528 176.600 0.117 0.000 0.985 185 E CA 0.929 57.380 56.400 0.085 0.000 0.801 185 E CB -0.072 29.648 29.700 0.032 0.000 0.750 185 E HN 0.141 nan 8.360 nan 0.000 0.452 186 I N 0.773 121.413 120.570 0.118 0.000 2.208 186 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 186 I C 2.351 178.594 176.117 0.211 0.000 1.097 186 I CA 1.051 62.453 61.300 0.172 0.000 1.363 186 I CB -1.056 37.038 38.000 0.158 0.000 1.051 186 I HN 0.024 nan 8.210 nan 0.000 0.413 187 V N 1.312 121.316 119.914 0.150 0.000 2.282 187 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 187 V C 2.796 178.932 176.094 0.070 0.000 1.057 187 V CA 2.050 64.390 62.300 0.067 0.000 1.032 187 V CB -1.206 30.626 31.823 0.014 0.000 0.645 187 V HN 0.491 nan 8.190 nan 0.000 0.447 188 A N -1.061 121.819 122.820 0.100 0.000 1.902 188 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 188 A C 2.153 179.797 177.584 0.100 0.000 1.181 188 A CA 2.088 54.175 52.037 0.083 0.000 0.623 188 A CB -0.811 18.242 19.000 0.088 0.000 0.818 188 A HN 0.681 nan 8.150 nan 0.000 0.443 189 Y N 0.661 120.969 120.300 0.014 0.000 2.114 189 Y HA -0.218 4.332 4.550 -0.001 0.000 0.282 189 Y C 1.884 177.775 175.900 -0.015 0.000 1.165 189 Y CA 2.136 60.241 58.100 0.007 0.000 1.148 189 Y CB -0.356 38.115 38.460 0.018 0.000 0.972 189 Y HN 0.213 nan 8.280 nan 0.000 0.504 190 L N -0.340 120.813 121.223 -0.118 0.000 2.156 190 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 190 L C 2.662 179.420 176.870 -0.187 0.000 1.095 190 L CA 1.027 55.727 54.840 -0.234 0.000 0.770 190 L CB -0.508 41.520 42.059 -0.050 0.000 0.914 190 L HN 0.134 nan 8.230 nan 0.000 0.439 191 R N 0.102 120.543 120.500 -0.097 0.000 2.083 191 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 191 R C 2.212 178.453 176.300 -0.098 0.000 1.137 191 R CA 1.605 57.661 56.100 -0.073 0.000 0.951 191 R CB -0.280 30.007 30.300 -0.020 0.000 0.851 191 R HN 0.391 nan 8.270 nan 0.000 0.434 192 E N 0.775 120.915 120.200 -0.100 0.000 2.058 192 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 192 E C 2.080 178.576 176.600 -0.173 0.000 0.997 192 E CA 1.066 57.406 56.400 -0.100 0.000 0.801 192 E CB -0.020 29.645 29.700 -0.059 0.000 0.746 192 E HN 0.270 nan 8.360 nan 0.000 0.450 193 L N 0.280 121.325 121.223 -0.297 0.000 2.042 193 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 193 L C 2.749 179.430 176.870 -0.315 0.000 1.076 193 L CA 1.168 55.793 54.840 -0.359 0.000 0.749 193 L CB -0.392 41.335 42.059 -0.552 0.000 0.893 193 L HN 0.083 nan 8.230 nan 0.000 0.432 194 R N 0.832 121.149 120.500 -0.305 0.000 2.081 194 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 194 R C 1.973 178.084 176.300 -0.314 0.000 1.131 194 R CA 1.629 57.503 56.100 -0.377 0.000 0.960 194 R CB -0.382 29.683 30.300 -0.392 0.000 0.856 194 R HN 0.392 nan 8.270 nan 0.000 0.436 195 E N -0.562 119.543 120.200 -0.159 0.000 2.058 195 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 195 E C 1.932 178.485 176.600 -0.078 0.000 0.997 195 E CA 1.786 58.151 56.400 -0.058 0.000 0.801 195 E CB -0.142 29.552 29.700 -0.010 0.000 0.746 195 E HN 0.148 nan 8.360 nan 0.000 0.450 196 V N 1.208 121.057 119.914 -0.108 0.000 2.343 196 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 196 V C 2.242 178.266 176.094 -0.117 0.000 1.051 196 V CA 1.530 63.776 62.300 -0.090 0.000 1.036 196 V CB -0.345 31.423 31.823 -0.091 0.000 0.654 196 V HN 0.241 nan 8.190 nan 0.000 0.451 197 I N -0.611 119.842 120.570 -0.195 0.000 2.315 197 I HA 0.108 4.278 4.170 -0.000 0.000 0.248 197 I C 1.501 177.497 176.117 -0.202 0.000 1.117 197 I CA 1.191 62.361 61.300 -0.216 0.000 1.404 197 I CB -0.533 37.287 38.000 -0.301 0.000 1.071 197 I HN 0.540 nan 8.210 nan 0.000 0.419 198 G N -0.341 108.305 108.800 -0.257 0.000 2.568 198 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.222 198 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.222 198 G C -0.520 174.147 174.900 -0.388 0.000 1.321 198 G CA -0.026 44.966 45.100 -0.179 0.000 0.893 198 G HN 0.316 nan 8.290 nan 0.000 0.569 199 W N -0.618 120.663 121.300 -0.033 0.000 2.467 199 W HA 0.526 5.185 4.660 -0.000 0.000 0.369 199 W C 1.056 177.564 176.519 -0.018 0.000 0.938 199 W CA 0.305 57.634 57.345 -0.026 0.000 1.845 199 W CB 0.934 30.381 29.460 -0.021 0.000 1.167 199 W HN 0.538 nan 8.180 nan 0.000 0.558 200 D N 0.251 120.717 120.400 0.110 0.000 2.433 200 D HA 0.238 4.878 4.640 -0.000 0.000 0.211 200 D C 0.396 176.709 176.300 0.023 0.000 1.114 200 D CA 0.660 54.706 54.000 0.077 0.000 0.837 200 D CB 0.377 41.215 40.800 0.063 0.000 0.984 200 D HN -0.131 nan 8.370 nan 0.000 0.505 201 M N 0.336 119.915 119.600 -0.034 0.000 2.457 201 M HA 0.296 4.776 4.480 -0.000 0.000 0.300 201 M C -0.862 175.358 176.300 -0.133 0.000 1.141 201 M CA -0.977 54.274 55.300 -0.083 0.000 0.901 201 M CB 2.298 34.825 32.600 -0.121 0.000 1.687 201 M HN -0.253 nan 8.290 nan 0.000 0.449 202 D N 2.795 123.101 120.400 -0.157 0.000 2.399 202 D HA 0.259 4.899 4.640 -0.000 0.000 0.241 202 D C -0.800 175.303 176.300 -0.328 0.000 1.133 202 D CA 0.479 54.353 54.000 -0.210 0.000 0.890 202 D CB 1.178 41.810 40.800 -0.281 0.000 1.201 202 D HN 0.500 nan 8.370 nan 0.000 0.432 203 M N 2.736 122.152 119.600 -0.306 0.000 2.197 203 M HA 0.338 4.817 4.480 -0.000 0.000 0.301 203 M C -1.726 174.340 176.300 -0.390 0.000 0.987 203 M CA -0.617 54.470 55.300 -0.354 0.000 0.921 203 M CB 1.069 33.465 32.600 -0.340 0.000 1.569 203 M HN 0.152 nan 8.290 nan 0.000 0.431 204 M N 4.219 123.498 119.600 -0.535 0.000 2.578 204 M HA 0.662 5.141 4.480 -0.000 0.000 0.321 204 M C -1.032 175.049 176.300 -0.365 0.000 1.182 204 M CA -0.625 54.253 55.300 -0.703 0.000 0.965 204 M CB 2.248 33.972 32.600 -1.460 0.000 1.694 204 M HN 0.439 nan 8.290 nan 0.000 0.461 205 V N 0.554 120.366 119.914 -0.170 0.000 2.540 205 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 205 V C -1.199 174.981 176.094 0.144 0.000 1.035 205 V CA -0.802 61.511 62.300 0.021 0.000 0.873 205 V CB 1.901 33.796 31.823 0.121 0.000 0.992 205 V HN 0.760 nan 8.190 nan 0.000 0.428 206 D N 2.628 123.114 120.400 0.143 0.000 2.329 206 D HA 0.302 4.942 4.640 -0.000 0.000 0.232 206 D C 0.555 176.937 176.300 0.137 0.000 1.088 206 D CA -0.308 53.774 54.000 0.137 0.000 0.835 206 D CB 1.656 42.531 40.800 0.125 0.000 1.078 206 D HN 0.552 nan 8.370 nan 0.000 0.495 207 C N 3.591 122.967 119.300 0.128 0.000 2.618 207 C HA 0.188 4.648 4.460 -0.000 0.000 0.264 207 C C 1.567 176.580 174.990 0.039 0.000 1.334 207 C CA -0.378 58.753 59.018 0.189 0.000 1.731 207 C CB -1.692 26.305 27.740 0.428 0.000 1.852 207 C HN 0.788 nan 8.230 nan 0.000 0.566 208 L N 0.065 121.253 121.223 -0.058 0.000 3.739 208 L HA -0.298 4.042 4.340 -0.000 0.000 0.442 208 L C -0.044 176.864 176.870 0.064 0.000 1.241 208 L CA 0.173 54.993 54.840 -0.034 0.000 0.819 208 L CB -2.070 40.031 42.059 0.071 0.000 1.679 208 L HN 0.564 nan 8.230 nan 0.000 0.889 209 Y N -2.815 117.568 120.300 0.139 0.000 3.589 209 Y HA -0.339 4.211 4.550 -0.000 0.000 0.218 209 Y C 1.797 177.746 175.900 0.083 0.000 1.234 209 Y CA 1.308 59.499 58.100 0.150 0.000 1.576 209 Y CB -1.766 36.772 38.460 0.129 0.000 1.487 209 Y HN 0.530 nan 8.280 nan 0.000 0.616 210 R N -0.177 120.355 120.500 0.054 0.000 2.081 210 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 