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 3ouu_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXEIKSIL IANRGEIALR ALRTIKEXGK KAICVYSEAD KDALYLKYAD DATA SEQUENCE ASICIGKARS SESYLNIPAI IAAAEIAEAD AIFPGYGFLS ENQNFVEICA DATA SEQUENCE KHNIKFIGPS VEAXNLXSDK SKAKQVXQRA GVPVIPGSDG ALAGAEAAKK DATA SEQUENCE LAKEIGYPVI LKAAAGGGGR GXRVVENEKD LEKAYWSAES EAXTAFGDGT DATA SEQUENCE XYXEKYIQNP RHIEVQVIGD SFGNVIHVGE RDCSXQRRHQ KLIEESPAIL DATA SEQUENCE LDEKTRTRLH ETAIKAAKAI GYEGAGTFEF LVDKNLDFYF IEXNTRLQVE DATA SEQUENCE HCVSEXVSGI DIIEQXIKVA EGYALPSQES IKLNGHSIEC RITAEDSKTF DATA SEQUENCE LPSPGKITKY IPPAGRNVRX ESHCYQDYSV PAYYDSXIGK LVVWAEDRNK DATA SEQUENCE AIAKXKVALD ELLISGIKTT KDFHLSXXEN PDFINNNYDT NYLARH 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.473 174.600 -0.212 0.000 1.055 -2 S CA 0.000 58.058 58.200 -0.237 0.000 1.107 -2 S CB 0.000 63.084 63.200 -0.193 0.000 0.593 -1 N N 1.951 120.605 118.700 -0.076 0.000 2.414 -1 N HA 0.471 5.231 4.740 0.034 0.000 0.177 -1 N C 0.438 175.939 175.510 -0.015 0.000 1.062 -1 N CA 0.820 53.864 53.050 -0.011 0.000 0.890 -1 N CB 0.218 38.720 38.487 0.025 0.000 1.070 -1 N HN 0.558 nan 8.380 nan 0.000 0.454 3 I N 5.176 125.765 120.570 0.031 0.000 2.331 3 I HA 0.300 4.491 4.170 0.034 0.000 0.292 3 I C 0.995 177.129 176.117 0.028 0.000 0.998 3 I CA -0.258 61.058 61.300 0.026 0.000 1.267 3 I CB 1.192 39.209 38.000 0.028 0.000 1.386 3 I HN 0.525 nan 8.210 nan 0.000 0.476 4 K N 2.830 123.244 120.400 0.023 0.000 2.348 4 K HA 0.181 4.522 4.320 0.034 0.000 0.194 4 K C 0.370 176.981 176.600 0.019 0.000 1.052 4 K CA 0.304 56.604 56.287 0.021 0.000 1.004 4 K CB 0.650 33.161 32.500 0.019 0.000 0.873 4 K HN 0.485 nan 8.250 nan 0.000 0.523 5 S N 0.776 116.488 115.700 0.021 0.000 2.603 5 S HA 0.499 4.990 4.470 0.034 0.000 0.274 5 S C -1.553 173.063 174.600 0.027 0.000 1.168 5 S CA -0.753 57.461 58.200 0.022 0.000 0.963 5 S CB 0.801 64.015 63.200 0.025 0.000 1.078 5 S HN 0.110 nan 8.310 nan 0.000 0.477 6 I N 4.530 125.115 120.570 0.026 0.000 2.466 6 I HA 0.476 4.667 4.170 0.034 0.000 0.289 6 I C -0.632 175.514 176.117 0.048 0.000 1.026 6 I CA -0.780 60.542 61.300 0.036 0.000 1.078 6 I CB 1.926 39.940 38.000 0.022 0.000 1.249 6 I HN 0.537 nan 8.210 nan 0.000 0.429 7 L N 7.303 128.568 121.223 0.069 0.000 2.275 7 L HA 0.553 4.913 4.340 0.034 0.000 0.288 7 L C -0.643 176.290 176.870 0.105 0.000 1.046 7 L CA -0.361 54.528 54.840 0.081 0.000 0.805 7 L CB 0.918 43.027 42.059 0.083 0.000 1.193 7 L HN 0.493 nan 8.230 nan 0.000 0.426 8 I N 6.055 126.681 120.570 0.094 0.000 2.281 8 I HA 0.250 4.440 4.170 0.034 0.000 0.293 8 I C 0.560 176.726 176.117 0.081 0.000 1.085 8 I CA -0.142 61.221 61.300 0.106 0.000 1.257 8 I CB 1.250 39.272 38.000 0.035 0.000 1.430 8 I HN 0.715 nan 8.210 nan 0.000 0.489 9 A N 6.312 129.179 122.820 0.079 0.000 3.056 9 A HA 0.398 4.738 4.320 0.034 0.000 0.274 9 A C 0.055 177.609 177.584 -0.051 0.000 1.661 9 A CA 0.013 52.071 52.037 0.035 0.000 1.363 9 A CB -0.531 18.496 19.000 0.044 0.000 1.139 9 A HN 0.782 nan 8.150 nan 0.000 0.598 10 N N 0.246 118.894 118.700 -0.086 0.000 3.387 10 N HA 0.424 5.185 4.740 0.034 0.000 0.294 10 N C -1.092 174.227 175.510 -0.319 0.000 1.519 10 N CA -0.378 52.505 53.050 -0.278 0.000 0.875 10 N CB 1.283 39.672 38.487 -0.163 0.000 1.657 10 N HN 0.697 nan 8.380 nan 0.000 0.527 11 R N -0.771 119.498 120.500 -0.385 0.000 2.766 11 R HA 0.719 5.079 4.340 0.034 0.000 0.270 11 R C 0.375 176.492 176.300 -0.304 0.000 1.035 11 R CA -0.093 55.828 56.100 -0.298 0.000 0.911 11 R CB 0.333 30.375 30.300 -0.430 0.000 1.243 11 R HN 0.728 nan 8.270 nan 0.000 0.460 12 G N 1.065 109.715 108.800 -0.251 0.000 2.601 12 G HA2 -0.387 3.594 3.960 0.034 0.000 0.252 12 G HA3 -0.387 3.594 3.960 0.034 0.000 0.252 12 G C 0.507 175.047 174.900 -0.600 0.000 1.294 12 G CA 0.732 45.444 45.100 -0.647 0.000 0.912 12 G HN 0.885 nan 8.290 nan 0.000 0.574 13 E N -0.568 119.411 120.200 -0.368 0.000 2.110 13 E HA -0.070 4.301 4.350 0.034 0.000 0.193 13 E C 2.471 179.038 176.600 -0.055 0.000 0.988 13 E CA 2.060 58.452 56.400 -0.014 0.000 0.804 13 E CB -0.232 29.584 29.700 0.195 0.000 0.745 13 E HN 0.769 nan 8.360 nan 0.000 0.458 14 I N 0.302 120.822 120.570 -0.083 0.000 2.361 14 I HA -0.099 4.092 4.170 0.034 0.000 0.251 14 I C 1.977 177.963 176.117 -0.217 0.000 1.133 14 I CA 1.398 62.626 61.300 -0.121 0.000 1.413 14 I CB -0.733 37.033 38.000 -0.390 0.000 1.073 14 I HN 0.179 nan 8.210 nan 0.000 0.424 15 A N -0.016 122.567 122.820 -0.394 0.000 1.898 15 A HA -0.165 4.175 4.320 0.034 0.000 0.216 15 A C 2.208 179.534 177.584 -0.431 0.000 1.181 15 A CA 1.796 53.510 52.037 -0.538 0.000 0.620 15 A CB -1.011 17.345 19.000 -1.074 0.000 0.819 15 A HN 0.478 nan 8.150 nan 0.000 0.442 16 L N -0.042 120.971 121.223 -0.351 0.000 2.005 16 L HA -0.085 4.276 4.340 0.034 0.000 0.207 16 L C 2.427 179.286 176.870 -0.019 0.000 1.072 16 L CA 2.547 57.363 54.840 -0.040 0.000 0.744 16 L CB -0.734 41.408 42.059 0.140 0.000 0.895 16 L HN 0.435 nan 8.230 nan 0.000 0.433 17 R N 0.308 120.796 120.500 -0.019 0.000 2.096 17 R HA -0.155 4.205 4.340 0.034 0.000 0.240 17 R C 2.091 178.335 176.300 -0.092 0.000 1.139 17 R CA 2.048 58.149 56.100 0.002 0.000 0.952 17 R CB -1.005 29.351 30.300 0.092 0.000 0.854 17 R HN 0.484 nan 8.270 nan 0.000 0.436 18 A N 0.764 123.466 122.820 -0.196 0.000 1.898 18 A HA -0.100 4.241 4.320 0.034 0.000 0.216 18 A C 2.286 179.708 177.584 -0.270 0.000 1.181 18 A CA 1.426 53.223 52.037 -0.400 0.000 0.620 18 A CB -0.813 17.807 19.000 -0.633 0.000 0.819 18 A HN 0.460 nan 8.150 nan 0.000 0.442 19 L N -0.399 120.727 121.223 -0.161 0.000 2.013 19 L HA -0.277 4.083 4.340 0.034 0.000 0.212 19 L C 2.691 179.521 176.870 -0.067 0.000 1.073 19 L CA 2.099 56.894 54.840 -0.075 0.000 0.753 19 L CB -0.300 41.772 42.059 0.022 0.000 0.890 19 L HN 0.367 nan 8.230 nan 0.000 0.432 20 R N -1.145 119.317 120.500 -0.063 0.000 2.083 20 R HA -0.160 4.201 4.340 0.034 0.000 0.237 20 R C 2.178 178.431 176.300 -0.079 0.000 1.137 20 R CA 2.100 58.158 56.100 -0.069 0.000 0.951 20 R CB -0.851 29.416 30.300 -0.054 0.000 0.851 20 R HN 0.403 nan 8.270 nan 0.000 0.434 21 T N 1.151 115.646 114.554 -0.099 0.000 2.746 21 T HA -0.068 4.302 4.350 0.034 0.000 0.267 21 T C 1.880 176.518 174.700 -0.103 0.000 1.039 21 T CA 1.173 63.213 62.100 -0.101 0.000 1.142 21 T CB -0.144 68.648 68.868 -0.127 0.000 0.866 21 T HN 0.131 nan 8.240 nan 0.000 0.444 22 I N 0.680 121.173 120.570 -0.129 0.000 2.208 22 I HA -0.198 3.992 4.170 0.034 0.000 0.245 22 I C 2.475 178.555 176.117 -0.060 0.000 1.097 22 I CA 1.428 62.669 61.300 -0.100 0.000 1.363 22 I CB -0.234 37.698 38.000 -0.112 0.000 1.051 22 I HN 0.194 nan 8.210 nan 0.000 0.413 23 K N 0.321 120.687 120.400 -0.056 0.000 2.167 23 K HA 0.005 4.345 4.320 0.034 0.000 0.203 23 K C 0.794 177.368 176.600 -0.044 0.000 1.052 23 K CA 0.451 56.713 56.287 -0.041 0.000 0.956 23 K CB -0.045 32.432 32.500 -0.038 0.000 0.735 23 K HN 0.371 nan 8.250 nan 0.000 0.451 27 K N 1.096 121.492 120.400 -0.007 0.000 2.087 27 K HA 0.527 4.868 4.320 0.034 0.000 0.255 27 K C -0.184 176.415 176.600 -0.001 0.000 0.988 27 K CA -0.707 55.580 56.287 -0.001 0.000 0.915 27 K CB 1.115 33.614 32.500 -0.001 0.000 1.043 27 K HN -0.159 nan 8.250 nan 0.000 0.457 28 K N 1.232 121.637 120.400 0.007 0.000 2.339 28 K HA 0.191 4.531 4.320 0.034 0.000 0.286 28 K C -0.406 176.203 176.600 0.014 0.000 1.050 28 K CA -0.201 56.094 56.287 0.014 0.000 0.956 28 K CB 1.280 33.792 32.500 0.020 0.000 0.990 28 K HN 0.692 nan 8.250 nan 0.000 0.475 29 A N 4.929 127.760 122.820 0.018 0.000 2.252 29 A HA 0.475 4.816 4.320 0.034 0.000 0.309 29 A C -0.112 177.501 177.584 0.049 0.000 1.285 29 A CA -0.694 51.357 52.037 0.022 0.000 0.900 29 A CB -0.140 18.869 19.000 0.017 0.000 1.157 29 A HN 0.691 nan 8.150 nan 0.000 0.536 30 I N 2.603 123.206 120.570 0.055 0.000 2.339 30 I HA 0.272 4.463 4.170 0.034 0.000 0.290 30 I C -0.132 176.044 176.117 0.099 0.000 0.994 30 I CA -0.289 61.056 61.300 0.075 0.000 1.191 30 I CB 1.338 39.376 38.000 0.064 0.000 1.343 30 I HN 0.532 nan 8.210 nan 0.000 0.458 31 C N 5.729 125.113 119.300 0.140 0.000 2.335 31 C HA 0.785 5.265 4.460 0.034 0.000 0.363 31 C C 0.309 175.435 174.990 0.227 0.000 1.198 31 C CA -0.512 58.627 59.018 0.201 0.000 2.279 31 C CB 1.392 29.311 27.740 0.299 0.000 2.334 31 C HN 0.632 nan 8.230 nan 0.000 0.559 32 V N 0.541 120.613 119.914 0.263 0.000 3.040 32 V HA 0.925 5.065 4.120 0.034 0.000 0.312 32 V C -1.270 175.038 176.094 0.358 0.000 1.115 32 V CA -0.712 61.705 62.300 0.195 0.000 0.998 32 V CB 1.582 33.431 31.823 0.045 0.000 1.042 32 V HN 1.005 nan 8.190 nan 0.000 0.433 33 Y N 0.363 120.679 120.300 0.027 0.000 2.558 33 Y HA 0.846 5.409 4.550 0.022 0.000 0.333 33 Y C -0.193 175.615 175.900 -0.153 0.000 1.125 33 Y CA -0.376 57.760 58.100 0.061 0.000 1.039 33 Y CB 0.925 39.455 38.460 0.117 0.000 1.331 33 Y HN 1.030 nan 8.280 nan 0.000 0.456 34 S N 0.473 116.104 115.700 -0.115 0.000 2.681 34 S HA 0.206 4.697 4.470 0.034 0.000 0.270 34 S C 0.769 175.426 174.600 0.095 0.000 1.209 34 S CA 0.029 58.124 58.200 -0.175 0.000 0.988 34 S CB 1.564 64.675 63.200 -0.149 0.000 1.006 34 S HN 0.979 nan 8.310 nan 0.000 0.558 35 E N 0.253 120.475 120.200 0.037 0.000 2.204 35 E HA -0.081 4.289 4.350 0.034 0.000 0.194 35 E C 1.889 178.567 176.600 0.129 0.000 0.989 35 E CA 0.882 57.344 56.400 0.105 0.000 0.824 35 E CB -0.467 29.254 29.700 0.035 0.000 0.756 35 E HN 0.801 nan 8.360 nan 0.000 0.477 36 A N 0.594 123.482 122.820 0.114 0.000 2.119 36 A HA -0.086 4.254 4.320 0.034 0.000 0.217 36 A C 1.230 178.916 177.584 0.171 0.000 1.153 36 A CA 0.995 53.101 52.037 0.115 0.000 0.692 36 A CB 0.140 19.189 19.000 0.082 0.000 0.799 36 A HN 0.152 nan 8.150 nan 0.000 0.458 37 D N -0.456 120.090 120.400 0.243 0.000 2.424 37 D HA 0.073 4.733 4.640 0.034 0.000 0.220 37 D C 1.310 177.686 176.300 0.127 0.000 1.150 37 D CA 0.260 54.418 54.000 0.263 0.000 0.831 37 D CB 0.342 41.383 40.800 0.400 0.000 0.981 37 D HN 0.616 nan 8.370 nan 0.000 0.500 38 K N 0.094 120.554 120.400 0.099 0.000 2.211 38 K HA -0.100 4.240 4.320 0.034 0.000 0.204 38 K C 0.853 177.358 176.600 -0.158 0.000 1.047 38 K CA 1.088 57.303 56.287 -0.120 0.000 0.935 38 K CB 0.011 32.515 32.500 0.008 0.000 0.728 38 K HN -0.139 nan 8.250 nan 0.000 0.452 39 D N 1.025 121.427 120.400 0.005 0.000 2.319 39 D HA 0.126 4.787 4.640 0.034 0.000 0.230 39 D C -0.211 176.151 176.300 0.104 0.000 1.094 39 D CA 0.236 54.284 54.000 0.080 0.000 0.856 39 D CB 0.029 40.956 40.800 0.211 0.000 0.915 39 D HN 0.385 nan 8.370 nan 0.000 0.517 40 A N 0.838 123.605 122.820 -0.089 0.000 2.520 40 A HA 0.051 4.392 4.320 0.034 0.000 0.245 40 A C 1.368 178.609 177.584 -0.571 0.000 1.072 40 A CA -0.322 51.515 52.037 -0.333 0.000 0.761 40 A CB 0.367 18.957 19.000 -0.683 0.000 1.004 40 A HN 0.193 nan 8.150 nan 0.000 0.499 41 L N 3.597 124.560 121.223 -0.433 0.000 2.083 41 L HA -0.183 4.178 4.340 0.034 0.000 0.209 41 L C 2.105 178.626 176.870 -0.582 0.000 1.083 41 L CA 2.563 57.112 54.840 -0.485 0.000 0.752 41 L CB -1.088 40.802 42.059 -0.282 0.000 0.899 41 L HN 0.868 nan 8.230 nan 0.000 0.433 42 Y N -2.325 117.846 120.300 -0.214 0.000 2.497 42 Y HA -0.009 4.554 4.550 0.022 0.000 0.292 42 Y C 1.986 177.800 175.900 -0.145 0.000 1.137 42 Y CA 0.553 58.574 58.100 -0.132 0.000 1.285 42 Y CB -1.269 37.200 38.460 0.015 0.000 0.991 42 Y HN 0.106 nan 8.280 nan 0.000 0.556 43 L N 0.486 121.454 121.223 -0.426 0.000 2.201 43 L HA -0.128 4.232 4.340 0.034 0.000 0.212 43 L C 2.265 179.000 176.870 -0.224 0.000 1.105 43 L CA 1.231 55.910 54.840 -0.268 0.000 0.775 43 L CB -0.488 41.306 42.059 -0.441 0.000 0.913 43 L HN 0.222 nan 8.230 nan 0.000 0.440 44 K N -0.522 119.666 120.400 -0.354 0.000 2.288 44 K HA -0.091 4.250 4.320 0.034 0.000 0.201 44 K C 1.606 178.135 176.600 -0.118 0.000 1.048 44 K CA 1.035 57.141 56.287 -0.301 0.000 0.956 44 K CB 0.067 32.300 32.500 -0.444 0.000 0.746 44 K HN 0.300 nan 8.250 nan 0.000 0.461 45 Y N 0.261 120.547 120.300 -0.024 0.000 2.478 45 Y HA 0.259 4.822 4.550 0.020 0.000 0.261 45 Y C 1.096 177.006 175.900 0.018 0.000 1.127 45 Y CA -1.153 56.947 58.100 0.000 0.000 1.288 45 Y CB -0.467 38.004 38.460 0.019 0.000 1.084 45 Y HN -0.134 nan 8.280 nan 0.000 0.530 46 A N 0.560 123.476 122.820 0.160 0.000 2.366 46 A HA 0.088 4.428 4.320 0.034 0.000 0.249 46 A C 1.164 178.799 177.584 0.085 0.000 1.084 46 A CA 0.004 52.115 52.037 0.123 0.000 0.794 46 A CB 0.232 19.306 19.000 0.124 0.000 1.034 46 A HN 0.353 nan 8.150 nan 0.000 0.491 47 D N 0.091 120.532 120.400 0.069 0.000 2.234 47 D HA 0.216 4.876 4.640 0.034 0.000 0.205 47 D C 0.629 176.960 176.300 0.051 0.000 0.962 47 D CA 1.804 55.835 54.000 0.051 0.000 0.855 47 D CB 0.186 41.011 40.800 0.040 0.000 0.951 47 D HN 0.683 nan 8.370 nan 0.000 0.500 48 A N -0.191 122.667 122.820 0.063 0.000 2.604 48 A HA 0.550 4.891 4.320 0.034 0.000 0.295 48 A C -1.167 176.477 177.584 0.099 0.000 1.067 48 A CA -0.516 51.562 52.037 0.068 0.000 0.683 48 A CB 1.997 21.032 19.000 0.057 0.000 1.281 48 A HN -0.083 nan 8.150 nan 0.000 0.407 49 S N 1.181 116.956 115.700 0.126 0.000 2.594 49 S HA 0.610 5.100 4.470 0.034 0.000 0.296 49 S C -0.835 173.912 174.600 0.246 0.000 1.124 49 S CA -0.486 57.849 58.200 0.224 0.000 1.011 49 S CB 0.988 64.334 63.200 0.243 0.000 1.016 49 S HN 0.523 nan 8.310 nan 0.000 0.485 50 I N 1.966 122.625 120.570 0.148 0.000 2.339 50 I HA 0.287 4.477 4.170 0.034 0.000 0.290 50 I C 0.567 176.451 176.117 -0.388 0.000 0.994 50 I CA -1.071 60.204 61.300 -0.041 0.000 1.191 50 I CB 0.778 38.748 38.000 -0.051 0.000 1.343 50 I HN 0.662 nan 8.210 nan 0.000 0.458 51 C N 7.771 126.693 119.300 -0.630 0.000 2.629 51 C HA 0.330 4.810 4.460 0.034 0.000 0.410 51 C C 1.782 176.480 174.990 -0.487 0.000 1.339 51 C CA -0.326 58.114 59.018 -0.964 0.000 1.810 51 C CB -1.073 26.262 