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 1h28_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.611 174.600 0.019 0.000 1.055 0 S CA 0.000 58.203 58.200 0.004 0.000 1.107 0 S CB 0.000 63.222 63.200 0.036 0.000 0.593 1 M N 2.954 122.556 119.600 0.003 0.000 2.659 1 M HA 0.298 4.778 4.480 -0.000 0.000 0.243 1 M C 1.911 178.191 176.300 -0.033 0.000 1.111 1 M CA 1.003 56.298 55.300 -0.008 0.000 1.070 1 M CB -1.416 31.088 32.600 -0.159 0.000 1.525 1 M HN 0.757 nan 8.290 nan 0.000 0.517 2 E N 1.196 121.360 120.200 -0.060 0.000 2.130 2 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 2 E C 0.706 177.223 176.600 -0.139 0.000 0.998 2 E CA 1.370 57.721 56.400 -0.083 0.000 0.806 2 E CB 0.088 29.744 29.700 -0.072 0.000 0.738 2 E HN 0.446 nan 8.360 nan 0.000 0.459 3 N N -0.494 118.058 118.700 -0.247 0.000 2.398 3 N HA 0.065 4.805 4.740 -0.000 0.000 0.188 3 N C -0.850 174.327 175.510 -0.554 0.000 1.122 3 N CA 0.359 53.158 53.050 -0.419 0.000 0.866 3 N CB 0.144 38.272 38.487 -0.598 0.000 0.970 3 N HN 0.041 nan 8.380 nan 0.000 0.462 4 F N 0.406 120.287 119.950 -0.115 0.000 2.495 4 F HA 0.431 4.958 4.527 -0.000 0.000 0.327 4 F C 0.463 176.185 175.800 -0.129 0.000 1.103 4 F CA -1.025 56.900 58.000 -0.125 0.000 0.949 4 F CB 1.673 40.575 39.000 -0.163 0.000 1.142 4 F HN -0.279 nan 8.300 nan 0.000 0.457 5 Q N 2.547 122.394 119.800 0.078 0.000 2.306 5 Q HA 0.446 4.786 4.340 -0.000 0.000 0.265 5 Q C -1.208 174.783 176.000 -0.014 0.000 1.022 5 Q CA -0.772 55.031 55.803 0.001 0.000 0.853 5 Q CB 1.608 30.337 28.738 -0.016 0.000 1.327 5 Q HN 0.460 nan 8.270 nan 0.000 0.449 6 K N 2.315 122.676 120.400 -0.066 0.000 2.183 6 K HA 0.290 4.609 4.320 -0.000 0.000 0.274 6 K C -0.051 176.529 176.600 -0.033 0.000 1.009 6 K CA -0.375 55.862 56.287 -0.084 0.000 0.888 6 K CB 1.647 34.023 32.500 -0.207 0.000 1.078 6 K HN 0.450 nan 8.250 nan 0.000 0.459 7 V N 1.820 121.727 119.914 -0.013 0.000 2.339 7 V HA -0.098 4.021 4.120 -0.000 0.000 0.234 7 V C 0.570 176.685 176.094 0.034 0.000 1.053 7 V CA 0.971 63.265 62.300 -0.010 0.000 1.042 7 V CB -0.314 31.477 31.823 -0.054 0.000 0.678 7 V HN 0.906 nan 8.190 nan 0.000 0.475 8 E N -1.087 119.160 120.200 0.078 0.000 2.449 8 E HA 0.437 4.787 4.350 -0.000 0.000 0.278 8 E C -1.489 175.232 176.600 0.201 0.000 0.992 8 E CA -1.063 55.410 56.400 0.121 0.000 0.807 8 E CB 1.482 31.219 29.700 0.062 0.000 1.350 8 E HN 0.070 nan 8.360 nan 0.000 0.462 9 K N 0.999 121.485 120.400 0.144 0.000 2.412 9 K HA 0.190 4.510 4.320 -0.000 0.000 0.281 9 K C 0.292 176.894 176.600 0.003 0.000 1.027 9 K CA 0.248 56.534 56.287 -0.002 0.000 0.989 9 K CB 0.706 33.183 32.500 -0.039 0.000 0.935 9 K HN 0.488 nan 8.250 nan 0.000 0.475 10 I N 0.534 121.092 120.570 -0.019 0.000 3.616 10 I HA 0.100 4.270 4.170 -0.000 0.000 0.296 10 I C 1.048 177.158 176.117 -0.012 0.000 1.226 10 I CA 0.016 61.338 61.300 0.037 0.000 1.394 10 I CB 0.698 38.772 38.000 0.123 0.000 1.171 10 I HN 0.691 nan 8.210 nan 0.000 0.442 11 G N 0.553 109.317 108.800 -0.060 0.000 2.646 11 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 11 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 11 G C -1.827 173.009 174.900 -0.108 0.000 1.445 11 G CA -0.245 44.814 45.100 -0.068 0.000 0.814 11 G HN 0.016 nan 8.290 nan 0.000 0.495 12 E N -1.444 118.704 120.200 -0.087 0.000 2.445 12 E HA 0.758 5.108 4.350 -0.000 0.000 0.273 12 E C 0.463 177.023 176.600 -0.067 0.000 0.961 12 E CA 0.036 56.381 56.400 -0.092 0.000 0.807 12 E CB 2.082 31.734 29.700 -0.079 0.000 1.362 12 E HN 1.267 nan 8.360 nan 0.000 0.453 13 G N -0.038 108.726 108.800 -0.061 0.000 2.123 13 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.100 13 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.100 13 G C 0.953 175.797 174.900 -0.093 0.000 1.023 13 G CA 0.744 45.803 45.100 -0.068 0.000 1.101 13 G HN 0.743 nan 8.290 nan 0.000 0.331 14 T N -0.113 114.395 114.554 -0.077 0.000 2.327 14 T HA -0.213 4.137 4.350 -0.000 0.000 0.228 14 T C 1.620 176.123 174.700 -0.328 0.000 1.459 14 T CA 2.742 64.746 62.100 -0.160 0.000 1.258 14 T CB -0.561 68.357 68.868 0.083 0.000 0.865 14 T HN 0.712 nan 8.240 nan 0.000 0.390 15 Y N 1.479 121.770 120.300 -0.015 0.000 2.707 15 Y HA 0.671 5.221 4.550 -0.000 0.000 0.249 15 Y C 0.977 176.861 175.900 -0.026 0.000 1.166 15 Y CA -0.648 57.441 58.100 -0.017 0.000 1.184 15 Y CB 0.790 39.241 38.460 -0.015 0.000 1.240 15 Y HN 0.835 nan 8.280 nan 0.000 0.547 16 G N -0.731 108.123 108.800 0.091 0.000 2.649 16 G HA2 0.593 4.553 3.960 -0.000 0.000 0.290 16 G HA3 0.593 4.553 3.960 -0.000 0.000 0.290 16 G C -1.631 173.258 174.900 -0.018 0.000 1.426 16 G CA -0.643 44.483 45.100 0.042 0.000 0.794 16 G HN -0.140 nan 8.290 nan 0.000 0.483 17 V N -1.128 118.747 119.914 -0.065 0.000 3.267 17 V HA 0.827 4.946 4.120 -0.000 0.000 0.317 17 V C -0.180 175.748 176.094 -0.278 0.000 1.131 17 V CA -0.718 61.446 62.300 -0.227 0.000 1.031 17 V CB 1.847 33.443 31.823 -0.378 0.000 1.159 17 V HN 0.651 nan 8.190 nan 0.000 0.454 18 V N 0.084 119.753 119.914 -0.408 0.000 2.841 18 V HA 0.528 4.647 4.120 -0.000 0.000 0.310 18 V C -1.668 174.221 176.094 -0.342 0.000 1.090 18 V CA -0.691 61.463 62.300 -0.243 0.000 0.930 18 V CB 1.818 33.606 31.823 -0.058 0.000 1.014 18 V HN 0.737 nan 8.190 nan 0.000 0.425 19 Y N 1.715 122.073 120.300 0.097 0.000 2.373 19 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 19 Y C 0.279 176.210 175.900 0.052 0.000 0.979 19 Y CA -0.770 57.368 58.100 0.063 0.000 1.080 19 Y CB 2.101 40.588 38.460 0.045 0.000 1.190 19 Y HN 0.515 nan 8.280 nan 0.000 0.446 20 K N 2.765 123.264 120.400 0.164 0.000 2.436 20 K HA 0.501 4.820 4.320 -0.000 0.000 0.282 20 K C -0.742 175.844 176.600 -0.023 0.000 1.044 20 K CA 0.072 56.321 56.287 -0.063 0.000 1.028 20 K CB 0.241 32.587 32.500 -0.257 0.000 0.919 20 K HN 0.758 nan 8.250 nan 0.000 0.474 21 A N 4.838 127.627 122.820 -0.053 0.000 2.365 21 A HA 0.513 4.833 4.320 -0.000 0.000 0.318 21 A C -0.931 176.664 177.584 0.018 0.000 1.091 21 A CA -0.838 51.190 52.037 -0.014 0.000 0.763 21 A CB 1.266 20.228 19.000 -0.063 0.000 1.248 21 A HN 0.850 nan 8.150 nan 0.000 0.442 22 R N 1.368 121.913 120.500 0.076 0.000 2.589 22 R HA 0.355 4.695 4.340 -0.000 0.000 0.293 22 R C -0.795 175.621 176.300 0.193 0.000 0.963 22 R CA -0.648 55.504 56.100 0.087 0.000 0.905 22 R CB 1.052 31.363 30.300 0.018 0.000 1.144 22 R HN 0.819 nan 8.270 nan 0.000 0.459 23 N N 2.396 121.181 118.700 0.142 0.000 2.456 23 N HA 0.102 4.841 4.740 -0.000 0.000 0.288 23 N C -0.193 175.250 175.510 -0.112 0.000 1.059 23 N CA -0.002 53.014 53.050 -0.057 0.000 0.946 23 N CB 1.490 39.944 38.487 -0.055 0.000 1.150 23 N HN 0.570 nan 8.380 nan 0.000 0.479 24 K N 2.681 122.971 120.400 -0.185 0.000 2.365 24 K HA 0.173 4.493 4.320 -0.000 0.000 0.197 24 K C 1.164 177.692 176.600 -0.119 0.000 1.042 24 K CA 0.555 56.766 56.287 -0.126 0.000 0.987 24 K CB 0.419 32.843 32.500 -0.128 0.000 0.779 24 K HN 0.516 nan 8.250 nan 0.000 0.484 25 L N -0.084 121.048 121.223 -0.153 0.000 2.463 25 L HA 0.019 4.358 4.340 -0.000 0.000 0.219 25 L C 1.831 178.651 176.870 -0.083 0.000 1.088 25 L CA 0.814 55.583 54.840 -0.118 0.000 0.849 25 L CB 0.199 42.173 42.059 -0.142 0.000 1.012 25 L HN 0.220 nan 8.230 nan 0.000 0.468 26 T N -5.998 108.509 114.554 -0.079 0.000 2.964 26 T HA 0.327 4.677 4.350 -0.000 0.000 0.250 26 T C 1.428 176.115 174.700 -0.023 0.000 0.982 26 T CA 0.614 62.687 62.100 -0.045 0.000 0.959 26 T CB 1.212 70.057 68.868 -0.039 0.000 1.141 26 T HN 0.239 nan 8.240 nan 0.000 0.494 27 G N 1.446 110.233 108.800 -0.022 0.000 2.232 27 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 27 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 27 G C -0.109 174.802 174.900 0.019 0.000 0.996 27 G CA 0.077 45.174 45.100 -0.005 0.000 0.626 27 G HN 0.740 nan 8.290 nan 0.000 0.509 28 E N 0.782 121.003 120.200 0.036 0.000 2.415 28 E HA 0.381 4.731 4.350 -0.000 0.000 0.263 28 E C 0.167 176.826 176.600 0.100 0.000 0.995 28 E CA -0.147 56.298 56.400 0.075 0.000 0.915 28 E CB 0.693 30.452 29.700 0.099 0.000 0.951 28 E HN 0.176 nan 8.360 nan 0.000 0.449 29 V N 6.133 126.099 119.914 0.086 0.000 2.383 29 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 29 V C 0.237 176.409 176.094 0.130 0.000 1.036 29 V CA -0.355 61.979 62.300 0.056 0.000 0.889 29 V CB 0.837 32.659 31.823 -0.003 0.000 0.985 29 V HN 0.516 nan 8.190 nan 0.000 0.459 30 V N 2.466 122.441 119.914 0.102 0.000 3.160 30 V HA 1.033 5.153 4.120 -0.000 0.000 0.310 30 V C -0.196 176.029 176.094 0.219 0.000 1.181 30 V CA -0.878 61.531 62.300 0.180 0.000 1.047 30 V CB 2.190 34.062 31.823 0.081 0.000 1.068 30 V HN 1.028 nan 8.190 nan 0.000 0.441 31 A N 2.582 125.590 122.820 0.314 0.000 2.276 31 A HA 0.854 5.174 4.320 -0.000 0.000 0.316 31 A C -0.666 177.053 177.584 0.225 0.000 1.229 31 A CA -0.616 51.614 52.037 0.323 0.000 0.851 31 A CB 0.354 19.567 19.000 0.354 0.000 1.165 31 A HN 0.974 nan 8.150 nan 0.000 0.513 32 L N 1.944 123.285 121.223 0.197 0.000 2.329 32 L HA 0.540 4.879 4.340 -0.000 0.000 0.279 32 L C 0.223 177.257 176.870 0.273 0.000 1.014 32 L CA -0.479 54.466 54.840 0.175 0.000 0.814 32 L CB 2.000 44.136 42.059 0.129 0.000 1.257 32 L HN 0.770 nan 8.230 nan 0.000 0.424 33 K N 4.006 124.551 120.400 0.242 0.000 2.530 33 K HA 0.213 4.533 4.320 -0.000 0.000 0.230 33 K C -0.479 176.191 176.600 0.117 0.000 1.002 33 K CA -0.682 55.722 56.287 0.195 0.000 1.014 33 K CB 0.755 33.410 32.500 0.259 0.000 1.286 33 K HN 0.465 nan 8.250 nan 0.000 0.480 34 K N 4.483 124.948 120.400 0.108 0.000 2.416 34 K HA 0.093 4.413 4.320 -0.000 0.000 0.283 34 K C -0.789 175.724 176.600 -0.145 0.000 1.037 34 K CA 0.085 56.236 56.287 -0.227 0.000 0.995 34 K CB 0.473 32.861 32.500 -0.186 0.000 0.938 34 K HN 0.495 nan 8.250 nan 0.000 0.475 35 I N 5.399 125.844 120.570 -0.207 0.000 2.464 35 I HA 0.205 4.375 4.170 -0.000 0.000 0.277 35 I C 0.057 176.101 176.117 -0.122 0.000 1.040 35 I CA -0.797 60.444 61.300 -0.098 0.000 1.153 35 I CB 1.113 39.063 38.000 -0.083 0.000 1.274 35 I HN 0.634 nan 8.210 nan 0.000 0.469 36 R N 5.200 125.658 120.500 -0.070 0.000 2.583 36 R HA 0.121 4.461 4.340 -0.000 0.000 0.274 36 R C 0.195 176.474 176.300 -0.034 0.000 0.998 36 R CA 0.472 56.545 56.100 -0.045 0.000 1.081 36 R CB 0.752 31.057 30.300 0.008 