210 R C 0.501 176.698 176.300 -0.170 0.000 1.131 210 R CA 1.467 57.426 56.100 -0.234 0.000 0.960 210 R CB 0.106 29.954 30.300 -0.754 0.000 0.856 210 R HN 0.384 nan 8.270 nan 0.000 0.436 211 W N 0.186 121.572 121.300 0.143 0.000 2.512 211 W HA 0.174 4.834 4.660 -0.001 0.000 0.335 211 W C 0.810 177.408 176.519 0.131 0.000 1.088 211 W CA -0.285 57.135 57.345 0.124 0.000 1.236 211 W CB 1.709 31.251 29.460 0.136 0.000 1.307 211 W HN 0.118 nan 8.180 nan 0.000 0.567 212 T N -2.976 111.775 114.554 0.328 0.000 2.978 212 T HA -0.034 4.316 4.350 -0.000 0.000 0.248 212 T C -0.060 174.773 174.700 0.222 0.000 1.018 212 T CA 0.246 62.488 62.100 0.237 0.000 1.026 212 T CB 0.205 69.169 68.868 0.160 0.000 1.032 212 T HN 0.158 nan 8.240 nan 0.000 0.485 213 D N 1.575 122.108 120.400 0.221 0.000 2.317 213 D HA 0.145 4.784 4.640 -0.000 0.000 0.234 213 D C 1.112 177.489 176.300 0.128 0.000 1.112 213 D CA -1.181 52.907 54.000 0.146 0.000 0.840 213 D CB 0.642 41.481 40.800 0.065 0.000 1.078 213 D HN 0.418 nan 8.370 nan 0.000 0.486 214 W N 4.308 125.623 121.300 0.026 0.000 2.342 214 W HA -0.171 4.489 4.660 -0.000 0.000 0.297 214 W C 0.701 177.204 176.519 -0.027 0.000 1.213 214 W CA 0.450 57.780 57.345 -0.025 0.000 1.251 214 W CB -0.567 28.872 29.460 -0.035 0.000 1.136 214 W HN 0.395 nan 8.180 nan 0.000 0.526 215 Q N 1.213 120.479 119.800 -0.890 0.000 2.226 215 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 215 Q C 2.108 177.905 176.000 -0.339 0.000 0.975 215 Q CA 1.531 56.812 55.803 -0.869 0.000 0.866 215 Q CB -0.357 27.904 28.738 -0.794 0.000 0.915 215 Q HN 0.495 nan 8.270 nan 0.000 0.440 216 K N 0.155 120.441 120.400 -0.190 0.000 2.076 216 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 216 K C 2.038 178.507 176.600 -0.218 0.000 1.051 216 K CA 0.756 57.003 56.287 -0.067 0.000 0.949 216 K CB 0.052 32.616 32.500 0.105 0.000 0.726 216 K HN 0.097 nan 8.250 nan 0.000 0.443 217 A N 1.724 124.239 122.820 -0.509 0.000 1.933 217 A HA -0.201 4.118 4.320 -0.000 0.000 0.218 217 A C 2.071 179.498 177.584 -0.262 0.000 1.175 217 A CA 1.456 52.981 52.037 -0.853 0.000 0.628 217 A CB -0.545 18.096 19.000 -0.598 0.000 0.814 217 A HN 0.302 nan 8.150 nan 0.000 0.444 218 R N -1.649 118.794 120.500 -0.095 0.000 2.083 218 R HA -0.241 4.099 4.340 -0.000 0.000 0.237 218 R C 2.054 178.351 176.300 -0.005 0.000 1.137 218 R CA 2.123 58.228 56.100 0.010 0.000 0.951 218 R CB -0.547 29.730 30.300 -0.037 0.000 0.851 218 R HN 0.700 nan 8.270 nan 0.000 0.434 219 W N 1.522 122.713 121.300 -0.181 0.000 2.338 219 W HA -0.191 4.469 4.660 -0.001 0.000 0.304 219 W C 1.987 178.403 176.519 -0.171 0.000 1.212 219 W CA 2.403 59.660 57.345 -0.146 0.000 1.264 219 W CB -0.487 28.895 29.460 -0.130 0.000 1.142 219 W HN 0.048 nan 8.180 nan 0.000 0.512 220 T N 0.662 115.204 114.554 -0.021 0.000 2.684 220 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 220 T C 1.375 175.692 174.700 -0.638 0.000 1.036 220 T CA 1.944 63.831 62.100 -0.355 0.000 1.148 220 T CB -0.668 67.895 68.868 -0.508 0.000 0.863 220 T HN 0.053 nan 8.240 nan 0.000 0.436 221 F N 0.639 120.456 119.950 -0.222 0.000 2.664 221 F HA 0.322 4.849 4.527 -0.000 0.000 0.296 221 F C 2.341 178.035 175.800 -0.176 0.000 1.125 221 F CA -0.239 57.655 58.000 -0.176 0.000 1.444 221 F CB -0.316 38.591 39.000 -0.155 0.000 1.114 221 F HN -0.049 nan 8.300 nan 0.000 0.576 222 R N 0.383 120.817 120.500 -0.109 0.000 2.081 222 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 222 R C 2.117 178.265 176.300 -0.253 0.000 1.131 222 R CA 1.450 57.451 56.100 -0.165 0.000 0.960 222 R CB -0.085 30.095 30.300 -0.200 0.000 0.856 222 R HN 0.109 nan 8.270 nan 0.000 0.436 223 Q N 0.387 119.918 119.800 -0.449 0.000 2.170 223 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 223 Q C 1.802 177.666 176.000 -0.227 0.000 0.976 223 Q CA 1.196 56.737 55.803 -0.436 0.000 0.858 223 Q CB -0.053 28.276 28.738 -0.682 0.000 0.907 223 Q HN 0.428 nan 8.270 nan 0.000 0.433 224 L N 0.447 121.571 121.223 -0.166 0.000 2.629 224 L HA 0.073 4.412 4.340 -0.000 0.000 0.230 224 L C 1.639 178.516 176.870 0.012 0.000 1.151 224 L CA -0.058 54.752 54.840 -0.051 0.000 0.924 224 L CB -0.032 42.030 42.059 0.005 0.000 1.137 224 L HN 0.137 nan 8.230 nan 0.000 0.457 225 E N 0.972 121.166 120.200 -0.010 0.000 2.171 225 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 225 E C 1.243 177.869 176.600 0.043 0.000 0.997 225 E CA 1.667 58.076 56.400 0.016 0.000 0.810 225 E CB 0.056 29.751 29.700 -0.007 0.000 0.738 225 E HN 0.647 nan 8.360 nan 0.000 0.467 226 D N 0.238 120.665 120.400 0.044 0.000 2.355 226 D HA -0.102 4.537 4.640 -0.000 0.000 0.218 226 D C 1.773 178.203 176.300 0.216 0.000 1.004 226 D CA 0.306 54.363 54.000 0.095 0.000 0.880 226 D CB -0.494 40.341 40.800 0.058 0.000 0.911 226 D HN 0.439 nan 8.370 nan 0.000 0.528 227 I N -3.392 117.267 120.570 0.149 0.000 3.684 227 I HA 0.140 4.310 4.170 -0.000 0.000 0.304 227 I C -0.226 175.915 176.117 0.040 0.000 1.278 227 I CA 0.119 61.488 61.300 0.114 0.000 1.272 227 I CB -0.159 37.818 38.000 -0.038 0.000 1.029 227 I HN -0.306 nan 8.210 nan 0.000 0.458 228 D N 2.399 122.862 120.400 0.105 0.000 2.718 228 D HA -0.133 4.507 4.640 -0.000 0.000 0.242 228 D C -0.063 176.240 176.300 0.006 0.000 1.123 228 D CA 0.533 54.590 54.000 0.096 0.000 0.690 228 D CB -0.982 39.966 40.800 0.245 0.000 1.059 228 D HN 0.416 nan 8.370 nan 0.000 0.429 229 L N 0.794 122.008 121.223 -0.015 0.000 2.499 229 L HA -0.049 4.290 4.340 -0.000 0.000 0.273 229 L C 1.934 178.785 176.870 -0.031 0.000 1.195 229 L CA -0.095 54.716 54.840 -0.048 0.000 0.882 229 L CB 0.241 42.285 42.059 -0.026 0.000 1.133 229 L HN 0.201 nan 8.230 nan 0.000 0.483 230 Y N 5.346 125.540 120.300 -0.178 0.000 2.200 230 Y HA -0.125 4.425 4.550 -0.001 0.000 0.290 230 Y C 0.468 176.346 175.900 -0.037 0.000 1.137 230 Y CA 0.986 59.004 58.100 -0.136 0.000 1.163 230 Y CB 0.326 38.638 38.460 -0.247 0.000 0.988 230 Y HN 0.495 nan 8.280 nan 0.000 0.518 231 F N -1.214 118.743 119.950 0.011 0.000 2.693 231 F HA 0.588 5.115 4.527 -0.000 0.000 0.309 231 F C -1.954 173.759 175.800 -0.146 0.000 1.129 231 F CA -2.799 55.144 58.000 -0.096 0.000 0.948 231 F CB 0.327 39.304 39.000 -0.037 0.000 1.315 231 F HN -0.275 nan 8.300 nan 0.000 0.447 232 I N 2.207 122.913 120.570 0.226 0.000 2.389 232 I HA 0.406 4.575 4.170 -0.000 0.000 0.288 232 I C -0.669 175.435 176.117 -0.021 0.000 0.999 232 I CA -0.543 60.750 61.300 -0.012 0.000 1.129 232 I CB 1.803 39.493 38.000 -0.515 0.000 1.288 232 I HN 0.793 nan 8.210 nan 0.000 0.444 233 E N 6.068 126.298 120.200 0.051 0.000 2.202 233 E HA 0.627 4.976 4.350 -0.000 0.000 0.272 233 E C 0.154 176.700 176.600 -0.090 0.000 0.951 233 E CA -0.578 55.777 56.400 -0.076 0.000 0.813 233 E CB 1.736 31.427 29.700 -0.015 0.000 1.151 233 E HN 0.802 nan 8.360 nan 0.000 0.398 234 A N 2.848 125.568 122.820 -0.167 0.000 2.687 234 A HA -0.241 4.078 4.320 -0.000 0.000 0.299 234 A C 1.090 178.551 177.584 -0.205 0.000 1.497 234 A CA 0.799 52.566 52.037 -0.450 0.000 0.751 234 A CB -2.404 15.991 19.000 -1.008 0.000 1.048 234 A HN 0.789 nan 8.150 nan 0.000 0.464 235 C N -0.920 118.422 119.300 0.069 0.000 2.522 235 C HA 0.492 4.952 4.460 -0.000 0.000 0.280 235 C C 1.372 176.554 174.990 0.319 