27.740 -0.675 0.000 2.549 51 C HN 0.778 nan 8.230 nan 0.000 0.589 52 I N 3.998 124.282 120.570 -0.476 0.000 4.082 52 I HA 0.552 4.742 4.170 0.034 0.000 0.337 52 I C 0.746 176.696 176.117 -0.278 0.000 1.352 52 I CA 0.406 61.511 61.300 -0.326 0.000 1.097 52 I CB -0.385 37.416 38.000 -0.332 0.000 1.048 52 I HN 0.817 nan 8.210 nan 0.000 0.393 53 G N 1.244 109.877 108.800 -0.279 0.000 2.356 53 G HA2 0.054 4.034 3.960 0.034 0.000 0.288 53 G HA3 0.054 4.034 3.960 0.034 0.000 0.288 53 G C -1.505 173.299 174.900 -0.160 0.000 1.302 53 G CA -0.987 43.998 45.100 -0.192 0.000 0.887 53 G HN -0.013 nan 8.290 nan 0.000 0.521 54 K N 0.686 121.022 120.400 -0.108 0.000 2.451 54 K HA 0.427 4.767 4.320 0.034 0.000 0.280 54 K C 1.484 178.041 176.600 -0.071 0.000 1.020 54 K CA 0.504 56.748 56.287 -0.071 0.000 1.008 54 K CB 1.366 33.836 32.500 -0.050 0.000 0.917 54 K HN 0.767 nan 8.250 nan 0.000 0.478 55 A N 4.604 127.397 122.820 -0.045 0.000 1.828 55 A HA -0.195 4.145 4.320 0.034 0.000 0.215 55 A C 2.180 179.734 177.584 -0.051 0.000 1.203 55 A CA 1.584 53.603 52.037 -0.030 0.000 0.614 55 A CB -0.489 18.513 19.000 0.002 0.000 0.844 55 A HN 0.910 nan 8.150 nan 0.000 0.445 56 R N -0.120 120.353 120.500 -0.045 0.000 2.259 56 R HA -0.193 4.168 4.340 0.034 0.000 0.247 56 R C 0.599 176.870 176.300 -0.048 0.000 1.114 56 R CA 1.911 57.981 56.100 -0.050 0.000 0.926 56 R CB -0.859 29.422 30.300 -0.031 0.000 0.937 56 R HN 0.444 nan 8.270 nan 0.000 0.434 57 S N 0.011 115.702 115.700 -0.015 0.000 2.466 57 S HA -0.004 4.486 4.470 0.034 0.000 0.286 57 S C 0.887 175.524 174.600 0.062 0.000 1.221 57 S CA 0.086 58.301 58.200 0.026 0.000 1.091 57 S CB 1.241 64.455 63.200 0.024 0.000 0.956 57 S HN 0.467 nan 8.310 nan 0.000 0.501 58 S N 3.273 119.056 115.700 0.138 0.000 2.528 58 S HA -0.165 4.325 4.470 0.034 0.000 0.244 58 S C 1.730 176.531 174.600 0.336 0.000 0.982 58 S CA 1.416 59.833 58.200 0.362 0.000 0.953 58 S CB -0.255 63.299 63.200 0.589 0.000 0.754 58 S HN 0.779 nan 8.310 nan 0.000 0.529 59 E N 2.367 122.673 120.200 0.177 0.000 2.114 59 E HA -0.194 4.176 4.350 0.034 0.000 0.199 59 E C 1.972 178.606 176.600 0.056 0.000 1.008 59 E CA 2.299 58.768 56.400 0.115 0.000 0.810 59 E CB -0.901 28.834 29.700 0.058 0.000 0.739 59 E HN 0.724 nan 8.360 nan 0.000 0.456 60 S N -0.634 115.051 115.700 -0.024 0.000 2.365 60 S HA -0.261 4.229 4.470 0.034 0.000 0.225 60 S C 2.023 176.471 174.600 -0.252 0.000 1.039 60 S CA 1.493 59.587 58.200 -0.176 0.000 1.033 60 S CB -1.135 61.886 63.200 -0.298 0.000 0.887 60 S HN 0.461 nan 8.310 nan 0.000 0.447 61 Y N 1.646 121.892 120.300 -0.089 0.000 2.483 61 Y HA 0.212 4.779 4.550 0.027 0.000 0.291 61 Y C 1.902 177.727 175.900 -0.125 0.000 1.143 61 Y CA 0.488 58.450 58.100 -0.229 0.000 1.289 61 Y CB -0.391 37.695 38.460 -0.623 0.000 0.983 61 Y HN 0.245 nan 8.280 nan 0.000 0.556 62 L N -0.149 121.150 121.223 0.127 0.000 2.667 62 L HA 0.113 4.474 4.340 0.034 0.000 0.232 62 L C 0.361 177.228 176.870 -0.006 0.000 1.138 62 L CA -0.166 54.729 54.840 0.091 0.000 0.921 62 L CB -0.111 42.050 42.059 0.169 0.000 1.180 62 L HN 0.032 nan 8.230 nan 0.000 0.487 63 N N 1.220 119.892 118.700 -0.046 0.000 2.469 63 N HA 0.188 4.948 4.740 0.034 0.000 0.239 63 N C 0.881 176.346 175.510 -0.076 0.000 1.053 63 N CA 0.078 53.096 53.050 -0.054 0.000 0.937 63 N CB 0.676 39.123 38.487 -0.066 0.000 1.163 63 N HN 0.118 nan 8.380 nan 0.000 0.509 64 I N 4.623 125.165 120.570 -0.046 0.000 2.163 64 I HA -0.112 4.078 4.170 0.034 0.000 0.240 64 I C -0.748 175.382 176.117 0.021 0.000 1.081 64 I CA 0.739 62.034 61.300 -0.009 0.000 1.353 64 I CB -0.915 37.140 38.000 0.093 0.000 1.054 64 I HN 0.435 nan 8.210 nan 0.000 0.407 65 P HA -0.226 nan 4.420 nan 0.000 0.215 65 P C 1.516 178.798 177.300 -0.030 0.000 1.157 65 P CA 2.103 65.199 63.100 -0.006 0.000 0.874 65 P CB -0.063 31.637 31.700 0.000 0.000 0.790 66 A N -0.567 122.225 122.820 -0.047 0.000 1.908 66 A HA -0.197 4.143 4.320 0.034 0.000 0.218 66 A C 2.172 179.715 177.584 -0.068 0.000 1.181 66 A CA 1.592 53.586 52.037 -0.071 0.000 0.627 66 A CB -1.523 17.413 19.000 -0.106 0.000 0.818 66 A HN 0.052 nan 8.150 nan 0.000 0.445 67 I N -0.603 119.933 120.570 -0.058 0.000 2.163 67 I HA -0.203 3.988 4.170 0.034 0.000 0.240 67 I C 2.367 178.503 176.117 0.032 0.000 1.081 67 I CA 1.355 62.643 61.300 -0.021 0.000 1.353 67 I CB -1.217 36.757 38.000 -0.044 0.000 1.054 67 I HN 0.204 nan 8.210 nan 0.000 0.407 68 I N 1.484 122.073 120.570 0.032 0.000 2.226 68 I HA -0.218 3.973 4.170 0.034 0.000 0.245 68 I C 2.748 178.820 176.117 -0.074 0.000 1.100 68 I CA 1.567 62.835 61.300 -0.054 0.000 1.374 68 I CB -0.788 37.065 38.000 -0.244 0.000 1.057 68 I HN 0.119 nan 8.210 nan 0.000 0.413 69 A N 0.242 123.027 122.820 -0.058 0.000 1.902 69 A HA -0.163 4.177 4.320 0.034 0.000 0.217 69 A C 2.535 180.105 177.584 -0.024 0.000 1.181 69 A CA 1.952 53.967 52.037 -0.036 0.000 0.623 69 A CB -1.105 17.876 19.000 -0.032 0.000 0.818 69 A HN 0.410 nan 8.150 nan 0.000 0.443 70 A N -0.072 122.732 122.820 -0.026 0.000 1.877 70 A HA 0.130 4.470 4.320 0.034 0.000 0.216 70 A C 2.537 180.125 177.584 0.007 0.000 1.186 70 A CA 2.233 54.260 52.037 -0.017 0.000 0.620 70 A CB -1.122 17.861 19.000 -0.027 0.000 0.822 70 A HN 1.116 nan 8.150 nan 0.000 0.443 71 A N -0.284 122.547 122.820 0.018 0.000 1.908 71 A HA -0.209 4.132 4.320 0.034 0.000 0.218 71 A C 1.957 179.555 177.584 0.024 0.000 1.181 71 A CA 1.786 53.841 52.037 0.031 0.000 0.627 71 A CB -0.528 18.498 19.000 0.042 0.000 0.818 71 A HN 0.663 nan 8.150 nan 0.000 0.445 72 E N -1.081 119.127 120.200 0.013 0.000 2.072 72 E HA -0.092 4.278 4.350 0.034 0.000 0.190 72 E C 1.870 178.483 176.600 0.022 0.000 0.982 72 E CA 0.914 57.329 56.400 0.024 0.000 0.803 72 E CB -0.198 29.521 29.700 0.031 0.000 0.755 72 E HN 0.605 nan 8.360 nan 0.000 0.453 73 I N 1.009 121.587 120.570 0.014 0.000 2.361 73 I HA -0.214 3.977 4.170 0.034 0.000 0.251 73 I C 2.037 178.165 176.117 0.017 0.000 1.133 73 I CA 1.027 62.334 61.300 0.013 0.000 1.413 73 I CB 0.076 38.079 38.000 0.005 0.000 1.073 73 I HN -0.006 nan 8.210 nan 0.000 0.424 74 A N -0.848 121.985 122.820 0.021 0.000 2.218 74 A HA 0.043 4.384 4.320 0.034 0.000 0.209 74 A C 1.067 178.667 177.584 0.027 0.000 1.168 74 A CA 0.368 52.421 52.037 0.027 0.000 0.804 74 A CB -0.363 18.657 19.000 0.033 0.000 0.834 74 A HN 0.531 nan 8.150 nan 0.000 0.482 75 E N -1.792 118.424 120.200 0.027 0.000 2.513 75 E HA -0.198 4.172 4.350 0.034 0.000 0.257 75 E C 0.185 176.802 176.600 0.029 0.000 1.098 75 E CA 0.135 56.551 56.400 0.027 0.000 0.752 75 E CB -2.014 27.700 29.700 0.023 0.000 1.324 75 E HN 0.781 nan 8.360 nan 0.000 0.403 76 A N 1.393 124.233 122.820 0.033 0.000 2.401 76 A HA 0.257 4.597 4.320 0.034 0.000 0.259 76 A C 0.983 178.587 177.584 0.034 0.000 1.103 76 A CA 0.056 52.114 52.037 0.035 0.000 0.789 76 A CB 0.375 19.401 19.000 0.043 0.000 1.035 76 A HN 0.284 nan 8.150 nan 0.000 0.491 77 D N 0.761 121.179 120.400 0.030 0.000 2.369 77 D HA 0.395 5.056 4.640 0.034 0.000 0.211 77 D C 0.321 176.637 176.300 0.026 0.000 1.077 77 D CA 0.874 54.890 54.000 0.026 0.000 0.842 77 D CB 0.161 40.973 40.800 0.020 0.000 0.947 77 D HN 0.629 nan 8.370 nan 0.000 0.509 78 A N 0.088 122.927 122.820 0.031 0.000 2.587 78 A HA 0.681 5.021 4.320 0.034 0.000 0.293 78 A C -1.521 176.089 177.584 0.044 0.000 1.087 78 A CA -0.777 51.277 52.037 0.029 0.000 0.692 78 A CB 1.461 20.475 19.000 0.023 0.000 1.291 78 A HN 0.096 nan 8.150 nan 0.000 0.407 79 I N 1.158 121.748 120.570 0.033 0.000 2.447 79 I HA 0.337 4.527 4.170 0.034 0.000 0.287 79 I C -1.297 174.808 176.117 -0.020 0.000 1.023 79 I CA -0.325 61.013 61.300 0.063 0.000 1.083 79 I CB 1.725 39.814 38.000 0.148 0.000 1.245 79 I HN 0.678 nan 8.210 nan 0.000 0.434 80 F N 9.802 129.687 119.950 -0.108 0.000 2.391 80 F HA 0.473 5.021 4.527 0.034 0.000 0.359 80 F C -1.773 173.942 175.800 -0.140 0.000 1.122 80 F CA -1.910 55.985 58.000 -0.174 0.000 1.120 80 F CB 1.289 40.208 39.000 -0.135 0.000 1.142 80 F HN 0.280 nan 8.300 nan 0.000 0.483 81 P HA 0.198 nan 4.420 nan 0.000 0.252 81 P C 0.866 177.950 177.300 -0.360 0.000 1.218 81 P CA 0.984 63.892 63.100 -0.321 0.000 0.807 81 P CB 0.365 31.946 31.700 -0.198 0.000 1.072 82 G N 1.084 109.423 108.800 -0.768 0.000 2.596 82 G HA2 -0.251 3.729 3.960 0.034 0.000 0.295 82 G HA3 -0.251 3.729 3.960 0.034 0.000 0.295 82 G C -0.688 174.006 174.900 -0.342 0.000 1.240 82 G CA 0.563 45.343 45.100 -0.534 0.000 0.985 82 G HN 0.386 nan 8.290 nan 0.000 0.555 83 Y N -1.224 119.077 120.300 0.001 0.000 2.562 83 Y HA 0.684 5.260 4.550 0.042 0.000 0.343 83 Y C 0.908 176.821 175.900 0.022 0.000 1.025 83 Y CA -0.445 57.657 58.100 0.005 0.000 1.082 83 Y CB 0.893 39.356 38.460 0.005 0.000 1.264 83 Y HN 2.450 nan 8.280 nan 0.000 0.478 84 G N 0.655 109.546 108.800 0.153 0.000 2.698 84 G HA2 -0.132 3.849 3.960 0.034 0.000 0.233 84 G HA3 -0.132 3.849 3.960 0.034 0.000 0.233 84 G C -0.279 174.635 174.900 0.024 0.000 1.352 84 G CA 0.002 45.070 45.100 -0.054 0.000 0.879 84 G HN 1.164 nan 8.290 nan 0.000 0.567 85 F N -2.168 117.801 119.950 0.031 0.000 3.078 85 F HA -0.289 4.262 4.527 0.041 0.000 0.250 85 F C 2.351 178.156 175.800 0.008 0.000 1.463 85 F CA 2.239 60.249 58.000 0.017 0.000 1.788 85 F CB -1.489 37.506 39.000 -0.008 0.000 0.886 85 F HN 0.546 nan 8.300 nan 0.000 0.305 86 L N 0.554 121.896 121.223 0.198 0.000 2.591 86 L HA 0.086 4.447 4.340 0.034 0.000 0.228 86 L C 2.022 179.056 176.870 0.274 0.000 1.133 86 L CA 0.760 55.654 54.840 0.091 0.000 0.880 86 L CB -0.636 41.212 42.059 -0.353 0.000 1.033 86 L HN 0.596 nan 8.230 nan 0.000 0.450 87 S N -0.333 115.509 115.700 0.237 0.000 2.440 87 S HA -0.186 4.305 4.470 0.034 0.000 0.238 87 S C 1.257 176.027 174.600 0.284 0.000 1.010 87 S CA 1.105 59.465 58.200 0.267 0.000 0.972 87 S CB -0.129 63.143 63.200 0.121 0.000 0.774 87 S HN 0.587 nan 8.310 nan 0.000 0.501 88 E N 0.784 121.093 120.200 0.182 0.000 2.887 88 E HA 0.247 4.617 4.350 0.034 0.000 0.206 88 E C -0.738 175.907 176.600 0.074 0.000 0.983 88 E CA -0.313 56.155 56.400 0.113 0.000 1.141 88 E CB 0.320 30.062 29.700 0.069 0.000 1.061 88 E HN 0.327 nan 8.360 nan 0.000 0.468 89 N N 1.870 120.635 118.700 0.108 0.000 2.462 89 N HA 0.046 4.806 4.740 0.034 0.000 0.242 89 N C 0.668 176.195 175.510 0.028 0.000 1.010 89 N CA 0.215 53.318 53.050 0.088 0.000 0.939 89 N CB 0.909 39.478 38.487 0.137 0.000 1.127 89 N HN 0.180 nan 8.380 nan 0.000 0.509 90 Q N 1.891 121.682 119.800 -0.016 0.000 2.170 90 Q HA -0.156 4.204 4.340 0.034 0.000 0.203 90 Q C 1.471 177.429 176.000 -0.071 0.000 0.976 90 Q CA 1.091 56.848 55.803 -0.075 0.000 0.858 90 Q CB 0.051 28.760 28.738 -0.048 0.000 0.907 90 Q HN 0.670 nan 8.270 nan 0.000 0.433 91 N N 0.210 118.910 118.700 -0.001 0.000 2.188 91 N HA -0.162 4.598 4.740 0.034 0.000 0.184 91 N C 1.719 177.261 175.510 0.053 0.000 1.018 91 N CA 0.665 53.728 53.050 0.022 0.000 0.858 91 N CB -0.030 38.488 38.487 0.051 0.000 0.989 91 N HN 0.154 nan 8.380 nan 0.000 0.426 92 F N 2.065 121.972 119.950 -0.073 0.000 2.171 92 F HA -0.087 4.455 4.527 0.026 0.000 0.300 92 F C 2.089 177.796 175.800 -0.155 0.000 1.090 92 F CA 0.835 58.795 58.000 -0.066 0.000 1.293 92 F CB -0.551 38.439 39.000 -0.017 0.000 1.013 92 F HN -0.176 nan 8.300 nan 0.000 0.486 93 V N 0.656 120.290 119.914 -0.468 0.000 2.295 93 V HA -0.308 3.832 4.120 0.034 0.000 0.246 93 V C 2.274 178.118 176.094 -0.416 0.000 1.049 93 V CA 2.402 64.247 62.300 -0.759 0.000 1.024 93 V CB -0.766 30.567 31.823 -0.816 0.000 0.648 93 V HN 0.345 nan 8.190 nan 0.000 0.447 94 E N -0.222 119.832 120.200 -0.243 0.000 2.106 94 E HA -0.150 4.220 4.350 0.034 0.000 0.192 94 E C 2.175 178.718 176.600 -0.095 0.000 0.984 94 E CA 1.231 57.547 56.400 -0.140 0.000 0.806 94 E CB -0.189 29.460 29.700 -0.085 0.000 0.750 94 E HN 0.547 nan 8.360 nan 0.000 0.458 95 I N 0.727 121.251 120.570 -0.077 0.000 2.286 95 I HA -0.330 3.861 4.170 0.034 0.000 0.248 95 I C 2.308 178.442 176.117 0.028 0.000 1.115 95 I CA 0.644 61.959 61.300 0.025 0.000 1.392 95 I CB -0.192 37.854 38.000 0.076 0.000 1.065 95 I HN 0.271 nan 8.210 nan 0.000 0.418 96 C N 0.504 119.694 119.300 -0.183 0.000 2.432 96 C HA -0.166 4.315 4.460 0.034 0.000 0.277 96 C C 3.182 178.151 174.990 -0.035 0.000 1.249 96 C CA 1.034 59.957 59.018 -0.158 0.000 1.725 96 C CB -1.214 26.355 27.740 -0.285 0.000 2.028 96 C HN 0.610 nan 8.230 nan 0.000 0.477 97 A N -0.025 122.755 122.820 -0.067 0.000 1.940 97 A HA -0.233 4.108 4.320 0.034 0.000 0.219 97 A C 2.168 179.740 177.584 -0.020 0.000 1.176 97 A CA 1.803 53.816 52.037 -0.041 0.000 0.631 97 A CB -0.534 18.427 19.000 -0.064 0.000 0.814 97 A HN 0.700 nan 8.150 nan 0.000 0.446 98 K N -1.147 119.248 120.400 -0.008 0.000 2.147 98 K HA -0.128 4.212 4.320 0.034 0.000 0.205 98 K C 1.135 177.670 176.600 -0.109 0.000 1.049 98 K CA 1.314 57.570 56.287 -0.051 0.000 0.936 98 K CB -0.190 32.279 32.500 -0.052 0.000 0.722 98 K HN 0.684 nan 8.250 nan 0.000 0.446 99 H N 0.115 119.166 119.070 -0.032 0.000 2.517 99 H HA 0.126 4.703 4.556 0.036 0.000 0.282 99 H C -0.258 175.060 175.328 -0.017 0.000 1.023 99 H CA -0.048 55.989 56.048 -0.017 0.000 1.169 99 H CB 0.219 29.977 29.762 -0.006 0.000 1.454 99 H HN 0.241 nan 8.280 nan 0.000 0.556 100 N N 0.961 119.694 118.700 0.055 0.000 2.738 100 N HA -0.177 4.583 4.740 0.034 0.000 0.249 100 N C -0.656 174.875 175.510 0.036 0.000 1.047 100 N CA 0.568 53.635 53.050 0.027 0.000 0.707 100 N CB -1.333 37.163 38.487 0.014 0.000 0.937 100 N HN 0.410 nan 8.380 nan 0.000 0.545 101 I N 0.475 121.067 120.570 0.037 0.000 2.406 101 I HA 0.167 4.358 4.170 0.034 0.000 0.290 101 I C 0.484 176.611 176.117 0.017 0.000 0.999 101 I CA -0.882 60.434 61.300 0.027 0.000 1.124 101 I CB 1.819 39.835 38.000 0.026 0.000 1.289 101 I HN -0.128 nan 8.210 nan 0.000 0.441 102 K N 6.411 126.821 120.400 0.018 0.000 