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 3f4v_1_B DATA FIRST_RESID 5 DATA SEQUENCE NWLGGLSRAA FPKRFVFGTV TSAYQVEGMA ASGGRGPSIW DAFAHTPGNV DATA SEQUENCE AGNQNGDVAT DQYHRYKEDV NLMKSLNFDA YRFSISWSRI FPDGEGRVNQ DATA SEQUENCE EGVAYYNNLI NYLLQKGITP YVNLYHYDLP LALEKKYGGW LNAKMADLFT DATA SEQUENCE EYADFCFKTF GNRVKHWFTF NQPRIVALLG YDQGTNPPKR CTKCAAGGNS DATA SEQUENCE ATEPYIVAHN FLLSHAAAVA RYRTKYQAAQ QGKVGIVLDF NWYEALSNST DATA SEQUENCE EDQAAAQRAR DFHIGWYLDP LINGHYPQIM QDLVKDRLPK FTPEQARLVK DATA SEQUENCE GSADYIGINQ YTASYMKGQQ LMQQTPTSYS ADWQVTYVFA KNGKPIGPQA DATA SEQUENCE NSNWLYIVPW GMYGCVNYIK QKYGNPTVVI TENGMDQPAN LSRDQYLRDT DATA SEQUENCE TRVHFYRSYL TQLKKAIDEG ANVAGYFAWS LLDNFEWLSG YTSKFGIVYV DATA SEQUENCE DFNTLERHPK ASAYWFRDML KH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.680 175.510 0.283 0.000 1.280 5 N CA 0.000 53.150 53.050 0.167 0.000 0.885 5 N CB 0.000 38.568 38.487 0.135 0.000 1.341 6 W N 3.669 125.019 121.300 0.083 0.000 2.699 6 W HA 0.173 4.911 4.660 0.129 0.000 0.249 6 W C 0.398 177.119 176.519 0.336 0.000 1.280 6 W CA 0.356 57.809 57.345 0.182 0.000 1.345 6 W CB -1.026 28.553 29.460 0.199 0.000 1.128 6 W HN 0.469 nan 8.180 nan 0.000 0.642 7 L N 1.666 122.993 121.223 0.173 0.000 2.492 7 L HA 0.222 4.640 4.340 0.130 0.000 0.223 7 L C 1.916 178.859 176.870 0.121 0.000 1.132 7 L CA 0.817 55.623 54.840 -0.056 0.000 0.850 7 L CB -1.266 40.628 42.059 -0.275 0.000 0.966 7 L HN 0.181 nan 8.230 nan 0.000 0.454 8 G N 0.618 109.506 108.800 0.148 0.000 2.305 8 G HA2 -0.233 3.805 3.960 0.130 0.000 0.287 8 G HA3 -0.233 3.805 3.960 0.130 0.000 0.287 8 G C 1.017 175.953 174.900 0.060 0.000 1.036 8 G CA 0.507 45.676 45.100 0.114 0.000 0.887 8 G HN 0.682 nan 8.290 nan 0.000 0.505 9 G N -2.069 106.748 108.800 0.028 0.000 2.184 9 G HA2 -0.246 3.792 3.960 0.130 0.000 0.264 9 G HA3 -0.246 3.792 3.960 0.130 0.000 0.264 9 G C 0.474 175.355 174.900 -0.032 0.000 0.975 9 G CA 0.593 45.688 45.100 -0.007 0.000 0.642 9 G HN 1.334 nan 8.290 nan 0.000 0.536 10 L N 1.173 122.379 121.223 -0.028 0.000 2.350 10 L HA 0.672 5.090 4.340 0.130 0.000 0.275 10 L C 0.859 177.657 176.870 -0.119 0.000 1.099 10 L CA 0.303 55.127 54.840 -0.027 0.000 0.808 10 L CB 1.567 43.662 42.059 0.060 0.000 1.149 10 L HN 0.620 nan 8.230 nan 0.000 0.442 11 S N 1.384 117.056 115.700 -0.046 0.000 2.655 11 S HA 0.347 4.895 4.470 0.130 0.000 0.266 11 S C 0.269 174.894 174.600 0.042 0.000 1.149 11 S CA -1.034 57.102 58.200 -0.107 0.000 0.818 11 S CB 1.391 64.532 63.200 -0.098 0.000 1.130 11 S HN 0.568 nan 8.310 nan 0.000 0.476 12 R N 0.159 120.643 120.500 -0.026 0.000 2.120 12 R HA -0.008 4.410 4.340 0.130 0.000 0.234 12 R C 2.396 178.798 176.300 0.171 0.000 1.123 12 R CA 1.474 57.645 56.100 0.119 0.000 0.975 12 R CB -0.844 29.472 30.300 0.027 0.000 0.866 12 R HN 0.764 nan 8.270 nan 0.000 0.446 13 A N 0.890 123.754 122.820 0.073 0.000 2.070 13 A HA -0.075 4.323 4.320 0.130 0.000 0.220 13 A C 2.144 179.738 177.584 0.017 0.000 1.159 13 A CA 1.563 53.628 52.037 0.046 0.000 0.656 13 A CB -0.325 18.680 19.000 0.009 0.000 0.800 13 A HN 0.381 nan 8.150 nan 0.000 0.453 14 A N -1.872 120.949 122.820 0.002 0.000 2.208 14 A HA 0.469 4.867 4.320 0.130 0.000 0.209 14 A C 0.346 177.646 177.584 -0.474 0.000 1.161 14 A CA 0.155 52.072 52.037 -0.200 0.000 0.782 14 A CB -0.245 18.605 19.000 -0.250 0.000 0.816 14 A HN 0.341 nan 8.150 nan 0.000 0.477 15 F N -1.118 118.789 119.950 -0.071 0.000 2.598 15 F HA 0.528 5.135 4.527 0.132 0.000 0.327 15 F C -2.305 173.453 175.800 -0.070 0.000 1.057 15 F CA -2.687 55.202 58.000 -0.187 0.000 0.957 15 F CB 0.920 39.709 39.000 -0.352 0.000 1.278 15 F HN -0.201 nan 8.300 nan 0.000 0.484 16 P HA 0.043 nan 4.420 nan 0.000 0.269 16 P C -1.154 176.285 177.300 0.231 0.000 1.217 16 P CA -0.358 62.844 63.100 0.170 0.000 0.783 16 P CB 0.401 32.231 31.700 0.216 0.000 0.898 17 K N 2.939 123.442 120.400 0.172 0.000 2.448 17 K HA 0.087 4.485 4.320 0.130 0.000 0.278 17 K C 0.783 177.496 176.600 0.189 0.000 1.009 17 K CA 0.400 56.785 56.287 0.164 0.000 0.995 17 K CB -0.057 32.513 32.500 0.117 0.000 0.917 17 K HN 0.313 nan 8.250 nan 0.000 0.481 18 R N 0.271 120.884 120.500 0.189 0.000 3.954 18 R HA -0.214 4.204 4.340 0.130 0.000 0.422 18 R C -0.174 176.230 176.300 0.174 0.000 1.091 18 R CA 0.451 56.650 56.100 0.165 0.000 1.168 18 R CB -2.908 27.469 30.300 0.129 0.000 1.752 18 R HN 0.625 nan 8.270 nan 0.000 0.547 19 F N 1.347 121.337 119.950 0.068 0.000 2.608 19 F HA 0.132 4.737 4.527 0.130 0.000 0.380 19 F C 0.830 176.560 175.800 -0.116 0.000 1.083 19 F CA 0.160 58.142 58.000 -0.030 0.000 1.266 19 F CB 0.667 39.651 39.000 -0.028 0.000 1.076 19 F HN -0.171 nan 8.300 nan 0.000 0.574 20 V N 7.544 127.037 119.914 -0.702 0.000 2.407 20 V HA 0.225 4.423 4.120 0.130 0.000 0.278 20 V C -0.408 175.200 176.094 -0.810 0.000 1.037 20 V CA -0.468 61.512 62.300 -0.533 0.000 0.900 20 V CB 0.818 32.362 31.823 -0.465 0.000 0.983 20 V HN 0.503 nan 8.190 nan 0.000 0.459 21 F N 2.911 122.665 119.950 -0.325 0.000 2.458 21 F HA 0.814 5.417 4.527 0.127 0.000 0.336 21 F C 0.733 176.306 175.800 -0.379 0.000 1.114 21 F CA -0.180 57.654 58.000 -0.276 0.000 0.987 21 F CB 2.145 41.124 39.000 -0.035 0.000 1.130 21 F HN 0.618 nan 8.300 nan 0.000 0.458 22 G N 0.549 108.986 108.800 -0.604 0.000 2.766 22 G HA2 0.659 4.697 3.960 0.130 0.000 0.288 22 G HA3 0.659 4.697 3.960 0.130 0.000 0.288 22 G C -1.190 173.319 174.900 -0.651 0.000 1.408 22 G CA -0.749 43.931 45.100 -0.701 0.000 0.852 22 G HN 0.620 nan 8.290 nan 0.000 0.487 23 T N -3.072 111.174 114.554 -0.513 0.000 2.926 23 T HA 0.785 5.213 4.350 0.130 0.000 0.289 23 T C -0.929 173.801 174.700 0.050 0.000 1.054 23 T CA -0.777 61.077 62.100 -0.410 0.000 1.015 23 T CB 1.810 70.267 68.868 -0.684 0.000 1.167 23 T HN 0.850 nan 8.240 nan 0.000 0.526 24 V N 1.314 121.200 119.914 -0.047 0.000 2.841 24 V HA 0.825 5.023 4.120 0.130 0.000 0.310 24 V C 0.192 176.127 176.094 -0.264 0.000 1.090 24 V CA -0.641 61.635 62.300 -0.040 0.000 0.930 24 V CB 1.786 33.709 31.823 0.165 0.000 1.014 24 V HN 1.431 nan 8.190 nan 0.000 0.425 25 T N -0.320 114.126 114.554 -0.180 0.000 2.804 25 T HA 0.870 5.298 4.350 0.130 0.000 0.290 25 T C -0.371 174.349 174.700 0.034 0.000 1.099 25 T CA -0.288 61.685 62.100 -0.212 0.000 1.011 25 T CB 2.016 70.851 68.868 -0.055 0.000 1.291 25 T HN 1.173 nan 8.240 nan 0.000 0.523 26 S N -0.759 114.954 115.700 0.021 0.000 2.595 26 S HA 0.748 5.296 4.470 0.130 0.000 0.281 26 S C 1.373 175.991 174.600 0.030 0.000 1.117 26 S CA -0.357 57.767 58.200 -0.128 0.000 0.873 26 S CB 1.300 64.002 63.200 -0.829 0.000 1.108 26 S HN 1.364 nan 8.310 nan 0.000 0.477 27 A N 1.209 124.115 122.820 0.143 0.000 1.851 27 A HA -0.048 4.350 4.320 0.130 0.000 0.216 27 A C 1.873 179.572 177.584 0.193 0.000 1.195 27 A CA 1.920 54.111 52.037 0.257 0.000 0.622 27 A CB -1.630 17.593 19.000 0.371 0.000 0.831 27 A HN 1.105 nan 8.150 nan 0.000 0.444 28 Y N 0.647 121.005 120.300 0.097 0.000 2.293 28 Y HA -0.167 4.539 4.550 0.260 0.000 0.291 28 Y C 2.486 178.328 175.900 -0.096 0.000 1.137 28 Y CA 2.038 60.163 58.100 0.041 0.000 1.202 28 Y CB -0.232 38.316 38.460 0.147 0.000 0.990 28 Y HN 0.469 nan 8.280 nan 0.000 0.537 29 Q N -1.147 118.561 119.800 -0.154 0.000 2.230 29 Q HA -0.062 4.356 4.340 0.130 0.000 0.202 29 Q C 1.925 177.870 176.000 -0.091 0.000 0.963 29 Q CA 1.734 57.407 55.803 -0.217 0.000 0.866 29 Q CB 0.164 28.756 28.738 -0.244 0.000 0.931 29 Q HN 0.547 nan 8.270 nan 0.000 0.452 30 V N -4.603 115.283 119.914 -0.046 0.000 3.431 30 V HA 0.126 4.324 4.120 0.130 0.000 0.255 30 V C 1.474 177.577 176.094 0.014 0.000 1.403 30 V CA 0.069 62.377 62.300 0.014 0.000 1.101 30 V CB 0.144 31.990 31.823 0.037 0.000 0.891 30 V HN 0.024 nan 8.190 nan 0.000 0.446 31 E N 1.895 122.100 120.200 0.009 0.000 2.077 31 E HA 0.254 4.682 4.350 0.130 0.000 0.193 31 E C 1.561 178.118 176.600 -0.071 0.000 0.989 31 E CA 1.201 57.608 56.400 0.012 0.000 0.800 31 E CB -0.364 29.363 29.700 0.044 0.000 0.746 31 E HN 0.904 nan 8.360 nan 0.000 0.452 32 G N 1.066 109.786 108.800 -0.134 0.000 2.601 32 G HA2 -0.332 3.706 3.960 0.130 0.000 0.252 32 G HA3 -0.332 3.706 3.960 0.130 0.000 0.252 32 G C 0.207 174.958 174.900 -0.250 0.000 1.294 32 G CA -0.101 44.894 45.100 -0.175 0.000 0.912 32 G HN 0.180 nan 8.290 nan 0.000 0.574 33 M N -1.810 117.611 119.600 -0.297 0.000 2.253 33 M HA -0.265 4.293 4.480 0.130 0.000 0.199 33 M C 1.846 177.980 176.300 -0.276 0.000 0.342 33 M CA 1.498 56.549 55.300 -0.414 0.000 0.417 33 M CB -2.533 29.502 32.600 -0.941 0.000 1.338 33 M HN 2.044 nan 8.290 nan 0.000 0.920 34 A N -0.366 122.379 122.820 -0.126 0.000 1.969 34 A HA 0.259 4.657 4.320 0.130 0.000 0.218 34 A C 1.692 179.282 177.584 0.010 0.000 1.169 34 A CA 1.849 53.889 52.037 0.004 0.000 0.635 34 A CB -0.008 19.064 19.000 0.120 0.000 0.810 34 A HN 0.991 nan 8.150 nan 0.000 0.445 35 A N -0.766 122.037 122.820 -0.028 0.000 2.701 35 A HA 0.640 5.038 4.320 0.130 0.000 0.297 35 A C 0.230 177.777 177.584 -0.062 0.000 1.197 35 A CA 0.073 52.092 52.037 -0.029 0.000 0.963 35 A CB 0.060 19.047 19.000 -0.022 0.000 1.175 35 A HN 0.222 nan 8.150 nan 0.000 0.531 36 S N -1.987 113.641 115.700 -0.119 0.000 2.697 36 S HA 0.660 5.208 4.470 0.130 0.000 0.289 36 S C 0.873 175.351 174.600 -0.202 0.000 1.149 36 S CA 0.034 58.147 58.200 -0.146 0.000 0.850 36 S CB 1.482 64.576 63.200 -0.176 0.000 1.151 36 S HN 1.602 nan 8.310 nan 0.000 0.491 37 G N 0.032 108.740 108.800 -0.153 0.000 2.203 37 G HA2 0.019 4.057 3.960 0.130 0.000 0.263 37 G HA3 0.019 4.057 3.960 0.130 0.000 0.263 37 G C 1.109 175.997 174.900 -0.021 0.000 1.012 37 G CA 0.855 45.895 45.100 -0.101 0.000 0.749 37 G HN 2.103 nan 8.290 nan 0.000 0.512 38 G N -1.184 107.606 108.800 -0.017 0.000 2.179 38 G HA2 -0.282 3.756 3.960 0.130 0.000 0.260 38 G HA3 -0.282 3.756 3.960 0.130 0.000 0.260 38 G C 0.468 175.384 174.900 0.027 0.000 0.977 38 G CA 1.193 46.303 45.100 0.015 0.000 0.641 38 G HN 1.426 nan 8.290 nan 0.000 0.533 39 R N 0.989 121.496 120.500 0.011 0.000 2.489 39 R HA 0.458 4.876 4.340 0.130 0.000 0.287 39 R C 1.096 177.424 176.300 0.047 0.000 1.053 39 R CA 0.558 56.688 56.100 0.049 0.000 1.036 39 R CB 0.018 30.341 30.300 0.037 0.000 0.966 39 R HN 0.354 nan 8.270 nan 0.000 0.432 40 G N 4.517 113.358 108.800 0.068 0.000 2.476 40 G HA2 0.347 4.385 3.960 0.130 0.000 0.286 40 G HA3 0.347 4.385 3.960 0.130 0.000 0.286 40 G C -2.391 172.544 174.900 0.057 0.000 1.177 40 G CA -1.333 43.796 45.100 0.048 0.000 0.870 40 G HN 0.550 nan 8.290 nan 0.000 0.528 41 P HA 0.160 nan 4.420 nan 0.000 0.275 41 P C 0.109 177.435 177.300 0.044 0.000 1.228 41 P CA -0.164 62.964 63.100 0.047 0.000 0.786 41 P CB 1.432 33.142 31.700 0.016 0.000 0.927 42 S N 1.825 117.568 115.700 0.070 0.000 2.713 42 S HA 0.308 4.856 4.470 0.130 0.000 0.283 42 S C 1.645 176.273 174.600 0.046 0.000 1.161 42 S CA -0.763 57.475 58.200 0.063 0.000 0.999 42 S CB 0.312 63.578 63.200 0.109 0.000 1.039 42 S HN 0.505 nan 8.310 nan 0.000 0.548 43 I N -2.700 117.896 120.570 0.043 0.000 2.423 43 I HA -0.025 4.223 4.170 0.130 0.000 0.254 43 I C 1.723 177.802 176.117 -0.064 0.000 1.151 43 I CA 1.072 62.362 61.300 -0.017 0.000 1.421 43 I CB -0.439 37.534 38.000 -0.045 0.000 1.079 43 I HN 0.642 nan 8.210 nan 0.000 0.431 44 W N 2.244 123.494 121.300 -0.084 0.000 2.436 44 W HA -0.074 4.691 4.660 0.175 0.000 0.284 44 W C 1.996 178.458 176.519 -0.095 0.000 1.225 44 W CA 1.531 58.798 57.345 -0.130 0.000 1.271 44 W CB -0.234 29.031 29.460 -0.324 0.000 1.114 44 W HN 0.206 nan 8.180 nan 0.000 0.559 45 D N -0.243 120.203 120.400 0.077 0.000 2.097 45 D HA -0.184 4.534 4.640 0.130 0.000 0.195 45 D C 2.297 178.771 176.300 0.291 0.000 0.989 45 D CA 2.009 56.161 54.000 0.252 0.000 0.827 45 D CB -0.671 40.246 40.800 0.196 0.000 0.966 45 D HN 0.048 nan 8.370 nan 0.000 0.456 46 A N 0.172 123.081 122.820 0.149 0.000 1.902 46 A HA -0.169 4.229 4.320 0.130 0.000 0.217 46 A C 2.038 179.703 177.584 0.136 0.000 1.181 46 A CA 1.090 53.192 52.037 0.108 0.000 0.623 46 A CB -1.046 17.977 19.000 0.039 0.000 0.818 46 A HN 0.314 nan 8.150 nan 0.000 0.443 47 F N 0.902 120.816 119.950 -0.061 0.000 2.075 47 F HA -0.060 4.539 4.527 0.119 0.000 0.297 47 F C 2.500 178.306 175.800 0.010 0.000 1.113 47 F CA 1.576 59.489 58.000 -0.144 0.000 1.218 47 F CB -0.358 38.355 39.000 -0.479 0.000 0.984 47 F HN 0.230 nan 8.300 nan 0.000 0.472 48 A N -1.098 121.935 122.820 0.355 0.000 2.015 48 A HA -0.188 4.210 4.320 0.130 0.000 0.219 48 A C 1.895 179.528 177.584 0.081 0.000 1.163 48 A CA 1.476 53.713 52.037 0.334 0.000 0.646 48 A CB -1.173 18.163 19.000 0.559 0.000 0.806 48 A HN 0.637 nan 8.150 nan 0.000 0.448 49 H N -0.347 118.780 119.070 0.096 0.000 2.547 49 H HA 0.044 4.679 4.556 0.132 0.000 0.266 49 H C -0.150 175.172 175.328 -0.010 0.000 0.988 49 H CA 0.844 56.923 56.048 0.052 0.000 1.147 49 H CB 0.086 29.881 29.762 0.056 0.000 1.365 49 H HN 0.294 nan 8.280 nan 0.000 0.589 50 T N 3.749 118.304 114.554 0.003 0.000 2.749 50 T HA 0.175 4.603 4.350 0.130 0.000 0.295 50 T C -2.318 172.323 174.700 -0.097 0.000 0.936 50 T CA -1.350 60.707 62.100 -0.071 0.000 1.060 50 T CB 1.543 70.312 68.868 -0.164 0.000 0.904 50 T HN 0.090 nan 8.240 nan 0.000 0.500 51 P HA 0.205 nan 4.420 nan 0.000 0.264 51 P C 1.120 178.378 177.300 -0.070 0.000 1.183 51 P CA 0.830 63.905 63.100 -0.042 0.000 0.763 51 P CB 0.337 32.026 31.700 -0.019 0.000 0.807 52 G N 2.949 111.717 108.800 -0.053 0.000 2.241 52 G HA2 -0.299 3.738 3.960 0.130 0.000 0.244 52 G HA3 -0.299 3.738 3.960 0.130 0.000 0.244 52 G C 1.320 176.170 174.900 -0.084 0.000 0.998 52 G CA 0.186 45.255 45.100 -0.052 0.000 0.621 52 G HN 0.466 nan 8.290 nan 0.000 0.519 53 N N 0.013 118.598 118.700 -0.191 0.000 2.216 53 N HA 0.129 4.947 4.740 0.130 0.000 0.183 53 N C 0.846 176.319 175.510 -0.060 0.000 1.017 53 N CA 1.552 54.389 53.050 -0.355 0.000 0.861 53 N CB 0.115 37.964 38.487 -1.063 0.000 0.986 53 N HN 0.465 nan 8.380 nan 0.000 0.428 54 V N 0.487 120.433 119.914 0.052 0.000 2.680 54 V HA 0.581 4.779 4.120 0.130 0.000 0.309 54 V C -0.195 175.977 176.094 0.131 0.000 1.052 54 V CA -1.630 60.795 62.300 0.208 0.000 0.908 54 V CB 1.599 33.653 31.823 0.385 0.000 1.001 54 V HN 0.175 nan 8.190 nan 0.000 0.431 55 A N 2.825 125.712 122.820 0.112 0.000 2.580 55 A HA 0.424 4.822 4.320 0.130 0.000 0.244 55 A C 1.556 179.196 177.584 0.092 0.000 1.045 55 A CA 0.926 53.011 52.037 0.080 0.000 0.761 55 A CB -0.812 18.220 19.000 0.054 0.000 0.962 55 A HN 2.400 nan 8.150 nan 0.000 0.512 56 G N 2.415 111.262 108.800 0.078 0.000 2.166 56 G HA2 -0.291 3.747 3.960 0.130 0.000 0.260 56 G HA3 -0.291 3.747 3.960 0.130 0.000 0.260 56 G C 0.394 175.344 174.900 0.083 0.000 0.986 56 G CA 0.653 45.801 45.100 0.080 0.000 0.683 56 G HN 1.689 nan 8.290 nan 0.000 0.527 57 N N -1.108 117.639 118.700 0.078 0.000 2.721 57 N HA -0.151 4.667 4.740 0.130 0.000 0.249 57 N C 0.585 176.149 175.510 0.090 0.000 1.072 57 N CA 1.858 54.947 53.050 0.065 0.000 0.710 57 N CB -0.546 37.962 38.487 0.034 0.000 0.993 57 N HN 0.760 nan 8.380 nan 0.000 0.547 58 Q N 0.359 120.264 119.800 0.174 0.000 2.256 58 Q HA 0.529 4.947 4.340 0.130 0.000 0.232 58 Q C 0.908 177.090 176.000 0.302 0.000 0.965 58 Q CA -0.153 55.805 55.803 0.259 0.000 0.908 58 Q CB 1.147 30.131 28.738 0.411 0.000 1.209 58 Q HN 0.666 nan 8.270 nan 0.000 0.489 59 N N -3.161 115.645 118.700 0.177 0.000 3.039 59 N HA 0.407 5.225 4.740 0.130 0.000 0.257 59 N C -0.132 175.063 175.510 -0.525 0.000 1.497 59 N CA -0.623 52.330 53.050 -0.163 0.000 0.861 59 N CB 0.314 38.645 38.487 -0.258 0.000 1.479 59 N HN 0.418 nan 8.380 nan 0.000 0.547 60 G N -1.301 106.988 108.800 -0.852 0.000 3.383 60 G HA2 0.048 4.086 3.960 0.130 0.000 0.251 60 G HA3 0.048 4.086 3.960 0.130 0.000 0.251 60 G C -0.133 174.481 174.900 -0.476 0.000 1.203 60 G CA -0.179 44.291 45.100 -1.049 0.000 0.852 60 G HN 0.556 nan 8.290 nan 0.000 0.531 61 D N 0.339 120.640 120.400 -0.167 0.000 2.133 61 D HA -0.120 4.598 4.640 0.130 0.000 0.195 61 D C 2.414 178.659 176.300 -0.091 0.000 0.997 61 D CA 1.057 55.034 54.000 -0.038 0.000 0.840 61 D CB 0.277 41.112 40.800 0.058 0.000 0.947 61 D HN 0.280 nan 8.370 nan 0.000 0.452 62 V N -0.465 119.397 119.914 -0.086 0.000 3.013 62 V HA 0.323 4.521 4.120 0.130 0.000 0.238 62 V C 1.354 177.420 176.094 -0.046 0.000 1.161 62 V CA 0.645 62.905 62.300 -0.066 0.000 1.170 62 V CB -0.032 31.768 31.823 -0.038 0.000 0.917 62 V HN 0.329 nan 8.190 nan 0.000 0.478 63 A N 1.499 124.316 122.820 -0.004 0.000 5.391 63 A HA -0.435 3.963 