0.000 1.303 235 C CA 1.429 60.583 59.018 0.227 0.000 1.709 235 C CB -0.801 26.975 27.740 0.059 0.000 2.071 235 C HN 0.657 nan 8.230 nan 0.000 0.492 236 L N 0.676 122.005 121.223 0.177 0.000 2.299 236 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 236 L C -0.360 176.820 176.870 0.518 0.000 1.012 236 L CA -0.864 54.114 54.840 0.229 0.000 0.816 236 L CB 0.408 42.388 42.059 -0.132 0.000 1.355 236 L HN 0.129 nan 8.230 nan 0.000 0.457 237 Q N 0.135 120.200 119.800 0.442 0.000 2.392 237 Q HA -0.009 4.331 4.340 -0.000 0.000 0.262 237 Q C 0.762 177.058 176.000 0.493 0.000 1.003 237 Q CA 0.151 56.209 55.803 0.425 0.000 0.888 237 Q CB 0.519 29.404 28.738 0.244 0.000 1.260 237 Q HN 0.523 nan 8.270 nan 0.000 0.435 238 H N 2.159 121.409 119.070 0.300 0.000 2.421 238 H HA -0.123 4.433 4.556 -0.001 0.000 0.298 238 H C 0.205 175.673 175.328 0.234 0.000 1.087 238 H CA 1.499 57.767 56.048 0.368 0.000 1.330 238 H CB 0.693 30.564 29.762 0.181 0.000 1.388 238 H HN 0.556 nan 8.280 nan 0.000 0.526 239 D N 0.379 120.906 120.400 0.212 0.000 2.347 239 D HA -0.093 4.547 4.640 -0.000 0.000 0.215 239 D C 0.366 176.628 176.300 -0.062 0.000 0.976 239 D CA 0.436 54.461 54.000 0.042 0.000 0.884 239 D CB -0.292 40.543 40.800 0.057 0.000 0.915 239 D HN 0.306 nan 8.370 nan 0.000 0.526 240 D N 0.943 121.369 120.400 0.044 0.000 2.551 240 D HA 0.004 4.644 4.640 -0.000 0.000 0.223 240 D C 1.195 177.507 176.300 0.019 0.000 1.144 240 D CA -0.237 53.800 54.000 0.062 0.000 1.025 240 D CB 0.109 41.005 40.800 0.160 0.000 1.085 240 D HN -0.184 nan 8.370 nan 0.000 0.506 241 L N 2.819 123.900 121.223 -0.236 0.000 2.056 241 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 241 L C 2.127 178.888 176.870 -0.181 0.000 1.078 241 L CA 1.215 55.825 54.840 -0.382 0.000 0.749 241 L CB -0.486 41.289 42.059 -0.472 0.000 0.901 241 L HN 0.524 nan 8.230 nan 0.000 0.433 242 I N -1.095 119.392 120.570 -0.137 0.000 2.252 242 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 242 I C 2.479 178.478 176.117 -0.197 0.000 1.102 242 I CA 1.311 62.523 61.300 -0.146 0.000 1.385 242 I CB -0.931 36.999 38.000 -0.115 0.000 1.064 242 I HN 0.341 nan 8.210 nan 0.000 0.414 243 G N -0.042 108.689 108.800 -0.115 0.000 2.440 243 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.218 243 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.218 243 G C 1.355 176.154 174.900 -0.167 0.000 1.154 243 G CA 0.999 46.016 45.100 -0.139 0.000 0.767 243 G HN 0.390 nan 8.290 nan 0.000 0.552 244 H N 0.149 119.157 119.070 -0.104 0.000 2.353 244 H HA -0.092 4.463 4.556 -0.000 0.000 0.300 244 H C 2.665 177.913 175.328 -0.133 0.000 1.090 244 H CA 1.896 57.909 56.048 -0.058 0.000 1.327 244 H CB -0.099 29.665 29.762 0.003 0.000 1.383 244 H HN 0.530 nan 8.280 nan 0.000 0.508 245 Q N 1.478 121.235 119.800 -0.071 0.000 2.181 245 Q HA -0.149 4.190 4.340 -0.000 0.000 0.205 245 Q C 1.614 177.452 176.000 -0.270 0.000 0.980 245 Q CA 1.806 57.523 55.803 -0.143 0.000 0.862 245 Q CB -0.028 28.622 28.738 -0.147 0.000 0.905 245 Q HN 0.323 nan 8.270 nan 0.000 0.429 246 K N -0.605 119.490 120.400 -0.508 0.000 2.137 246 K HA 0.027 4.346 4.320 -0.000 0.000 0.202 246 K C 1.898 178.095 176.600 -0.670 0.000 1.052 246 K CA 0.833 56.574 56.287 -0.910 0.000 0.961 246 K CB -0.114 31.213 32.500 -1.954 0.000 0.741 246 K HN 0.209 nan 8.250 nan 0.000 0.452 247 L N 1.078 122.104 121.223 -0.328 0.000 2.027 247 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 247 L C 2.142 179.009 176.870 -0.006 0.000 1.074 247 L CA 1.702 56.573 54.840 0.051 0.000 0.745 247 L CB -0.617 41.490 42.059 0.080 0.000 0.898 247 L HN 0.101 nan 8.230 nan 0.000 0.433 248 A N -0.421 122.370 122.820 -0.049 0.000 1.908 248 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 248 A C 2.422 179.984 177.584 -0.036 0.000 1.181 248 A CA 1.920 53.937 52.037 -0.034 0.000 0.627 248 A CB -1.171 17.818 19.000 -0.018 0.000 0.818 248 A HN 0.574 nan 8.150 nan 0.000 0.445 249 A N -0.602 122.182 122.820 -0.059 0.000 1.969 249 A HA 0.274 4.594 4.320 -0.000 0.000 0.218 249 A C 2.386 179.971 177.584 0.001 0.000 1.169 249 A CA 1.768 53.779 52.037 -0.043 0.000 0.635 249 A CB -0.696 18.258 19.000 -0.075 0.000 0.810 249 A HN 0.982 nan 8.150 nan 0.000 0.445 250 A N 0.102 122.946 122.820 0.041 0.000 1.970 250 A HA 0.298 4.618 4.320 -0.000 0.000 0.216 250 A C 1.323 178.949 177.584 0.071 0.000 1.170 250 A CA 0.760 52.864 52.037 0.110 0.000 0.645 250 A CB -0.621 18.547 19.000 0.280 0.000 0.816 250 A HN 0.764 nan 8.150 nan 0.000 0.447 251 I N -3.060 117.537 120.570 0.046 0.000 3.244 251 I HA 0.369 4.538 4.170 -0.000 0.000 0.314 251 I C 0.518 176.634 176.117 -0.001 0.000 1.043 251 I CA -0.379 60.934 61.300 0.022 0.000 1.099 251 I CB 0.580 38.576 38.000 -0.006 0.000 1.449 251 I HN 0.192 nan 8.210 nan 0.000 0.625 252 N N -0.404 118.290 118.700 -0.010 0.000 2.238 252 N HA 0.156 4.896 4.740 -0.000 0.000 0.235 252 N C -0.267 175.222 175.510 -0.035 0.000 1.209 252 N CA -0.228 52.811 53.050 -0.018 0.000 0.879 252 N CB 0.151 38.632 38.487 -0.009 0.000 1.136 252 N HN 0.864 nan 8.380 nan 0.000 0.517 253 T N -1.729 112.794 114.554 -0.052 0.000 2.598 253 T HA 0.491 4.841 4.350 -0.000 0.000 0.254 253 T C -0.205 174.443 174.700 -0.087 0.000 0.889 253 T CA -0.899 61.153 62.100 -0.081 0.000 1.091 253 T CB 1.006 69.819 68.868 -0.091 0.000 1.437 253 T HN -0.082 nan 8.240 nan 0.000 0.542 254 R N 0.490 120.929 120.500 -0.102 0.000 2.267 254 R HA 0.514 4.854 4.340 -0.000 0.000 0.319 254 R C -0.963 175.296 176.300 -0.067 0.000 1.067 254 R CA -0.583 55.469 56.100 -0.080 0.000 0.936 254 R CB 0.210 30.467 30.300 -0.072 0.000 1.006 254 R HN 0.307 nan 8.270 nan 0.000 0.452 255 L N 3.638 124.812 121.223 -0.082 0.000 2.312 255 L HA 0.323 4.663 4.340 -0.000 0.000 0.281 255 L C -0.618 176.178 176.870 -0.124 0.000 1.070 255 L CA -0.152 54.634 54.840 -0.089 0.000 0.805 255 L CB 1.129 43.169 42.059 -0.033 0.000 1.174 255 L HN 0.705 nan 8.230 nan 0.000 0.434 256 C N 2.658 121.840 119.300 -0.196 0.000 2.345 256 C HA 1.009 5.469 4.460 -0.000 0.000 0.370 256 C C 0.674 175.510 174.990 -0.256 0.000 1.209 256 C CA -0.118 58.710 59.018 -0.316 0.000 2.133 256 C CB 0.742 28.148 27.740 -0.556 0.000 2.293 256 C HN 1.020 nan 8.230 nan 0.000 0.544 257 G N -1.315 107.199 108.800 -0.477 0.000 2.606 257 G HA2 0.646 4.606 3.960 -0.000 0.000 0.300 257 G HA3 0.646 4.606 3.960 -0.000 0.000 0.300 257 G C -0.115 174.025 174.900 -1.266 0.000 1.360 257 G CA 0.130 44.623 45.100 -1.011 0.000 0.783 257 G HN 1.999 nan 8.290 nan 0.000 0.484 258 A N -1.070 120.484 122.820 -2.109 0.000 2.979 258 A HA -0.208 4.112 4.320 -0.000 0.000 0.260 258 A C 1.510 178.919 177.584 -0.291 0.000 1.282 258 A CA 2.191 53.481 52.037 -1.245 0.000 0.971 258 A CB -2.091 16.201 19.000 -1.181 0.000 1.124 258 A HN 1.324 nan 8.150 nan 0.000 0.826 259 E N -0.636 119.472 120.200 -0.154 0.000 2.097 259 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 259 E C 1.637 178.185 176.600 -0.086 0.000 1.000 259 E CA 1.818 58.174 56.400 -0.073 0.000 0.804 259 E CB -0.150 29.541 29.700 -0.015 0.000 0.740 259 E HN 0.860 nan 8.360 nan 0.000 0.454 260 M N 0.807 120.377 119.600 -0.051 0.000 2.383 260 M HA 0.083 4.562 4.480 -0.000 0.000 0.247 260 M C 0.570 176.762 176.300 -0.179 0.000 1.117 260 M