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 3oe7_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKNX XXXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMQLLR THPNNIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SSLSFEPSEK PIFNAKTIEQ SPSFGKFEID DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDT ITGASS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 T N -0.806 113.761 114.554 0.021 0.000 2.907 2 T HA 0.576 4.924 4.350 -0.003 0.000 0.284 2 T C 1.143 175.855 174.700 0.020 0.000 1.004 2 T CA 0.153 62.260 62.100 0.012 0.000 1.063 2 T CB 1.540 70.417 68.868 0.014 0.000 0.992 2 T HN 0.784 nan 8.240 nan 0.000 0.483 3 L N 0.917 122.135 121.223 -0.009 0.000 2.043 3 L HA -0.104 4.235 4.340 -0.003 0.000 0.212 3 L C 2.677 179.590 176.870 0.071 0.000 1.075 3 L CA 1.836 56.665 54.840 -0.017 0.000 0.752 3 L CB -0.373 41.634 42.059 -0.087 0.000 0.891 3 L HN 0.804 nan 8.230 nan 0.000 0.432 4 K N 0.309 120.741 120.400 0.054 0.000 2.103 4 K HA -0.233 4.085 4.320 -0.003 0.000 0.207 4 K C 1.814 178.456 176.600 0.071 0.000 1.048 4 K CA 1.865 58.191 56.287 0.065 0.000 0.930 4 K CB -0.128 32.395 32.500 0.040 0.000 0.716 4 K HN 0.436 nan 8.250 nan 0.000 0.444 5 E N -0.618 119.621 120.200 0.065 0.000 2.017 5 E HA -0.130 4.219 4.350 -0.003 0.000 0.193 5 E C 1.834 178.495 176.600 0.100 0.000 0.997 5 E CA 1.591 58.032 56.400 0.069 0.000 0.804 5 E CB -0.057 29.681 29.700 0.063 0.000 0.757 5 E HN 0.051 nan 8.360 nan 0.000 0.448 6 V N 1.346 121.347 119.914 0.144 0.000 2.688 6 V HA -0.262 3.856 4.120 -0.003 0.000 0.256 6 V C 2.247 178.486 176.094 0.241 0.000 1.084 6 V CA 2.028 64.465 62.300 0.229 0.000 1.103 6 V CB -0.533 31.442 31.823 0.254 0.000 0.688 6 V HN 0.315 nan 8.190 nan 0.000 0.480 7 E N 0.833 121.169 120.200 0.227 0.000 2.072 7 E HA -0.234 4.114 4.350 -0.003 0.000 0.191 7 E C 2.278 178.900 176.600 0.037 0.000 0.985 7 E CA 1.721 58.224 56.400 0.171 0.000 0.801 7 E CB -0.170 29.653 29.700 0.206 0.000 0.750 7 E HN 0.731 nan 8.360 nan 0.000 0.452 8 M N -0.594 119.026 119.600 0.032 0.000 2.193 8 M HA 0.085 4.564 4.480 -0.003 0.000 0.265 8 M C 2.316 178.583 176.300 -0.055 0.000 1.071 8 M CA 1.227 56.520 55.300 -0.011 0.000 1.140 8 M CB -0.168 32.432 32.600 -0.001 0.000 1.369 8 M HN -0.116 nan 8.290 nan 0.000 0.423 9 R N 1.180 121.641 120.500 -0.064 0.000 2.073 9 R HA -0.081 4.258 4.340 -0.003 0.000 0.234 9 R C 2.205 178.320 176.300 -0.307 0.000 1.134 9 R CA 1.694 57.684 56.100 -0.182 0.000 0.952 9 R CB -0.932 29.260 30.300 -0.181 0.000 0.850 9 R HN 0.516 nan 8.270 nan 0.000 0.433 10 L N 0.792 121.879 121.223 -0.227 0.000 2.046 10 L HA -0.109 4.230 4.340 -0.003 0.000 0.208 10 L C 1.588 178.363 176.870 -0.159 0.000 1.077 10 L CA 1.962 56.681 54.840 -0.201 0.000 0.747 10 L CB -0.325 41.692 42.059 -0.070 0.000 0.896 10 L HN 0.108 nan 8.230 nan 0.000 0.432 11 K N -1.137 119.188 120.400 -0.125 0.000 2.217 11 K HA -0.076 4.243 