0.000 0.940 36 R HN 0.619 nan 8.270 nan 0.000 0.413 37 L N 1.290 122.492 121.223 -0.034 0.000 2.675 37 L HA 0.321 4.661 4.340 -0.000 0.000 0.190 37 L C -0.442 176.425 176.870 -0.004 0.000 1.372 37 L CA -0.498 54.325 54.840 -0.029 0.000 2.736 37 L CB 0.217 42.259 42.059 -0.028 0.000 2.582 37 L HN 0.561 nan 8.230 nan 0.000 1.043 38 D N -0.797 119.602 120.400 -0.001 0.000 6.886 38 D HA -0.096 4.544 4.640 -0.000 0.000 0.236 38 D C 0.313 176.616 176.300 0.005 0.000 1.961 38 D CA 0.741 54.746 54.000 0.008 0.000 1.809 38 D CB -0.117 40.693 40.800 0.016 0.000 0.666 38 D HN 0.627 nan 8.370 nan 0.000 0.371 39 T N -1.153 113.405 114.554 0.006 0.000 3.085 39 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 39 T C 1.042 175.746 174.700 0.007 0.000 1.127 39 T CA 0.918 63.021 62.100 0.005 0.000 1.103 39 T CB 0.173 69.045 68.868 0.006 0.000 0.921 39 T HN 0.443 nan 8.240 nan 0.000 0.510 40 E N 1.269 121.475 120.200 0.010 0.000 2.452 40 E HA 0.059 4.409 4.350 -0.000 0.000 0.197 40 E C 1.766 178.375 176.600 0.014 0.000 1.022 40 E CA 0.649 57.056 56.400 0.011 0.000 0.890 40 E CB 0.248 29.956 29.700 0.012 0.000 0.918 40 E HN 0.767 nan 8.360 nan 0.000 0.496 41 T N -0.305 114.258 114.554 0.016 0.000 5.079 41 T HA 0.085 4.434 4.350 -0.000 0.000 0.289 41 T C 1.014 175.723 174.700 0.015 0.000 0.923 41 T CA -0.012 62.100 62.100 0.020 0.000 1.458 41 T CB 0.005 68.891 68.868 0.030 0.000 1.841 41 T HN -0.114 nan 8.240 nan 0.000 0.357 42 E N 0.491 120.697 120.200 0.010 0.000 3.157 42 E HA 0.441 4.791 4.350 -0.000 0.000 0.203 42 E C 0.610 177.201 176.600 -0.014 0.000 0.982 42 E CA -0.167 56.235 56.400 0.002 0.000 1.217 42 E CB 0.210 29.915 29.700 0.009 0.000 1.123 42 E HN 0.958 nan 8.360 nan 0.000 0.457 43 G N 0.420 109.210 108.800 -0.016 0.000 2.601 43 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 43 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 43 G C 0.091 174.962 174.900 -0.049 0.000 1.294 43 G CA -0.442 44.644 45.100 -0.024 0.000 0.912 43 G HN 0.157 nan 8.290 nan 0.000 0.574 44 V N 3.780 123.665 119.914 -0.048 0.000 2.506 44 V HA 0.232 4.352 4.120 -0.000 0.000 0.296 44 V C -0.899 175.126 176.094 -0.114 0.000 1.004 44 V CA 0.286 62.540 62.300 -0.076 0.000 1.150 44 V CB 0.285 32.083 31.823 -0.041 0.000 0.911 44 V HN 0.716 nan 8.190 nan 0.000 0.476 45 P HA 0.099 nan 4.420 nan 0.000 0.269 45 P C 0.813 177.996 177.300 -0.195 0.000 1.215 45 P CA -0.127 62.804 63.100 -0.282 0.000 0.780 45 P CB 0.636 31.892 31.700 -0.740 0.000 0.898 46 S N -0.190 115.447 115.700 -0.106 0.000 2.481 46 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 46 S C 1.746 176.334 174.600 -0.020 0.000 0.996 46 S CA 1.296 59.472 58.200 -0.039 0.000 0.942 46 S CB -1.424 61.777 63.200 0.002 0.000 0.768 46 S HN 0.680 nan 8.310 nan 0.000 0.520 47 T N 0.755 115.292 114.554 -0.028 0.000 2.812 47 T HA 0.162 4.512 4.350 -0.000 0.000 0.264 47 T C 2.007 176.715 174.700 0.013 0.000 1.042 47 T CA 1.001 63.117 62.100 0.028 0.000 1.140 47 T CB -0.789 68.145 68.868 0.111 0.000 0.870 47 T HN 0.443 nan 8.240 nan 0.000 0.445 48 A N 1.883 124.676 122.820 -0.046 0.000 1.865 48 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 48 A C 2.443 180.023 177.584 -0.008 0.000 1.191 48 A CA 1.792 53.811 52.037 -0.030 0.000 0.623 48 A CB -1.097 17.850 19.000 -0.088 0.000 0.826 48 A HN 0.620 nan 8.150 nan 0.000 0.444 49 I N -1.020 119.537 120.570 -0.022 0.000 2.248 49 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 49 I C 2.811 178.938 176.117 0.017 0.000 1.107 49 I CA 1.499 62.798 61.300 -0.001 0.000 1.373 49 I CB -0.305 37.690 38.000 -0.008 0.000 1.055 49 I HN 0.311 nan 8.210 nan 0.000 0.418 50 R N 0.051 120.565 120.500 0.023 0.000 2.100 50 R HA -0.099 4.241 4.340 -0.000 0.000 0.220 50 R C 2.084 178.424 176.300 0.066 0.000 1.091 50 R CA 0.832 56.956 56.100 0.040 0.000 0.986 50 R CB -0.155 30.169 30.300 0.040 0.000 0.888 50 R HN 0.449 nan 8.270 nan 0.000 0.444 51 E N 1.179 121.424 120.200 0.075 0.000 1.998 51 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 51 E C 1.977 178.624 176.600 0.078 0.000 1.003 51 E CA 1.220 57.687 56.400 0.112 0.000 0.829 51 E CB -0.102 29.676 29.700 0.129 0.000 0.777 51 E HN 0.123 nan 8.360 nan 0.000 0.460 52 I N 1.310 121.909 120.570 0.050 0.000 2.151 52 I HA -0.351 3.818 4.170 -0.000 0.000 0.243 52 I C 2.675 178.800 176.117 0.014 0.000 1.080 52 I CA 1.612 62.922 61.300 0.017 0.000 1.339 52 I CB -0.446 37.555 38.000 0.002 0.000 1.039 52 I HN 0.237 nan 8.210 nan 0.000 0.409 53 S N 1.462 117.177 115.700 0.025 0.000 2.343 53 S HA -0.157 4.313 4.470 -0.000 0.000 0.219 53 S C 1.982 176.597 174.600 0.025 0.000 1.033 53 S CA 1.147 59.361 58.200 0.024 0.000 1.014 53 S CB -1.059 62.156 63.200 0.024 0.000 0.915 53 S HN 0.382 nan 8.310 nan 0.000 0.435 54 L N 0.528 121.775 121.223 0.041 0.000 2.056 54 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 54 L C 2.606 179.481 176.870 0.009 0.000 1.078 54 L CA 0.540 55.413 54.840 0.056 0.000 0.749 54 L CB -0.777 41.354 42.059 0.120 0.000 0.901 54 L HN 0.219 nan 8.230 nan 0.000 0.433 55 L N 0.483 121.675 121.223 -0.051 0.000 1.978 55 L HA -0.259 4.081 4.340 -0.000 0.000 0.218 55 L C 2.560 179.390 176.870 -0.067 0.000 1.075 55 L CA 1.808 56.568 54.840 -0.134 0.000 0.767 55 L CB -1.104 40.892 42.059 -0.105 0.000 0.890 55 L HN 0.272 nan 8.230 nan 0.000 0.434 56 K N -0.546 119.836 120.400 -0.029 0.000 2.374 56 K HA -0.257 4.063 4.320 -0.000 0.000 0.202 56 K C 1.790 178.394 176.600 0.007 0.000 1.044 56 K CA 1.501 57.782 56.287 -0.011 0.000 0.933 56 K CB -0.153 32.348 32.500 0.002 0.000 0.745 56 K HN 0.478 nan 8.250 nan 0.000 0.474 57 E N 0.171 120.379 120.200 0.012 0.000 2.431 57 E HA 0.067 4.417 4.350 -0.000 0.000 0.200 57 E C -0.328 176.308 176.600 0.059 0.000 0.995 57 E CA -0.056 56.373 56.400 0.048 0.000 0.915 57 E CB 0.438 30.173 29.700 0.059 0.000 0.930 57 E HN 0.078 nan 8.360 nan 0.000 0.496 58 L N 2.095 123.328 121.223 0.017 0.000 2.283 58 L HA 0.344 4.683 4.340 -0.000 0.000 0.281 58 L C -0.372 176.479 176.870 -0.031 0.000 1.033 58 L CA -0.315 54.561 54.840 0.059 0.000 0.848 58 L CB 1.104 43.158 42.059 -0.007 0.000 1.226 58 L HN 0.009 nan 8.230 nan 0.000 0.429 59 N N 3.027 121.712 118.700 -0.025 0.000 2.501 59 N HA 0.303 5.043 4.740 -0.000 0.000 0.245 59 N C -1.416 173.774 175.510 -0.534 0.000 0.974 59 N CA -0.491 52.452 53.050 -0.179 0.000 0.941 59 N CB 0.683 39.140 38.487 -0.050 0.000 1.122 59 N HN 0.641 nan 8.380 nan 0.000 0.507 60 H N 2.911 121.631 119.070 -0.585 0.000 3.123 60 H HA 0.251 4.806 4.556 -0.000 0.000 0.346 60 H C -2.076 173.045 175.328 -0.345 0.000 1.138 60 H CA -0.901 54.744 56.048 -0.672 0.000 1.273 60 H CB 1.728 30.869 29.762 -1.036 0.000 1.926 60 H HN 0.302 nan 8.280 nan 0.000 0.524 61 P HA -0.153 nan 4.420 nan 0.000 0.218 61 P C -0.266 176.949 177.300 -0.142 0.000 1.150 61 P CA 1.519 64.415 63.100 -0.340 0.000 0.841 61 P CB 0.164 31.607 31.700 -0.429 0.000 0.784 62 N N -1.032 117.723 118.700 0.091 0.000 2.458 62 N HA 0.302 5.042 4.740 -0.000 0.000 0.274 62 N C -0.418 175.157 175.510 0.108 0.000 1.242 62 N CA -0.085 53.053 53.050 0.147 0.000 0.904 62 N CB 0.180 38.765 38.487 0.164 0.000 1.206 62 N HN 0.106 nan 8.380 nan 0.000 0.510 63 I N 0.402 120.999 120.570 0.046 0.000 2.548 63 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 63 I C -0.034 176.051 176.117 -0.053 0.000 1.103 63 I CA -1.026 60.275 61.300 0.002 0.000 1.049 63 I CB 2.148 40.121 38.000 -0.044 0.000 1.232 63 I HN -0.198 nan 8.210 nan 0.000 0.429 64 V N 5.245 125.128 119.914 -0.052 0.000 2.992 64 V HA -0.182 3.938 4.120 -0.000 0.000 0.294 64 V C 0.424 176.501 176.094 -0.028 0.000 1.254 64 V CA 0.789 63.052 62.300 -0.063 0.000 1.359 64 V CB 0.514 32.255 31.823 -0.137 0.000 0.914 64 V HN 0.687 nan 8.190 nan 0.000 0.519 65 K N 4.403 124.828 120.400 0.041 0.000 2.235 65 K HA 0.565 4.885 4.320 -0.000 0.000 0.266 65 K C -0.850 175.866 176.600 0.193 0.000 0.980 65 K CA -0.628 55.697 56.287 0.063 0.000 0.849 65 K CB 1.291 33.801 32.500 0.017 0.000 1.098 65 K HN 0.551 nan 8.250 nan 0.000 0.445 66 L N 6.273 127.563 121.223 0.112 0.000 2.265 66 L HA 0.295 4.635 4.340 -0.000 0.000 0.288 66 L C -0.413 176.399 176.870 -0.096 0.000 1.058 66 L CA -0.052 54.741 54.840 -0.078 0.000 0.809 66 L CB 0.654 42.621 42.059 -0.154 0.000 1.179 66 L HN 0.888 nan 8.230 nan 0.000 0.429 67 L N 3.081 124.232 121.223 -0.119 0.000 2.408 67 L HA 0.471 4.811 4.340 -0.000 0.000 0.215 67 L C -0.223 176.608 176.870 -0.065 0.000 1.081 67 L CA 0.124 54.928 54.840 -0.059 0.000 0.840 67 L CB 0.023 42.074 42.059 -0.012 0.000 1.002 67 L HN 0.634 nan 8.230 nan 0.000 0.468 68 D N -0.878 119.450 120.400 -0.121 0.000 2.746 68 D HA 0.245 4.885 4.640 -0.000 0.000 0.211 68 D C -1.239 174.968 176.300 -0.157 0.000 1.242 68 D CA -0.271 53.674 54.000 -0.092 0.000 0.790 68 D CB 1.927 42.716 40.800 -0.018 0.000 1.744 68 D HN -0.270 nan 8.370 nan 0.000 0.520 69 V N 3.709 123.526 119.914 -0.162 0.000 2.509 69 V HA 0.515 4.635 4.120 -0.000 0.000 0.284 69 V C 0.613 176.531 176.094 -0.292 0.000 1.047 69 V CA -0.527 61.613 62.300 -0.267 0.000 0.952 69 V CB 1.306 32.911 31.823 -0.363 0.000 0.988 69 V HN 0.474 nan 8.190 nan 0.000 0.469 70 I N 4.452 124.883 120.570 -0.231 0.000 2.371 70 I HA 0.314 4.484 4.170 -0.000 0.000 0.282 70 I C -0.237 175.828 176.117 -0.085 0.000 1.031 70 I CA -0.399 60.843 61.300 -0.097 0.000 1.180 70 I CB 0.585 38.608 38.000 0.037 0.000 1.336 70 I HN 0.601 nan 8.210 nan 0.000 0.467 71 H N 5.439 124.548 119.070 0.064 0.000 2.911 71 H HA 0.259 4.815 4.556 -0.000 0.000 0.273 71 H C -0.038 175.323 175.328 0.055 0.000 1.157 71 H CA -0.016 56.059 56.048 0.045 0.000 1.402 71 H CB 0.523 30.298 29.762 0.022 0.000 1.463 71 H HN 0.434 nan 8.280 nan 0.000 0.475 72 T N 2.673 117.317 114.554 0.150 0.000 2.944 72 T HA 0.087 4.437 4.350 -0.000 0.000 0.284 72 T C 1.262 176.014 174.700 0.086 0.000 1.010 72 T CA -0.788 61.383 62.100 0.119 0.000 1.025 72 T CB 1.447 70.396 68.868 0.134 0.000 1.079 72 T HN 0.489 nan 8.240 nan 0.000 0.516 73 E N 1.422 121.661 120.200 0.065 0.000 2.107 73 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 73 E C 1.501 178.120 176.600 0.032 0.000 0.982 73 E CA 0.750 57.176 56.400 0.043 0.000 0.809 73 E CB -0.106 29.615 29.700 0.035 0.000 0.756 73 E HN 0.612 nan 8.360 nan 