CA -0.235 54.878 55.300 -0.313 0.000 0.995 260 M CB 0.769 32.998 32.600 -0.618 0.000 1.480 260 M HN -0.009 nan 8.290 nan 0.000 0.485 261 S N 0.724 116.443 115.700 0.032 0.000 2.632 261 S HA 0.502 4.971 4.470 -0.000 0.000 0.267 261 S C 0.242 174.917 174.600 0.125 0.000 1.276 261 S CA -0.470 57.831 58.200 0.168 0.000 0.998 261 S CB 1.151 64.514 63.200 0.272 0.000 0.953 261 S HN 0.342 nan 8.310 nan 0.000 0.547 262 T N -1.807 112.849 114.554 0.171 0.000 2.900 262 T HA 0.698 5.048 4.350 -0.000 0.000 0.295 262 T C -0.172 174.644 174.700 0.193 0.000 1.044 262 T CA 0.119 62.327 62.100 0.182 0.000 0.995 262 T CB 0.741 69.737 68.868 0.213 0.000 1.072 262 T HN 2.426 nan 8.240 nan 0.000 0.473 263 T N 0.202 114.860 114.554 0.174 0.000 0.541 263 T HA -0.192 4.157 4.350 -0.000 0.000 0.774 263 T C 0.869 175.556 174.700 -0.022 0.000 0.992 263 T CA 0.616 62.792 62.100 0.126 0.000 4.077 263 T CB -0.925 68.133 68.868 0.316 0.000 2.303 263 T HN 1.461 nan 8.240 nan 0.000 0.398 264 R N 1.058 121.412 120.500 -0.244 0.000 2.193 264 R HA 0.022 4.362 4.340 -0.000 0.000 0.229 264 R C 1.784 177.921 176.300 -0.270 0.000 1.110 264 R CA 1.995 57.914 56.100 -0.303 0.000 0.988 264 R CB -0.571 29.472 30.300 -0.429 0.000 0.871 264 R HN 0.652 nan 8.270 nan 0.000 0.458 265 F N 1.907 121.896 119.950 0.065 0.000 2.186 265 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 265 F C 2.267 178.121 175.800 0.089 0.000 1.090 265 F CA 1.123 59.164 58.000 0.069 0.000 1.307 265 F CB -0.337 38.706 39.000 0.072 0.000 1.019 265 F HN 0.052 nan 8.300 nan 0.000 0.489 266 E N 0.390 120.750 120.200 0.266 0.000 2.046 266 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 266 E C 2.505 179.292 176.600 0.311 0.000 0.982 266 E CA 0.861 57.430 56.400 0.281 0.000 0.800 266 E CB -0.377 29.511 29.700 0.313 0.000 0.756 266 E HN 0.329 nan 8.360 nan 0.000 0.449 267 A N 1.561 124.481 122.820 0.167 0.000 1.892 267 A HA -0.327 3.992 4.320 -0.000 0.000 0.218 267 A C 2.146 179.781 177.584 0.085 0.000 1.188 267 A CA 2.045 54.127 52.037 0.075 0.000 0.631 267 A CB -0.689 18.292 19.000 -0.032 0.000 0.822 267 A HN 0.246 nan 8.150 nan 0.000 0.447 268 Q N -0.767 119.069 119.800 0.060 0.000 2.084 268 Q HA -0.214 4.125 4.340 -0.000 0.000 0.202 268 Q C 2.116 178.148 176.000 0.053 0.000 0.978 268 Q CA 1.707 57.535 55.803 0.040 0.000 0.844 268 Q CB -0.178 28.596 28.738 0.061 0.000 0.898 268 Q HN 0.794 nan 8.270 nan 0.000 0.426 269 E N -0.583 119.674 120.200 0.095 0.000 2.077 269 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 269 E C 1.479 178.078 176.600 -0.001 0.000 0.989 269 E CA 1.243 57.664 56.400 0.036 0.000 0.800 269 E CB -0.197 29.512 29.700 0.016 0.000 0.746 269 E HN 0.487 nan 8.360 nan 0.000 0.452 270 W N 0.361 121.599 121.300 -0.102 0.000 2.335 270 W HA -0.213 4.447 4.660 -0.001 0.000 0.311 270 W C 2.239 178.654 176.519 -0.173 0.000 1.213 270 W CA 0.349 57.603 57.345 -0.153 0.000 1.274 270 W CB -0.462 28.892 29.460 -0.176 0.000 1.148 270 W HN 0.205 nan 8.180 nan 0.000 0.498 271 L N 0.386 121.627 121.223 0.030 0.000 2.017 271 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 271 L C 2.103 178.830 176.870 -0.237 0.000 1.073 271 L CA 1.921 56.633 54.840 -0.215 0.000 0.745 271 L CB -1.490 40.272 42.059 -0.495 0.000 0.894 271 L HN 0.063 nan 8.230 nan 0.000 0.432 272 E N -1.212 118.895 120.200 -0.155 0.000 2.106 272 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 272 E C 2.081 178.674 176.600 -0.012 0.000 0.984 272 E CA 1.061 57.455 56.400 -0.010 0.000 0.806 272 E CB 0.117 29.854 29.700 0.062 0.000 0.750 272 E HN 0.239 nan 8.360 nan 0.000 0.458 273 K N -0.603 119.767 120.400 -0.050 0.000 2.242 273 K HA -0.013 4.306 4.320 -0.000 0.000 0.200 273 K C 1.875 178.423 176.600 -0.088 0.000 1.050 273 K CA 1.362 57.601 56.287 -0.080 0.000 0.981 273 K CB 0.455 32.873 32.500 -0.137 0.000 0.795 273 K HN 0.136 nan 8.250 nan 0.000 0.477 274 T N -4.387 110.128 114.554 -0.065 0.000 2.971 274 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 274 T C 1.237 175.934 174.700 -0.006 0.000 1.022 274 T CA 0.308 62.387 62.100 -0.035 0.000 0.980 274 T CB 0.505 69.381 68.868 0.013 0.000 1.044 274 T HN 0.173 nan 8.240 nan 0.000 0.501 275 G N 3.305 112.099 108.800 -0.009 0.000 2.341 275 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.292 275 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.292 275 G C 0.215 175.115 174.900 -0.001 0.000 1.021 275 G CA 0.393 45.489 45.100 -0.007 0.000 0.905 275 G HN 1.158 nan 8.290 nan 0.000 0.508 276 I N -2.648 117.936 120.570 0.023 0.000 2.872 276 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 276 I C 1.174 177.266 176.117 -0.042 0.000 1.216 276 I CA 0.483 61.785 61.300 0.004 0.000 1.424 276 I CB 0.634 38.641 38.000 0.012 0.000 1.351 276 I HN -0.061 nan 8.210 nan 0.000 0.592 277 S N 3.059 118.721 115.700 -0.063 0.000 2.511 277 S HA 0.265 4.734 4.470 -0.000 0.000 0.214 277 S C 0.268 174.826 174.600 -0.069 0.000 0.997 277 S CA -0.201 57.964 58.200 -0.058 0.000 0.908 277 S CB 0.391 63.556 63.200 -0.059 0.000 0.803 277 S HN 0.507 nan 8.310 nan 0.000 0.504 278 V N 2.170 122.009 119.914 -0.125 0.000 2.525 278 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 278 V C -0.603 175.360 176.094 -0.218 0.000 1.034 278 V CA -0.714 61.495 62.300 -0.151 0.000 0.863 278 V CB 1.880 33.559 31.823 -0.241 0.000 0.999 278 V HN -0.020 nan 8.190 nan 0.000 0.423 279 V N 4.965 124.773 119.914 -0.176 0.000 2.481 279 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 279 V C 0.433 176.401 176.094 -0.210 0.000 1.042 279 V CA -0.180 61.981 62.300 -0.232 0.000 0.928 279 V CB 1.664 33.379 31.823 -0.180 0.000 0.986 279 V HN 0.990 nan 8.190 nan 0.000 0.462 280 Q N 1.494 121.139 119.800 -0.258 0.000 2.135 280 Q HA 0.222 4.562 4.340 -0.000 0.000 0.231 280 Q C 0.257 176.162 176.000 -0.159 0.000 0.817 280 Q CA -0.236 55.463 55.803 -0.173 0.000 1.073 280 Q CB 1.030 29.676 28.738 -0.153 0.000 1.176 280 Q HN 0.750 nan 8.270 nan 0.000 0.478 281 S N 2.443 118.024 115.700 -0.198 0.000 2.702 281 S HA -0.091 4.379 4.470 -0.000 0.000 0.314 281 S C -0.019 174.451 174.600 -0.216 0.000 1.244 281 S CA 0.489 58.584 58.200 -0.176 0.000 1.058 281 S CB 0.185 63.283 63.200 -0.170 0.000 0.783 281 S HN 0.253 nan 8.310 nan 0.000 0.503 282 D N 1.167 121.484 120.400 -0.139 0.000 2.304 282 D HA 0.130 4.770 4.640 -0.000 0.000 0.250 282 D C 0.711 176.927 176.300 -0.139 0.000 1.107 282 D CA -0.398 53.541 54.000 -0.102 0.000 0.885 282 D CB 0.450 41.263 40.800 0.021 0.000 1.192 282 D HN 0.517 nan 8.370 nan 0.000 0.436 283 Y N 2.378 122.627 120.300 -0.085 0.000 2.151 283 Y HA -0.256 4.294 4.550 -0.001 0.000 0.284 283 Y C 1.815 177.678 175.900 -0.062 0.000 1.166 283 Y CA 1.828 59.856 58.100 -0.120 0.000 1.163 283 Y CB -0.357 38.023 38.460 -0.133 0.000 0.974 283 Y HN 0.507 nan 8.280 nan 0.000 0.511 284 N N -0.955 117.812 118.700 0.113 0.000 2.251 284 N HA 0.149 4.888 4.740 -0.000 0.000 0.217 284 N C 0.831 176.331 175.510 -0.017 0.000 1.124 284 N CA 0.001 53.079 53.050 0.048 0.000 0.843 284 N CB 0.185 38.677 38.487 0.008 0.000 1.024 284 N HN 0.203 nan 8.380 nan 0.000 0.501 285 R N -0.715 119.779 120.500 -0.010 0.000 2.428 285 R HA 0.180 4.519 4.340 -0.000 0.000 0.193 285 R C 1.352 177.804 176.300 0.252 0.000 0.852 285 R CA 