4.320 -0.003 0.000 0.202 11 K C 2.320 178.866 176.600 -0.091 0.000 1.051 11 K CA 1.052 57.278 56.287 -0.101 0.000 0.952 11 K CB -0.166 32.285 32.500 -0.082 0.000 0.736 11 K HN 0.408 nan 8.250 nan 0.000 0.453 12 S N 1.200 116.838 115.700 -0.103 0.000 2.348 12 S HA -0.109 4.360 4.470 -0.003 0.000 0.221 12 S C 1.903 176.446 174.600 -0.094 0.000 1.033 12 S CA 1.065 59.211 58.200 -0.091 0.000 1.010 12 S CB -0.165 62.978 63.200 -0.095 0.000 0.891 12 S HN 0.205 nan 8.310 nan 0.000 0.442 13 I N 0.988 121.479 120.570 -0.132 0.000 2.315 13 I HA -0.115 4.054 4.170 -0.003 0.000 0.248 13 I C 2.592 178.662 176.117 -0.078 0.000 1.117 13 I CA 1.144 62.377 61.300 -0.113 0.000 1.404 13 I CB -0.320 37.586 38.000 -0.158 0.000 1.071 13 I HN 0.256 nan 8.210 nan 0.000 0.419 14 K N 0.803 121.154 120.400 -0.082 0.000 2.218 14 K HA -0.188 4.131 4.320 -0.003 0.000 0.205 14 K C 1.822 178.393 176.600 -0.047 0.000 1.046 14 K CA 1.261 57.511 56.287 -0.061 0.000 0.933 14 K CB 0.004 32.463 32.500 -0.069 0.000 0.728 14 K HN 0.355 nan 8.250 nan 0.000 0.454 15 N N 0.053 118.723 118.700 -0.050 0.000 2.258 15 N HA -0.001 4.737 4.740 -0.003 0.000 0.183 15 N C 1.808 177.298 175.510 -0.033 0.000 1.029 15 N CA 0.883 53.910 53.050 -0.038 0.000 0.857 15 N CB -0.061 38.404 38.487 -0.038 0.000 1.008 15 N HN 0.079 nan 8.380 nan 0.000 0.433 16 I N 2.061 122.609 120.570 -0.037 0.000 2.145 16 I HA -0.291 3.878 4.170 -0.003 0.000 0.244 16 I C 2.579 178.682 176.117 -0.023 0.000 1.075 16 I CA 1.353 62.635 61.300 -0.029 0.000 1.332 16 I CB -0.233 37.747 38.000 -0.034 0.000 1.033 16 I HN 0.202 nan 8.210 nan 0.000 0.410 17 E N 1.562 121.747 120.200 -0.025 0.000 2.058 17 E HA -0.297 4.052 4.350 -0.003 0.000 0.194 17 E C 2.135 178.726 176.600 -0.015 0.000 0.997 17 E CA 1.685 58.075 56.400 -0.018 0.000 0.801 17 E CB -0.112 29.577 29.700 -0.018 0.000 0.746 17 E HN 0.433 nan 8.360 nan 0.000 0.450 18 K N -0.146 120.243 120.400 -0.019 0.000 2.155 18 K HA -0.089 4.229 4.320 -0.003 0.000 0.203 18 K C 2.170 178.762 176.600 -0.014 0.000 1.052 18 K CA 0.569 56.847 56.287 -0.016 0.000 0.948 18 K CB 0.045 32.534 32.500 -0.018 0.000 0.728 18 K HN 0.061 nan 8.250 nan 0.000 0.448 19 I N 1.643 122.204 120.570 -0.016 0.000 2.094 19 I HA -0.253 3.916 4.170 -0.003 0.000 0.234 19 I C 2.630 178.740 176.117 -0.011 0.000 1.063 19 I CA 1.970 63.262 61.300 -0.013 0.000 1.328 19 I CB -1.839 36.152 38.000 -0.015 0.000 1.058 19 I HN 0.329 nan 8.210 nan 0.000 0.400 20 T N -0.797 113.750 114.554 -0.011 0.000 2.778 20 T HA -0.282 4.067 4.350 -0.003 0.000 0.269 20 T C 1.937 176.632 174.700 -0.008 0.000 1.050 20 T CA 1.764 63.859 62.100 -0.008 0.000 1.137 20 T CB -0.417 68.448 68.868 -0.007 0.000 0.860 20 T HN 0.271 nan 8.240 nan 0.000 0.468 21 K N 0.609 121.004 120.400 -0.008 0.000 2.217 21 K HA -0.017 4.301 4.320 -0.003 0.000 0.202 21 K C 2.255 178.851 176.600 -0.007 0.000 1.051 21 K CA 1.269 57.552 56.287 -0.007 