0.000 0.459 74 N N 0.876 119.597 118.700 0.036 0.000 2.268 74 N HA 0.032 4.772 4.740 -0.000 0.000 0.204 74 N C -0.410 175.103 175.510 0.004 0.000 1.124 74 N CA 0.032 53.096 53.050 0.023 0.000 0.838 74 N CB 0.019 38.524 38.487 0.030 0.000 0.994 74 N HN 0.218 nan 8.380 nan 0.000 0.489 75 K N -1.912 118.485 120.400 -0.006 0.000 4.175 75 K HA 0.233 4.553 4.320 -0.000 0.000 0.512 75 K C -2.234 174.304 176.600 -0.102 0.000 1.068 75 K CA -1.053 55.185 56.287 -0.081 0.000 0.906 75 K CB -0.230 32.177 32.500 -0.156 0.000 1.553 75 K HN 0.018 nan 8.250 nan 0.000 0.640 76 L N 0.730 121.817 121.223 -0.227 0.000 2.491 76 L HA 0.549 4.889 4.340 -0.000 0.000 0.267 76 L C -2.065 174.660 176.870 -0.242 0.000 0.971 76 L CA -0.152 54.597 54.840 -0.151 0.000 0.857 76 L CB 1.447 43.458 42.059 -0.080 0.000 1.226 76 L HN 0.613 nan 8.230 nan 0.000 0.408 77 Y N 5.028 125.277 120.300 -0.085 0.000 2.330 77 Y HA 0.675 5.225 4.550 -0.000 0.000 0.336 77 Y C -0.067 175.727 175.900 -0.176 0.000 1.036 77 Y CA -0.748 57.296 58.100 -0.094 0.000 1.125 77 Y CB 1.603 40.007 38.460 -0.093 0.000 1.194 77 Y HN 0.550 nan 8.280 nan 0.000 0.469 78 L N 2.727 123.922 121.223 -0.046 0.000 2.307 78 L HA 0.789 5.129 4.340 -0.000 0.000 0.284 78 L C -0.971 175.662 176.870 -0.395 0.000 1.023 78 L CA -1.288 53.390 54.840 -0.270 0.000 0.810 78 L CB 1.161 42.997 42.059 -0.371 0.000 1.231 78 L HN 0.244 nan 8.230 nan 0.000 0.423 79 V N 2.285 121.917 119.914 -0.469 0.000 2.328 79 V HA 0.446 4.566 4.120 -0.000 0.000 0.278 79 V C -0.376 175.465 176.094 -0.421 0.000 1.021 79 V CA -0.181 61.901 62.300 -0.363 0.000 0.838 79 V CB 0.482 32.140 31.823 -0.274 0.000 0.999 79 V HN 0.449 nan 8.190 nan 0.000 0.447 80 F N 2.206 122.143 119.950 -0.020 0.000 2.458 80 F HA 0.472 4.998 4.527 -0.000 0.000 0.330 80 F C 0.861 176.680 175.800 0.032 0.000 1.082 80 F CA -1.303 56.696 58.000 -0.002 0.000 0.995 80 F CB 1.297 40.297 39.000 0.001 0.000 1.170 80 F HN 0.689 nan 8.300 nan 0.000 0.478 81 E N 1.588 121.920 120.200 0.219 0.000 2.608 81 E HA -0.079 4.271 4.350 -0.000 0.000 0.259 81 E C -0.880 175.833 176.600 0.189 0.000 0.951 81 E CA -0.108 56.390 56.400 0.164 0.000 0.945 81 E CB 0.216 29.974 29.700 0.097 0.000 0.916 81 E HN 0.451 nan 8.360 nan 0.000 0.477 82 F N 4.442 124.436 119.950 0.074 0.000 2.456 82 F HA 0.266 4.793 4.527 -0.000 0.000 0.358 82 F C -0.664 175.165 175.800 0.047 0.000 1.095 82 F CA -0.527 57.510 58.000 0.062 0.000 1.216 82 F CB 0.469 39.507 39.000 0.063 0.000 1.125 82 F HN 0.442 nan 8.300 nan 0.000 0.549 83 L N 6.867 127.662 121.223 -0.712 0.000 2.341 83 L HA 0.194 4.534 4.340 -0.000 0.000 0.278 83 L C 0.938 177.334 176.870 -0.790 0.000 1.005 83 L CA -0.847 53.684 54.840 -0.515 0.000 0.818 83 L CB 1.597 43.462 42.059 -0.323 0.000 1.259 83 L HN 0.773 nan 8.230 nan 0.000 0.418 84 H N 2.954 121.762 119.070 -0.436 0.000 2.257 84 H HA -0.181 4.375 4.556 -0.000 0.000 0.292 84 H C 0.456 175.663 175.328 -0.202 0.000 1.075 84 H CA 2.571 58.480 56.048 -0.230 0.000 1.212 84 H CB 0.397 30.117 29.762 -0.070 0.000 1.354 84 H HN 0.661 nan 8.280 nan 0.000 0.497 85 Q N -0.481 119.121 119.800 -0.330 0.000 2.943 85 Q HA 0.282 4.622 4.340 -0.000 0.000 0.341 85 Q C -1.346 174.535 176.000 -0.198 0.000 0.858 85 Q CA -0.676 54.954 55.803 -0.288 0.000 0.804 85 Q CB 1.596 30.172 28.738 -0.271 0.000 1.399 85 Q HN 0.381 nan 8.270 nan 0.000 0.511 86 D N -0.288 120.029 120.400 -0.138 0.000 2.326 86 D HA 0.242 4.882 4.640 -0.000 0.000 0.248 86 D C 0.470 176.732 176.300 -0.063 0.000 1.001 86 D CA -0.865 53.061 54.000 -0.123 0.000 0.961 86 D CB 1.225 41.963 40.800 -0.103 0.000 1.183 86 D HN 0.510 nan 8.370 nan 0.000 0.502 87 L N 0.053 121.221 121.223 -0.092 0.000 2.456 87 L HA 0.006 4.346 4.340 -0.000 0.000 0.224 87 L C 1.738 178.663 176.870 0.092 0.000 1.148 87 L CA 1.465 56.295 54.840 -0.017 0.000 0.825 87 L CB -0.515 41.479 42.059 -0.108 0.000 0.937 87 L HN 0.526 nan 8.230 nan 0.000 0.450 88 K N -0.153 120.275 120.400 0.047 0.000 2.137 88 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 88 K C 1.925 178.577 176.600 0.088 0.000 1.052 88 K CA 0.979 57.309 56.287 0.073 0.000 0.961 88 K CB 0.121 32.649 32.500 0.047 0.000 0.741 88 K HN 0.356 nan 8.250 nan 0.000 0.452 89 K N -0.316 120.131 120.400 0.077 0.000 2.217 89 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 89 K C 1.922 178.605 176.600 0.138 0.000 1.051 89 K CA 0.801 57.134 56.287 0.076 0.000 0.952 89 K CB -0.141 32.381 32.500 0.037 0.000 0.736 89 K HN 0.041 nan 8.250 nan 0.000 0.453 90 F N 1.517 121.481 119.950 0.023 0.000 2.084 90 F HA -0.117 4.410 4.527 -0.000 0.000 0.296 90 F C 2.000 177.846 175.800 0.077 0.000 1.111 90 F CA 1.489 59.528 58.000 0.065 0.000 1.224 90 F CB -0.085 38.969 39.000 0.090 0.000 0.991 90 F HN -0.110 nan 8.300 nan 0.000 0.471 91 M N -0.163 119.505 119.600 0.113 0.000 2.099 91 M HA -0.185 4.294 4.480 -0.000 0.000 0.262 91 M C 1.790 178.069 176.300 -0.034 0.000 1.067 91 M CA 1.659 56.960 55.300 0.002 0.000 1.124 91 M CB -0.566 32.090 32.600 0.094 0.000 1.353 91 M HN -0.005 nan 8.290 nan 0.000 0.410 92 D N 0.800 121.208 120.400 0.014 0.000 2.149 92 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 92 D C 1.904 178.194 176.300 -0.017 0.000 0.990 92 D CA 1.673 55.677 54.000 0.008 0.000 0.839 92 D CB -0.245 40.573 40.800 0.030 0.000 0.948 92 D HN 0.365 nan 8.370 nan 0.000 0.460 93 A N 0.143 122.946 122.820 -0.028 0.000 2.067 93 A HA -0.039 4.280 4.320 -0.000 0.000 0.219 93 A C 1.792 179.328 177.584 -0.079 0.000 1.158 93 A CA 0.992 53.011 52.037 -0.032 0.000 0.661 93 A CB 0.084 19.084 19.000 0.001 0.000 0.801 93 A HN 0.146 nan 8.150 nan 0.000 0.452 94 S N -0.650 114.956 115.700 -0.157 0.000 2.588 94 S HA 0.494 4.964 4.470 -0.000 0.000 0.245 94 S C 1.378 175.908 174.600 -0.117 0.000 1.021 94 S CA 0.194 58.284 58.200 -0.184 0.000 1.006 94 S CB 0.592 63.576 63.200 -0.360 0.000 0.830 94 S HN 0.659 nan 8.310 nan 0.000 0.468 95 A N 1.881 124.656 122.820 -0.074 0.000 1.898 95 A HA 0.036 4.355 4.320 -0.000 0.000 0.216 95 A C 1.867 179.421 177.584 -0.050 0.000 1.181 95 A CA 1.115 53.122 52.037 -0.050 0.000 0.620 95 A CB -0.625 18.357 19.000 -0.030 0.000 0.819 95 A HN 0.474 nan 8.150 nan 0.000 0.442 96 L N -0.684 120.509 121.223 -0.050 0.000 1.971 96 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 96 L C 2.713 179.546 176.870 -0.063 0.000 1.072 96 L CA 2.252 57.062 54.840 -0.051 0.000 0.758 96 L CB -1.076 40.955 42.059 -0.048 0.000 0.889 96 L HN 0.308 nan 8.230 nan 0.000 0.433 97 T N -1.272 113.231 114.554 -0.084 0.000 2.937 97 T HA 0.313 4.663 4.350 -0.000 0.000 0.260 97 T C 0.833 175.483 174.700 -0.083 0.000 1.051 97 T CA 0.738 62.779 62.100 -0.099 0.000 1.141 97 T CB -0.059 68.718 68.868 -0.152 0.000 0.879 97 T HN 0.617 nan 8.240 nan 0.000 0.459 98 G N 0.842 109.593 108.800 -0.081 0.000 2.707 98 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 98 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 98 G C -0.898 173.967 174.900 -0.057 0.000 1.315 98 G CA -0.946 44.120 45.100 -0.057 0.000 0.832 98 G HN 0.400 nan 8.290 nan 0.000 0.573 99 I N 2.415 122.977 120.570 -0.014 0.000 2.330 99 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 99 I C -1.741 174.394 176.117 0.030 0.000 1.001 99 I CA -2.067 59.249 61.300 0.026 0.000 1.193 99 I CB 1.980 40.042 38.000 0.104 0.000 1.345 99 I HN 0.275 nan 8.210 nan 0.000 0.461 100 P HA -0.070 nan 4.420 nan 0.000 0.263 100 P C 0.684 177.995 177.300 0.019 0.000 1.175 100 P CA -0.113 62.994 63.100 0.012 0.000 0.761 100 P CB 0.753 32.457 31.700 0.006 0.000 0.794 101 L N 7.023 128.263 121.223 0.028 0.000 1.963 101 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 101 L C -0.709 176.178 176.870 0.029 0.000 1.076 101 L CA 2.726 57.599 54.840 0.055 0.000 0.772 101 L CB -1.961 40.138 42.059 0.067 0.000 0.892 101 L HN 0.450 nan 8.230 nan 0.000 0.435 102 P HA -0.161 nan 4.420 nan 0.000 0.228 102 P C 1.850 179.099 177.300 -0.084 0.000 1.151 102 P CA 1.074 64.145 63.100 -0.049 0.000 0.770 102 P CB -0.043 31.627 31.700 -0.051 0.000 0.786 103 L N -0.103 121.060 121.223 -0.100 0.000 1.993 103 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 103 L C 2.587 179.315 176.870 -0.236 0.000 1.074 103 L CA 1.484 56.187 54.840 -0.230 0.000 0.746 103 L CB -1.324 40.602 42.059 -0.222 0.000 0.896 103 L HN -0.238 nan 8.230 nan 0.000 0.435 104 I N 0.001 120.523 120.570 -0.080 0.000 2.151 104 I HA -0.506 3.664 4.170 -0.000 0.000 0.236 104 I C 2.607 178.761 176.117 0.062 0.000 1.000 104 I CA 2.298 63.626 61.300 0.047 0.000 1.285 104 I CB -0.538 37.526 38.000 0.107 0.000 0.994 104 I HN 0.378 nan 8.210 nan 0.000 0.396 105 K N 0.490 120.923 120.400 0.055 0.000 2.052 105 K HA -0.294 4.026 4.320 -0.000 0.000 0.215 105 K C 2.285 178.959 176.600 0.124 0.000 1.053 105 K CA 2.518 58.808 56.287 0.006 0.000 0.934 105 K CB -0.355 32.007 32.500 -0.229 0.000 0.717 105 K HN 0.210 nan 8.250 nan 0.000 0.450 106 S N -1.175 114.539 115.700 0.024 0.000 2.368 106 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 106 S C 1.821 176.541 174.600 0.199 0.000 1.029 106 S CA 0.794 59.037 58.200 0.072 0.000 0.988 106 S CB -0.427 62.760 63.200 -0.020 0.000 0.838 106 S HN 0.404 nan 8.310 nan 0.000 0.462 107 Y N 1.348 121.675 120.300 0.046 0.000 2.165 107 Y HA -0.087 4.463 4.550 -0.000 0.000 0.286 107 Y C 2.281 178.200 175.900 0.031 0.000 1.155 107 Y CA 0.707 58.816 58.100 0.015 0.000 1.164 107 Y CB -1.182 37.279 38.460 0.002 0.000 0.978 107 Y HN 0.285 nan 8.280 nan 0.000 0.513 108 L N -0.768 120.595 121.223 0.234 0.000 1.994 108 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 108 L C 2.266 179.232 176.870 0.160 0.000 1.071 108 L CA 1.537 56.495 54.840 0.195 0.000 0.745 108 L CB -1.560 40.597 42.059 0.164 0.000 0.892 108 L HN 0.139 nan 8.230 nan 0.000 0.431 109 F N 0.611 120.496 119.950 -0.107 0.000 2.082 109 F HA -0.382 4.145 4.527 -0.000 0.000 0.298 109 F C 2.582 178.222 175.800 -0.266 0.000 1.091 109 F CA 2.416 60.055 58.000 -0.602 0.000 1.230 109 F CB -0.460 38.148 39.000 -0.653 0.000 0.983 109 F HN 0.332 nan 8.300 nan 0.000 0.485 110 Q N -0.301 119.486 119.800 -0.021 0.000 2.096 110 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 110 Q C 2.448 178.392 176.000 -0.094 0.000 0.982 110 Q CA 1.932 57.706 55.803 -0.048 0.000 0.850 110 Q CB -0.515 