4.320 0.130 0.000 0.315 63 A C 1.740 179.470 177.584 0.243 0.000 1.874 63 A CA 2.836 54.962 52.037 0.149 0.000 0.714 63 A CB -2.143 16.845 19.000 -0.021 0.000 1.335 63 A HN 1.117 nan 8.150 nan 0.000 0.382 64 T N -2.758 111.910 114.554 0.189 0.000 3.086 64 T HA 0.388 4.816 4.350 0.130 0.000 0.250 64 T C 0.509 175.211 174.700 0.003 0.000 1.074 64 T CA 1.547 63.704 62.100 0.094 0.000 0.988 64 T CB 0.047 68.939 68.868 0.040 0.000 0.988 64 T HN 1.902 nan 8.240 nan 0.000 0.530 65 D N 1.004 121.409 120.400 0.008 0.000 2.772 65 D HA -0.222 4.496 4.640 0.130 0.000 0.233 65 D C 0.743 177.058 176.300 0.025 0.000 1.143 65 D CA 0.996 54.993 54.000 -0.005 0.000 0.700 65 D CB -1.597 39.213 40.800 0.018 0.000 1.076 65 D HN 0.728 nan 8.370 nan 0.000 0.430 66 Q N -1.239 118.584 119.800 0.039 0.000 2.234 66 Q HA -0.231 4.187 4.340 0.130 0.000 0.206 66 Q C 1.828 177.920 176.000 0.152 0.000 0.980 66 Q CA 1.396 57.254 55.803 0.092 0.000 0.869 66 Q CB -0.178 28.628 28.738 0.114 0.000 0.912 66 Q HN 0.731 nan 8.270 nan 0.000 0.436 67 Y N 0.095 120.311 120.300 -0.141 0.000 2.151 67 Y HA -0.324 4.297 4.550 0.118 0.000 0.284 67 Y C 1.571 177.429 175.900 -0.070 0.000 1.166 67 Y CA 2.550 60.411 58.100 -0.398 0.000 1.163 67 Y CB -0.103 37.937 38.460 -0.700 0.000 0.974 67 Y HN 0.352 nan 8.280 nan 0.000 0.511 68 H N -1.706 117.477 119.070 0.188 0.000 2.497 68 H HA 0.176 4.815 4.556 0.138 0.000 0.282 68 H C 1.290 176.620 175.328 0.003 0.000 1.003 68 H CA 0.503 56.618 56.048 0.111 0.000 1.307 68 H CB 0.239 30.049 29.762 0.079 0.000 1.437 68 H HN 0.168 nan 8.280 nan 0.000 0.544 69 R N 0.900 121.464 120.500 0.107 0.000 2.507 69 R HA 0.031 4.449 4.340 0.130 0.000 0.298 69 R C 0.713 176.941 176.300 -0.121 0.000 0.999 69 R CA -0.125 55.942 56.100 -0.054 0.000 1.082 69 R CB 0.066 30.340 30.300 -0.043 0.000 1.246 69 R HN 0.484 nan 8.270 nan 0.000 0.553 70 Y N 0.533 120.789 120.300 -0.072 0.000 2.256 70 Y HA -0.070 4.553 4.550 0.122 0.000 0.288 70 Y C 1.455 177.258 175.900 -0.163 0.000 1.155 70 Y CA 0.792 58.831 58.100 -0.102 0.000 1.203 70 Y CB -0.250 38.160 38.460 -0.084 0.000 0.980 70 Y HN -0.188 nan 8.280 nan 0.000 0.530 71 K N 0.581 120.448 120.400 -0.890 0.000 2.148 71 K HA -0.180 4.218 4.320 0.130 0.000 0.204 71 K C 2.105 178.544 176.600 -0.269 0.000 1.050 71 K CA 1.360 57.202 56.287 -0.742 0.000 0.942 71 K CB -0.201 31.598 32.500 -1.169 0.000 0.724 71 K HN 0.565 nan 8.250 nan 0.000 0.446 72 E N 1.421 121.470 120.200 -0.253 0.000 2.058 72 E HA -0.235 4.193 4.350 0.130 0.000 0.194 72 E C 1.183 177.718 176.600 -0.109 0.000 0.997 72 E CA 1.610 57.922 56.400 -0.147 0.000 0.801 72 E CB 0.125 29.737 29.700 -0.147 0.000 0.746 72 E HN 0.187 nan 8.360 nan 0.000 0.450 73 D N -0.039 120.288 120.400 -0.123 0.000 2.144 73 D HA -0.117 4.601 4.640 0.130 0.000 0.200 73 D C 2.082 178.282 176.300 -0.166 0.000 0.978 73 D CA 0.836 54.751 54.000 -0.143 0.000 0.833 73 D CB -0.145 40.568 40.800 -0.145 0.000 0.961 73 D HN 0.110 nan 8.370 nan 0.000 0.470 74 V N 1.604 121.458 119.914 -0.099 0.000 2.358 74 V HA -0.214 3.984 4.120 0.130 0.000 0.246 74 V C 1.997 178.085 176.094 -0.011 0.000 1.047 74 V CA 1.374 63.640 62.300 -0.057 0.000 1.035 74 V CB -0.463 31.460 31.823 0.168 0.000 0.658 74 V HN 0.129 nan 8.190 nan 0.000 0.452 75 N N 0.126 118.859 118.700 0.054 0.000 2.104 75 N HA -0.150 4.667 4.740 0.130 0.000 0.190 75 N C 1.617 177.124 175.510 -0.006 0.000 1.024 75 N CA 1.210 54.279 53.050 0.031 0.000 0.853 75 N CB -0.551 37.961 38.487 0.041 0.000 1.008 75 N HN 0.333 nan 8.380 nan 0.000 0.424 76 L N 1.663 122.866 121.223 -0.034 0.000 2.017 76 L HA -0.057 4.361 4.340 0.130 0.000 0.208 76 L C 2.252 179.116 176.870 -0.010 0.000 1.073 76 L CA 1.489 56.308 54.840 -0.035 0.000 0.745 76 L CB -0.808 41.209 42.059 -0.070 0.000 0.894 76 L HN 0.276 nan 8.230 nan 0.000 0.432 77 M N -1.785 117.786 119.600 -0.048 0.000 2.229 77 M HA -0.204 4.354 4.480 0.130 0.000 0.264 77 M C 2.247 178.621 176.300 0.124 0.000 1.063 77 M CA 2.084 57.398 55.300 0.024 0.000 1.114 77 M CB -0.815 31.690 32.600 -0.158 0.000 1.387 77 M HN 0.169 nan 8.290 nan 0.000 0.420 78 K N 1.350 121.774 120.400 0.040 0.000 2.057 78 K HA -0.128 4.270 4.320 0.130 0.000 0.206 78 K C 2.188 178.815 176.600 0.045 0.000 1.050 78 K CA 1.864 58.176 56.287 0.042 0.000 0.935 78 K CB -0.139 32.358 32.500 -0.007 0.000 0.715 78 K HN 0.579 nan 8.250 nan 0.000 0.439 79 S N 0.503 116.224 115.700 0.036 0.000 2.442 79 S HA -0.088 4.460 4.470 0.130 0.000 0.236 79 S C 1.631 176.251 174.600 0.034 0.000 1.007 79 S CA 0.772 58.994 58.200 0.037 0.000 0.965 79 S CB -0.278 62.945 63.200 0.038 0.000 0.773 79 S HN 0.356 nan 8.310 nan 0.000 0.504 80 L N 0.980 122.227 121.223 0.040 0.000 2.628 80 L HA 0.296 4.714 4.340 0.130 0.000 0.229 80 L C 0.232 176.958 176.870 -0.240 0.000 1.137 80 L CA -0.179 54.646 54.840 -0.025 0.000 0.909 80 L CB -0.633 41.496 42.059 0.117 0.000 1.137 80 L HN 0.210 nan 8.230 nan 0.000 0.470 81 N N -0.979 117.648 118.700 -0.121 0.000 2.829 81 N HA -0.197 4.621 4.740 0.130 0.000 0.250 81 N C -0.173 175.196 175.510 -0.234 0.000 1.090 81 N CA 0.820 53.780 53.050 -0.150 0.000 0.781 81 N CB -1.646 36.693 38.487 -0.246 0.000 1.124 81 N HN 0.197 nan 8.380 nan 0.000 0.559 82 F N 1.199 121.129 119.950 -0.033 0.000 2.450 82 F HA 0.124 4.735 4.527 0.140 0.000 0.339 82 F C 1.980 177.792 175.800 0.020 0.000 1.146 82 F CA -0.067 57.906 58.000 -0.045 0.000 1.267 82 F CB 0.568 39.503 39.000 -0.108 0.000 1.178 82 F HN -0.107 nan 8.300 nan 0.000 0.585 83 D N 0.862 121.394 120.400 0.221 0.000 2.355 83 D HA 0.245 4.963 4.640 0.130 0.000 0.206 83 D C 0.244 176.614 176.300 0.116 0.000 1.010 83 D CA 0.553 54.642 54.000 0.148 0.000 0.875 83 D CB 0.510 41.379 40.800 0.115 0.000 0.966 83 D HN 0.405 nan 8.370 nan 0.000 0.512 84 A N 0.080 122.954 122.820 0.091 0.000 2.606 84 A HA 0.517 4.915 4.320 0.130 0.000 0.293 84 A C -2.125 175.615 177.584 0.259 0.000 1.082 84 A CA -0.637 51.490 52.037 0.150 0.000 0.685 84 A CB 1.942 20.938 19.000 -0.008 0.000 1.284 84 A HN 0.023 nan 8.150 nan 0.000 0.408 85 Y N 0.930 121.386 120.300 0.260 0.000 2.354 85 Y HA 0.615 5.234 4.550 0.115 0.000 0.330 85 Y C -0.208 175.918 175.900 0.378 0.000 1.011 85 Y CA -0.885 57.370 58.100 0.258 0.000 1.099 85 Y CB 1.469 40.045 38.460 0.194 0.000 1.179 85 Y HN 0.805 nan 8.280 nan 0.000 0.442 86 R N 7.298 127.819 120.500 0.035 0.000 2.229 86 R HA 0.564 4.982 4.340 0.130 0.000 0.328 86 R C -1.591 174.460 176.300 -0.414 0.000 1.009 86 R CA -0.244 55.715 56.100 -0.236 0.000 0.864 86 R CB 0.286 30.311 30.300 -0.457 0.000 1.085 86 R HN 0.601 nan 8.270 nan 0.000 0.453 87 F N 0.708 120.377 119.950 -0.469 0.000 2.675 87 F HA 0.662 5.262 4.527 0.121 0.000 0.324 87 F C -1.099 174.638 175.800 -0.105 0.000 1.106 87 F CA -1.131 56.637 58.000 -0.386 0.000 0.970 87 F CB 1.351 40.047 39.000 -0.508 0.000 1.385 87 F HN 0.413 nan 8.300 nan 0.000 0.489 88 S N 0.627 116.409 115.700 0.136 0.000 2.600 88 S HA 0.758 5.306 4.470 0.130 0.000 0.300 88 S C -1.025 173.705 174.600 0.216 0.000 1.087 88 S CA -0.772 57.483 58.200 0.092 0.000 0.965 88 S CB 1.593 64.903 63.200 0.183 0.000 1.089 88 S HN 0.721 nan 8.310 nan 0.000 0.496 89 I N 2.353 122.948 120.570 0.042 0.000 2.342 89 I HA 0.266 4.514 4.170 0.130 0.000 0.291 89 I C 0.554 176.806 176.117 0.226 0.000 1.010 89 I CA -0.375 60.820 61.300 -0.175 0.000 1.308 89 I CB 1.728 39.527 38.000 -0.334 0.000 1.400 89 I HN 0.772 nan 8.210 nan 0.000 0.488 90 S N 6.694 122.623 115.700 0.381 0.000 2.430 90 S HA -0.017 4.531 4.470 0.130 0.000 0.282 90 S C 0.879 175.770 174.600 0.486 0.000 1.186 90 S CA -0.381 58.093 58.200 0.457 0.000 1.060 90 S CB 0.207 63.691 63.200 0.474 0.000 0.966 90 S HN 0.703 nan 8.310 nan 0.000 0.501 91 W N 4.882 126.301 121.300 0.198 0.000 2.321 91 W HA -0.174 4.560 4.660 0.123 0.000 0.306 91 W C 2.216 178.769 176.519 0.057 0.000 1.217 91 W CA 2.042 59.317 57.345 -0.116 0.000 1.257 91 W CB -1.232 28.029 29.460 -0.333 0.000 1.145 91 W HN 0.861 nan 8.180 nan 0.000 0.509 92 S N -0.299 115.603 115.700 0.338 0.000 2.561 92 S HA -0.056 4.492 4.470 0.130 0.000 0.225 92 S C 1.890 176.632 174.600 0.237 0.000 0.977 92 S CA 0.782 59.107 58.200 0.209 0.000 0.926 92 S CB -0.328 62.933 63.200 0.101 0.000 0.769 92 S HN 0.394 nan 8.310 nan 0.000 0.533 93 R N 0.443 121.134 120.500 0.319 0.000 2.119 93 R HA 0.136 4.554 4.340 0.130 0.000 0.222 93 R C 1.594 178.075 176.300 0.301 0.000 1.088 93 R CA 0.965 57.254 56.100 0.315 0.000 0.984 93 R CB -0.089 30.472 30.300 0.436 0.000 0.884 93 R HN 0.383 nan 8.270 nan 0.000 0.447 94 I N -0.240 120.527 120.570 0.329 0.000 2.296 94 I HA -0.037 4.211 4.170 0.130 0.000 0.242 94 I C 0.303 176.266 176.117 -0.256 0.000 1.087 94 I CA 1.094 62.458 61.300 0.107 0.000 1.393 94 I CB -0.440 37.697 38.000 0.229 0.000 1.093 94 I HN -0.059 nan 8.210 nan 0.000 0.421 95 F N 1.623 121.683 119.950 0.183 0.000 2.434 95 F HA 0.358 4.962 4.527 0.128 0.000 0.367 95 F C -1.687 174.158 175.800 0.074 0.000 1.093 95 F CA -1.784 56.280 58.000 0.106 0.000 1.085 95 F CB 0.808 39.907 39.000 0.164 0.000 1.322 95 F HN -0.161 nan 8.300 nan 0.000 0.452 96 P HA -0.159 nan 4.420 nan 0.000 0.218 96 P C 0.596 177.934 177.300 0.063 0.000 1.146 96 P CA 1.468 64.629 63.100 0.103 0.000 0.813 96 P CB 0.289 32.031 31.700 0.070 0.000 0.778 97 D N -2.625 117.823 120.400 0.080 0.000 2.363 97 D HA 0.166 4.884 4.640 0.130 0.000 0.214 97 D C 1.580 177.861 176.300 -0.033 0.000 1.093 97 D CA 0.688 54.699 54.000 0.018 0.000 0.837 97 D CB 0.085 40.905 40.800 0.033 0.000 0.948 97 D HN 0.125 nan 8.370 nan 0.000 0.507 98 G N 1.788 110.573 108.800 -0.024 0.000 2.234 98 G HA2 -0.272 3.766 3.960 0.130 0.000 0.260 98 G HA3 -0.272 3.766 3.960 0.130 0.000 0.260 98 G C 0.196 175.078 174.900 -0.030 0.000 0.987 98 G CA 0.654 45.615 45.100 -0.232 0.000 0.625 98 G HN 0.508 nan 8.290 nan 0.000 0.532 99 E N -1.956 118.233 120.200 -0.018 0.000 2.407 99 E HA 0.557 4.985 4.350 0.130 0.000 0.279 99 E C 0.685 177.311 176.600 0.043 0.000 1.012 99 E CA -0.444 55.881 56.400 -0.125 0.000 0.800 99 E CB 1.311 30.996 29.700 -0.025 0.000 1.276 99 E HN 1.782 nan 8.360 nan 0.000 0.452 100 G N 1.932 110.759 108.800 0.046 0.000 2.552 100 G HA2 -0.340 3.698 3.960 0.130 0.000 0.267 100 G HA3 -0.340 3.698 3.960 0.130 0.000 0.267 100 G C -0.251 174.820 174.900 0.284 0.000 1.174 100 G CA 0.134 45.323 45.100 0.149 0.000 0.955 100 G HN 0.810 nan 8.290 nan 0.000 0.546 101 R N 0.451 121.075 120.500 0.206 0.000 2.489 101 R HA 0.426 4.844 4.340 0.130 0.000 0.287 101 R C 0.083 176.424 176.300 0.068 0.000 1.053 101 R CA -0.147 56.031 56.100 0.130 0.000 1.036 101 R CB 0.338 30.685 30.300 0.078 0.000 0.966 101 R HN 0.443 nan 8.270 nan 0.000 0.432 102 V N 4.595 124.447 119.914 -0.103 0.000 2.498 102 V HA 0.026 4.224 4.120 0.130 0.000 0.279 102 V C 0.296 176.286 176.094 -0.173 0.000 1.048 102 V CA -0.527 61.532 62.300 -0.400 0.000 0.967 102 V CB 1.178 32.700 31.823 -0.501 0.000 0.988 102 V HN 0.747 nan 8.190 nan 0.000 0.473 103 N N 4.347 122.950 118.700 -0.162 0.000 2.482 103 N HA 0.121 4.939 4.740 0.130 0.000 0.242 103 N C 1.018 176.549 175.510 0.035 0.000 1.100 103 N CA -0.142 52.896 53.050 -0.020 0.000 0.946 103 N CB 0.998 39.500 38.487 0.025 0.000 1.227 103 N HN 0.527 nan 8.380 nan 0.000 0.508 104 Q N 1.809 121.641 119.800 0.052 0.000 2.170 104 Q HA -0.196 4.222 4.340 0.130 0.000 0.203 104 Q C 1.096 177.177 176.000 0.134 0.000 0.976 104 Q CA 1.156 57.017 55.803 0.096 0.000 0.858 104 Q CB -0.041 28.746 28.738 0.081 0.000 0.907 104 Q HN 0.799 nan 8.270 nan 0.000 0.433 105 E N -0.174 120.101 120.200 0.124 0.000 2.110 105 E HA -0.138 4.290 4.350 0.130 0.000 0.193 105 E C 1.914 178.639 176.600 0.208 0.000 0.988 105 E CA 1.061 57.552 56.400 0.152 0.000 0.804 105 E CB -0.140 29.639 29.700 0.131 0.000 0.745 105 E HN 0.408 nan 8.360 nan 0.000 0.458 106 G N 0.325 109.256 108.800 0.218 0.000 2.402 106 G HA2 -0.207 3.831 3.960 0.130 0.000 0.216 106 G HA3 -0.207 3.831 3.960 0.130 0.000 0.216 106 G C 1.646 176.792 174.900 0.410 0.000 1.162 106 G CA 0.783 46.064 45.100 0.302 0.000 0.777 106 G HN 0.216 nan 8.290 nan 0.000 0.539 107 V N 1.755 121.912 119.914 0.405 0.000 2.332 107 V HA -0.198 4.000 4.120 0.130 0.000 0.248 107 V C 3.348 179.693 176.094 0.420 0.000 1.055 107 V CA 2.104 64.725 62.300 0.534 0.000 1.038 107 V CB -0.933 31.128 31.823 0.396 0.000 0.651 107 V HN 0.475 nan 8.190 nan 0.000 0.450 108 A N -0.850 122.124 122.820 0.258 0.000 1.908 108 A HA -0.285 4.113 4.320 0.130 0.000 0.218 108 A C 2.163 179.788 177.584 0.068 0.000 1.181 108 A CA 2.187 54.321 52.037 0.163 0.000 0.627 108 A CB -0.787 18.292 19.000 0.132 0.000 0.818 108 A HN 0.658 nan 8.150 nan 0.000 0.445 109 Y N -0.520 119.712 120.300 -0.114 0.000 2.097 109 Y HA -0.282 4.345 4.550 0.130 0.000 0.282 109 Y C 2.139 177.751 175.900 -0.480 0.000 1.152 109 Y CA 1.952 59.784 58.100 -0.447 0.000 1.136 109 Y CB -0.753 37.319 38.460 -0.647 0.000 0.975 109 Y HN 0.379 nan 8.280 nan 0.000 0.498 110 Y N 0.354 120.497 120.300 -0.262 0.000 2.242 110 Y HA -0.198 4.424 4.550 0.121 0.000 0.291 110 Y C 2.479 178.193 175.900 -0.310 0.000 1.137 110 Y CA 1.436 59.273 58.100 -0.439 0.000 1.181 110 Y CB -0.900 37.342 38.460 -0.363 0.000 0.989 110 Y HN 0.194 nan 8.280 nan 0.000 0.527 111 N N 0.307 119.088 118.700 0.135 0.000 2.069 111 N HA -0.182 4.636 4.740 0.130 0.000 0.191 111 N C 1.448 176.946 175.510 -0.020 0.000 1.031 111 N CA 1.309 54.456 53.050 0.162 0.000 0.852 111 N CB -0.491 38.136 38.487 0.232 0.000 1.018 111 N HN 0.373 nan 8.380 nan 0.000 0.423 112 N N 0.999 119.607 118.700 -0.153 0.000 2.120 112 N HA -0.118 4.700 4.740 0.130 0.000 0.188 112 N C 1.807 177.152 175.510 -0.276 0.000 1.024 112 N CA 0.429 53.376 53.050 -0.172 0.000 0.852 112 N CB -0.542 37.827 38.487 -0.197 0.000 1.003 112 N HN 0.194 nan 8.380 nan 0.000 0.424 113 L N 1.291 122.092 121.223 -0.703 0.000 1.994 113 L HA -0.003 4.415 4.340 0.130 0.000 0.208 113 L C 2.001 178.743 176.870 -0.214 0.000 1.071 113 L CA 1.318 55.768 54.840 -0.650 0.000 0.745 113 L CB -0.693 40.721 42.059 -1.074 0.000 0.892 113 L HN 0.079 nan 8.230 nan 0.000 0.431 114 I N 0.051 120.528 120.570 -0.155 0.000 2.163 114 I HA -0.326 3.922 4.170 0.130 0.000 0.243 114 I C 2.128 178.275 176.117 0.049 0.000 1.085 114 I CA 1.374 62.680 61.300 0.010 0.000 1.347 114 I CB -0.566 37.463 38.000 0.048 0.000 1.044 114 I HN 0.394 nan 8.210 nan 0.000 0.408 115 N N 0.078 118.812 118.700 0.057 0.000 2.120 115 N HA -0.240 4.578 4.740 0.130 0.000 0.188 115 N C 1.820 177.399 175.510 0.114 0.000 1.024 115 N CA 1.396 54.497 53.050 0.085 0.000 0.852 115 N CB -0.568 37.974 38.487 0.093 0.000 1.003 115 N HN 0.364 nan 8.380 nan 0.000 0.424 116 Y N 1.541 121.858 120.300 0.027 0.000 2.200 116 Y HA -0.002 4.625 4.550 0.129 0.000 0.290 116 Y C 2.199 178.114 175.900 0.025 0.000 1.137 116 Y CA 0.989 59.116 58.100 0.046 0.000 1.163 116 Y CB -0.392 38.142 38.460 0.122 0.000 0.988 116 Y HN -0.038 nan 8.280 nan 0.000 0.518 117 L N -0.745 120.515 121.223 0.062 0.000 2.012 117 L HA -0.302 4.116 4.340 0.130 0.000 0.210 117 L C 2.420 179.267 176.870 -0.038 0.000 1.073 117 L CA 1.575 56.420 54.840 0.008 0.000 0.748 117 L CB -0.745 41.375 42.059 0.102 0.000 0.891 117 L HN 0.252 nan 8.230 nan 0.000 0.431 118 L N -0.878 120.341 121.223 -0.006 0.000 2.046 118 L HA -0.244 4.174 4.340 0.130 0.000 0.208 118 L C 2.714 179.548 176.870 -0.059 0.000 1.077 118 L CA 1.203 56.036 54.840 -0.011 0.000 0.747 118 L CB -0.558 41.511 42.059 0.017 0.000 0.896 118 L HN 0.403 nan 8.230 nan 0.000 0.432 119 Q N 0.425 120.164 119.800 -0.101 0.000 2.135 119 Q HA -0.219 4.199 4.340 0.130 0.000 0.204 119 Q C 1.563 177.439 176.000 -0.205 0.000 0.981 119 Q CA 1.415 57.131 55.803 -0.146 0.000 0.856 119 Q CB 0.209 28.844 28.738 -0.173 0.000 0.902 119 Q HN 0.301 nan 8.270 nan 0.000 0.425 120 K N -0.894 119.330 120.400 -0.293 0.000 2.404 120 K HA 0.092 4.489 4.320 0.130 0.000 0.194 120 K C 0.719 177.242 176.600 -0.128 0.000 1.023 120 K CA 0.735 56.865 56.287 -0.261 0.000 1.094 120 K CB 0.661 32.929 32.500 -0.387 0.000 0.841 120 K HN 0.429 nan 8.250 nan 0.000 0.523 121 G N 2.002 110.750 108.800 -0.086 0.000 2.160 121 G HA2 -0.200 3.838 3.960 0.130 0.000 0.244 121 G HA3 -0.200 3.838 3.960 0.130 0.000 0.244 121 G C -0.054 174.847 174.900 0.002 0.000 1.022 121 G CA -0.224 44.853 45.100 -0.038 0.000 0.741 121 G HN 0.172 nan 8.290 nan 0.000 0.508 122 I N 1.401 121.979 120.570 0.015 0.000 2.378 122 I HA 0.328 4.576 4.170 0.130 0.000 0.291 122 I C 0.719 176.911 176.117 0.126 0.000 0.992 122 I CA -0.510 60.836 