0.774 56.877 56.100 0.004 0.000 1.055 285 R CB -0.261 29.907 30.300 -0.220 0.000 1.343 285 R HN 0.409 nan 8.270 nan 0.000 0.655 286 C N -0.890 118.487 119.300 0.128 0.000 2.539 286 C HA 0.480 4.940 4.460 -0.000 0.000 0.268 286 C C 1.507 176.610 174.990 0.187 0.000 1.395 286 C CA 0.434 59.529 59.018 0.128 0.000 1.757 286 C CB -0.029 27.718 27.740 0.011 0.000 1.851 286 C HN 0.670 nan 8.230 nan 0.000 0.545 287 G N -0.724 108.218 108.800 0.236 0.000 2.813 287 G HA2 0.440 4.400 3.960 -0.000 0.000 0.194 287 G HA3 0.440 4.400 3.960 -0.000 0.000 0.194 287 G C 0.732 175.851 174.900 0.365 0.000 1.010 287 G CA 0.528 45.863 45.100 0.392 0.000 0.771 287 G HN 2.202 nan 8.290 nan 0.000 0.485 288 G N -1.430 107.473 108.800 0.172 0.000 2.466 288 G HA2 0.167 4.126 3.960 -0.000 0.000 0.316 288 G HA3 0.167 4.126 3.960 -0.000 0.000 0.316 288 G C 0.797 175.689 174.900 -0.012 0.000 1.270 288 G CA 0.236 45.413 45.100 0.128 0.000 0.982 288 G HN 1.158 nan 8.290 nan 0.000 0.506 289 V N 0.661 120.546 119.914 -0.048 0.000 2.392 289 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 289 V C 3.146 179.142 176.094 -0.163 0.000 1.059 289 V CA 3.273 65.423 62.300 -0.250 0.000 1.051 289 V CB -1.124 30.345 31.823 -0.590 0.000 0.658 289 V HN 0.945 nan 8.190 nan 0.000 0.455 290 T N -0.485 114.075 114.554 0.010 0.000 2.708 290 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 290 T C 1.928 176.484 174.700 -0.240 0.000 1.037 290 T CA 1.839 63.924 62.100 -0.026 0.000 1.146 290 T CB -0.178 68.716 68.868 0.044 0.000 0.865 290 T HN 0.509 nan 8.240 nan 0.000 0.435 291 E N 0.826 120.825 120.200 -0.335 0.000 2.107 291 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 291 E C 2.037 178.511 176.600 -0.211 0.000 0.982 291 E CA 0.604 56.797 56.400 -0.344 0.000 0.809 291 E CB -0.482 29.074 29.700 -0.239 0.000 0.756 291 E HN 0.412 nan 8.360 nan 0.000 0.459 292 L N 0.054 121.149 121.223 -0.213 0.000 2.079 292 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 292 L C 2.337 179.169 176.870 -0.064 0.000 1.081 292 L CA 0.910 55.598 54.840 -0.254 0.000 0.752 292 L CB -0.356 41.330 42.059 -0.622 0.000 0.896 292 L HN 0.254 nan 8.230 nan 0.000 0.433 293 L N -0.829 120.397 121.223 0.004 0.000 2.083 293 L HA -0.216 4.123 4.340 -0.000 0.000 0.209 293 L C 2.761 179.649 176.870 0.030 0.000 1.083 293 L CA 1.238 56.145 54.840 0.112 0.000 0.752 293 L CB -0.391 41.723 42.059 0.091 0.000 0.899 293 L HN 0.193 nan 8.230 nan 0.000 0.433 294 R N -0.043 120.426 120.500 -0.051 0.000 2.075 294 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 294 R C 2.274 178.538 176.300 -0.061 0.000 1.126 294 R CA 1.222 57.278 56.100 -0.074 0.000 0.963 294 R CB -0.296 29.913 30.300 -0.153 0.000 0.858 294 R HN 0.286 nan 8.270 nan 0.000 0.435 295 I N 0.682 121.207 120.570 -0.076 0.000 2.264 295 I HA -0.323 3.846 4.170 -0.000 0.000 0.248 295 I C 2.634 178.748 176.117 -0.005 0.000 1.111 295 I CA 1.237 62.503 61.300 -0.057 0.000 1.382 295 I CB -0.240 37.706 38.000 -0.090 0.000 1.060 295 I HN 0.279 nan 8.210 nan 0.000 0.418 296 M N 0.812 120.432 119.600 0.033 0.000 2.117 296 M HA -0.245 4.234 4.480 -0.000 0.000 0.262 296 M C 1.625 177.942 176.300 0.028 0.000 1.065 296 M CA 2.013 57.343 55.300 0.050 0.000 1.114 296 M CB -0.194 32.468 32.600 0.104 0.000 1.361 296 M HN 0.143 nan 8.290 nan 0.000 0.408 297 D N 0.514 120.936 120.400 0.037 0.000 2.144 297 D HA -0.079 4.560 4.640 -0.000 0.000 0.200 297 D C 1.947 178.291 176.300 0.073 0.000 0.978 297 D CA 1.394 55.423 54.000 0.048 0.000 0.833 297 D CB -0.339 40.483 40.800 0.037 0.000 0.961 297 D HN 0.481 nan 8.370 nan 0.000 0.470 298 I N 0.466 121.077 120.570 0.069 0.000 2.353 298 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 298 I C 2.373 178.620 176.117 0.218 0.000 1.119 298 I CA 0.486 61.870 61.300 0.139 0.000 1.417 298 I CB -0.125 37.927 38.000 0.087 0.000 1.078 298 I HN 0.036 nan 8.210 nan 0.000 0.421 299 C N 0.483 119.849 119.300 0.110 0.000 2.413 299 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 299 C C 2.774 177.823 174.990 0.098 0.000 1.248 299 C CA 1.097 60.169 59.018 0.090 0.000 1.742 299 C CB -1.004 26.747 27.740 0.018 0.000 2.017 299 C HN 0.529 nan 8.230 nan 0.000 0.481 300 E N 0.015 120.254 120.200 0.066 0.000 2.097 300 E HA -0.318 4.031 4.350 -0.000 0.000 0.196 300 E C 1.940 178.584 176.600 0.073 0.000 1.000 300 E CA 1.801 58.226 56.400 0.042 0.000 0.804 300 E CB -0.268 29.456 29.700 0.040 0.000 0.740 300 E HN 0.814 nan 8.360 nan 0.000 0.454 301 H N -0.568 118.514 119.070 0.021 0.000 2.352 301 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 301 H C 1.275 176.529 175.328 -0.123 0.000 1.097 301 H CA 2.346 58.359 56.048 -0.058 0.000 1.311 301 H CB -0.187 29.516 29.762 -0.098 0.000 1.377 301 H HN 0.282 nan 8.280 nan 0.000 0.504 302 H N -0.770 118.219 119.070 -0.134 0.000 2.539 302 H HA 0.111 4.667 4.556 -0.001 0.000 0.267 302 H C 0.657 175.914 175.328 -0.119 0.000 0.982 302 H CA 0.540 56.484 56.048 -0.174 0.000 1.146 302 H CB -0.030 29.698 29.762 -0.057 0.000 1.382 302 H HN 0.381 nan 8.280 nan 0.000 0.577 303 N N -0.080 118.615 118.700 -0.008 0.000 2.721 303 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 303 N C -0.826 174.689 175.510 0.007 0.000 1.072 303 N CA 0.563 53.607 53.050 -0.010 0.000 0.710 303 N CB -0.987 37.480 38.487 -0.033 0.000 0.993 303 N HN 0.500 nan 8.380 nan 0.000 0.547 304 A N -0.021 122.816 122.820 0.028 0.000 2.295 304 A HA 0.621 4.940 4.320 -0.000 0.000 0.318 304 A C 0.209 177.790 177.584 -0.005 0.000 1.134 304 A CA -0.488 51.551 52.037 0.005 0.000 0.827 304 A CB 0.770 19.767 19.000 -0.006 0.000 1.136 304 A HN 0.403 nan 8.150 nan 0.000 0.493 305 Q N -0.308 119.491 119.800 -0.001 0.000 2.227 305 Q HA 0.495 4.834 4.340 -0.000 0.000 0.245 305 Q C -1.312 174.692 176.000 0.007 0.000 0.926 305 Q CA -0.725 55.088 55.803 0.017 0.000 0.895 305 Q CB 1.791 30.577 28.738 0.079 0.000 1.230 305 Q HN 0.530 nan 8.270 nan 0.000 0.450 306 L N 2.420 123.657 121.223 0.023 0.000 2.316 306 L HA 0.416 4.756 4.340 -0.000 0.000 0.280 306 L C -1.235 175.682 176.870 0.077 0.000 1.006 306 L CA 0.115 54.971 54.840 0.026 0.000 0.836 306 L CB 1.032 43.125 42.059 0.056 0.000 1.221 306 L HN 0.656 nan 8.230 nan 0.000 0.418 307 M N 7.525 127.157 119.600 0.054 0.000 2.066 307 M HA 0.377 4.856 4.480 -0.000 0.000 0.264 307 M C -2.435 173.880 176.300 0.025 0.000 0.886 307 M CA -1.495 53.878 55.300 0.121 0.000 0.810 307 M CB 1.327 34.101 32.600 0.290 0.000 1.451 307 M HN 0.347 nan 8.290 nan 0.000 0.373 308 P HA -0.007 nan 4.420 nan 0.000 0.267 308 P C -0.582 176.634 177.300 -0.140 0.000 1.205 308 P CA 0.122 63.028 63.100 -0.324 0.000 0.765 308 P CB 0.219 31.314 31.700 -1.009 0.000 0.828 309 H N 3.269 122.255 119.070 -0.141 0.000 3.094 309 H HA 0.046 4.602 4.556 -0.001 0.000 0.320 309 H C 0.019 175.394 175.328 0.079 0.000 1.000 309 H CA 0.895 56.938 56.048 -0.010 0.000 1.413 309 H CB -0.001 29.747 29.762 -0.023 0.000 1.405 309 H HN 0.190 nan 8.280 nan 0.000 0.586 310 N N 5.906 124.380 118.700 -0.376 0.000 2.675 310 N HA 0.081 4.820 4.740 -0.000 0.000 0.254 310 N C -2.024 173.333 175.510 -0.254 0.000 1.224 310 N CA -0.591 52.350 53.050 -0.181 0.000 0.777 310 N CB 0.186 38.655 38.487 -0.029 0.000 1.256 310 N HN 0.703 nan 8.380 nan 0.000 0.531 311 