0.000 0.952 21 K CB -0.184 32.312 32.500 -0.006 0.000 0.736 21 K HN 0.432 nan 8.250 nan 0.000 0.453 22 T N 0.770 115.319 114.554 -0.008 0.000 2.904 22 T HA -0.103 4.245 4.350 -0.003 0.000 0.267 22 T C 1.441 176.137 174.700 -0.007 0.000 1.059 22 T CA 0.823 62.919 62.100 -0.007 0.000 1.137 22 T CB -0.053 68.810 68.868 -0.007 0.000 0.879 22 T HN 0.111 nan 8.240 nan 0.000 0.467 23 M N 0.969 120.564 119.600 -0.009 0.000 2.595 23 M HA 0.244 4.722 4.480 -0.003 0.000 0.248 23 M C 1.772 178.064 176.300 -0.013 0.000 1.119 23 M CA 0.725 56.019 55.300 -0.010 0.000 1.079 23 M CB -0.445 32.148 32.600 -0.010 0.000 1.472 23 M HN -0.008 nan 8.290 nan 0.000 0.501 24 K N -0.502 119.891 120.400 -0.010 0.000 2.262 24 K HA 0.087 4.405 4.320 -0.003 0.000 0.200 24 K C 1.509 178.103 176.600 -0.009 0.000 1.049 24 K CA 0.692 56.973 56.287 -0.010 0.000 0.979 24 K CB 0.226 32.722 32.500 -0.007 0.000 0.773 24 K HN 0.365 nan 8.250 nan 0.000 0.474 25 I N 0.507 121.073 120.570 -0.007 0.000 2.703 25 I HA -0.147 4.021 4.170 -0.003 0.000 0.259 25 I C 2.037 178.151 176.117 -0.005 0.000 1.151 25 I CA 0.323 61.620 61.300 -0.005 0.000 1.470 25 I CB 0.123 38.121 38.000 -0.003 0.000 1.112 25 I HN -0.115 nan 8.210 nan 0.000 0.437 26 V N 1.459 121.369 119.914 -0.007 0.000 2.490 26 V HA -0.283 3.835 4.120 -0.003 0.000 0.250 26 V C 2.677 178.764 176.094 -0.012 0.000 1.061 26 V CA 2.033 64.330 62.300 -0.006 0.000 1.064 26 V CB -0.659 31.160 31.823 -0.006 0.000 0.670 26 V HN 0.469 nan 8.190 nan 0.000 0.461 27 A N -0.601 122.207 122.820 -0.020 0.000 1.854 27 A HA -0.149 4.170 4.320 -0.003 0.000 0.214 27 A C 2.476 180.045 177.584 -0.024 0.000 1.192 27 A CA 1.881 53.898 52.037 -0.033 0.000 0.611 27 A CB -0.707 18.270 19.000 -0.038 0.000 0.832 27 A HN 0.510 nan 8.150 nan 0.000 0.442 28 S N 0.189 115.880 115.700 -0.014 0.000 2.374 28 S HA -0.175 4.294 4.470 -0.003 0.000 0.227 28 S C 2.017 176.617 174.600 -0.001 0.000 1.037 28 S CA 1.964 60.160 58.200 -0.007 0.000 1.024 28 S CB -0.814 62.384 63.200 -0.004 0.000 0.861 28 S HN 0.706 nan 8.310 nan 0.000 0.456 29 T N 1.632 116.187 114.554 0.001 0.000 2.684 29 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 29 T C 1.776 176.485 174.700 0.015 0.000 1.036 29 T CA 1.232 63.337 62.100 0.008 0.000 1.148 29 T CB -0.232 68.641 68.868 0.008 0.000 0.863 29 T HN 0.295 nan 8.240 nan 0.000 0.436 30 R N 0.149 120.656 120.500 0.012 0.000 2.316 30 R HA 0.109 4.448 4.340 -0.003 0.000 0.202 30 R C 1.882 178.200 176.300 0.030 0.000 1.029 30 R CA 0.255 56.372 56.100 0.027 0.000 1.018 30 R CB -0.208 30.098 30.300 0.010 0.000 0.888 30 R HN 0.216 nan 8.270 nan 0.000 0.471 31 L N -0.505 120.725 121.223 0.012 0.000 2.270 31 L HA 0.044 4.382 4.340 -0.003 0.000 0.210 31 L C 1.724 178.612 176.870 0.029 0.000 1.104 31 L CA 1.425 56.273 54.840 0.012 0.000 0.804 31 L CB 0.059 42.117 42.059 -0.001 0.000 0.937 31 L HN -0.000 nan 8.230 nan 0.000 0.450 32 S