61.300 0.077 0.000 1.154 122 I CB 1.156 39.198 38.000 0.070 0.000 1.315 122 I HN -0.007 nan 8.210 nan 0.000 0.448 123 T N 8.500 123.154 114.554 0.167 0.000 2.779 123 T HA 0.228 4.656 4.350 0.130 0.000 0.296 123 T C -2.312 172.568 174.700 0.300 0.000 0.938 123 T CA -0.969 61.245 62.100 0.191 0.000 1.119 123 T CB 0.502 69.487 68.868 0.194 0.000 0.891 123 T HN 0.370 nan 8.240 nan 0.000 0.526 124 P HA 0.225 nan 4.420 nan 0.000 0.282 124 P C -1.315 176.009 177.300 0.039 0.000 1.262 124 P CA -0.454 62.800 63.100 0.255 0.000 0.773 124 P CB 0.338 32.166 31.700 0.213 0.000 0.879 125 Y N 2.059 122.281 120.300 -0.130 0.000 2.334 125 Y HA 0.321 4.948 4.550 0.128 0.000 0.336 125 Y C 0.214 175.861 175.900 -0.422 0.000 0.960 125 Y CA -0.703 57.254 58.100 -0.239 0.000 1.164 125 Y CB 1.704 40.059 38.460 -0.176 0.000 1.155 125 Y HN 0.079 nan 8.280 nan 0.000 0.478 126 V N 4.109 123.776 119.914 -0.411 0.000 2.378 126 V HA 0.303 4.501 4.120 0.130 0.000 0.288 126 V C -0.439 175.610 176.094 -0.074 0.000 1.016 126 V CA -1.239 60.702 62.300 -0.599 0.000 0.840 126 V CB 1.384 32.691 31.823 -0.860 0.000 0.994 126 V HN 0.667 nan 8.190 nan 0.000 0.431 127 N N 2.947 121.630 118.700 -0.029 0.000 2.488 127 N HA 0.377 5.195 4.740 0.130 0.000 0.274 127 N C 0.924 176.530 175.510 0.161 0.000 1.111 127 N CA -0.324 52.824 53.050 0.165 0.000 0.974 127 N CB 1.345 39.919 38.487 0.145 0.000 1.089 127 N HN 0.618 nan 8.380 nan 0.000 0.465 128 L N 1.614 122.969 121.223 0.219 0.000 2.313 128 L HA 0.079 4.497 4.340 0.130 0.000 0.214 128 L C -0.196 177.007 176.870 0.555 0.000 1.119 128 L CA 0.563 55.538 54.840 0.225 0.000 0.809 128 L CB -0.062 41.986 42.059 -0.019 0.000 0.933 128 L HN 0.592 nan 8.230 nan 0.000 0.449 129 Y N -1.069 119.450 120.300 0.365 0.000 2.441 129 Y HA 0.351 4.987 4.550 0.144 0.000 0.334 129 Y C -0.916 175.208 175.900 0.374 0.000 1.061 129 Y CA -1.083 57.321 58.100 0.507 0.000 1.032 129 Y CB 1.214 40.067 38.460 0.655 0.000 1.266 129 Y HN -0.038 nan 8.280 nan 0.000 0.441 130 H N 6.489 125.469 119.070 -0.150 0.000 2.600 130 H HA 0.266 4.914 4.556 0.154 0.000 0.224 130 H C -0.703 174.449 175.328 -0.294 0.000 1.413 130 H CA -0.167 55.757 56.048 -0.207 0.000 1.401 130 H CB -0.273 29.445 29.762 -0.073 0.000 1.772 130 H HN 0.929 nan 8.280 nan 0.000 0.528 131 Y N -0.509 119.532 120.300 -0.432 0.000 4.779 131 Y HA -0.342 4.285 4.550 0.129 0.000 0.284 131 Y C 0.278 176.154 175.900 -0.041 0.000 0.973 131 Y CA 0.549 58.526 58.100 -0.205 0.000 1.792 131 Y CB -0.877 37.347 38.460 -0.394 0.000 1.120 131 Y HN 0.555 nan 8.280 nan 0.000 0.450 132 D N 1.653 122.014 120.400 -0.065 0.000 3.168 132 D HA 0.304 5.022 4.640 0.130 0.000 0.255 132 D C -0.008 176.430 176.300 0.230 0.000 1.314 132 D CA -0.253 53.853 54.000 0.177 0.000 0.900 132 D CB -0.088 40.851 40.800 0.231 0.000 1.072 132 D HN 0.217 nan 8.370 nan 0.000 0.487 133 L N 1.017 122.474 121.223 0.390 0.000 2.578 133 L HA 0.161 4.579 4.340 0.130 0.000 0.279 133 L C -2.290 174.591 176.870 0.019 0.000 1.227 133 L CA -0.982 54.073 54.840 0.358 0.000 0.900 133 L CB 0.107 42.381 42.059 0.358 0.000 1.144 133 L HN -0.041 nan 8.230 nan 0.000 0.496 134 P HA -0.082 nan 4.420 nan 0.000 0.262 134 P C 0.421 177.619 177.300 -0.170 0.000 1.182 134 P CA -0.046 62.907 63.100 -0.245 0.000 0.761 134 P CB 0.543 31.948 31.700 -0.492 0.000 0.795 135 L N 5.456 126.629 121.223 -0.085 0.000 2.079 135 L HA -0.220 4.198 4.340 0.130 0.000 0.210 135 L C 2.136 178.953 176.870 -0.088 0.000 1.081 135 L CA 2.305 57.105 54.840 -0.067 0.000 0.752 135 L CB -1.446 40.591 42.059 -0.037 0.000 0.896 135 L HN 0.420 nan 8.230 nan 0.000 0.433 136 A N -0.600 122.162 122.820 -0.096 0.000 1.948 136 A HA -0.212 4.186 4.320 0.130 0.000 0.220 136 A C 2.250 179.775 177.584 -0.098 0.000 1.177 136 A CA 2.200 54.182 52.037 -0.092 0.000 0.636 136 A CB -0.864 18.090 19.000 -0.077 0.000 0.815 136 A HN 0.537 nan 8.150 nan 0.000 0.449 137 L N -1.412 119.731 121.223 -0.133 0.000 2.131 137 L HA -0.111 4.307 4.340 0.130 0.000 0.206 137 L C 2.584 179.413 176.870 -0.069 0.000 1.087 137 L CA 1.401 56.200 54.840 -0.069 0.000 0.767 137 L CB -0.495 41.386 42.059 -0.296 0.000 0.917 137 L HN 0.433 nan 8.230 nan 0.000 0.441 138 E N 1.162 121.291 120.200 -0.119 0.000 2.058 138 E HA -0.223 4.205 4.350 0.130 0.000 0.194 138 E C 2.101 178.659 176.600 -0.070 0.000 0.997 138 E CA 1.644 57.992 56.400 -0.088 0.000 0.801 138 E CB 0.070 29.727 29.700 -0.071 0.000 0.746 138 E HN 0.261 nan 8.360 nan 0.000 0.450 139 K N -0.110 120.241 120.400 -0.081 0.000 2.062 139 K HA -0.105 4.293 4.320 0.130 0.000 0.205 139 K C 2.292 178.815 176.600 -0.128 0.000 1.051 139 K CA 1.354 57.587 56.287 -0.089 0.000 0.941 139 K CB -0.115 32.335 32.500 -0.084 0.000 0.719 139 K HN 0.011 nan 8.250 nan 0.000 0.440 140 K N -0.162 120.127 120.400 -0.185 0.000 2.116 140 K HA -0.089 4.309 4.320 0.130 0.000 0.203 140 K C 1.163 177.487 176.600 -0.460 0.000 1.052 140 K CA 1.259 57.323 56.287 -0.371 0.000 0.952 140 K CB 0.194 32.370 32.500 -0.540 0.000 0.729 140 K HN 0.141 nan 8.250 nan 0.000 0.446 141 Y N -1.512 118.718 120.300 -0.115 0.000 2.444 141 Y HA 0.259 4.886 4.550 0.129 0.000 0.252 141 Y C 1.102 176.934 175.900 -0.113 0.000 1.091 141 Y CA 0.123 58.153 58.100 -0.118 0.000 1.276 141 Y CB 1.638 40.004 38.460 -0.156 0.000 1.170 141 Y HN 0.268 nan 8.280 nan 0.000 0.517 142 G N 0.397 109.207 108.800 0.017 0.000 2.136 142 G HA2 -0.056 3.982 3.960 0.130 0.000 0.242 142 G HA3 -0.056 3.982 3.960 0.130 0.000 0.242 142 G C 0.972 175.855 174.900 -0.028 0.000 0.989 142 G CA 0.103 45.203 45.100 -0.000 0.000 0.682 142 G HN 0.993 nan 8.290 nan 0.000 0.522 143 G N -0.638 108.093 108.800 -0.117 0.000 2.596 143 G HA2 -0.325 3.713 3.960 0.130 0.000 0.295 143 G HA3 -0.325 3.713 3.960 0.130 0.000 0.295 143 G C 0.904 175.556 174.900 -0.413 0.000 1.240 143 G CA 1.024 45.927 45.100 -0.330 0.000 0.985 143 G HN 1.103 nan 8.290 nan 0.000 0.555 144 W N 0.911 122.119 121.300 -0.153 0.000 2.825 144 W HA 0.356 5.091 4.660 0.125 0.000 0.243 144 W C 2.474 178.782 176.519 -0.352 0.000 1.293 144 W CA 0.276 57.384 57.345 -0.395 0.000 1.403 144 W CB -0.244 28.798 29.460 -0.697 0.000 1.134 144 W HN 0.312 nan 8.180 nan 0.000 0.666 145 L N 0.160 121.340 121.223 -0.072 0.000 2.291 145 L HA -0.061 4.357 4.340 0.130 0.000 0.214 145 L C 1.115 177.957 176.870 -0.047 0.000 1.120 145 L CA 0.559 55.358 54.840 -0.068 0.000 0.799 145 L CB -0.571 41.492 42.059 0.007 0.000 0.925 145 L HN -0.102 nan 8.230 nan 0.000 0.446 146 N N 0.392 119.051 118.700 -0.068 0.000 2.422 146 N HA 0.201 5.019 4.740 0.130 0.000 0.266 146 N C 0.721 176.193 175.510 -0.064 0.000 1.007 146 N CA 0.282 53.302 53.050 -0.051 0.000 0.941 146 N CB 1.952 40.416 38.487 -0.038 0.000 1.115 146 N HN 0.009 nan 8.380 nan 0.000 0.492 147 A N 3.877 126.684 122.820 -0.021 0.000 2.076 147 A HA -0.163 4.235 4.320 0.130 0.000 0.220 147 A C 1.894 179.462 177.584 -0.027 0.000 1.160 147 A CA 1.311 53.346 52.037 -0.003 0.000 0.653 147 A CB -0.205 18.812 19.000 0.027 0.000 0.801 147 A HN 0.690 nan 8.150 nan 0.000 0.455 148 K N -0.580 119.780 120.400 -0.067 0.000 2.360 148 K HA -0.059 4.339 4.320 0.130 0.000 0.201 148 K C 1.659 178.142 176.600 -0.194 0.000 1.046 148 K CA 1.090 57.302 56.287 -0.125 0.000 0.945 148 K CB -0.347 32.056 32.500 -0.162 0.000 0.750 148 K HN 0.339 nan 8.250 nan 0.000 0.464 149 M N -0.058 119.419 119.600 -0.206 0.000 2.202 149 M HA -0.103 4.455 4.480 0.130 0.000 0.262 149 M C 2.055 178.385 176.300 0.051 0.000 1.063 149 M CA 1.639 56.808 55.300 -0.218 0.000 1.097 149 M CB -1.277 31.062 32.600 -0.436 0.000 1.382 149 M HN 0.292 nan 8.290 nan 0.000 0.413 150 A N 0.396 123.269 122.820 0.089 0.000 1.883 150 A HA -0.197 4.201 4.320 0.130 0.000 0.217 150 A C 1.939 179.612 177.584 0.147 0.000 1.186 150 A CA 2.078 54.221 52.037 0.177 0.000 0.624 150 A CB -0.738 18.337 19.000 0.124 0.000 0.822 150 A HN 0.383 nan 8.150 nan 0.000 0.444 151 D N -0.025 120.405 120.400 0.050 0.000 2.097 151 D HA -0.110 4.608 4.640 0.130 0.000 0.195 151 D C 1.978 178.284 176.300 0.011 0.000 0.989 151 D CA 1.168 55.177 54.000 0.015 0.000 0.827 151 D CB -0.390 40.394 40.800 -0.028 0.000 0.966 151 D HN 0.449 nan 8.370 nan 0.000 0.456 152 L N -0.391 120.827 121.223 -0.008 0.000 2.046 152 L HA -0.147 4.271 4.340 0.130 0.000 0.208 152 L C 2.355 179.353 176.870 0.214 0.000 1.077 152 L CA 0.788 55.653 54.840 0.043 0.000 0.747 152 L CB -0.388 41.625 42.059 -0.075 0.000 0.896 152 L HN -0.022 nan 8.230 nan 0.000 0.432 153 F N 0.640 120.668 119.950 0.130 0.000 2.146 153 F HA -0.192 4.411 4.527 0.127 0.000 0.298 153 F C 2.477 178.224 175.800 -0.088 0.000 1.096 153 F CA 1.816 59.840 58.000 0.039 0.000 1.275 153 F CB -0.467 38.704 39.000 0.285 0.000 1.008 153 F HN -0.074 nan 8.300 nan 0.000 0.480 154 T N 0.268 114.790 114.554 -0.053 0.000 2.720 154 T HA -0.169 4.259 4.350 0.130 0.000 0.268 154 T C 1.745 176.300 174.700 -0.241 0.000 1.037 154 T CA 1.594 63.591 62.100 -0.172 0.000 1.144 154 T CB -0.231 68.636 68.868 -0.003 0.000 0.864 154 T HN 0.216 nan 8.240 nan 0.000 0.444 155 E N 0.404 120.510 120.200 -0.156 0.000 2.106 155 E HA -0.079 4.349 4.350 0.130 0.000 0.192 155 E C 1.850 178.332 176.600 -0.197 0.000 0.984 155 E CA 0.834 57.152 56.400 -0.137 0.000 0.806 155 E CB -0.457 29.181 29.700 -0.103 0.000 0.750 155 E HN 0.649 nan 8.360 nan 0.000 0.458 156 Y N 1.478 121.484 120.300 -0.491 0.000 2.145 156 Y HA -0.139 4.488 4.550 0.127 0.000 0.286 156 Y C 2.224 177.753 175.900 -0.617 0.000 1.145 156 Y CA 1.496 59.246 58.100 -0.583 0.000 1.148 156 Y CB -0.704 37.085 38.460 -1.119 0.000 0.981 156 Y HN -0.023 nan 8.280 nan 0.000 0.507 157 A N 0.294 122.376 122.820 -1.230 0.000 1.883 157 A HA -0.241 4.157 4.320 0.130 0.000 0.217 157 A C 2.221 178.924 177.584 -1.468 0.000 1.186 157 A CA 1.953 53.003 52.037 -1.645 0.000 0.624 157 A CB -1.220 16.847 19.000 -1.554 0.000 0.822 157 A HN 0.644 nan 8.150 nan 0.000 0.444 158 D N -1.078 118.908 120.400 -0.690 0.000 2.116 158 D HA -0.212 4.506 4.640 0.130 0.000 0.193 158 D C 1.790 177.910 176.300 -0.300 0.000 0.998 158 D CA 1.696 55.546 54.000 -0.251 0.000 0.836 158 D CB -0.275 40.544 40.800 0.030 0.000 0.951 158 D HN 0.381 nan 8.370 nan 0.000 0.449 159 F N 1.306 121.081 119.950 -0.292 0.000 2.095 159 F HA -0.249 4.355 4.527 0.128 0.000 0.298 159 F C 2.607 178.213 175.800 -0.324 0.000 1.104 159 F CA 1.588 59.495 58.000 -0.154 0.000 1.232 159 F CB -0.515 38.586 39.000 0.168 0.000 0.987 159 F HN 0.111 nan 8.300 nan 0.000 0.475 160 C N 0.150 119.191 119.300 -0.432 0.000 2.429 160 C HA -0.160 4.378 4.460 0.130 0.000 0.277 160 C C 2.636 177.341 174.990 -0.474 0.000 1.262 160 C CA 0.635 59.409 59.018 -0.407 0.000 1.733 160 C CB -1.686 25.723 27.740 -0.551 0.000 2.010 160 C HN 0.473 nan 8.230 nan 0.000 0.483 161 F N 1.650 121.142 119.950 -0.764 0.000 2.102 161 F HA -0.097 4.508 4.527 0.131 0.000 0.298 161 F C 2.406 177.736 175.800 -0.783 0.000 1.105 161 F CA 1.388 58.892 58.000 -0.827 0.000 1.239 161 F CB -1.131 37.188 39.000 -1.135 0.000 0.991 161 F HN 0.227 nan 8.300 nan 0.000 0.474 162 K N -0.095 119.860 120.400 -0.742 0.000 2.063 162 K HA -0.158 4.240 4.320 0.130 0.000 0.208 162 K C 1.801 178.150 176.600 -0.418 0.000 1.048 162 K CA 1.979 57.992 56.287 -0.457 0.000 0.928 162 K CB -0.286 32.049 32.500 -0.274 0.000 0.713 162 K HN 0.245 nan 8.250 nan 0.000 0.442 163 T N -0.289 113.841 114.554 -0.707 0.000 2.978 163 T HA 0.023 4.451 4.350 0.130 0.000 0.262 163 T C 0.988 175.252 174.700 -0.726 0.000 1.063 163 T CA 0.875 62.419 62.100 -0.927 0.000 1.140 163 T CB -0.015 67.874 68.868 -1.631 0.000 0.886 163 T HN 0.165 nan 8.240 nan 0.000 0.470 164 F N 0.017 119.959 119.950 -0.014 0.000 2.752 164 F HA 0.430 5.038 4.527 0.136 0.000 0.310 164 F C 2.256 178.169 175.800 0.188 0.000 1.097 164 F CA -0.759 57.311 58.000 0.118 0.000 1.238 164 F CB -0.474 38.653 39.000 0.211 0.000 1.061 164 F HN 0.126 nan 8.300 nan 0.000 0.591 165 G N 0.217 109.255 108.800 0.397 0.000 2.598 165 G HA2 -0.183 3.855 3.960 0.130 0.000 0.215 165 G HA3 -0.183 3.855 3.960 0.130 0.000 0.215 165 G C 1.438 176.471 174.900 0.222 0.000 1.131 165 G CA 0.538 45.907 45.100 0.448 0.000 0.785 165 G HN 0.165 nan 8.290 nan 0.000 0.539 166 N N 0.320 119.100 118.700 0.134 0.000 2.453 166 N HA 0.003 4.821 4.740 0.130 0.000 0.183 166 N C 2.127 177.680 175.510 0.070 0.000 1.041 166 N CA 0.579 53.679 53.050 0.083 0.000 0.900 166 N CB 0.003 38.522 38.487 0.053 0.000 0.961 166 N HN 0.386 nan 8.380 nan 0.000 0.443 167 R N -0.781 119.771 120.500 0.086 0.000 2.194 167 R HA 0.254 4.672 4.340 0.130 0.000 0.194 167 R C 0.010 176.303 176.300 -0.011 0.000 0.985 167 R CA 0.033 56.163 56.100 0.051 0.000 1.104 167 R CB 0.623 30.969 30.300 0.078 0.000 1.092 167 R HN -0.122 nan 8.270 nan 0.000 0.555 168 V N 3.050 122.929 119.914 -0.059 0.000 2.432 168 V HA 0.105 4.303 4.120 0.130 0.000 0.271 168 V C 0.516 176.387 176.094 -0.371 0.000 1.046 168 V CA 0.235 62.327 62.300 -0.347 0.000 0.945 168 V CB 1.480 32.820 31.823 -0.804 0.000 0.992 168 V HN 0.183 nan 8.190 nan 0.000 0.471 169 K N 2.760 122.920 120.400 -0.400 0.000 2.402 169 K HA 0.246 4.644 4.320 0.130 0.000 0.204 169 K C -0.240 175.895 176.600 -0.775 0.000 1.056 169 K CA 0.077 56.106 56.287 -0.429 0.000 1.069 169 K CB 0.495 32.790 32.500 -0.341 0.000 0.888 169 K HN 0.766 nan 8.250 nan 0.000 0.546 170 H N -0.825 117.816 119.070 -0.715 0.000 2.991 170 H HA 0.293 4.927 4.556 0.130 0.000 0.304 170 H C -1.223 173.630 175.328 -0.792 0.000 1.040 170 H CA -0.542 55.067 56.048 -0.731 0.000 1.410 170 H CB 0.436 29.402 29.762 -1.326 0.000 1.529 170 H HN -0.042 nan 8.280 nan 0.000 0.509 171 W N 2.873 123.939 121.300 -0.390 0.000 2.647 171 W HA 0.626 5.362 4.660 0.127 0.000 0.353 171 W C -0.815 175.396 176.519 -0.512 0.000 1.080 171 W CA -0.708 56.423 57.345 -0.357 0.000 1.208 171 W CB 1.217 30.512 29.460 -0.276 0.000 1.396 171 W HN 0.322 nan 8.180 nan 0.000 0.573 172 F N 0.262 120.364 119.950 0.253 0.000 2.563 172 F HA 0.327 4.933 4.527 0.132 0.000 0.316 172 F C 1.288 177.149 175.800 0.102 0.000 1.076 172 F CA -0.829 57.272 58.000 0.168 0.000 0.921 172 F CB 1.885 40.940 39.000 0.091 0.000 1.209 172 F HN 0.395 nan 8.300 nan 0.000 0.462 173 T N -1.181 113.512 114.554 0.232 0.000 2.739 173 T HA 0.196 4.624 4.350 0.130 0.000 0.246 173 T C 0.368 174.887 174.700 -0.302 0.000 1.058 173 T CA 0.825 62.882 62.100 -0.072 0.000 1.184 173 T CB -0.254 68.517 68.868 -0.162 0.000 0.887 173 T HN 0.240 nan 8.240 nan 0.000 0.408 174 F N 1.526 121.542 119.950 0.111 0.000 2.541 174 F HA 0.631 5.234 4.527 0.126 0.000 0.331 174 F C 0.156 175.840 175.800 -0.193 0.000 1.057 174 F CA -1.406 56.549 58.000 -0.076 0.000 0.975 174 F CB 1.341 40.082 39.000 -0.431 0.000 1.246 174 F HN 0.178 nan 8.300 nan 0.000 0.484 175 N N 0.378 119.029 118.700 -0.081 0.000 2.399 175 N HA 0.222 5.040 4.740 0.130 0.000 0.280 175 N C -1.542 173.714 175.510 -0.423 0.000 1.008 175 N CA -0.381 52.431 53.050 -0.396 0.000 0.894 175 N CB 0.865 38.844 38.487 -0.846 0.000 1.273 175 N HN 0.601 nan 8.380 nan 0.000 0.486 176 Q N 1.637 121.185 119.800 -0.420 0.000 2.443 176 Q HA -0.146 4.272 4.340 0.130 0.000 0.337 176 Q C -1.663 174.019 176.000 -0.529 0.000 1.401 176 Q CA 0.334 55.906 55.803 -0.386 0.000 0.943 176 Q CB -0.774 27.827 28.738 -0.229 0.000 1.177 176 Q HN 0.672 nan 8.270 nan 0.000 0.394 177 P HA -0.239 nan 4.420 nan 0.000 0.219 177 P C 1.071 177.896 177.300 -0.792 0.000 1.146 177 P CA 1.134 63.462 63.100 -1.288 0.000 0.808 177 P CB -0.033 30.620 31.700 -1.744 0.000 0.779 178 R N -0.116 119.976 120.500 -0.680 0.000 2.091 178 R HA -0.111 4.307 4.340 0.130 0.000 0.238 178 R C 2.144 178.355 176.300 -0.149 0.000 1.136 178 R CA 1.332 57.294 56.100 -0.231 0.000 0.959 178 R CB -0.408 29.895 30.300 0.006 0.000 0.856 178 R HN 0.080 nan 8.270 nan 0.000 0.437 179 I N 0.456 120.894 120.570 -0.220 0.000 2.353 179 I HA -0.172 4.076 4.170 0.130 0.000 0.248 179 I C 2.389 178.340 176.117 -0.276 0.000 1.119 179 I CA 0.797 61.970 61.300 -0.213 0.000 1.417 179 I CB -0.912 36.951 38.000 -0.229 0.000 1.078 179 I HN 0.029 nan 8.210 nan 0.000 0.421 180 V N 1.653 121.368 119.914 -0.333 0.000 2.287 180 V HA -0.290 3.908 4.120 0.130 0.000 0.248 180 V C 2.872 178.973 176.094 0.012 0.000 1.053 180 V CA 2.005 64.173 62.300 -0.219 0.000 1.027 180 V CB -1.226 30.535 31.823 -0.103 0.000 0.646 180 V HN 0.451 nan 8.190 nan 0.000 0.447 181 A N -0.320 122.481 122.820 -0.031 0.000 1.877 181 A HA -0.185 4.213 4.320 0.130 0.000 0.216 181 A C 2.169 179.787 177.584 0.057 0.000 1.186 181 A CA 2.168 