28.249 28.738 0.044 0.000 0.901 110 Q HN 0.481 nan 8.270 nan 0.000 0.422 111 L N 0.327 121.507 121.223 -0.071 0.000 2.179 111 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 111 L C 2.176 178.981 176.870 -0.109 0.000 1.096 111 L CA 0.538 55.330 54.840 -0.080 0.000 0.779 111 L CB -0.162 41.864 42.059 -0.055 0.000 0.922 111 L HN 0.223 nan 8.230 nan 0.000 0.443 112 L N -1.479 119.668 121.223 -0.126 0.000 2.341 112 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 112 L C 2.353 179.100 176.870 -0.206 0.000 1.115 112 L CA 0.557 55.313 54.840 -0.140 0.000 0.820 112 L CB -0.537 41.471 42.059 -0.086 0.000 0.944 112 L HN 0.312 nan 8.230 nan 0.000 0.452 113 Q N 0.839 120.480 119.800 -0.264 0.000 2.079 113 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 113 Q C 2.236 178.091 176.000 -0.241 0.000 0.974 113 Q CA 1.625 57.282 55.803 -0.244 0.000 0.840 113 Q CB -0.061 28.521 28.738 -0.259 0.000 0.898 113 Q HN 0.544 nan 8.270 nan 0.000 0.430 114 G N 0.317 108.975 108.800 -0.237 0.000 2.411 114 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.213 114 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.213 114 G C 1.272 176.053 174.900 -0.199 0.000 1.166 114 G CA 0.308 45.191 45.100 -0.361 0.000 0.802 114 G HN 0.310 nan 8.290 nan 0.000 0.533 115 L N 1.719 122.836 121.223 -0.178 0.000 2.043 115 L HA 0.030 4.370 4.340 -0.000 0.000 0.212 115 L C 2.967 179.629 176.870 -0.346 0.000 1.075 115 L CA 2.173 56.857 54.840 -0.260 0.000 0.752 115 L CB -0.715 41.170 42.059 -0.290 0.000 0.891 115 L HN 0.237 nan 8.230 nan 0.000 0.432 116 A N -1.301 121.387 122.820 -0.221 0.000 1.902 116 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 116 A C 2.243 179.827 177.584 -0.001 0.000 1.181 116 A CA 1.628 53.602 52.037 -0.105 0.000 0.623 116 A CB -1.111 17.851 19.000 -0.063 0.000 0.818 116 A HN 0.487 nan 8.150 nan 0.000 0.443 117 F N 0.539 120.360 119.950 -0.214 0.000 2.065 117 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 117 F C 2.634 178.458 175.800 0.040 0.000 1.112 117 F CA 1.652 59.560 58.000 -0.153 0.000 1.212 117 F CB -0.794 37.921 39.000 -0.476 0.000 0.975 117 F HN 0.335 nan 8.300 nan 0.000 0.476 118 C N -0.177 119.222 119.300 0.165 0.000 2.386 118 C HA -0.275 4.185 4.460 -0.000 0.000 0.279 118 C C 2.722 177.929 174.990 0.362 0.000 1.208 118 C CA 1.566 60.744 59.018 0.266 0.000 1.747 118 C CB -1.616 26.316 27.740 0.320 0.000 2.046 118 C HN 0.530 nan 8.230 nan 0.000 0.453 119 H N 0.588 119.775 119.070 0.194 0.000 2.319 119 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 119 H C 2.473 177.910 175.328 0.181 0.000 1.097 119 H CA 1.808 58.014 56.048 0.264 0.000 1.285 119 H CB -1.088 28.790 29.762 0.193 0.000 1.368 119 H HN 0.357 nan 8.280 nan 0.000 0.495 120 S N -0.204 115.622 115.700 0.210 0.000 2.422 120 S HA -0.233 4.237 4.470 -0.000 0.000 0.241 120 S C 0.757 175.281 174.600 -0.127 0.000 1.076 120 S CA 1.861 60.078 58.200 0.030 0.000 1.066 120 S CB -0.282 62.921 63.200 0.004 0.000 0.890 120 S HN 0.616 nan 8.310 nan 0.000 0.465 121 H N -0.390 118.599 119.070 -0.135 0.000 2.467 121 H HA 0.320 4.876 4.556 -0.000 0.000 0.275 121 H C 0.353 175.580 175.328 -0.169 0.000 1.131 121 H CA -0.130 55.813 56.048 -0.174 0.000 0.989 121 H CB 0.180 29.822 29.762 -0.200 0.000 1.696 121 H HN 0.252 nan 8.280 nan 0.000 0.574 122 R N -1.436 118.937 120.500 -0.212 0.000 3.460 122 R HA -0.165 4.174 4.340 -0.000 0.000 0.254 122 R C -1.392 174.694 176.300 -0.357 0.000 1.028 122 R CA 0.485 56.137 56.100 -0.746 0.000 0.688 122 R CB -3.325 26.452 30.300 -0.872 0.000 1.062 122 R HN 0.145 nan 8.270 nan 0.000 0.463 123 V N 0.372 120.345 119.914 0.099 0.000 2.630 123 V HA 0.579 4.698 4.120 -0.000 0.000 0.305 123 V C 0.654 177.013 176.094 0.442 0.000 1.046 123 V CA -0.912 61.541 62.300 0.256 0.000 0.934 123 V CB 1.933 33.926 31.823 0.283 0.000 1.003 123 V HN 0.317 nan 8.190 nan 0.000 0.451 124 L N 2.970 124.387 121.223 0.324 0.000 2.341 124 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 124 L C 0.998 177.942 176.870 0.124 0.000 1.005 124 L CA -0.592 54.390 54.840 0.235 0.000 0.818 124 L CB 1.753 43.899 42.059 0.144 0.000 1.259 124 L HN 0.777 nan 8.230 nan 0.000 0.418 125 H N 4.320 123.403 119.070 0.022 0.000 2.294 125 H HA 0.082 4.638 4.556 -0.000 0.000 0.306 125 H C 0.549 175.786 175.328 -0.152 0.000 1.065 125 H CA 1.575 57.484 56.048 -0.231 0.000 1.343 125 H CB 0.556 30.112 29.762 -0.343 0.000 1.396 125 H HN 0.616 nan 8.280 nan 0.000 0.506 126 R N 0.033 120.659 120.500 0.209 0.000 3.854 126 R HA -0.148 4.192 4.340 -0.000 0.000 0.352 126 R C -0.782 175.614 176.300 0.160 0.000 1.156 126 R CA 0.912 57.086 56.100 0.123 0.000 0.917 126 R CB -1.641 28.684 30.300 0.041 0.000 1.471 126 R HN 0.393 nan 8.270 nan 0.000 0.521 127 D N 0.146 120.772 120.400 0.378 0.000 3.719 127 D HA 0.139 4.779 4.640 -0.000 0.000 0.292 127 D C -0.492 175.789 176.300 -0.032 0.000 1.511 127 D CA -0.159 53.948 54.000 0.179 0.000 0.760 127 D CB 0.184 41.076 40.800 0.154 0.000 1.333 127 D HN 0.124 nan 8.370 nan 0.000 0.684 128 L N 1.808 122.901 121.223 -0.216 0.000 2.380 128 L HA 0.387 4.726 4.340 -0.000 0.000 0.273 128 L C 0.522 177.132 176.870 -0.433 0.000 1.138 128 L CA 0.353 54.946 54.840 -0.413 0.000 0.832 128 L CB 0.658 42.514 42.059 -0.338 0.000 1.124 128 L HN 0.160 nan 8.230 nan 0.000 0.454 129 K N 1.909 122.004 120.400 -0.507 0.000 2.818 129 K HA 0.251 4.570 4.320 -0.000 0.000 0.287 129 K C -2.936 173.420 176.600 -0.407 0.000 1.061 129 K CA -1.268 54.562 56.287 -0.761 0.000 0.858 129 K CB 0.950 33.068 32.500 -0.637 0.000 1.456 129 K HN -0.047 nan 8.250 nan 0.000 0.364 130 P HA -0.269 nan 4.420 nan 0.000 0.216 130 P C 0.876 178.098 177.300 -0.129 0.000 1.157 130 P CA 1.622 64.635 63.100 -0.145 0.000 0.880 130 P CB 0.013 31.693 31.700 -0.033 0.000 0.791 131 Q N -1.056 118.679 119.800 -0.109 0.000 2.368 131 Q HA -0.118 4.221 4.340 -0.000 0.000 0.210 131 Q C 0.746 176.681 176.000 -0.108 0.000 0.982 131 Q CA 1.154 56.904 55.803 -0.089 0.000 0.884 131 Q CB -1.266 27.431 28.738 -0.068 0.000 0.933 131 Q HN 0.391 nan 8.270 nan 0.000 0.460 132 N N 0.193 118.812 118.700 -0.136 0.000 2.238 132 N HA 0.228 4.968 4.740 -0.000 0.000 0.222 132 N C -0.632 174.789 175.510 -0.149 0.000 1.133 132 N CA 0.064 53.041 53.050 -0.122 0.000 0.854 132 N CB 0.758 39.183 38.487 -0.103 0.000 1.041 132 N HN 0.188 nan 8.380 nan 0.000 0.510 133 L N 1.087 122.207 121.223 -0.172 0.000 2.372 133 L HA 0.506 4.846 4.340 -0.000 0.000 0.273 133 L C -0.429 176.314 176.870 -0.211 0.000 0.989 133 L CA -0.444 54.280 54.840 -0.194 0.000 0.841 133 L CB 1.844 43.770 42.059 -0.222 0.000 1.225 133 L HN -0.270 nan 8.230 nan 0.000 0.414 134 L N 4.715 125.813 121.223 -0.209 0.000 2.334 134 L HA 0.697 5.037 4.340 -0.000 0.000 0.275 134 L C -0.189 176.527 176.870 -0.256 0.000 1.036 134 L CA -0.845 53.860 54.840 -0.225 0.000 0.807 134 L CB 1.844 43.769 42.059 -0.223 0.000 1.231 134 L HN 0.573 nan 8.230 nan 0.000 0.438 135 I N -0.653 119.766 120.570 -0.251 0.000 2.689 135 I HA 0.564 4.734 4.170 -0.000 0.000 0.299 135 I C -0.893 175.157 176.117 -0.111 0.000 1.059 135 I CA -0.810 60.345 61.300 -0.242 0.000 1.055 135 I CB 2.100 39.882 38.000 -0.364 0.000 1.243 135 I HN 0.590 nan 8.210 nan 0.000 0.425 136 N N 1.611 120.266 118.700 -0.076 0.000 2.485 136 N HA 0.383 5.123 4.740 -0.000 0.000 0.280 136 N C 0.841 176.325 175.510 -0.044 0.000 1.205 136 N CA -0.105 52.927 53.050 -0.030 0.000 0.959 136 N CB 0.800 39.264 38.487 -0.038 0.000 1.206 136 N HN 0.802 nan 8.380 nan 0.000 0.545 137 T N -2.192 112.304 114.554 -0.098 0.000 2.737 137 T HA -0.192 4.158 4.350 -0.000 0.000 0.265 137 T C 0.899 175.565 174.700 -0.056 0.000 1.038 137 T CA 1.418 63.449 62.100 -0.115 0.000 1.144 137 T CB -0.863 67.888 68.868 -0.194 0.000 0.866 137 T HN 0.745 nan 8.240 nan 0.000 0.434 138 E N 1.398 121.571 120.200 -0.045 0.000 2.505 138 E HA 0.350 4.700 4.350 -0.000 0.000 0.197 138 E C 1.496 178.088 176.600 -0.014 0.000 1.111 138 E CA 0.215 56.598 56.400 -0.028 0.000 0.887 138 E CB -0.571 29.113 29.700 -0.026 0.000 0.913 138 E HN 0.734 nan 8.360 nan 0.000 0.517 139 G N 0.256 109.056 108.800 -0.000 0.000 2.229 139 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.189 139 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.189 139 G C 0.347 175.304 174.900 0.094 0.000 1.000 139 G CA -0.328 44.795 45.100 0.038 0.000 0.663 139 G HN 0.577 nan 8.290 nan 0.000 0.493 140 A N 0.193 123.030 122.820 0.028 0.000 2.388 140 A HA 0.772 5.092 4.320 -0.000 0.000 0.257 140 A C -0.008 177.534 177.584 -0.069 0.000 1.095 140 A CA 0.219 52.257 52.037 0.002 0.000 0.791 140 A CB 0.705 19.683 19.000 -0.036 0.000 1.029 140 A HN 1.279 nan 8.150 nan 0.000 0.489 141 I N 0.973 121.475 120.570 -0.114 0.000 2.509 141 I HA 0.548 4.718 4.170 -0.000 0.000 0.293 141 I C -0.886 175.131 176.117 -0.166 0.000 1.020 141 I CA -0.645 60.489 61.300 -0.277 0.000 1.088 141 I CB 1.613 39.279 38.000 -0.556 0.000 1.267 141 I HN 0.682 nan 8.210 nan 0.000 0.430 142 K N 7.973 128.271 120.400 -0.169 0.000 2.507 142 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 142 K C -1.300 175.253 176.600 -0.078 0.000 0.943 142 K CA -0.766 55.464 56.287 -0.096 0.000 0.794 142 K CB 2.293 34.743 32.500 -0.083 0.000 1.188 142 K HN 0.549 nan 8.250 nan 0.000 0.428 143 L N 2.899 124.113 121.223 -0.016 0.000 2.628 143 L HA 0.064 4.403 4.340 -0.000 0.000 0.274 143 L C 0.470 177.451 176.870 0.184 0.000 1.209 143 L CA 0.267 55.143 54.840 0.060 0.000 0.930 143 L CB -0.043 42.122 42.059 0.177 0.000 1.183 143 L HN 0.795 nan 8.230 nan 0.000 0.492 144 A N 2.862 125.758 122.820 0.127 0.000 2.464 144 A HA 0.498 4.818 4.320 -0.000 0.000 0.268 144 A C -0.318 177.418 177.584 0.254 0.000 1.244 144 A CA -0.476 51.626 52.037 0.109 0.000 0.871 144 A CB 0.803 19.748 19.000 -0.092 0.000 1.400 144 A HN 0.762 nan 8.150 nan 0.000 0.455 145 D N -1.681 118.776 120.400 0.096 0.000 3.665 145 D HA -0.195 4.445 4.640 -0.000 0.000 0.206 145 D C -0.872 175.545 176.300 0.195 0.000 1.080 145 D CA 0.786 54.852 54.000 0.110 0.000 1.080 145 D CB -0.890 39.920 40.800 0.018 0.000 0.781 145 D HN 0.358 nan 8.370 nan 0.000 0.401 146 F N 2.208 122.106 119.950 -0.088 0.000 2.750 146 F HA 0.402 4.929 4.527 -0.000 0.000 0.297 146 F C 2.162 177.889 175.800 -0.122 0.000 1.138 146 F