N -0.465 115.252 115.700 0.028 0.000 2.368 32 S HA -0.201 4.267 4.470 -0.003 0.000 0.225 32 S C 1.950 176.574 174.600 0.039 0.000 1.030 32 S CA 1.273 59.490 58.200 0.028 0.000 0.999 32 S CB -0.253 62.960 63.200 0.022 0.000 0.844 32 S HN 0.256 nan 8.310 nan 0.000 0.459 33 K N 2.046 122.477 120.400 0.052 0.000 2.209 33 K HA 0.129 4.447 4.320 -0.003 0.000 0.204 33 K C 1.908 178.568 176.600 0.100 0.000 1.048 33 K CA 1.067 57.396 56.287 0.069 0.000 0.940 33 K CB -0.572 31.980 32.500 0.086 0.000 0.729 33 K HN 0.297 nan 8.250 nan 0.000 0.451 34 A N 0.622 123.511 122.820 0.115 0.000 1.897 34 A HA -0.082 4.236 4.320 -0.003 0.000 0.215 34 A C 1.716 179.360 177.584 0.100 0.000 1.181 34 A CA 1.394 53.522 52.037 0.152 0.000 0.620 34 A CB -0.344 18.715 19.000 0.098 0.000 0.821 34 A HN 0.267 nan 8.150 nan 0.000 0.443 35 E N 0.306 120.544 120.200 0.063 0.000 2.216 35 E HA -0.059 4.289 4.350 -0.003 0.000 0.192 35 E C 1.582 178.204 176.600 0.036 0.000 0.988 35 E CA 0.669 57.097 56.400 0.046 0.000 0.834 35 E CB -0.316 29.404 29.700 0.035 0.000 0.772 35 E HN 0.561 nan 8.360 nan 0.000 0.479 36 K N 0.343 120.763 120.400 0.034 0.000 2.442 36 K HA 0.023 4.341 4.320 -0.003 0.000 0.198 36 K C 1.564 178.172 176.600 0.015 0.000 1.042 36 K CA 0.777 57.077 56.287 0.022 0.000 0.958 36 K CB 0.176 32.687 32.500 0.018 0.000 0.766 36 K HN 0.033 nan 8.250 nan 0.000 0.474 37 A N 0.387 123.223 122.820 0.026 0.000 2.055 37 A HA 0.023 4.341 4.320 -0.003 0.000 0.205 37 A C 1.865 179.458 177.584 0.015 0.000 1.235 37 A CA 0.176 52.217 52.037 0.006 0.000 0.822 37 A CB 0.135 19.131 19.000 -0.007 0.000 0.903 37 A HN 0.064 nan 8.150 nan 0.000 0.473 38 K N 0.079 120.503 120.400 0.039 0.000 1.991 38 K HA 0.005 4.323 4.320 -0.003 0.000 0.208 38 K C 1.722 178.335 176.600 0.023 0.000 1.038 38 K CA 1.164 57.473 56.287 0.037 0.000 0.943 38 K CB -0.235 32.297 32.500 0.054 0.000 0.736 38 K HN 0.236 nan 8.250 nan 0.000 0.440 39 I N 1.668 122.253 120.570 0.025 0.000 2.151 39 I HA -0.260 3.908 4.170 -0.003 0.000 0.243 39 I C 2.217 178.342 176.117 0.013 0.000 1.080 39 I CA 1.448 62.760 61.300 0.020 0.000 1.339 39 I CB -1.033 36.980 38.000 0.020 0.000 1.039 39 I HN 0.218 nan 8.210 nan 0.000 0.409 40 S N 0.034 115.739 115.700 0.008 0.000 2.537 40 S HA 0.003 4.472 4.470 -0.003 0.000 0.240 40 S C 1.720 176.317 174.600 -0.004 0.000 0.981 40 S CA 1.012 59.213 58.200 0.001 0.000 0.948 40 S CB -0.063 63.135 63.200 -0.003 0.000 0.759 40 S HN 0.571 nan 8.310 nan 0.000 0.531 41 A N -0.110 122.707 122.820 -0.006 0.000 2.287 41 A HA 0.334 4.653 4.320 -0.003 0.000 0.214 41 A C 1.758 179.333 177.584 -0.015 0.000 1.228 41 A CA -0.094 51.933 52.037 -0.018 0.000 0.939 41 A CB 0.163 19.143 19.000 -0.034 0.000 0.992 41 A HN 0.265 nan 8.150 nan 0.000 0.502 42 K N 0.084 120.484 120.400 -0.000 0.000 2.305 42 K HA 0.052 4.371 4.320 -0.003 0.000 0.199 42 K C 1.403 178.014 176.600 0.018 0.000 1.047 42 K CA 0.483 