54.221 52.037 0.026 0.000 0.620 181 A CB -0.566 18.367 19.000 -0.111 0.000 0.822 181 A HN 0.459 nan 8.150 nan 0.000 0.443 182 L N -0.361 120.865 121.223 0.005 0.000 1.988 182 L HA -0.053 4.365 4.340 0.130 0.000 0.207 182 L C 2.263 179.140 176.870 0.011 0.000 1.071 182 L CA 1.847 56.724 54.840 0.060 0.000 0.744 182 L CB -0.404 41.724 42.059 0.116 0.000 0.893 182 L HN 0.381 nan 8.230 nan 0.000 0.433 183 L N -1.067 120.114 121.223 -0.069 0.000 2.209 183 L HA 0.063 4.481 4.340 0.130 0.000 0.207 183 L C 2.392 179.166 176.870 -0.161 0.000 1.094 183 L CA 0.845 55.613 54.840 -0.120 0.000 0.790 183 L CB -1.072 40.877 42.059 -0.184 0.000 0.932 183 L HN 0.451 nan 8.230 nan 0.000 0.447 184 G N -1.429 107.273 108.800 -0.162 0.000 2.494 184 G HA2 -0.171 3.867 3.960 0.130 0.000 0.216 184 G HA3 -0.171 3.867 3.960 0.130 0.000 0.216 184 G C 0.996 175.590 174.900 -0.510 0.000 1.140 184 G CA 0.412 45.307 45.100 -0.341 0.000 0.801 184 G HN 0.365 nan 8.290 nan 0.000 0.536 185 Y N -1.664 118.597 120.300 -0.066 0.000 2.476 185 Y HA 0.237 4.864 4.550 0.129 0.000 0.261 185 Y C 1.658 177.542 175.900 -0.027 0.000 1.077 185 Y CA -0.136 57.941 58.100 -0.039 0.000 1.240 185 Y CB 0.764 39.206 38.460 -0.030 0.000 1.317 185 Y HN 0.134 nan 8.280 nan 0.000 0.540 186 D N 0.102 120.563 120.400 0.102 0.000 2.735 186 D HA -0.047 4.671 4.640 0.130 0.000 0.267 186 D C 1.584 177.900 176.300 0.026 0.000 1.081 186 D CA 1.256 55.301 54.000 0.075 0.000 0.980 186 D CB 0.220 41.092 40.800 0.119 0.000 1.129 186 D HN 0.250 nan 8.370 nan 0.000 0.459 187 Q N -0.318 119.483 119.800 0.003 0.000 2.269 187 Q HA 0.187 4.605 4.340 0.130 0.000 0.201 187 Q C 1.001 176.980 176.000 -0.034 0.000 0.946 187 Q CA 0.779 56.570 55.803 -0.020 0.000 0.877 187 Q CB 0.417 29.138 28.738 -0.029 0.000 0.963 187 Q HN 0.477 nan 8.270 nan 0.000 0.472 188 G N 1.544 110.306 108.800 -0.064 0.000 2.221 188 G HA2 -0.297 3.741 3.960 0.130 0.000 0.265 188 G HA3 -0.297 3.741 3.960 0.130 0.000 0.265 188 G C 0.670 175.531 174.900 -0.065 0.000 1.041 188 G CA 0.818 45.863 45.100 -0.093 0.000 0.807 188 G HN 0.470 nan 8.290 nan 0.000 0.502 189 T N -3.783 110.732 114.554 -0.065 0.000 3.040 189 T HA 0.348 4.776 4.350 0.130 0.000 0.250 189 T C 0.693 175.351 174.700 -0.069 0.000 1.058 189 T CA 0.554 62.653 62.100 -0.003 0.000 0.988 189 T CB 0.648 69.526 68.868 0.018 0.000 0.993 189 T HN 0.259 nan 8.240 nan 0.000 0.519 190 N N 1.961 120.497 118.700 -0.273 0.000 2.328 190 N HA 0.544 5.362 4.740 0.130 0.000 0.299 190 N C -3.080 171.974 175.510 -0.759 0.000 1.179 190 N CA -2.137 50.521 53.050 -0.652 0.000 0.793 190 N CB 1.703 39.906 38.487 -0.472 0.000 1.366 190 N HN -0.009 nan 8.380 nan 0.000 0.493 191 P HA 0.105 nan 4.420 nan 0.000 0.266 191 P C -2.116 174.893 177.300 -0.484 0.000 1.195 191 P CA -0.747 61.922 63.100 -0.718 0.000 0.768 191 P CB 0.209 31.395 31.700 -0.857 0.000 0.838 192 P HA 0.055 nan 4.420 nan 0.000 0.256 192 P C -0.245 176.893 177.300 -0.269 0.000 1.384 192 P CA -0.054 62.858 63.100 -0.312 0.000 0.879 192 P CB -0.105 31.430 31.700 -0.275 0.000 1.403 193 K N -0.192 120.031 120.400 -0.295 0.000 3.162 193 K HA -0.160 4.238 4.320 0.130 0.000 0.268 193 K C -0.129 176.370 176.600 -0.169 0.000 1.062 193 K CA 0.468 56.656 56.287 -0.166 0.000 0.769 193 K CB -1.448 31.032 32.500 -0.032 0.000 1.274 193 K HN 0.412 nan 8.250 nan 0.000 0.478 194 R N 0.021 120.360 120.500 -0.268 0.000 2.474 194 R HA 0.656 5.074 4.340 0.130 0.000 0.295 194 R C 0.122 176.368 176.300 -0.090 0.000 0.980 194 R CA -0.090 55.906 56.100 -0.174 0.000 0.934 194 R CB 1.503 31.684 30.300 -0.197 0.000 1.101 194 R HN 0.533 nan 8.270 nan 0.000 0.469 195 C N -1.411 117.872 119.300 -0.028 0.000 3.165 195 C HA 0.259 4.797 4.460 0.130 0.000 0.345 195 C C 1.560 176.557 174.990 0.010 0.000 1.367 195 C CA -0.777 58.243 59.018 0.003 0.000 1.205 195 C CB 1.081 28.814 27.740 -0.012 0.000 1.447 195 C HN 0.805 nan 8.230 nan 0.000 0.451 196 T N 1.130 115.694 114.554 0.017 0.000 2.708 196 T HA -0.160 4.268 4.350 0.130 0.000 0.266 196 T C 1.597 176.300 174.700 0.005 0.000 1.037 196 T CA 2.336 64.445 62.100 0.015 0.000 1.146 196 T CB -0.371 68.507 68.868 0.017 0.000 0.865 196 T HN 0.914 nan 8.240 nan 0.000 0.435 197 K N 0.288 120.688 120.400 0.000 0.000 2.459 197 K HA 0.129 4.527 4.320 0.130 0.000 0.193 197 K C 0.510 177.106 176.600 -0.008 0.000 1.030 197 K CA 0.092 56.377 56.287 -0.004 0.000 1.026 197 K CB -0.389 32.108 32.500 -0.005 0.000 0.809 197 K HN 0.222 nan 8.250 nan 0.000 0.504 198 C N 1.747 121.040 119.300 -0.011 0.000 2.652 198 C HA 0.301 4.839 4.460 0.130 0.000 0.412 198 C C 2.098 177.076 174.990 -0.019 0.000 1.294 198 C CA -0.179 58.828 59.018 -0.019 0.000 2.127 198 C CB 0.811 28.533 27.740 -0.030 0.000 2.691 198 C HN 0.629 nan 8.230 nan 0.000 0.615 199 A N 2.593 125.400 122.820 -0.022 0.000 1.940 199 A HA -0.054 4.344 4.320 0.130 0.000 0.219 199 A C 2.195 179.764 177.584 -0.025 0.000 1.176 199 A CA 2.146 54.170 52.037 -0.022 0.000 0.631 199 A CB -0.729 18.257 19.000 -0.024 0.000 0.814 199 A HN 1.141 nan 8.150 nan 0.000 0.446 200 A N -1.644 121.157 122.820 -0.032 0.000 2.168 200 A HA 0.429 4.827 4.320 0.130 0.000 0.215 200 A C 1.549 179.117 177.584 -0.028 0.000 1.152 200 A CA 1.534 53.549 52.037 -0.037 0.000 0.716 200 A CB -1.073 17.893 19.000 -0.056 0.000 0.794 200 A HN 2.191 nan 8.150 nan 0.000 0.465 201 G N -3.089 105.699 108.800 -0.020 0.000 2.631 201 G HA2 0.497 4.535 3.960 0.130 0.000 0.504 201 G HA3 0.497 4.535 3.960 0.130 0.000 0.504 201 G C 0.413 175.313 174.900 -0.001 0.000 1.306 201 G CA -0.142 44.954 45.100 -0.007 0.000 0.897 201 G HN 2.453 nan 8.290 nan 0.000 0.520 202 G N -0.895 107.918 108.800 0.021 0.000 2.347 202 G HA2 0.507 4.545 3.960 0.130 0.000 0.341 202 G HA3 0.507 4.545 3.960 0.130 0.000 0.341 202 G C -1.168 173.761 174.900 0.050 0.000 1.287 202 G CA 0.448 45.576 45.100 0.047 0.000 0.984 202 G HN 2.410 nan 8.290 nan 0.000 0.526 203 N N -0.756 117.987 118.700 0.072 0.000 2.752 203 N HA 0.364 5.182 4.740 0.130 0.000 0.268 203 N C 0.749 176.310 175.510 0.086 0.000 1.190 203 N CA 0.201 53.291 53.050 0.066 0.000 0.897 203 N CB 1.467 39.991 38.487 0.062 0.000 1.515 203 N HN 0.450 nan 8.380 nan 0.000 0.567 204 S N 1.179 116.922 115.700 0.072 0.000 2.474 204 S HA -0.030 4.518 4.470 0.130 0.000 0.235 204 S C 1.622 176.286 174.600 0.106 0.000 0.997 204 S CA 1.091 59.339 58.200 0.080 0.000 0.949 204 S CB 0.162 63.393 63.200 0.052 0.000 0.766 204 S HN 0.682 nan 8.310 nan 0.000 0.517 205 A N 1.196 124.086 122.820 0.116 0.000 2.132 205 A HA 0.075 4.473 4.320 0.130 0.000 0.213 205 A C 2.181 179.920 177.584 0.258 0.000 1.154 205 A CA 1.334 53.476 52.037 0.175 0.000 0.753 205 A CB -0.375 18.694 19.000 0.114 0.000 0.826 205 A HN 0.579 nan 8.150 nan 0.000 0.469 206 T N -4.084 110.583 114.554 0.189 0.000 3.058 206 T HA 0.137 4.565 4.350 0.130 0.000 0.247 206 T C 1.520 176.318 174.700 0.164 0.000 0.987 206 T CA 0.628 62.847 62.100 0.198 0.000 1.062 206 T CB -0.226 68.703 68.868 0.101 0.000 1.048 206 T HN 0.354 nan 8.240 nan 0.000 0.468 207 E N 2.316 122.576 120.200 0.101 0.000 2.077 207 E HA -0.036 4.392 4.350 0.130 0.000 0.193 207 E C -0.721 175.834 176.600 -0.075 0.000 0.989 207 E CA 1.345 57.767 56.400 0.036 0.000 0.800 207 E CB -1.070 28.716 29.700 0.145 0.000 0.746 207 E HN 0.447 nan 8.360 nan 0.000 0.452 208 P HA -0.176 nan 4.420 nan 0.000 0.216 208 P C 0.711 177.939 177.300 -0.120 0.000 1.150 208 P CA 1.284 64.281 63.100 -0.171 0.000 0.837 208 P CB -0.094 31.411 31.700 -0.325 0.000 0.786 209 Y N -1.287 119.090 120.300 0.128 0.000 2.263 209 Y HA -0.055 4.574 4.550 0.132 0.000 0.292 209 Y C 2.331 178.251 175.900 0.034 0.000 1.130 209 Y CA 0.665 58.856 58.100 0.152 0.000 1.179 209 Y CB -1.261 37.205 38.460 0.011 0.000 0.998 209 Y HN -0.101 nan 8.280 nan 0.000 0.532 210 I N -1.074 119.550 120.570 0.091 0.000 2.179 210 I HA -0.272 3.976 4.170 0.130 0.000 0.242 210 I C 2.156 178.242 176.117 -0.051 0.000 1.088 210 I CA 1.030 62.333 61.300 0.005 0.000 1.357 210 I CB -0.543 37.435 38.000 -0.037 0.000 1.051 210 I HN 0.018 nan 8.210 nan 0.000 0.409 211 V N 1.026 120.822 119.914 -0.197 0.000 2.295 211 V HA -0.318 3.880 4.120 0.130 0.000 0.246 211 V C 2.720 178.688 176.094 -0.210 0.000 1.049 211 V CA 2.079 64.180 62.300 -0.333 0.000 1.024 211 V CB -1.035 30.415 31.823 -0.622 0.000 0.648 211 V HN 0.507 nan 8.190 nan 0.000 0.447 212 A N -0.777 121.964 122.820 -0.132 0.000 1.908 212 A HA -0.320 4.078 4.320 0.130 0.000 0.218 212 A C 2.092 179.673 177.584 -0.005 0.000 1.181 212 A CA 2.409 54.337 52.037 -0.182 0.000 0.627 212 A CB -0.887 17.631 19.000 -0.803 0.000 0.818 212 A HN 0.712 nan 8.150 nan 0.000 0.445 213 H N 0.418 119.477 119.070 -0.019 0.000 2.352 213 H HA -0.092 4.541 4.556 0.130 0.000 0.299 213 H C 1.972 177.311 175.328 0.018 0.000 1.097 213 H CA 2.073 58.145 56.048 0.039 0.000 1.311 213 H CB -0.032 29.721 29.762 -0.015 0.000 1.377 213 H HN 0.429 nan 8.280 nan 0.000 0.504 214 N N -0.351 118.351 118.700 0.002 0.000 2.244 214 N HA -0.130 4.688 4.740 0.130 0.000 0.183 214 N C 1.771 177.177 175.510 -0.173 0.000 1.016 214 N CA 0.922 53.935 53.050 -0.062 0.000 0.866 214 N CB -0.449 38.018 38.487 -0.034 0.000 0.980 214 N HN 0.360 nan 8.380 nan 0.000 0.430 215 F N 1.136 120.858 119.950 -0.380 0.000 2.134 215 F HA -0.054 4.551 4.527 0.129 0.000 0.299 215 F C 2.215 177.818 175.800 -0.328 0.000 1.097 215 F CA 0.576 58.097 58.000 -0.797 0.000 1.264 215 F CB -0.169 38.208 39.000 -1.038 0.000 1.001 215 F HN -0.041 nan 8.300 nan 0.000 0.479 216 L N -0.357 120.900 121.223 0.056 0.000 2.046 216 L HA -0.247 4.171 4.340 0.130 0.000 0.208 216 L C 2.290 179.244 176.870 0.139 0.000 1.077 216 L CA 1.155 56.065 54.840 0.117 0.000 0.747 216 L CB -0.661 41.484 42.059 0.144 0.000 0.896 216 L HN 0.182 nan 8.230 nan 0.000 0.432 217 L N -1.289 119.979 121.223 0.074 0.000 2.093 217 L HA -0.170 4.248 4.340 0.130 0.000 0.208 217 L C 2.662 179.625 176.870 0.156 0.000 1.085 217 L CA 0.943 55.836 54.840 0.087 0.000 0.755 217 L CB -0.445 41.630 42.059 0.026 0.000 0.904 217 L HN 0.192 nan 8.230 nan 0.000 0.435 218 S N -1.385 114.439 115.700 0.207 0.000 2.368 218 S HA -0.226 4.322 4.470 0.130 0.000 0.224 218 S C 1.880 176.751 174.600 0.452 0.000 1.029 218 S CA 1.237 59.648 58.200 0.352 0.000 0.988 218 S CB -0.355 63.093 63.200 0.414 0.000 0.838 218 S HN 0.532 nan 8.310 nan 0.000 0.462 219 H N 1.971 121.285 119.070 0.408 0.000 2.290 219 H HA -0.030 4.603 4.556 0.129 0.000 0.298 219 H C 2.080 177.524 175.328 0.193 0.000 1.087 219 H CA 1.853 58.102 56.048 0.336 0.000 1.291 219 H CB -0.554 29.376 29.762 0.279 0.000 1.369 219 H HN 0.305 nan 8.280 nan 0.000 0.492 220 A N 0.829 123.733 122.820 0.141 0.000 1.902 220 A HA -0.066 4.332 4.320 0.130 0.000 0.217 220 A C 2.625 180.209 177.584 0.001 0.000 1.181 220 A CA 1.740 53.796 52.037 0.032 0.000 0.623 220 A CB -1.360 17.674 19.000 0.057 0.000 0.818 220 A HN 0.659 nan 8.150 nan 0.000 0.443 221 A N -0.187 122.675 122.820 0.070 0.000 1.902 221 A HA 0.171 4.569 4.320 0.130 0.000 0.217 221 A C 2.492 180.112 177.584 0.059 0.000 1.181 221 A CA 2.069 54.149 52.037 0.072 0.000 0.623 221 A CB -0.949 18.120 19.000 0.115 0.000 0.818 221 A HN 1.023 nan 8.150 nan 0.000 0.443 222 A N -0.675 122.197 122.820 0.087 0.000 1.898 222 A HA 0.055 4.452 4.320 0.130 0.000 0.216 222 A C 2.218 179.827 177.584 0.042 0.000 1.181 222 A CA 1.643 53.716 52.037 0.060 0.000 0.620 222 A CB -0.853 18.194 19.000 0.077 0.000 0.819 222 A HN 0.359 nan 8.150 nan 0.000 0.442 223 V N -0.023 119.824 119.914 -0.112 0.000 2.343 223 V HA -0.245 3.953 4.120 0.130 0.000 0.247 223 V C 3.067 179.130 176.094 -0.051 0.000 1.051 223 V CA 1.866 64.078 62.300 -0.146 0.000 1.036 223 V CB -1.234 30.421 31.823 -0.279 0.000 0.654 223 V HN 0.608 nan 8.190 nan 0.000 0.451 224 A N 0.420 123.215 122.820 -0.042 0.000 1.908 224 A HA -0.302 4.095 4.320 0.130 0.000 0.218 224 A C 2.301 179.872 177.584 -0.022 0.000 1.181 224 A CA 2.397 54.415 52.037 -0.031 0.000 0.627 224 A CB -0.557 18.430 19.000 -0.022 0.000 0.818 224 A HN 0.477 nan 8.150 nan 0.000 0.445 225 R N -1.401 119.111 120.500 0.021 0.000 2.081 225 R HA -0.166 4.252 4.340 0.130 0.000 0.235 225 R C 1.931 178.261 176.300 0.051 0.000 1.131 225 R CA 2.085 58.214 56.100 0.049 0.000 0.960 225 R CB -1.141 29.233 30.300 0.124 0.000 0.856 225 R HN 0.580 nan 8.270 nan 0.000 0.436 226 Y N 0.820 121.052 120.300 -0.113 0.000 2.097 226 Y HA -0.208 4.421 4.550 0.132 0.000 0.282 226 Y C 2.069 177.822 175.900 -0.245 0.000 1.152 226 Y CA 2.271 60.149 58.100 -0.371 0.000 1.136 226 Y CB -0.139 37.820 38.460 -0.835 0.000 0.975 226 Y HN 0.038 nan 8.280 nan 0.000 0.498 227 R N -0.962 119.451 120.500 -0.146 0.000 2.092 227 R HA -0.114 4.304 4.340 0.130 0.000 0.231 227 R C 2.238 178.406 176.300 -0.219 0.000 1.119 227 R CA 1.902 57.894 56.100 -0.181 0.000 0.970 227 R CB -0.566 29.686 30.300 -0.081 0.000 0.864 227 R HN 0.531 nan 8.270 nan 0.000 0.440 228 T N -1.780 112.662 114.554 -0.187 0.000 3.014 228 T HA 0.026 4.454 4.350 0.130 0.000 0.263 228 T C 1.778 176.322 174.700 -0.259 0.000 1.078 228 T CA 0.695 62.686 62.100 -0.183 0.000 1.135 228 T CB 0.240 69.031 68.868 -0.129 0.000 0.895 228 T HN 0.141 nan 8.240 nan 0.000 0.480 229 K N -1.074 119.108 120.400 -0.364 0.000 2.367 229 K HA 0.230 4.628 4.320 0.130 0.000 0.198 229 K C 1.095 177.223 176.600 -0.787 0.000 1.132 229 K CA 0.015 55.953 56.287 -0.582 0.000 0.941 229 K CB 0.454 32.526 32.500 -0.713 0.000 1.052 229 K HN 0.324 nan 8.250 nan 0.000 0.507 230 Y N 0.236 120.258 120.300 -0.462 0.000 2.535 230 Y HA 0.164 4.794 4.550 0.132 0.000 0.264 230 Y C 2.202 177.682 175.900 -0.699 0.000 1.087 230 Y CA -0.061 57.698 58.100 -0.568 0.000 1.285 230 Y CB 0.225 38.293 38.460 -0.654 0.000 1.200 230 Y HN 0.046 nan 8.280 nan 0.000 0.514 231 Q N 1.230 120.578 119.800 -0.752 0.000 2.124 231 Q HA -0.158 4.260 4.340 0.130 0.000 0.202 231 Q C 2.232 178.070 176.000 -0.269 0.000 0.977 231 Q CA 1.520 56.968 55.803 -0.592 0.000 0.850 231 Q CB -0.109 28.367 28.738 -0.438 0.000 0.901 231 Q HN 0.473 nan 8.270 nan 0.000 0.429 232 A N 0.847 123.528 122.820 -0.231 0.000 1.883 232 A HA -0.153 4.245 4.320 0.130 0.000 0.217 232 A C 2.285 179.803 177.584 -0.111 0.000 1.186 232 A CA 2.316 54.265 52.037 -0.147 0.000 0.624 232 A CB -0.859 18.057 19.000 -0.139 0.000 0.822 232 A HN 0.526 nan 8.150 nan 0.000 0.444 233 A N -1.302 121.449 122.820 -0.114 0.000 1.898 233 A HA -0.063 4.335 4.320 0.130 0.000 0.214 233 A C 2.118 179.678 177.584 -0.040 0.000 1.183 233 A CA 1.386 53.385 52.037 -0.064 0.000 0.622 233 A CB -0.378 18.593 19.000 -0.048 0.000 0.824 233 A HN 0.625 nan 8.150 nan 0.000 0.444 234 Q N -1.634 118.138 119.800 -0.047 0.000 2.250 234 Q HA -0.007 4.411 4.340 0.130 0.000 0.200 234 Q C -0.247 175.764 176.000 0.019 0.000 0.941 234 Q CA 0.415 56.226 55.803 0.014 0.000 0.872 234 Q CB 0.220 29.003 28.738 0.076 0.000 0.965 234 Q HN 0.533 nan 8.270 nan 0.000 0.480 235 Q N -0.645 119.146 119.800 -0.015 0.000 2.468 235 Q HA -0.158 4.260 4.340 0.130 0.000 0.289 235 Q C -0.033 175.973 176.000 0.010 0.000 1.299 235 Q CA 1.001 56.800 55.803 -0.008 0.000 0.838 235 Q CB -2.040 26.685 28.738 -0.022 0.000 1.195 235 Q HN 0.494 nan 8.270 nan 0.000 0.456 236 G N -0.291 108.577 108.800 0.113 0.000 2.795 236 G HA2 0.710 4.748 3.960 0.130 0.000 0.267 236 G HA3 0.710 4.748 3.960 0.130 0.000 0.267 236 G C -0.427 174.464 174.900 -0.015 0.000 1.362 236 G CA -0.635 44.473 45.100 0.014 0.000 1.048 236 G HN 0.026 nan 8.290 nan 0.000 0.547 237 K N -1.375 118.892 120.400 -0.222 0.000 2.477 237 K HA 0.618 5.016 4.320 0.130 0.000 0.255 237 K C -1.657 174.669 176.600 -0.458 0.000 0.952 237 K CA -0.677 55.416 56.287 -0.324 0.000 0.826 237 K CB 2.996 35.337 32.500 -0.266 0.000 1.331 237 K HN 0.236 nan 8.250 nan 0.000 0.437 238 V N 1.209 120.771 119.914 -0.586 0.000 2.577 238 V HA 0.616 4.814 4.120 0.130 0.000 0.303 238 V C 0.042 175.833 176.094 -0.506 0.000 1.042 238 V CA -0.662 61.349 62.300 -0.483 0.000 0.872 238 V CB 1.613 33.136 31.823 -0.499 0.000 0.998 238 V HN 1.010 nan 8.190 nan 0.000 0.423 239 G N 3.060 111.641 108.800 -0.365 0.000 3.262 239 G HA2 0.892 4.930 3.960 0.130 0.000 0.229 239 G HA3 0.892 4.930 3.960 0.130 0.000 0.229 239 G C -1.371 173.747 174.900 0.363 0.000 1.280 239 G CA -0.657 44.418 45.100 -0.042 0.000 0.951 239 G HN 0.691 nan 8.290 nan 0.000 0.589 240 I N -1.061 119.751 120.570 0.403 0.000 2.913 240 I HA 0.554 4.802 4.170 0.130 0.000 0.302 240 I C -1.406 174.789 176.117 0.129 0.000 1.246 240 I CA -0.924 60.501 61.300 