2.349 102 K HA 0.162 4.503 4.320 0.034 0.000 0.289 102 K C -0.888 175.738 176.600 0.043 0.000 1.064 102 K CA 0.103 56.403 56.287 0.023 0.000 0.947 102 K CB 0.177 32.680 32.500 0.005 0.000 1.007 102 K HN 0.353 nan 8.250 nan 0.000 0.478 103 F N 6.381 126.270 119.950 -0.102 0.000 2.444 103 F HA 0.311 4.862 4.527 0.040 0.000 0.360 103 F C -0.128 175.628 175.800 -0.074 0.000 1.106 103 F CA -0.574 57.356 58.000 -0.117 0.000 1.170 103 F CB 0.287 39.176 39.000 -0.185 0.000 1.113 103 F HN 0.474 nan 8.300 nan 0.000 0.521 104 I N 7.224 127.503 120.570 -0.485 0.000 2.311 104 I HA 0.421 4.612 4.170 0.034 0.000 0.297 104 I C 0.627 176.453 176.117 -0.484 0.000 1.131 104 I CA 0.399 61.506 61.300 -0.323 0.000 1.289 104 I CB -0.720 37.208 38.000 -0.120 0.000 1.446 104 I HN 0.807 nan 8.210 nan 0.000 0.524 105 G N 7.263 115.958 108.800 -0.176 0.000 2.324 105 G HA2 0.211 4.192 3.960 0.034 0.000 0.293 105 G HA3 0.211 4.192 3.960 0.034 0.000 0.293 105 G C -3.245 171.686 174.900 0.051 0.000 1.297 105 G CA -0.798 44.283 45.100 -0.033 0.000 0.853 105 G HN 0.236 nan 8.290 nan 0.000 0.535 106 P HA 0.358 nan 4.420 nan 0.000 0.273 106 P C 0.654 177.904 177.300 -0.084 0.000 1.250 106 P CA 0.106 63.067 63.100 -0.231 0.000 0.793 106 P CB 0.983 32.423 31.700 -0.432 0.000 1.011 107 S N -0.443 115.182 115.700 -0.125 0.000 2.589 107 S HA 0.025 4.515 4.470 0.034 0.000 0.265 107 S C 1.372 175.919 174.600 -0.088 0.000 1.342 107 S CA -0.524 57.622 58.200 -0.091 0.000 1.005 107 S CB 0.246 63.397 63.200 -0.081 0.000 0.909 107 S HN 0.290 nan 8.310 nan 0.000 0.555 108 V N 1.450 121.303 119.914 -0.103 0.000 2.490 108 V HA -0.118 4.022 4.120 0.034 0.000 0.250 108 V C 2.352 178.415 176.094 -0.052 0.000 1.061 108 V CA 2.349 64.590 62.300 -0.098 0.000 1.064 108 V CB -1.117 30.640 31.823 -0.111 0.000 0.670 108 V HN 0.935 nan 8.190 nan 0.000 0.461 109 E N 0.928 121.103 120.200 -0.041 0.000 2.031 109 E HA -0.009 4.361 4.350 0.034 0.000 0.193 109 E C 1.289 177.892 176.600 0.006 0.000 0.994 109 E CA 1.151 57.540 56.400 -0.018 0.000 0.800 109 E CB -0.586 29.104 29.700 -0.017 0.000 0.752 109 E HN 0.722 nan 8.360 nan 0.000 0.447 116 D N 2.172 122.550 120.400 -0.036 0.000 2.313 116 D HA 0.373 5.034 4.640 0.034 0.000 0.239 116 D C 0.628 176.874 176.300 -0.090 0.000 1.142 116 D CA -0.145 53.821 54.000 -0.057 0.000 0.847 116 D CB 1.455 42.226 40.800 -0.048 0.000 1.082 116 D HN 0.335 nan 8.370 nan 0.000 0.480 117 K N 1.399 121.729 120.400 -0.116 0.000 2.147 117 K HA -0.128 4.213 4.320 0.034 0.000 0.205 117 K C 2.018 178.339 176.600 -0.465 0.000 1.049 117 K CA 1.333 57.511 56.287 -0.182 0.000 0.936 117 K CB 0.139 32.608 32.500 -0.052 0.000 0.722 117 K HN 0.434 nan 8.250 nan 0.000 0.446 118 S N 1.041 116.358 115.700 -0.638 0.000 2.395 118 S HA -0.058 4.432 4.470 0.034 0.000 0.225 118 S C 1.754 176.189 174.600 -0.275 0.000 1.027 118 S CA 0.639 58.429 58.200 -0.683 0.000 0.965 118 S CB -0.028 62.867 63.200 -0.507 0.000 0.812 118 S HN 0.194 nan 8.310 nan 0.000 0.482 119 K N 1.693 121.993 120.400 -0.167 0.000 2.103 119 K HA 0.176 4.516 4.320 0.034 0.000 0.204 119 K C 2.567 179.128 176.600 -0.066 0.000 1.052 119 K CA 0.952 57.186 56.287 -0.088 0.000 0.945 119 K CB -0.521 31.945 32.500 -0.057 0.000 0.722 119 K HN 0.456 nan 8.250 nan 0.000 0.443 120 A N 2.305 125.096 122.820 -0.050 0.000 1.908 120 A HA -0.233 4.108 4.320 0.034 0.000 0.218 120 A C 1.935 179.507 177.584 -0.020 0.000 1.181 120 A CA 1.673 53.713 52.037 0.005 0.000 0.627 120 A CB -0.376 18.693 19.000 0.115 0.000 0.818 120 A HN 0.213 nan 8.150 nan 0.000 0.445 121 K N -0.637 119.784 120.400 0.035 0.000 2.103 121 K HA -0.202 4.138 4.320 0.034 0.000 0.207 121 K C 2.311 178.883 176.600 -0.046 0.000 1.048 121 K CA 1.733 58.050 56.287 0.050 0.000 0.930 121 K CB -0.191 32.350 32.500 0.068 0.000 0.716 121 K HN 0.665 nan 8.250 nan 0.000 0.444 122 Q N 0.426 120.194 119.800 -0.054 0.000 2.083 122 Q HA -0.044 4.316 4.340 0.034 0.000 0.198 122 Q C 1.045 177.006 176.000 -0.064 0.000 0.969 122 Q CA 0.568 56.342 55.803 -0.048 0.000 0.838 122 Q CB -0.017 28.697 28.738 -0.040 0.000 0.900 122 Q HN 0.046 nan 8.270 nan 0.000 0.436 126 R N 0.933 121.402 120.500 -0.050 0.000 2.189 126 R HA 0.095 4.455 4.340 0.034 0.000 0.223 126 R C 1.684 177.959 176.300 -0.042 0.000 1.092 126 R CA 1.210 57.287 56.100 -0.038 0.000 0.989 126 R CB -0.023 30.258 30.300 -0.033 0.000 0.876 126 R HN 0.136 nan 8.270 nan 0.000 0.457 127 A N 0.493 123.276 122.820 -0.062 0.000 2.251 127 A HA 0.244 4.584 4.320 0.034 0.000 0.209 127 A C 1.277 178.828 177.584 -0.055 0.000 1.187 127 A CA 0.562 52.561 52.037 -0.062 0.000 0.823 127 A CB -0.031 18.914 19.000 -0.091 0.000 0.846 127 A HN 0.403 nan 8.150 nan 0.000 0.486 128 G N -0.962 107.811 108.800 -0.046 0.000 2.198 128 G HA2 -0.168 3.812 3.960 0.034 0.000 0.257 128 G HA3 -0.168 3.812 3.960 0.034 0.000 0.257 128 G C -0.017 174.868 174.900 -0.025 0.000 1.042 128 G CA 0.229 45.311 45.100 -0.030 0.000 0.791 128 G HN 0.802 nan 8.290 nan 0.000 0.502 129 V N 2.153 122.042 119.914 -0.041 0.000 2.394 129 V HA 0.501 4.641 4.120 0.034 0.000 0.282 129 V C -1.097 175.027 176.094 0.050 0.000 1.031 129 V CA -1.575 60.723 62.300 -0.003 0.000 0.881 129 V CB 1.646 33.409 31.823 -0.100 0.000 0.982 129 V HN 0.294 nan 8.190 nan 0.000 0.451 130 P HA 0.223 nan 4.420 nan 0.000 0.268 130 P C -0.633 176.835 177.300 0.281 0.000 1.204 130 P CA 0.296 63.473 63.100 0.130 0.000 0.768 130 P CB 1.302 32.987 31.700 -0.026 0.000 0.842 131 V N 1.193 121.285 119.914 0.296 0.000 3.141 131 V HA 0.561 4.702 4.120 0.034 0.000 0.312 131 V C -0.154 176.119 176.094 0.298 0.000 1.157 131 V CA -1.372 61.131 62.300 0.339 0.000 1.041 131 V CB 1.803 33.770 31.823 0.241 0.000 1.071 131 V HN 0.304 nan 8.190 nan 0.000 0.441 132 I N 2.292 122.969 120.570 0.178 0.000 2.441 132 I HA 0.375 4.565 4.170 0.034 0.000 0.287 132 I C -2.144 173.974 176.117 0.003 0.000 1.049 132 I CA -1.696 59.581 61.300 -0.038 0.000 1.381 132 I CB 1.263 39.208 38.000 -0.091 0.000 1.409 132 I HN 0.507 nan 8.210 nan 0.000 0.523 133 P HA 0.101 nan 4.420 nan 0.000 0.263 133 P C 0.137 177.434 177.300 -0.005 0.000 1.175 133 P CA 0.303 63.394 63.100 -0.015 0.000 0.761 133 P CB 0.571 32.247 31.700 -0.041 0.000 0.794 134 G N 0.872 109.683 108.800 0.017 0.000 2.393 134 G HA2 0.384 4.365 3.960 0.034 0.000 0.264 134 G HA3 0.384 4.365 3.960 0.034 0.000 0.264 134 G C -0.883 174.042 174.900 0.041 0.000 1.221 134 G CA -0.279 44.839 45.100 0.031 0.000 0.912 134 G HN 0.542 nan 8.290 nan 0.000 0.483 135 S N -0.731 115.012 115.700 0.072 0.000 2.585 135 S HA 0.449 4.939 4.470 0.034 0.000 0.273 135 S C -0.429 174.206 174.600 0.058 0.000 1.339 135 S CA 0.166 58.405 58.200 0.064 0.000 1.028 135 S CB 1.698 64.953 63.200 0.092 0.000 0.906 135 S HN 0.661 nan 8.310 nan 0.000 0.528 136 D N 0.999 121.420 120.400 0.035 0.000 2.500 136 D HA 0.508 5.169 4.640 0.034 0.000 0.219 136 D C 0.901 177.210 176.300 0.015 0.000 1.137 136 D CA 1.159 55.172 54.000 0.021 0.000 0.946 136 D CB -0.469 40.339 40.800 0.013 0.000 1.022 136 D HN 1.043 nan 8.370 nan 0.000 0.518 137 G N 2.236 111.038 108.800 0.004 0.000 2.632 137 G HA2 0.097 4.077 3.960 0.034 0.000 0.224 137 G HA3 0.097 4.077 3.960 0.034 0.000 0.224 137 G C 0.094 175.014 174.900 0.033 0.000 1.341 137 G CA -0.449 44.646 45.100 -0.008 0.000 0.880 137 G HN 0.914 nan 8.290 nan 0.000 0.566 138 A N -0.596 122.247 122.820 0.038 0.000 2.445 138 A HA 0.617 4.958 4.320 0.034 0.000 0.242 138 A C 0.916 178.550 177.584 0.083 0.000 1.075 138 A CA 0.220 52.308 52.037 0.084 0.000 0.777 138 A CB 0.062 19.104 19.000 0.069 0.000 1.013 138 A HN 1.334 nan 8.150 nan 0.000 0.493 139 L N 1.518 122.806 121.223 0.108 0.000 2.456 139 L HA 0.205 4.566 4.340 0.034 0.000 0.272 139 L C 1.737 178.650 176.870 0.071 0.000 1.189 139 L CA 0.130 55.019 54.840 0.082 0.000 0.846 139 L CB 0.623 42.750 42.059 0.113 0.000 1.111 139 L HN 0.899 nan 8.230 nan 0.000 0.475 140 A N 2.518 125.359 122.820 0.035 0.000 1.969 140 A HA 0.323 4.663 4.320 0.034 0.000 0.218 140 A C 1.022 178.622 177.584 0.027 0.000 1.169 140 A CA 1.442 53.498 52.037 0.032 0.000 0.635 140 A CB -0.339 18.671 19.000 0.017 0.000 0.810 140 A HN 0.940 nan 8.150 nan 0.000 0.445 141 G N -4.009 104.764 108.800 -0.046 0.000 2.336 141 G HA2 0.477 4.457 3.960 0.034 0.000 0.286 141 G HA3 0.477 4.457 3.960 0.034 0.000 0.286 141 G C 0.658 175.204 174.900 -0.591 0.000 1.269 141 G CA 0.029 45.009 45.100 -0.200 0.000 0.873 141 G HN 0.817 nan 8.290 nan 0.000 0.494 142 A N -0.733 121.547 122.820 -0.901 0.000 1.940 142 A HA 0.052 4.393 4.320 0.034 0.000 0.219 142 A C 1.978 179.341 177.584 -0.368 0.000 1.176 142 A CA 2.489 53.972 52.037 -0.923 0.000 0.631 142 A CB -0.445 18.226 19.000 -0.549 0.000 0.814 142 A HN 0.517 nan 8.150 nan 0.000 0.446 143 E N -0.200 119.883 120.200 -0.194 0.000 2.072 143 E HA -0.058 4.312 4.350 0.034 0.000 0.190 143 E C 2.365 178.911 176.600 -0.089 0.000 0.982 143 E CA 1.150 57.493 56.400 -0.094 0.000 0.803 143 E CB -0.609 29.067 29.700 -0.040 0.000 0.755 143 E HN 0.562 nan 8.360 nan 0.000 0.453 144 A N 1.501 124.261 122.820 -0.100 0.000 1.972 144 A HA -0.095 4.245 4.320 0.034 0.000 0.219 144 A C 2.393 179.933 177.584 -0.075 0.000 1.169 144 A CA 1.914 53.911 52.037 -0.067 0.000 0.635 144 A CB -0.480 18.492 19.000 -0.047 0.000 0.810 144 A HN 0.256 nan 8.150 nan 0.000 0.446 145 A N -0.150 122.594 122.820 -0.126 0.000 1.877 145 A HA -0.175 4.165 4.320 0.034 0.000 0.216 145 A C 2.128 179.671 177.584 -0.068 0.000 1.186 145 A CA 1.978 53.956 52.037 -0.097 0.000 0.620 145 A CB -0.531 18.388 19.000 -0.135 0.000 0.822 145 A HN 0.531 nan 8.150 nan 0.000 0.443 146 K N -0.140 120.224 120.400 -0.059 0.000 2.015 146 K HA -0.266 4.074 4.320 0.034 0.000 0.216 146 K C 2.252 178.850 176.600 -0.003 0.000 1.052 146 K CA 2.179 58.465 56.287 -0.002 0.000 0.937 146 K CB -0.240 32.260 32.500 0.001 0.000 0.719 146 K HN 0.466 nan 8.250 nan 0.000 0.446 147 K N 0.461 120.850 120.400 -0.018 0.000 2.032 147 K HA -0.194 4.146 4.320 0.034 0.000 0.209 147 K C 2.245 178.827 176.600 -0.030 0.000 1.048 147 K CA 1.551 57.830 56.287 -0.014 0.000 0.927 147 K CB -0.213 32.278 32.500 -0.015 0.000 0.712 147 K HN 0.142 nan 8.250 nan 0.000 0.441 148 L N 0.895 122.091 121.223 -0.045 0.000 2.093 148 L HA -0.051 4.310 4.340 0.034 0.000 0.208 148 L C 2.209 179.011 176.870 -0.112 0.000 1.085 148 L CA 1.946 56.750 54.840 -0.060 0.000 0.755 148 L CB -0.587 41.443 42.059 -0.048 0.000 0.904 148 L HN 0.256 nan 8.230 nan 0.000 0.435 149 A N -0.860 121.861 122.820 -0.165 0.000 1.933 149 A HA -0.234 4.106 4.320 0.034 0.000 0.218 149 A C 2.391 179.753 177.584 -0.370 0.000 1.175 149 A CA 1.874 53.683 52.037 -0.380 0.000 0.628 149 A CB -0.492 18.166 19.000 -0.570 0.000 0.814 149 A HN 0.476 nan 8.150 nan 0.000 0.444 150 K N -0.448 119.872 120.400 -0.134 0.000 2.025 150 K HA -0.144 4.197 4.320 0.034 0.000 0.207 150 K C 1.997 178.577 176.600 -0.033 0.000 1.049 150 K CA 1.563 57.840 56.287 -0.017 0.000 0.933 150 K CB -0.154 32.374 32.500 0.046 0.000 0.714 150 K HN 0.651 nan 8.250 nan 0.000 0.438 151 E N 0.988 121.162 120.200 -0.043 0.000 2.007 151 E HA -0.224 4.146 4.350 0.034 0.000 0.203 151 E C 2.018 178.590 176.600 -0.046 0.000 1.020 151 E CA 1.789 58.169 56.400 -0.033 0.000 0.845 151 E CB -0.338 29.345 29.700 -0.030 0.000 0.779 151 E HN 0.415 nan 8.360 nan 0.000 0.466 152 I N -1.248 119.278 120.570 -0.073 0.000 2.756 152 I HA 0.071 4.261 4.170 0.034 0.000 0.262 152 I C 0.823 176.889 176.117 -0.086 0.000 1.225 152 I CA 0.864 62.119 61.300 -0.075 0.000 1.472 152 I CB -0.909 37.045 38.000 -0.078 0.000 1.094 152 I HN 0.177 nan 8.210 nan 0.000 0.454 153 G N 0.810 109.538 108.800 -0.120 0.000 2.767 153 G HA2 -0.252 3.728 3.960 0.034 0.000 0.686 153 G HA3 -0.252 3.728 3.960 0.034 0.000 0.686 153 G C -0.792 174.035 174.900 -0.122 0.000 1.213 153 G CA -0.444 44.612 45.100 -0.074 0.000 0.803 153 G HN 0.404 nan 8.290 nan 0.000 0.603 154 Y N 2.242 122.552 120.300 0.017 0.000 2.314 154 Y HA 0.511 5.081 4.550 0.034 0.000 0.334 154 Y C -0.737 175.190 175.900 0.044 0.000 1.266 154 Y CA -0.832 57.284 58.100 0.026 0.000 1.391 154 Y CB 0.690 39.160 38.460 0.017 0.000 1.306 154 Y HN 0.557 nan 8.280 nan 0.000 0.558 155 P HA 0.242 nan 4.420 nan 0.000 0.276 155 P C -1.090 176.298 177.300 0.147 0.000 1.244 155 P CA -0.283 62.981 63.100 0.274 0.000 0.801 155 P CB 1.467 33.324 31.700 0.263 0.000 1.006 156 V N -0.363 119.591 119.914 0.067 0.000 3.113 156 V HA 0.669 4.810 4.120 0.034 0.000 0.316 156 V C -0.242 175.828 176.094 -0.039 0.000 1.125 156 V CA -1.193 61.095 62.300 -0.019 0.000 1.026 156 V CB 2.017 33.750 31.823 -0.150 0.000 1.080 156 V HN 0.547 nan 8.190 nan 0.000 0.444 157 I N 1.539 122.084 120.570 -0.042 0.000 2.498 157 I HA 0.544 4.735 4.170 0.034 0.000 0.290 157 I C -1.053 174.973 176.117 -0.151 0.000 1.032 157 I CA -0.941 60.294 61.300 -0.108 0.000 1.073 157 I CB 1.601 39.574 38.000 -0.045 0.000 1.251 157 I HN 0.678 nan 8.210 nan 0.000 0.426 158 L N 7.808 128.933 121.223 -0.164 0.000 2.326 158 L HA 0.476 4.837 4.340 0.034 0.000 0.278 158 L C -0.420 176.275 176.870 -0.293 0.000 1.092 158 L CA -0.352 54.364 54.840 -0.208 0.000 0.810 158 L CB 0.919 42.889 42.059 -0.149 0.000 1.153 158 L HN 0.524 nan 8.230 nan 0.000 0.439 159 K N 2.340 122.463 120.400 -0.461 0.000 2.468 159 K HA 0.658 4.998 4.320 0.034 0.000 0.252 159 K C -1.026 175.357 176.600 -0.362 0.000 0.932 159 K CA -0.741 55.227 56.287 -0.531 0.000 0.794 159 K CB 2.387 34.313 32.500 -0.956 0.000 1.241 159 K HN 0.609 nan 8.250 nan 0.000 0.428 160 A N 1.546 124.303 122.820 -0.104 0.000 2.320 160 A HA 0.481 4.821 4.320 0.034 0.000 0.287 160 A C 1.074 178.764 177.584 0.177 0.000 1.181 160 A CA -0.026 52.040 52.037 0.048 0.000 0.831 160 A CB 0.701 19.776 19.000 0.125 0.000 1.102 160 A HN 0.919 nan 8.150 nan 0.000 0.513 161 A N 2.635 125.604 122.820 0.248 0.000 