56.775 56.287 0.009 0.000 0.976 42 K CB 0.108 32.620 32.500 0.021 0.000 0.765 42 K HN 0.173 nan 8.250 nan 0.000 0.474 43 K N 0.473 120.883 120.400 0.017 0.000 2.076 43 K HA 0.008 4.327 4.320 -0.003 0.000 0.204 43 K C 1.819 178.435 176.600 0.026 0.000 1.051 43 K CA 0.690 56.990 56.287 0.022 0.000 0.949 43 K CB -0.010 32.501 32.500 0.018 0.000 0.726 43 K HN 0.161 nan 8.250 nan 0.000 0.443 44 M N 1.227 120.838 119.600 0.019 0.000 2.630 44 M HA -0.133 4.345 4.480 -0.003 0.000 0.254 44 M C 0.626 176.947 176.300 0.035 0.000 1.092 44 M CA 1.141 56.457 55.300 0.026 0.000 1.087 44 M CB 0.035 32.643 32.600 0.012 0.000 1.453 44 M HN -0.047 nan 8.290 nan 0.000 0.509 45 D N 0.079 120.495 120.400 0.026 0.000 2.277 45 D HA -0.060 4.579 4.640 -0.003 0.000 0.209 45 D C 1.647 177.982 176.300 0.058 0.000 0.970 45 D CA 0.916 54.932 54.000 0.028 0.000 0.874 45 D CB 0.287 41.089 40.800 0.003 0.000 0.982 45 D HN 0.385 nan 8.370 nan 0.000 0.504 46 E N 0.055 120.289 120.200 0.058 0.000 2.028 46 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 46 E C 2.000 178.656 176.600 0.094 0.000 0.988 46 E CA 0.970 57.413 56.400 0.071 0.000 0.799 46 E CB -0.017 29.717 29.700 0.057 0.000 0.755 46 E HN 0.220 nan 8.360 nan 0.000 0.447 47 A N 1.232 124.103 122.820 0.084 0.000 1.873 47 A HA -0.215 4.103 4.320 -0.003 0.000 0.215 47 A C 2.066 179.728 177.584 0.131 0.000 1.186 47 A CA 1.702 53.794 52.037 0.093 0.000 0.616 47 A CB -0.386 18.654 19.000 0.067 0.000 0.823 47 A HN 0.136 nan 8.150 nan 0.000 0.442 48 E N -0.138 120.150 120.200 0.147 0.000 2.072 48 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 48 E C 2.082 178.881 176.600 0.332 0.000 0.985 48 E CA 1.743 58.272 56.400 0.215 0.000 0.801 48 E CB -0.324 29.490 29.700 0.190 0.000 0.750 48 E HN 0.676 nan 8.360 nan 0.000 0.452 49 Q N -0.773 119.192 119.800 0.275 0.000 2.245 49 Q HA -0.021 4.317 4.340 -0.003 0.000 0.201 49 Q C 1.999 178.214 176.000 0.358 0.000 0.955 49 Q CA 0.618 56.620 55.803 0.332 0.000 0.870 49 Q CB -0.008 28.832 28.738 0.170 0.000 0.945 49 Q HN 0.298 nan 8.270 nan 0.000 0.461 50 L N 0.188 121.564 121.223 0.255 0.000 2.083 50 L HA -0.147 4.191 4.340 -0.003 0.000 0.209 50 L C 1.892 178.888 176.870 0.210 0.000 1.083 50 L CA 1.503 56.464 54.840 0.202 0.000 0.752 50 L CB -0.645 41.506 42.059 0.152 0.000 0.899 50 L HN 0.273 nan 8.230 nan 0.000 0.433 51 F N -0.336 119.653 119.950 0.065 0.000 2.063 51 F HA -0.352 4.173 4.527 -0.003 0.000 0.298 51 F C 2.061 177.857 175.800 -0.007 0.000 1.109 51 F CA 2.087 60.028 58.000 -0.099 0.000 1.212 51 F CB -0.825 37.938 39.000 -0.396 0.000 0.973 51 F HN 0.176 nan 8.300 nan 0.000 0.480 52 Y N 0.722 121.031 120.300 0.015 0.000 2.224 52 Y HA -0.192 4.357 4.550 -0.001 0.000 0.289 52 Y C 2.422 178.291 175.900 -0.052 0.000 1.146 52 Y CA 1.461 59.533 58.100 -0.046 0.000 1.182 52 Y CB -0.590 38.045 38.460 0.291 0.000 0.983 52 Y HN -0.028 nan 8.280 nan 0.000 0.524 