W N 6.098 127.089 121.300 -0.515 0.000 2.162 311 W HA 0.363 5.023 4.660 -0.001 0.000 0.292 311 W C -0.933 175.462 176.519 -0.207 0.000 0.998 311 W CA -0.339 56.789 57.345 -0.361 0.000 1.570 311 W CB 0.524 29.762 29.460 -0.370 0.000 1.644 311 W HN 0.296 nan 8.180 nan 0.000 0.360 312 K N 0.509 120.724 120.400 -0.308 0.000 3.668 312 K HA 0.436 4.755 4.320 -0.000 0.000 0.305 312 K C -0.091 176.353 176.600 -0.260 0.000 1.158 312 K CA 0.131 56.298 56.287 -0.201 0.000 1.442 312 K CB 0.796 33.232 32.500 -0.106 0.000 3.241 312 K HN -0.053 nan 8.250 nan 0.000 0.985 313 T N -0.933 113.500 114.554 -0.201 0.000 2.888 313 T HA 0.369 4.719 4.350 -0.000 0.000 0.288 313 T C 0.827 175.407 174.700 -0.200 0.000 1.063 313 T CA -0.090 61.908 62.100 -0.170 0.000 1.010 313 T CB 1.569 70.382 68.868 -0.092 0.000 1.214 313 T HN 0.494 nan 8.240 nan 0.000 0.533 314 G N 0.373 109.072 108.800 -0.169 0.000 2.527 314 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.219 314 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.219 314 G C 1.348 176.177 174.900 -0.117 0.000 1.117 314 G CA 0.615 45.622 45.100 -0.155 0.000 0.759 314 G HN 0.690 nan 8.290 nan 0.000 0.556 315 I N 0.618 121.129 120.570 -0.099 0.000 2.163 315 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 315 I C 2.941 178.987 176.117 -0.120 0.000 1.081 315 I CA 1.485 62.742 61.300 -0.072 0.000 1.353 315 I CB -0.487 37.489 38.000 -0.040 0.000 1.054 315 I HN 0.056 nan 8.210 nan 0.000 0.407 316 T N 0.831 115.282 114.554 -0.171 0.000 2.833 316 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 316 T C 2.032 176.508 174.700 -0.374 0.000 1.054 316 T CA 1.252 63.188 62.100 -0.274 0.000 1.135 316 T CB -0.315 68.408 68.868 -0.241 0.000 0.869 316 T HN 0.459 nan 8.240 nan 0.000 0.466 317 A N 1.497 124.119 122.820 -0.329 0.000 1.940 317 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 317 A C 2.626 180.126 177.584 -0.139 0.000 1.176 317 A CA 1.859 53.669 52.037 -0.378 0.000 0.631 317 A CB -1.022 17.729 19.000 -0.415 0.000 0.814 317 A HN 0.521 nan 8.150 nan 0.000 0.446 318 A N -0.309 122.468 122.820 -0.072 0.000 1.930 318 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 318 A C 2.491 180.123 177.584 0.080 0.000 1.175 318 A CA 1.872 53.947 52.037 0.063 0.000 0.627 318 A CB -0.937 18.102 19.000 0.065 0.000 0.815 318 A HN 1.026 nan 8.150 nan 0.000 0.443 319 A N 0.032 122.791 122.820 -0.102 0.000 1.902 319 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 319 A C 2.507 179.961 177.584 -0.217 0.000 1.181 319 A CA 2.058 53.995 52.037 -0.167 0.000 0.623 319 A CB -1.056 17.755 19.000 -0.315 0.000 0.818 319 A HN 1.063 nan 8.150 nan 0.000 0.443 320 A N -0.064 122.470 122.820 -0.476 0.000 1.908 320 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 320 A C 2.254 179.910 177.584 0.120 0.000 1.181 320 A CA 1.679 53.580 52.037 -0.227 0.000 0.627 320 A CB -0.509 18.350 19.000 -0.236 0.000 0.818 320 A HN 0.575 nan 8.150 nan 0.000 0.445 321 R N -1.509 119.072 120.500 0.134 0.000 2.081 321 R HA -0.106 4.233 4.340 -0.000 0.000 0.235 321 R C 2.200 178.496 176.300 -0.007 0.000 1.131 321 R CA 1.456 57.609 56.100 0.090 0.000 0.960 321 R CB -0.531 29.813 30.300 0.073 0.000 0.856 321 R HN 0.685 nan 8.270 nan 0.000 0.436 322 H N -0.774 118.357 119.070 0.100 0.000 2.333 322 H HA -0.105 4.451 4.556 -0.000 0.000 0.302 322 H C 1.964 177.365 175.328 0.122 0.000 1.075 322 H CA 1.459 57.592 56.048 0.141 0.000 1.348 322 H CB -0.211 29.639 29.762 0.146 0.000 1.393 322 H HN 0.125 nan 8.280 nan 0.000 0.509 323 F N 1.373 121.396 119.950 0.122 0.000 2.102 323 F HA -0.069 4.457 4.527 -0.001 0.000 0.298 323 F C 2.563 178.408 175.800 0.074 0.000 1.105 323 F CA 1.472 59.528 58.000 0.093 0.000 1.239 323 F CB -0.559 38.546 39.000 0.176 0.000 0.991 323 F HN 0.057 nan 8.300 nan 0.000 0.474 324 G N -0.090 108.747 108.800 0.062 0.000 2.448 324 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 324 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 324 G C 1.550 176.366 174.900 -0.140 0.000 1.127 324 G CA 0.922 45.998 45.100 -0.040 0.000 0.766 324 G HN 0.442 nan 8.290 nan 0.000 0.552 325 I N 0.093 120.573 120.570 -0.150 0.000 3.059 325 I HA 0.100 4.270 4.170 -0.000 0.000 0.270 325 I C 2.198 178.205 176.117 -0.185 0.000 1.238 325 I CA 0.531 61.716 61.300 -0.192 0.000 1.478 325 I CB 0.471 38.293 38.000 -0.296 0.000 1.097 325 I HN 0.015 nan 8.210 nan 0.000 0.455 326 V N -0.920 118.872 119.914 -0.204 0.000 3.125 326 V HA 0.017 4.137 4.120 -0.000 0.000 0.249 326 V C 1.072 177.037 176.094 -0.216 0.000 1.113 326 V CA 0.365 62.560 62.300 -0.174 0.000 1.106 326 V CB 0.144 31.864 31.823 -0.171 0.000 0.768 326 V HN 0.445 nan 8.190 nan 0.000 0.468 327 C N 3.228 122.288 119.300 -0.400 0.000 2.365 327 C HA 0.160 4.620 4.460 -0.000 0.000 0.412 327 C C 2.121 176.983 174.990 -0.213 0.000 1.023 327 C CA -0.471 58.300 59.018 -0.413 0.000 1.287 327 C CB -1.855 25.536 27.740 -0.582 0.000 1.675 327 C HN 0.702 nan 8.230 nan 0.000 0.520 328 H N 3.755 122.737 119.070 -0.148 0.000 2.529 328 H HA -0.058 4.498 4.556 -0.001 0.000 0.277 328 H C 1.670 176.957 175.328 -0.068 0.000 0.999 328 H CA 1.439 57.427 56.048 -0.100 0.000 1.256 328 H CB -0.329 29.385 29.762 -0.079 0.000 1.402 328 H HN 0.818 nan 8.280 nan 0.000 0.566 329 I N -0.729 119.521 120.570 -0.534 0.000 3.291 329 I HA 0.121 4.290 4.170 -0.000 0.000 0.279 329 I C -0.156 175.884 176.117 -0.129 0.000 1.294 329 I CA 0.045 61.162 61.300 -0.304 0.000 1.428 329 I CB 0.065 37.886 38.000 -0.298 0.000 1.070 329 I HN -0.076 nan 8.210 nan 0.000 0.478 330 S N 1.513 117.147 115.700 -0.110 0.000 2.474 330 S HA 0.188 4.658 4.470 -0.000 0.000 0.321 330 S C 0.775 175.335 174.600 -0.067 0.000 1.080 330 S CA -0.558 57.620 58.200 -0.036 0.000 1.106 330 S CB 1.974 65.177 63.200 0.006 0.000 0.984 330 S HN 0.348 nan 8.310 nan 0.000 0.464 331 E N 2.477 122.615 120.200 -0.104 0.000 2.077 331 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 331 E C -0.656 175.655 176.600 -0.481 0.000 0.989 331 E CA 1.467 57.660 56.400 -0.344 0.000 0.800 331 E CB 0.179 29.597 29.700 -0.471 0.000 0.746 331 E HN 0.657 nan 8.360 nan 0.000 0.452 332 Y N -1.333 118.999 120.300 0.053 0.000 2.605 332 Y HA 0.418 4.968 4.550 -0.001 0.000 0.343 332 Y C -0.243 175.699 175.900 0.071 0.000 1.036 332 Y CA -1.306 56.818 58.100 0.039 0.000 1.065 332 Y CB 1.831 40.353 38.460 0.104 0.000 1.288 332 Y HN -0.173 nan 8.280 nan 0.000 0.481 333 V N -2.055 117.949 119.914 0.151 0.000 3.040 333 V HA 0.587 4.706 4.120 -0.000 0.000 0.312 333 V C -0.603 175.293 176.094 -0.331 0.000 1.115 333 V CA -1.365 60.969 62.300 0.057 0.000 0.998 333 V CB 1.806 33.710 31.823 0.135 0.000 1.042 333 V HN 0.822 nan 8.190 nan 0.000 0.433 334 E N 1.261 121.174 120.200 -0.478 0.000 2.384 334 E HA 0.279 4.629 4.350 -0.000 0.000 0.266 334 E C -1.842 174.557 176.600 -0.335 0.000 1.012 334 E CA -0.161 55.702 56.400 -0.896 0.000 0.901 334 E CB 0.655 30.112 29.700 -0.406 0.000 0.967 334 E HN 0.764 nan 8.360 nan 0.000 0.435 335 Y N 4.076 124.091 120.300 -0.475 0.000 2.421 335 Y HA 0.320 4.869 4.550 -0.001 0.000 0.339 335 Y C -1.454 174.472 175.900 0.043 0.000 0.996 335 Y CA -1.197 56.784 58.100 -0.198 0.000 1.046 335 Y CB 1.397 39.682 38.460 -0.292 0.000 1.226 335 Y HN 0.539 nan 8.280 nan 