1.978 161 A HA 0.135 4.475 4.320 0.034 0.000 0.220 161 A C 1.859 179.463 177.584 0.032 0.000 1.170 161 A CA 2.057 54.212 52.037 0.196 0.000 0.636 161 A CB -0.333 18.721 19.000 0.090 0.000 0.810 161 A HN 1.704 nan 8.150 nan 0.000 0.448 162 A N -0.480 122.325 122.820 -0.025 0.000 2.415 162 A HA 0.521 4.862 4.320 0.034 0.000 0.248 162 A C 1.159 178.376 177.584 -0.612 0.000 1.299 162 A CA 0.456 52.373 52.037 -0.201 0.000 0.899 162 A CB -0.822 18.121 19.000 -0.095 0.000 0.997 162 A HN 0.665 nan 8.150 nan 0.000 0.506 163 G N -1.060 107.510 108.800 -0.383 0.000 2.606 163 G HA2 0.528 4.508 3.960 0.034 0.000 0.252 163 G HA3 0.528 4.508 3.960 0.034 0.000 0.252 163 G C 0.188 174.818 174.900 -0.450 0.000 1.206 163 G CA 0.242 45.072 45.100 -0.450 0.000 0.861 163 G HN 1.052 nan 8.290 nan 0.000 0.561 164 G N -2.744 105.933 108.800 -0.206 0.000 2.506 164 G HA2 0.556 4.537 3.960 0.034 0.000 0.292 164 G HA3 0.556 4.537 3.960 0.034 0.000 0.292 164 G C 0.588 175.556 174.900 0.113 0.000 1.425 164 G CA 0.553 45.613 45.100 -0.067 0.000 0.788 164 G HN 2.017 nan 8.290 nan 0.000 0.490 165 G N -1.243 107.593 108.800 0.061 0.000 2.238 165 G HA2 0.210 4.191 3.960 0.034 0.000 0.270 165 G HA3 0.210 4.191 3.960 0.034 0.000 0.270 165 G C 1.922 176.867 174.900 0.075 0.000 0.977 165 G CA 1.677 46.818 45.100 0.068 0.000 0.639 165 G HN 2.844 nan 8.290 nan 0.000 0.544 166 G N -1.510 107.340 108.800 0.084 0.000 2.159 166 G HA2 -0.186 3.794 3.960 0.034 0.000 0.227 166 G HA3 -0.186 3.794 3.960 0.034 0.000 0.227 166 G C 0.297 175.258 174.900 0.101 0.000 0.986 166 G CA 0.793 45.946 45.100 0.087 0.000 0.651 166 G HN 1.080 nan 8.290 nan 0.000 0.523 167 R N 0.244 120.829 120.500 0.142 0.000 2.457 167 R HA 0.606 4.967 4.340 0.034 0.000 0.284 167 R C 0.948 177.345 176.300 0.161 0.000 1.024 167 R CA 0.114 56.289 56.100 0.125 0.000 1.025 167 R CB 1.142 31.502 30.300 0.100 0.000 1.063 167 R HN 1.486 nan 8.270 nan 0.000 0.493 171 V N 3.145 122.949 119.914 -0.183 0.000 2.508 171 V HA 0.224 4.364 4.120 0.034 0.000 0.281 171 V C 0.340 176.322 176.094 -0.186 0.000 1.041 171 V CA -0.267 61.834 62.300 -0.332 0.000 1.016 171 V CB 1.391 32.874 31.823 -0.567 0.000 0.984 171 V HN 0.392 nan 8.190 nan 0.000 0.478 172 V N 5.413 125.256 119.914 -0.118 0.000 2.350 172 V HA 0.379 4.519 4.120 0.034 0.000 0.285 172 V C 0.704 176.876 176.094 0.129 0.000 1.014 172 V CA -0.478 61.836 62.300 0.022 0.000 0.831 172 V CB 1.438 33.323 31.823 0.104 0.000 1.000 172 V HN 0.896 nan 8.190 nan 0.000 0.433 173 E N 3.259 123.489 120.200 0.050 0.000 2.340 173 E HA 0.057 4.427 4.350 0.034 0.000 0.194 173 E C 0.178 176.689 176.600 -0.148 0.000 0.996 173 E CA 0.510 56.937 56.400 0.044 0.000 0.869 173 E CB 0.487 30.182 29.700 -0.008 0.000 0.835 173 E HN 0.942 nan 8.360 nan 0.000 0.493 174 N N -1.356 117.154 118.700 -0.317 0.000 2.591 174 N HA 0.040 4.801 4.740 0.034 0.000 0.263 174 N C 0.144 175.308 175.510 -0.576 0.000 1.308 174 N CA -0.614 52.033 53.050 -0.671 0.000 0.837 174 N CB 1.218 39.510 38.487 -0.325 0.000 1.548 174 N HN -0.247 nan 8.380 nan 0.000 0.493 175 E N 0.473 120.293 120.200 -0.633 0.000 2.153 175 E HA -0.279 4.091 4.350 0.034 0.000 0.194 175 E C 1.344 177.907 176.600 -0.062 0.000 0.988 175 E CA 1.253 57.557 56.400 -0.159 0.000 0.811 175 E CB 0.088 29.762 29.700 -0.044 0.000 0.746 175 E HN 0.655 nan 8.360 nan 0.000 0.466 176 K N 0.376 120.719 120.400 -0.096 0.000 2.152 176 K HA -0.189 4.152 4.320 0.034 0.000 0.206 176 K C 1.026 177.618 176.600 -0.013 0.000 1.048 176 K CA 1.943 58.205 56.287 -0.042 0.000 0.933 176 K CB 0.060 32.530 32.500 -0.050 0.000 0.721 176 K HN 0.065 nan 8.250 nan 0.000 0.447 177 D N 0.386 120.773 120.400 -0.022 0.000 2.349 177 D HA -0.050 4.610 4.640 0.034 0.000 0.215 177 D C 1.568 177.896 176.300 0.047 0.000 1.016 177 D CA 0.177 54.182 54.000 0.009 0.000 0.870 177 D CB 0.214 41.009 40.800 -0.009 0.000 0.917 177 D HN 0.176 nan 8.370 nan 0.000 0.524 178 L N 1.259 122.520 121.223 0.064 0.000 2.005 178 L HA -0.091 4.269 4.340 0.034 0.000 0.207 178 L C 2.058 178.987 176.870 0.099 0.000 1.072 178 L CA 1.840 56.738 54.840 0.097 0.000 0.744 178 L CB -0.397 41.737 42.059 0.125 0.000 0.895 178 L HN -0.089 nan 8.230 nan 0.000 0.433 179 E N -0.531 119.733 120.200 0.105 0.000 2.072 179 E HA -0.296 4.075 4.350 0.034 0.000 0.191 179 E C 2.249 179.016 176.600 0.278 0.000 0.985 179 E CA 1.315 57.814 56.400 0.166 0.000 0.801 179 E CB -0.113 29.697 29.700 0.183 0.000 0.750 179 E HN 0.519 nan 8.360 nan 0.000 0.452 180 K N 0.102 120.625 120.400 0.205 0.000 2.097 180 K HA -0.108 4.232 4.320 0.034 0.000 0.205 180 K C 1.986 178.689 176.600 0.172 0.000 1.050 180 K CA 1.119 57.529 56.287 0.204 0.000 0.938 180 K CB -0.137 32.435 32.500 0.119 0.000 0.718 180 K HN 0.128 nan 8.250 nan 0.000 0.442 181 A N 0.364 123.252 122.820 0.113 0.000 1.930 181 A HA -0.170 4.171 4.320 0.034 0.000 0.217 181 A C 2.039 179.642 177.584 0.031 0.000 1.175 181 A CA 1.242 53.314 52.037 0.059 0.000 0.627 181 A CB -0.848 18.172 19.000 0.033 0.000 0.815 181 A HN 0.593 nan 8.150 nan 0.000 0.443 182 Y N -1.038 119.194 120.300 -0.113 0.000 2.145 182 Y HA -0.266 4.305 4.550 0.035 0.000 0.286 182 Y C 2.116 177.812 175.900 -0.339 0.000 1.145 182 Y CA 2.068 59.992 58.100 -0.293 0.000 1.148 182 Y CB -0.384 37.799 38.460 -0.461 0.000 0.981 182 Y HN 0.453 nan 8.280 nan 0.000 0.507 183 W N -0.647 120.766 121.300 0.187 0.000 2.388 183 W HA -0.128 4.553 4.660 0.034 0.000 0.294 183 W C 3.055 179.568 176.519 -0.010 0.000 1.212 183 W CA 1.236 58.634 57.345 0.089 0.000 1.271 183 W CB -0.818 28.720 29.460 0.130 0.000 1.126 183 W HN 0.053 nan 8.180 nan 0.000 0.535 184 S N 0.517 116.325 115.700 0.179 0.000 2.370 184 S HA -0.212 4.279 4.470 0.034 0.000 0.226 184 S C 1.951 176.554 174.600 0.005 0.000 1.033 184 S CA 1.822 60.072 58.200 0.083 0.000 1.011 184 S CB -0.502 62.732 63.200 0.057 0.000 0.852 184 S HN 0.153 nan 8.310 nan 0.000 0.457 185 A N 1.245 124.022 122.820 -0.071 0.000 1.897 185 A HA 0.022 4.362 4.320 0.034 0.000 0.215 185 A C 2.167 179.662 177.584 -0.149 0.000 1.181 185 A CA 1.407 53.371 52.037 -0.121 0.000 0.620 185 A CB -0.817 18.076 19.000 -0.178 0.000 0.821 185 A HN 0.604 nan 8.150 nan 0.000 0.443 186 E N 0.737 120.784 120.200 -0.255 0.000 2.118 186 E HA -0.185 4.186 4.350 0.034 0.000 0.195 186 E C 2.308 178.899 176.600 -0.014 0.000 0.992 186 E CA 1.739 58.011 56.400 -0.212 0.000 0.804 186 E CB -0.162 29.311 29.700 -0.379 0.000 0.741 186 E HN 0.640 nan 8.360 nan 0.000 0.458 187 S N -0.073 115.660 115.700 0.054 0.000 2.395 187 S HA -0.122 4.368 4.470 0.034 0.000 0.225 187 S C 2.020 176.615 174.600 -0.008 0.000 1.027 187 S CA 1.218 59.455 58.200 0.062 0.000 0.965 187 S CB -0.176 63.083 63.200 0.098 0.000 0.812 187 S HN 0.331 nan 8.310 nan 0.000 0.482 188 E N 1.587 121.766 120.200 -0.034 0.000 2.085 188 E HA -0.050 4.321 4.350 0.034 0.000 0.194 188 E C 1.121 177.624 176.600 -0.161 0.000 0.994 188 E CA 0.861 57.207 56.400 -0.090 0.000 0.801 188 E CB -0.434 29.219 29.700 -0.078 0.000 0.743 188 E HN 0.730 nan 8.360 nan 0.000 0.453 192 A N 0.103 122.687 122.820 -0.394 0.000 2.067 192 A HA 0.447 4.787 4.320 0.034 0.000 0.217 192 A C 1.224 178.472 177.584 -0.560 0.000 1.156 192 A CA 1.076 52.700 52.037 -0.688 0.000 0.683 192 A CB -0.553 17.676 19.000 -1.285 0.000 0.808 192 A HN 0.581 nan 8.150 nan 0.000 0.455 193 F N -3.027 116.933 119.950 0.016 0.000 2.975 193 F HA 0.343 4.890 4.527 0.034 0.000 0.366 193 F C 1.623 177.436 175.800 0.022 0.000 1.071 193 F CA 0.172 58.183 58.000 0.018 0.000 1.102 193 F CB 0.661 39.670 39.000 0.015 0.000 1.176 193 F HN 0.294 nan 8.300 nan 0.000 0.545 194 G N 1.347 110.236 108.800 0.148 0.000 2.168 194 G HA2 -0.290 3.691 3.960 0.034 0.000 0.263 194 G HA3 -0.290 3.691 3.960 0.034 0.000 0.263 194 G C -0.479 174.489 174.900 0.112 0.000 0.977 194 G CA 0.694 45.857 45.100 0.105 0.000 0.659 194 G HN 0.377 nan 8.290 nan 0.000 0.533 195 D N -1.154 119.337 120.400 0.152 0.000 2.863 195 D HA 0.571 5.231 4.640 0.034 0.000 0.245 195 D C 1.012 177.390 176.300 0.131 0.000 1.211 195 D CA 0.251 54.326 54.000 0.125 0.000 0.888 195 D CB 0.953 41.821 40.800 0.112 0.000 1.483 195 D HN 0.258 nan 8.370 nan 0.000 0.533 196 G N 2.082 110.936 108.800 0.089 0.000 3.159 196 G HA2 0.070 4.051 3.960 0.034 0.000 0.232 196 G HA3 0.070 4.051 3.960 0.034 0.000 0.232 196 G C 0.742 175.652 174.900 0.016 0.000 1.116 196 G CA 0.036 45.168 45.100 0.054 0.000 0.767 196 G HN 0.498 nan 8.290 nan 0.000 0.547 202 K N 0.943 121.325 120.400 -0.031 0.000 2.436 202 K HA 0.063 4.404 4.320 0.034 0.000 0.275 202 K C -1.386 175.234 176.600 0.034 0.000 0.999 202 K CA -0.065 56.206 56.287 -0.027 0.000 0.980 202 K CB 0.216 32.672 32.500 -0.074 0.000 0.919 202 K HN 0.528 nan 8.250 nan 0.000 0.484 203 Y N 5.697 125.959 120.300 -0.063 0.000 2.425 203 Y HA 0.307 4.878 4.550 0.034 0.000 0.347 203 Y C -0.424 175.459 175.900 -0.028 0.000 0.976 203 Y CA -0.911 57.167 58.100 -0.037 0.000 1.190 203 Y CB 0.178 38.634 38.460 -0.006 0.000 1.136 203 Y HN 0.516 nan 8.280 nan 0.000 0.517 204 I N 6.682 127.045 120.570 -0.345 0.000 2.496 204 I HA 0.052 4.242 4.170 0.034 0.000 0.285 204 I C 0.058 175.878 176.117 -0.495 0.000 1.080 204 I CA -0.251 60.856 61.300 -0.322 0.000 1.404 204 I CB 0.544 38.426 38.000 -0.195 0.000 1.403 204 I HN 0.424 nan 8.210 nan 0.000 0.539 205 Q N 6.372 126.008 119.800 -0.273 0.000 2.286 205 Q HA 0.149 4.510 4.340 0.034 0.000 0.257 205 Q C -0.056 175.874 176.000 -0.117 0.000 0.941 205 Q CA -0.296 55.386 55.803 -0.203 0.000 0.912 205 Q CB 0.581 29.283 28.738 -0.060 0.000 1.192 205 Q HN 0.571 nan 8.270 nan 0.000 0.410 206 N N 1.136 119.789 118.700 -0.077 0.000 2.705 206 N HA -0.134 4.627 4.740 0.034 0.000 0.255 206 N C -2.372 173.142 175.510 0.007 0.000 1.008 206 N CA 0.384 53.439 53.050 0.008 0.000 0.742 206 N CB -1.030 37.482 38.487 0.042 0.000 0.906 206 N HN 0.483 nan 8.380 nan 0.000 0.541 207 P HA 0.161 nan 4.420 nan 0.000 0.274 207 P C -0.022 177.319 177.300 0.069 0.000 1.231 207 P CA -0.028 63.087 63.100 0.025 0.000 0.790 207 P CB 0.861 32.569 31.700 0.012 0.000 0.951 208 R N 1.447 121.987 120.500 0.067 0.000 2.368 208 R HA 0.335 4.696 4.340 0.034 0.000 0.302 208 R C 0.318 176.704 176.300 0.143 0.000 1.002 208 R CA -0.521 55.625 56.100 0.077 0.000 0.929 208 R CB 0.353 30.658 30.300 0.008 0.000 1.073 208 R HN 0.663 nan 8.270 nan 0.000 0.464 209 H N 4.119 123.241 119.070 0.087 0.000 2.556 209 H HA 0.404 4.980 4.556 0.034 0.000 0.310 209 H C -0.710 174.683 175.328 0.108 0.000 1.057 209 H CA -0.338 55.773 56.048 0.105 0.000 1.264 209 H CB 0.459 30.285 29.762 0.106 0.000 1.404 209 H HN 0.461 nan 8.280 nan 0.000 0.462 210 I N 5.194 125.764 120.570 -0.000 0.000 2.545 210 I HA 0.204 4.394 4.170 0.034 0.000 0.292 210 I C -0.542 175.631 176.117 0.093 0.000 1.040 210 I CA -0.712 60.635 61.300 0.078 0.000 1.068 210 I CB 2.361 40.375 38.000 0.023 0.000 1.251 210 I HN 0.611 nan 8.210 nan 0.000 0.424 211 E N 5.504 125.798 120.200 0.156 0.000 2.343 211 E HA 0.694 5.064 4.350 0.034 0.000 0.270 211 E C -1.751 174.979 176.600 0.218 0.000 0.895 211 E CA -0.866 55.663 56.400 0.215 0.000 0.767 211 E CB 2.801 32.610 29.700 0.181 0.000 1.248 211 E HN 0.209 nan 8.360 nan 0.000 0.440 212 V N 1.771 121.866 119.914 0.301 0.000 2.417 212 V HA 0.192 4.333 4.120 0.034 0.000 0.291 212 V C -0.328 175.907 176.094 0.235 0.000 1.024 212 V CA -0.781 61.673 62.300 0.257 0.000 0.861 212 V CB 1.275 33.272 31.823 0.289 0.000 0.985 212 V HN 0.736 nan 8.190 nan 0.000 0.436 213 Q N 4.225 124.131 119.800 0.177 0.000 2.295 213 Q HA 0.537 4.897 4.340 0.034 0.000 0.259 213 Q C -0.678 175.424 176.000 0.169 0.000 0.976 213 Q CA -0.143 55.749 55.803 0.148 0.000 0.923 213 Q CB 1.470 30.287 28.738 0.131 0.000 1.185 213 Q HN 0.794 nan 8.270 nan 0.000 0.410 214 V N 2.200 122.210 119.914 0.159 0.000 2.960 214 V HA 0.774 4.914 4.120 0.034 0.000 0.315 214 V C -0.618 175.576 176.094 0.166 0.000 1.087 214 V CA -0.929 61.481 62.300 0.183 0.000 0.982 214 V CB 1.881 33.855 31.823 0.253 0.000 1.039 214 V HN 0.760 nan 8.190 nan 0.000 0.437 215 I N 2.124 122.797 120.570 0.171 0.000 2.533 215 I HA 0.755 4.946 4.170 0.034 0.000 0.290 215 I C 0.402 176.638 176.117 0.199 0.000 1.056 215 I CA -0.568 60.844 61.300 0.187 0.000 1.057 215 I CB 1.997 40.075 38.000 0.130 0.000 1.240 215 I HN 0.936 nan 8.210 nan 0.000 0.423 216 G N 3.162 112.103 108.800 0.236 0.000 2.432 216 G HA2 0.655 4.635 3.960 0.034 0.000 0.331 216 G HA3 0.655 4.635 3.960 0.034 0.000 0.331 216 G C -1.395 173.579 174.900 0.123 0.000 1.170 216 G CA -0.292 44.925 45.100 0.195 0.000 0.943 216 G HN 0.684 nan 8.290 nan 0.000 0.483 217 D N -1.687 118.789 120.400 0.127 0.000 2.525 217 D HA 0.368 5.029 4.640 0.034 0.000 0.249 217 D C 1.260 177.585 176.300 0.042 0.000 1.072 217 D CA -0.165 53.906 54.000 0.117 0.000 1.067 217 D CB 1.117 42.054 40.800 0.230 0.000 1.282 217 D HN 0.329 nan 8.370 nan 0.000 0.587 218 S N -1.345 114.307 115.700 -0.081 0.000 2.607 218 S HA 0.017 4.508 4.470 0.034 0.000 0.224 218 S C 0.774 175.135 174.600 -0.399 0.000 0.969 218 S CA -0.115 57.925 58.200 -0.268 0.000 0.927 218 S CB -0.826 62.142 63.200 -0.387 0.000 0.772 218 S HN 0.419 nan 8.310 nan 0.000 0.533 219 F N 1.591 121.552 119.950 0.018 0.000 2.727 219 F HA 0.437 4.984 4.527 0.033 0.000 0.302 219 F C 1.959 177.775 175.800 0.027 0.000 1.097 219 F CA -0.071 57.941 58.000 0.020 0.000 1.330 219 F CB -0.116 38.899 39.000 0.025 0.000 1.084 219 F HN 0.365 nan 8.300 nan 0.000 0.578 220 G N 0.150 109.041 108.800 0.150 0.000 2.179 220 G HA2 -0.283 3.698 3.960 0.034 0.000 0.260 220 G HA3 -0.283 3.698 3.960 0.034 0.000 0.260 220 G C 0.120 175.103 174.900 0.138 0.000 0.977 220 G CA -0.281 44.893 45.100 0.124 0.000 0.641 220 G HN 0.297 nan 8.290 nan 0.000 0.533 221 N N 0.111 118.912 118.700 0.168 0.000 2.513 221 N HA 0.406 5.167 4.740 0.034 0.000 0.268 221 