53 K N 0.250 120.749 120.400 0.165 0.000 2.026 53 K HA -0.149 4.170 4.320 -0.003 0.000 0.208 53 K C 1.552 178.172 176.600 0.033 0.000 1.048 53 K CA 1.343 57.692 56.287 0.103 0.000 0.929 53 K CB -0.656 31.908 32.500 0.107 0.000 0.713 53 K HN 0.369 nan 8.250 nan 0.000 0.439 54 N N 1.011 119.722 118.700 0.019 0.000 2.142 54 N HA -0.093 4.646 4.740 -0.003 0.000 0.186 54 N C 1.648 177.137 175.510 -0.035 0.000 1.023 54 N CA 1.282 54.339 53.050 0.012 0.000 0.852 54 N CB -0.306 38.245 38.487 0.106 0.000 0.998 54 N HN 0.189 nan 8.380 nan 0.000 0.424 55 A N 0.627 123.393 122.820 -0.089 0.000 2.209 55 A HA -0.026 4.292 4.320 -0.003 0.000 0.212 55 A C 0.344 177.899 177.584 -0.049 0.000 1.158 55 A CA 0.377 52.366 52.037 -0.080 0.000 0.742 55 A CB -0.438 18.339 19.000 -0.371 0.000 0.790 55 A HN 0.378 nan 8.150 nan 0.000 0.472 56 E N -0.204 119.968 120.200 -0.046 0.000 2.389 56 E HA -0.133 4.216 4.350 -0.003 0.000 0.243 56 E C -0.612 175.956 176.600 -0.053 0.000 1.154 56 E CA 0.602 56.988 56.400 -0.023 0.000 0.723 56 E CB -2.218 27.470 29.700 -0.020 0.000 1.261 56 E HN 0.589 nan 8.360 nan 0.000 0.390 57 T N 0.479 114.994 114.554 -0.064 0.000 2.834 57 T HA 0.480 4.828 4.350 -0.003 0.000 0.298 57 T C 0.444 174.844 174.700 -0.500 0.000 0.966 57 T CA 0.540 62.496 62.100 -0.240 0.000 1.141 57 T CB 1.112 69.908 68.868 -0.120 0.000 0.905 57 T HN 0.408 nan 8.240 nan 0.000 0.535 58 K N 2.164 122.264 120.400 -0.500 0.000 2.466 58 K HA 0.747 5.066 4.320 -0.003 0.000 0.260 58 K C -0.522 175.875 176.600 -0.339 0.000 1.011 58 K CA -1.131 54.920 56.287 -0.393 0.000 0.871 58 K CB 1.223 33.645 32.500 -0.131 0.000 1.404 58 K HN 0.776 nan 8.250 nan 0.000 0.450 72 E N 3.784 124.183 120.200 0.332 0.000 2.356 72 E HA 0.375 4.724 4.350 -0.003 0.000 0.275 72 E C -1.821 174.875 176.600 0.159 0.000 0.904 72 E CA -0.884 55.694 56.400 0.296 0.000 0.757 72 E CB 1.883 31.700 29.700 0.194 0.000 1.232 72 E HN 0.334 nan 8.360 nan 0.000 0.442 73 L N 5.375 126.521 121.223 -0.129 0.000 2.294 73 L HA 0.506 4.844 4.340 -0.003 0.000 0.283 73 L C -1.283 175.501 176.870 -0.144 0.000 1.015 73 L CA -0.264 54.333 54.840 -0.406 0.000 0.831 73 L CB 0.938 42.422 42.059 -0.958 0.000 1.217 73 L HN 0.511 nan 8.230 nan 0.000 0.420 74 I N 5.710 126.242 120.570 -0.064 0.000 2.331 74 I HA 0.353 4.522 4.170 -0.003 0.000 0.292 74 I C -0.600 175.515 176.117 -0.003 0.000 0.998 74 I CA -0.822 60.491 61.300 0.021 0.000 1.267 74 I CB 1.600 39.623 38.000 0.038 0.000 1.386 74 I HN 0.237 nan 8.210 nan 0.000 0.476 75 V N 6.111 126.049 119.914 0.040 0.000 2.334 75 V HA 0.527 4.645 4.120 -0.003 0.000 0.281 75 V C 0.425 176.581 176.094 0.103 0.000 1.016 75 V CA -0.591 61.726 62.300 0.028 0.000 0.832 75 V CB 1.195 33.011 31.823 -0.011 0.000 0.999 75 V HN 0.829 nan 8.190 nan 0.000 0.439 76 A N 7.000 129.857 122.820 0.062 0.000 2.301 76 A HA 0.851 5.169 4.320 -0.003 0.000 0.298 76 A C -0.466 177.162 177.584 