0.000 0.445 336 L N 6.782 127.915 121.223 -0.151 0.000 2.264 336 L HA 0.396 4.736 4.340 -0.000 0.000 0.287 336 L C -1.219 175.707 176.870 0.094 0.000 1.039 336 L CA -0.055 54.765 54.840 -0.032 0.000 0.829 336 L CB 0.015 41.785 42.059 -0.483 0.000 1.211 336 L HN 0.685 nan 8.230 nan 0.000 0.427 337 H N 6.524 125.850 119.070 0.426 0.000 2.472 337 H HA 0.434 4.989 4.556 -0.000 0.000 0.338 337 H C -2.092 173.303 175.328 0.111 0.000 1.133 337 H CA -1.918 54.341 56.048 0.353 0.000 1.216 337 H CB 2.388 32.396 29.762 0.409 0.000 1.497 337 H HN 0.447 nan 8.280 nan 0.000 0.500 338 P HA -0.112 nan 4.420 nan 0.000 0.222 338 P C 0.683 177.960 177.300 -0.039 0.000 1.147 338 P CA 0.853 63.883 63.100 -0.117 0.000 0.790 338 P CB 0.454 32.013 31.700 -0.236 0.000 0.780 339 D N -1.036 119.363 120.400 -0.003 0.000 2.265 339 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 339 D C 1.001 177.074 176.300 -0.379 0.000 0.977 339 D CA 1.074 54.862 54.000 -0.353 0.000 0.871 339 D CB -0.447 39.857 40.800 -0.826 0.000 0.925 339 D HN 0.276 nan 8.370 nan 0.000 0.485 340 F N -2.042 118.043 119.950 0.226 0.000 2.682 340 F HA 0.261 4.788 4.527 -0.001 0.000 0.308 340 F C 0.390 176.441 175.800 0.417 0.000 1.093 340 F CA -0.690 57.471 58.000 0.270 0.000 1.244 340 F CB 0.342 39.520 39.000 0.296 0.000 1.052 340 F HN -0.091 nan 8.300 nan 0.000 0.573 341 W N 0.599 122.013 121.300 0.189 0.000 3.439 341 W HA 0.235 4.895 4.660 -0.001 0.000 0.323 341 W C -0.918 175.621 176.519 0.033 0.000 1.174 341 W CA -0.544 56.886 57.345 0.141 0.000 1.224 341 W CB 1.448 30.958 29.460 0.082 0.000 1.348 341 W HN -0.239 nan 8.180 nan 0.000 0.498 342 N N 2.173 120.465 118.700 -0.680 0.000 2.251 342 N HA 0.166 4.906 4.740 -0.000 0.000 0.217 342 N C 0.796 175.959 175.510 -0.579 0.000 1.124 342 N CA 0.011 52.751 53.050 -0.517 0.000 0.843 342 N CB 0.482 38.749 38.487 -0.367 0.000 1.024 342 N HN 0.430 nan 8.380 nan 0.000 0.501 343 G N -0.616 107.700 108.800 -0.807 0.000 2.391 343 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.234 343 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.234 343 G C 0.974 175.803 174.900 -0.118 0.000 1.284 343 G CA -0.127 44.838 45.100 -0.226 0.000 0.873 343 G HN 0.151 nan 8.290 nan 0.000 0.549 344 T N 2.662 117.182 114.554 -0.057 0.000 2.684 344 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 344 T C 2.510 177.137 174.700 -0.123 0.000 1.036 344 T CA 1.182 63.240 62.100 -0.069 0.000 1.148 344 T CB -0.231 68.661 68.868 0.041 0.000 0.863 344 T HN 0.329 nan 8.240 nan 0.000 0.436 345 L N 0.678 121.888 121.223 -0.022 0.000 2.012 345 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 345 L C 3.002 179.800 176.870 -0.120 0.000 1.073 345 L CA 1.440 56.256 54.840 -0.039 0.000 0.748 345 L CB -1.331 40.752 42.059 0.039 0.000 0.891 345 L HN 0.300 nan 8.230 nan 0.000 0.431 346 T N -0.977 113.528 114.554 -0.082 0.000 2.699 346 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 346 T C 1.928 176.534 174.700 -0.156 0.000 1.036 346 T CA 1.296 63.331 62.100 -0.108 0.000 1.147 346 T CB -0.094 68.779 68.868 0.008 0.000 0.862 346 T HN 0.304 nan 8.240 nan 0.000 0.446 347 Q N 0.258 119.952 119.800 -0.177 0.000 2.212 347 Q HA 0.112 4.452 4.340 -0.000 0.000 0.199 347 Q C 1.980 177.817 176.000 -0.271 0.000 0.950 347 Q CA 1.133 56.814 55.803 -0.204 0.000 0.863 347 Q CB 0.063 28.685 28.738 -0.193 0.000 0.944 347 Q HN 0.618 nan 8.270 nan 0.000 0.465 348 Q N -1.017 118.542 119.800 -0.403 0.000 2.245 348 Q HA 0.119 4.459 4.340 -0.000 0.000 0.250 348 Q C 1.577 177.148 176.000 -0.715 0.000 0.830 348 Q CA -0.169 55.245 55.803 -0.647 0.000 0.950 348 Q CB 0.596 28.712 28.738 -1.038 0.000 1.124 348 Q HN 0.080 nan 8.270 nan 0.000 0.502 349 L N 1.005 121.950 121.223 -0.462 0.000 2.131 349 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 349 L C 0.855 177.660 176.870 -0.108 0.000 1.087 349 L CA 1.356 56.085 54.840 -0.185 0.000 0.767 349 L CB 0.194 42.232 42.059 -0.034 0.000 0.917 349 L HN 0.104 nan 8.230 nan 0.000 0.441 350 T N -2.428 112.047 114.554 -0.132 0.000 2.924 350 T HA 0.621 4.970 4.350 -0.000 0.000 0.291 350 T C -0.429 174.213 174.700 -0.097 0.000 1.045 350 T CA -0.766 61.281 62.100 -0.089 0.000 1.015 350 T CB 1.773 70.597 68.868 -0.074 0.000 1.103 350 T HN 0.015 nan 8.240 nan 0.000 0.496 351 L N 1.499 122.684 121.223 -0.063 0.000 2.313 351 L HA 0.549 4.888 4.340 -0.000 0.000 0.268 351 L C 1.118 177.964 176.870 -0.040 0.000 1.010 351 L CA -1.131 53.675 54.840 -0.058 0.000 0.814 351 L CB 1.216 43.251 42.059 -0.040 0.000 1.304 351 L HN 1.069 nan 8.230 nan 0.000 0.441 352 N N 1.306 119.982 118.700 -0.039 0.000 2.716 352 N HA -0.176 4.563 4.740 -0.000 0.000 0.250 352 N C -0.413 175.089 175.510 -0.013 0.000 1.033 352 N CA -0.049 52.989 53.050 -0.022 0.000 0.727 352 N CB -0.109 38.373 38.487 -0.008 0.000 0.950 352 N HN 0.630 nan 8.380 nan 0.000 0.541 353 E N 1.121 121.300 120.200 -0.035 0.000 2.529 353 E HA 0.041 4.391 4.350 -0.000 0.000 0.259 353 E C -1.803 174.813 176.600 0.027 0.000 0.966 353 E CA -0.544 55.840 56.400 -0.027 0.000 0.937 353 E CB 0.372 29.998 29.700 -0.122 0.000 0.923 353 E HN 0.400 nan 8.360 nan 0.000 0.468 354 P HA 0.049 nan 4.420 nan 0.000 0.268 354 P C -0.177 177.225 177.300 0.170 0.000 1.205 354 P CA -0.149 63.003 63.100 0.087 0.000 0.771 354 P CB 0.650 32.393 31.700 0.072 0.000 0.858 355 K N 2.610 123.069 120.400 0.098 0.000 2.168 355 K HA 0.302 4.621 4.320 -0.000 0.000 0.258 355 K C -0.178 176.396 176.600 -0.043 0.000 1.010 355 K CA -0.398 55.927 56.287 0.064 0.000 0.929 355 K CB 0.010 32.509 32.500 -0.002 0.000 0.998 355 K HN 0.339 nan 8.250 nan 0.000 0.479 356 I N 4.497 124.927 120.570 -0.233 0.000 2.396 356 I HA 0.219 4.388 4.170 -0.000 0.000 0.289 356 I C -0.297 175.738 176.117 -0.137 0.000 1.056 356 I CA -0.041 61.116 61.300 -0.237 0.000 1.365 356 I CB 0.395 38.114 38.000 -0.469 0.000 1.407 356 I HN 0.391 nan 8.210 nan 0.000 0.509 357 I N 6.011 126.539 120.570 -0.070 0.000 2.439 357 I HA 0.198 4.368 4.170 -0.000 0.000 0.283 357 I C -0.142 175.962 176.117 -0.023 0.000 1.023 357 I CA -0.371 60.901 61.300 -0.046 0.000 1.100 357 I CB 1.437 39.417 38.000 -0.034 0.000 1.238 357 I HN 0.570 nan 8.210 nan 0.000 0.445 358 D N 5.305 125.694 120.400 -0.018 0.000 2.751 358 D HA -0.202 4.438 4.640 -0.000 0.000 0.233 358 D C 1.170 177.485 176.300 0.026 0.000 1.149 358 D CA 1.772 55.773 54.000 0.001 0.000 0.682 358 D CB -0.677 40.123 40.800 0.001 0.000 1.068 358 D HN 1.124 nan 8.370 nan 0.000 0.429 359 G N -2.256 106.568 108.800 0.040 0.000 2.184 359 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.264 359 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.264 359 G C 0.434 175.422 174.900 0.147 0.000 0.975 359 G CA 0.799 45.975 45.100 0.127 0.000 0.642 359 G HN 1.391 nan 8.290 nan 0.000 0.536 360 A N -0.431 122.427 122.820 0.063 0.000 2.337 360 A HA 0.912 5.232 4.320 -0.000 0.000 0.331 360 A C -0.202 177.378 177.584 -0.006 0.000 1.137 360 A CA -0.223 51.827 52.037 0.022 0.000 0.807 360 A CB 1.292 20.288 19.000 -0.006 0.000 1.250 360 A HN 1.792 nan 8.150 nan 0.000 0.468 361 I N -0.776 119.763 120.570 -0.053 0.000 2.498 361 I HA 0.550 4.719 4.170 -0.000 0.000 0.290 361 I C -0.484 175.591 176.117 -0.070 0.000 1.032 361 I CA -0.490 60.768 61.300 -0.069 