N C -0.138 175.453 175.510 0.136 0.000 1.180 221 N CA 0.428 53.558 53.050 0.134 0.000 0.948 221 N CB 1.912 40.474 38.487 0.124 0.000 1.083 221 N HN 0.174 nan 8.380 nan 0.000 0.455 222 V N 3.439 123.427 119.914 0.123 0.000 2.577 222 V HA 0.472 4.613 4.120 0.034 0.000 0.303 222 V C 0.322 176.483 176.094 0.112 0.000 1.042 222 V CA -0.873 61.512 62.300 0.142 0.000 0.872 222 V CB 1.484 33.408 31.823 0.169 0.000 0.998 222 V HN 0.522 nan 8.190 nan 0.000 0.423 223 I N 1.710 122.337 120.570 0.096 0.000 2.750 223 I HA 0.862 5.052 4.170 0.034 0.000 0.308 223 I C -0.275 175.876 176.117 0.058 0.000 1.016 223 I CA -0.746 60.571 61.300 0.029 0.000 1.098 223 I CB 2.065 40.044 38.000 -0.035 0.000 1.279 223 I HN 0.863 nan 8.210 nan 0.000 0.454 224 H N 1.782 120.849 119.070 -0.005 0.000 2.616 224 H HA 0.729 5.305 4.556 0.034 0.000 0.353 224 H C -0.789 174.495 175.328 -0.073 0.000 1.170 224 H CA -1.151 54.871 56.048 -0.043 0.000 1.212 224 H CB 1.800 31.473 29.762 -0.149 0.000 1.653 224 H HN 0.349 nan 8.280 nan 0.000 0.537 225 V N 1.304 121.236 119.914 0.030 0.000 2.854 225 V HA 0.504 4.644 4.120 0.034 0.000 0.366 225 V C 1.040 177.190 176.094 0.093 0.000 1.322 225 V CA -0.022 62.279 62.300 0.001 0.000 1.243 225 V CB -0.636 31.211 31.823 0.040 0.000 1.337 225 V HN 1.379 nan 8.190 nan 0.000 0.585 226 G N 1.567 110.493 108.800 0.209 0.000 2.760 226 G HA2 -0.066 3.914 3.960 0.034 0.000 0.246 226 G HA3 -0.066 3.914 3.960 0.034 0.000 0.246 226 G C -0.522 174.457 174.900 0.131 0.000 1.359 226 G CA -0.005 45.146 45.100 0.086 0.000 0.861 226 G HN 0.755 nan 8.290 nan 0.000 0.541 227 E N 0.093 120.414 120.200 0.202 0.000 2.277 227 E HA 0.725 5.096 4.350 0.034 0.000 0.266 227 E C -0.407 176.254 176.600 0.101 0.000 0.901 227 E CA -0.976 55.517 56.400 0.154 0.000 0.782 227 E CB 1.641 31.412 29.700 0.118 0.000 1.228 227 E HN 0.748 nan 8.360 nan 0.000 0.424 228 R N 1.240 121.803 120.500 0.104 0.000 2.637 228 R HA 0.336 4.696 4.340 0.034 0.000 0.291 228 R C -0.750 175.624 176.300 0.123 0.000 0.963 228 R CA -0.866 55.293 56.100 0.099 0.000 0.901 228 R CB 1.459 31.826 30.300 0.112 0.000 1.160 228 R HN 0.540 nan 8.270 nan 0.000 0.457 229 D N 2.046 122.518 120.400 0.120 0.000 2.274 229 D HA 0.167 4.828 4.640 0.034 0.000 0.239 229 D C -0.630 175.793 176.300 0.205 0.000 1.104 229 D CA -0.335 53.758 54.000 0.156 0.000 0.840 229 D CB 1.120 41.994 40.800 0.123 0.000 1.100 229 D HN 0.536 nan 8.370 nan 0.000 0.477 230 C N 3.587 123.038 119.300 0.252 0.000 2.808 230 C HA 0.342 4.822 4.460 0.034 0.000 0.261 230 C C 0.843 175.946 174.990 0.188 0.000 1.574 230 C CA -0.668 58.466 59.018 0.195 0.000 1.611 230 C CB -1.310 26.492 27.740 0.103 0.000 2.726 230 C HN 0.427 nan 8.230 nan 0.000 0.528 234 R N 1.697 122.115 120.500 -0.137 0.000 2.439 234 R HA 0.404 4.764 4.340 0.034 0.000 0.310 234 R C -0.519 175.632 176.300 -0.247 0.000 0.955 234 R CA -0.337 55.609 56.100 -0.256 0.000 0.853 234 R CB 0.728 30.716 30.300 -0.520 0.000 1.171 234 R HN 0.589 nan 8.270 nan 0.000 0.449 235 R N 4.182 124.518 120.500 -0.273 0.000 3.387 235 R HA -0.244 4.117 4.340 0.034 0.000 0.254 235 R C -0.627 175.536 176.300 -0.229 0.000 1.006 235 R CA 1.563 57.473 56.100 -0.316 0.000 0.677 235 R CB -2.839 27.344 30.300 -0.195 0.000 1.063 235 R HN 1.187 nan 8.270 nan 0.000 0.453 236 H N -3.726 115.326 119.070 -0.029 0.000 3.022 236 H HA -0.183 4.394 4.556 0.034 0.000 0.258 236 H C 0.109 175.405 175.328 -0.053 0.000 1.212 236 H CA 1.213 57.248 56.048 -0.021 0.000 1.126 236 H CB -0.608 29.155 29.762 0.003 0.000 1.267 236 H HN 0.359 nan 8.280 nan 0.000 0.345 237 Q N 1.185 120.983 119.800 -0.003 0.000 2.312 237 Q HA 0.436 4.796 4.340 0.034 0.000 0.263 237 Q C -0.387 175.582 176.000 -0.051 0.000 0.995 237 Q CA -0.688 55.092 55.803 -0.040 0.000 0.853 237 Q CB 1.238 29.928 28.738 -0.079 0.000 1.300 237 Q HN 0.224 nan 8.270 nan 0.000 0.448 238 K N 2.786 123.160 120.400 -0.044 0.000 2.298 238 K HA 0.267 4.607 4.320 0.034 0.000 0.280 238 K C 0.223 176.840 176.600 0.027 0.000 1.032 238 K CA 0.100 56.376 56.287 -0.019 0.000 0.958 238 K CB 0.814 33.292 32.500 -0.037 0.000 0.978 238 K HN 0.559 nan 8.250 nan 0.000 0.472 239 L N 2.227 123.502 121.223 0.087 0.000 2.663 239 L HA 0.335 4.695 4.340 0.034 0.000 0.218 239 L C 0.188 177.226 176.870 0.281 0.000 1.043 239 L CA 0.078 55.036 54.840 0.196 0.000 0.876 239 L CB 0.466 42.649 42.059 0.206 0.000 1.263 239 L HN 0.504 nan 8.230 nan 0.000 0.486 240 I N 0.054 120.752 120.570 0.213 0.000 2.569 240 I HA 0.304 4.495 4.170 0.034 0.000 0.290 240 I C -1.276 174.944 176.117 0.171 0.000 1.088 240 I CA -0.407 61.003 61.300 0.183 0.000 1.047 240 I CB 2.514 40.611 38.000 0.161 0.000 1.237 240 I HN -0.031 nan 8.210 nan 0.000 0.421 241 E N 4.988 125.275 120.200 0.144 0.000 2.343 241 E HA 0.655 5.025 4.350 0.034 0.000 0.270 241 E C -1.379 175.308 176.600 0.145 0.000 0.895 241 E CA -0.924 55.561 56.400 0.143 0.000 0.767 241 E CB 2.426 32.184 29.700 0.095 0.000 1.248 241 E HN 0.605 nan 8.360 nan 0.000 0.440 242 E N -0.161 120.121 120.200 0.137 0.000 2.430 242 E HA 0.744 5.114 4.350 0.034 0.000 0.279 242 E C -1.269 175.326 176.600 -0.009 0.000 1.003 242 E CA -1.056 55.394 56.400 0.084 0.000 0.801 242 E CB 2.068 31.886 29.700 0.197 0.000 1.313 242 E HN 0.269 nan 8.360 nan 0.000 0.459 243 S N 1.111 116.701 115.700 -0.183 0.000 2.546 243 S HA 0.549 5.040 4.470 0.034 0.000 0.272 243 S C -2.782 171.533 174.600 -0.475 0.000 1.140 243 S CA -1.226 56.864 58.200 -0.183 0.000 0.920 243 S CB 1.731 64.904 63.200 -0.046 0.000 1.083 243 S HN 0.502 nan 8.310 nan 0.000 0.476 244 P HA 0.355 nan 4.420 nan 0.000 0.289 244 P C -1.152 176.133 177.300 -0.025 0.000 1.299 244 P CA -0.546 62.511 63.100 -0.070 0.000 0.766 244 P CB 0.430 32.135 31.700 0.008 0.000 1.226 245 A N 0.948 123.775 122.820 0.011 0.000 2.527 245 A HA 0.272 4.613 4.320 0.034 0.000 0.313 245 A C 1.464 179.052 177.584 0.007 0.000 1.410 245 A CA -0.596 51.452 52.037 0.018 0.000 1.060 245 A CB -1.434 17.565 19.000 -0.002 0.000 1.137 245 A HN 0.558 nan 8.150 nan 0.000 0.542 246 I N 1.144 121.734 120.570 0.033 0.000 2.756 246 I HA -0.149 4.042 4.170 0.034 0.000 0.262 246 I C 1.737 177.832 176.117 -0.036 0.000 1.225 246 I CA 0.869 62.172 61.300 0.005 0.000 1.472 246 I CB -0.317 37.685 38.000 0.004 0.000 1.094 246 I HN 0.511 nan 8.210 nan 0.000 0.454 247 L N 1.346 122.536 121.223 -0.055 0.000 2.103 247 L HA -0.086 4.274 4.340 0.034 0.000 0.215 247 L C 0.983 177.820 176.870 -0.056 0.000 1.080 247 L CA 1.761 56.560 54.840 -0.069 0.000 0.764 247 L CB -0.354 41.657 42.059 -0.080 0.000 0.890 247 L HN 0.276 nan 8.230 nan 0.000 0.435 248 L N 0.382 121.572 121.223 -0.056 0.000 2.375 248 L HA 0.258 4.618 4.340 0.034 0.000 0.271 248 L C -0.134 176.701 176.870 -0.059 0.000 1.107 248 L CA -0.956 53.845 54.840 -0.066 0.000 0.806 248 L CB 0.594 42.591 42.059 -0.104 0.000 1.146 248 L HN 0.190 nan 8.230 nan 0.000 0.447 249 D N -0.027 120.339 120.400 -0.056 0.000 2.348 249 D HA 0.072 4.733 4.640 0.034 0.000 0.249 249 D C 0.605 176.866 176.300 -0.065 0.000 1.110 249 D CA -0.620 53.350 54.000 -0.050 0.000 0.967 249 D CB 0.956 41.732 40.800 -0.040 0.000 1.139 249 D HN 0.420 nan 8.370 nan 0.000 0.466 250 E N 0.034 120.203 120.200 -0.052 0.000 2.097 250 E HA -0.236 4.135 4.350 0.034 0.000 0.196 250 E C 1.714 178.270 176.600 -0.072 0.000 1.000 250 E CA 1.594 57.959 56.400 -0.057 0.000 0.804 250 E CB -0.047 29.635 29.700 -0.029 0.000 0.740 250 E HN 0.591 nan 8.360 nan 0.000 0.454 251 K N -0.743 119.624 120.400 -0.055 0.000 2.063 251 K HA -0.138 4.203 4.320 0.034 0.000 0.208 251 K C 1.910 178.471 176.600 -0.064 0.000 1.048 251 K CA 1.821 58.077 56.287 -0.051 0.000 0.928 251 K CB -0.167 32.311 32.500 -0.036 0.000 0.713 251 K HN 0.137 nan 8.250 nan 0.000 0.442 252 T N 0.477 114.993 114.554 -0.064 0.000 2.821 252 T HA -0.113 4.257 4.350 0.034 0.000 0.267 252 T C 1.798 176.389 174.700 -0.182 0.000 1.046 252 T CA 1.223 63.294 62.100 -0.049 0.000 1.139 252 T CB -0.160 68.695 68.868 -0.021 0.000 0.871 252 T HN 0.328 nan 8.240 nan 0.000 0.454 253 R N 0.700 121.051 120.500 -0.248 0.000 2.075 253 R HA -0.101 4.260 4.340 0.034 0.000 0.232 253 R C 2.370 178.301 176.300 -0.616 0.000 1.126 253 R CA 1.644 57.463 56.100 -0.469 0.000 0.963 253 R CB -0.497 29.591 30.300 -0.354 0.000 0.858 253 R HN 0.258 nan 8.270 nan 0.000 0.435 254 T N 0.358 114.723 114.554 -0.314 0.000 2.746 254 T HA -0.117 4.254 4.350 0.034 0.000 0.267 254 T C 1.796 176.388 174.700 -0.180 0.000 1.039 254 T CA 1.444 63.429 62.100 -0.193 0.000 1.142 254 T CB -0.166 68.657 68.868 -0.075 0.000 0.866 254 T HN 0.316 nan 8.240 nan 0.000 0.444 255 R N 0.094 120.504 120.500 -0.149 0.000 2.073 255 R HA 0.010 4.371 4.340 0.034 0.000 0.234 255 R C 2.382 178.557 176.300 -0.209 0.000 1.134 255 R CA 1.030 57.093 56.100 -0.062 0.000 0.952 255 R CB -0.518 29.840 30.300 0.095 0.000 0.850 255 R HN 0.236 nan 8.270 nan 0.000 0.433 256 L N 0.056 120.939 121.223 -0.567 0.000 2.046 256 L HA -0.180 4.180 4.340 0.034 0.000 0.208 256 L C 1.766 178.283 176.870 -0.588 0.000 1.077 256 L CA 1.899 56.097 54.840 -1.070 0.000 0.747 256 L CB -0.383 40.916 42.059 -1.267 0.000 0.896 256 L HN 0.269 nan 8.230 nan 0.000 0.432 257 H N -0.888 117.906 119.070 -0.460 0.000 2.352 257 H HA -0.156 4.421 4.556 0.035 0.000 0.299 257 H C 1.995 177.173 175.328 -0.250 0.000 1.097 257 H CA 1.460 57.244 56.048 -0.440 0.000 1.311 257 H CB 0.125 29.485 29.762 -0.670 0.000 1.377 257 H HN 0.492 nan 8.280 nan 0.000 0.504 258 E N -0.093 120.071 120.200 -0.061 0.000 2.152 258 E HA -0.099 4.271 4.350 0.034 0.000 0.192 258 E C 2.077 178.652 176.600 -0.041 0.000 0.983 258 E CA 1.301 57.689 56.400 -0.020 0.000 0.818 258 E CB 0.130 29.824 29.700 -0.010 0.000 0.758 258 E HN 0.386 nan 8.360 nan 0.000 0.467 259 T N 0.810 115.314 114.554 -0.083 0.000 2.777 259 T HA -0.129 4.242 4.350 0.034 0.000 0.266 259 T C 2.026 176.653 174.700 -0.121 0.000 1.040 259 T CA 1.150 63.212 62.100 -0.063 0.000 1.141 259 T CB -0.193 68.663 68.868 -0.019 0.000 0.868 259 T HN 0.237 nan 8.240 nan 0.000 0.444 260 A N 1.721 124.473 122.820 -0.112 0.000 1.902 260 A HA -0.043 4.297 4.320 0.034 0.000 0.217 260 A C 2.217 179.721 177.584 -0.133 0.000 1.181 260 A CA 1.093 53.032 52.037 -0.163 0.000 0.623 260 A CB -0.660 18.426 19.000 0.143 0.000 0.818 260 A HN 0.370 nan 8.150 nan 0.000 0.443 261 I N 0.236 120.808 120.570 0.002 0.000 2.226 261 I HA -0.228 3.962 4.170 0.034 0.000 0.245 261 I C 2.385 178.510 176.117 0.013 0.000 1.100 261 I CA 2.059 63.396 61.300 0.061 0.000 1.374 261 I CB -1.171 36.882 38.000 0.089 0.000 1.057 261 I HN 0.491 nan 8.210 nan 0.000 0.413 262 K N 1.199 121.577 120.400 -0.038 0.000 2.057 262 K HA -0.127 4.214 4.320 0.034 0.000 0.206 262 K C 2.218 178.769 176.600 -0.082 0.000 1.050 262 K CA 1.448 57.711 56.287 -0.041 0.000 0.935 262 K CB 0.015 32.489 32.500 -0.043 0.000 0.715 262 K HN 0.207 nan 8.250 nan 0.000 0.439 263 A N 1.201 123.892 122.820 -0.216 0.000 1.877 263 A HA -0.099 4.242 4.320 0.034 0.000 0.216 263 A C 2.365 179.901 177.584 -0.081 0.000 1.186 263 A CA 1.902 53.747 52.037 -0.320 0.000 0.620 263 A CB -0.890 17.583 19.000 -0.879 0.000 0.822 263 A HN 0.494 nan 8.150 nan 0.000 0.443 264 A N -0.322 122.524 122.820 0.044 0.000 1.930 264 A HA -0.137 4.203 4.320 0.034 0.000 0.217 264 A C 2.095 179.808 177.584 0.216 0.000 1.175 264 A CA 1.756 53.976 52.037 0.306 0.000 0.627 264 A CB -0.389 18.849 19.000 0.397 0.000 0.815 264 A HN 0.559 nan 8.150 nan 0.000 0.443 265 K N -0.265 120.212 120.400 0.129 0.000 2.097 265 K HA 0.016 4.356 4.320 0.034 0.000 0.205 265 K C 2.238 178.886 176.600 0.080 0.000 1.050 265 K CA 0.937 57.287 56.287 0.105 0.000 0.938 265 K CB -0.293 32.252 32.500 0.075 0.000 0.718 265 K HN 0.423 nan 8.250 nan 0.000 0.442 266 A N 1.534 124.385 122.820 0.052 0.000 1.978 266 A HA -0.151 4.190 4.320 0.034 0.000 0.220 266 A C 2.034 179.649 177.584 0.052 0.000 1.170 266 A CA 1.199 53.254 52.037 0.030 0.000 0.636 266 A CB -0.445 18.549 19.000 -0.009 0.000 0.810 266 A HN 0.396 nan 8.150 nan 0.000 0.448 267 I N -1.972 118.656 120.570 0.097 0.000 3.228 267 I HA 0.239 4.430 4.170 0.034 0.000 0.279 267 I C 1.221 177.411 176.117 0.122 0.000 1.221 267 I CA 1.102 62.472 61.300 0.117 0.000 1.458 267 I CB 0.032 38.140 38.000 0.180 0.000 1.105 267 I HN 0.460 nan 8.210 nan 0.000 0.445 268 G N 1.273 110.152 108.800 0.132 0.000 2.248 268 G HA2 -0.341 3.640 3.960 0.034 0.000 0.263 268 G HA3 -0.341 3.640 3.960 0.034 0.000 0.263 268 G C -0.139 174.837 174.900 0.126 0.000 1.082 268 G CA 0.095 45.258 45.100 0.105 0.000 0.863 268 G HN 0.494 nan 8.290 nan 0.000 0.495 269 Y N 0.938 121.284 120.300 0.077 0.000 2.402 269 Y HA 0.488 5.059 4.550 0.035 0.000 0.333 269 Y C 0.561 176.502 175.900 0.068 0.000 1.076 269 Y CA 0.183 58.329 58.100 0.077 0.000 1.299 269 Y CB 0.755 39.283 38.460 0.114 0.000 1.197 269 Y HN 0.436 nan 8.280 nan 0.000 0.517 270 E N 5.046 124.962 120.200 -0.472 0.000 2.222 270 E HA 0.614 4.985 4.350 0.034 0.000 0.267 270 E C -0.215 176.144 176.600 -0.402 0.000 0.884 270 E CA -0.158 56.084 56.400 -0.264 0.000 0.764 270 E CB 1.346 30.942 29.700 -0.172 0.000 1.169 270 E HN 0.992 nan 8.360 nan 0.000 0.413 271 G N 1.706 110.448 108.800 -0.098 0.000 2.549 271 G HA2 0.129 4.109 3.960 0.034 0.000 0.404 271 G HA3 0.129 4.109 3.960 0.034 0.000 0.404 271 G C -0.620 174.397 174.900 0.195 0.000 1.292 271 G CA -0.510 44.586 45.100 -0.006 0.000 0.935 271 G HN 0.873 nan 8.290 nan 0.000 0.512 272 A N -0.412 122.519 122.820 0.185 0.000 2.401 272 A HA 0.917 5.258 4.320 0.034 0.000 0.259 272 A C 0.903 178.659 177.584 0.286 0.000 1.103 272 A CA 1.217 53.381 52.037 0.213 0.000 0.789 272 A CB 0.843 19.920 19.000 0.128 0.000 1.035 272 A HN 2.554 nan 8.150 nan 0.000 0.491 273 G N -0.134 108.752 108.800 0.144 0.000 2.677 273 G HA2 0.590 4.571 3.960 0.034 0.000 0.291 273 G HA3 0.590 4.571 