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 2vod_1_B DATA FIRST_RESID 5 DATA SEQUENCE GDNEKMAALE AKICHQIEYY FGDFNLPRDK FLKEQIKLDE GWVPLEIMIK DATA SEQUENCE FNRLNRLTTD FNVIVEALSK SKAELMEISE DKTKIRRSPS KPLPEVTDEY DATA SEQUENCE KNDVKNRSVY IKGFPTDATL DDIKEWLEDK GQVLNIQMRR TLHKAFKGSI DATA SEQUENCE FVVFDSIESA KKFVETPGQK YKETDLLILF KDDYFAKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 5 G C 0.000 174.900 174.900 0.000 0.000 0.946 5 G CA 0.000 45.100 45.100 0.000 0.000 0.502 6 D N -0.254 120.146 120.400 0.000 0.000 2.819 6 D HA -0.024 4.619 4.640 0.004 0.000 0.116 6 D C 0.056 176.356 176.300 -0.001 0.000 0.919 6 D CA -0.472 53.528 54.000 0.000 0.000 1.623 6 D CB -0.130 40.670 40.800 0.000 0.000 2.576 6 D HN -0.055 nan 8.370 nan 0.000 0.827 7 N N 1.235 119.934 118.700 -0.001 0.000 2.289 7 N HA -0.140 4.602 4.740 0.004 0.000 0.184 7 N C 1.741 177.249 175.510 -0.003 0.000 1.016 7 N CA 1.224 54.273 53.050 -0.002 0.000 0.872 7 N CB 0.319 38.805 38.487 -0.002 0.000 0.973 7 N HN 0.672 nan 8.380 nan 0.000 0.433 8 E N 1.117 121.316 120.200 -0.002 0.000 2.077 8 E HA -0.171 4.181 4.350 0.004 0.000 0.193 8 E C 1.421 178.019 176.600 -0.003 0.000 0.989 8 E CA 1.058 57.456 56.400 -0.002 0.000 0.800 8 E CB -0.266 29.434 29.700 -0.000 0.000 0.746 8 E HN 0.246 nan 8.360 nan 0.000 0.452 9 K N -0.243 120.156 120.400 -0.002 0.000 2.148 9 K HA -0.034 4.289 4.320 0.004 0.000 0.204 9 K C 2.234 178.831 176.600 -0.004 0.000 1.050 9 K CA 1.057 57.343 56.287 -0.001 0.000 0.942 9 K CB -0.120 32.381 32.500 0.000 0.000 0.724 9 K HN 0.146 nan 8.250 nan 0.000 0.446 10 M N 0.918 120.515 119.600 -0.004 0.000 2.086 10 M HA -0.115 4.367 4.480 0.004 0.000 0.261 10 M C 2.324 178.618 176.300 -0.011 0.000 1.067 10 M CA 1.605 56.902 55.300 -0.005 0.000 1.116 10 M CB -0.827 31.770 32.600 -0.004 0.000 1.348 10 M HN 0.179 nan 8.290 nan 0.000 0.407 11 A N -0.329 122.484 122.820 -0.012 0.000 1.902 11 A HA -0.039 4.283 4.320 0.004 0.000 0.217 11 A C 2.330 179.898 177.584 -0.028 0.000 1.181 11 A CA 2.186 54.211 52.037 -0.020 0.000 0.623 11 A CB -1.029 17.962 19.000 -0.014 0.000 0.818 11 A HN 0.536 nan 8.150 nan 0.000 0.443 12 A N -0.497 122.312 122.820 -0.018 0.000 1.933 12 A HA -0.064 4.259 4.320 0.004 0.000 0.218 12 A C 2.215 179.784 177.584 -0.026 0.000 1.175 12 A CA 1.506 53.532 52.037 -0.018 0.000 0.628 12 A CB -0.545 18.452 19.000 -0.005 0.000 0.814 12 A HN 0.557 nan 8.150 nan 0.000 0.444 13 L N -0.694 120.517 121.223 -0.020 0.000 2.027 13 L HA -0.167 4.175 4.340 0.004 0.000 0.206 13 L C 2.552 179.403 176.870 -0.033 0.000 1.074 13 L CA 1.829 56.659 54.840 -0.017 0.000 0.745 13 L CB -0.419 41.636 42.059 -0.006 0.000 0.898 13 L HN 0.494 nan 8.230 nan 0.000 0.433 14 E N -0.161 120.015 120.200 -0.038 0.000 2.118 14 E HA -0.253 4.100 4.350 0.004 0.000 0.195 14 E C 2.115 178.650 176.600 -0.109 0.000 0.992 14 E CA 1.177 57.546 56.400 -0.052 0.000 0.804 14 E CB -0.158 29.517 29.700 -0.041 0.000 0.741 14 E HN 0.633 nan 8.360 nan 0.000 0.458 15 A N 1.627 124.360 122.820 -0.145 0.000 1.902 15 A HA -0.212 4.110 4.320 0.004 0.000 0.217 15 A C 1.942 179.285 177.584 -0.402 0.000 1.181 15 A CA 1.394 53.246 52.037 -0.308 0.000 0.623 15 A CB -0.257 18.601 19.000 -0.237 0.000 0.818 15 A HN 0.052 nan 8.150 nan 0.000 0.443 16 K N -0.499 119.799 120.400 -0.170 0.000 2.097 16 K HA -0.043 4.279 4.320 0.004 0.000 0.206 16 K C 1.764 178.331 176.600 -0.055 0.000 1.049 16 K CA 1.409 57.654 56.287 -0.070 0.000 0.933 16 K CB -0.347 32.144 32.500 -0.015 0.000 0.717 16 K HN 0.536 nan 8.250 nan 0.000 0.442 17 I N 0.638 121.173 120.570 -0.059 0.000 2.252 17 I HA -0.342 3.830 4.170 0.004 0.000 0.245 17 I C 2.453 178.552 176.117 -0.030 0.000 1.102 17 I CA 0.912 62.200 61.300 -0.021 0.000 1.385 17 I CB -0.304 37.694 38.000 -0.004 0.000 1.064 17 I HN 0.244 nan 8.210 nan 0.000 0.414 18 C N 0.043 119.291 119.300 -0.086 0.000 2.432 18 C HA -0.195 4.267 4.460 0.004 0.000 0.277 18 C C 2.698 177.708 174.990 0.033 0.000 1.249 18 C CA 1.025 60.007 59.018 -0.059 0.000 1.725 18 C CB -1.462 26.204 27.740 -0.123 0.000 2.028 18 C HN 0.502 nan 8.230 nan 0.000 0.477 19 H N -0.681 118.383 119.070 -0.011 0.000 2.353 19 H HA -0.199 4.359 4.556 0.004 0.000 0.300 19 H C 2.350 177.659 175.328 -0.033 0.000 1.090 19 H CA 1.590 57.630 56.048 -0.012 0.000 1.327 19 H CB -0.061 29.687 29.762 -0.024 0.000 1.383 19 H HN 0.372 nan 8.280 nan 0.000 0.508 20 Q N 1.185 121.006 119.800 0.034 0.000 2.046 20 Q HA -0.094 4.248 4.340 0.004 0.000 0.200 20 Q C 2.174 177.972 176.000 -0.338 0.000 0.975 20 Q CA 1.359 57.059 55.803 -0.171 0.000 0.836 20 Q CB -0.222 28.419 28.738 -0.163 0.000 0.896 20 Q HN 0.499 nan 8.270 nan 0.000 0.428 21 I N 0.266 120.774 120.570 -0.103 0.000 2.226 21 I HA -0.245 3.927 4.170 0.004 0.000 0.245 21 I C 1.885 178.122 176.117 0.200 0.000 1.100 21 I CA 1.413 62.765 61.300 0.086 0.000 1.374 21 I CB -0.276 37.797 38.000 0.122 0.000 1.057 21 I HN 0.299 nan 8.210 nan 0.000 0.413 22 E N -0.244 120.032 120.200 0.127 0.000 2.268 22 E HA -0.243 4.109 4.350 0.004 0.000 0.195 22 E C 1.842 178.537 176.600 0.158 0.000 0.995 22 E CA 0.902 57.393 56.400 0.152 0.000 0.836 22 E CB -0.078 29.696 29.700 0.122 0.000 0.763 22 E HN 0.523 nan 8.360 nan 0.000 0.491 23 Y N 0.092 120.402 120.300 0.017 0.000 2.206 23 Y HA -0.213 4.340 4.550 0.004 0.000 0.292 23 Y C 1.630 177.611 175.900 0.135 0.000 1.123 23 Y CA 1.432 59.542 58.100 0.018 0.000 1.142 23 Y CB -0.390 38.010 38.460 -0.100 0.000 1.006 23 Y HN 0.042 nan 8.280 nan 0.000 0.518 24 Y N -1.414 118.943 120.300 0.095 0.000 2.151 24 Y HA -0.302 4.251 4.550 0.004 0.000 0.284 24 Y C 1.695 177.468 175.900 -0.212 0.000 1.166 24 Y CA 1.156 59.235 58.100 -0.034 0.000 1.163 24 Y CB -0.509 37.958 38.460 0.012 0.000 0.974 24 Y HN 0.068 nan 8.280 nan 0.000 0.511 25 F N -0.083 119.925 119.950 0.097 0.000 2.732 25 F HA 0.220 4.749 4.527 0.003 0.000 0.303 25 F C 1.531 177.316 175.800 -0.024 0.000 1.110 25 F CA -0.248 57.767 58.000 0.026 0.000 1.355 25 F CB -0.464 38.545 39.000 0.015 0.000 1.081 25 F HN -0.169 nan 8.300 nan 0.000 0.565 26 G N -0.272 108.565 108.800 0.063 0.000 2.634 26 G HA2 0.009 3.971 3.960 0.004 0.000 0.255 26 G HA3 0.009 3.971 3.960 0.004 0.000 0.255 26 G C 0.422 175.336 174.900 0.023 0.000 1.205 26 G CA -0.325 44.794 45.100 0.032 0.000 0.884 26 G HN 0.037 nan 8.290 nan 0.000 0.549 27 D N -0.588 119.857 120.400 0.075 0.000 2.149 27 D HA -0.139 4.503 4.640 0.004 0.000 0.198 27 D C 1.826 178.190 176.300 0.108 0.000 0.990 27 D CA 0.975 55.033 54.000 0.098 0.000 0.839 27 D CB -0.103 40.799 