0.209 0.000 1.010 240 I CB 2.401 40.288 38.000 -0.188 0.000 1.259 240 I HN 0.284 nan 8.210 nan 0.000 0.434 241 V N 7.184 127.047 119.914 -0.084 0.000 2.384 241 V HA 0.497 4.695 4.120 0.130 0.000 0.287 241 V C -0.395 175.547 176.094 -0.253 0.000 1.020 241 V CA -0.414 61.737 62.300 -0.248 0.000 0.850 241 V CB 1.418 32.970 31.823 -0.452 0.000 0.987 241 V HN 0.427 nan 8.190 nan 0.000 0.436 242 L N 4.999 126.114 121.223 -0.180 0.000 2.365 242 L HA 0.581 4.999 4.340 0.130 0.000 0.273 242 L C -0.241 176.619 176.870 -0.016 0.000 1.000 242 L CA -0.847 53.887 54.840 -0.176 0.000 0.819 242 L CB 2.135 44.113 42.059 -0.134 0.000 1.284 242 L HN 0.662 nan 8.230 nan 0.000 0.418 243 D N 1.697 122.112 120.400 0.024 0.000 2.345 243 D HA 0.196 4.914 4.640 0.130 0.000 0.247 243 D C -1.007 175.590 176.300 0.494 0.000 1.108 243 D CA -0.059 54.075 54.000 0.223 0.000 0.894 243 D CB 2.267 43.185 40.800 0.197 0.000 1.203 243 D HN 0.180 nan 8.370 nan 0.000 0.430 244 F N 1.980 122.072 119.950 0.236 0.000 2.745 244 F HA 0.291 4.894 4.527 0.128 0.000 0.343 244 F C -1.496 174.309 175.800 0.009 0.000 1.196 244 F CA -1.368 56.696 58.000 0.106 0.000 1.021 244 F CB 0.990 40.089 39.000 0.164 0.000 1.297 244 F HN 0.189 nan 8.300 nan 0.000 0.486 245 N N 4.689 123.301 118.700 -0.146 0.000 2.443 245 N HA 0.127 4.945 4.740 0.130 0.000 0.295 245 N C -0.548 174.555 175.510 -0.679 0.000 1.076 245 N CA -0.346 52.526 53.050 -0.298 0.000 0.919 245 N CB 1.859 40.292 38.487 -0.091 0.000 1.176 245 N HN 0.741 nan 8.380 nan 0.000 0.487 246 W N 2.525 123.366 121.300 -0.764 0.000 2.170 246 W HA 0.165 4.902 4.660 0.128 0.000 0.336 246 W C -1.147 174.964 176.519 -0.681 0.000 1.283 246 W CA -0.058 56.863 57.345 -0.707 0.000 1.224 246 W CB 0.444 29.618 29.460 -0.476 0.000 1.132 246 W HN 0.438 nan 8.180 nan 0.000 0.571 247 Y N 3.228 122.833 120.300 -1.158 0.000 2.361 247 Y HA 0.186 4.814 4.550 0.130 0.000 0.337 247 Y C -0.450 174.795 175.900 -1.093 0.000 0.965 247 Y CA -0.948 56.674 58.100 -0.798 0.000 1.091 247 Y CB 1.922 40.135 38.460 -0.413 0.000 1.182 247 Y HN 0.355 nan 8.280 nan 0.000 0.450 248 E N 2.159 122.207 120.200 -0.254 0.000 2.199 248 E HA 0.721 5.149 4.350 0.130 0.000 0.265 248 E C -1.008 175.727 176.600 0.225 0.000 0.882 248 E CA -0.734 55.733 56.400 0.113 0.000 0.759 248 E CB 1.343 31.355 29.700 0.520 0.000 1.148 248 E HN 0.714 nan 8.360 nan 0.000 0.412 249 A N 4.159 127.081 122.820 0.169 0.000 2.540 249 A HA 0.052 4.450 4.320 0.130 0.000 0.239 249 A C 0.914 178.595 177.584 0.162 0.000 1.061 249 A CA -0.146 51.972 52.037 0.136 0.000 0.758 249 A CB 0.150 19.207 19.000 0.095 0.000 0.991 249 A HN 0.874 nan 8.150 nan 0.000 0.502 250 L N 2.694 123.970 121.223 0.089 0.000 2.131 250 L HA 0.008 4.426 4.340 0.130 0.000 0.210 250 L C 1.204 178.033 176.870 -0.069 0.000 1.092 250 L CA 2.541 57.358 54.840 -0.039 0.000 0.759 250 L CB -0.508 41.514 42.059 -0.062 0.000 0.903 250 L HN 0.999 nan 8.230 nan 0.000 0.435 251 S N -2.932 112.760 115.700 -0.014 0.000 2.671 251 S HA 0.286 4.834 4.470 0.130 0.000 0.277 251 S C 0.149 174.758 174.600 0.016 0.000 1.165 251 S CA -0.363 57.829 58.200 -0.013 0.000 0.822 251 S CB 0.726 63.912 63.200 -0.023 0.000 1.150 251 S HN 0.068 nan 8.310 nan 0.000 0.479 252 N N 1.308 120.017 118.700 0.014 0.000 2.370 252 N HA 0.141 4.959 4.740 0.130 0.000 0.198 252 N C 0.425 175.949 175.510 0.023 0.000 1.156 252 N CA 0.375 53.441 53.050 0.027 0.000 0.839 252 N CB -0.162 38.339 38.487 0.024 0.000 0.989 252 N HN 0.733 nan 8.380 nan 0.000 0.468 253 S N -1.865 113.845 115.700 0.016 0.000 2.568 253 S HA -0.000 4.548 4.470 0.130 0.000 0.282 253 S C 1.404 176.016 174.600 0.020 0.000 1.338 253 S CA -0.143 58.065 58.200 0.014 0.000 1.045 253 S CB 0.846 64.050 63.200 0.007 0.000 0.873 253 S HN 0.214 nan 8.310 nan 0.000 0.516 254 T N 2.018 116.584 114.554 0.019 0.000 2.699 254 T HA -0.195 4.233 4.350 0.130 0.000 0.268 254 T C 1.788 176.500 174.700 0.021 0.000 1.036 254 T CA 2.000 64.113 62.100 0.022 0.000 1.147 254 T CB -0.587 68.292 68.868 0.018 0.000 0.862 254 T HN 0.963 nan 8.240 nan 0.000 0.446 255 E N 1.110 121.319 120.200 0.015 0.000 2.107 255 E HA -0.156 4.272 4.350 0.130 0.000 0.191 255 E C 1.477 178.085 176.600 0.013 0.000 0.982 255 E CA 1.318 57.725 56.400 0.012 0.000 0.809 255 E CB -0.199 29.505 29.700 0.007 0.000 0.756 255 E HN 0.304 nan 8.360 nan 0.000 0.459 256 D N 0.781 121.190 120.400 0.015 0.000 2.149 256 D HA -0.121 4.597 4.640 0.130 0.000 0.201 256 D C 2.102 178.420 176.300 0.030 0.000 0.972 256 D CA 0.858 54.870 54.000 0.020 0.000 0.835 256 D CB -0.179 40.632 40.800 0.018 0.000 0.966 256 D HN 0.199 nan 8.370 nan 0.000 0.476 257 Q N 0.448 120.270 119.800 0.037 0.000 2.084 257 Q HA -0.045 4.373 4.340 0.130 0.000 0.202 257 Q C 2.192 178.216 176.000 0.040 0.000 0.978 257 Q CA 1.127 56.959 55.803 0.048 0.000 0.844 257 Q CB -0.358 28.414 28.738 0.057 0.000 0.898 257 Q HN 0.251 nan 8.270 nan 0.000 0.426 258 A N 1.077 123.916 122.820 0.032 0.000 1.902 258 A HA -0.074 4.324 4.320 0.130 0.000 0.217 258 A C 2.343 179.936 177.584 0.015 0.000 1.181 258 A CA 1.830 53.883 52.037 0.028 0.000 0.623 258 A CB -0.632 18.383 19.000 0.025 0.000 0.818 258 A HN 0.364 nan 8.150 nan 0.000 0.443 259 A N -0.032 122.792 122.820 0.007 0.000 1.877 259 A HA 0.144 4.542 4.320 0.130 0.000 0.216 259 A C 2.531 180.094 177.584 -0.034 0.000 1.186 259 A CA 2.181 54.214 52.037 -0.008 0.000 0.620 259 A CB -1.111 17.888 19.000 -0.001 0.000 0.822 259 A HN 1.088 nan 8.150 nan 0.000 0.443 260 A N -1.050 121.756 122.820 -0.024 0.000 1.908 260 A HA -0.225 4.173 4.320 0.130 0.000 0.218 260 A C 2.164 179.686 177.584 -0.104 0.000 1.181 260 A CA 2.245 54.244 52.037 -0.063 0.000 0.627 260 A CB -0.513 18.464 19.000 -0.038 0.000 0.818 260 A HN 0.542 nan 8.150 nan 0.000 0.445 261 Q N -0.149 119.628 119.800 -0.039 0.000 2.079 261 Q HA -0.073 4.345 4.340 0.130 0.000 0.200 261 Q C 2.172 178.162 176.000 -0.018 0.000 0.974 261 Q CA 1.689 57.489 55.803 -0.005 0.000 0.840 261 Q CB -0.316 28.459 28.738 0.063 0.000 0.898 261 Q HN 0.645 nan 8.270 nan 0.000 0.430 262 R N -0.507 119.981 120.500 -0.020 0.000 2.091 262 R HA -0.115 4.303 4.340 0.130 0.000 0.238 262 R C 2.186 178.407 176.300 -0.131 0.000 1.136 262 R CA 1.243 57.346 56.100 0.005 0.000 0.959 262 R CB -0.524 29.791 30.300 0.026 0.000 0.856 262 R HN 0.363 nan 8.270 nan 0.000 0.437 263 A N 1.214 123.864 122.820 -0.283 0.000 1.908 263 A HA -0.201 4.197 4.320 0.130 0.000 0.218 263 A C 2.125 179.380 177.584 -0.548 0.000 1.181 263 A CA 1.384 53.025 52.037 -0.660 0.000 0.627 263 A CB -0.397 18.079 19.000 -0.874 0.000 0.818 263 A HN 0.258 nan 8.150 nan 0.000 0.445 264 R N -0.402 119.969 120.500 -0.214 0.000 2.081 264 R HA -0.119 4.299 4.340 0.130 0.000 0.235 264 R C 1.709 178.019 176.300 0.017 0.000 1.131 264 R CA 1.478 57.585 56.100 0.012 0.000 0.960 264 R CB -0.420 29.794 30.300 -0.144 0.000 0.856 264 R HN 0.474 nan 8.270 nan 0.000 0.436 265 D N 0.054 120.446 120.400 -0.014 0.000 2.117 265 D HA -0.143 4.575 4.640 0.130 0.000 0.197 265 D C 1.608 177.810 176.300 -0.162 0.000 0.987 265 D CA 1.251 55.239 54.000 -0.021 0.000 0.829 265 D CB -0.153 40.620 40.800 -0.046 0.000 0.961 265 D HN 0.125 nan 8.370 nan 0.000 0.460 266 F N -0.444 119.214 119.950 -0.485 0.000 2.407 266 F HA -0.027 4.577 4.527 0.129 0.000 0.299 266 F C 2.293 177.905 175.800 -0.313 0.000 1.097 266 F CA 0.779 58.353 58.000 -0.709 0.000 1.422 266 F CB -0.023 37.915 39.000 -1.769 0.000 1.067 266 F HN 0.099 nan 8.300 nan 0.000 0.539 267 H N -1.398 117.605 119.070 -0.111 0.000 2.316 267 H HA 0.033 4.666 4.556 0.129 0.000 0.314 267 H C 1.946 177.486 175.328 0.354 0.000 1.057 267 H CA 1.364 57.590 56.048 0.298 0.000 1.402 267 H CB 0.084 30.117 29.762 0.453 0.000 1.443 267 H HN 0.075 nan 8.280 nan 0.000 0.559 268 I N 0.060 120.844 120.570 0.357 0.000 3.172 268 I HA 0.201 4.449 4.170 0.130 0.000 0.278 268 I C 2.325 178.531 176.117 0.148 0.000 1.174 268 I CA 1.076 62.451 61.300 0.126 0.000 1.445 268 I CB -0.289 37.370 38.000 -0.569 0.000 1.175 268 I HN 0.392 nan 8.210 nan 0.000 0.447 269 G N 0.136 109.037 108.800 0.169 0.000 2.442 269 G HA2 -0.323 3.715 3.960 0.130 0.000 0.219 269 G HA3 -0.323 3.715 3.960 0.130 0.000 0.219 269 G C 1.483 176.503 174.900 0.200 0.000 1.141 269 G CA 0.764 45.986 45.100 0.203 0.000 0.763 269 G HN 0.506 nan 8.290 nan 0.000 0.554 270 W N 1.013 122.281 121.300 -0.053 0.000 2.305 270 W HA -0.160 4.578 4.660 0.130 0.000 0.308 270 W C 1.963 178.289 176.519 -0.321 0.000 1.226 270 W CA 1.317 58.548 57.345 -0.190 0.000 1.253 270 W CB -0.583 28.687 29.460 -0.317 0.000 1.146 270 W HN 0.403 nan 8.180 nan 0.000 0.507 271 Y N -1.973 118.413 120.300 0.144 0.000 2.500 271 Y HA 0.102 4.732 4.550 0.133 0.000 0.284 271 Y C 2.488 178.309 175.900 -0.131 0.000 1.118 271 Y CA 0.642 58.701 58.100 -0.068 0.000 1.241 271 Y CB -0.914 37.432 38.460 -0.188 0.000 1.171 271 Y HN -0.261 nan 8.280 nan 0.000 0.540 272 L N -0.108 121.089 121.223 -0.044 0.000 2.109 272 L HA -0.168 4.250 4.340 0.130 0.000 0.207 272 L C 1.707 178.388 176.870 -0.315 0.000 1.086 272 L CA 1.216 55.861 54.840 -0.324 0.000 0.760 272 L CB -0.307 41.320 42.059 -0.721 0.000 0.910 272 L HN 0.312 nan 8.230 nan 0.000 0.437 273 D N 0.018 120.353 120.400 -0.110 0.000 2.097 273 D HA -0.146 4.572 4.640 0.130 0.000 0.195 273 D C -0.533 175.604 176.300 -0.273 0.000 0.989 273 D CA 1.429 55.370 54.000 -0.099 0.000 0.827 273 D CB -1.079 39.702 40.800 -0.031 0.000 0.966 273 D HN 0.268 nan 8.370 nan 0.000 0.456 274 P HA -0.099 nan 4.420 nan 0.000 0.215 274 P C 1.838 178.947 177.300 -0.318 0.000 1.157 274 P CA 0.833 63.706 63.100 -0.377 0.000 0.868 274 P CB -0.061 31.405 31.700 -0.390 0.000 0.788 275 L N -1.679 119.408 121.223 -0.228 0.000 2.141 275 L HA -0.116 4.302 4.340 0.130 0.000 0.209 275 L C 2.079 178.857 176.870 -0.153 0.000 1.094 275 L CA 1.084 55.815 54.840 -0.182 0.000 0.763 275 L CB -0.467 41.492 42.059 -0.166 0.000 0.908 275 L HN -0.017 nan 8.230 nan 0.000 0.437 276 I N -1.057 119.418 120.570 -0.158 0.000 3.172 276 I HA -0.018 4.230 4.170 0.130 0.000 0.278 276 I C 1.383 177.462 176.117 -0.063 0.000 1.174 276 I CA 0.879 62.129 61.300 -0.082 0.000 1.445 276 I CB -0.582 37.400 38.000 -0.031 0.000 1.175 276 I HN 0.277 nan 8.210 nan 0.000 0.447 277 N N 0.569 119.193 118.700 -0.127 0.000 2.197 277 N HA 0.121 4.939 4.740 0.130 0.000 0.201 277 N C 1.303 176.718 175.510 -0.158 0.000 1.148 277 N CA 0.892 53.861 53.050 -0.136 0.000 0.883 277 N CB 1.088 39.447 38.487 -0.214 0.000 1.012 277 N HN 0.349 nan 8.380 nan 0.000 0.507 278 G N 1.558 110.213 108.800 -0.242 0.000 2.176 278 G HA2 -0.262 3.776 3.960 0.130 0.000 0.252 278 G HA3 -0.262 3.776 3.960 0.130 0.000 0.252 278 G C -0.318 174.485 174.900 -0.161 0.000 1.024 278 G CA 1.038 45.993 45.100 -0.242 0.000 0.755 278 G HN 0.747 nan 8.290 nan 0.000 0.507 279 H N -3.709 115.277 119.070 -0.140 0.000 3.042 279 H HA 0.666 5.300 4.556 0.131 0.000 0.346 279 H C -0.554 174.788 175.328 0.022 0.000 1.294 279 H CA -1.667 54.362 56.048 -0.032 0.000 1.141 279 H CB 0.288 30.077 29.762 0.045 0.000 1.872 279 H HN 0.067 nan 8.280 nan 0.000 0.541 280 Y N 0.794 121.306 120.300 0.353 0.000 2.426 280 Y HA 0.247 4.875 4.550 0.129 0.000 0.344 280 Y C -1.940 174.110 175.900 0.251 0.000 1.256 280 Y CA -1.987 56.257 58.100 0.240 0.000 1.451 280 Y CB 0.101 38.675 38.460 0.189 0.000 1.342 280 Y HN 0.563 nan 8.280 nan 0.000 0.600 281 P HA -0.070 nan 4.420 nan 0.000 0.264 281 P C 0.225 177.588 177.300 0.105 0.000 1.183 281 P CA 0.178 63.380 63.100 0.171 0.000 0.763 281 P CB 0.686 32.387 31.700 0.000 0.000 0.807 282 Q N 3.424 123.285 119.800 0.102 0.000 2.112 282 Q HA -0.200 4.218 4.340 0.130 0.000 0.206 282 Q C 1.574 177.561 176.000 -0.023 0.000 0.987 282 Q CA 1.841 57.660 55.803 0.027 0.000 0.858 282 Q CB -1.092 27.652 28.738 0.011 0.000 0.905 282 Q HN 0.431 nan 8.270 nan 0.000 0.420 283 I N -0.566 119.979 120.570 -0.042 0.000 2.361 283 I HA -0.213 4.035 4.170 0.130 0.000 0.251 283 I C 1.838 177.871 176.117 -0.140 0.000 1.133 283 I CA 1.366 62.638 61.300 -0.047 0.000 1.413 283 I CB -0.122 37.881 38.000 0.005 0.000 1.073 283 I HN 0.317 nan 8.210 nan 0.000 0.424 284 M N -0.918 118.469 119.600 -0.354 0.000 2.132 284 M HA -0.212 4.346 4.480 0.130 0.000 0.263 284 M C 2.240 178.368 176.300 -0.286 0.000 1.065 284 M CA 1.591 56.562 55.300 -0.548 0.000 1.122 284 M CB -0.500 31.631 32.600 -0.781 0.000 1.365 284 M HN 0.254 nan 8.290 nan 0.000 0.411 285 Q N 0.482 120.186 119.800 -0.160 0.000 2.096 285 Q HA -0.200 4.218 4.340 0.130 0.000 0.204 285 Q C 1.571 177.521 176.000 -0.084 0.000 0.982 285 Q CA 1.404 57.149 55.803 -0.097 0.000 0.850 285 Q CB -0.208 28.521 28.738 -0.016 0.000 0.901 285 Q HN 0.484 nan 8.270 nan 0.000 0.422 286 D N 0.274 120.640 120.400 -0.058 0.000 2.144 286 D HA -0.095 4.623 4.640 0.130 0.000 0.200 286 D C 1.835 178.121 176.300 -0.024 0.000 0.978 286 D CA 1.021 55.002 54.000 -0.032 0.000 0.833 286 D CB 0.043 40.836 40.800 -0.012 0.000 0.961 286 D HN 0.223 nan 8.370 nan 0.000 0.470 287 L N -0.219 121.000 121.223 -0.007 0.000 2.253 287 L HA 0.034 4.452 4.340 0.130 0.000 0.205 287 L C 2.154 179.019 176.870 -0.008 0.000 1.078 287 L CA 0.254 55.115 54.840 0.035 0.000 0.805 287 L CB 0.240 42.391 42.059 0.154 0.000 0.963 287 L HN -0.113 nan 8.230 nan 0.000 0.459 288 V N -0.991 118.872 119.914 -0.085 0.000 2.878 288 V HA -0.013 4.185 4.120 0.130 0.000 0.250 288 V C 1.226 177.190 176.094 -0.217 0.000 1.075 288 V CA 0.458 62.630 62.300 -0.213 0.000 1.096 288 V CB -0.279 31.240 31.823 -0.507 0.000 0.724 288 V HN 0.399 nan 8.190 nan 0.000 0.467 289 K N -0.267 120.032 120.400 -0.169 0.000 1.779 289 K HA -0.323 4.075 4.320 0.130 0.000 0.128 289 K C 0.841 177.352 176.600 -0.148 0.000 1.288 289 K CA 1.764 57.975 56.287 -0.126 0.000 0.398 289 K CB -1.390 31.061 32.500 -0.082 0.000 0.609 289 K HN 0.269 nan 8.250 nan 0.000 0.874 290 D N 0.832 121.163 120.400 -0.114 0.000 2.371 290 D HA -0.020 4.698 4.640 0.130 0.000 0.221 290 D C 1.595 177.813 176.300 -0.136 0.000 0.986 290 D CA 0.845 54.781 54.000 -0.108 0.000 0.899 290 D CB -0.059 40.698 40.800 -0.071 0.000 0.902 290 D HN 0.231 nan 8.370 nan 0.000 0.530 291 R N -0.349 120.045 120.500 -0.177 0.000 2.275 291 R HA 0.080 4.498 4.340 0.130 0.000 0.199 291 R C 0.292 176.389 176.300 -0.337 0.000 0.989 291 R CA -0.119 55.863 56.100 -0.197 0.000 1.016 291 R CB 0.231 30.428 30.300 -0.171 0.000 0.918 291 R HN 0.037 nan 8.270 nan 0.000 0.473 292 L N 2.209 123.183 121.223 -0.415 0.000 2.257 292 L HA 0.346 4.764 4.340 0.130 0.000 0.290 292 L C -2.438 174.239 176.870 -0.323 0.000 1.044 292 L CA -2.402 52.149 54.840 -0.481 0.000 0.810 292 L CB 0.975 42.696 42.059 -0.564 0.000 1.193 292 L HN -0.213 nan 8.230 nan 0.000 0.425 293 P HA 0.118 nan 4.420 nan 0.000 0.268 293 P C -1.345 175.734 177.300 -0.368 0.000 1.208 293 P CA -0.095 62.707 63.100 -0.496 0.000 0.777 293 P CB 0.451 31.505 31.700 -1.077 0.000 0.875 294 K N 1.929 122.175 120.400 -0.257 0.000 2.235 294 K HA 0.416 4.814 4.320 0.130 0.000 0.266 294 K C -0.646 175.947 176.600 -0.012 0.000 0.980 294 K CA -0.279 55.971 56.287 -0.062 0.000 0.849 294 K CB 0.144 32.644 32.500 0.001 0.000 1.098 294 K HN 0.239 nan 8.250 nan 0.000 0.445 295 F N 1.679 121.763 119.950 0.222 0.000 2.484 295 F HA 0.058 4.663 4.527 0.129 0.000 0.360 295 F C 1.483 177.337 175.800 0.089 0.000 1.101 295 F CA -0.224 57.874 58.000 0.164 0.000 1.251 295 F CB 0.305 39.335 39.000 0.051 0.000 1.132 295 F HN 0.490 nan 8.300 nan 0.000 0.570 296 T N 1.148 115.864 114.554 0.270 0.000 2.802 296 T HA 0.148 4.576 4.350 0.130 0.000 0.305 296 T C -1.847 172.936 174.700 0.139 0.000 1.053 296 T CA -1.462 60.734 62.100 0.159 0.000 1.058 296 T CB 1.032 69.970 68.868 0.115 0.000 0.988 296 T HN 0.309 nan 8.240 nan 0.000 0.539 297 P HA -0.094 nan 4.420 nan 0.000 0.216 297 P C 1.278 178.599 177.300 0.034 0.000 1.153 297 P CA 1.110 64.243 63.100 0.055 0.000 0.858 297 P CB 0.040 31.763 31.700 0.039 0.000 0.789 298 E N -0.534 119.690 120.200 0.040 0.000 2.072 298 E HA -0.180 4.248 4.350 0.130 0.000 0.191 298 E C 2.176 178.787 176.600 0.020 0.000 0.985 298 E CA 1.197 57.612 56.400 0.024 0.000 0.801 298 E CB -0.868 28.849 29.700 0.028 0.000 0.750 298 E HN 0.375 nan 8.360 nan 0.000 0.452 299 Q N -0.007 119.829 119.800 0.060 0.000 2.084 299 Q HA -0.088 4.330 4.340 0.130 0.000 0.202 299 Q C 2.232 178.183 176.000 -0.081 0.000 0.978 299 Q CA 1.441 57.284 55.803 0.065 0.000 0.844 299 Q CB -0.252 28.628 28.738 0.237 0.000 0.898 299 Q HN 0.322 nan 8.270 nan 0.000 0.426 300 A N 