3.960 0.034 0.000 0.291 273 G C -1.109 173.666 174.900 -0.208 0.000 1.435 273 G CA -0.365 44.663 45.100 -0.119 0.000 0.826 273 G HN 0.754 nan 8.290 nan 0.000 0.491 274 T N 0.690 115.056 114.554 -0.313 0.000 2.881 274 T HA 0.525 4.896 4.350 0.034 0.000 0.290 274 T C -1.282 173.206 174.700 -0.352 0.000 1.000 274 T CA -0.173 61.806 62.100 -0.202 0.000 0.978 274 T CB 1.026 69.867 68.868 -0.047 0.000 0.997 274 T HN 0.272 nan 8.240 nan 0.000 0.443 275 F N 2.431 122.394 119.950 0.020 0.000 2.405 275 F HA 0.355 4.903 4.527 0.036 0.000 0.355 275 F C 1.068 176.783 175.800 -0.142 0.000 1.121 275 F CA -0.791 57.189 58.000 -0.034 0.000 1.112 275 F CB 0.928 39.984 39.000 0.094 0.000 1.126 275 F HN 0.439 nan 8.300 nan 0.000 0.481 276 E N 3.977 124.038 120.200 -0.233 0.000 2.197 276 E HA 0.448 4.819 4.350 0.034 0.000 0.281 276 E C -1.233 174.988 176.600 -0.631 0.000 0.995 276 E CA -0.468 55.735 56.400 -0.328 0.000 0.808 276 E CB 1.446 30.983 29.700 -0.272 0.000 1.093 276 E HN 0.352 nan 8.360 nan 0.000 0.394 277 F N 1.632 121.451 119.950 -0.217 0.000 2.577 277 F HA 0.449 4.996 4.527 0.034 0.000 0.318 277 F C -0.127 175.580 175.800 -0.155 0.000 1.065 277 F CA -0.971 56.968 58.000 -0.102 0.000 0.929 277 F CB 1.207 40.190 39.000 -0.028 0.000 1.237 277 F HN 0.139 nan 8.300 nan 0.000 0.468 278 L N 2.429 123.772 121.223 0.200 0.000 2.331 278 L HA 0.748 5.109 4.340 0.034 0.000 0.275 278 L C -0.986 176.053 176.870 0.281 0.000 1.022 278 L CA -1.141 53.802 54.840 0.172 0.000 0.812 278 L CB 1.901 44.039 42.059 0.133 0.000 1.257 278 L HN 0.275 nan 8.230 nan 0.000 0.435 279 V N 0.982 121.010 119.914 0.191 0.000 2.487 279 V HA 0.274 4.415 4.120 0.034 0.000 0.298 279 V C -0.512 175.664 176.094 0.136 0.000 1.028 279 V CA -0.811 61.592 62.300 0.171 0.000 0.860 279 V CB 1.725 33.606 31.823 0.097 0.000 0.991 279 V HN 0.826 nan 8.190 nan 0.000 0.427 280 D N 4.002 124.501 120.400 0.165 0.000 2.506 280 D HA 0.216 4.877 4.640 0.034 0.000 0.272 280 D C 1.161 177.495 176.300 0.058 0.000 1.214 280 D CA -0.757 53.310 54.000 0.112 0.000 1.067 280 D CB 0.766 41.661 40.800 0.159 0.000 1.117 280 D HN 0.503 nan 8.370 nan 0.000 0.578 281 K N -0.530 119.892 120.400 0.036 0.000 2.211 281 K HA -0.142 4.199 4.320 0.034 0.000 0.204 281 K C 0.468 177.075 176.600 0.013 0.000 1.047 281 K CA 1.028 57.326 56.287 0.018 0.000 0.935 281 K CB -0.475 32.033 32.500 0.014 0.000 0.728 281 K HN 0.231 nan 8.250 nan 0.000 0.452 282 N N 0.921 119.632 118.700 0.019 0.000 2.314 282 N HA 0.031 4.791 4.740 0.034 0.000 0.200 282 N C -0.020 175.481 175.510 -0.015 0.000 1.135 282 N CA 0.199 53.250 53.050 0.001 0.000 0.835 282 N CB 0.317 38.804 38.487 0.000 0.000 0.989 282 N HN 0.091 nan 8.380 nan 0.000 0.478 283 L N 0.585 121.806 121.223 -0.004 0.000 4.089 283 L HA -0.206 4.154 4.340 0.034 0.000 0.408 283 L C -0.879 175.961 176.870 -0.051 0.000 1.184 283 L CA 0.705 55.539 54.840 -0.010 0.000 0.947 283 L CB -1.221 40.826 42.059 -0.019 0.000 2.066 283 L HN 0.135 nan 8.230 nan 0.000 0.851 284 D N 0.084 120.427 120.400 -0.094 0.000 2.264 284 D HA 0.595 5.256 4.640 0.034 0.000 0.249 284 D C 0.123 176.212 176.300 -0.352 0.000 1.070 284 D CA 0.101 53.904 54.000 -0.328 0.000 0.912 284 D CB 0.848 41.474 40.800 -0.290 0.000 1.193 284 D HN 0.135 nan 8.370 nan 0.000 0.427 285 F N -0.001 119.643 119.950 -0.509 0.000 2.538 285 F HA 0.667 5.215 4.527 0.035 0.000 0.325 285 F C -1.241 174.205 175.800 -0.591 0.000 1.066 285 F CA -1.199 56.581 58.000 -0.366 0.000 0.946 285 F CB 0.825 39.664 39.000 -0.268 0.000 1.199 285 F HN 0.129 nan 8.300 nan 0.000 0.473 286 Y N 1.944 122.533 120.300 0.482 0.000 2.457 286 Y HA 0.387 4.958 4.550 0.034 0.000 0.343 286 Y C -0.697 175.469 175.900 0.444 0.000 0.994 286 Y CA -1.477 56.866 58.100 0.405 0.000 1.031 286 Y CB 1.694 40.266 38.460 0.186 0.000 1.246 286 Y HN 0.794 nan 8.280 nan 0.000 0.449 287 F N 5.326 125.466 119.950 0.317 0.000 2.578 287 F HA 0.214 4.761 4.527 0.033 0.000 0.376 287 F C 0.825 176.600 175.800 -0.042 0.000 1.085 287 F CA -0.014 57.883 58.000 -0.173 0.000 1.260 287 F CB 0.584 39.492 39.000 -0.154 0.000 1.095 287 F HN 0.565 nan 8.300 nan 0.000 0.573 288 I N 1.096 121.134 120.570 -0.887 0.000 3.883 288 I HA 0.381 4.571 4.170 0.034 0.000 0.305 288 I C -0.288 175.204 176.117 -1.041 0.000 1.247 288 I CA 0.080 60.988 61.300 -0.653 0.000 1.350 288 I CB 0.045 37.884 38.000 -0.268 0.000 1.194 288 I HN 0.671 nan 8.210 nan 0.000 0.441 292 T N 1.583 116.125 114.554 -0.020 0.000 3.607 292 T HA 0.251 4.621 4.350 0.034 0.000 0.225 292 T C 0.642 175.449 174.700 0.178 0.000 0.904 292 T CA -0.120 62.061 62.100 0.135 0.000 0.962 292 T CB -0.637 68.344 68.868 0.188 0.000 1.221 292 T HN 0.614 nan 8.240 nan 0.000 0.641 293 R N -1.087 119.487 120.500 0.123 0.000 2.774 293 R HA 0.506 4.866 4.340 0.034 0.000 0.279 293 R C -1.710 174.644 176.300 0.089 0.000 1.022 293 R CA -1.257 54.906 56.100 0.104 0.000 0.855 293 R CB 0.224 30.582 30.300 0.097 0.000 1.279 293 R HN 0.041 nan 8.270 nan 0.000 0.485 294 L N 1.454 122.728 121.223 0.086 0.000 2.506 294 L HA 0.145 4.505 4.340 0.034 0.000 0.281 294 L C -0.368 176.624 176.870 0.204 0.000 1.228 294 L CA 1.072 55.987 54.840 0.126 0.000 0.850 294 L CB 0.494 42.616 42.059 0.105 0.000 1.110 294 L HN 0.593 nan 8.230 nan 0.000 0.496 295 Q N 2.294 122.161 119.800 0.111 0.000 2.297 295 Q HA 0.306 4.666 4.340 0.034 0.000 0.269 295 Q C 0.985 176.841 176.000 -0.241 0.000 1.051 295 Q CA -0.973 54.767 55.803 -0.104 0.000 0.869 295 Q CB 1.756 30.459 28.738 -0.059 0.000 1.346 295 Q HN 0.514 nan 8.270 nan 0.000 0.457 296 V N 1.106 120.582 119.914 -0.729 0.000 2.317 296 V HA -0.280 3.861 4.120 0.034 0.000 0.251 296 V C 1.780 177.843 176.094 -0.052 0.000 1.065 296 V CA 2.379 64.351 62.300 -0.546 0.000 1.049 296 V CB -0.609 30.960 31.823 -0.423 0.000 0.651 296 V HN 0.849 nan 8.190 nan 0.000 0.450 297 E N 0.812 120.995 120.200 -0.028 0.000 2.403 297 E HA -0.123 4.248 4.350 0.034 0.000 0.188 297 E C 1.663 178.277 176.600 0.023 0.000 1.056 297 E CA 0.238 56.637 56.400 -0.002 0.000 0.892 297 E CB -0.671 29.037 29.700 0.013 0.000 1.049 297 E HN 0.900 nan 8.360 nan 0.000 0.465 298 H N -0.170 118.927 119.070 0.045 0.000 2.457 298 H HA -0.084 4.493 4.556 0.034 0.000 0.297 298 H C 1.365 176.738 175.328 0.075 0.000 1.092 298 H CA 1.311 57.404 56.048 0.075 0.000 1.309 298 H CB -0.900 28.930 29.762 0.113 0.000 1.382 298 H HN 0.195 nan 8.280 nan 0.000 0.535 299 C N 0.950 119.930 119.300 -0.533 0.000 2.422 299 C HA -0.068 4.413 4.460 0.034 0.000 0.279 299 C C 3.136 178.075 174.990 -0.085 0.000 1.305 299 C CA 0.659 59.483 59.018 -0.323 0.000 1.757 299 C CB -1.007 26.559 27.740 -0.289 0.000 1.962 299 C HN 0.438 nan 8.230 nan 0.000 0.499 300 V N 1.084 120.975 119.914 -0.039 0.000 2.332 300 V HA -0.229 3.911 4.120 0.034 0.000 0.248 300 V C 2.455 178.579 176.094 0.050 0.000 1.055 300 V CA 2.599 64.914 62.300 0.026 0.000 1.038 300 V CB -0.571 31.272 31.823 0.032 0.000 0.651 300 V HN 0.611 nan 8.190 nan 0.000 0.450 301 S N -1.399 114.334 115.700 0.055 0.000 2.406 301 S HA -0.056 4.435 4.470 0.034 0.000 0.228 301 S C 0.902 175.539 174.600 0.062 0.000 1.020 301 S CA 0.480 58.723 58.200 0.072 0.000 0.965 301 S CB -0.177 63.080 63.200 0.095 0.000 0.798 301 S HN 0.690 nan 8.310 nan 0.000 0.488 305 S N 0.425 116.138 115.700 0.022 0.000 2.524 305 S HA 0.520 5.011 4.470 0.034 0.000 0.222 305 S C 1.896 176.471 174.600 -0.041 0.000 1.040 305 S CA 1.305 59.503 58.200 -0.003 0.000 0.915 305 S CB 0.809 64.010 63.200 0.001 0.000 0.831 305 S HN 2.396 nan 8.310 nan 0.000 0.492 306 G N 1.493 110.251 108.800 -0.069 0.000 2.148 306 G HA2 -0.187 3.794 3.960 0.034 0.000 0.254 306 G HA3 -0.187 3.794 3.960 0.034 0.000 0.254 306 G C -0.046 174.824 174.900 -0.051 0.000 0.981 306 G CA 0.326 45.375 45.100 -0.085 0.000 0.670 306 G HN 0.510 nan 8.290 nan 0.000 0.528 307 I N 1.179 121.734 120.570 -0.025 0.000 2.365 307 I HA 0.284 4.474 4.170 0.034 0.000 0.291 307 I C -0.081 176.045 176.117 0.015 0.000 1.004 307 I CA -1.130 60.166 61.300 -0.006 0.000 1.311 307 I CB 1.472 39.475 38.000 0.005 0.000 1.401 307 I HN 0.063 nan 8.210 nan 0.000 0.491 308 D N 6.767 127.173 120.400 0.011 0.000 2.374 308 D HA 0.181 4.842 4.640 0.034 0.000 0.240 308 D C 1.232 177.561 176.300 0.049 0.000 1.229 308 D CA -0.100 53.918 54.000 0.031 0.000 0.895 308 D CB 0.625 41.427 40.800 0.003 0.000 1.046 308 D HN 0.394 nan 8.370 nan 0.000 0.498 309 I N 3.709 124.336 120.570 0.095 0.000 2.226 309 I HA -0.271 3.920 4.170 0.034 0.000 0.245 309 I C 2.247 178.403 176.117 0.066 0.000 1.100 309 I CA 0.747 62.103 61.300 0.095 0.000 1.374 309 I CB -0.005 38.081 38.000 0.143 0.000 1.057 309 I HN 0.496 nan 8.210 nan 0.000 0.413 310 I N 0.307 120.899 120.570 0.038 0.000 2.315 310 I HA -0.277 3.914 4.170 0.034 0.000 0.248 310 I C 2.635 178.744 176.117 -0.012 0.000 1.117 310 I CA 1.287 62.585 61.300 -0.004 0.000 1.404 310 I CB -0.439 37.470 38.000 -0.151 0.000 1.071 310 I HN 0.324 nan 8.210 nan 0.000 0.419 311 E N 0.750 120.941 120.200 -0.015 0.000 2.085 311 E HA -0.200 4.171 4.350 0.034 0.000 0.194 311 E C 1.057 177.670 176.600 0.022 0.000 0.994 311 E CA 0.927 57.320 56.400 -0.012 0.000 0.801 311 E CB 0.216 29.905 29.700 -0.019 0.000 0.743 311 E HN 0.378 nan 8.360 nan 0.000 0.453 315 K N 1.370 121.851 120.400 0.135 0.000 2.063 315 K HA -0.114 4.227 4.320 0.034 0.000 0.208 315 K C 1.872 178.617 176.600 0.242 0.000 1.048 315 K CA 1.785 58.228 56.287 0.261 0.000 0.928 315 K CB -0.088 32.531 32.500 0.199 0.000 0.713 315 K HN 0.133 nan 8.250 nan 0.000 0.442 316 V N 1.364 121.369 119.914 0.151 0.000 2.287 316 V HA -0.284 3.856 4.120 0.034 0.000 0.248 316 V C 2.316 178.431 176.094 0.035 0.000 1.053 316 V CA 2.112 64.474 62.300 0.104 0.000 1.027 316 V CB -0.676 31.195 31.823 0.080 0.000 0.646 316 V HN 0.406 nan 8.190 nan 0.000 0.447 317 A N -0.632 122.205 122.820 0.029 0.000 2.019 317 A HA -0.219 4.122 4.320 0.034 0.000 0.219 317 A C 2.011 179.578 177.584 -0.029 0.000 1.164 317 A CA 1.706 53.740 52.037 -0.005 0.000 0.644 317 A CB -0.402 18.601 19.000 0.005 0.000 0.805 317 A HN 0.681 nan 8.150 nan 0.000 0.449 318 E N -1.721 118.469 120.200 -0.017 0.000 2.489 318 E HA 0.287 4.657 4.350 0.034 0.000 0.193 318 E C 1.010 177.441 176.600 -0.283 0.000 1.057 318 E CA 0.261 56.596 56.400 -0.107 0.000 0.866 318 E CB 0.023 29.700 29.700 -0.037 0.000 0.916 318 E HN 0.719 nan 8.360 nan 0.000 0.500 319 G N 0.724 109.404 108.800 -0.199 0.000 2.144 319 G HA2 -0.254 3.726 3.960 0.034 0.000 0.218 319 G HA3 -0.254 3.726 3.960 0.034 0.000 0.218 319 G C -0.268 174.586 174.900 -0.078 0.000 0.988 319 G CA -0.389 44.583 45.100 -0.214 0.000 0.659 319 G HN 0.152 nan 8.290 nan 0.000 0.522 320 Y N 0.790 121.192 120.300 0.170 0.000 2.300 320 Y HA 0.618 5.186 4.550 0.029 0.000 0.328 320 Y C 0.971 177.068 175.900 0.329 0.000 1.270 320 Y CA -0.140 58.095 58.100 0.225 0.000 1.352 320 Y CB 0.917 39.441 38.460 0.106 0.000 1.286 320 Y HN 0.438 nan 8.280 nan 0.000 0.536 321 A N 2.777 125.841 122.820 0.405 0.000 2.327 321 A HA 0.523 4.864 4.320 0.034 0.000 0.283 321 A C -0.399 177.271 177.584 0.142 0.000 1.127 321 A CA -0.627 51.531 52.037 0.201 0.000 0.810 321 A CB -0.045 18.840 19.000 -0.192 0.000 1.066 321 A HN 0.784 nan 8.150 nan 0.000 0.492 322 L N 2.947 124.248 121.223 0.130 0.000 2.464 322 L HA 0.260 4.621 4.340 0.034 0.000 0.264 322 L C -1.402 175.484 176.870 0.028 0.000 1.199 322 L CA -1.384 53.504 54.840 0.079 0.000 0.818 322 L CB 0.132 42.242 42.059 0.084 0.000 1.102 322 L HN 0.563 nan 8.230 nan 0.000 0.473 323 P HA 0.052 nan 4.420 nan 0.000 0.271 323 P C -0.812 176.478 177.300 -0.017 0.000 1.233 323 P CA -0.505 62.585 63.100 -0.015 0.000 0.789 323 P CB 0.465 32.150 31.700 -0.025 0.000 0.951 324 S N -0.049 115.635 115.700 -0.026 0.000 2.576 324 S HA 0.019 4.509 4.470 0.034 0.000 0.276 324 S C 1.313 175.890 174.600 -0.039 0.000 1.339 324 S CA -0.258 57.928 58.200 -0.025 0.000 1.039 324 S CB 0.985 64.171 63.200 -0.023 0.000 0.902 324 S HN 0.415 nan 8.310 nan 0.000 0.516 325 Q N 1.516 121.291 119.800 -0.041 0.000 2.077 325 Q HA -0.207 4.153 4.340 0.034 0.000 0.206 325 Q C 1.833 177.795 176.000 -0.063 0.000 0.989 325 Q CA 2.473 58.230 55.803 -0.077 0.000 0.853 325 Q CB -0.590 28.119 28.738 -0.048 0.000 0.907 325 Q HN 0.925 nan 8.270 nan 0.000 0.418 326 E N -0.502 119.680 120.200 -0.029 0.000 2.187 326 E HA -0.210 4.160 4.350 0.034 0.000 0.199 326 E C 1.793 178.378 176.600 -0.025 0.000 1.004 326 E CA 1.431 57.820 56.400 -0.018 0.000 0.813 326 E CB -0.238 29.456 29.700 -0.009 0.000 0.736 326 E HN 0.549 nan 8.360 nan 0.000 0.468 327 S N 0.345 116.025 115.700 -0.033 0.000 2.522 327 S HA 0.003 4.493 4.470 0.034 0.000 0.227 327 S C 0.972 175.547 174.600 -0.042 0.000 0.986 327 S CA -0.030 58.150 58.200 -0.033 0.000 0.929 327 S CB -0.184 62.996 63.200 -0.034 0.000 0.769 327 S HN 0.065 nan 8.310 nan 0.000 0.529 328 I N 2.304 122.837 120.570 -0.060 0.000 2.322 328 I HA 0.302 4.492 4.170 0.034 0.000 0.292 328 I C -0.381 175.705 176.117 -0.052 0.000 1.060 328 I CA -0.429 60.827 61.300 -0.074 0.000 1.309 328 I CB 0.735 38.654 38.000 -0.135 0.000 1.415 328 I HN -0.049 nan 8.210 nan 0.000 0.492 329 K N 7.017 127.401 120.400 -0.027 0.000 2.265 329 K HA 0.551 4.891 4.320 0.034 0.000 0.267 329 K C -0.891 175.723 176.600 0.023 0.000 0.994 329 K CA -0.231 56.058 56.287 0.003 0.000 0.860 329 K CB 1.319 33.822 32.500 0.006 0.000 1.099 329 K HN 0.464 nan 8.250 nan 0.000 0.448 330 L N 3.630 124.885 121.223 0.053 0.000 2.264 330 L HA 0.430 4.790 4.340 0.034 0.000 0.289 330 L C -0.452 176.493 176.870 0.125 0.000 1.044 330 L CA -0.433 54.460 54.840 0.088 0.000 0.807 330 L CB 0.929 43.049 42.059 0.101 0.000 1.192 330 L HN 0.656 nan 8.230 nan 0.000 0.425 331 N N 1.570 120.383 118.700 0.188 0.000 2.242 331 N HA 0.718 5.479 4.740 0.034 0.000 0.292 331 N C 0.146 175.933 175.510 0.462 0.000 