40.800 0.170 0.000 0.948 27 D HN 0.300 nan 8.370 nan 0.000 0.460 28 F N 0.880 120.832 119.950 0.004 0.000 2.118 28 F HA -0.057 4.472 4.527 0.003 0.000 0.293 28 F C 2.042 177.814 175.800 -0.045 0.000 1.102 28 F CA 1.101 59.111 58.000 0.016 0.000 1.247 28 F CB -0.086 38.944 39.000 0.050 0.000 1.017 28 F HN -0.124 nan 8.300 nan 0.000 0.475 29 N N 0.598 119.281 118.700 -0.028 0.000 2.173 29 N HA -0.157 4.585 4.740 0.004 0.000 0.184 29 N C 2.074 177.514 175.510 -0.117 0.000 1.025 29 N CA 1.166 54.146 53.050 -0.117 0.000 0.852 29 N CB -0.386 37.880 38.487 -0.369 0.000 0.998 29 N HN 0.331 nan 8.380 nan 0.000 0.427 30 L N 2.257 123.410 121.223 -0.116 0.000 2.021 30 L HA -0.092 4.251 4.340 0.004 0.000 0.215 30 L C -1.015 175.799 176.870 -0.093 0.000 1.074 30 L CA 2.074 56.855 54.840 -0.099 0.000 0.760 30 L CB -1.686 40.332 42.059 -0.069 0.000 0.889 30 L HN 0.150 nan 8.230 nan 0.000 0.433 31 P HA -0.139 nan 4.420 nan 0.000 0.225 31 P C 0.786 178.023 177.300 -0.105 0.000 1.148 31 P CA 1.431 64.466 63.100 -0.108 0.000 0.779 31 P CB -0.121 31.503 31.700 -0.127 0.000 0.780 32 R N -1.852 118.579 120.500 -0.115 0.000 2.397 32 R HA 0.176 4.518 4.340 0.004 0.000 0.241 32 R C 0.175 176.454 176.300 -0.034 0.000 0.914 32 R CA -0.022 56.029 56.100 -0.083 0.000 1.071 32 R CB -0.227 30.007 30.300 -0.110 0.000 1.116 32 R HN -0.117 nan 8.270 nan 0.000 0.524 33 D N 2.672 123.052 120.400 -0.034 0.000 2.500 33 D HA 0.020 4.662 4.640 0.004 0.000 0.219 33 D C 0.721 177.020 176.300 -0.001 0.000 1.137 33 D CA -0.169 53.830 54.000 -0.001 0.000 0.946 33 D CB 1.051 41.850 40.800 -0.001 0.000 1.022 33 D HN 0.170 nan 8.370 nan 0.000 0.518 34 K N 3.492 123.900 120.400 0.014 0.000 2.020 34 K HA -0.226 4.097 4.320 0.004 0.000 0.212 34 K C 1.817 178.427 176.600 0.016 0.000 1.050 34 K CA 0.983 57.276 56.287 0.009 0.000 0.929 34 K CB -1.222 31.290 32.500 0.020 0.000 0.714 34 K HN 0.413 nan 8.250 nan 0.000 0.443 35 F N 1.823 121.728 119.950 -0.075 0.000 2.095 35 F HA -0.115 4.415 4.527 0.004 0.000 0.298 35 F C 2.293 178.056 175.800 -0.062 0.000 1.104 35 F CA 1.291 59.241 58.000 -0.083 0.000 1.232 35 F CB -0.262 38.652 39.000 -0.142 0.000 0.987 35 F HN -0.023 nan 8.300 nan 0.000 0.475 36 L N 0.084 121.304 121.223 -0.004 0.000 2.056 36 L HA -0.218 4.124 4.340 0.004 0.000 0.207 36 L C 2.381 179.148 176.870 -0.171 0.000 1.078 36 L CA 1.583 56.359 54.840 -0.107 0.000 0.749 36 L CB -0.476 41.538 42.059 -0.075 0.000 0.901 36 L HN 0.155 nan 8.230 nan 0.000 0.433 37 K N -0.258 120.068 120.400 -0.124 0.000 2.097 37 K HA -0.202 4.120 4.320 0.004 0.000 0.206 37 K C 1.874 178.400 176.600 -0.122 0.000 1.049 37 K CA 1.471 57.696 56.287 -0.104 0.000 0.933 37 K CB -0.050 32.404 32.500 -0.077 0.000 0.717 37 K HN 0.409 nan 8.250 nan 0.000 0.442 38 E N 0.525 120.624 120.200 -0.168 0.000 2.028 38 E HA -0.184 4.168 4.350 0.004 0.000 0.191 38 E C 2.164 178.644 176.600 -0.199 0.000 0.988 38 E CA 0.842 57.136 56.400 -0.176 0.000 0.799 38 E CB 0.017 29.593 29.700 -0.207 0.000 0.755 38 E HN 0.236 nan 8.360 nan 0.000 0.447 39 Q N 0.557 120.168 119.800 -0.315 0.000 2.152 39 Q HA -0.171 4.172 4.340 0.004 0.000 0.206 39 Q C 2.276 178.222 176.000 -0.091 0.000 0.985 39 Q CA 1.211 56.870 55.803 -0.241 0.000 0.863 39 Q CB -0.402 28.155 28.738 -0.302 0.000 0.904 39 Q HN 0.438 nan 8.270 nan 0.000 0.422 40 I N 0.575 121.101 120.570 -0.073 0.000 2.454 40 I HA -0.241 3.931 4.170 0.004 0.000 0.254 40 I C 1.946 178.045 176.117 -0.029 0.000 1.156 40 I CA 1.073 62.360 61.300 -0.021 0.000 1.433 40 I CB -0.159 37.830 38.000 -0.017 0.000 1.082 40 I HN 0.155 nan 8.210 nan 0.000 0.432 41 K N 0.542 120.915 120.400 -0.045 0.000 2.365 41 K HA 0.035 4.357 4.320 0.004 0.000 0.197 41 K C 1.969 178.559 176.600 -0.017 0.000 1.042 41 K CA 0.652 56.918 56.287 -0.034 0.000 0.987 41 K CB 0.109 32.583 32.500 -0.042 0.000 0.779 41 K HN 0.324 nan 8.250 nan 0.000 0.484 42 L N 0.525 121.740 121.223 -0.014 0.000 2.056 42 L HA -0.123 4.219 4.340 0.004 0.000 0.207 42 L C 0.796 177.688 176.870 0.037 0.000 1.078 42 L CA 0.980 55.822 54.840 0.004 0.000 0.749 42 L CB -0.062 41.995 42.059 -0.002 0.000 0.901 42 L HN 0.131 nan 8.230 nan 0.000 0.433 43 D N -0.283 120.159 120.400 0.070 0.000 2.714 43 D HA 0.079 4.721 4.640 0.004 0.000 0.264 43 D C -0.220 176.188 176.300 0.180 0.000 1.231 43 D CA -0.199 53.881 54.000 0.133 0.000 0.802 43 D CB 0.163 41.066 40.800 0.171 0.000 1.319 43 D HN 0.034 nan 8.370 nan 0.000 0.528 44 E N 0.714 120.961 120.200 0.077 0.000 2.660 44 E HA -0.255 4.098 4.350 0.004 0.000 0.260 44 E C 1.105 177.596 176.600 -0.181 0.000 1.122 44 E CA 1.317 57.713 56.400 -0.006 0.000 0.755 44 E CB -1.733 28.015 29.700 0.080 0.000 1.345 44 E HN 0.885 nan 8.360 nan 0.000 0.421 45 G N -1.274 107.460 108.800 -0.111 0.000 2.258 45 G HA2 -0.333 3.629 3.960 0.004 0.000 0.233 45 G HA3 -0.333 3.629 3.960 0.004 0.000 0.233 45 G C 0.130 174.960 174.900 -0.117 0.000 1.006 45 G CA 0.043 45.046 45.100 -0.161 0.000 0.620 45 G HN 0.174 nan 8.290 nan 0.000 0.511 46 W N 0.629 121.935 121.300 0.011 0.000 2.223 46 W HA 0.468 5.131 4.660 0.004 0.000 0.334 46 W C 0.337 176.871 176.519 0.024 0.000 1.334 46 W CA -0.372 56.973 57.345 -0.000 0.000 1.246 46 W CB 0.814 30.262 29.460 -0.021 0.000 1.184 46 W HN 0.162 nan 8.180 nan 0.000 0.563 47 V N 5.194 125.292 119.914 0.308 0.000 2.483 47 V HA 0.277 4.399 4.120 0.004 0.000 0.297 47 V C -2.040 174.145 176.094 0.152 0.000 1.027 47 V CA -2.546 59.885 62.300 0.218 0.000 0.855 47 V CB 1.661 33.654 31.823 0.284 0.000 0.995 47 V HN 0.292 nan 8.190 nan 0.000 0.424 48 P HA 0.197 nan 4.420 nan 0.000 0.269 48 P C 0.998 178.260 177.300 -0.063 0.000 1.209 48 P CA -0.015 63.076 63.100 -0.015 0.000 0.776 48 P CB 0.763 32.461 31.700 -0.004 0.000 0.876 49 L N 1.317 122.379 121.223 -0.269 0.000 2.201 49 L HA -0.157 4.185 4.340 0.004 0.000 0.212 49 L C 2.127 178.877 176.870 -0.201 0.000 1.105 49 L CA 1.311 55.923 54.840 -0.380 0.000 0.775 49 L CB -0.594 40.912 42.059 -0.922 0.000 0.913 49 L HN 0.443 nan 8.230 nan 0.000 0.440 50 E N 0.272 120.381 120.200 -0.153 0.000 2.118 50 E HA -0.206 4.146 4.350 0.004 0.000 0.195 50 E C 2.222 178.946 176.600 0.207 0.000 0.992 50 E CA 1.168 57.681 56.400 0.188 0.000 0.804 50 E CB 0.013 29.809 29.700 0.159 0.000 0.741 50 E HN 0.404 nan 8.360 nan 0.000 0.458 51 I N 0.251 120.927 120.570 0.176 0.000 2.277 51 I HA -0.171 4.001 4.170 0.004 0.000 0.243 51 I C 2.331 178.676 176.117 0.380 0.000 1.094 51 I CA 0.726 62.193 61.300 0.279 0.000 1.393 51 I CB -0.884 37.292 38.000 0.294 0.000 1.078 51 I HN 0.118 