1.019 123.779 122.820 -0.099 0.000 1.940 300 A HA -0.225 4.173 4.320 0.130 0.000 0.219 300 A C 2.048 179.503 177.584 -0.214 0.000 1.176 300 A CA 1.691 53.550 52.037 -0.297 0.000 0.631 300 A CB -0.403 18.517 19.000 -0.133 0.000 0.814 300 A HN 0.109 nan 8.150 nan 0.000 0.446 301 R N -0.735 119.702 120.500 -0.105 0.000 2.148 301 R HA 0.017 4.435 4.340 0.130 0.000 0.227 301 R C 1.758 178.010 176.300 -0.081 0.000 1.103 301 R CA 1.193 57.247 56.100 -0.078 0.000 0.983 301 R CB -0.790 29.486 30.300 -0.040 0.000 0.874 301 R HN 0.442 nan 8.270 nan 0.000 0.451 302 L N -0.679 120.495 121.223 -0.082 0.000 2.109 302 L HA -0.012 4.406 4.340 0.130 0.000 0.207 302 L C 1.851 178.671 176.870 -0.085 0.000 1.086 302 L CA 1.254 56.055 54.840 -0.064 0.000 0.760 302 L CB -0.164 41.873 42.059 -0.036 0.000 0.910 302 L HN 0.003 nan 8.230 nan 0.000 0.437 303 V N -0.761 119.055 119.914 -0.163 0.000 2.407 303 V HA -0.157 4.041 4.120 0.130 0.000 0.245 303 V C 1.371 177.365 176.094 -0.166 0.000 1.041 303 V CA 0.789 62.974 62.300 -0.192 0.000 1.040 303 V CB -0.598 30.956 31.823 -0.449 0.000 0.671 303 V HN 0.319 nan 8.190 nan 0.000 0.455 304 K N 0.641 120.925 120.400 -0.194 0.000 2.447 304 K HA 0.241 4.639 4.320 0.130 0.000 0.281 304 K C 1.063 177.613 176.600 -0.084 0.000 1.031 304 K CA 0.858 57.059 56.287 -0.143 0.000 1.019 304 K CB 0.173 32.596 32.500 -0.128 0.000 0.918 304 K HN 0.475 nan 8.250 nan 0.000 0.476 305 G N 2.513 111.273 108.800 -0.066 0.000 2.162 305 G HA2 -0.316 3.722 3.960 0.130 0.000 0.260 305 G HA3 -0.316 3.722 3.960 0.130 0.000 0.260 305 G C 0.500 175.382 174.900 -0.029 0.000 0.976 305 G CA 0.703 45.778 45.100 -0.042 0.000 0.655 305 G HN 0.777 nan 8.290 nan 0.000 0.533 306 S N -1.126 114.572 115.700 -0.004 0.000 2.603 306 S HA 0.656 5.204 4.470 0.130 0.000 0.220 306 S C 0.961 175.653 174.600 0.152 0.000 0.967 306 S CA 1.046 59.275 58.200 0.048 0.000 0.920 306 S CB 0.584 63.838 63.200 0.090 0.000 0.773 306 S HN 1.869 nan 8.310 nan 0.000 0.529 307 A N 1.057 123.921 122.820 0.073 0.000 2.304 307 A HA 0.573 4.971 4.320 0.130 0.000 0.314 307 A C 0.293 177.812 177.584 -0.109 0.000 1.187 307 A CA -0.699 51.351 52.037 0.022 0.000 0.810 307 A CB 0.812 19.802 19.000 -0.017 0.000 1.183 307 A HN 0.148 nan 8.150 nan 0.000 0.487 308 D N 0.651 120.878 120.400 -0.289 0.000 2.269 308 D HA 0.043 4.761 4.640 0.130 0.000 0.208 308 D C -0.194 175.947 176.300 -0.264 0.000 0.963 308 D CA 2.034 55.828 54.000 -0.342 0.000 0.864 308 D CB -0.043 40.454 40.800 -0.505 0.000 0.936 308 D HN 0.674 nan 8.370 nan 0.000 0.505 309 Y N -1.748 118.575 120.300 0.038 0.000 2.609 309 Y HA 0.480 5.107 4.550 0.130 0.000 0.336 309 Y C -1.007 174.957 175.900 0.107 0.000 1.129 309 Y CA -1.664 56.483 58.100 0.078 0.000 1.040 309 Y CB 0.792 39.315 38.460 0.105 0.000 1.310 309 Y HN -0.368 nan 8.280 nan 0.000 0.460 310 I N 2.461 123.236 120.570 0.341 0.000 2.330 310 I HA 0.448 4.696 4.170 0.130 0.000 0.289 310 I C 0.617 176.890 176.117 0.260 0.000 1.001 310 I CA -0.621 60.819 61.300 0.233 0.000 1.193 310 I CB 0.917 38.981 38.000 0.107 0.000 1.345 310 I HN 0.932 nan 8.210 nan 0.000 0.461 311 G N 7.444 116.401 108.800 0.262 0.000 2.355 311 G HA2 0.489 4.527 3.960 0.130 0.000 0.276 311 G HA3 0.489 4.527 3.960 0.130 0.000 0.276 311 G C -0.262 174.642 174.900 0.006 0.000 1.198 311 G CA -0.276 44.864 45.100 0.067 0.000 0.876 311 G HN 0.398 nan 8.290 nan 0.000 0.478 312 I N 2.481 123.073 120.570 0.037 0.000 2.389 312 I HA 0.223 4.471 4.170 0.130 0.000 0.288 312 I C -0.746 175.394 176.117 0.038 0.000 0.999 312 I CA -1.284 60.070 61.300 0.090 0.000 1.129 312 I CB 1.639 39.759 38.000 0.200 0.000 1.288 312 I HN 0.305 nan 8.210 nan 0.000 0.444 313 N N 5.892 124.614 118.700 0.036 0.000 2.414 313 N HA 0.214 5.032 4.740 0.130 0.000 0.256 313 N C -0.276 175.289 175.510 0.092 0.000 1.029 313 N CA -0.223 52.835 53.050 0.014 0.000 0.948 313 N CB 1.293 39.812 38.487 0.053 0.000 1.102 313 N HN 0.404 nan 8.380 nan 0.000 0.496 314 Q N 2.563 122.338 119.800 -0.042 0.000 2.327 314 Q HA 0.272 4.689 4.340 0.130 0.000 0.270 314 Q C -0.805 175.176 176.000 -0.030 0.000 1.022 314 Q CA -0.344 55.498 55.803 0.064 0.000 0.773 314 Q CB 0.965 29.769 28.738 0.110 0.000 1.251 314 Q HN 0.624 nan 8.270 nan 0.000 0.457 315 Y N 0.874 121.345 120.300 0.285 0.000 2.701 315 Y HA 0.243 4.869 4.550 0.126 0.000 0.275 315 Y C 1.056 177.212 175.900 0.427 0.000 1.133 315 Y CA 0.228 58.564 58.100 0.394 0.000 1.241 315 Y CB 1.381 40.158 38.460 0.529 0.000 1.389 315 Y HN 0.509 nan 8.280 nan 0.000 0.486 316 T N -0.788 114.050 114.554 0.474 0.000 2.647 316 T HA 0.830 5.258 4.350 0.130 0.000 0.295 316 T C -1.899 172.837 174.700 0.060 0.000 1.126 316 T CA -0.106 62.186 62.100 0.320 0.000 1.040 316 T CB 1.303 70.443 68.868 0.453 0.000 1.472 316 T HN 0.134 nan 8.240 nan 0.000 0.500 317 A N 0.689 123.477 122.820 -0.053 0.000 2.606 317 A HA 0.813 5.211 4.320 0.130 0.000 0.293 317 A C -1.161 176.276 177.584 -0.245 0.000 1.082 317 A CA -0.548 51.348 52.037 -0.236 0.000 0.685 317 A CB 1.742 20.488 19.000 -0.423 0.000 1.284 317 A HN 0.763 nan 8.150 nan 0.000 0.408 318 S N -0.345 115.191 115.700 -0.273 0.000 2.569 318 S HA 0.679 5.227 4.470 0.130 0.000 0.280 318 S C -1.494 173.014 174.600 -0.153 0.000 1.111 318 S CA -0.372 57.741 58.200 -0.145 0.000 0.887 318 S CB 0.874 64.192 63.200 0.198 0.000 1.095 318 S HN 0.482 nan 8.310 nan 0.000 0.476 319 Y N 1.653 121.934 120.300 -0.033 0.000 2.309 319 Y HA 0.509 5.138 4.550 0.131 0.000 0.327 319 Y C 0.538 176.415 175.900 -0.038 0.000 1.172 319 Y CA -0.450 57.641 58.100 -0.017 0.000 1.280 319 Y CB 0.574 38.999 38.460 -0.060 0.000 1.234 319 Y HN 0.310 nan 8.280 nan 0.000 0.512 320 M N 3.079 122.790 119.600 0.184 0.000 2.393 320 M HA 0.330 4.888 4.480 0.130 0.000 0.316 320 M C -0.757 175.573 176.300 0.051 0.000 1.087 320 M CA -0.893 54.464 55.300 0.095 0.000 0.937 320 M CB 2.177 34.824 32.600 0.080 0.000 1.668 320 M HN 0.614 nan 8.290 nan 0.000 0.438 321 K N 0.774 121.183 120.400 0.014 0.000 2.207 321 K HA 0.767 5.165 4.320 0.130 0.000 0.255 321 K C -0.024 176.576 176.600 -0.000 0.000 0.941 321 K CA -0.442 55.845 56.287 0.000 0.000 0.825 321 K CB 1.981 34.470 32.500 -0.017 0.000 1.119 321 K HN 0.851 nan 8.250 nan 0.000 0.430 322 G N 1.393 110.193 108.800 -0.000 0.000 2.557 322 G HA2 0.472 4.510 3.960 0.130 0.000 0.302 322 G HA3 0.472 4.510 3.960 0.130 0.000 0.302 322 G C -1.231 173.666 174.900 -0.005 0.000 1.311 322 G CA -0.394 44.705 45.100 -0.002 0.000 1.030 322 G HN 0.697 nan 8.290 nan 0.000 0.509 323 Q N -1.450 118.346 119.800 -0.006 0.000 2.702 323 Q HA 0.245 4.663 4.340 0.130 0.000 0.289 323 Q C -1.558 174.438 176.000 -0.006 0.000 0.923 323 Q CA -0.986 54.812 55.803 -0.008 0.000 0.787 323 Q CB 0.959 29.689 28.738 -0.014 0.000 1.476 323 Q HN 0.376 nan 8.270 nan 0.000 0.402 324 Q N 1.420 121.217 119.800 -0.006 0.000 2.297 324 Q HA 0.274 4.692 4.340 0.130 0.000 0.267 324 Q C -0.436 175.560 176.000 -0.007 0.000 1.006 324 Q CA 0.104 55.905 55.803 -0.004 0.000 0.896 324 Q CB 0.628 29.364 28.738 -0.003 0.000 1.186 324 Q HN 0.555 nan 8.270 nan 0.000 0.392 325 L N 4.248 125.468 121.223 -0.004 0.000 2.499 325 L HA 0.016 4.434 4.340 0.130 0.000 0.273 325 L C 0.243 177.109 176.870 -0.007 0.000 1.195 325 L CA 0.462 55.299 54.840 -0.005 0.000 0.882 325 L CB 0.167 42.227 42.059 0.002 0.000 1.133 325 L HN 0.400 nan 8.230 nan 0.000 0.483 326 M N 2.749 122.342 119.600 -0.011 0.000 2.535 326 M HA 0.301 4.859 4.480 0.130 0.000 0.314 326 M C -0.432 175.861 176.300 -0.011 0.000 1.153 326 M CA -0.989 54.304 55.300 -0.011 0.000 0.924 326 M CB 1.617 34.208 32.600 -0.014 0.000 1.710 326 M HN 0.382 nan 8.290 nan 0.000 0.451 327 Q N 2.798 122.592 119.800 -0.010 0.000 2.297 327 Q HA 0.251 4.669 4.340 0.130 0.000 0.267 327 Q C -1.157 174.835 176.000 -0.012 0.000 1.006 327 Q CA 0.496 56.293 55.803 -0.010 0.000 0.896 327 Q CB 0.589 29.321 28.738 -0.009 0.000 1.186 327 Q HN 0.579 nan 8.270 nan 0.000 0.392 328 Q N 1.292 121.084 119.800 -0.013 0.000 2.377 328 Q HA 0.491 4.909 4.340 0.130 0.000 0.279 328 Q C -1.021 174.972 176.000 -0.012 0.000 1.049 328 Q CA -1.041 54.753 55.803 -0.014 0.000 0.825 328 Q CB 0.943 29.669 28.738 -0.020 0.000 1.401 328 Q HN 0.411 nan 8.270 nan 0.000 0.404 329 T N 3.517 118.065 114.554 -0.010 0.000 2.867 329 T HA 0.175 4.603 4.350 0.130 0.000 0.297 329 T C -2.186 172.511 174.700 -0.004 0.000 0.989 329 T CA -0.435 61.661 62.100 -0.007 0.000 1.159 329 T CB -0.197 68.667 68.868 -0.006 0.000 0.928 329 T HN 0.368 nan 8.240 nan 0.000 0.538 330 P HA 0.136 nan 4.420 nan 0.000 0.265 330 P C 0.840 178.151 177.300 0.018 0.000 1.193 330 P CA -0.131 62.977 63.100 0.014 0.000 0.765 330 P CB 0.601 32.315 31.700 0.023 0.000 0.823 331 T N -1.919 112.647 114.554 0.019 0.000 3.057 331 T HA 0.267 4.695 4.350 0.130 0.000 0.254 331 T C 0.401 175.119 174.700 0.030 0.000 0.965 331 T CA 0.356 62.464 62.100 0.014 0.000 0.978 331 T CB -0.033 68.830 68.868 -0.009 0.000 1.169 331 T HN 0.522 nan 8.240 nan 0.000 0.489 332 S N -0.466 115.256 115.700 0.037 0.000 2.567 332 S HA 0.430 4.978 4.470 0.130 0.000 0.270 332 S C 0.170 174.833 174.600 0.105 0.000 1.152 332 S CA -0.487 57.750 58.200 0.062 0.000 0.835 332 S CB 0.889 64.090 63.200 0.002 0.000 1.115 332 S HN 0.197 nan 8.310 nan 0.000 0.459 333 Y N 2.641 122.941 120.300 -0.001 0.000 2.102 333 Y HA -0.156 4.472 4.550 0.130 0.000 0.280 333 Y C 2.258 178.140 175.900 -0.030 0.000 1.178 333 Y CA 2.668 60.760 58.100 -0.013 0.000 1.146 333 Y CB -0.875 37.420 38.460 -0.275 0.000 0.968 333 Y HN 0.707 nan 8.280 nan 0.000 0.504 334 S N 0.444 115.916 115.700 -0.380 0.000 2.359 334 S HA -0.217 4.331 4.470 0.130 0.000 0.224 334 S C 2.240 176.410 174.600 -0.717 0.000 1.035 334 S CA 1.336 59.061 58.200 -0.792 0.000 1.018 334 S CB -0.902 62.003 63.200 -0.492 0.000 0.876 334 S HN 0.682 nan 8.310 nan 0.000 0.448 335 A N 1.460 124.064 122.820 -0.360 0.000 2.066 335 A HA -0.081 4.317 4.320 0.130 0.000 0.218 335 A C 1.632 179.083 177.584 -0.223 0.000 1.157 335 A CA 1.201 53.083 52.037 -0.259 0.000 0.670 335 A CB -0.444 18.470 19.000 -0.144 0.000 0.804 335 A HN 0.309 nan 8.150 nan 0.000 0.453 336 D N -0.811 119.475 120.400 -0.189 0.000 2.263 336 D HA -0.162 4.556 4.640 0.130 0.000 0.208 336 D C 1.318 177.355 176.300 -0.438 0.000 0.971 336 D CA 0.865 54.769 54.000 -0.160 0.000 0.867 336 D CB -0.270 40.568 40.800 0.062 0.000 0.929 336 D HN 0.710 nan 8.370 nan 0.000 0.492 337 W N 0.970 121.658 121.300 -1.020 0.000 2.425 337 W HA 0.020 4.757 4.660 0.128 0.000 0.277 337 W C 0.821 177.003 176.519 -0.561 0.000 1.231 337 W CA 0.111 56.750 57.345 -1.176 0.000 1.248 337 W CB -0.852 28.061 29.460 -0.911 0.000 1.117 337 W HN 0.085 nan 8.180 nan 0.000 0.568 338 Q N -0.518 119.184 119.800 -0.163 0.000 2.452 338 Q HA -0.152 4.266 4.340 0.130 0.000 0.318 338 Q C -0.324 175.637 176.000 -0.064 0.000 1.386 338 Q CA 0.742 56.484 55.803 -0.101 0.000 0.872 338 Q CB -2.209 26.485 28.738 -0.073 0.000 1.151 338 Q HN 0.236 nan 8.270 nan 0.000 0.417 339 V N -4.058 115.818 119.914 -0.063 0.000 3.074 339 V HA 0.861 5.058 4.120 0.130 0.000 0.314 339 V C 0.002 176.070 176.094 -0.043 0.000 1.117 339 V CA -0.707 61.574 62.300 -0.030 0.000 1.014 339 V CB 2.653 34.487 31.823 0.019 0.000 1.057 339 V HN 0.086 nan 8.190 nan 0.000 0.438 340 T N 2.485 117.032 114.554 -0.013 0.000 2.847 340 T HA 0.430 4.858 4.350 0.130 0.000 0.291 340 T C -0.968 173.747 174.700 0.026 0.000 0.998 340 T CA -0.054 62.045 62.100 -0.001 0.000 0.967 340 T CB 0.637 69.500 68.868 -0.007 0.000 0.954 340 T HN 0.849 nan 8.240 nan 0.000 0.441 341 Y N 5.243 125.495 120.300 -0.080 0.000 2.425 341 Y HA 0.477 5.106 4.550 0.131 0.000 0.331 341 Y C -0.124 175.710 175.900 -0.110 0.000 1.157 341 Y CA -0.443 57.603 58.100 -0.090 0.000 1.372 341 Y CB 0.480 38.849 38.460 -0.151 0.000 1.253 341 Y HN 0.467 nan 8.280 nan 0.000 0.536 342 V N 3.636 122.987 119.914 -0.939 0.000 2.789 342 V HA 0.374 4.572 4.120 0.130 0.000 0.311 342 V C -0.231 175.312 176.094 -0.918 0.000 1.073 342 V CA -0.971 60.906 62.300 -0.704 0.000 0.921 342 V CB 1.422 33.115 31.823 -0.216 0.000 1.009 342 V HN 0.882 nan 8.190 nan 0.000 0.426 343 F N 2.335 122.042 119.950 -0.406 0.000 2.259 343 F HA 0.542 5.147 4.527 0.129 0.000 0.298 343 F C 1.451 177.255 175.800 0.007 0.000 1.088 343 F CA 1.698 59.596 58.000 -0.169 0.000 1.358 343 F CB 0.075 39.100 39.000 0.042 0.000 1.040 343 F HN 0.907 nan 8.300 nan 0.000 0.505 344 A N -0.569 122.373 122.820 0.204 0.000 2.566 344 A HA 0.646 5.044 4.320 0.130 0.000 0.292 344 A C -1.030 176.495 177.584 -0.099 0.000 1.112 344 A CA -0.730 51.411 52.037 0.173 0.000 0.707 344 A CB 1.646 20.731 19.000 0.141 0.000 1.302 344 A HN -0.014 nan 8.150 nan 0.000 0.409 345 K N 0.968 121.249 120.400 -0.198 0.000 2.482 345 K HA 0.394 4.791 4.320 0.130 0.000 0.251 345 K C -0.741 175.775 176.600 -0.140 0.000 0.936 345 K CA -0.529 55.533 56.287 -0.375 0.000 0.791 345 K CB 0.781 32.755 32.500 -0.876 0.000 1.213 345 K HN 0.713 nan 8.250 nan 0.000 0.428 346 N N 2.364 121.000 118.700 -0.108 0.000 2.721 346 N HA -0.214 4.604 4.740 0.130 0.000 0.249 346 N C 0.468 175.971 175.510 -0.012 0.000 1.072 346 N CA 1.572 54.593 53.050 -0.049 0.000 0.710 346 N CB -1.316 37.146 38.487 -0.041 0.000 0.993 346 N HN 1.098 nan 8.380 nan 0.000 0.547 347 G N -1.601 107.196 108.800 -0.004 0.000 2.162 347 G HA2 -0.345 3.693 3.960 0.130 0.000 0.260 347 G HA3 -0.345 3.693 3.960 0.130 0.000 0.260 347 G C -0.112 174.818 174.900 0.050 0.000 0.976 347 G CA 0.841 45.954 45.100 0.021 0.000 0.655 347 G HN 0.415 nan 8.290 nan 0.000 0.533 348 K N 0.754 121.196 120.400 0.070 0.000 2.292 348 K HA 0.468 4.866 4.320 0.130 0.000 0.257 348 K C -2.640 174.071 176.600 0.186 0.000 0.940 348 K CA -1.962 54.396 56.287 0.118 0.000 0.811 348 K CB 2.461 35.035 32.500 0.122 0.000 1.120 348 K HN -0.014 nan 8.250 nan 0.000 0.428 349 P HA 0.107 nan 4.420 nan 0.000 0.268 349 P C 0.974 178.461 177.300 0.312 0.000 1.208 349 P CA -0.164 63.095 63.100 0.266 0.000 0.777 349 P CB 0.666 32.522 31.700 0.260 0.000 0.875 350 I N -0.053 120.698 120.570 0.302 0.000 2.361 350 I HA -0.043 4.205 4.170 0.130 0.000 0.251 350 I C 0.829 177.066 176.117 0.199 0.000 1.133 350 I CA 1.597 63.028 61.300 0.218 0.000 1.413 350 I CB -0.261 37.614 38.000 -0.209 0.000 1.073 350 I HN 0.539 nan 8.210 nan 0.000 0.424 351 G N -0.220 108.729 108.800 0.249 0.000 2.451 351 G HA2 0.318 4.356 3.960 0.130 0.000 0.292 351 G HA3 0.318 4.356 3.960 0.130 0.000 0.292 351 G C -3.067 172.010 174.900 0.296 0.000 1.427 351 G CA -0.725 44.517 45.100 0.236 0.000 0.792 351 G HN -0.125 nan 8.290 nan 0.000 0.498 352 P HA 0.302 nan 4.420 nan 0.000 0.276 352 P C -0.761 176.567 177.300 0.046 0.000 1.244 352 P CA -0.115 63.062 63.100 0.128 0.000 0.801 352 P CB 1.226 32.978 31.700 0.088 0.000 1.006 353 Q N 0.187 119.935 119.800 -0.087 0.000 2.230 353 Q HA 0.550 4.968 4.340 0.130 0.000 0.248 353 Q C 0.395 176.274 176.000 -0.202 0.000 0.915 353 Q CA -0.716 54.917 55.803 -0.283 0.000 0.900 353 Q CB 1.505 29.995 28.738 -0.412 0.000 1.229 353 Q HN 0.544 nan 8.270 nan 0.000 0.439 354 A N 1.533 124.198 122.820 -0.259 0.000 2.599 354 A HA 0.041 4.439 4.320 0.130 0.000 0.257 354 A C 0.880 178.284 177.584 -0.301 0.000 1.641 354 A CA 0.355 52.231 52.037 -0.268 0.000 0.842 354 A CB -0.162 18.631 19.000 -0.344 0.000 1.599 354 A HN 0.942 nan 8.150 nan 0.000 0.585 355 N N -0.611 117.895 118.700 -0.324 0.000 2.142 355 N HA -0.071 4.747 4.740 0.130 0.000 0.186 355 N C 0.416 175.747 175.510 -0.299 0.000 1.023 355 N CA 1.448 54.340 53.050 -0.264 0.000 0.852 355 N CB -0.203 38.144 38.487 -0.234 0.000 0.998 355 N HN 0.403 nan 8.380 nan 0.000 0.424 356 S N 0.853 116.284 115.700 -0.449 0.000 2.510 356 S HA 0.076 4.624 4.470 0.130 0.000 0.279 356 S C 0.741 174.982 174.600 -0.597 0.000 1.284 356 S CA -0.620 57.254 58.200 -0.544 0.000 1.059 356 S CB 0.766 63.420 63.200 -0.910 0.000 0.901 356 S HN 0.352 nan 8.310 nan 0.000 0.491 357 N N 2.793 121.305 118.700 -0.313 0.000 2.272 357 N HA -0.102 4.716 4.740 0.130 0.000 0.185 357 N C 1.527 176.937 175.510 -0.166 0.000 1.014 357 N CA 0.963 53.901 53.050 -0.187 0.000 0.870 357 N CB -0.090 38.404 38.487 0.011 0.000 0.975 357 N HN 0.886 nan 8.380 nan 0.000 0.433 358 W N -0.098 121.196 121.300 -0.009 0.000 2.905 358 W HA 0.263 4.994 4.660 0.118 0.000 0.251 358 W C 0.053 176.649 176.519 0.128 0.000 1.305 358 W CA -0.401 56.998 57.345 0.091 0.000 1.465 358 W CB -0.551 28.950 29.460 0.068 0.000 1.122 358 W HN -0.098 nan 8.180 nan 0.000 0.659 359 L N 2.579 123.469 121.223 -0.556 0.000 2.352 359 L HA 0.309 4.727 4.340 0.130 0.000 0.272 359 L C -1.050 175.684 176.870 -0.226 0.000 1.109 359 L CA -0.820 53.759 54.840 -0.434 0.000 0.952 359 L CB -0.105 41.370 42.059 -0.974 0.000 1.314 359 L HN -0.239 nan 8.230 nan 0.000 0.427 360 Y N 3.792 124.138 120.300 0.077 0.000 2.316 360 Y HA 0.272 4.901 4.550 0.132 0.000 0.331 360 Y C 0.550 176.527 175.900 0.127 0.000 1.083 360 Y CA -0.375 57.776 58.100 0.086 0.000 1.206 360 Y CB 1.011 39.525 38.460 0.090 0.000 1.195 360 Y HN 0.342 nan 8.280 nan 0.000 0.497 361 I N 4.706 125.419 120.570 0.239 0.000 2.329 361 I HA 0.146 4.394 4.170 0.130 0.000 0.295 361 I C -0.740 175.437 176.117 0.100 0.000 1.109 361 I CA -0.114 61.349 61.300 0.271 0.000 1.297 361 I CB -0.098 38.042 38.000 0.232 0.000 1.433 361 I HN 0.278 nan 8.210 nan 0.000 0.509 362 V N 8.426 128.327 119.914 -0.022 0.000 2.465 362 V HA 0.179 4.377 4.120 0.130 0.000 0.263 362 V C -1.800 173.768 176.094 -0.878 0.000 0.981 362 V CA -0.942 61.073 62.300 -0.475 0.000 0.838 362 V CB 1.121 32.549 31.823 -0.659 0.000 1.068 362 V HN 0.504 nan 8.190 nan 0.000 0.458 363 P HA -0.134 nan 4.420 nan 0.000 0.216 363 P C 1.673 178.529 177.300 -0.740 0.000 1.150 363 P CA 1.451 63.746 63.100 -1.341 0.000 0.837 363 P CB 0.066 31.364 31.700 -0.671 0.000 0.786 364 W N -0.759 120.310 121.300 -0.385 0.000 2.525 364 W HA 0.105 4.845 4.660 0.134 0.000 0.259 364 W C 1.476 177.836 176.519 -0.264 0.000 1.253 364 W CA 0.647 57.846 57.345 -0.244 0.000 1.262 364 W CB -2.160 27.207 29.460 -0.154 0.000 1.122 364 W HN -0.091 nan 8.180 nan 0.000 0.607 365 G N 1.882 110.331 108.800 -0.584 0.000 2.448 365 G HA2 -0.297 3.741 3.960 0.130 0.000 0.219 365 G HA3 -0.297 3.741 3.960 0.130 0.000 0.219 365 G C 1.415 176.101 174.900 -0.356 0.000 1.127 365 G CA 1.368 46.185 45.100 -0.471 0.000 0.766 365 G HN 0.232 nan 8.290 nan 0.000 0.552 366 M N -0.322 119.106 119.600 -0.288 0.000 2.086 366 M HA 0.006 4.564 4.480 0.130 0.000 0.261 366 M C 2.246 178.482 176.300 -0.106 0.000 1.067 366 M CA 1.383 56.615 55.300 -0.113 0.000 1.116 366 M CB -0.699 31.892 32.600 -0.016 0.000 1.348 366 M HN 0.288 nan 8.290 nan 0.000 0.407 367 Y N 0.318 120.505 120.300 -0.188 0.000 2.145 367 Y HA -0.042 4.586 4.550 0.130 0.000 0.286 367 Y C 2.075 177.793 175.900 -0.303 0.000 1.145 367 Y CA 2.148 60.154 58.100 -0.157 0.000 1.148 367 Y CB -1.021 37.378 38.460 -0.102 0.000 0.981 367 Y HN 0.298 nan 8.280 nan 0.000 0.507 368 G N -0.442 108.035 108.800 -0.537 0.000 2.491 368 G HA2 -0.342 3.696 3.960 0.130 0.000 0.218 368 G HA3 -0.342 3.696 3.960 0.130 0.000 0.218 368 G C 1.741 175.876 174.900 -1.275 0.000 1.180 368 G CA 1.373 45.654 45.100 -1.365 0.000 0.774 368 G HN 0.556 nan 8.290 nan 0.000 0.562 369 C N -0.401 118.432 119.300 -0.779 0.000 2.432 369 C HA 0.018 4.556 4.460 0.130 0.000 0.277 369 C C 3.120 178.176 174.990 0.110 0.000 1.249 369 C CA 0.794 59.659 59.018 -0.255 0.000 1.725 369 C CB -0.915 26.587 27.740 -0.396 0.000 2.028 369 C HN 0.286 nan 8.230 nan 0.000 0.477 370 V N 1.374 121.250 119.914 -0.063 0.000 2.323 370 V HA -0.170 4.028 4.120 0.130 0.000 0.244 370 V C 2.272 178.338 176.094 -0.047 0.000 1.041 370 V CA 2.355 64.666 62.300 0.018 0.000 1.025 370 V CB -0.896 30.931 31.823 0.006 0.000 0.656 370 V HN 0.579 nan 8.190 nan 0.000 0.451 371 N N -0.281 118.232 118.700 -0.311 0.000 2.104 371 N HA -0.268 4.550 4.740 0.130 0.000 0.190 371 N C 1.834 177.334 175.510 -0.017 0.000 1.024 371 N CA 1.958 54.829 53.050 -0.297 0.000 0.853 371 N CB -0.396 37.678 38.487 -0.689 0.000 1.008 371 N HN 0.573 nan 8.380 nan 0.000 0.424 372 Y N 0.645 120.931 120.300 -0.024 0.000 2.145 372 Y HA -0.065 4.563 4.550 0.130 0.000 0.286 372 Y C 1.960 178.019 175.900 0.264 0.000 1.145 372 Y CA 1.647 59.878 58.100 0.220 0.000 1.148 372 Y CB -0.350 38.434 38.460 0.540 0.000 0.981 372 Y HN 0.132 nan 8.280 nan 0.000 0.507 373 I N 0.431 121.202 120.570 0.336 0.000 2.226 373 I HA -0.305 3.943 4.170 0.130 0.000 0.245 373 I C 2.598 178.810 176.117 0.157 0.000 1.100 373 I CA 1.713 63.191 61.300 0.298 0.000 1.374 373 I CB -0.485 37.730 38.000 0.357 0.000 1.057 373 I HN 0.183 nan 8.210 nan 0.000 0.413 374 K N 0.639 121.103 120.400 0.106 0.000 2.020 374 K HA -0.262 4.136 4.320 0.130 0.000 0.212 374 K C 2.189 178.798 176.600 0.015 0.000 1.050 374 K CA 1.630 57.955 56.287 0.064 0.000 0.929 374 K CB -0.028 32.496 32.500 0.040 0.000 0.714 374 K HN 0.240 nan 8.250 nan 0.000 0.443 375 Q N 0.213 119.996 119.800 -0.028 0.000 2.172 375 Q HA -0.101 4.317 4.340 0.130 0.000 0.200 375 Q C 1.867 177.777 176.000 -0.150 0.000 0.964 375 Q CA 1.227 56.994 55.803 -0.059 0.000 0.855 375 Q CB 0.088 28.810 28.738 -0.027 0.000 0.918 375 Q HN 0.373 nan 8.270 nan 0.000 0.444 376 K N -0.728 119.487 120.400 -0.308 0.000 2.202 376 K HA -0.017 4.381 4.320 0.130 0.000 0.201 376 K C 0.443 176.702 176.600 -0.570 0.000 1.051 376 K CA 0.434 56.384 56.287 -0.562 0.000 0.977 376 K CB 0.418 32.280 32.500 -1.064 0.000 0.792 376 K HN 0.050 nan 8.250 nan 0.000 0.469 377 Y N -0.067 120.167 120.300 -0.110 0.000 2.681 377 Y HA 0.290 4.918 4.550 0.131 0.000 0.267 377 Y C 0.651 176.536 175.900 -0.026 0.000 1.166 377 Y CA -0.057 58.006 58.100 -0.061 0.000 1.209 377 Y CB 1.164 39.593 38.460 -0.053 0.000 1.161 377 Y HN 0.266 nan 8.280 nan 0.000 0.534 378 G N 1.279 110.118 108.800 0.065 0.000 2.176 378 G HA2 -0.380 3.658 3.960 0.130 0.000 0.252 378 G HA3 -0.380 3.658 3.960 0.130 0.000 0.252 378 G C 0.286 175.230 174.900 0.074 0.000 1.024 378 G CA 0.262 45.397 45.100 0.058 0.000 0.755 378 G HN 0.501 nan 8.290 nan 0.000 0.507 379 N N -1.167 117.585 118.700 0.086 0.000 2.696 379 N HA -0.122 4.696 4.740 0.130 0.000 0.256 379 N C -1.221 174.350 175.510 0.101 0.000 1.031 379 N CA 1.231 54.335 53.050 0.091 0.000 0.730 379 N CB -0.348 38.182 38.487 0.072 0.000 0.894 379 N HN 0.626 nan 8.380 nan 0.000 0.544 380 P HA 0.093 nan 4.420 nan 0.000 0.272 380 P C -0.306 177.070 177.300 0.126 0.000 1.240 380 P CA -0.032 63.131 63.100 0.105 0.000 0.791 380 P CB 0.411 32.165 31.700 0.090 0.000 0.978 381 T N 0.864 115.501 114.554 0.138 0.000 2.817 381 T HA 0.216 4.644 4.350 0.130 0.000 0.295 381 T C 0.272 175.095 174.700 0.204 0.000 0.958 381 T CA 0.050 62.255 62.100 0.175 0.000 1.157 381 T CB -0.142 68.848 68.868 0.203 0.000 0.898 381 T HN 0.098 nan 8.240 nan 0.000 0.536 382 V N 4.609 124.637 119.914 0.189 0.000 2.628 382 V HA 0.518 4.716 4.120 0.130 0.000 0.306 382 V C -0.145 176.047 176.094 0.163 0.000 1.045 382 V CA -0.715 61.699 62.300 0.189 0.000 0.905 382 V CB 2.191 34.127 31.823 0.187 0.000 0.997 382 V HN 0.648 nan 8.190 nan 0.000 0.436 383 V N 5.165 125.164 119.914 0.142 0.000 2.487 383 V HA 0.440 4.638 4.120 0.130 0.000 0.298 383 V C -0.209 175.944 176.094 0.098 0.000 1.028 383 V CA -0.657 61.693 62.300 0.085 0.000 0.860 383 V CB 1.936 33.773 31.823 0.022 0.000 0.991 383 V HN 0.592 nan 8.190 nan 0.000 0.427 384 I N 5.106 125.762 120.570 0.143 0.000 2.389 384 I HA 0.101 4.349 4.170 0.130 0.000 0.295 384 I C 1.582 177.705 176.117 0.011 0.000 1.117 384 I CA 0.475 61.846 61.300 0.119 0.000 1.317 384 I CB 0.649 38.810 38.000 0.269 0.000 1.431 384 I HN 0.828 nan 8.210 nan 0.000 0.521 385 T N 2.272 116.765 114.554 -0.101 0.000 3.065 385 T HA 0.246 4.674 4.350 0.130 0.000 0.252 385 T C 0.537 175.133 174.700 -0.174 0.000 1.099 385 T CA 0.070 62.008 62.100 -0.270 0.000 1.063 385 T CB 0.357 68.916 68.868 -0.515 0.000 0.948 385 T HN 0.571 nan 8.240 nan 0.000 0.506 386 E N 0.685 120.806 120.200 -0.131 0.000 2.354 386 E HA 0.449 4.877 4.350 0.130 0.000 0.283 386 E C -1.492 174.949 176.600 -0.266 0.000 0.938 386 E CA -0.750 55.596 56.400 -0.090 0.000 0.777 386 E CB 1.948 31.630 29.700 -0.030 0.000 1.222 386 E HN 0.239 nan 8.360 nan 0.000 0.423 387 N N 1.580 120.175 118.700 -0.176 0.000 2.521 387 N HA 0.547 5.365 4.740 0.130 0.000 0.269 387 N C -1.294 174.341 175.510 0.209 0.000 1.079 387 N CA -0.234 52.720 53.050 -0.160 0.000 0.980 387 N CB 2.001 40.584 38.487 0.159 0.000 1.667 387 N HN 0.648 nan 8.380 nan 0.000 0.498 388 G N 1.284 110.150 108.800 0.111 0.000 2.320 388 G HA2 0.496 4.534 3.960 0.130 0.000 0.296 388 G HA3 0.496 4.534 3.960 0.130 0.000 0.296 388 G C -1.662 173.071 174.900 -0.277 0.000 1.306 388 G CA -0.619 44.473 45.100 -0.013 0.000 0.836 388 G HN 0.685 nan 8.290 nan 0.000 0.517 389 M N -0.718 118.635 119.600 -0.413 0.000 2.622 389 M HA 0.762 5.320 4.480 0.130 0.000 0.276 389 M C -2.028 173.893 176.300 -0.632 0.000 1.265 389 M CA -1.013 53.964 55.300 -0.539 0.000 0.850 389 M CB 2.633 34.599 32.600 -1.057 0.000 1.720 389 M HN 0.562 nan 8.290 nan 0.000 0.465 390 D N 0.387 120.232 120.400 -0.925 0.000 2.342 390 D HA 0.465 5.182 4.640 0.130 0.000 0.243 390 D C -1.303 174.735 176.300 -0.437 0.000 1.019 390 D CA -0.417 53.021 54.000 -0.935 0.000 0.864 390 D CB 1.589 41.474 40.800 -1.525 0.000 1.315 390 D HN 0.821 nan 8.370 nan 0.000 0.468 391 Q N 0.410 120.077 119.800 -0.222 0.000 2.205 391 Q HA 0.452 4.870 4.340 0.130 0.000 0.249 391 Q C -2.094 173.910 176.000 0.006 0.000 0.948 391 Q CA -1.708 54.067 55.803 -0.047 0.000 0.895 391 Q CB 1.803 30.630 28.738 0.149 0.000 1.249 391 Q HN 0.372 nan 8.270 nan 0.000 0.458 392 P HA 0.124 nan 4.420 nan 0.000 0.279 392 P C -1.166 176.240 177.300 0.177 0.000 1.282 392 P CA -0.268 62.856 63.100 0.041 0.000 0.788 392 P CB 0.491 32.184 31.700 -0.012 0.000 1.139 393 A N 0.551 123.458 122.820 0.146 0.000 2.327 393 A HA 0.252 4.650 4.320 0.130 0.000 0.255 393 A C 0.752 178.451 177.584 0.192 0.000 1.099 393 A CA 0.052 52.216 52.037 0.212 0.000 0.801 393 A CB -1.014 18.066 19.000 0.132 0.000 1.062 393 A HN 0.720 nan 8.150 nan 0.000 0.496 394 N N -2.283 116.561 118.700 0.239 0.000 2.909 394 N HA -0.138 4.680 4.740 0.130 0.000 0.242 394 N C -0.254 175.287 175.510 0.052 0.000 0.975 394 N CA 1.341 54.475 53.050 0.141 0.000 0.921 394 N CB -1.888 36.644 38.487 0.074 0.000 1.112 394 N HN 0.599 nan 8.380 nan 0.000 0.581 395 L N 0.917 122.104 121.223 -0.061 0.000 2.466 395 L HA 0.305 4.723 4.340 0.130 0.000 0.257 395 L C 1.456 178.205 176.870 -0.201 0.000 1.189 395 L CA -0.417 54.191 54.840 -0.387 0.000 0.813 395 L CB 0.466 41.890 42.059 -1.059 0.000 1.118 395 L HN 0.213 nan 8.230 nan 0.000 0.471 396 S N 0.251 115.824 115.700 -0.212 0.000 2.614 396 S HA 0.162 4.710 4.470 0.130 0.000 0.265 396 S C 0.993 175.521 174.600 -0.120 0.000 1.303 396 S CA -0.594 57.551 58.200 -0.092 0.000 1.000 396 S CB 1.322 64.466 63.200 -0.092 0.000 0.935 396 S HN 0.716 nan 8.310 nan 0.000 0.551 397 R N 0.704 121.154 120.500 -0.083 0.000 2.096 397 R HA -0.223 4.195 4.340 0.130 0.000 0.240 397 R C 1.690 177.829 176.300 -0.269 0.000 1.139 397 R CA 2.427 58.356 56.100 -0.284 0.000 0.952 397 R CB -0.958 29.215 30.300 -0.213 0.000 0.854 397 R HN 0.927 nan 8.270 nan 0.000 0.436 398 D N -0.322 119.979 120.400 -0.166 0.000 2.144 398 D HA -0.174 4.544 4.640 0.130 0.000 0.199 398 D C 1.988 178.213 176.300 -0.124 0.000 0.984 398 D CA 1.378 55.305 54.000 -0.121 0.000 0.834 398 D CB 0.097 40.847 40.800 -0.084 0.000 0.955 398 D HN 0.372 nan 8.370 nan 0.000 0.465 399 Q N -1.178 118.512 119.800 -0.183 0.000 2.084 399 Q HA -0.178 4.240 4.340 0.130 0.000 0.202 399 Q C 1.980 177.834 176.000 -0.244 0.000 0.978 399 Q CA 1.246 56.912 55.803 -0.227 0.000 0.844 399 Q CB -0.202 28.345 28.738 -0.317 0.000 0.898 399 Q HN 0.541 nan 8.270 nan 0.000 0.426 400 Y N 0.487 120.668 120.300 -0.197 0.000 2.181 400 Y HA -0.223 4.416 4.550 0.148 0.000 0.288 400 Y C 2.091 177.925 175.900 -0.110 0.000 1.146 400 Y CA 0.806 58.790 58.100 -0.194 0.000 1.164 400 Y CB -0.020 38.174 38.460 -0.443 0.000 0.982 400 Y HN 0.083 nan 8.280 nan 0.000 0.515 401 L N -0.399 120.831 121.223 0.011 0.000 2.141 401 L HA -0.130 4.288 4.340 0.130 0.000 0.209 401 L C 0.896 177.836 176.870 0.117 0.000 1.094 401 L CA 0.989 55.877 54.840 0.081 0.000 0.763 401 L CB -0.373 41.717 42.059 0.052 0.000 0.908 401 L HN 0.047 nan 8.230 nan 0.000 0.437 402 R N 1.959 122.496 120.500 0.062 0.000 4.496 402 R HA 0.018 4.436 4.340 0.130 0.000 0.211 402 R C -0.307 176.043 176.300 0.084 0.000 1.738 402 R CA -0.192 55.953 56.100 0.076 0.000 1.528 402 R CB -0.473 29.844 30.300 0.029 0.000 1.414 402 R HN 0.232 nan 8.270 nan 0.000 0.812 403 D N 0.138 120.616 120.400 0.131 0.000 3.057 403 D HA -0.048 4.670 4.640 0.130 0.000 0.246 403 D C 0.917 177.292 176.300 0.124 0.000 1.238 403 D CA -0.189 53.881 54.000 0.117 0.000 0.949 403 D CB 0.893 41.778 40.800 0.142 0.000 1.086 403 D HN 0.006 nan 8.370 nan 0.000 0.487 404 T N -0.171 114.451 114.554 0.114 0.000 2.759 404 T HA -0.199 4.229 4.350 0.130 0.000 0.269 404 T C 1.561 176.335 174.700 0.123 0.000 1.042 404 T CA 2.063 64.240 62.100 0.128 0.000 1.140 404 T CB -0.166 68.767 68.868 0.108 0.000 0.864 404 T HN 0.321 nan 8.240 nan 0.000 0.455 405 T N 1.108 115.722 114.554 0.099 0.000 2.788 405 T HA -0.027 4.401 4.350 0.130 0.000 0.268 405 T C 2.023 176.778 174.700 0.092 0.000 1.044 405 T CA 1.271 63.437 62.100 0.110 0.000 1.139 405 T CB -0.232 68.669 68.868 0.055 0.000 0.867 405 T HN 0.389 nan 8.240 nan 0.000 0.454 406 R N 0.631 121.158 120.500 0.044 0.000 2.092 406 R HA -0.048 4.369 4.340 0.130 0.000 0.231 406 R C 2.314 178.645 176.300 0.053 0.000 1.119 406 R CA 0.934 57.038 56.100 0.007 0.000 0.970 406 R CB -0.457 29.869 30.300 0.044 0.000 0.864 406 R HN 0.216 nan 8.270 nan 0.000 0.440 407 V N 0.486 120.413 119.914 0.022 0.000 2.287 407 V HA -0.320 3.878 4.120 0.130 0.000 0.248 407 V C 2.312 178.245 176.094 -0.270 0.000 1.053 407 V CA 2.356 64.515 62.300 -0.235 0.000 1.027 407 V CB -0.839 30.917 31.823 -0.112 0.000 0.646 407 V HN 0.541 nan 8.190 nan 0.000 0.447 408 H N -1.328 117.662 119.070 -0.132 0.000 2.352 408 H HA -0.253 4.381 4.556 0.130 0.000 0.299 408 H C 2.270 177.572 175.328 -0.044 0.000 1.097 408 H CA 2.026 58.030 56.048 -0.074 0.000 1.311 408 H CB -0.082 29.690 29.762 0.016 0.000 1.377 408 H HN 0.429 nan 8.280 nan 0.000 0.504 409 F N 0.654 120.494 119.950 -0.184 0.000 2.069 409 F HA -0.330 4.280 4.527 0.137 0.000 0.298 409 F C 1.875 177.539 175.800 -0.227 0.000 1.113 409 F CA 1.714 59.559 58.000 -0.259 0.000 1.214 409 F CB -0.556 38.199 39.000 -0.408 0.000 0.978 409 F HN 0.147 nan 8.300 nan 0.000 0.474 410 Y N 0.333 120.664 120.300 0.052 0.000 2.200 410 Y HA -0.169 4.455 4.550 0.125 0.000 0.290 410 Y C 2.725 178.418 175.900 -0.346 0.000 1.137 410 Y CA 1.819 59.832 58.100 -0.144 0.000 1.163 410 Y CB -0.985 37.231 38.460 -0.407 0.000 0.988 410 Y HN 0.038 nan 8.280 nan 0.000 0.518 411 R N -0.219 120.020 120.500 -0.434 0.000 2.083 411 R HA -0.170 4.248 4.340 0.130 0.000 0.237 411 R C 2.273 178.609 176.300 0.060 0.000 1.137 411 R CA 1.943 57.972 56.100 -0.118 0.000 0.951 411 R CB -0.332 29.928 30.300 -0.065 0.000 0.851 411 R HN 0.213 nan 8.270 nan 0.000 0.434 412 S N -0.402 115.316 115.700 0.030 0.000 2.355 412 S HA -0.120 4.428 4.470 0.130 0.000 0.222 412 S C 1.673 176.260 174.600 -0.022 0.000 1.031 412 S CA 1.172 59.374 58.200 0.003 0.000 0.993 412 S CB -0.394 62.749 63.200 -0.096 0.000 0.859 412 S HN 0.370 nan 8.310 nan 0.000 0.453 413 Y N 1.605 121.771 120.300 -0.224 0.000 2.242 413 Y HA 0.047 4.678 4.550 0.135 0.000 0.291 413 Y C 2.066 177.976 175.900 0.016 0.000 1.137 413 Y CA 0.665 58.664 58.100 -0.168 0.000 1.181 413 Y CB -0.428 37.848 38.460 -0.306 0.000 0.989 413 Y HN 0.152 nan 8.280 nan 0.000 0.527 414 L N -1.272 120.083 121.223 0.221 0.000 2.141 414 L HA -0.199 4.219 4.340 0.130 0.000 0.209 414 L C 2.229 179.236 176.870 0.228 0.000 1.094 414 L CA 1.419 56.394 54.840 0.225 0.000 0.763 414 L CB -0.674 41.543 42.059 0.264 0.000 0.908 414 L HN 0.166 nan 8.230 nan 0.000 0.437 415 T N -1.192 113.448 114.554 0.144 0.000 2.788 415 T HA -0.183 4.245 4.350 0.130 0.000 0.268 415 T C 1.916 176.638 174.700 0.037 0.000 1.044 415 T CA 1.029 63.169 62.100 0.066 0.000 1.139 415 T CB -0.060 68.837 68.868 0.048 0.000 0.867 415 T HN 0.276 nan 8.240 nan 0.000 0.454 416 Q N 0.337 120.162 119.800 0.040 0.000 2.123 416 Q HA 0.058 4.476 4.340 0.130 0.000 0.199 416 Q C 2.400 178.482 176.000 0.138 0.000 0.966 416 Q CA 0.763 56.597 55.803 0.051 0.000 0.845 416 Q CB -0.654 28.071 28.738 -0.022 0.000 0.907 416 Q HN 0.381 nan 8.270 nan 0.000 0.439 417 L N 1.622 122.938 121.223 0.155 0.000 2.017 417 L HA -0.172 4.246 4.340 0.130 0.000 0.208 417 L C 2.363 179.325 176.870 0.153 0.000 1.073 417 L CA 1.984 56.945 54.840 0.201 0.000 0.745 417 L CB -0.589 41.637 42.059 0.278 0.000 0.894 417 L HN 0.088 nan 8.230 nan 0.000 0.432 418 K N -0.269 120.176 120.400 0.076 0.000 2.063 418 K HA -0.291 4.107 