CA 0.028 57.919 58.000 -0.181 0.000 1.346 146 F CB 0.479 39.432 39.000 -0.080 0.000 0.965 146 F HN 0.447 nan 8.300 nan 0.000 0.514 147 G N 0.226 109.050 108.800 0.040 0.000 2.442 147 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 147 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 147 G C 1.458 176.361 174.900 0.004 0.000 1.141 147 G CA 0.692 45.819 45.100 0.046 0.000 0.763 147 G HN 0.400 nan 8.290 nan 0.000 0.554 148 L N 0.696 121.874 121.223 -0.075 0.000 2.628 148 L HA 0.415 4.754 4.340 -0.000 0.000 0.229 148 L C 1.673 178.476 176.870 -0.113 0.000 1.137 148 L CA -0.469 54.332 54.840 -0.064 0.000 0.909 148 L CB -0.134 41.898 42.059 -0.045 0.000 1.137 148 L HN 0.207 nan 8.230 nan 0.000 0.470 149 A N 1.813 124.513 122.820 -0.200 0.000 2.475 149 A HA 0.399 4.719 4.320 -0.000 0.000 0.239 149 A C 0.430 178.007 177.584 -0.011 0.000 1.087 149 A CA 0.292 52.244 52.037 -0.141 0.000 0.779 149 A CB 0.243 19.196 19.000 -0.078 0.000 1.036 149 A HN 0.553 nan 8.150 nan 0.000 0.506 150 R N -0.912 119.597 120.500 0.015 0.000 2.687 150 R HA 0.581 4.920 4.340 -0.000 0.000 0.265 150 R C -0.859 175.435 176.300 -0.010 0.000 1.048 150 R CA 0.030 56.126 56.100 -0.007 0.000 0.884 150 R CB 0.620 30.888 30.300 -0.053 0.000 1.258 150 R HN 1.387 nan 8.270 nan 0.000 0.469 151 A N 3.071 125.863 122.820 -0.047 0.000 2.450 151 A HA 0.485 4.805 4.320 -0.000 0.000 0.255 151 A C -0.334 177.145 177.584 -0.176 0.000 1.096 151 A CA -0.311 51.672 52.037 -0.091 0.000 0.778 151 A CB -0.412 18.534 19.000 -0.090 0.000 1.031 151 A HN 0.604 nan 8.150 nan 0.000 0.494 152 F N 1.602 121.417 119.950 -0.224 0.000 2.497 152 F HA 0.854 5.381 4.527 -0.000 0.000 0.331 152 F C 0.518 176.292 175.800 -0.043 0.000 1.060 152 F CA -0.526 57.307 58.000 -0.278 0.000 0.989 152 F CB 0.960 39.834 39.000 -0.210 0.000 1.245 152 F HN 0.649 nan 8.300 nan 0.000 0.486 153 G N 0.030 109.021 108.800 0.317 0.000 2.820 153 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 153 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 153 G C -1.884 173.165 174.900 0.249 0.000 1.323 153 G CA -1.094 44.099 45.100 0.155 0.000 1.055 153 G HN 0.709 nan 8.290 nan 0.000 0.520 154 V N 2.334 122.310 119.914 0.104 0.000 2.462 154 V HA 0.355 4.475 4.120 -0.000 0.000 0.288 154 V C -1.651 174.455 176.094 0.020 0.000 1.020 154 V CA -0.866 61.486 62.300 0.086 0.000 0.857 154 V CB 1.095 32.958 31.823 0.066 0.000 1.013 154 V HN 0.827 nan 8.190 nan 0.000 0.431 155 P HA 0.564 nan 4.420 nan 0.000 0.289 155 P C -0.001 177.280 177.300 -0.032 0.000 1.299 155 P CA -0.334 62.749 63.100 -0.028 0.000 0.766 155 P CB 0.613 32.250 31.700 -0.104 0.000 1.226 156 V N -2.079 117.781 119.914 -0.089 0.000 3.698 156 V HA 0.500 4.620 4.120 -0.000 0.000 0.280 156 V C 0.582 176.411 176.094 -0.442 0.000 0.995 156 V CA -0.490 61.748 62.300 -0.103 0.000 1.000 156 V CB -0.395 31.392 31.823 -0.058 0.000 1.248 156 V HN 0.644 nan 8.190 nan 0.000 0.429 157 R N -1.651 118.379 120.500 -0.784 0.000 2.680 157 R HA 0.372 4.711 4.340 -0.000 0.000 0.269 157 R C -0.980 174.797 176.300 -0.872 0.000 1.026 157 R CA -0.581 55.094 56.100 -0.708 0.000 0.889 157 R CB 2.111 32.128 30.300 -0.473 0.000 1.241 157 R HN 0.898 nan 8.270 nan 0.000 0.463 158 T N 3.589 117.973 114.554 -0.283 0.000 2.778 158 T HA 0.022 4.372 4.350 -0.000 0.000 0.282 158 T C -0.578 173.931 174.700 -0.318 0.000 0.983 158 T CA 0.952 62.958 62.100 -0.157 0.000 1.193 158 T CB -0.347 68.526 68.868 0.009 0.000 0.938 158 T HN 0.170 nan 8.240 nan 0.000 0.523 162 E N 3.038 123.140 120.200 -0.163 0.000 3.057 162 E HA 0.193 4.543 4.350 -0.000 0.000 0.314 162 E C -0.090 176.406 176.600 -0.173 0.000 1.433 162 E CA 0.089 56.358 56.400 -0.219 0.000 1.546 162 E CB 0.242 29.915 29.700 -0.045 0.000 1.224 162 E HN 0.092 nan 8.360 nan 0.000 0.483 163 V N 0.677 120.443 119.914 -0.246 0.000 2.628 163 V HA 0.222 4.341 4.120 -0.000 0.000 0.306 163 V C -0.228 175.777 176.094 -0.148 0.000 1.045 163 V CA -0.880 61.328 62.300 -0.153 0.000 0.905 163 V CB 1.959 33.698 31.823 -0.140 0.000 0.997 163 V HN 0.392 nan 8.190 nan 0.000 0.436 164 V N 2.961 122.836 119.914 -0.065 0.000 3.532 164 V HA -0.181 3.939 4.120 -0.000 0.000 0.505 164 V C 0.309 176.414 176.094 0.019 0.000 0.682 164 V CA 0.437 62.739 62.300 0.003 0.000 2.056 164 V CB -1.601 30.237 31.823 0.026 0.000 2.484 164 V HN 1.088 nan 8.190 nan 0.000 0.509 165 T N 5.390 119.984 114.554 0.066 0.000 2.908 165 T HA 0.187 4.536 4.350 -0.000 0.000 0.325 165 T C 1.014 175.763 174.700 0.082 0.000 1.092 165 T CA 0.155 62.288 62.100 0.055 0.000 1.125 165 T CB 0.459 69.384 68.868 0.094 0.000 1.016 165 T HN 0.825 nan 8.240 nan 0.000 0.550 166 L N 0.634 121.850 121.223 -0.012 0.000 2.265 166 L HA 0.040 4.380 4.340 -0.000 0.000 0.215 166 L C 1.502 178.482 176.870 0.182 0.000 1.117 166 L CA 1.528 56.394 54.840 0.044 0.000 0.782 166 L CB -0.728 41.335 42.059 0.008 0.000 0.914 166 L HN 0.712 nan 8.230 nan 0.000 0.441 167 W N -1.957 119.240 121.300 -0.172 0.000 2.704 167 W HA 0.075 4.735 4.660 -0.000 0.000 0.266 167 W C 1.236 177.498 176.519 -0.428 0.000 1.266 167 W CA 0.024 57.124 57.345 -0.408 0.000 1.377 167 W CB -0.635 28.372 29.460 -0.755 0.000 1.082 167 W HN 0.159 nan 8.180 nan 0.000 0.608 168 Y N -0.360 120.173 120.300 0.388 0.000 2.681 168 Y HA 0.332 4.882 4.550 -0.000 0.000 0.267 168 Y C 0.860 177.004 175.900 0.407 0.000 1.166 168 Y CA -0.499 57.821 58.100 0.367 0.000 1.209 168 Y CB -0.203 38.383 38.460 0.210 0.000 1.161 168 Y HN -0.372 nan 8.280 nan 0.000 0.534 169 R N 1.918 122.642 120.500 0.374 0.000 2.215 169 R HA 0.657 4.997 4.340 -0.000 0.000 0.336 169 R C 0.207 176.382 176.300 -0.210 0.000 0.996 169 R CA -0.402 55.760 56.100 0.103 0.000 0.847 169 R CB 0.467 30.778 30.300 0.018 0.000 1.127 169 R HN 0.302 nan 8.270 nan 0.000 0.465 170 A N 5.921 128.404 122.820 -0.563 0.000 2.455 170 A HA 0.146 4.466 4.320 -0.000 0.000 0.244 170 A C -1.679 175.390 177.584 -0.859 0.000 1.099 170 A CA -0.971 50.209 52.037 -1.429 0.000 0.786 170 A CB -0.093 18.431 19.000 -0.794 0.000 1.051 170 A HN 0.668 nan 8.150 nan 0.000 0.508 171 P HA -0.126 nan 4.420 nan 0.000 0.215 171 P C 1.331 178.668 177.300 0.061 0.000 1.157 171 P CA 1.411 64.361 63.100 -0.250 0.000 0.856 171 P CB -0.103 31.559 31.700 -0.063 0.000 0.786 172 E N 0.824 121.063 120.200 0.064 0.000 2.086 172 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 172 E C 2.011 178.723 176.600 0.187 0.000 1.012 172 E CA 1.360 57.938 56.400 0.296 0.000 0.812 172 E CB -1.569 28.283 29.700 0.252 0.000 0.743 172 E HN 0.241 nan 8.360 nan 0.000 0.453 173 I N 1.455 122.048 120.570 0.039 0.000 2.032 173 I HA -0.354 3.816 4.170 -0.000 0.000 0.231 173 I C 2.902 179.098 176.117 0.132 0.000 1.035 173 I CA 1.498 62.825 61.300 0.046 0.000 1.312 173 I CB -0.586 37.332 38.000 -0.137 0.000 1.041 173 I HN 0.039 nan 8.210 nan 0.000 0.390 174 L N 0.020 121.268 121.223 0.042 0.000 2.195 174 L HA -0.320 4.020 4.340 -0.000 0.000 0.225 174 L C 2.329 179.293 176.870 0.157 0.000 1.096 174 L CA 1.646 56.530 54.840 0.074 0.000 0.814 174 L CB -0.739 41.322 42.059 0.004 0.000 0.901 174 L HN 0.386 nan 8.230 nan 0.000 0.446 175 L N -0.922 120.425 121.223 0.207 0.000 2.599 175 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 175 L C 1.450 178.415 176.870 0.158 0.000 1.141 175 L CA 0.547 55.524 54.840 0.228 0.000 0.877 175 L CB -0.275 41.958 42.059 0.290 0.000 1.009 175 L HN 0.502 nan 8.230 nan 0.000 0.447 176 G N -0.430 108.471 108.800 0.168 0.000 2.137 176 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 176 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 176 G C 0.324 175.255 174.900 0.051 0.000 1.002 176 G CA 0.062 45.200 45.100 0.062 0.000 0.702 176 G HN 0.342 nan 8.290 nan 0.000 0.515 177 C N -0.108 119.274 119.300 0.136 0.000 2.703 177 C HA 0.475 4.935 4.460 -0.000 0.000 0.411 177 C C 2.436 177.456 174.990 0.050 0.000 1.290 177 C CA 0.857 59.930 59.018 0.091 0.000 2.054 177 C CB 0.775 28.616 27.740 0.168 0.000 2.732 177 C HN 0.715 nan 8.230 nan 0.000 0.650 178 K N 2.032 122.365 120.400 -0.112 0.000 2.002 178 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 178 K C -0.316 176.196 176.600 -0.146 0.000 1.048 178 K CA 1.552 57.683 56.287 -0.259 0.000 0.930 178 K CB -0.157 31.985 32.500 -0.598 0.000 0.714 178 K HN 0.726 nan 8.250 nan 0.000 0.438 179 Y N -0.064 120.256 120.300 0.034 0.000 2.361 179 Y HA 0.325 4.875 4.550 -0.000 0.000 0.332 179 Y C -0.361 175.605 175.900 0.110 0.000 1.101 179 Y CA -1.471 56.616 58.100 -0.022 0.000 1.137 179 Y CB 1.070 39.503 38.460 -0.046 0.000 1.207 179 Y HN 0.121 nan 8.280 nan 0.000 0.463 180 Y N -0.869 119.553 120.300 0.204 0.000 2.638 180 Y HA 0.801 5.351 4.550 -0.000 0.000 0.335 180 Y C -0.678 175.273 175.900 0.086 0.000 1.155 180 Y CA -1.224 56.954 58.100 0.130 0.000 1.046 180 Y CB 1.589 40.124 38.460 0.124 0.000 1.303 180 Y HN 0.601 nan 8.280 nan 0.000 0.460 181 S N -0.498 115.404 115.700 0.336 0.000 3.003 181 S HA 0.265 4.735 4.470 -0.000 0.000 0.313 181 S C 0.832 175.349 174.600 -0.138 0.000 1.230 181 S CA 0.028 58.212 58.200 -0.026 0.000 0.977 181 S CB 0.463 63.573 63.200 -0.150 0.000 1.340 181 S HN 1.531 nan 8.310 nan 0.000 0.608 182 T N 0.507 114.780 114.554 -0.469 0.000 2.755 182 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 182 T C 1.901 176.558 174.700 -0.072 0.000 1.041 182 T CA 2.372 64.175 62.100 -0.494 0.000 1.147 182 T CB -1.382 67.191 68.868 -0.493 0.000 0.847 182 T HN 1.239 nan 8.240 nan 0.000 0.478 183 A N 1.513 124.327 122.820 -0.010 0.000 2.121 183 A HA 0.204 4.523 4.320 -0.000 0.000 0.218 183 A C 2.701 180.355 177.584 0.117 0.000 1.154 183 A CA 1.375 53.456 52.037 0.074 0.000 0.679 183 A CB -0.921 18.103 19.000 0.041 0.000 0.795 183 A HN 0.794 nan 8.150 nan 0.000 0.458 184 V N -1.250 118.717 119.914 0.088 0.000 2.233 184 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 184 V C 1.914 178.111 176.094 0.173 0.000 1.050 184 V CA 2.333 64.683 62.300 0.082 0.000 1.010 184 V CB -1.261 30.534 31.823 -0.046 0.000 0.637 184 V HN 0.378 nan 8.190 nan 0.000 0.444 185 D N 0.514 121.022 120.400 0.180 0.000 2.133 185 D HA -0.171 4.469 4.640 -0.000 0.000 0.192 185 D C 2.184 178.598 176.300 0.191 0.000 1.001 185 D CA 1.982 56.105 54.000 0.205 0.000 0.844 185 D CB -0.331 40.676 40.800 0.346 0.000 0.944 