nan 8.210 nan 0.000 0.417 52 M N 1.121 120.873 119.600 0.253 0.000 2.106 52 M HA -0.180 4.303 4.480 0.004 0.000 0.259 52 M C 2.100 178.570 176.300 0.282 0.000 1.068 52 M CA 1.645 57.023 55.300 0.130 0.000 1.100 52 M CB -0.808 31.797 32.600 0.009 0.000 1.351 52 M HN 0.334 nan 8.290 nan 0.000 0.404 53 I N -3.145 117.600 120.570 0.291 0.000 3.241 53 I HA -0.179 3.994 4.170 0.004 0.000 0.280 53 I C 1.294 177.568 176.117 0.261 0.000 1.320 53 I CA 1.074 62.545 61.300 0.285 0.000 1.413 53 I CB -0.627 37.553 38.000 0.300 0.000 1.060 53 I HN 0.156 nan 8.210 nan 0.000 0.500 54 K N 0.669 121.247 120.400 0.297 0.000 2.459 54 K HA 0.128 4.450 4.320 0.004 0.000 0.193 54 K C -0.205 176.449 176.600 0.089 0.000 1.030 54 K CA 0.201 56.578 56.287 0.150 0.000 1.026 54 K CB 0.022 32.564 32.500 0.071 0.000 0.809 54 K HN 0.167 nan 8.250 nan 0.000 0.504 55 F N 2.115 122.046 119.950 -0.032 0.000 2.466 55 F HA 0.085 4.615 4.527 0.004 0.000 0.363 55 F C 1.226 177.051 175.800 0.042 0.000 1.109 55 F CA -0.443 57.506 58.000 -0.085 0.000 1.161 55 F CB 0.068 38.956 39.000 -0.188 0.000 1.117 55 F HN 0.023 nan 8.300 nan 0.000 0.539 56 N N 2.508 121.277 118.700 0.116 0.000 2.037 56 N HA -0.236 4.506 4.740 0.004 0.000 0.196 56 N C 1.802 177.411 175.510 0.166 0.000 1.034 56 N CA 1.501 54.616 53.050 0.108 0.000 0.861 56 N CB -0.073 38.436 38.487 0.037 0.000 1.039 56 N HN 0.526 nan 8.380 nan 0.000 0.427 57 R N 0.173 120.816 120.500 0.239 0.000 2.120 57 R HA -0.094 4.248 4.340 0.004 0.000 0.234 57 R C 2.091 178.516 176.300 0.209 0.000 1.123 57 R CA 0.723 56.944 56.100 0.202 0.000 0.975 57 R CB -0.261 30.160 30.300 0.202 0.000 0.866 57 R HN 0.251 nan 8.270 nan 0.000 0.446 58 L N 1.728 123.147 121.223 0.327 0.000 2.068 58 L HA -0.116 4.226 4.340 0.004 0.000 0.204 58 L C 2.032 179.014 176.870 0.187 0.000 1.076 58 L CA 1.736 56.732 54.840 0.261 0.000 0.753 58 L CB -0.819 41.457 42.059 0.362 0.000 0.910 58 L HN 0.167 nan 8.230 nan 0.000 0.439 59 N N 0.227 119.044 118.700 0.196 0.000 2.205 59 N HA -0.276 4.466 4.740 0.004 0.000 0.186 59 N C 1.799 177.365 175.510 0.094 0.000 1.015 59 N CA 1.511 54.644 53.050 0.138 0.000 0.862 59 N CB -0.190 38.373 38.487 0.128 0.000 0.986 59 N HN 0.475 nan 8.380 nan 0.000 0.429 60 R N 0.062 120.616 120.500 0.090 0.000 2.148 60 R HA 0.067 4.409 4.340 0.004 0.000 0.227 60 R C 2.329 178.659 176.300 0.051 0.000 1.103 60 R CA 0.680 56.815 56.100 0.059 0.000 0.983 60 R CB -0.069 30.262 30.300 0.051 0.000 0.874 60 R HN 0.320 nan 8.270 nan 0.000 0.451 61 L N -0.825 120.436 121.223 0.062 0.000 2.102 61 L HA 0.038 4.381 4.340 0.004 0.000 0.202 61 L C 1.144 178.041 176.870 0.045 0.000 1.076 61 L CA 0.855 55.724 54.840 0.047 0.000 0.761 61 L CB 0.067 42.156 42.059 0.049 0.000 0.921 61 L HN 0.094 nan 8.230 nan 0.000 0.444 62 T N -3.358 111.233 114.554 0.062 0.000 2.770 62 T HA 0.112 4.464 4.350 0.004 0.000 0.323 62 T C -0.148 174.598 174.700 0.076 0.000 1.683 62 T CA -0.169 61.964 62.100 0.055 0.000 1.024 62 T CB 1.715 70.612 68.868 0.049 0.000 1.557 62 T HN -0.110 nan 8.240 nan 0.000 0.494 63 T N 0.755 115.339 114.554 0.050 0.000 3.043 63 T HA 0.268 4.620 4.350 0.004 0.000 0.272 63 T C -0.125 174.572 174.700 -0.005 0.000 0.990 63 T CA -0.060 62.071 62.100 0.052 0.000 0.897 63 T CB -0.162 68.710 68.868 0.006 0.000 1.111 63 T HN 0.562 nan 8.240 nan 0.000 0.529 64 D N 1.100 121.498 120.400 -0.003 0.000 2.339 64 D HA 0.046 4.688 4.640 0.004 0.000 0.256 64 D C 0.728 177.104 176.300 0.127 0.000 1.214 64 D CA -0.215 53.762 54.000 -0.039 0.000 0.877 64 D CB 0.411 41.200 40.800 -0.018 0.000 1.111 64 D HN 0.105 nan 8.370 nan 0.000 0.478 65 F N 3.301 123.265 119.950 0.024 0.000 2.065 65 F HA -0.223 4.306 4.527 0.004 0.000 0.298 65 F C 2.227 178.035 175.800 0.013 0.000 1.112 65 F CA 0.781 58.794 58.000 0.021 0.000 1.212 65 F CB -1.070 37.940 39.000 0.018 0.000 0.975 65 F HN 0.449 nan 8.300 nan 0.000 0.476 66 N N 0.460 119.284 118.700 0.206 0.000 2.104 66 N HA -0.138 4.605 4.740 0.004 0.000 0.190 66 N C 2.160 177.717 175.510 0.077 0.000 1.024 66 N CA 1.336 54.452 53.050 0.110 0.000 0.853 66 N CB -0.798 37.730 38.487 0.070 0.000 1.008 66 N HN 0.147 nan 8.380 nan 0.000 0.424 67 V N 2.005 121.963 119.914 0.072 0.000 2.295 67 V HA -0.167 3.955 4.120 0.004 0.000 0.246 67 V C 2.346 178.473 176.094 0.054 0.000 1.049 67 V CA 1.152 63.482 62.300 0.050 0.000 1.024 67 V CB -0.392 31.455 31.823 0.041 0.000 0.648 67 V HN 0.210 nan 8.190 nan 0.000 0.447 68 I N -0.381 120.241 120.570 0.086 0.000 2.163 68 I HA -0.230 3.942 4.170 0.004 0.000 0.243 68 I C 2.415 178.559 176.117 0.046 0.000 1.085 68 I CA 1.396 62.741 61.300 0.075 0.000 1.347 68 I CB -0.485 37.584 38.000 0.116 0.000 1.044 68 I HN 0.145 nan 8.210 nan 0.000 0.408 69 V N 1.141 121.086 119.914 0.051 0.000 2.332 69 V HA -0.307 3.816 4.120 0.004 0.000 0.248 69 V C 3.031 179.135 176.094 0.017 0.000 1.055 69 V CA 2.509 64.824 62.300 0.026 0.000 1.038 69 V CB -1.256 30.583 31.823 0.027 0.000 0.651 69 V HN 0.629 nan 8.190 nan 0.000 0.450 70 E N 0.036 120.249 120.200 0.022 0.000 2.077 70 E HA -0.215 4.137 4.350 0.004 0.000 0.193 70 E C 2.252 178.853 176.600 0.002 0.000 0.989 70 E CA 1.794 58.201 56.400 0.011 0.000 0.800 70 E CB -0.939 28.769 29.700 0.013 0.000 0.746 70 E HN 0.705 nan 8.360 nan 0.000 0.452 71 A N 0.484 123.305 122.820 0.001 0.000 1.883 71 A HA -0.040 4.282 4.320 0.004 0.000 0.217 71 A C 2.535 180.106 177.584 -0.021 0.000 1.186 71 A CA 1.671 53.699 52.037 -0.015 0.000 0.624 71 A CB -0.479 18.513 19.000 -0.014 0.000 0.822 71 A HN 0.475 nan 8.150 nan 0.000 0.444 72 L N 0.423 121.639 121.223 -0.012 0.000 2.141 72 L HA -0.144 4.199 4.340 0.004 0.000 0.209 72 L C 2.880 179.742 176.870 -0.013 0.000 1.094 72 L CA 1.442 56.271 54.840 -0.017 0.000 0.763 72 L CB -0.460 41.587 42.059 -0.020 0.000 0.908 72 L HN 0.622 nan 8.230 nan 0.000 0.437 73 S N -1.178 114.518 115.700 -0.007 0.000 2.474 73 S HA -0.111 4.361 4.470 0.004 0.000 0.235 73 S C 1.659 176.256 174.600 -0.004 0.000 0.997 73 S CA 0.633 58.832 58.200 -0.003 0.000 0.949 73 S CB -0.133 63.068 63.200 0.001 0.000 0.766 73 S HN 0.224 nan 8.310 nan 0.000 0.517 74 K N 1.203 121.598 120.400 -0.009 0.000 2.373 74 K HA 0.392 4.714 4.320 0.004 0.000 0.202 74 K C 0.564 177.157 176.600 -0.011 0.000 1.025 74 K CA 0.234 56.516 56.287 -0.009 0.000 1.115 74 K CB 0.518 33.011 32.500 -0.012 0.000 0.858 74 K HN 0.519 nan 8.250 nan 0.000 0.525 75 S N 1.103 116.796 115.700 -0.012 0.000 2.562 75 S HA 0.102 4.574 4.470 0.004 0.000 0.281 75 S C 1.018 175.623 174.600 0.009 0.000 1.333 75 S CA -0.025 58.171 58.200 -0.005 0.000 1.052 75 S CB 0.663 63.862 63.200 -0.002 0.000 0.884 75 S HN 0.387 nan 8.310 nan 0.000 0.506 76 K N 3.181 123.595 120.400 0.023 0.000 2.262 76 K HA 0.097 4.419 4.320 0.004 0.000 0.200 76 K C 2.207 178.826 176.600 0.032 0.000 1.049 76 K CA 0.861 57.164 56.287 0.028 0.000 0.979 76 K CB -0.188 32.334 32.500 0.036 0.000 0.773 76 K HN 0.688 nan 8.250 nan 0.000 0.474 77 A N 1.707 124.554 122.820 0.044 0.000 1.902 77 A HA -0.130 4.192 4.320 0.004 0.000 0.217 77 A C 1.172 178.770 177.584 0.023 0.000 1.181 77 A CA 2.019 54.081 52.037 0.043 0.000 0.623 77 A CB -0.736 18.302 19.000 0.062 0.000 0.818 77 A HN 0.437 nan 8.150 nan 0.000 0.443 78 E N -2.157 118.051 120.200 0.013 0.000 2.320 78 E HA -0.221 4.131 4.350 0.004 0.000 0.234 78 E C 0.624 177.216 176.600 -0.013 0.000 1.183 78 E CA 1.128 57.527 56.400 -0.002 0.000 0.713 78 E CB -2.700 27.001 29.700 0.001 0.000 1.226 78 E HN 1.314 nan 8.360 nan 0.000 0.382 79 L N -0.930 120.283 121.223 -0.017 0.000 2.253 79 L HA 0.376 4.719 4.340 0.004 0.000 0.205 79 L C 1.270 178.087 176.870 -0.087 0.000 1.078 79 L CA 1.001 55.823 54.840 -0.030 0.000 0.805 79 L CB 0.251 42.310 42.059 -0.001 0.000 0.963 79 L HN 0.572 nan 8.230 nan 0.000 0.459 80 M N 0.659 120.192 119.600 -0.111 0.000 2.314 80 M HA 0.300 4.782 4.480 0.004 0.000 0.342 80 M C -0.184 176.041 176.300 -0.125 0.000 1.171 80 M CA 0.134 55.320 55.300 -0.189 0.000 1.098 80 M CB 0.854 33.321 32.600 -0.221 0.000 1.559 80 M HN 0.117 nan 8.290 nan 0.000 0.459 81 E N 1.775 121.890 120.200 -0.142 0.000 2.212 81 E HA 0.630 4.983 4.350 0.004 0.000 0.268 81 E C -1.531 175.151 176.600 0.137 0.000 0.902 81 E CA -0.552 55.833 56.400 -0.024 0.000 0.779 81 E CB 1.748 31.394 29.700 -0.090 0.000 1.172 81 E HN 0.606 nan 8.360 nan 0.000 0.409 82 I N 3.125 123.806 120.570 0.185 0.000 2.404 82 I HA 0.175 4.348 4.170 0.004 0.000 0.293 82 I C 0.403 176.607 176.117 0.144 0.000 0.992 82 I CA -0.734 60.671 61.300 0.175 0.000 1.149 82 I CB 1.806 39.836 38.000 0.050 0.000 1.315 82 I HN 0.527 nan 8.210 nan 0.000 0.446 83 S N 3.310 118.946 115.700 -0.107 0.000 2.580 83 S HA 0.150 4.622 4.470 0.004 0.000 0.266 83 S C 1.247 175.704 174.600 -0.238 0.000 1.354 83 S CA 0.194 58.085 58.200 -0.515 0.000 1.008 83 S CB 1.127 63.785 63.200 -0.904 0.000 0.898 83 S HN 0.761 nan 8.310 nan 0.000 0.555 84 E N 1.347 121.412 120.200 -0.226 0.000 2.051 84 E HA -0.187 4.165 4.350 0.004 0.000 0.192 84 E C 1.377 177.903 176.600 -0.123 0.000 0.991 84 E CA 1.716 58.041 56.400 -0.126 0.000 0.799 84 E CB -1.576 28.062 29.700 -0.104 0.000 0.748 84 E HN 1.014 nan 8.360 nan 0.000 0.449 85 D N -0.433 119.869 120.400 -0.163 0.000 2.371 85 D HA -0.056 4.587 4.640 0.004 0.000 0.221 85 D C 0.533 176.763 176.300 -0.116 0.000 0.986 85 D CA 0.755 54.680 54.000 -0.126 0.000 0.899 85 D CB -0.184 40.533 40.800 -0.138 0.000 0.902 85 D HN 0.508 nan 8.370 nan 0.000 0.530 86 K N -1.353 118.960 120.400 -0.144 0.000 3.160 86 K HA -0.188 4.135 4.320 0.004 0.000 0.280 86 K C 0.638 177.157 176.600 -0.136 0.000 1.154 86 K CA 1.177 57.395 56.287 -0.114 0.000 0.822 86 K CB -2.528 29.939 32.500 -0.056 0.000 1.239 86 K HN 0.563 nan 8.250 nan 0.000 0.489 87 T N -1.937 112.505 114.554 -0.187 0.000 3.040 87 T HA 0.083 4.435 4.350 0.004 0.000 0.250 87 T C 0.379 174.938 174.700 -0.235 0.000 1.058 87 T CA 0.157 62.125 62.100 -0.219 0.000 0.988 87 T CB 0.034 68.795 68.868 -0.178 0.000 0.993 87 T HN 0.437 nan 8.240 nan 0.000 0.519 88 K N 1.067 121.350 120.400 -0.195 0.000 2.533 88 K HA 0.758 5.080 4.320 0.004 0.000 0.272 88 K C -1.217 175.446 176.600 0.106 0.000 0.985 88 K CA -1.347 54.899 56.287 -0.068 0.000 0.876 88 K CB 2.016 34.486 32.500 -0.050 0.000 1.452 88 K HN 0.288 nan 8.250 nan 0.000 0.439 89 I N -2.331 118.388 120.570 0.248 0.000 3.074 89 I HA 0.701 4.873 4.170 0.004 0.000 0.310 89 I C -1.277 174.899 176.117 0.099 0.000 1.153 89 I CA -1.275 60.168 61.300 0.238 0.000 0.993 89 I CB 2.543 40.521 38.000 -0.036 0.000 1.237 89 I HN 0.923 nan 8.210 nan 0.000 0.443 90 R N 1.950 122.302 120.500 -0.246 0.000 2.716 90 R HA 0.507 4.849 4.340 0.004 0.000 0.271 90 R C -1.450 174.530 176.300 -0.534 0.000 1.028 90 R CA -1.079 54.733 56.100 -0.481 0.000 0.883 90 R CB 1.560 31.400 30.300 -0.768 0.000 1.250 90 R HN 0.835 nan 8.270 nan 0.000 0.465 91 R N 1.282 121.542 120.500 -0.399 0.000 2.438 91 R HA 0.129 4.472 4.340 0.004 0.000 0.287 91 R C -0.337 175.823 176.300 -0.234 0.000 1.077 91 R CA -0.060 55.889 56.100 -0.251 0.000 1.034 91 R CB 1.082 31.378 30.300 -0.006 0.000 0.993 91 R HN 0.677 nan 8.270 nan 0.000 0.459 92 S N 4.638 120.229 115.700 -0.183 0.000 2.546 92 S HA 0.064 4.536 4.470 0.004 0.000 0.290 92 S C -1.358 173.162 174.600 -0.134 0.000 1.290 92 S CA -1.283 56.820 58.200 -0.161 0.000 1.069 92 S CB 0.837 63.978 63.200 -0.099 0.000 0.846 92 S HN 0.645 nan 8.310 nan 0.000 0.495 93 P HA 0.016 nan 4.420 nan 0.000 0.230 93 P C 0.761 178.019 177.300 -0.070 0.000 1.158 93 P CA 0.569 63.602 63.100 -0.112 0.000 0.769 93 P CB 0.030 31.659 31.700 -0.118 0.000 0.807 94 S N -0.543 115.120 115.700 -0.061 0.000 2.593 94 S HA 0.074 4.546 4.470 0.004 0.000 0.217 94 S C 0.956 175.537 174.600 -0.031 0.000 0.966 94 S CA 0.486 58.663 58.200 -0.039 0.000 0.914 94 S CB -0.135 63.047 63.200 -0.030 0.000 0.776 94 S HN 0.079 nan 8.310 nan 0.000 0.523 95 K N 2.516 122.893 120.400 -0.038 0.000 2.961 95 K HA 0.286 4.608 4.320 0.004 0.000 0.187 95 K C -2.885 173.700 176.600 -0.026 0.000 1.110 95 K CA -1.985 54.288 56.287 -0.024 0.000 0.968 95 K CB 0.724 33.212 32.500 -0.020 0.000 1.287 95 K HN 0.236 nan 8.250 nan 0.000 0.578 96 P HA 0.044 nan 4.420 nan 0.000 0.270 96 P C 0.240 177.520 177.300 -0.034 0.000 1.223 96 P CA -0.308 62.771 63.100 -0.037 0.000 0.785 96 P CB 1.052 32.728 31.700 -0.040 0.000 0.923 97 L N 2.998 124.194 121.223 -0.046 0.000 2.456 97 L HA 0.185 4.528 4.340 0.004 0.000 0.272 97 L C -1.200 175.611 176.870 -0.099 0.000 1.189 97 L CA -1.566 53.237 54.840 -0.061 0.000 0.846 97 L CB -0.347 41.667 42.059 -0.076 0.000 1.111 97 L HN 0.371 nan 8.230 nan 0.000 0.475 98 P HA 0.031 nan 4.420 nan 0.000 0.274 98 P C -0.823 176.280 177.300 -0.327 0.000 1.231 98 P CA -0.491 62.489 63.100 -0.200 0.000 0.790 98 P CB 0.693 32.281 31.700 -0.187 0.000 0.951 99 E N 0.968 121.019 120.200 -0.248 0.000 2.324 99 E HA 0.138 4.490 4.350 0.004 0.000 0.271 99 E C -0.544 175.849 176.600 -0.344 0.000 1.028 99 E CA -0.524 55.743 56.400 -0.222 0.000 0.890 99 E CB 0.455 30.088 29.700 -0.112 0.000 1.004 99 E HN 0.128 nan 8.360 nan 0.000 0.431 100 