0.073 0.000 1.185 76 A CA -0.421 51.663 52.037 0.079 0.000 0.830 76 A CB 0.411 19.409 19.000 -0.004 0.000 1.112 76 A HN 0.658 nan 8.150 nan 0.000 0.508 77 I N 3.658 124.294 120.570 0.110 0.000 2.439 77 I HA 0.386 4.554 4.170 -0.003 0.000 0.283 77 I C 0.616 176.786 176.117 0.089 0.000 1.023 77 I CA -0.129 61.225 61.300 0.090 0.000 1.100 77 I CB 0.435 38.493 38.000 0.097 0.000 1.238 77 I HN 0.879 nan 8.210 nan 0.000 0.445 78 T N 2.118 116.722 114.554 0.084 0.000 1.730 78 T HA 0.672 5.020 4.350 -0.003 0.000 0.172 78 T C 0.328 175.096 174.700 0.113 0.000 0.692 78 T CA 0.198 62.352 62.100 0.091 0.000 1.059 78 T CB 1.332 70.304 68.868 0.174 0.000 3.166 78 T HN 0.564 nan 8.240 nan 0.000 0.409 79 S N -0.382 115.430 115.700 0.187 0.000 2.790 79 S HA 0.586 5.054 4.470 -0.003 0.000 0.292 79 S C -0.833 173.807 174.600 0.067 0.000 1.197 79 S CA -0.521 57.760 58.200 0.135 0.000 0.851 79 S CB 1.121 64.411 63.200 0.149 0.000 1.217 79 S HN 0.443 nan 8.310 nan 0.000 0.526 80 D N 0.417 120.837 120.400 0.032 0.000 2.367 80 D HA 0.311 4.950 4.640 -0.003 0.000 0.207 80 D C -0.437 175.837 176.300 -0.044 0.000 1.034 80 D CA 0.574 54.559 54.000 -0.025 0.000 0.861 80 D CB 0.170 40.965 40.800 -0.008 0.000 0.943 80 D HN 0.353 nan 8.370 nan 0.000 0.515 81 K N -0.065 120.340 120.400 0.008 0.000 2.206 81 K HA 0.593 4.912 4.320 -0.003 0.000 0.264 81 K C 0.638 177.279 176.600 0.069 0.000 0.967 81 K CA -0.613 55.685 56.287 0.019 0.000 0.844 81 K CB 2.361 34.879 32.500 0.030 0.000 1.099 81 K HN -0.083 nan 8.250 nan 0.000 0.441 82 G N 1.436 110.253 108.800 0.028 0.000 2.546 82 G HA2 0.236 4.194 3.960 -0.003 0.000 0.239 82 G HA3 0.236 4.194 3.960 -0.003 0.000 0.239 82 G C -0.278 174.667 174.900 0.075 0.000 1.476 82 G CA -0.787 44.356 45.100 0.073 0.000 1.064 82 G HN 0.682 nan 8.290 nan 0.000 0.561 83 L N -1.532 119.722 121.223 0.052 0.000 3.795 83 L HA -0.209 4.130 4.340 -0.003 0.000 0.489 83 L C 0.399 177.281 176.870 0.019 0.000 1.259 83 L CA 0.326 55.183 54.840 0.029 0.000 0.765 83 L CB -1.820 40.246 42.059 0.012 0.000 1.519 83 L HN 0.776 nan 8.230 nan 0.000 0.842 84 C N -2.198 117.117 119.300 0.024 0.000 3.364 84 C HA 0.665 5.123 4.460 -0.003 0.000 0.298 84 C C 1.393 176.367 174.990 -0.027 0.000 2.497 84 C CA -0.461 58.542 59.018 -0.024 0.000 1.389 84 C CB -0.458 27.238 27.740 -0.072 0.000 2.592 84 C HN 1.564 nan 8.230 nan 0.000 0.509 85 G N 2.714 111.527 108.800 0.022 0.000 2.550 85 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.277 85 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.277 85 G C 0.582 175.525 174.900 0.070 0.000 1.190 85 G CA 0.824 45.958 45.100 0.055 0.000 0.971 85 G HN 1.879 nan 8.290 nan 0.000 0.559 86 S N 0.294 116.069 115.700 0.124 0.000 2.552 86 S HA 0.499 4.967 4.470 -0.003 0.000 0.246 86 S C 1.898 176.588 174.600 0.150 0.000 1.019 86 S CA 0.390 58.676 58.200 0.144 0.000 1.045 86 S CB 0.375 63.667 63.200 0.152 0.000 0.784 86 