185 D HN 0.422 nan 8.370 nan 0.000 0.447 186 I N 0.313 121.017 120.570 0.224 0.000 2.099 186 I HA -0.265 3.905 4.170 -0.000 0.000 0.239 186 I C 2.473 178.719 176.117 0.215 0.000 1.066 186 I CA 0.965 62.379 61.300 0.191 0.000 1.324 186 I CB -1.274 36.840 38.000 0.191 0.000 1.037 186 I HN 0.357 nan 8.210 nan 0.000 0.401 187 W N 2.516 123.861 121.300 0.076 0.000 2.290 187 W HA -0.330 4.330 4.660 -0.000 0.000 0.318 187 W C 2.578 179.170 176.519 0.121 0.000 1.248 187 W CA 2.531 59.925 57.345 0.081 0.000 1.263 187 W CB -0.481 29.012 29.460 0.054 0.000 1.147 187 W HN 0.177 nan 8.180 nan 0.000 0.494 188 S N 1.513 117.414 115.700 0.335 0.000 2.363 188 S HA -0.247 4.222 4.470 -0.000 0.000 0.218 188 S C 2.029 176.681 174.600 0.088 0.000 1.035 188 S CA 1.720 60.066 58.200 0.245 0.000 1.043 188 S CB -1.246 62.074 63.200 0.200 0.000 0.986 188 S HN 0.328 nan 8.310 nan 0.000 0.423 189 L N 1.369 122.623 121.223 0.051 0.000 2.095 189 L HA -0.322 4.017 4.340 -0.000 0.000 0.229 189 L C 2.758 179.677 176.870 0.082 0.000 1.097 189 L CA 1.691 56.559 54.840 0.047 0.000 0.813 189 L CB -1.727 40.369 42.059 0.062 0.000 0.907 189 L HN 0.549 nan 8.230 nan 0.000 0.445 190 G N -0.600 108.218 108.800 0.030 0.000 2.631 190 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 190 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 190 G C 1.458 176.267 174.900 -0.151 0.000 1.214 190 G CA 1.287 46.338 45.100 -0.082 0.000 0.785 190 G HN 0.553 nan 8.290 nan 0.000 0.596 191 C N 0.514 119.689 119.300 -0.208 0.000 2.422 191 C HA 0.125 4.585 4.460 -0.000 0.000 0.286 191 C C 2.746 177.770 174.990 0.056 0.000 1.412 191 C CA 0.293 59.215 59.018 -0.160 0.000 1.786 191 C CB -1.181 26.542 27.740 -0.029 0.000 1.835 191 C HN 0.442 nan 8.230 nan 0.000 0.533 192 I N -0.472 120.153 120.570 0.093 0.000 2.494 192 I HA -0.050 4.120 4.170 -0.000 0.000 0.250 192 I C 2.512 178.719 176.117 0.150 0.000 1.112 192 I CA 0.938 62.294 61.300 0.093 0.000 1.438 192 I CB -0.624 37.372 38.000 -0.006 0.000 1.111 192 I HN 0.213 nan 8.210 nan 0.000 0.431 193 F N 2.947 122.876 119.950 -0.034 0.000 2.025 193 F HA -0.264 4.263 4.527 -0.000 0.000 0.297 193 F C 2.548 178.303 175.800 -0.075 0.000 1.132 193 F CA 1.597 59.582 58.000 -0.026 0.000 1.191 193 F CB -1.016 37.952 39.000 -0.053 0.000 0.963 193 F HN 0.027 nan 8.300 nan 0.000 0.481 194 A N 0.091 122.904 122.820 -0.012 0.000 1.892 194 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 194 A C 2.281 179.822 177.584 -0.072 0.000 1.188 194 A CA 1.985 53.900 52.037 -0.202 0.000 0.631 194 A CB -1.314 17.430 19.000 -0.426 0.000 0.822 194 A HN 0.614 nan 8.150 nan 0.000 0.447 195 E N -0.898 119.280 120.200 -0.036 0.000 2.171 195 E HA -0.217 4.132 4.350 -0.000 0.000 0.197 195 E C 2.018 178.653 176.600 0.060 0.000 0.997 195 E CA 1.399 57.802 56.400 0.004 0.000 0.810 195 E CB -0.186 29.564 29.700 0.083 0.000 0.738 195 E HN 0.690 nan 8.360 nan 0.000 0.467 196 M N -0.343 119.330 119.600 0.122 0.000 2.132 196 M HA -0.152 4.327 4.480 -0.000 0.000 0.263 196 M C 2.217 178.587 176.300 0.117 0.000 1.065 196 M CA 0.942 56.333 55.300 0.153 0.000 1.122 196 M CB 0.056 32.781 32.600 0.209 0.000 1.365 196 M HN 0.089 nan 8.290 nan 0.000 0.411 197 V N -0.005 119.978 119.914 0.115 0.000 2.223 197 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 197 V C 2.590 178.679 176.094 -0.009 0.000 1.045 197 V CA 2.461 64.795 62.300 0.057 0.000 1.000 197 V CB -1.542 30.299 31.823 0.029 0.000 0.635 197 V HN 0.609 nan 8.190 nan 0.000 0.445 198 T N -1.387 113.135 114.554 -0.054 0.000 3.035 198 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 198 T C 1.364 176.031 174.700 -0.055 0.000 1.109 198 T CA 1.064 63.117 62.100 -0.078 0.000 1.119 198 T CB -0.347 68.440 68.868 -0.135 0.000 0.900 198 T HN 0.579 nan 8.240 nan 0.000 0.503 199 R N 0.181 120.665 120.500 -0.028 0.000 4.023 199 R HA -0.206 4.133 4.340 -0.000 0.000 0.368 199 R C 0.221 176.506 176.300 -0.024 0.000 1.187 199 R CA 1.590 57.682 56.100 -0.014 0.000 1.089 199 R CB -2.260 28.028 30.300 -0.020 0.000 1.574 199 R HN 0.771 nan 8.270 nan 0.000 0.564 200 R N -0.069 120.394 120.500 -0.060 0.000 2.892 200 R HA 0.816 5.156 4.340 -0.000 0.000 0.265 200 R C -0.499 175.720 176.300 -0.134 0.000 1.025 200 R CA -0.575 55.474 56.100 -0.086 0.000 0.982 200 R CB 1.298 31.527 30.300 -0.118 0.000 1.185 200 R HN 0.040 nan 8.270 nan 0.000 0.484 201 A N 1.758 124.458 122.820 -0.199 0.000 2.524 201 A HA 0.074 4.393 4.320 -0.000 0.000 0.250 201 A C 0.951 178.287 177.584 -0.414 0.000 1.078 201 A CA -0.535 51.318 52.037 -0.306 0.000 0.761 201 A CB 0.132 18.753 19.000 -0.632 0.000 1.012 201 A HN 0.802 nan 8.150 nan 0.000 0.500 202 L N 2.732 123.689 121.223 -0.443 0.000 2.042 202 L HA 0.022 4.361 4.340 -0.000 0.000 0.210 202 L C 0.133 176.553 176.870 -0.750 0.000 1.076 202 L CA 1.977 56.411 54.840 -0.676 0.000 0.749 202 L CB -0.279 41.211 42.059 -0.950 0.000 0.893 202 L HN 0.599 nan 8.230 nan 0.000 0.432 203 F N 1.075 120.803 119.950 -0.370 0.000 2.660 203 F HA 0.418 4.945 4.527 -0.000 0.000 0.352 203 F C -2.309 173.145 175.800 -0.577 0.000 1.257 203 F CA -3.034 54.759 58.000 -0.345 0.000 1.200 203 F CB 0.190 39.093 39.000 -0.162 0.000 1.473 203 F HN -0.000 nan 8.300 nan 0.000 0.561 204 P HA 0.282 nan 4.420 nan 0.000 0.283 204 P C 0.269 177.252 177.300 -0.528 0.000 1.412 204 P CA 0.279 62.555 63.100 -1.373 0.000 0.912 204 P CB 1.402 32.326 31.700 -1.294 0.000 1.132 205 G N 2.681 111.429 108.800 -0.087 0.000 2.521 205 G HA2 0.489 4.449 3.960 -0.000 0.000 0.323 205 G HA3 0.489 4.449 3.960 -0.000 0.000 0.323 205 G C -0.302 174.781 174.900 0.305 0.000 1.211 205 G CA -0.719 44.455 45.100 0.123 0.000 0.979 205 G HN 0.389 nan 8.290 nan 0.000 0.490 206 D N -2.213 118.271 120.400 0.140 0.000 2.563 206 D HA 0.330 4.970 4.640 -0.000 0.000 0.237 206 D C 0.398 176.720 176.300 0.037 0.000 1.282 206 D CA 0.034 54.099 54.000 0.108 0.000 0.816 206 D CB 0.793 41.643 40.800 0.085 0.000 1.066 206 D HN 0.494 nan 8.370 nan 0.000 0.501 207 S N -0.942 114.765 115.700 0.012 0.000 2.636 207 S HA 0.196 4.665 4.470 -0.000 0.000 0.268 207 S C 0.003 174.566 174.600 -0.061 0.000 1.159 207 S CA -0.692 57.490 58.200 -0.030 0.000 0.815 207 S CB 0.991 64.160 63.200 -0.052 0.000 1.130 207 S HN -0.103 nan 8.310 nan 0.000 0.471 208 E N 0.390 120.548 120.200 -0.071 0.000 2.209 208 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 208 E C 1.444 177.927 176.600 -0.196 0.000 0.993 208 E CA 1.315 57.660 56.400 -0.091 0.000 0.819 208 E CB -0.081 29.591 29.700 -0.046 0.000 0.745 208 E HN 0.591 nan 8.360 nan 0.000 0.477 209 I N 0.517 120.926 120.570 -0.268 0.000 2.385 209 I HA -0.176 3.994 4.170 -0.000 0.000 0.244 209 I C 2.118 177.824 176.117 -0.684 0.000 1.089 209 I CA 0.718 61.693 61.300 -0.542 0.000 1.410 209 I CB 0.145 37.830 38.000 -0.525 0.000 1.117 209 I HN -0.054 nan 8.210 nan 0.000 0.429 210 D N 0.475 120.642 120.400 -0.387 0.000 2.158 210 D HA -0.303 4.337 4.640 -0.000 0.000 0.197 210 D C 2.014 178.191 176.300 -0.206 0.000 0.995 210 D CA 1.516 55.374 54.000 -0.236 0.000 0.846 210 D CB 0.071 40.817 40.800 -0.091 0.000 0.941 210 D HN 0.292 nan 8.370 nan 0.000 0.456 211 Q N -0.156 119.527 119.800 -0.194 0.000 2.016 211 Q HA -0.011 4.328 4.340 -0.000 0.000 0.200 211 Q C 2.359 178.205 176.000 -0.257 0.000 0.978 211 Q CA 1.147 56.860 55.803 -0.149 0.000 0.833 211 Q CB -0.476 28.224 28.738 -0.064 0.000 0.895 211 Q HN 0.362 nan 8.270 nan 0.000 0.427 212 L N -0.370 120.633 121.223 -0.367 0.000 2.129 212 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 212 L C 1.983 178.436 176.870 -0.695 0.000 1.087 212 L CA 0.888 55.399 54.840 -0.549 0.000 0.757 212 L CB -0.353 41.284 42.059 -0.704 0.000 0.896 212 L HN 0.295 nan 8.230 nan 0.000 0.434 213 F N -0.070 119.494 119.950 -0.644 0.000 2.149 213 F HA -0.053 4.474 4.527 -0.000 0.000 0.294 213 F C 2.670 178.149 175.800 -0.534 0.000 1.095 213 F CA 0.831 58.469 58.000 -0.603 0.000 1.276 213 F CB -0.939 37.874 39.000 -0.311 0.000 1.023 213 F HN -0.016 nan 8.300 nan 0.000 0.480 214 R N 0.361 120.759 120.500 -0.171 0.000 2.119 214 R HA -0.213 4.127 4.340 -0.000 0.000 0.246 214 R C 2.198 178.386 176.300 -0.187 0.000 1.146 214 R CA 1.800 57.799 56.100 -0.168 0.000 0.962 214 R CB -0.908 29.341 30.300 -0.085 0.000 0.863 214 R HN 0.308 nan 8.270 nan 0.000 0.442 215 I N 0.002 120.382 120.570 -0.317 0.000 2.252 215 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 215 I C 1.935 178.115 176.117 0.105 0.000 1.102 215 I CA 1.097 62.140 61.300 -0.428 0.000 1.385 215 I CB -0.235 37.552 38.000 -0.355 0.000 1.064 215 I HN 0.003 nan 8.210 nan 0.000 0.414 216 F N 1.273 121.176 119.950 -0.079 0.000 2.128 216 F HA -0.081 4.446 4.527 -0.000 0.000 0.295 216 F C 2.665 178.355 175.800 -0.182 0.000 1.100 216 F CA 0.967 58.986 58.000 0.031 0.000 1.260 216 F CB -1.367 37.718 39.000 0.143 0.000 1.009 216 F HN -0.048 nan 8.300 nan 0.000 0.476 217 R N -0.194 120.003 120.500 -0.504 0.000 2.113 217 R HA -0.188 4.151 4.340 -0.000 0.000 0.244 217 R C 2.067 178.238 176.300 -0.215 0.000 1.142 217 R CA 2.344 57.982 56.100 -0.769 0.000 0.953 217 R CB -1.156 28.630 30.300 -0.856 0.000 0.860 217 R HN 0.259 nan 8.270 nan 0.000 0.438 218 T N 0.884 115.398 114.554 -0.066 0.000 2.732 218 T HA -0.041 4.309 4.350 -0.000 0.000 0.261 218 T C 1.796 176.587 174.700 0.151 0.000 1.040 218 T CA 1.086 63.219 62.100 0.056 0.000 1.145 218 T CB -0.022 68.946 68.868 0.167 0.000 0.866 218 T HN 0.119 nan 8.240 nan 0.000 0.427 219 L N -0.078 121.286 121.223 0.234 0.000 2.556 219 L HA 0.397 4.737 4.340 -0.000 0.000 0.226 219 L C 1.084 178.174 176.870 0.366 0.000 1.089 219 L CA -0.071 54.968 54.840 0.332 0.000 0.864 219 L CB -0.036 42.207 42.059 0.307 0.000 1.067 219 L HN 0.468 nan 8.230 nan 0.000 0.477 220 G N 0.261 109.239 108.800 0.298 0.000 2.879 220 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 220 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 220 G C -0.157 174.796 174.900 0.088 0.000 1.115 220 G CA -0.631 44.602 45.100 0.221 0.000 0.770 220 G HN -0.053 nan 8.290 nan 0.000 0.601 221 T N 4.979 119.540 114.554 0.012 0.000 2.891 221 T HA 0.351 4.701 4.350 -0.000 0.000 0.296 221 T C -1.116 173.335 174.700 -0.415 0.000 1.025 221 T CA 0.693 62.565 62.100 -0.380 0.000 1.149 221 T CB 0.691 69.485 68.868 -0.123 0.000 1.007 221 T HN 0.677 nan 8.240 nan 0.000 0.528 222 P HA 0.352 nan 4.420 nan 0.000 0.274 222 P C -0.911 176.266 177.300 -0.205 0.000 1.237 222 P CA -0.411 62.365 63.100 -0.540 0.000 0.793 222 P CB 0.776 32.142 31.700 -0.557 0.000 0.977 223 D N -1.154 119.175 120.400 -0.118 0.000 2.664 223 D HA 0.158 4.798 4.640 -0.000 0.000 0.292 223 D C 0.698 176.955 176.300 -0.072 0.000 1.214 223 D CA -0.608 53.343 54.000 -0.083 0.000 0.932 223 D CB 0.104 40.875 40.800 -0.050 0.000 1.420 223 D HN 0.111 nan 8.370 nan 0.000 0.471 224 E N -0.355 119.790 120.200 -0.092 0.000 2.268 224 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 224 E C 2.006 178.605 176.600 -0.001 0.000 0.995 224 E CA 0.622 56.978 56.400 -0.073 0.000 0.836 224 E CB -0.116 29.529 29.700 -0.092 0.000 0.763 224 E HN 0.392 nan 8.360 nan 0.000 0.491 225 V N 0.513 120.430 119.914 0.006 0.000 2.261 225 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 225 V C 2.380 178.521 176.094 0.078 0.000 1.047 225 V CA 1.470 63.790 62.300 0.033 0.000 1.015 225 V CB -0.561 31.275 31.823 0.021 0.000 0.642 225 V HN 0.092 nan 8.190 nan 0.000 0.446 226 V N -2.026 117.941 119.914 0.088 0.000 3.354 226 V HA 0.105 4.225 4.120 -0.000 0.000 0.258 226 V C 0.303 176.571 176.094 0.289 0.000 1.159 226 V CA 0.502 62.889 62.300 0.146 0.000 1.125 226 V CB 0.642 32.514 31.823 0.083 0.000 0.774 226 V HN 0.775 nan 8.190 nan 0.000 0.464 227 W N 2.443 123.756 121.300 0.022 0.000 2.073 227 W HA 0.464 5.123 4.660 -0.000 0.000 0.295 227 W C -3.072 173.450 176.519 0.005 0.000 1.005 227 W CA -3.383 53.992 57.345 0.050 0.000 1.451 227 W CB 0.366 29.862 29.460 0.060 0.000 1.515 227 W HN 0.063 nan 8.180 nan 0.000 0.341 228 P HA 0.109 nan 4.420 nan 0.000 0.255 228 P C 0.957 178.222 177.300 -0.059 0.000 1.151 228 P CA 3.043 66.182 63.100 0.065 0.000 0.767 228 P CB 0.222 31.991 31.700 0.115 0.000 0.736 229 G N 1.495 110.155 108.800 -0.233 0.000 2.253 229 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.209 229 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.209 229 G C 0.999 175.564 174.900 -0.558 0.000 0.997 229 G CA 0.040 44.957 45.100 -0.305 0.000 0.640 229 G HN 0.338 nan 8.290 nan 0.000 0.496 230 V N 1.947 121.332 119.914 -0.882 0.000 2.236 230 V HA -0.308 3.812 4.120 -0.000 0.000 0.255 230 V C 3.034 178.566 176.094 -0.936 0.000 1.068 230 V CA 3.562 65.243 62.300 -1.031 0.000 1.044 230 V CB -1.511 29.831 31.823 -0.802 0.000 0.653 230 V HN 1.032 nan 8.190 nan 0.000 0.448 231 T N -2.985 110.949 114.554 -1.033 0.000 3.227 231 T HA 0.011 4.361 4.350 -0.000 0.000 0.257 231 T C 1.351 175.714 174.700 -0.561 0.000 1.162 231 T CA 1.049 62.389 62.100 -1.267 0.000 1.051 231 T CB -0.004 68.384 68.868 -0.800 0.000 0.953 231 T HN 0.430 nan 8.240 nan 0.000 0.535 232 S N 0.034 115.497 115.700 -0.396 0.000 2.540 232 S HA 0.412 4.882 4.470 -0.000 0.000 0.222 232 S C 0.524 175.038 174.600 -0.144 0.000 1.008 232 S CA -0.451 57.620 58.200 -0.215 0.000 0.939 232 S CB 0.038 63.125 63.200 -0.188 0.000 0.865 232 S HN 0.463 nan 8.310 nan 0.000 0.499 233 M N 2.063 121.578 119.600 -0.141 0.000 2.250 233 M HA 0.220 4.700 4.480 -0.000 0.000 0.344 233 M C -1.651 174.645 176.300 -0.006 0.000 1.150 233 M CA -2.164 53.094 55.300 -0.069 0.000 1.147 233 M CB 0.384 32.941 32.600 -0.072 0.000 1.498 233 M HN -0.141 nan 8.290 nan 0.000 0.461 234 P HA -0.264 nan 4.420 nan 0.000 0.221 234 P C 0.054 177.360 177.300 0.011 0.000 1.107 234 P CA 1.748 64.835 63.100 -0.021 0.000 0.986 234 P CB 0.045 31.720 31.700 -0.041 0.000 0.774 235 D N -3.609 116.824 120.400 0.055 0.000 2.463 235 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 235 D C 0.064 176.431 176.300 0.112 0.000 1.174 235 D CA -0.305 53.737 54.000 0.069 0.000 0.829 235 D CB -0.698 40.153 40.800 0.086 0.000 0.993 235 D HN 0.249 nan 8.370 nan 0.000 0.497 236 Y N 2.055 122.345 120.300 -0.017 0.000 2.465 236 Y HA 0.123 4.673 4.550 -0.000 0.000 0.331 236 Y C -0.033 175.653 175.900 -0.355 0.000 1.102 236 Y CA 0.062 58.097 58.100 -0.109 0.000 1.358 236 Y CB 0.443 38.843 38.460 -0.100 0.000 1.213 236 Y HN -0.383 nan 8.280 nan 0.000 0.525 237 K N 8.653 128.267 120.400 -1.311 0.000 2.413 237 K HA 0.265 4.585 4.320 -0.000 0.000 0.257 237 K C -2.320 173.554 176.600 -1.209 0.000 0.946 237 K CA -2.319 53.369 56.287 -0.998 0.000 0.823 237 K CB 1.681 33.701 32.500 -0.800 0.000 1.109 237 K HN 0.402 nan 8.250 nan 0.000 0.427 238 P HA -0.042 nan 4.420 nan 0.000 0.245 238 P C 0.593 177.839 177.300 -0.090 0.000 1.212 238 P CA 0.448 63.495 63.100 -0.088 0.000 0.774 238 P CB 0.268 32.027 31.700 0.098 0.000 0.999 239 S N -1.210 114.399 115.700 -0.152 0.000 2.423 239 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 239 S C 0.841 175.492 174.600 0.086 0.000 1.014 239 S CA -0.101 58.075 58.200 -0.040 0.000 0.965 239 S CB -1.338 61.842 63.200 -0.033 0.000 0.785 239 S HN -0.095 nan 8.310 nan 0.000 0.495 240 F N 3.797 123.733 119.950 -0.023 0.000 2.413 240 F HA 0.088 4.615 4.527 -0.000 0.000 0.416 240 F C -2.202 173.565 175.800 -0.055 0.000 0.949 240 F CA -2.108 55.927 58.000 0.059 0.000 1.162 240 F CB -1.098 37.967 39.000 0.108 0.000 0.897 240 F HN 0.092 nan 8.300 nan 0.000 0.540 241 P HA -0.013 nan 4.420 nan 0.000 0.264 241 P C -0.337 176.815 177.300 -0.245 0.000 1.193 241 P CA -0.056 62.763 63.100 -0.469 0.000 0.763 241 P CB 0.425 31.270 31.700 -1.424 0.000 0.810 242 K N 3.639 123.895 120.400 -0.240 0.000 2.307 242 K HA 0.156 4.476 4.320 -0.000 0.000 0.240 242 K C -0.141 176.430 176.600 -0.047 0.000 1.214 242 K CA 0.030 56.272 56.287 -0.076 0.000 1.149 242 K CB -0.181 32.280 32.500 -0.064 0.000 1.668 242 K HN 0.516 nan 8.250 nan 0.000 0.314 243 W N 0.567 121.870 121.300 0.006 0.000 2.283 243 W HA 0.398 5.058 4.660 -0.000 0.000 0.341 243 W C 0.468 176.998 176.519 0.019 0.000 1.206 243 W CA -0.883 56.471 57.345 0.014 0.000 1.294 243 W CB 1.152 30.636 29.460 0.040 0.000 1.154 243 W HN 0.277 nan 8.180 nan 0.000 0.613 244 A N 2.776 125.767 122.820 0.284 0.000 2.294 244 A HA 0.537 4.857 4.320 -0.000 0.000 0.330 244 A C 0.190 177.873 177.584 0.164 0.000 1.133 244 A CA -0.786 51.354 52.037 0.172 0.000 0.836 244 A CB 0.854 19.924 19.000 0.115 0.000 1.190 244 A HN 0.666 nan 8.150 nan 0.000 0.492 245 R N 0.449 121.029 120.500 0.134 0.000 2.756 245 R HA 0.068 4.408 4.340 -0.000 0.000 0.264 245 R C -0.320 176.051 176.300 0.118 0.000 1.026 245 R CA 0.405 56.589 56.100 0.139 0.000 1.121 245 R CB 0.262 30.631 30.300 0.115 0.000 0.999 245 R HN 0.801 nan 8.270 nan 0.000 0.449 246 Q N 1.506 121.383 119.800 0.128 0.000 2.226 246 Q HA 0.125 4.465 4.340 -0.000 0.000 0.256 246 Q C -0.672 175.415 176.000 0.145 0.000 0.962 246 Q CA -0.637 55.226 55.803 0.101 0.000 0.887 246 Q CB 1.470 30.241 28.738 0.057 0.000 1.282 246 Q HN 0.570 nan 8.270 nan 0.000 0.449 247 D N 0.643 121.105 120.400 0.104 0.000 2.350 247 D HA 0.024 4.664 4.640 -0.000 0.000 0.249 247 D C 0.305 176.713 176.300 0.180 0.000 1.119 247 D CA -0.098 53.974 54.000 0.121 0.000 0.886 247 D CB 0.627 41.462 40.800 0.060 0.000 1.195 247 D HN 0.338 nan 8.370 nan 0.000 0.437 248 F N 1.759 121.670 119.950 -0.066 0.000 2.202 248 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 248 F C 2.729 178.467 175.800 -0.104 0.000 1.082 248 F CA 1.012 58.952 58.000 -0.101 0.000 1.313 248 F CB -0.702 38.223 39.000 -0.125 0.000 1.024 248 F HN 0.391 nan 8.300 nan 0.000 0.495 249 S N -0.982 114.762 115.700 0.074 0.000 2.442 249 S HA -0.194 4.275 4.470 -0.000 0.000 0.236 249 S C 1.970 176.545 174.600 -0.041 0.000 1.007 249 S CA 0.929 59.128 58.200 -0.002 0.000 0.965 249 S CB -0.447 62.758 63.200 0.009 0.000 0.773 249 S HN 0.386 nan 8.310 nan 0.000 0.504 250 K N 0.531 120.909 120.400 -0.037 0.000 2.186 250 K HA 0.139 4.459 4.320 -0.000 0.000 0.202 250 K C 1.921 178.450 176.600 -0.117 0.000 1.052 250 K CA 0.727 56.977 56.287 -0.060 0.000 0.965 250 K CB -0.137 32.341 32.500 -0.035 0.000 0.746 250 K HN 0.282 nan 8.250 nan 0.000 0.457 251 V N 0.961 120.768 119.914 -0.178 0.000 2.283 251 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 251 V C 1.297 177.206 176.094 -0.310 0.000 1.039 251 V CA 1.419 63.538 62.300 -0.303 0.000 1.016 251 V CB 0.238 31.745 31.823 -0.527 0.000 0.650 251 V HN 0.184 nan 8.190 nan 0.000 0.449 252 V N -3.295 116.439 119.914 -0.300 0.000 2.454 252 V HA 0.427 4.546 4.120 -0.000 0.000 0.255 252 V C -1.751 174.253 176.094 -0.149 0.000 1.009 252 V CA -1.531 60.615 62.300 -0.257 0.000 1.149 252 V CB 0.197 31.807 31.823 -0.356 0.000 1.418 252 V HN 0.229 nan 8.190 nan 0.000 0.567 253 P HA -0.119 nan 4.420 nan 0.000 0.214 253 P C -1.219 176.053 177.300 -0.048 0.000 1.164 253 P CA 2.554 65.614 63.100 -0.067 0.000 0.942 253 P CB -1.169 30.495 31.700 -0.061 0.000 0.791 254 P HA -0.098 nan 4.420 nan 0.000 0.217 254 P C 0.534 177.831 177.300 -0.005 0.000 1.148 254 P CA 0.623 63.713 63.100 -0.018 0.000 0.828 254 P CB -0.360 31.332 31.700 -0.012 0.000 0.783 255 L N 1.033 122.242 121.223 -0.023 0.000 2.525 255 L HA -0.006 4.334 4.340 -0.000 0.000 0.278 255 L C 0.815 177.681 176.870 -0.006 0.000 1.218 255 L CA 0.192 55.022 54.840 -0.018 0.000 0.878 255 L CB -0.303 41.698 42.059 -0.096 0.000 1.127 255 L HN 0.005 nan 8.230 nan 0.000 0.492 256 D N 1.574 121.986 120.400 0.021 0.000 2.376 256 D HA 0.024 4.664 4.640 -0.000 0.000 0.268 256 D C 0.905 177.213 176.300 0.013 0.000 1.252 256 D CA 0.377 54.395 54.000 0.030 0.000 1.041 256 D CB 0.133 40.974 40.800 0.068 0.000 1.109 256 D HN 0.665 nan 8.370 nan 0.000 0.552 257 E N -0.792 119.424 120.200 0.028 0.000 2.107 257 E HA -0.212 4.137 4.350 -0.000 0.000 0.191 257 E C 0.997 177.620 176.600 0.038 0.000 0.982 257 E CA 1.013 57.427 56.400 0.023 0.000 0.809 257 E CB -0.115 29.600 29.700 0.026 0.000 0.756 257 E HN 0.371 nan 8.360 nan 0.000 0.459 258 D N 0.466 120.912 120.400 0.077 0.000 2.123 258 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 258 D C 1.864 178.197 176.300 0.056 0.000 0.976 258 D CA 1.359 55.453 54.000 0.156 0.000 0.831 258 D CB -0.694 40.249 40.800 0.238 0.000 0.974 258 D HN 0.368 nan 8.370 nan 0.000 0.469 259 G N 1.360 110.056 108.800 -0.173 0.000 2.587 259 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 259 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 259 G C 1.557 176.282 174.900 -0.291 0.000 1.240 259 G CA 0.792 