V N 6.478 126.206 119.914 -0.310 0.000 2.229 100 V HA 0.041 4.163 4.120 0.004 0.000 0.245 100 V C 0.735 176.797 176.094 -0.052 0.000 1.243 100 V CA -0.049 62.094 62.300 -0.261 0.000 1.176 100 V CB -0.575 31.142 31.823 -0.176 0.000 1.323 100 V HN 0.746 nan 8.190 nan 0.000 0.499 101 T N -0.760 113.809 114.554 0.025 0.000 2.849 101 T HA 0.240 4.592 4.350 0.004 0.000 0.276 101 T C 0.920 175.678 174.700 0.097 0.000 0.971 101 T CA -0.591 61.542 62.100 0.055 0.000 0.949 101 T CB 1.224 70.127 68.868 0.059 0.000 1.093 101 T HN 0.347 nan 8.240 nan 0.000 0.545 102 D N -0.036 120.402 120.400 0.065 0.000 2.117 102 D HA -0.085 4.557 4.640 0.004 0.000 0.197 102 D C 1.956 178.299 176.300 0.072 0.000 0.987 102 D CA 1.411 55.446 54.000 0.058 0.000 0.829 102 D CB -0.254 40.567 40.800 0.034 0.000 0.961 102 D HN 0.792 nan 8.370 nan 0.000 0.460 103 E N 0.252 120.498 120.200 0.077 0.000 2.051 103 E HA -0.224 4.129 4.350 0.004 0.000 0.192 103 E C 2.126 178.782 176.600 0.093 0.000 0.991 103 E CA 1.073 57.515 56.400 0.070 0.000 0.799 103 E CB -0.758 28.983 29.700 0.067 0.000 0.748 103 E HN 0.387 nan 8.360 nan 0.000 0.449 104 Y N 1.166 121.477 120.300 0.018 0.000 2.128 104 Y HA -0.214 4.338 4.550 0.002 0.000 0.284 104 Y C 1.948 177.868 175.900 0.033 0.000 1.154 104 Y CA 2.503 60.618 58.100 0.025 0.000 1.149 104 Y CB -0.029 38.441 38.460 0.017 0.000 0.976 104 Y HN 0.009 nan 8.280 nan 0.000 0.505 105 K N -0.134 120.377 120.400 0.185 0.000 2.097 105 K HA -0.193 4.129 4.320 0.004 0.000 0.205 105 K C 2.083 178.700 176.600 0.028 0.000 1.050 105 K CA 1.144 57.493 56.287 0.103 0.000 0.938 105 K CB -0.377 32.192 32.500 0.116 0.000 0.718 105 K HN 0.437 nan 8.250 nan 0.000 0.442 106 N N 1.728 120.442 118.700 0.024 0.000 2.166 106 N HA -0.210 4.532 4.740 0.004 0.000 0.186 106 N C 1.484 176.984 175.510 -0.016 0.000 1.019 106 N CA 1.626 54.681 53.050 0.008 0.000 0.856 106 N CB 0.006 38.498 38.487 0.009 0.000 0.993 106 N HN 0.133 nan 8.380 nan 0.000 0.426 107 D N -0.011 120.358 120.400 -0.052 0.000 2.117 107 D HA -0.077 4.566 4.640 0.004 0.000 0.198 107 D C 2.108 178.364 176.300 -0.073 0.000 0.982 107 D CA 0.852 54.806 54.000 -0.077 0.000 0.828 107 D CB 0.104 40.827 40.800 -0.129 0.000 0.967 107 D HN 0.049 nan 8.370 nan 0.000 0.464 108 V N 0.603 120.444 119.914 -0.122 0.000 2.295 108 V HA -0.253 3.870 4.120 0.004 0.000 0.246 108 V C 2.366 178.497 176.094 0.062 0.000 1.049 108 V CA 1.955 64.233 62.300 -0.037 0.000 1.024 108 V CB -0.534 31.281 31.823 -0.014 0.000 0.648 108 V HN 0.223 nan 8.190 nan 0.000 0.447 109 K N 0.300 120.735 120.400 0.058 0.000 2.063 109 K HA -0.162 4.160 4.320 0.004 0.000 0.208 109 K C 1.877 178.539 176.600 0.103 0.000 1.048 109 K CA 1.556 57.897 56.287 0.089 0.000 0.928 109 K CB -0.317 32.226 32.500 0.071 0.000 0.713 109 K HN 0.409 nan 8.250 nan 0.000 0.442 110 N N 0.744 119.478 118.700 0.057 0.000 2.515 110 N HA -0.043 4.699 4.740 0.004 0.000 0.185 110 N C 0.833 176.432 175.510 0.147 0.000 1.109 110 N CA 0.619 53.686 53.050 0.028 0.000 0.903 110 N CB 0.276 38.734 38.487 -0.049 0.000 0.969 110 N HN 0.212 nan 8.380 nan 0.000 0.450 111 R N -0.399 120.212 120.500 0.185 0.000 2.432 111 R HA 0.239 4.581 4.340 0.004 0.000 0.260 111 R C -0.113 176.384 176.300 0.329 0.000 0.935 111 R CA -0.070 56.186 56.100 0.261 0.000 1.080 111 R CB 0.657 31.062 30.300 0.174 0.000 1.155 111 R HN -0.090 nan 8.270 nan 0.000 0.531 112 S N 0.823 116.704 115.700 0.303 0.000 2.480 112 S HA 0.427 4.899 4.470 0.004 0.000 0.286 112 S C -0.286 174.518 174.600 0.339 0.000 1.180 112 S CA -0.532 57.825 58.200 0.261 0.000 1.075 112 S CB 2.319 65.614 63.200 0.159 0.000 0.996 112 S HN -0.129 nan 8.310 nan 0.000 0.487 113 V N 3.466 123.564 119.914 0.306 0.000 2.735 113 V HA 0.413 4.535 4.120 0.004 0.000 0.310 113 V C -1.130 175.180 176.094 0.360 0.000 1.061 113 V CA -0.908 61.577 62.300 0.308 0.000 0.913 113 V CB 1.671 33.702 31.823 0.346 0.000 1.005 113 V HN 0.856 nan 8.190 nan 0.000 0.428 114 Y N 5.121 125.543 120.300 0.203 0.000 2.342 114 Y HA 0.792 5.344 4.550 0.003 0.000 0.334 114 Y C -0.589 175.339 175.900 0.048 0.000 1.067 114 Y CA -0.944 57.226 58.100 0.116 0.000 1.128 114 Y CB 1.230 39.667 38.460 -0.039 0.000 1.200 114 Y HN 0.533 nan 8.280 nan 0.000 0.464 115 I N 6.048 126.203 120.570 -0.693 0.000 2.548 115 I HA 0.300 4.472 4.170 0.004 0.000 0.287 115 I C -1.170 174.508 176.117 -0.732 0.000 1.103 115 I CA -0.908 60.068 61.300 -0.539 0.000 1.049 115 I CB 1.968 39.967 38.000 -0.002 0.000 1.232 115 I HN 0.406 nan 8.210 nan 0.000 0.429 116 K N 3.517 123.483 120.400 -0.723 0.000 2.316 116 K HA 0.852 5.174 4.320 0.004 0.000 0.251 116 K C 0.200 176.538 176.600 -0.436 0.000 0.934 116 K CA 0.112 56.094 56.287 -0.509 0.000 0.802 116 K CB 1.683 33.953 32.500 -0.382 0.000 1.171 116 K HN 1.066 nan 8.250 nan 0.000 0.426 117 G N 2.074 110.623 108.800 -0.420 0.000 2.456 117 G HA2 -0.009 3.953 3.960 0.004 0.000 0.208 117 G HA3 -0.009 3.953 3.960 0.004 0.000 0.208 117 G C -0.485 174.080 174.900 -0.558 0.000 1.004 117 G CA -0.456 44.372 45.100 -0.454 0.000 0.791 117 G HN 0.505 nan 8.290 nan 0.000 0.537 118 F N 2.256 121.989 119.950 -0.362 0.000 2.397 118 F HA 0.568 5.097 4.527 0.003 0.000 0.331 118 F C -1.229 174.427 175.800 -0.240 0.000 1.090 118 F CA -2.293 55.460 58.000 -0.412 0.000 1.065 118 F CB 1.195 39.941 39.000 -0.423 0.000 1.184 118 F HN -0.147 nan 8.300 nan 0.000 0.499 119 P HA 0.012 nan 4.420 nan 0.000 0.269 119 P C 0.347 177.699 177.300 0.086 0.000 1.209 119 P CA 0.004 63.146 63.100 0.069 0.000 0.776 119 P CB 0.751 32.533 31.700 0.136 0.000 0.876 120 T N 0.402 114.967 114.554 0.018 0.000 2.897 120 T HA -0.134 4.218 4.350 0.004 0.000 0.271 120 T C 1.015 175.846 174.700 0.219 0.000 1.084 120 T CA 1.807 63.928 62.100 0.036 0.000 1.123 120 T CB -0.551 68.309 68.868 -0.014 0.000 0.865 120 T HN 0.638 nan 8.240 nan 0.000 0.496 121 D N 0.631 121.126 120.400 0.158 0.000 2.342 121 D HA 0.273 4.916 4.640 0.004 0.000 0.221 121 D C 0.544 176.906 176.300 0.103 0.000 1.101 121 D CA -0.248 53.826 54.000 0.124 0.000 0.837 121 D CB -0.255 40.590 40.800 0.076 0.000 0.938 121 D HN 0.286 nan 8.370 nan 0.000 0.508 122 A N 0.405 123.317 122.820 0.153 0.000 2.498 122 A HA 0.363 4.686 4.320 0.004 0.000 0.239 122 A C 0.503 177.993 177.584 -0.156 0.000 1.068 122 A CA 0.051 52.106 52.037 0.031 0.000 0.766 122 A CB 0.339 19.352 19.000 0.022 0.000 1.003 122 A HN 0.176 nan 8.150 nan 0.000 0.497 123 T N 0.962 115.423 114.554 -0.155 0.000 2.944 123 T HA 0.360 4.712 4.350 0.004 0.000 0.284 123 T C 1.322 175.852 174.700 -0.284 0.000 1.010 123 T CA -0.326 61.648 62.100 -0.210 0.000 1.025 123 T CB 0.611 69.415 68.868 -0.107 0.000 1.079 123 T HN 0.667 nan 8.240 nan 0.000 0.516 124 L N 2.150 123.200 121.223 -0.288 0.000 2.046 124 L HA 0.003 4.345 4.340 0.004 0.000 0.208 124 L C 1.894 178.644 176.870 -0.201 0.000 1.077 124 L CA 2.109 56.774 54.840 -0.290 0.000 0.747 124 L CB -0.701 41.211 42.059 -0.247 0.000 0.896 124 L HN 0.656 nan 8.230 nan 0.000 0.432 125 D N -0.167 120.154 120.400 -0.132 0.000 2.149 125 D HA -0.181 4.461 4.640 0.004 0.000 0.198 125 D C 1.805 178.086 176.300 -0.033 0.000 0.990 125 D CA 1.394 55.350 54.000 -0.072 0.000 0.839 125 D CB -0.205 40.570 40.800 -0.041 0.000 0.948 125 D HN 0.450 nan 8.370 nan 0.000 0.460 126 D N 0.167 120.549 120.400 -0.030 0.000 2.117 126 D HA -0.090 4.552 4.640 0.004 0.000 0.197 126 D C 2.324 178.678 176.300 0.090 0.000 0.987 126 D CA 0.513 54.553 54.000 0.068 0.000 0.829 126 D CB -0.161 40.693 40.800 0.090 0.000 0.961 126 D HN 0.298 nan 8.370 nan 0.000 0.460 127 I N 0.886 121.388 120.570 -0.113 0.000 2.315 127 I HA -0.222 3.950 4.170 0.004 0.000 0.248 127 I C 2.314 178.439 176.117 0.013 0.000 1.117 127 I CA 0.980 62.177 61.300 -0.172 0.000 1.404 127 I CB -0.142 37.542 38.000 -0.527 0.000 1.071 127 I HN -0.081 nan 8.210 nan 0.000 0.419 128 K N 0.903 121.271 120.400 -0.054 0.000 2.057 128 K HA -0.191 4.131 4.320 0.004 0.000 0.207 128 K C 1.985 178.607 176.600 0.037 0.000 1.049 128 K CA 1.507 57.767 56.287 -0.045 0.000 0.931 128 K CB -0.142 32.303 32.500 -0.090 0.000 0.714 128 K HN 0.373 nan 8.250 nan 0.000 0.440 129 E N -0.277 119.973 120.200 0.084 0.000 2.110 129 E HA -0.226 4.127 4.350 0.004 0.000 0.193 129 E C 1.713 178.420 176.600 0.178 0.000 0.988 129 E CA 1.161 57.628 56.400 0.111 0.000 0.804 129 E CB -0.145 29.630 29.700 0.125 0.000 0.745 129 E HN 0.403 nan 8.360 nan 0.000 0.458 130 W N 1.097 122.469 121.300 0.120 0.000 2.388 130 W HA -0.065 4.597 4.660 0.004 0.000 0.294 130 W C 1.630 178.245 176.519 0.160 0.000 1.212 130 W CA 1.081 58.548 57.345 0.203 0.000 1.271 130 W CB -0.007 29.698 29.460 0.410 0.000 1.126 130 W HN -0.049 nan 8.180 nan 0.000 0.535 131 L N 0.219 121.555 121.223 0.188 0.000 2.270 131 L HA -0.090 4.252 4.340 0.004 0.000 0.210 131 L C 2.350 179.166 176.870 -0.090 0.000 1.104 131 L CA 1.312 56.141 54.840 -0.018 0.000 0.804 131 L CB -0.986 41.080 42.059 0.012 0.000 0.937 131 L HN 0.021 nan 8.230 nan 0.000 0.450 132 E N 0.840 121.010 120.200 -0.050 0.000 2.368 132 E HA -0.346 4.006 4.350 0.004 0.000 0.222 132 E C 1.086 177.652 176.600 -0.056 0.000 1.099 132 E CA 2.202 58.572 56.400 -0.050 0.000 0.885 132 E CB 0.016 29.703 29.700 -0.023 0.000 0.754 132 E HN 0.708 nan 8.360 nan 0.000 0.466 133 D N -1.404 118.948 120.400 -0.080 0.000 2.454 133 D HA -0.022 4.620 4.640 0.004 0.000 0.219 133 D C 0.829 177.108 176.300 -0.035 0.000 1.081 133 D CA 0.016 53.980 54.000 -0.060 0.000 0.867 133 D CB -0.215 40.538 40.800 -0.079 0.000 1.054 133 D HN 0.071 nan 8.370 nan 0.000 0.500 134 K N 1.217 121.596 120.400 -0.035 0.000 2.630 134 K HA 0.392 4.714 4.320 0.004 0.000 0.204 134 K C 0.469 177.165 176.600 0.160 0.000 1.024 134 K CA 0.257 56.588 56.287 0.073 0.000 1.157 134 K CB 0.222 32.816 32.500 0.158 0.000 0.899 134 K HN 0.304 nan 8.250 nan 0.000 0.501 135 G N 0.471 109.341 108.800 0.117 0.000 2.528 135 G HA2 -0.140 3.823 3.960 0.004 0.000 0.681 135 G HA3 -0.140 3.823 3.960 0.004 0.000 0.681 135 G C -1.442 173.568 174.900 0.182 0.000 1.340 135 G CA -1.225 43.981 45.100 0.177 0.000 0.855 135 G HN -0.025 nan 8.290 nan 0.000 0.649 136 Q N -0.187 119.697 119.800 0.140 0.000 2.239 136 Q HA 0.302 4.644 4.340 0.004 0.000 0.286 136 Q C 0.528 176.526 176.000 -0.004 0.000 1.102 136 Q CA 0.182 56.015 55.803 0.050 0.000 0.936 136 Q CB 1.266 30.031 28.738 0.046 0.000 1.127 136 Q HN 0.625 nan 8.270 nan 0.000 0.380 137 V N 5.057 124.868 119.914 -0.171 0.000 2.435 137 V HA 0.216 4.338 4.120 0.004 0.000 0.290 137 V C 1.128 177.078 176.094 -0.240 0.000 1.030 137 V CA -0.310 61.767 62.300 -0.372 0.000 0.881 137 V CB 1.526 33.069 31.823 -0.467 0.000 0.983 137 V HN 0.739 nan 8.190 nan 0.000 0.445 138 L N 3.379 124.460 121.223 -0.236 0.000 2.638 138 L HA 0.414 4.757 4.340 0.004 0.000 0.232 138 L C 0.686 177.465 176.870 -0.152 0.000 1.099 138 L CA 0.410 55.181 54.840 -0.114 0.000 0.883 138 L CB 0.268 42.302 42.059 -0.042 0.000 1.136 138 L HN 0.746 nan 8.230 nan 0.000 0.492 139 N N 0.258 118.742 118.700 -0.360 0.000 2.710 139 N HA 0.324 5.067 4.740 0.004 0.000 0.257 139 N C -1.912 173.358 175.510 -0.401 0.000 1.140 139 N CA -0.384 52.407 53.050 -0.432 0.000 0.953 139 N CB 2.318 40.165 38.487 -1.066 0.000 1.664 139 N HN -0.104 nan 8.380 nan 0.000 0.497 140 I N 2.243 122.625 120.570 -0.313 0.000 2.468 140 I HA 0.223 4.396 4.170 0.004 0.000 0.285 140 I C -0.423 175.601 176.117 -0.155 0.000 1.039 140 I CA -0.458 60.690 61.300 -0.254 0.000 1.074 140 I CB 2.102 39.926 38.000 -0.294 0.000 1.228 140 I HN 0.432 nan 8.210 nan 0.000 0.436 141 Q N 7.703 127.471 119.800 -0.053 0.000 2.394 141 Q HA 0.507 4.849 4.340 0.004 0.000 0.259 141 Q C -1.122 174.867 176.000 -0.019 0.000 1.021 141 Q CA -0.694 55.135 55.803 0.043 0.000 0.805 141 Q CB 1.298 30.179 28.738 0.238 0.000 1.226 141 Q HN 0.624 nan 8.270 nan 0.000 0.476 142 M N 3.639 123.187 119.600 -0.086 0.000 2.184 142 M HA 0.257 4.739 4.480 0.004 0.000 0.351 142 M C -0.145 176.208 176.300 0.087 0.000 1.395 142 M CA 0.228 55.481 55.300 -0.078 0.000 1.117 142 M CB 0.578 32.920 32.600 -0.431 0.000 1.708 142 M HN 0.347 nan 8.290 nan 0.000 0.468 143 R N 3.875 124.457 120.500 0.136 0.000 2.370 143 R HA 0.315 4.657 4.340 0.004 0.000 0.309 143 R C -0.415 175.986 176.300 0.169 0.000 1.059 143 R CA 0.119 56.260 56.100 0.068 0.000 0.981 143 R CB 0.448 30.681 30.300 -0.112 0.000 0.972 143 R HN 0.642 nan 8.270 nan 0.000 0.437 144 R N 0.502 121.084 120.500 0.136 0.000 2.892 144 R HA 0.306 4.648 4.340 0.004 0.000 0.265 144 R C 0.210 176.561 176.300 0.084 0.000 1.025 144 R CA -0.782 55.396 56.100 0.131 0.000 0.982 144 R CB 1.619 31.991 30.300 0.121 0.000 1.185 144 R HN 0.609 nan 8.270 nan 0.000 0.484 145 T N -1.662 112.936 114.554 0.073 0.000 2.732 145 T HA 0.125 4.477 4.350 0.004 0.000 0.287 145 T C 1.246 175.952 174.700 0.010 0.000 0.993 145 T CA -0.698 61.428 62.100 0.044 0.000 0.966 145 T CB 0.527 69.433 68.868 0.062 0.000 1.047 145 T HN 0.566 nan 8.240 nan 0.000 0.527 146 L N -0.025 121.152 121.223 -0.077 0.000 2.265 146 L HA -0.053 4.290 4.340 0.004 0.000 0.215 146 L C 1.548 178.311 176.870 -0.178 