1.125 331 N CA -0.081 53.134 53.050 0.276 0.000 0.783 331 N CB 2.105 40.763 38.487 0.285 0.000 1.558 331 N HN 0.748 nan 8.380 nan 0.000 0.472 332 G N 0.524 109.503 108.800 0.298 0.000 2.575 332 G HA2 -0.279 3.702 3.960 0.034 0.000 0.267 332 G HA3 -0.279 3.702 3.960 0.034 0.000 0.267 332 G C -0.889 173.984 174.900 -0.045 0.000 1.264 332 G CA 0.128 45.232 45.100 0.006 0.000 0.935 332 G HN 0.899 nan 8.290 nan 0.000 0.568 333 H N -0.827 117.941 119.070 -0.503 0.000 2.974 333 H HA 0.663 5.239 4.556 0.035 0.000 0.366 333 H C -0.621 174.553 175.328 -0.258 0.000 1.155 333 H CA 0.285 56.176 56.048 -0.261 0.000 1.186 333 H CB 1.949 31.572 29.762 -0.232 0.000 1.799 333 H HN 0.874 nan 8.280 nan 0.000 0.541 334 S N 4.347 119.936 115.700 -0.185 0.000 2.536 334 S HA 0.664 5.155 4.470 0.034 0.000 0.287 334 S C -1.419 173.225 174.600 0.074 0.000 1.101 334 S CA -0.600 57.637 58.200 0.062 0.000 0.950 334 S CB 0.640 63.935 63.200 0.158 0.000 1.056 334 S HN 0.521 nan 8.310 nan 0.000 0.481 335 I N 2.739 123.392 120.570 0.138 0.000 2.647 335 I HA 0.505 4.695 4.170 0.034 0.000 0.295 335 I C -0.505 175.664 176.117 0.086 0.000 1.078 335 I CA -0.616 60.770 61.300 0.144 0.000 1.048 335 I CB 2.235 40.350 38.000 0.192 0.000 1.239 335 I HN 0.627 nan 8.210 nan 0.000 0.421 336 E N 4.895 125.135 120.200 0.067 0.000 2.210 336 E HA 0.518 4.888 4.350 0.034 0.000 0.266 336 E C -1.801 174.782 176.600 -0.028 0.000 0.883 336 E CA -0.518 55.893 56.400 0.017 0.000 0.761 336 E CB 1.890 31.600 29.700 0.016 0.000 1.156 336 E HN 0.662 nan 8.360 nan 0.000 0.412 337 C N 4.463 123.681 119.300 -0.136 0.000 2.298 337 C HA 0.462 4.942 4.460 0.034 0.000 0.323 337 C C 0.064 174.886 174.990 -0.280 0.000 1.284 337 C CA -0.771 58.010 59.018 -0.396 0.000 1.577 337 C CB 0.309 27.585 27.740 -0.774 0.000 2.249 337 C HN 0.696 nan 8.230 nan 0.000 0.497 338 R N 3.276 123.712 120.500 -0.106 0.000 2.288 338 R HA 0.297 4.657 4.340 0.034 0.000 0.330 338 R C -0.394 175.987 176.300 0.136 0.000 1.069 338 R CA -0.119 56.014 56.100 0.056 0.000 0.941 338 R CB 0.255 30.634 30.300 0.131 0.000 0.998 338 R HN 0.562 nan 8.270 nan 0.000 0.452 339 I N 3.715 124.337 120.570 0.086 0.000 2.337 339 I HA 0.097 4.287 4.170 0.034 0.000 0.291 339 I C 1.024 177.213 176.117 0.120 0.000 1.046 339 I CA -0.027 61.350 61.300 0.129 0.000 1.324 339 I CB 0.510 38.570 38.000 0.099 0.000 1.409 339 I HN 0.573 nan 8.210 nan 0.000 0.494 340 T N 2.127 116.750 114.554 0.115 0.000 2.924 340 T HA 0.745 5.115 4.350 0.034 0.000 0.291 340 T C 0.012 174.732 174.700 0.033 0.000 1.045 340 T CA -0.940 61.205 62.100 0.074 0.000 1.015 340 T CB 2.171 71.087 68.868 0.079 0.000 1.103 340 T HN 0.592 nan 8.240 nan 0.000 0.496 341 A N 1.961 124.790 122.820 0.016 0.000 3.056 341 A HA 0.551 4.892 4.320 0.034 0.000 0.274 341 A C 0.092 177.662 177.584 -0.023 0.000 1.661 341 A CA -0.464 51.569 52.037 -0.007 0.000 1.363 341 A CB -0.883 18.108 19.000 -0.015 0.000 1.139 341 A HN 0.804 nan 8.150 nan 0.000 0.598 342 E N 0.256 120.422 120.200 -0.057 0.000 2.390 342 E HA 0.216 4.587 4.350 0.034 0.000 0.277 342 E C -1.545 174.942 176.600 -0.189 0.000 0.939 342 E CA -0.939 55.404 56.400 -0.094 0.000 0.769 342 E CB 1.537 31.193 29.700 -0.074 0.000 1.251 342 E HN 0.527 nan 8.360 nan 0.000 0.450 343 D N 0.489 120.784 120.400 -0.176 0.000 2.493 343 D HA -0.047 4.613 4.640 0.034 0.000 0.240 343 D C 1.044 177.094 176.300 -0.415 0.000 1.142 343 D CA 0.476 54.355 54.000 -0.202 0.000 0.872 343 D CB 0.820 41.552 40.800 -0.114 0.000 1.173 343 D HN 0.414 nan 8.370 nan 0.000 0.467 344 S N 3.144 118.644 115.700 -0.333 0.000 2.442 344 S HA -0.171 4.320 4.470 0.034 0.000 0.236 344 S C 1.388 175.801 174.600 -0.311 0.000 1.007 344 S CA 0.751 58.711 58.200 -0.399 0.000 0.965 344 S CB -0.033 63.089 63.200 -0.130 0.000 0.773 344 S HN 0.516 nan 8.310 nan 0.000 0.504 345 K N 0.835 121.142 120.400 -0.156 0.000 2.121 345 K HA 0.053 4.393 4.320 0.034 0.000 0.203 345 K C 2.503 179.143 176.600 0.066 0.000 1.041 345 K CA 1.404 57.690 56.287 -0.002 0.000 0.969 345 K CB -0.316 32.193 32.500 0.014 0.000 0.799 345 K HN 0.606 nan 8.250 nan 0.000 0.456 346 T N -2.186 112.375 114.554 0.012 0.000 3.057 346 T HA 0.064 4.435 4.350 0.034 0.000 0.254 346 T C 0.670 175.483 174.700 0.190 0.000 1.094 346 T CA -0.142 62.011 62.100 0.089 0.000 1.088 346 T CB -0.276 68.616 68.868 0.039 0.000 0.934 346 T HN 0.191 nan 8.240 nan 0.000 0.497 347 F N 0.306 120.213 119.950 -0.072 0.000 3.034 347 F HA -0.158 4.389 4.527 0.033 0.000 0.286 347 F C 0.158 175.925 175.800 -0.055 0.000 0.804 347 F CA -0.100 57.845 58.000 -0.092 0.000 1.161 347 F CB -2.037 36.879 39.000 -0.141 0.000 1.317 347 F HN 0.265 nan 8.300 nan 0.000 0.453 348 L N 1.494 122.750 121.223 0.056 0.000 2.349 348 L HA 0.339 4.700 4.340 0.034 0.000 0.275 348 L C -1.709 175.174 176.870 0.022 0.000 1.115 348 L CA -1.933 52.934 54.840 0.045 0.000 0.820 348 L CB 0.340 42.418 42.059 0.032 0.000 1.135 348 L HN -0.314 nan 8.230 nan 0.000 0.445 349 P HA -0.065 nan 4.420 nan 0.000 0.266 349 P C -0.519 176.797 177.300 0.027 0.000 1.193 349 P CA 0.099 63.221 63.100 0.036 0.000 0.770 349 P CB 0.626 32.368 31.700 0.070 0.000 0.836 350 S N 2.627 118.333 115.700 0.011 0.000 2.158 350 S HA 0.364 4.854 4.470 0.034 0.000 0.160 350 S C -2.523 172.081 174.600 0.008 0.000 1.693 350 S CA -1.711 56.494 58.200 0.009 0.000 1.251 350 S CB -0.208 62.985 63.200 -0.012 0.000 1.153 350 S HN 0.205 nan 8.310 nan 0.000 0.439 351 P HA 0.583 nan 4.420 nan 0.000 0.272 351 P C 0.425 177.734 177.300 0.015 0.000 1.230 351 P CA 0.354 63.472 63.100 0.030 0.000 0.788 351 P CB 0.888 32.696 31.700 0.180 0.000 0.949 352 G N -0.286 108.501 108.800 -0.021 0.000 2.359 352 G HA2 0.168 4.148 3.960 0.034 0.000 0.293 352 G HA3 0.168 4.148 3.960 0.034 0.000 0.293 352 G C -1.783 173.068 174.900 -0.082 0.000 1.300 352 G CA -0.786 44.296 45.100 -0.031 0.000 0.888 352 G HN 0.675 nan 8.290 nan 0.000 0.541 353 K N 0.096 120.454 120.400 -0.070 0.000 2.201 353 K HA 0.614 4.955 4.320 0.034 0.000 0.278 353 K C -0.081 176.479 176.600 -0.067 0.000 1.027 353 K CA -0.733 55.497 56.287 -0.095 0.000 0.909 353 K CB 0.751 33.209 32.500 -0.069 0.000 1.062 353 K HN 0.363 nan 8.250 nan 0.000 0.465 354 I N 4.867 125.386 120.570 -0.085 0.000 2.421 354 I HA -0.029 4.162 4.170 0.034 0.000 0.291 354 I C 1.362 177.479 176.117 -0.001 0.000 1.089 354 I CA -0.041 61.240 61.300 -0.031 0.000 1.354 354 I CB 1.108 39.081 38.000 -0.045 0.000 1.413 354 I HN 0.813 nan 8.210 nan 0.000 0.513 355 T N 1.949 116.515 114.554 0.021 0.000 3.065 355 T HA 0.114 4.484 4.350 0.034 0.000 0.252 355 T C 0.541 175.273 174.700 0.054 0.000 1.099 355 T CA -0.002 62.116 62.100 0.030 0.000 1.063 355 T CB 0.201 69.081 68.868 0.021 0.000 0.948 355 T HN 0.501 nan 8.240 nan 0.000 0.506 356 K N -0.107 120.338 120.400 0.075 0.000 2.553 356 K HA 0.438 4.778 4.320 0.034 0.000 0.250 356 K C -2.482 174.211 176.600 0.154 0.000 0.953 356 K CA -0.909 55.432 56.287 0.091 0.000 0.800 356 K CB 2.001 34.531 32.500 0.050 0.000 1.243 356 K HN 0.164 nan 8.250 nan 0.000 0.435 357 Y N 5.673 125.985 120.300 0.020 0.000 2.317 357 Y HA 0.471 5.042 4.550 0.035 0.000 0.325 357 Y C -1.654 174.264 175.900 0.030 0.000 1.066 357 Y CA -0.677 57.436 58.100 0.021 0.000 1.203 357 Y CB 0.923 39.396 38.460 0.022 0.000 1.127 357 Y HN 0.470 nan 8.280 nan 0.000 0.451 358 I N 9.431 129.732 120.570 -0.448 0.000 2.476 358 I HA 0.382 4.572 4.170 0.034 0.000 0.281 358 I C -2.523 173.295 176.117 -0.498 0.000 1.040 358 I CA -1.997 59.090 61.300 -0.356 0.000 1.094 358 I CB 1.963 39.872 38.000 -0.152 0.000 1.219 358 I HN 0.387 nan 8.210 nan 0.000 0.450 359 P HA 0.348 nan 4.420 nan 0.000 0.279 359 P C -2.618 174.593 177.300 -0.150 0.000 1.252 359 P CA -1.560 61.330 63.100 -0.350 0.000 0.811 359 P CB 0.224 31.819 31.700 -0.174 0.000 1.035 360 P HA 0.435 nan 4.420 nan 0.000 0.276 360 P C -0.829 176.459 177.300 -0.019 0.000 1.261 360 P CA -0.119 62.953 63.100 -0.046 0.000 0.800 360 P CB 0.773 32.456 31.700 -0.028 0.000 1.066 361 A N -0.817 121.999 122.820 -0.007 0.000 2.791 361 A HA 0.857 5.197 4.320 0.034 0.000 0.309 361 A C -0.236 177.355 177.584 0.012 0.000 1.200 361 A CA -0.164 51.876 52.037 0.006 0.000 0.635 361 A CB 0.897 19.900 19.000 0.004 0.000 1.393 361 A HN 0.975 nan 8.150 nan 0.000 0.557 362 G N -1.018 107.792 108.800 0.016 0.000 2.462 362 G HA2 0.324 4.304 3.960 0.034 0.000 0.685 362 G HA3 0.324 4.304 3.960 0.034 0.000 0.685 362 G C -0.338 174.581 174.900 0.032 0.000 1.295 362 G CA -0.106 45.007 45.100 0.021 0.000 0.941 362 G HN 1.203 nan 8.290 nan 0.000 0.554 363 R N 0.747 121.270 120.500 0.039 0.000 2.480 363 R HA 0.217 4.578 4.340 0.034 0.000 0.303 363 R C 0.854 177.205 176.300 0.085 0.000 0.985 363 R CA 0.858 56.990 56.100 0.054 0.000 1.051 363 R CB -0.307 30.030 30.300 0.061 0.000 0.935 363 R HN 0.747 nan 8.270 nan 0.000 0.410 364 N N 1.538 120.289 118.700 0.084 0.000 2.747 364 N HA -0.164 4.597 4.740 0.034 0.000 0.249 364 N C -1.489 174.101 175.510 0.133 0.000 1.107 364 N CA 1.075 54.207 53.050 0.136 0.000 0.707 364 N CB -0.900 37.765 38.487 0.296 0.000 1.054 364 N HN 0.243 nan 8.380 nan 0.000 0.555 365 V N 0.402 120.363 119.914 0.080 0.000 2.448 365 V HA 0.490 4.630 4.120 0.034 0.000 0.295 365 V C 0.673 176.795 176.094 0.047 0.000 1.025 365 V CA -0.548 61.790 62.300 0.064 0.000 0.859 365 V CB 2.599 34.449 31.823 0.045 0.000 0.988 365 V HN 0.108 nan 8.190 nan 0.000 0.431 369 S N 1.220 117.022 115.700 0.171 0.000 2.556 369 S HA 0.423 4.914 4.470 0.034 0.000 0.271 369 S C -0.002 174.708 174.600 0.183 0.000 1.135 369 S CA -0.557 57.751 58.200 0.181 0.000 0.858 369 S CB 0.724 64.017 63.200 0.154 0.000 1.114 369 S HN 0.545 nan 8.310 nan 0.000 0.468 370 H N 0.687 119.774 119.070 0.028 0.000 2.652 370 H HA 0.380 4.958 4.556 0.035 0.000 0.274 370 H C 0.361 175.570 175.328 -0.198 0.000 1.021 370 H CA -0.250 55.800 56.048 0.004 0.000 1.187 370 H CB -1.115 28.708 29.762 0.102 0.000 1.505 370 H HN 0.376 nan 8.280 nan 0.000 0.530 371 C N 2.155 121.064 119.300 -0.653 0.000 2.500 371 C HA 0.516 4.996 4.460 0.034 0.000 0.367 371 C C -0.039 174.545 174.990 -0.677 0.000 1.283 371 C CA -0.134 58.366 59.018 -0.863 0.000 2.456 371 C CB -0.249 26.994 27.740 -0.828 0.000 2.457 371 C HN 0.703 nan 8.230 nan 0.000 0.632 372 Y N -1.852 118.077 120.300 -0.618 0.000 2.689 372 Y HA 0.468 5.039 4.550 0.035 0.000 0.333 372 Y C -0.686 175.155 175.900 -0.098 0.000 1.208 372 Y CA -1.203 56.705 58.100 -0.320 0.000 1.055 372 Y CB 0.414 38.777 38.460 -0.163 0.000 1.304 372 Y HN 0.600 nan 8.280 nan 0.000 0.455 373 Q N 1.523 121.449 119.800 0.210 0.000 2.289 373 Q HA 0.230 4.591 4.340 0.034 0.000 0.273 373 Q C -0.842 175.234 176.000 0.127 0.000 1.029 373 Q CA 1.398 57.294 55.803 0.154 0.000 0.896 373 Q CB 0.108 28.961 28.738 0.192 0.000 1.182 373 Q HN 0.827 nan 8.270 nan 0.000 0.385 374 D N 1.456 121.862 120.400 0.010 0.000 2.765 374 D HA -0.219 4.441 4.640 0.034 0.000 0.189 374 D C -0.916 175.328 176.300 -0.093 0.000 0.939 374 D CA 0.643 54.649 54.000 0.011 0.000 0.998 374 D CB -1.503 39.367 40.800 0.116 0.000 1.044 374 D HN 0.588 nan 8.370 nan 0.000 0.457 375 Y N 1.858 121.825 120.300 -0.554 0.000 2.411 375 Y HA 0.410 4.981 4.550 0.036 0.000 0.333 375 Y C 0.311 176.009 175.900 -0.337 0.000 1.186 375 Y CA 0.040 57.717 58.100 -0.705 0.000 1.381 375 Y CB 0.823 38.506 38.460 -1.295 0.000 1.273 375 Y HN -0.201 nan 8.280 nan 0.000 0.546 376 S N 4.499 119.698 115.700 -0.836 0.000 2.457 376 S HA 0.475 4.966 4.470 0.034 0.000 0.289 376 S C -1.098 172.963 174.600 -0.898 0.000 1.163 376 S CA -0.787 57.026 58.200 -0.645 0.000 1.078 376 S CB 0.705 63.705 63.200 -0.334 0.000 0.987 376 S HN 0.484 nan 8.310 nan 0.000 0.482 377 V N 6.529 126.142 119.914 -0.502 0.000 2.348 377 V HA 0.306 4.447 4.120 0.034 0.000 0.270 377 V C -2.196 173.737 176.094 -0.269 0.000 1.037 377 V CA -1.893 60.199 62.300 -0.348 0.000 0.872 377 V CB 0.919 32.638 31.823 -0.173 0.000 1.002 377 V HN 0.638 nan 8.190 nan 0.000 0.464 378 P HA 0.261 nan 4.420 nan 0.000 0.231 378 P C 0.715 177.479 177.300 -0.894 0.000 1.811 378 P CA -0.169 62.499 63.100 -0.720 0.000 1.051 378 P CB 0.720 32.173 31.700 -0.410 0.000 1.951 379 A N 1.821 124.316 122.820 -0.542 0.000 2.121 379 A HA -0.195 4.145 4.320 0.034 0.000 0.218 379 A C 1.521 178.995 177.584 -0.184 0.000 1.154 379 A CA 0.961 52.846 52.037 -0.253 0.000 0.679 379 A CB -1.345 17.601 19.000 -0.091 0.000 0.795 379 A HN 0.443 nan 8.150 nan 0.000 0.458 380 Y N -3.242 117.114 120.300 0.092 0.000 2.421 380 Y HA -0.087 4.484 4.550 0.034 0.000 0.292 380 Y C 2.012 178.010 175.900 0.162 0.000 1.136 380 Y CA 0.989 59.150 58.100 0.102 0.000 1.255 380 Y CB -0.863 37.651 38.460 0.090 0.000 0.991 380 Y HN 0.423 nan 8.280 nan 0.000 0.552 381 Y N 0.990 121.220 120.300 -0.117 0.000 2.558 381 Y HA 0.229 4.798 4.550 0.032 0.000 0.273 381 Y C -0.587 175.320 175.900 0.011 0.000 1.100 381 Y CA 0.090 58.218 58.100 0.047 0.000 1.276 381 Y CB 0.956 39.467 38.460 0.085 0.000 1.196 381 Y HN 0.152 nan 8.280 nan 0.000 0.527 382 D N 0.665 120.898 120.400 -0.279 0.000 2.614 382 D HA 0.210 4.871 4.640 0.034 0.000 0.203 382 D C -1.201 175.035 176.300 -0.107 0.000 1.312 382 D CA -0.277 53.566 54.000 -0.263 0.000 0.889 382 D CB 1.086 41.665 40.800 -0.368 0.000 1.615 382 D HN 0.177 nan 8.370 nan 0.000 0.567 386 G N 1.385 110.260 108.800 0.124 0.000 2.356 386 G HA2 0.460 4.440 3.960 0.034 0.000 0.294 386 G HA3 0.460 4.440 3.960 0.034 0.000 0.294 386 G C -2.036 172.927 174.900 0.105 0.000 1.423 386 G CA -0.701 44.483 45.100 0.140 0.000 0.806 386 G HN -0.102 nan 8.290 nan 0.000 0.527 387 K N -0.089 120.366 120.400 0.092 0.000 2.235 387 K HA 0.558 4.898 4.320 0.034 0.000 0.266 387 K C -1.082 175.537 176.600 0.032 0.000 0.980 387 K CA -0.753 55.562 56.287 0.047 0.000 0.849 387 K CB 2.412 34.938 32.500 0.042 0.000 1.098 387 K HN 0.281 nan 