45.610 45.100 -0.471 0.000 0.794 259 G HN 0.216 nan 8.290 nan 0.000 0.580 260 R N 0.135 120.548 120.500 -0.145 0.000 2.198 260 R HA -0.168 4.172 4.340 -0.000 0.000 0.258 260 R C 2.815 179.065 176.300 -0.083 0.000 1.173 260 R CA 1.544 57.639 56.100 -0.007 0.000 0.991 260 R CB -0.628 29.706 30.300 0.057 0.000 0.879 260 R HN 0.429 nan 8.270 nan 0.000 0.460 261 S N 0.600 116.252 115.700 -0.081 0.000 2.335 261 S HA -0.094 4.376 4.470 -0.000 0.000 0.217 261 S C 1.862 176.359 174.600 -0.171 0.000 1.032 261 S CA 0.767 58.944 58.200 -0.039 0.000 0.985 261 S CB -0.228 63.100 63.200 0.213 0.000 0.896 261 S HN 0.186 nan 8.310 nan 0.000 0.445 262 L N 2.084 123.034 121.223 -0.455 0.000 1.963 262 L HA -0.092 4.248 4.340 -0.000 0.000 0.220 262 L C 2.295 179.038 176.870 -0.211 0.000 1.076 262 L CA 2.112 56.620 54.840 -0.553 0.000 0.772 262 L CB -1.438 40.349 42.059 -0.453 0.000 0.892 262 L HN 0.495 nan 8.230 nan 0.000 0.435 263 L N -0.430 120.634 121.223 -0.265 0.000 2.089 263 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 263 L C 2.680 179.529 176.870 -0.035 0.000 1.079 263 L CA 2.414 57.064 54.840 -0.317 0.000 0.758 263 L CB -0.969 40.754 42.059 -0.560 0.000 0.891 263 L HN 0.661 nan 8.230 nan 0.000 0.433 264 S N -2.230 113.474 115.700 0.007 0.000 2.470 264 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 264 S C 1.742 176.338 174.600 -0.006 0.000 1.006 264 S CA 0.607 58.782 58.200 -0.043 0.000 0.934 264 S CB -0.316 62.605 63.200 -0.466 0.000 0.778 264 S HN 0.707 nan 8.310 nan 0.000 0.517 265 Q N 0.006 119.816 119.800 0.017 0.000 2.398 265 Q HA 0.303 4.643 4.340 -0.000 0.000 0.204 265 Q C 1.965 178.038 176.000 0.121 0.000 0.932 265 Q CA 0.590 56.462 55.803 0.115 0.000 0.916 265 Q CB -0.171 28.637 28.738 0.117 0.000 1.024 265 Q HN 0.586 nan 8.270 nan 0.000 0.504 266 M N -0.176 119.463 119.600 0.064 0.000 2.288 266 M HA -0.025 4.455 4.480 -0.000 0.000 0.266 266 M C 1.265 177.595 176.300 0.049 0.000 1.072 266 M CA 1.139 56.478 55.300 0.065 0.000 1.132 266 M CB 0.312 32.938 32.600 0.043 0.000 1.386 266 M HN 0.165 nan 8.290 nan 0.000 0.432 267 L N -1.225 119.995 121.223 -0.005 0.000 2.700 267 L HA 0.133 4.473 4.340 -0.000 0.000 0.234 267 L C 0.522 177.502 176.870 0.183 0.000 1.156 267 L CA -0.301 54.499 54.840 -0.067 0.000 0.946 267 L CB -0.740 41.180 42.059 -0.232 0.000 1.216 267 L HN 0.254 nan 8.230 nan 0.000 0.493 268 H N -0.870 118.257 119.070 0.095 0.000 3.107 268 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 268 H C 0.943 176.312 175.328 0.067 0.000 0.981 268 H CA 0.261 56.361 56.048 0.087 0.000 1.443 268 H CB 0.499 30.299 29.762 0.063 0.000 1.479 268 H HN 0.077 nan 8.280 nan 0.000 0.564 269 Y N 2.285 122.749 120.300 0.273 0.000 2.040 269 Y HA -0.299 4.251 4.550 -0.000 0.000 0.275 269 Y C 1.579 177.173 175.900 -0.509 0.000 1.171 269 Y CA 1.920 60.016 58.100 -0.006 0.000 1.123 269 Y CB 0.012 38.517 38.460 0.076 0.000 0.963 269 Y HN 0.688 nan 8.280 nan 0.000 0.493 270 D N 0.533 120.807 120.400 -0.210 0.000 2.312 270 D HA 0.017 4.657 4.640 -0.000 0.000 0.252 270 D C -1.752 174.309 176.300 -0.399 0.000 1.150 270 D CA -2.152 51.410 54.000 -0.731 0.000 0.870 270 D CB 1.255 41.903 40.800 -0.253 0.000 1.153 270 D HN 0.053 nan 8.370 nan 0.000 0.457 271 P HA -0.122 nan 4.420 nan 0.000 0.220 271 P C 0.497 177.740 177.300 -0.094 0.000 1.148 271 P CA 0.690 63.700 63.100 -0.149 0.000 0.803 271 P CB 0.409 32.066 31.700 -0.072 0.000 0.782 272 N N -0.199 118.449 118.700 -0.086 0.000 2.521 272 N HA -0.006 4.733 4.740 -0.000 0.000 0.188 272 N C 1.343 176.786 175.510 -0.112 0.000 1.146 272 N CA 0.625 53.642 53.050 -0.055 0.000 0.893 272 N CB 0.130 38.615 38.487 -0.003 0.000 0.975 272 N HN 0.381 nan 8.380 nan 0.000 0.451 273 K N -0.035 120.211 120.400 -0.258 0.000 2.474 273 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 273 K C 0.548 176.929 176.600 -0.365 0.000 1.248 273 K CA -0.311 55.720 56.287 -0.427 0.000 0.946 273 K CB 1.046 32.929 32.500 -1.029 0.000 1.102 273 K HN -0.066 nan 8.250 nan 0.000 0.541 274 R N 3.005 123.345 120.500 -0.267 0.000 2.483 274 R HA 0.041 4.381 4.340 -0.000 0.000 0.329 274 R C 0.029 176.341 176.300 0.019 0.000 0.961 274 R CA 0.017 56.097 56.100 -0.033 0.000 1.041 274 R CB -0.297 30.030 30.300 0.045 0.000 0.930 274 R HN 0.152 nan 8.270 nan 0.000 0.413 275 I N 3.887 124.497 120.570 0.067 0.000 3.087 275 I HA -0.221 3.949 4.170 -0.000 0.000 0.318 275 I C 0.601 176.782 176.117 0.108 0.000 1.209 275 I CA 0.980 62.338 61.300 0.097 0.000 1.460 275 I CB 0.570 38.649 38.000 0.132 0.000 1.306 275 I HN 0.934 nan 8.210 nan 0.000 0.560 276 S N 5.665 121.433 115.700 0.113 0.000 2.666 276 S HA 0.602 5.072 4.470 -0.000 0.000 0.279 276 S C 0.731 175.413 174.600 0.138 0.000 1.149 276 S CA -0.143 58.137 58.200 0.132 0.000 1.020 276 S CB 1.459 64.734 63.200 0.125 0.000 1.127 276 S HN 0.785 nan 8.310 nan 0.000 0.537 277 A N 0.035 122.936 122.820 0.134 0.000 2.014 277 A HA 0.237 4.557 4.320 -0.000 0.000 0.210 277 A C 2.102 179.725 177.584 0.066 0.000 1.188 277 A CA 0.641 52.727 52.037 0.082 0.000 0.731 277 A CB -0.769 18.229 19.000 -0.004 0.000 0.858 277 A HN 0.848 nan 8.150 nan 0.000 0.464 278 K N 0.221 120.669 120.400 0.080 0.000 2.020 278 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 278 K C 2.001 178.664 176.600 0.104 0.000 1.050 278 K CA 1.514 57.846 56.287 0.076 0.000 0.929 278 K CB -0.274 32.276 32.500 0.084 0.000 0.714 278 K HN 0.365 nan 8.250 nan 0.000 0.443 279 A N 0.277 123.172 122.820 0.125 0.000 2.067 279 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 279 A C 2.066 179.778 177.584 0.214 0.000 1.156 279 A CA 1.366 53.493 52.037 0.150 0.000 0.683 279 A CB -0.306 18.775 19.000 0.135 0.000 0.808 279 A HN 0.464 nan 8.150 nan 0.000 0.455 280 A N -0.269 122.685 122.820 0.223 0.000 1.975 280 A HA 0.166 4.486 4.320 -0.000 0.000 0.215 280 A C 1.896 179.743 177.584 0.440 0.000 1.170 280 A CA 0.756 52.989 52.037 0.327 0.000 0.656 280 A CB -0.451 18.719 19.000 0.283 0.000 0.821 280 A HN 0.425 nan 8.150 nan 0.000 0.449 281 L N -1.083 120.283 121.223 0.239 0.000 2.349 281 L HA -0.181 4.159 4.340 -0.000 0.000 0.220 281 L C 2.292 179.357 176.870 0.326 0.000 1.130 281 L CA 1.032 55.958 54.840 0.144 0.000 0.791 281 L CB -0.262 41.755 42.059 -0.070 0.000 0.918 281 L HN 0.481 nan 8.230 nan 0.000 0.444 282 A N -3.079 119.936 122.820 0.325 0.000 2.469 282 A HA 0.077 4.397 4.320 -0.000 0.000 0.245 282 A C 0.765 178.526 177.584 0.295 0.000 1.221 282 A CA -0.383 51.820 52.037 0.276 0.000 0.946 282 A CB -0.202 18.908 19.000 0.184 0.000 1.049 282 A HN 0.249 nan 8.150 nan 0.000 0.529 283 H N 1.111 120.354 119.070 0.288 0.000 2.998 283 H HA 0.027 4.583 4.556 -0.000 0.000 0.353 283 H C -1.543 173.919 175.328 0.225 0.000 1.099 283 H CA -0.221 55.968 56.048 0.236 0.000 1.393 283 H CB 1.155 31.063 29.762 0.243 0.000 1.343 283 H HN 0.066 nan 8.280 nan 0.000 0.609 284 P HA -0.158 nan 4.420 nan 0.000 0.217 284 P C 1.521 178.923 177.300 0.170 0.000 1.151 284 P CA 0.706 63.845 63.100 0.066 0.000 0.828 284 P CB -0.231 31.443 31.700 -0.042 0.000 0.788 285 F N -0.035 119.984 119.950 0.114 0.000 2.204 285 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 285 F C 1.472 177.188 175.800 -0.140 0.000 1.058 285 F CA 1.477 59.442 58.000 -0.059 0.000 1.313 285 F CB -1.025 37.865 39.000 -0.183 0.000 1.051 285 F HN -0.142 nan 8.300 nan 0.000 0.505 286 F N 0.039 119.992 119.950 0.006 0.000 2.695 286 F HA 0.030 4.557 4.527 -0.000 0.000 0.303 286 F C 2.313 178.001 175.800 -0.186 0.000 1.091 286 F CA 0.191 58.079 58.000 -0.188 0.000 1.300 286 F CB -0.278 38.771 39.000 0.081 0.000 1.071 286 F HN 0.060 nan 8.300 nan 0.000 0.578 287 Q N 0.841 120.686 119.800 0.076 0.000 2.173 287 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 287 Q C 0.437 176.405 176.000 -0.052 0.000 0.989 287 Q CA 2.116 57.930 55.803 0.019 0.000 0.872 287 Q CB -0.684 28.070 28.738 0.026 0.000 0.909 287 Q HN 0.390 nan 8.270 nan 0.000 0.420 288 D N 0.819 121.166 120.400 -0.088 0.000 2.395 288 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 288 D C 0.124 176.320 176.300 -0.174 0.000 1.146 288 D CA -0.390 53.543 54.000 -0.111 0.000 0.830 288 D CB 0.192 40.943 40.800 -0.082 0.000 0.958 288 D HN 0.099 nan 8.370 nan 0.000 0.501 289 V N 1.481 121.236 119.914 -0.265 0.000 2.637 289 V HA 0.325 4.445 4.120 -0.000 0.000 0.296 289 V C 0.488 176.401 176.094 -0.301 0.000 1.046 289 V CA 0.485 62.557 62.300 -0.379 0.000 1.066 289 V CB 0.977 32.319 31.823 -0.801 0.000 0.968 289 V HN 0.567 nan 8.190 nan 0.000 0.483 290 T N 3.062 117.483 114.554 -0.222 0.000 2.773 290 T HA 0.481 4.831 4.350 -0.000 0.000 0.278 290 T C -0.390 174.243 174.700 -0.112 0.000 1.011 290 T CA -0.851 61.161 62.100 -0.145 0.000 1.014 290 T CB 1.497 70.304 68.868 -0.102 0.000 1.293 290 T HN 0.559 nan 8.240 nan 0.000 0.554 291 K N 1.843 122.200 120.400 -0.071 0.000 2.526 291 K HA 0.418 4.738 4.320 -0.000 0.000 0.214 291 K C -2.432 174.138 176.600 -0.050 0.000 1.088 291 K CA -1.758 54.502 56.287 -0.046 0.000 1.058 291 K CB -0.201 32.286 32.500 -0.021 0.000 1.653 291 K HN 0.397 nan 8.250 nan 0.000 0.521 292 P HA -0.022 nan 4.420 nan 0.000 0.271 292 P C -0.849 176.416 177.300 -0.058 0.000 1.233 292 P CA -0.556 62.507 63.100 -0.063 0.000 0.789 292 P CB 0.731 32.382 31.700 -0.080 0.000 0.951 293 V N 2.796 122.689 119.914 -0.034 0.000 2.532 293 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 293 V C -1.741 174.354 176.094 0.003 0.000 1.041 293 V CA -1.476 60.813 62.300 -0.018 0.000 0.926 293 V CB 0.973 32.792 31.823 -0.006 0.000 0.992 293 V HN 0.669 nan 8.190 nan 0.000 0.457 294 P HA 0.032 nan 4.420 nan 0.000 0.271 294 P C -0.536 176.876 177.300 0.187 0.000 1.233 294 P CA -0.241 62.941 63.100 0.137 0.000 0.789 294 P CB 0.370 32.142 31.700 0.120 0.000 0.951 295 H N 2.518 121.709 119.070 0.202 0.000 3.004 295 H HA 0.231 4.786 4.556 -0.000 0.000 0.267 295 H C -0.407 175.048 175.328 0.212 0.000 1.165 295 H CA -0.144 55.993 56.048 0.148 0.000 1.450 295 H CB -0.324 29.483 29.762 0.076 0.000 1.488 295 H HN 0.225 nan 8.280 nan 0.000 0.478 296 L N 0.000 121.014 121.223 -0.348 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.669 54.840 -0.286 0.000 0.813 296 L CB 0.000 42.016 42.059 -0.073 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502