0.000 1.117 146 L CA 1.294 56.039 54.840 -0.159 0.000 0.782 146 L CB -0.378 41.515 42.059 -0.277 0.000 0.914 146 L HN 0.676 nan 8.230 nan 0.000 0.441 147 H N 0.141 119.230 119.070 0.032 0.000 2.610 147 H HA 0.094 4.652 4.556 0.004 0.000 0.302 147 H C 0.584 175.930 175.328 0.029 0.000 1.063 147 H CA 0.088 56.152 56.048 0.026 0.000 1.159 147 H CB 0.023 29.798 29.762 0.022 0.000 1.427 147 H HN 0.099 nan 8.280 nan 0.000 0.553 148 K N -1.348 119.120 120.400 0.114 0.000 3.209 148 K HA -0.165 4.158 4.320 0.004 0.000 0.289 148 K C 0.517 177.177 176.600 0.101 0.000 1.191 148 K CA 0.619 56.960 56.287 0.089 0.000 0.851 148 K CB -2.467 30.075 32.500 0.069 0.000 1.242 148 K HN 0.654 nan 8.250 nan 0.000 0.480 149 A N 0.220 123.111 122.820 0.118 0.000 2.328 149 A HA 0.697 5.019 4.320 0.004 0.000 0.284 149 A C -0.079 177.600 177.584 0.159 0.000 1.160 149 A CA -0.396 51.713 52.037 0.119 0.000 0.818 149 A CB 0.176 19.235 19.000 0.099 0.000 1.087 149 A HN 0.516 nan 8.150 nan 0.000 0.504 150 F N 2.472 122.412 119.950 -0.016 0.000 2.506 150 F HA 0.255 4.784 4.527 0.004 0.000 0.371 150 F C 1.062 176.840 175.800 -0.038 0.000 1.078 150 F CA -0.517 57.458 58.000 -0.043 0.000 1.195 150 F CB 0.793 39.753 39.000 -0.067 0.000 1.099 150 F HN 0.721 nan 8.300 nan 0.000 0.548 151 K N 3.806 123.993 120.400 -0.354 0.000 2.366 151 K HA 0.172 4.495 4.320 0.004 0.000 0.198 151 K C 1.375 177.541 176.600 -0.724 0.000 1.044 151 K CA 0.735 56.775 56.287 -0.413 0.000 0.973 151 K CB -0.124 32.250 32.500 -0.211 0.000 0.767 151 K HN 1.001 nan 8.250 nan 0.000 0.475 152 G N 1.449 109.259 108.800 -1.650 0.000 2.176 152 G HA2 -0.255 3.708 3.960 0.004 0.000 0.232 152 G HA3 -0.255 3.708 3.960 0.004 0.000 0.232 152 G C 0.036 174.587 174.900 -0.582 0.000 0.986 152 G CA 0.281 44.656 45.100 -1.209 0.000 0.643 152 G HN 0.399 nan 8.290 nan 0.000 0.522 153 S N -0.248 115.146 115.700 -0.509 0.000 2.566 153 S HA 0.890 5.362 4.470 0.004 0.000 0.298 153 S C -0.251 174.223 174.600 -0.209 0.000 1.083 153 S CA -0.268 57.748 58.200 -0.307 0.000 0.978 153 S CB 2.855 65.868 63.200 -0.312 0.000 1.073 153 S HN 1.600 nan 8.310 nan 0.000 0.491 154 I N -2.150 118.246 120.570 -0.291 0.000 3.095 154 I HA 0.709 4.882 4.170 0.004 0.000 0.310 154 I C -1.771 174.176 176.117 -0.284 0.000 1.196 154 I CA -1.618 59.524 61.300 -0.264 0.000 0.985 154 I CB 1.895 39.783 38.000 -0.186 0.000 1.250 154 I HN 0.649 nan 8.210 nan 0.000 0.446 155 F N 2.496 122.441 119.950 -0.009 0.000 2.458 155 F HA 0.709 5.238 4.527 0.004 0.000 0.336 155 F C -0.311 175.436 175.800 -0.088 0.000 1.114 155 F CA -1.144 56.862 58.000 0.009 0.000 0.987 155 F CB 2.284 41.329 39.000 0.075 0.000 1.130 155 F HN 0.116 nan 8.300 nan 0.000 0.458 156 V N 4.106 124.068 119.914 0.081 0.000 2.656 156 V HA 0.446 4.569 4.120 0.004 0.000 0.307 156 V C -0.703 175.251 176.094 -0.233 0.000 1.051 156 V CA -0.833 61.342 62.300 -0.208 0.000 0.893 156 V CB 2.196 33.785 31.823 -0.391 0.000 0.999 156 V HN 0.439 nan 8.190 nan 0.000 0.426 157 V N 5.188 124.877 119.914 -0.376 0.000 2.357 157 V HA 0.503 4.625 4.120 0.004 0.000 0.284 157 V C -0.418 175.466 176.094 -0.350 0.000 1.018 157 V CA -0.419 61.733 62.300 -0.247 0.000 0.841 157 V CB 1.204 32.855 31.823 -0.286 0.000 0.991 157 V HN 0.638 nan 8.190 nan 0.000 0.437 158 F N 2.944 122.858 119.950 -0.060 0.000 2.380 158 F HA 0.303 4.832 4.527 0.003 0.000 0.319 158 F C 1.737 177.524 175.800 -0.022 0.000 1.113 158 F CA -0.466 57.500 58.000 -0.056 0.000 1.056 158 F CB 0.752 39.730 39.000 -0.037 0.000 1.289 158 F HN 0.674 nan 8.300 nan 0.000 0.515 159 D N -0.916 119.592 120.400 0.180 0.000 2.312 159 D HA -0.055 4.588 4.640 0.004 0.000 0.211 159 D C 0.172 176.532 176.300 0.101 0.000 0.964 159 D CA 0.890 54.953 54.000 0.105 0.000 0.877 159 D CB -0.107 40.741 40.800 0.079 0.000 0.924 159 D HN 0.337 nan 8.370 nan 0.000 0.515 160 S N -0.748 115.031 115.700 0.131 0.000 2.596 160 S HA 0.382 4.854 4.470 0.004 0.000 0.270 160 S C 1.024 175.689 174.600 0.109 0.000 1.155 160 S CA -0.663 57.592 58.200 0.091 0.000 0.827 160 S CB 0.779 64.017 63.200 0.064 0.000 1.130 160 S HN 0.104 nan 8.310 nan 0.000 0.467 161 I N -1.499 119.122 120.570 0.085 0.000 2.614 161 I HA 0.008 4.180 4.170 0.004 0.000 0.258 161 I C 1.688 177.863 176.117 0.096 0.000 1.189 161 I CA 1.106 62.471 61.300 0.108 0.000 1.462 161 I CB -0.622 37.411 38.000 0.055 0.000 1.092 161 I HN 0.607 nan 8.210 nan 0.000 0.442 162 E N 2.359 122.594 120.200 0.057 0.000 2.015 162 E HA -0.168 4.185 4.350 0.004 0.000 0.191 162 E C 2.477 179.078 176.600 0.001 0.000 0.991 162 E CA 2.087 58.508 56.400 0.035 0.000 0.802 162 E CB -0.408 29.308 29.700 0.026 0.000 0.759 162 E HN 0.703 nan 8.360 nan 0.000 0.447 163 S N 0.597 116.286 115.700 -0.018 0.000 2.423 163 S HA -0.023 4.449 4.470 0.004 0.000 0.231 163 S C 2.162 176.530 174.600 -0.387 0.000 1.014 163 S CA 0.771 58.904 58.200 -0.112 0.000 0.965 163 S CB -0.274 62.918 63.200 -0.013 0.000 0.785 163 S HN 0.286 nan 8.310 nan 0.000 0.495 164 A N 1.879 124.524 122.820 -0.291 0.000 1.898 164 A HA -0.026 4.296 4.320 0.004 0.000 0.216 164 A C 2.213 179.675 177.584 -0.203 0.000 1.181 164 A CA 1.691 53.468 52.037 -0.434 0.000 0.620 164 A CB -0.868 18.217 19.000 0.142 0.000 0.819 164 A HN 0.477 nan 8.150 nan 0.000 0.442 165 K N 0.204 120.645 120.400 0.068 0.000 2.097 165 K HA -0.060 4.262 4.320 0.004 0.000 0.205 165 K C 2.084 178.682 176.600 -0.003 0.000 1.050 165 K CA 1.714 58.107 56.287 0.178 0.000 0.938 165 K CB -0.512 32.126 32.500 0.230 0.000 0.718 165 K HN 0.679 nan 8.250 nan 0.000 0.442 166 K N -0.930 119.440 120.400 -0.051 0.000 2.057 166 K HA -0.064 4.258 4.320 0.004 0.000 0.206 166 K C 2.069 178.612 176.600 -0.096 0.000 1.050 166 K CA 1.706 57.955 56.287 -0.063 0.000 0.935 166 K CB -0.402 32.068 32.500 -0.051 0.000 0.715 166 K HN 0.356 nan 8.250 nan 0.000 0.439 167 F N 1.931 121.686 119.950 -0.326 0.000 2.075 167 F HA -0.233 4.296 4.527 0.003 0.000 0.297 167 F C 1.982 177.655 175.800 -0.211 0.000 1.113 167 F CA 1.253 59.069 58.000 -0.306 0.000 1.218 167 F CB -0.395 38.273 39.000 -0.554 0.000 0.984 167 F HN -0.300 nan 8.300 nan 0.000 0.472 168 V N 0.511 120.283 119.914 -0.236 0.000 2.469 168 V HA -0.294 3.828 4.120 0.004 0.000 0.251 168 V C 2.179 178.129 176.094 -0.240 0.000 1.064 168 V CA 2.231 64.344 62.300 -0.310 0.000 1.066 168 V CB -0.815 30.722 31.823 -0.476 0.000 0.667 168 V HN 0.395 nan 8.190 nan 0.000 0.461 169 E N -0.291 119.808 120.200 -0.168 0.000 2.204 169 E HA -0.084 4.268 4.350 0.004 0.000 0.194 169 E C 0.743 177.262 176.600 -0.134 