8.250 nan 0.000 0.445 388 L N 4.406 125.625 121.223 -0.007 0.000 2.265 388 L HA 0.344 4.704 4.340 0.034 0.000 0.289 388 L C -1.230 175.635 176.870 -0.008 0.000 1.033 388 L CA -0.430 54.406 54.840 -0.007 0.000 0.814 388 L CB 1.327 43.367 42.059 -0.031 0.000 1.203 388 L HN 0.337 nan 8.230 nan 0.000 0.423 389 V N 5.964 125.888 119.914 0.018 0.000 2.487 389 V HA 0.704 4.844 4.120 0.034 0.000 0.298 389 V C -0.203 175.930 176.094 0.066 0.000 1.028 389 V CA -0.667 61.654 62.300 0.035 0.000 0.860 389 V CB 1.656 33.495 31.823 0.026 0.000 0.991 389 V HN 0.642 nan 8.190 nan 0.000 0.427 390 V N 1.262 121.231 119.914 0.091 0.000 3.046 390 V HA 0.869 5.010 4.120 0.034 0.000 0.316 390 V C -1.353 174.868 176.094 0.212 0.000 1.104 390 V CA -0.831 61.548 62.300 0.132 0.000 1.006 390 V CB 2.219 34.097 31.823 0.091 0.000 1.058 390 V HN 0.984 nan 8.190 nan 0.000 0.440 391 W N 2.218 123.541 121.300 0.039 0.000 2.936 391 W HA 0.877 5.558 4.660 0.035 0.000 0.338 391 W C -0.558 175.993 176.519 0.053 0.000 1.121 391 W CA 0.202 57.577 57.345 0.050 0.000 1.209 391 W CB 1.991 31.468 29.460 0.029 0.000 1.420 391 W HN 1.141 nan 8.180 nan 0.000 0.516 392 A N 3.175 125.434 122.820 -0.936 0.000 2.557 392 A HA 0.468 4.809 4.320 0.034 0.000 0.292 392 A C -0.158 176.579 177.584 -1.412 0.000 1.139 392 A CA -0.502 50.958 52.037 -0.962 0.000 0.665 392 A CB 1.363 20.147 19.000 -0.360 0.000 1.285 392 A HN 0.581 nan 8.150 nan 0.000 0.433 393 E N 0.318 120.053 120.200 -0.775 0.000 2.208 393 E HA 0.101 4.471 4.350 0.034 0.000 0.193 393 E C -0.076 176.341 176.600 -0.306 0.000 0.988 393 E CA 1.800 57.910 56.400 -0.483 0.000 0.828 393 E CB -0.015 29.579 29.700 -0.177 0.000 0.763 393 E HN 0.729 nan 8.360 nan 0.000 0.478 394 D N -2.928 117.304 120.400 -0.280 0.000 2.677 394 D HA 0.197 4.857 4.640 0.034 0.000 0.298 394 D C 0.430 176.554 176.300 -0.294 0.000 1.250 394 D CA -0.831 53.047 54.000 -0.204 0.000 0.888 394 D CB 0.467 41.179 40.800 -0.147 0.000 1.397 394 D HN -0.166 nan 8.370 nan 0.000 0.461 395 R N -0.462 119.773 120.500 -0.443 0.000 2.083 395 R HA -0.114 4.246 4.340 0.034 0.000 0.237 395 R C 1.184 177.250 176.300 -0.390 0.000 1.137 395 R CA 1.523 57.154 56.100 -0.782 0.000 0.951 395 R CB -0.326 29.485 30.300 -0.814 0.000 0.851 395 R HN 0.420 nan 8.270 nan 0.000 0.434 396 N N 0.712 119.259 118.700 -0.254 0.000 2.223 396 N HA -0.148 4.612 4.740 0.034 0.000 0.185 396 N C 1.405 176.840 175.510 -0.125 0.000 1.016 396 N CA 1.309 54.265 53.050 -0.157 0.000 0.863 396 N CB -0.051 38.366 38.487 -0.118 0.000 0.983 396 N HN 0.300 nan 8.380 nan 0.000 0.429 397 K N 0.462 120.775 120.400 -0.144 0.000 2.155 397 K HA 0.109 4.449 4.320 0.034 0.000 0.203 397 K C 1.975 178.510 176.600 -0.107 0.000 1.052 397 K CA 0.894 57.111 56.287 -0.116 0.000 0.948 397 K CB 0.011 32.432 32.500 -0.132 0.000 0.728 397 K HN 0.098 nan 8.250 nan 0.000 0.448 398 A N 1.191 123.927 122.820 -0.140 0.000 1.930 398 A HA -0.096 4.245 4.320 0.034 0.000 0.217 398 A C 2.043 179.617 177.584 -0.017 0.000 1.175 398 A CA 1.087 53.080 52.037 -0.074 0.000 0.627 398 A CB -0.431 18.551 19.000 -0.029 0.000 0.815 398 A HN 0.143 nan 8.150 nan 0.000 0.443 399 I N -0.266 120.286 120.570 -0.029 0.000 2.202 399 I HA -0.242 3.948 4.170 0.034 0.000 0.242 399 I C 2.929 179.051 176.117 0.009 0.000 1.091 399 I CA 1.033 62.350 61.300 0.028 0.000 1.368 399 I CB -0.275 37.750 38.000 0.042 0.000 1.058 399 I HN 0.334 nan 8.210 nan 0.000 0.410 400 A N 0.459 123.269 122.820 -0.016 0.000 2.019 400 A HA -0.184 4.156 4.320 0.034 0.000 0.219 400 A C 1.662 179.241 177.584 -0.008 0.000 1.164 400 A CA 1.029 53.058 52.037 -0.014 0.000 0.644 400 A CB -0.383 18.603 19.000 -0.023 0.000 0.805 400 A HN 0.335 nan 8.150 nan 0.000 0.449 404 V N 2.349 122.259 119.914 -0.006 0.000 2.358 404 V HA -0.169 3.971 4.120 0.034 0.000 0.246 404 V C 2.426 178.516 176.094 -0.006 0.000 1.047 404 V CA 2.478 64.775 62.300 -0.006 0.000 1.035 404 V CB -0.541 31.281 31.823 -0.002 0.000 0.658 404 V HN 0.450 nan 8.190 nan 0.000 0.452 405 A N -0.145 122.673 122.820 -0.003 0.000 1.902 405 A HA -0.167 4.174 4.320 0.034 0.000 0.217 405 A C 2.221 179.797 177.584 -0.013 0.000 1.181 405 A CA 1.828 53.862 52.037 -0.005 0.000 0.623 405 A CB -0.560 18.442 19.000 0.003 0.000 0.818 405 A HN 0.489 nan 8.150 nan 0.000 0.443 406 L N -0.551 120.665 121.223 -0.012 0.000 2.046 406 L HA -0.196 4.164 4.340 0.034 0.000 0.208 406 L C 2.092 178.955 176.870 -0.011 0.000 1.077 406 L CA 1.434 56.268 54.840 -0.010 0.000 0.747 406 L CB -0.618 41.438 42.059 -0.004 0.000 0.896 406 L HN 0.293 nan 8.230 nan 0.000 0.432 407 D N 0.076 120.468 120.400 -0.013 0.000 2.221 407 D HA -0.191 4.470 4.640 0.034 0.000 0.204 407 D C 1.899 178.187 176.300 -0.021 0.000 0.982 407 D CA 1.224 55.215 54.000 -0.015 0.000 0.857 407 D CB 0.040 40.832 40.800 -0.014 0.000 0.934 407 D HN 0.482 nan 8.370 nan 0.000 0.475 408 E N -0.442 119.743 120.200 -0.025 0.000 2.447 408 E HA 0.008 4.379 4.350 0.034 0.000 0.195 408 E C 0.417 176.982 176.600 -0.058 0.000 1.028 408 E CA -0.396 55.983 56.400 -0.036 0.000 0.876 408 E CB 0.426 30.107 29.700 -0.031 0.000 0.885 408 E HN 0.054 nan 8.360 nan 0.000 0.500 409 L N 2.274 123.463 121.223 -0.056 0.000 2.530 409 L HA 0.105 4.466 4.340 0.034 0.000 0.273 409 L C -0.882 175.942 176.870 -0.077 0.000 1.141 409 L CA 0.580 55.370 54.840 -0.083 0.000 0.905 409 L CB 0.017 42.049 42.059 -0.045 0.000 1.202 409 L HN -0.044 nan 8.230 nan 0.000 0.473 410 L N 7.362 128.514 121.223 -0.118 0.000 2.316 410 L HA 0.541 4.901 4.340 0.034 0.000 0.280 410 L C -0.468 176.363 176.870 -0.064 0.000 1.006 410 L CA -0.249 54.547 54.840 -0.073 0.000 0.836 410 L CB 1.252 43.274 42.059 -0.062 0.000 1.221 410 L HN 0.546 nan 8.230 nan 0.000 0.418 411 I N 1.855 122.424 120.570 -0.001 0.000 2.545 411 I HA 0.476 4.666 4.170 0.034 0.000 0.292 411 I C -0.415 175.730 176.117 0.046 0.000 1.040 411 I CA -0.143 61.195 61.300 0.063 0.000 1.068 411 I CB 2.437 40.502 38.000 0.108 0.000 1.251 411 I HN 0.520 nan 8.210 nan 0.000 0.424 412 S N 2.434 118.167 115.700 0.054 0.000 2.570 412 S HA 0.784 5.275 4.470 0.034 0.000 0.286 412 S C 0.477 175.093 174.600 0.027 0.000 1.099 412 S CA 0.146 58.365 58.200 0.032 0.000 0.913 412 S CB 2.002 65.216 63.200 0.025 0.000 1.085 412 S HN 1.083 nan 8.310 nan 0.000 0.480 413 G N 0.815 109.623 108.800 0.014 0.000 2.238 413 G HA2 -0.160 3.821 3.960 0.034 0.000 0.217 413 G HA3 -0.160 3.821 3.960 0.034 0.000 0.217 413 G C -0.131 174.768 174.900 -0.002 0.000 0.996 413 G CA 0.120 45.223 45.100 0.004 0.000 0.632 413 G HN 1.097 nan 8.290 nan 0.000 0.503 414 I N -2.790 117.781 120.570 0.002 0.000 3.006 414 I HA 0.742 4.932 4.170 0.034 0.000 0.306 414 I C -0.407 175.709 176.117 -0.003 0.000 1.250 414 I CA -1.585 59.712 61.300 -0.004 0.000 0.996 414 I CB 1.661 39.654 38.000 -0.012 0.000 1.261 414 I HN -0.094 nan 8.210 nan 0.000 0.442 415 K N 1.885 122.277 120.400 -0.013 0.000 2.185 415 K HA 0.573 4.913 4.320 0.034 0.000 0.271 415 K C -0.122 176.463 176.600 -0.026 0.000 1.013 415 K CA -0.328 55.945 56.287 -0.024 0.000 0.943 415 K CB 1.440 33.916 32.500 -0.040 0.000 0.998 415 K HN 0.872 nan 8.250 nan 0.000 0.468 416 T N -2.933 111.605 114.554 -0.027 0.000 2.864 416 T HA 0.199 4.570 4.350 0.034 0.000 0.289 416 T C 0.847 175.516 174.700 -0.052 0.000 1.082 416 T CA -0.800 61.289 62.100 -0.019 0.000 1.009 416 T CB 1.389 70.277 68.868 0.032 0.000 1.234 416 T HN 0.573 nan 8.240 nan 0.000 0.526 417 T N -2.032 112.508 114.554 -0.023 0.000 3.169 417 T HA 0.177 4.548 4.350 0.034 0.000 0.250 417 T C 1.507 176.293 174.700 0.144 0.000 1.111 417 T CA 0.025 62.103 62.100 -0.037 0.000 1.010 417 T CB -0.265 68.574 68.868 -0.048 0.000 0.984 417 T HN 0.733 nan 8.240 nan 0.000 0.537 418 K N 1.610 122.087 120.400 0.129 0.000 2.059 418 K HA -0.250 4.091 4.320 0.034 0.000 0.212 418 K C 1.357 178.011 176.600 0.091 0.000 1.050 418 K CA 2.224 58.592 56.287 0.134 0.000 0.927 418 K CB -0.301 32.238 32.500 0.065 0.000 0.714 418 K HN 0.237 nan 8.250 nan 0.000 0.447 419 D N -0.142 120.280 120.400 0.038 0.000 2.178 419 D HA -0.144 4.517 4.640 0.034 0.000 0.202 419 D C 1.632 177.923 176.300 -0.014 0.000 0.974 419 D CA 0.761 54.764 54.000 0.004 0.000 0.841 419 D CB -0.322 40.474 40.800 -0.007 0.000 0.953 419 D HN 0.257 nan 8.370 nan 0.000 0.478 420 F N 1.845 121.708 119.950 -0.146 0.000 2.065 420 F HA -0.272 4.276 4.527 0.034 0.000 0.298 420 F C 2.388 178.059 175.800 -0.216 0.000 1.112 420 F CA 1.735 59.618 58.000 -0.195 0.000 1.212 420 F CB -0.317 38.515 39.000 -0.280 0.000 0.975 420 F HN 0.047 nan 8.300 nan 0.000 0.476 421 H N 0.445 119.407 119.070 -0.180 0.000 2.321 421 H HA -0.115 4.461 4.556 0.035 0.000 0.300 421 H C 2.591 177.736 175.328 -0.305 0.000 1.087 421 H CA 1.964 57.837 56.048 -0.292 0.000 1.319 421 H CB -0.829 28.901 29.762 -0.054 0.000 1.379 421 H HN 0.345 nan 8.280 nan 0.000 0.501 422 L N 1.075 122.258 121.223 -0.067 0.000 2.043 422 L HA -0.153 4.208 4.340 0.034 0.000 0.212 422 L C 1.712 178.490 176.870 -0.153 0.000 1.075 422 L CA 0.947 55.734 54.840 -0.088 0.000 0.752 422 L CB -0.278 41.753 42.059 -0.047 0.000 0.891 422 L HN 0.231 nan 8.230 nan 0.000 0.432 427 N N 3.817 122.492 118.700 -0.042 0.000 2.411 427 N HA 0.081 4.841 4.740 0.034 0.000 0.259 427 N C -1.412 174.119 175.510 0.036 0.000 1.103 427 N CA -1.427 51.611 53.050 -0.020 0.000 0.954 427 N CB 1.417 39.856 38.487 -0.080 0.000 1.085 427 N HN -0.156 nan 8.380 nan 0.000 0.485 428 P HA -0.136 nan 4.420 nan 0.000 0.216 428 P C 0.406 177.731 177.300 0.041 0.000 1.150 428 P CA 1.163 64.284 63.100 0.036 0.000 0.837 428 P CB 0.455 32.177 31.700 0.037 0.000 0.786 429 D N -0.845 119.584 120.400 0.049 0.000 2.149 429 D HA -0.166 4.495 4.640 0.034 0.000 0.198 429 D C 1.841 178.164 176.300 0.038 0.000 0.990 429 D CA 0.899 54.925 54.000 0.043 0.000 0.839 429 D CB -0.917 39.906 40.800 0.038 0.000 0.948 429 D HN 0.169 nan 8.370 nan 0.000 0.460 430 F N 1.399 121.229 119.950 -0.200 0.000 2.113 430 F HA -0.062 4.485 4.527 0.034 0.000 0.297 430 F C 2.254 178.030 175.800 -0.040 0.000 1.103 430 F CA 0.845 58.704 58.000 -0.236 0.000 1.248 430 F CB -0.282 38.492 39.000 -0.377 0.000 0.999 430 F HN -0.176 nan 8.300 nan 0.000 0.475 431 I N 0.532 121.086 120.570 -0.027 0.000 2.208 431 I HA -0.347 3.843 4.170 0.034 0.000 0.245 431 I C 1.457 177.498 176.117 -0.127 0.000 1.097 431 I CA 1.393 62.635 61.300 -0.097 0.000 1.363 431 I CB -0.548 37.445 38.000 -0.012 0.000 1.051 431 I HN 0.166 nan 8.210 nan 0.000 0.413 432 N N 0.759 119.421 118.700 -0.063 0.000 2.461 432 N HA -0.087 4.674 4.740 0.034 0.000 0.188 432 N C 0.430 175.903 175.510 -0.061 0.000 1.134 432 N CA 0.371 53.391 53.050 -0.050 0.000 0.878 432 N CB -0.319 38.161 38.487 -0.012 0.000 0.972 432 N HN 0.250 nan 8.380 nan 0.000 0.456 433 N N 0.505 119.168 118.700 -0.061 0.000 2.776 433 N HA -0.197 4.564 4.740 0.034 0.000 0.250 433 N C -1.446 173.974 175.510 -0.150 0.000 1.112 433 N CA 0.391 53.381 53.050 -0.100 0.000 0.733 433 N CB -2.071 36.316 38.487 -0.167 0.000 1.097 433 N HN 0.399 nan 8.380 nan 0.000 0.558 434 N N 0.913 119.615 118.700 0.002 0.000 2.949 434 N HA 0.377 5.138 4.740 0.034 0.000 0.243 434 N C -0.676 174.905 175.510 0.118 0.000 1.113 434 N CA -0.395 52.664 53.050 0.016 0.000 0.980 434 N CB 0.243 38.773 38.487 0.071 0.000 1.256 434 N HN 0.474 nan 8.380 nan 0.000 0.508 435 Y N -1.044 119.232 120.300 -0.041 0.000 2.853 435 Y HA 0.672 5.242 4.550 0.034 0.000 0.326 435 Y C -1.489 174.459 175.900 0.080 0.000 1.384 435 Y CA -1.406 56.684 58.100 -0.017 0.000 1.077 435 Y CB 1.147 39.375 38.460 -0.386 0.000 1.395 435 Y HN 0.218 nan 8.280 nan 0.000 0.451 436 D N -3.158 117.431 120.400 0.314 0.000 2.792 436 D HA 0.223 4.883 4.640 0.034 0.000 0.335 436 D C 0.250 176.734 176.300 0.306 0.000 1.353 436 D CA -0.298 53.823 54.000 0.202 0.000 0.839 436 D CB 0.820 41.699 40.800 0.132 0.000 1.396 436 D HN 0.708 nan 8.370 nan 0.000 0.479 437 T N -2.559 112.135 114.554 0.233 0.000 2.946 437 T HA -0.138 4.232 4.350 0.034 0.000 0.271 437 T C 0.660 175.490 174.700 0.218 0.000 1.104 437 T CA 1.514 63.753 62.100 0.232 0.000 1.114 437 T CB -0.797 68.208 68.868 0.228 0.000 0.867 437 T HN 0.485 nan 8.240 nan 0.000 0.513 438 N N -0.853 117.983 118.700 0.227 0.000 2.205 438 N HA 0.237 4.998 4.740 0.034 0.000 0.201 438 N C 0.859 176.503 175.510 0.224 0.000 1.128 438 N CA -0.327 52.836 53.050 0.189 0.000 0.867 438 N CB -0.002 38.587 38.487 0.170 0.000 0.996 438 N HN 0.344 nan 8.380 nan 0.000 0.503 439 Y N 1.895 122.308 120.300 0.188 0.000 2.114 439 Y HA -0.206 4.364 4.550 0.034 0.000 0.282 439 Y C 1.721 177.769 175.900 0.248 0.000 1.165 439 Y CA 1.612 59.856 58.100 0.241 0.000 1.148 439 Y CB -0.133 38.470 38.460 0.238 0.000 0.972 439 Y HN 0.027 nan 8.280 nan 0.000 0.504 440 L N -0.410 121.003 121.223 0.317 0.000 2.131 440 L HA -0.207 4.153 4.340 0.034 0.000 0.210 440 L C 2.733 179.644 176.870 0.068 0.000 1.092 440 L CA 1.004 55.957 54.840 0.188 0.000 0.759 440 L CB -0.933 41.215 42.059 0.147 0.000 0.903 440 L HN 0.355 nan 8.230 nan 0.000 0.435 441 A N 1.088 123.932 122.820 0.040 0.000 1.969 441 A HA -0.157 4.183 4.320 0.034 0.000 0.218 441 A C 2.115 179.679 177.584 -0.033 0.000 1.169 441 A CA 1.202 53.233 52.037 -0.009 0.000 0.635 441 A CB -0.405 18.587 19.000 -0.013 0.000 0.810 441 A HN 0.564 nan 8.150 nan 0.000 0.445 442 R N -1.089 119.381 120.500 -0.051 0.000 2.426 442 R HA 0.345 4.705 4.340 0.034 0.000 0.263 442 R C -0.470 175.571 176.300 -0.431 0.000 0.961 442 R CA -0.154 55.839 56.100 -0.179 0.000 1.086 442 R CB -0.310 29.892 30.300 -0.163 0.000 1.186 442 R HN 0.551 nan 8.270 nan 0.000 0.537 443 H N 0.000 118.963 119.070 -0.178 0.000 2.539 443 H HA 0.000 4.577 4.556 0.034 0.000 0.296 443 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 443 H CB 0.000 29.583 29.762 -0.298 0.000 1.292 443 H HN 0.000 nan 8.280 nan 0.000 0.496