0.000 1.073 361 I CB 1.780 39.704 38.000 -0.126 0.000 1.251 361 I HN 0.483 nan 8.210 nan 0.000 0.426 362 E N 5.400 125.573 120.200 -0.045 0.000 2.452 362 E HA 0.141 4.490 4.350 -0.000 0.000 0.261 362 E C -0.715 175.849 176.600 -0.059 0.000 0.987 362 E CA 0.027 56.398 56.400 -0.048 0.000 0.926 362 E CB 1.398 31.084 29.700 -0.023 0.000 0.934 362 E HN 0.507 nan 8.360 nan 0.000 0.452 363 V N 3.398 123.251 119.914 -0.102 0.000 2.333 363 V HA 0.136 4.255 4.120 -0.000 0.000 0.274 363 V C 0.554 176.617 176.094 -0.052 0.000 1.028 363 V CA -0.745 61.469 62.300 -0.143 0.000 0.851 363 V CB 0.995 32.638 31.823 -0.299 0.000 1.000 363 V HN 0.655 nan 8.190 nan 0.000 0.456 364 S N 2.452 118.169 115.700 0.028 0.000 2.603 364 S HA 0.192 4.662 4.470 -0.000 0.000 0.268 364 S C 0.669 175.391 174.600 0.203 0.000 1.317 364 S CA -0.364 57.894 58.200 0.096 0.000 1.012 364 S CB 0.978 64.233 63.200 0.092 0.000 0.926 364 S HN 0.829 nan 8.310 nan 0.000 0.539 365 D N -0.530 119.976 120.400 0.177 0.000 2.324 365 D HA 0.021 4.661 4.640 -0.000 0.000 0.235 365 D C -0.135 176.231 176.300 0.111 0.000 1.095 365 D CA -0.119 53.988 54.000 0.179 0.000 0.871 365 D CB -0.318 40.563 40.800 0.135 0.000 0.906 365 D HN 0.458 nan 8.370 nan 0.000 0.522 366 K N 1.557 122.028 120.400 0.118 0.000 2.448 366 K HA 0.148 4.467 4.320 -0.000 0.000 0.278 366 K C -2.328 174.310 176.600 0.064 0.000 1.009 366 K CA -1.299 55.036 56.287 0.080 0.000 0.995 366 K CB 0.306 32.853 32.500 0.077 0.000 0.917 366 K HN 0.001 nan 8.250 nan 0.000 0.481 367 P HA -0.125 nan 4.420 nan 0.000 0.266 367 P C 0.498 177.777 177.300 -0.035 0.000 1.193 367 P CA 0.844 63.934 63.100 -0.016 0.000 0.770 367 P CB 0.528 32.215 31.700 -0.023 0.000 0.836 368 G N 1.719 110.479 108.800 -0.067 0.000 2.564 368 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 368 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 368 G C 0.747 175.499 174.900 -0.247 0.000 1.242 368 G CA 0.134 45.173 45.100 -0.100 0.000 0.951 368 G HN 0.488 nan 8.290 nan 0.000 0.564 369 L N 1.967 123.067 121.223 -0.206 0.000 2.478 369 L HA 0.323 4.663 4.340 -0.000 0.000 0.223 369 L C 2.286 179.157 176.870 0.001 0.000 1.140 369 L CA 1.019 55.696 54.840 -0.273 0.000 0.842 369 L CB -0.601 41.397 42.059 -0.102 0.000 0.953 369 L HN 2.060 nan 8.230 nan 0.000 0.452 370 G N 1.383 110.203 108.800 0.033 0.000 2.225 370 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 370 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 370 G C 0.028 174.974 174.900 0.077 0.000 1.060 370 G CA -0.161 44.998 45.100 0.097 0.000 0.833 370 G HN 0.298 nan 8.290 nan 0.000 0.498 371 I N 0.003 120.602 120.570 0.048 0.000 2.395 371 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 371 I C 0.633 176.774 176.117 0.041 0.000 1.023 371 I CA -0.312 61.014 61.300 0.045 0.000 1.350 371 I CB 1.492 39.520 38.000 0.048 0.000 1.409 371 I HN 0.249 nan 8.210 nan 0.000 0.507 372 E N 6.634 126.851 120.200 0.029 0.000 2.070 372 E HA 0.318 4.668 4.350 -0.000 0.000 0.261 372 E C -1.131 175.474 176.600 0.007 0.000 0.926 372 E CA -0.764 55.649 56.400 0.022 0.000 0.760 372 E CB 0.897 30.604 29.700 0.012 0.000 1.133 372 E HN 0.405 nan 8.360 nan 0.000 0.420 373 L N 4.119 125.352 121.223 0.018 0.000 2.395 373 L HA 0.302 4.642 4.340 -0.000 0.000 0.269 373 L C -0.053 176.788 176.870 -0.049 0.000 1.133 373 L CA -0.131 54.696 54.840 -0.022 0.000 0.812 373 L CB 1.017 43.056 42.059 -0.035 0.000 1.125 373 L HN 0.456 nan 8.230 nan 0.000 0.452 374 N N 4.515 123.184 118.700 -0.051 0.000 2.807 374 N HA 0.081 4.821 4.740 -0.000 0.000 0.259 374 N C 1.045 176.532 175.510 -0.038 0.000 1.149 374 N CA -0.200 52.837 53.050 -0.021 0.000 1.042 374 N CB 0.062 38.550 38.487 0.002 0.000 1.367 374 N HN 0.555 nan 8.380 nan 0.000 0.516 375 I N 1.047 121.551 120.570 -0.111 0.000 2.145 375 I HA -0.302 3.867 4.170 -0.000 0.000 0.244 375 I C 1.760 177.820 176.117 -0.095 0.000 1.075 375 I CA 1.342 62.526 61.300 -0.193 0.000 1.332 375 I CB -0.737 37.196 38.000 -0.111 0.000 1.033 375 I HN 0.523 nan 8.210 nan 0.000 0.410 376 E N 0.428 120.618 120.200 -0.017 0.000 2.058 376 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 376 E C 2.206 178.823 176.600 0.029 0.000 0.997 376 E CA 1.491 57.898 56.400 0.011 0.000 0.801 376 E CB -0.379 29.340 29.700 0.032 0.000 0.746 376 E HN 0.424 nan 8.360 nan 0.000 0.450 377 F N 1.466 121.370 119.950 -0.076 0.000 2.095 377 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 377 F C 2.173 177.925 175.800 -0.080 0.000 1.104 377 F CA 1.155 59.113 58.000 -0.071 0.000 1.232 377 F CB -0.214 38.743 39.000 -0.072 0.000 0.987 377 F HN -0.210 nan 8.300 nan 0.000 0.475 378 V N 0.184 120.027 119.914 -0.119 0.000 2.358 378 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 378 V C 2.206 178.182 176.094 -0.196 0.000 1.047 378 V CA 2.164 64.333 62.300 -0.219 0.000 1.035 378 V CB -0.789 30.877 31.823 -0.263 0.000 0.658 378 V HN 0.312 nan 8.190 nan 0.000 0.452 379 E N -0.287 119.830 120.200 -0.138 0.000 2.153 379 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 379 E C 2.330 178.867 176.600 -0.106 0.000 0.988 379 E CA 1.210 57.566 56.400 -0.074 0.000 0.811 379 E CB -0.120 29.563 29.700 -0.028 0.000 0.746 379 E HN 0.635 nan 8.360 nan 0.000 0.466 380 Q N 0.046 119.748 119.800 -0.163 0.000 2.002 380 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 380 Q C 2.466 178.331 176.000 -0.226 0.000 0.988 380 Q CA 2.254 57.947 55.803 -0.185 0.000 0.843 380 Q CB 0.000 28.606 28.738 -0.220 0.000 0.908 380 Q HN 0.327 nan 8.270 nan 0.000 0.420 381 V N -2.125 117.566 119.914 -0.373 0.000 2.719 381 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 381 V C 2.187 178.179 176.094 -0.170 0.000 1.065 381 V CA 1.666 63.771 62.300 -0.324 0.000 1.086 381 V CB -1.149 30.371 31.823 -0.505 0.000 0.700 381 V HN 0.461 nan 8.190 nan 0.000 0.467 382 T N -2.622 111.851 114.554 -0.134 0.000 2.894 382 T HA 0.345 4.695 4.350 -0.000 0.000 0.258 382 T C 1.939 176.617 174.700 -0.037 0.000 1.043 382 T CA 1.688 63.754 62.100 -0.057 0.000 1.141 382 T CB 0.089 68.948 68.868 -0.016 0.000 0.873 382 T HN 1.450 nan 8.240 nan 0.000 0.449 383 G N 0.499 109.274 108.800 -0.043 0.000 2.258 383 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.233 383 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.233 383 G C 0.146 175.042 174.900 -0.007 0.000 1.006 383 G CA 0.672 45.757 45.100 -0.025 0.000 0.620 383 G HN 1.329 nan 8.290 nan 0.000 0.511 384 H N 1.717 120.791 119.070 0.006 0.000 2.459 384 H HA 0.754 5.310 4.556 -0.000 0.000 0.332 384 H C 0.624 175.982 175.328 0.050 0.000 1.094 384 H CA -0.007 56.054 56.048 0.023 0.000 1.224 384 H CB 0.785 30.562 29.762 0.024 0.000 1.449 384 H HN 0.592 nan 8.280 nan 0.000 0.484 385 K N 2.633 123.063 120.400 0.050 0.000 2.295 385 K HA 0.176 4.496 4.320 -0.000 0.000 0.270 385 K C -0.570 176.117 176.600 0.146 0.000 1.011 385 K CA -0.421 55.917 56.287 0.085 0.000 0.953 385 K CB 0.934 33.468 32.500 0.057 0.000 0.956 385 K HN 0.376 nan 8.250 nan 0.000 0.477 386 F N 0.000 119.925 119.950 -0.042 0.000 2.286 386 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 386 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 386 F CB 0.000 38.958 39.000 -0.071 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574