0.000 0.989 169 E CA 0.680 57.017 56.400 -0.105 0.000 0.824 169 E CB -0.093 29.574 29.700 -0.054 0.000 0.756 169 E HN 0.512 nan 8.360 nan 0.000 0.477 170 T N 3.575 118.004 114.554 -0.207 0.000 2.761 170 T HA 0.011 4.363 4.350 0.004 0.000 0.287 170 T C -1.517 173.069 174.700 -0.190 0.000 0.931 170 T CA -0.949 61.033 62.100 -0.197 0.000 1.164 170 T CB 1.025 69.743 68.868 -0.250 0.000 0.876 170 T HN 0.147 nan 8.240 nan 0.000 0.534 171 P HA 0.057 nan 4.420 nan 0.000 0.224 171 P C 1.187 178.443 177.300 -0.073 0.000 1.157 171 P CA 0.450 63.497 63.100 -0.089 0.000 0.799 171 P CB 0.178 31.843 31.700 -0.059 0.000 0.809 172 G N 0.900 109.660 108.800 -0.067 0.000 3.496 172 G HA2 0.024 3.986 3.960 0.004 0.000 0.273 172 G HA3 0.024 3.986 3.960 0.004 0.000 0.273 172 G C 0.373 175.265 174.900 -0.013 0.000 1.279 172 G CA -0.208 44.870 45.100 -0.038 0.000 1.041 172 G HN 0.159 nan 8.290 nan 0.000 0.539 173 Q N 0.654 120.440 119.800 -0.023 0.000 2.304 173 Q HA 0.441 4.783 4.340 0.004 0.000 0.260 173 Q C -0.244 175.825 176.000 0.117 0.000 0.965 173 Q CA 0.322 56.175 55.803 0.083 0.000 0.898 173 Q CB 1.849 30.597 28.738 0.018 0.000 1.196 173 Q HN 0.435 nan 8.270 nan 0.000 0.402 174 K N 1.832 122.384 120.400 0.252 0.000 2.578 174 K HA 0.251 4.574 4.320 0.004 0.000 0.269 174 K C -2.025 174.693 176.600 0.196 0.000 0.941 174 K CA -0.651 55.707 56.287 0.117 0.000 0.847 174 K CB 1.369 33.902 32.500 0.055 0.000 1.397 174 K HN 0.504 nan 8.250 nan 0.000 0.422 175 Y N 5.055 125.234 120.300 -0.201 0.000 2.491 175 Y HA 0.203 4.755 4.550 0.004 0.000 0.334 175 Y C -0.622 175.216 175.900 -0.103 0.000 0.969 175 Y CA -0.307 57.627 58.100 -0.276 0.000 1.241 175 Y CB 0.488 38.520 38.460 -0.714 0.000 1.105 175 Y HN 0.630 nan 8.280 nan 0.000 0.503 176 K N 4.306 124.506 120.400 -0.332 0.000 4.075 176 K HA -0.351 3.971 4.320 0.004 0.000 0.278 176 K C 0.129 176.657 176.600 -0.120 0.000 0.862 176 K CA 1.362 57.499 56.287 -0.249 0.000 0.762 176 K CB -1.154 31.114 32.500 -0.386 0.000 1.660 176 K HN 0.834 nan 8.250 nan 0.000 0.437 177 E N -1.768 118.393 120.200 -0.065 0.000 4.252 177 E HA -0.149 4.203 4.350 0.004 0.000 0.373 177 E C -0.792 175.785 176.600 -0.038 0.000 0.570 177 E CA 2.156 58.532 56.400 -0.041 0.000 1.570 177 E CB -1.256 28.422 29.700 -0.037 0.000 1.887 177 E HN 0.735 nan 8.360 nan 0.000 0.407 178 T N 2.549 117.076 114.554 -0.045 0.000 2.744 178 T HA 0.287 4.639 4.350 0.004 0.000 0.291 178 T C -0.649 173.995 174.700 -0.093 0.000 0.957 178 T CA -0.336 61.724 62.100 -0.065 0.000 1.002 178 T CB 0.895 69.718 68.868 -0.074 0.000 0.919 178 T HN 0.073 nan 8.240 nan 0.000 0.468 179 D N 3.100 123.450 120.400 -0.083 0.000 2.424 179 D HA 0.158 4.801 4.640 0.004 0.000 0.244 179 D C 0.012 176.226 176.300 -0.143 0.000 1.134 179 D CA 0.184 54.132 54.000 -0.087 0.000 0.881 179 D CB 0.951 41.714 40.800 -0.062 0.000 1.191 179 D HN 0.365 nan 8.370 nan 0.000 0.445 180 L N 2.185 123.312 121.223 -0.160 0.000 2.317 180 L HA 0.388 4.730 4.340 0.004 0.000 0.281 180 L C 0.170 176.948 176.870 -0.153 0.000 1.024 180 L CA -1.054 53.645 54.840 -0.235 0.000 0.810 180 L CB 1.265 43.128 42.059 -0.326 0.000 1.240 180 L HN 0.156 nan 8.230 nan 0.000 0.427 181 L N 1.951 123.083 121.223 -0.151 0.000 2.264 181 L HA 0.678 5.020 4.340 0.004 0.000 0.289 181 L C -0.741 176.082 176.870 -0.079 0.000 1.044 181 L CA -0.220 54.579 54.840 -0.068 0.000 0.807 181 L CB 0.752 42.810 42.059 -0.001 0.000 1.192 181 L HN 0.441 nan 8.230 nan 0.000 0.425 182 I N 5.042 125.595 120.570 -0.028 0.000 2.433 182 I HA 0.587 4.760 4.170 0.004 0.000 0.292 182 I C -0.391 175.769 176.117 0.072 0.000 1.001 182 I CA -0.435 60.872 61.300 0.013 0.000 1.119 182 I CB 2.015 40.001 38.000 -0.023 0.000 1.289 182 I HN 0.638 nan 8.210 nan 0.000 0.438 183 L N 4.584 125.906 121.223 0.164 0.000 2.469 183 L HA 0.504 4.846 4.340 0.004 0.000 0.256 183 L C -0.969 176.011 176.870 0.185 0.000 1.006 183 L CA -0.693 54.260 54.840 0.189 0.000 0.832 183 L CB 2.218 44.460 42.059 0.305 0.000 1.421 183 L HN 0.305 nan 8.230 nan 0.000 0.410 184 F N 1.102 121.173 119.950 0.202 0.000 2.471 184 F HA 0.092 4.621 4.527 0.004 0.000 0.353 184 F C 1.575 177.482 175.800 0.180 0.000 1.113 184 F CA 0.228 58.339 58.000 0.185 0.000 1.262 184 F CB 0.857 39.935 39.000 0.131 0.000 1.146 184 F HN 0.534 nan 8.300 nan 0.000 0.578 185 K N 1.339 121.948 120.400 0.348 0.000 2.034 185 K HA -0.269 4.053 4.320 0.004 0.000 0.214 185 K C 1.306 177.934 176.600 0.047 0.000 1.051 185 K CA 2.342 58.709 56.287 0.134 0.000 0.931 185 K CB -0.087 32.406 32.500 -0.011 0.000 0.715 185 K HN 0.644 nan 8.250 nan 0.000 0.446 186 D N 0.450 120.961 120.400 0.186 0.000 2.218 186 D HA -0.150 4.492 4.640 0.004 0.000 0.204 186 D C 1.555 177.966 176.300 0.185 0.000 0.976 186 D CA 1.048 55.185 54.000 0.228 0.000 0.853 186 D CB -0.306 40.596 40.800 0.169 0.000 0.939 186 D HN 0.329 nan 8.370 nan 0.000 0.481 187 D N -0.674 119.843 120.400 0.196 0.000 2.123 187 D HA -0.181 4.461 4.640 0.004 0.000 0.200 187 D C 1.938 178.314 176.300 0.127 0.000 0.976 187 D CA 0.586 54.689 54.000 0.172 0.000 0.831 187 D CB -0.176 40.767 40.800 0.238 0.000 0.974 187 D HN 0.222 nan 8.370 nan 0.000 0.469 188 Y N 0.282 120.558 120.300 -0.040 0.000 2.145 188 Y HA -0.196 4.356 4.550 0.003 0.000 0.286 188 Y C 1.846 177.665 175.900 -0.134 0.000 1.145 188 Y CA 1.543 59.511 58.100 -0.220 0.000 1.148 188 Y CB -0.765 37.356 38.460 -0.566 0.000 0.981 188 Y HN -0.124 nan 8.280 nan 0.000 0.507 189 F N 0.424 120.206 119.950 -0.280 0.000 2.171 189 F HA -0.100 4.429 4.527 0.003 0.000 0.300 189 F C 2.680 178.344 175.800 -0.228 0.000 1.090 189 F CA 0.958 58.746 58.000 -0.353 0.000 1.293 189 F CB -1.464 37.458 39.000 -0.131 0.000 1.013 189 F HN 0.208 nan 8.300 nan 0.000 0.486 190 A N 0.215 123.079 122.820 0.074 0.000 1.865 190 A HA -0.225 4.097 4.320 0.004 0.000 0.217 190 A C 2.133 179.711 177.584 -0.010 0.000 1.191 190 A CA 1.714 53.773 52.037 0.036 0.000 0.623 190 A CB -0.721 18.311 19.000 0.052 0.000 0.826 190 A HN 0.350 nan 8.150 nan 0.000 0.444 191 K N -0.402 119.981 120.400 -0.030 0.000 2.555 191 K HA 0.024 4.346 4.320 0.004 0.000 0.193 191 K C 0.865 177.417 176.600 -0.080 0.000 1.032 191 K CA 0.341 56.608 56.287 -0.032 0.000 1.004 191 K CB -0.000 32.502 32.500 0.004 0.000 0.804 191 K HN 0.472 nan 8.250 nan 0.000 0.496 192 K N 0.000 120.312 120.400 -0.147 0.000 2.780 192 K HA 0.000 4.322 4.320 0.004 0.000 0.191 192 K CA 0.000 56.184 56.287 -0.171 0.000 0.838 192 K CB 0.000 32.274 32.500 -0.376 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543