4.320 0.130 0.000 0.208 418 K C 2.329 178.882 176.600 -0.077 0.000 1.048 418 K CA 2.003 58.188 56.287 -0.171 0.000 0.928 418 K CB -0.249 32.005 32.500 -0.410 0.000 0.713 418 K HN 0.363 nan 8.250 nan 0.000 0.442 419 K N 0.100 120.503 120.400 0.005 0.000 2.044 419 K HA -0.189 4.209 4.320 0.130 0.000 0.210 419 K C 1.979 178.685 176.600 0.177 0.000 1.049 419 K CA 1.545 57.863 56.287 0.050 0.000 0.927 419 K CB -0.278 32.226 32.500 0.007 0.000 0.713 419 K HN 0.265 nan 8.250 nan 0.000 0.443 420 A N 1.190 124.172 122.820 0.270 0.000 1.898 420 A HA -0.107 4.291 4.320 0.130 0.000 0.216 420 A C 2.100 179.743 177.584 0.100 0.000 1.181 420 A CA 1.475 53.623 52.037 0.185 0.000 0.620 420 A CB -0.526 18.492 19.000 0.030 0.000 0.819 420 A HN 0.373 nan 8.150 nan 0.000 0.442 421 I N -0.035 120.583 120.570 0.080 0.000 2.226 421 I HA -0.225 4.023 4.170 0.130 0.000 0.245 421 I C 1.576 177.710 176.117 0.028 0.000 1.100 421 I CA 1.432 62.767 61.300 0.059 0.000 1.374 421 I CB -0.498 37.520 38.000 0.031 0.000 1.057 421 I HN 0.217 nan 8.210 nan 0.000 0.413 422 D N 0.825 121.222 120.400 -0.004 0.000 2.263 422 D HA -0.152 4.566 4.640 0.130 0.000 0.208 422 D C 1.752 178.067 176.300 0.024 0.000 0.971 422 D CA 1.028 55.020 54.000 -0.013 0.000 0.867 422 D CB -0.167 40.605 40.800 -0.047 0.000 0.929 422 D HN 0.462 nan 8.370 nan 0.000 0.492 423 E N -0.713 119.523 120.200 0.059 0.000 2.489 423 E HA 0.219 4.647 4.350 0.130 0.000 0.193 423 E C 1.060 177.696 176.600 0.061 0.000 1.057 423 E CA 0.276 56.720 56.400 0.073 0.000 0.866 423 E CB 0.528 30.305 29.700 0.128 0.000 0.916 423 E HN 0.275 nan 8.360 nan 0.000 0.500 424 G N 0.953 109.787 108.800 0.057 0.000 2.192 424 G HA2 -0.213 3.825 3.960 0.130 0.000 0.193 424 G HA3 -0.213 3.825 3.960 0.130 0.000 0.193 424 G C 0.333 175.275 174.900 0.069 0.000 0.999 424 G CA -0.226 44.909 45.100 0.058 0.000 0.659 424 G HN 0.389 nan 8.290 nan 0.000 0.503 425 A N 0.303 123.167 122.820 0.073 0.000 2.488 425 A HA 0.524 4.922 4.320 0.130 0.000 0.249 425 A C 0.626 178.283 177.584 0.122 0.000 1.083 425 A CA 0.116 52.206 52.037 0.088 0.000 0.768 425 A CB 0.146 19.193 19.000 0.077 0.000 1.017 425 A HN 0.279 nan 8.150 nan 0.000 0.496 426 N N 2.074 120.851 118.700 0.128 0.000 3.178 426 N HA 0.210 5.028 4.740 0.130 0.000 0.300 426 N C -0.730 174.891 175.510 0.184 0.000 1.242 426 N CA 0.171 53.309 53.050 0.148 0.000 1.192 426 N CB 0.349 38.913 38.487 0.128 0.000 1.463 426 N HN 0.353 nan 8.380 nan 0.000 0.539 427 V N 0.818 120.873 119.914 0.235 0.000 2.407 427 V HA 0.376 4.574 4.120 0.130 0.000 0.278 427 V C 1.127 177.432 176.094 0.352 0.000 1.037 427 V CA -0.446 62.034 62.300 0.299 0.000 0.900 427 V CB 1.346 33.397 31.823 0.379 0.000 0.983 427 V HN 0.413 nan 8.190 nan 0.000 0.459 428 A N 3.560 126.460 122.820 0.134 0.000 2.252 428 A HA 0.730 5.128 4.320 0.130 0.000 0.213 428 A C 0.921 178.127 177.584 -0.631 0.000 1.188 428 A CA 0.672 52.679 52.037 -0.050 0.000 0.863 428 A CB 0.256 19.264 19.000 0.014 0.000 0.893 428 A HN 1.146 nan 8.150 nan 0.000 0.495 429 G N -2.120 106.193 108.800 -0.813 0.000 2.523 429 G HA2 0.458 4.496 3.960 0.130 0.000 0.291 429 G HA3 0.458 4.496 3.960 0.130 0.000 0.291 429 G C -1.973 172.621 174.900 -0.510 0.000 1.450 429 G CA -0.405 44.000 45.100 -1.158 0.000 0.790 429 G HN 0.527 nan 8.290 nan 0.000 0.496 430 Y N -0.120 119.788 120.300 -0.653 0.000 2.441 430 Y HA 0.738 5.369 4.550 0.134 0.000 0.334 430 Y C -2.048 173.701 175.900 -0.252 0.000 1.061 430 Y CA -1.424 56.584 58.100 -0.153 0.000 1.032 430 Y CB 1.767 40.237 38.460 0.017 0.000 1.266 430 Y HN 0.472 nan 8.280 nan 0.000 0.441 431 F N 4.578 124.169 119.950 -0.598 0.000 2.518 431 F HA 0.751 5.354 4.527 0.126 0.000 0.323 431 F C -0.002 175.488 175.800 -0.517 0.000 1.129 431 F CA -0.856 56.880 58.000 -0.440 0.000 0.920 431 F CB 2.003 40.803 39.000 -0.333 0.000 1.160 431 F HN 0.675 nan 8.300 nan 0.000 0.440 432 A N 4.094 126.779 122.820 -0.224 0.000 2.320 432 A HA 0.252 4.650 4.320 0.130 0.000 0.287 432 A C -0.972 176.639 177.584 0.046 0.000 1.181 432 A CA -0.457 51.546 52.037 -0.056 0.000 0.831 432 A CB 0.284 19.123 19.000 -0.268 0.000 1.102 432 A HN 0.859 nan 8.150 nan 0.000 0.513 433 W N 3.994 125.333 121.300 0.065 0.000 2.342 433 W HA 0.509 5.223 4.660 0.091 0.000 0.310 433 W C -0.496 176.148 176.519 0.209 0.000 1.128 433 W CA -0.052 57.336 57.345 0.072 0.000 1.322 433 W CB 1.367 30.857 29.460 0.051 0.000 1.251 433 W HN 0.666 nan 8.180 nan 0.000 0.439 434 S N 4.402 119.902 115.700 -0.333 0.000 2.632 434 S HA 0.281 4.829 4.470 0.130 0.000 0.289 434 S C 0.464 174.835 174.600 -0.382 0.000 1.115 434 S CA -0.732 56.984 58.200 -0.807 0.000 0.889 434 S CB 1.552 63.902 63.200 -1.416 0.000 1.116 434 S HN 0.542 nan 8.310 nan 0.000 0.486 435 L N 2.923 123.924 121.223 -0.369 0.000 2.043 435 L HA 0.241 4.659 4.340 0.130 0.000 0.212 435 L C -0.153 176.604 176.870 -0.188 0.000 1.075 435 L CA 2.031 56.712 54.840 -0.265 0.000 0.752 435 L CB -0.416 41.521 42.059 -0.203 0.000 0.891 435 L HN 0.638 nan 8.230 nan 0.000 0.432 436 L N -0.411 120.689 121.223 -0.205 0.000 2.401 436 L HA 0.366 4.784 4.340 0.130 0.000 0.266 436 L C -0.693 176.134 176.870 -0.071 0.000 0.991 436 L CA -1.237 53.528 54.840 -0.125 0.000 0.818 436 L CB 1.500 43.491 42.059 -0.114 0.000 1.321 436 L HN -0.168 nan 8.230 nan 0.000 0.413 437 D N 2.200 122.605 120.400 0.008 0.000 2.472 437 D HA 0.159 4.877 4.640 0.130 0.000 0.237 437 D C -0.401 176.089 176.300 0.316 0.000 1.141 437 D CA 0.702 54.796 54.000 0.157 0.000 0.875 437 D CB 0.613 41.524 40.800 0.185 0.000 1.192 437 D HN 0.672 nan 8.370 nan 0.000 0.450 438 N N -0.471 118.424 118.700 0.325 0.000 3.439 438 N HA 0.263 5.081 4.740 0.130 0.000 0.313 438 N C -1.462 174.068 175.510 0.032 0.000 1.598 438 N CA -0.909 52.323 53.050 0.304 0.000 0.830 438 N CB 0.228 38.779 38.487 0.106 0.000 1.849 438 N HN 0.215 nan 8.380 nan 0.000 0.598 439 F N 0.819 120.584 119.950 -0.309 0.000 2.434 439 F HA 0.356 4.853 4.527 -0.051 0.000 0.358 439 F C 0.399 175.805 175.800 -0.656 0.000 1.136 439 F CA -0.378 57.157 58.000 -0.775 0.000 1.157 439 F CB 0.528 39.088 39.000 -0.734 0.000 1.167 439 F HN 0.598 nan 8.300 nan 0.000 0.539 440 E N 7.383 127.016 120.200 -0.946 0.000 2.280 440 E HA 0.200 4.628 4.350 0.130 0.000 0.279 440 E C -0.283 175.921 176.600 -0.659 0.000 1.325 440 E CA -0.204 55.811 56.400 -0.641 0.000 1.486 440 E CB -0.451 29.199 29.700 -0.083 0.000 1.466 440 E HN 0.751 nan 8.360 nan 0.000 0.473 441 W N 0.479 121.297 121.300 -0.804 0.000 2.338 441 W HA -0.508 4.326 4.660 0.289 0.000 0.294 441 W C 1.401 177.817 176.519 -0.172 0.000 1.426 441 W CA 0.729 57.774 57.345 -0.500 0.000 1.387 441 W CB -1.355 27.963 29.460 -0.236 0.000 0.897 441 W HN 0.258 nan 8.180 nan 0.000 0.509 442 L N -0.055 121.431 121.223 0.439 0.000 2.191 442 L HA -0.162 4.256 4.340 0.130 0.000 0.212 442 L C 2.089 179.044 176.870 0.141 0.000 1.103 442 L CA 1.758 56.818 54.840 0.366 0.000 0.769 442 L CB -0.886 41.377 42.059 0.339 0.000 0.908 442 L HN 0.253 nan 8.230 nan 0.000 0.438 443 S N -0.591 115.127 115.700 0.029 0.000 2.562 443 S HA 0.139 4.687 4.470 0.130 0.000 0.221 443 S C 1.480 175.968 174.600 -0.187 0.000 0.975 443 S CA 0.446 58.629 58.200 -0.029 0.000 0.918 443 S CB 0.003 63.213 63.200 0.017 0.000 0.772 443 S HN 0.661 nan 8.310 nan 0.000 0.531 444 G N 1.678 110.195 108.800 -0.472 0.000 2.672 444 G HA2 -0.354 3.684 3.960 0.130 0.000 0.324 444 G HA3 -0.354 3.684 3.960 0.130 0.000 0.324 444 G C 0.247 174.681 174.900 -0.777 0.000 1.286 444 G CA 0.916 45.550 45.100 -0.778 0.000 1.004 444 G HN 0.540 nan 8.290 nan 0.000 0.548 445 Y N 1.875 122.054 120.300 -0.202 0.000 2.470 445 Y HA 0.319 4.851 4.550 -0.031 0.000 0.284 445 Y C 2.753 178.573 175.900 -0.133 0.000 1.188 445 Y CA 1.107 59.032 58.100 -0.290 0.000 1.269 445 Y CB 0.079 38.225 38.460 -0.523 0.000 1.094 445 Y HN 0.617 nan 8.280 nan 0.000 0.518 446 T N -4.114 110.434 114.554 -0.010 0.000 3.129 446 T HA 0.078 4.506 4.350 0.130 0.000 0.251 446 T C 0.633 175.352 174.700 0.031 0.000 1.117 446 T CA 0.118 62.243 62.100 0.042 0.000 1.034 446 T CB 0.057 68.946 68.868 0.036 0.000 0.968 446 T HN 0.101 nan 8.240 nan 0.000 0.526 447 S N 0.612 116.314 115.700 0.003 0.000 2.552 447 S HA 0.637 5.185 4.470 0.130 0.000 0.314 447 S C -1.347 173.274 174.600 0.034 0.000 1.099 447 S CA -0.798 57.395 58.200 -0.012 0.000 1.070 447 S CB 0.829 64.049 63.200 0.032 0.000 0.998 447 S HN 0.197 nan 8.310 nan 0.000 0.474 448 K N 4.116 124.507 120.400 -0.014 0.000 2.404 448 K HA 0.442 4.840 4.320 0.130 0.000 0.257 448 K C -0.636 175.954 176.600 -0.016 0.000 1.026 448 K CA -0.187 56.136 56.287 0.060 0.000 0.951 448 K CB 0.389 32.938 32.500 0.082 0.000 1.203 448 K HN 0.617 nan 8.250 nan 0.000 0.446 449 F N 0.268 120.282 119.950 0.106 0.000 2.727 449 F HA 0.227 4.823 4.527 0.114 0.000 0.302 449 F C 1.407 177.231 175.800 0.040 0.000 1.097 449 F CA -0.344 57.727 58.000 0.118 0.000 1.330 449 F CB 0.482 39.663 39.000 0.302 0.000 1.084 449 F HN 0.553 nan 8.300 nan 0.000 0.578 450 G N 0.802 109.701 108.800 0.165 0.000 2.467 450 G HA2 0.305 4.343 3.960 0.130 0.000 0.257 450 G HA3 0.305 4.343 3.960 0.130 0.000 0.257 450 G C 1.130 176.109 174.900 0.131 0.000 1.227 450 G CA -0.409 44.734 45.100 0.073 0.000 0.835 450 G HN 0.418 nan 8.290 nan 0.000 0.556 451 I N -0.731 119.902 120.570 0.105 0.000 3.251 451 I HA 0.197 4.445 4.170 0.130 0.000 0.277 451 I C -0.140 176.043 176.117 0.109 0.000 1.268 451 I CA 0.103 61.498 61.300 0.160 0.000 1.449 451 I CB -0.047 38.061 38.000 0.180 0.000 1.083 451 I HN 0.010 nan 8.210 nan 0.000 0.464 452 V N 1.581 121.526 119.914 0.052 0.000 2.417 452 V HA 0.250 4.448 4.120 0.130 0.000 0.291 452 V C -0.633 175.508 176.094 0.078 0.000 1.024 452 V CA -0.735 61.593 62.300 0.046 0.000 0.861 452 V CB 1.270 33.072 31.823 -0.036 0.000 0.985 452 V HN 0.214 nan 8.190 nan 0.000 0.436 453 Y N 5.384 125.691 120.300 0.012 0.000 2.425 453 Y HA 0.480 5.118 4.550 0.146 0.000 0.331 453 Y C -0.221 175.622 175.900 -0.096 0.000 1.157 453 Y CA -0.165 57.917 58.100 -0.029 0.000 1.372 453 Y CB 1.104 39.594 38.460 0.050 0.000 1.253 453 Y HN 0.375 nan 8.280 nan 0.000 0.536 454 V N 7.003 126.377 119.914 -0.899 0.000 2.409 454 V HA 0.152 4.349 4.120 0.130 0.000 0.291 454 V C -0.539 174.637 176.094 -1.530 0.000 1.020 454 V CA -1.122 60.522 62.300 -1.092 0.000 0.848 454 V CB 1.504 32.679 31.823 -1.080 0.000 0.990 454 V HN 0.757 nan 8.190 nan 0.000 0.430 455 D N 3.735 123.470 120.400 -1.107 0.000 2.336 455 D HA 0.161 4.879 4.640 0.130 0.000 0.249 455 D C 0.414 176.395 176.300 -0.532 0.000 1.213 455 D CA -0.095 53.526 54.000 -0.632 0.000 0.870 455 D CB 0.933 41.634 40.800 -0.165 0.000 1.076 455 D HN 0.398 nan 8.370 nan 0.000 0.483 456 F N 2.714 122.533 119.950 -0.220 0.000 2.802 456 F HA 0.048 4.610 4.527 0.059 0.000 0.300 456 F C 1.937 177.639 175.800 -0.163 0.000 1.168 456 F CA -0.076 57.788 58.000 -0.226 0.000 1.433 456 F CB -0.006 38.808 39.000 -0.310 0.000 1.115 456 F HN 0.342 nan 8.300 nan 0.000 0.582 457 N N -0.633 118.073 118.700 0.010 0.000 2.305 457 N HA -0.068 4.750 4.740 0.130 0.000 0.179 457 N C 2.099 177.594 175.510 -0.024 0.000 1.019 457 N CA 1.939 54.994 53.050 0.007 0.000 0.869 457 N CB -0.481 38.025 38.487 0.031 0.000 1.000 457 N HN 0.274 nan 8.380 nan 0.000 0.431 458 T N -1.775 112.748 114.554 -0.051 0.000 3.014 458 T HA 0.285 4.713 4.350 0.130 0.000 0.250 458 T C 1.099 175.734 174.700 -0.107 0.000 1.060 458 T CA -0.025 62.041 62.100 -0.056 0.000 1.040 458 T CB 0.289 69.141 68.868 -0.026 0.000 0.971 458 T HN 0.155 nan 8.240 nan 0.000 0.497 459 L N -0.226 120.884 121.223 -0.188 0.000 4.884 459 L HA -0.177 4.241 4.340 0.130 0.000 0.430 459 L C -0.004 176.698 176.870 -0.281 0.000 1.087 459 L CA 0.445 55.125 54.840 -0.266 0.000 1.033 459 L CB -1.998 39.961 42.059 -0.165 0.000 2.030 459 L HN 0.458 nan 8.230 nan 0.000 0.762 460 E N 0.590 120.644 120.200 -0.244 0.000 2.413 460 E HA 0.217 4.645 4.350 0.130 0.000 0.263 460 E C 0.377 176.733 176.600 -0.407 0.000 1.015 460 E CA -0.117 56.109 56.400 -0.289 0.000 0.916 460 E CB 0.485 30.055 29.700 -0.217 0.000 0.947 460 E HN 0.077 nan 8.360 nan 0.000 0.440 461 R N 2.145 122.391 120.500 -0.422 0.000 2.368 461 R HA 0.346 4.764 4.340 0.130 0.000 0.302 461 R C -0.637 175.398 176.300 -0.442 0.000 1.002 461 R CA -0.241 55.648 56.100 -0.353 0.000 0.929 461 R CB 0.842 31.002 30.300 -0.234 0.000 1.073 461 R HN 0.495 nan 8.270 nan 0.000 0.464 462 H N 2.559 121.646 119.070 0.029 0.000 3.018 462 H HA 0.253 4.885 4.556 0.127 0.000 0.334 462 H C -2.427 172.974 175.328 0.121 0.000 0.983 462 H CA -2.114 54.008 56.048 0.124 0.000 1.363 462 H CB 1.922 31.826 29.762 0.237 0.000 1.668 462 H HN 0.324 nan 8.280 nan 0.000 0.513 463 P HA 0.012 nan 4.420 nan 0.000 0.265 463 P C 0.103 177.479 177.300 0.127 0.000 1.193 463 P CA 0.186 63.285 63.100 -0.002 0.000 0.765 463 P CB 1.159 32.644 31.700 -0.358 0.000 0.823 464 K N 1.902 122.385 120.400 0.139 0.000 2.127 464 K HA 0.434 4.832 4.320 0.130 0.000 0.240 464 K C 1.541 178.327 176.600 0.310 0.000 1.024 464 K CA -0.518 55.908 56.287 0.231 0.000 0.918 464 K CB 0.311 32.946 32.500 0.225 0.000 1.108 464 K HN 0.280 nan 8.250 nan 0.000 0.485 465 A N 0.897 123.945 122.820 0.380 0.000 1.917 465 A HA -0.226 4.172 4.320 0.130 0.000 0.219 465 A C 2.174 180.063 177.584 0.509 0.000 1.182 465 A CA 2.444 54.793 52.037 0.520 0.000 0.633 465 A CB -1.076 18.186 19.000 0.436 0.000 0.819 465 A HN 0.795 nan 8.150 nan 0.000 0.448 466 S N 0.260 116.173 115.700 0.355 0.000 2.383 466 S HA -0.031 4.517 4.470 0.130 0.000 0.229 466 S C 2.079 176.923 174.600 0.407 0.000 1.030 466 S CA 1.442 59.839 58.200 0.328 0.000 1.002 466 S CB -0.787 62.624 63.200 0.352 0.000 0.829 466 S HN 0.975 nan 8.310 nan 0.000 0.467 467 A N 0.986 123.979 122.820 0.288 0.000 1.902 467 A HA 0.005 4.403 4.320 0.130 0.000 0.217 467 A C 2.027 179.682 177.584 0.118 0.000 1.181 467 A CA 1.427 53.569 52.037 0.177 0.000 0.623 467 A CB -1.192 17.762 19.000 -0.077 0.000 0.818 467 A HN 0.658 nan 8.150 nan 0.000 0.443 468 Y N -2.779 117.720 120.300 0.332 0.000 2.293 468 Y HA -0.202 4.428 4.550 0.134 0.000 0.291 468 Y C 2.208 178.309 175.900 0.335 0.000 1.137 468 Y CA 1.082 59.379 58.100 0.327 0.000 1.202 468 Y CB -0.351 38.332 38.460 0.372 0.000 0.990 468 Y HN 0.608 nan 8.280 nan 0.000 0.537 469 W N 0.057 121.447 121.300 0.150 0.000 2.335 469 W HA -0.276 4.461 4.660 0.128 0.000 0.311 469 W C 1.639 177.918 176.519 -0.400 0.000 1.213 469 W CA 1.824 58.861 57.345 -0.513 0.000 1.274 469 W CB -0.714 28.224 29.460 -0.871 0.000 1.148 469 W HN 0.015 nan 8.180 nan 0.000 0.498 470 F N 0.392 120.355 119.950 0.022 0.000 2.134 470 F HA -0.151 4.456 4.527 0.133 0.000 0.299 470 F C 2.761 178.275 175.800 -0.478 0.000 1.097 470 F CA 2.305 60.131 58.000 -0.290 0.000 1.264 470 F CB -1.151 37.740 39.000 -0.182 0.000 1.001 470 F HN -0.185 nan 8.300 nan 0.000 0.479 471 R N 0.450 120.900 120.500 -0.084 0.000 2.103 471 R HA -0.193 4.225 4.340 0.130 0.000 0.242 471 R C 1.810 178.015 176.300 -0.159 0.000 1.142 471 R CA 2.160 58.191 56.100 -0.116 0.000 0.960 471 R CB -0.411 29.926 30.300 0.062 0.000 0.858 471 R HN 0.169 nan 8.270 nan 0.000 0.439 472 D N -0.003 120.317 120.400 -0.133 0.000 2.117 472 D HA -0.191 4.527 4.640 0.130 0.000 0.198 472 D C 1.821 177.899 176.300 -0.369 0.000 0.982 472 D CA 0.994 54.898 54.000 -0.160 0.000 0.828 472 D CB -0.202 40.599 40.800 0.002 0.000 0.967 472 D HN 0.213 nan 8.370 nan 0.000 0.464 473 M N 0.124 119.322 119.600 -0.669 0.000 2.159 473 M HA -0.075 4.483 4.480 0.130 0.000 0.263 473 M C 1.509 177.463 176.300 -0.577 0.000 1.063 473 M CA 1.144 55.976 55.300 -0.779 0.000 1.110 473 M CB -0.133 31.686 32.600 -1.302 0.000 1.374 473 M HN 0.011 nan 8.290 nan 0.000 0.411 474 L N 0.479 121.363 121.223 -0.566 0.000 2.607 474 L HA 0.065 4.483 4.340 0.130 0.000 0.228 474 L C 0.718 177.272 176.870 -0.526 0.000 1.123 474 L CA -0.279 54.208 54.840 -0.589 0.000 0.890 474 L CB -0.311 41.341 42.059 -0.679 0.000 1.103 474 L HN 0.215 nan 8.230 nan 0.000 0.468 475 K N -0.042 120.141 120.400 -0.362 0.000 2.489 475 K HA 0.048 4.446 4.320 0.130 0.000 0.278 475 K C -0.566 175.887 176.600 -0.246 0.000 1.000 475 K CA -0.046 56.094 56.287 -0.244 0.000 1.012 475 K CB 0.555 32.979 32.500 -0.127 0.000 0.903 475 K HN 0.084 nan 8.250 nan 0.000 0.485 476 H N 0.000 119.033 119.070 -0.061 0.000 2.539 476 H HA 0.000 4.633 4.556 0.129 0.000 0.296 476 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 476 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496