S HN 0.584 nan 8.310 nan 0.000 0.453 87 I N 3.036 123.540 120.570 -0.111 0.000 2.091 87 I HA -0.224 3.944 4.170 -0.003 0.000 0.239 87 I C 2.377 178.281 176.117 -0.356 0.000 1.061 87 I CA 1.808 62.804 61.300 -0.506 0.000 1.317 87 I CB -1.149 36.384 38.000 -0.779 0.000 1.031 87 I HN 0.546 nan 8.210 nan 0.000 0.401 88 H N -0.512 118.532 119.070 -0.043 0.000 2.512 88 H HA 0.030 4.583 4.556 -0.004 0.000 0.279 88 H C 2.395 177.731 175.328 0.013 0.000 0.999 88 H CA 1.264 57.300 56.048 -0.020 0.000 1.283 88 H CB -0.052 29.697 29.762 -0.022 0.000 1.421 88 H HN 0.372 nan 8.280 nan 0.000 0.554 89 S N 1.545 117.330 115.700 0.142 0.000 2.335 89 S HA -0.188 4.281 4.470 -0.003 0.000 0.217 89 S C 2.123 176.778 174.600 0.092 0.000 1.032 89 S CA 1.178 59.443 58.200 0.108 0.000 0.985 89 S CB -0.270 62.988 63.200 0.097 0.000 0.896 89 S HN 0.627 nan 8.310 nan 0.000 0.445 90 Q N 0.209 120.081 119.800 0.121 0.000 2.311 90 Q HA 0.160 4.499 4.340 -0.003 0.000 0.203 90 Q C 2.181 178.247 176.000 0.109 0.000 0.954 90 Q CA 0.743 56.614 55.803 0.113 0.000 0.885 90 Q CB -0.486 28.321 28.738 0.116 0.000 0.963 90 Q HN 0.530 nan 8.270 nan 0.000 0.471 91 L N 1.362 122.652 121.223 0.111 0.000 2.056 91 L HA -0.015 4.324 4.340 -0.003 0.000 0.207 91 L C 2.465 179.339 176.870 0.006 0.000 1.078 91 L CA 1.793 56.676 54.840 0.072 0.000 0.749 91 L CB -0.573 41.515 42.059 0.047 0.000 0.901 91 L HN 0.283 nan 8.230 nan 0.000 0.433 92 A N -0.901 121.925 122.820 0.010 0.000 2.024 92 A HA -0.259 4.060 4.320 -0.003 0.000 0.220 92 A C 2.413 179.972 177.584 -0.041 0.000 1.164 92 A CA 1.905 53.924 52.037 -0.029 0.000 0.643 92 A CB -0.584 18.424 19.000 0.012 0.000 0.806 92 A HN 0.470 nan 8.150 nan 0.000 0.451 93 K N -0.584 119.815 120.400 -0.001 0.000 2.155 93 K HA 0.027 4.345 4.320 -0.003 0.000 0.203 93 K C 2.097 178.692 176.600 -0.009 0.000 1.052 93 K CA 0.890 57.180 56.287 0.005 0.000 0.948 93 K CB -0.201 32.315 32.500 0.027 0.000 0.728 93 K HN 0.417 nan 8.250 nan 0.000 0.448 94 A N 0.405 123.218 122.820 -0.012 0.000 1.929 94 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 94 A C 2.115 179.619 177.584 -0.134 0.000 1.176 94 A CA 0.954 52.999 52.037 0.013 0.000 0.628 94 A CB -0.303 18.765 19.000 0.113 0.000 0.816 94 A HN 0.117 nan 8.150 nan 0.000 0.444 95 V N 0.124 119.806 119.914 -0.387 0.000 2.358 95 V HA -0.236 3.883 4.120 -0.003 0.000 0.246 95 V C 2.628 178.529 176.094 -0.320 0.000 1.047 95 V CA 2.095 63.980 62.300 -0.691 0.000 1.035 95 V CB -0.796 30.625 31.823 -0.670 0.000 0.658 95 V HN 0.503 nan 8.190 nan 0.000 0.452 96 R N -0.152 120.235 120.500 -0.189 0.000 2.070 96 R HA -0.176 4.162 4.340 -0.003 0.000 0.233 96 R C 2.530 178.809 176.300 -0.035 0.000 1.137 96 R CA 1.847 57.886 56.100 -0.102 0.000 0.945 96 R CB -0.466 29.838 30.300 0.007 0.000 0.845 96 R HN 0.409 nan 8.270 nan 0.000 0.430 97 R N 0.160 120.658 120.500 -0.004 0.000 2.113 97 R HA -0.258 4.081 4.340 -0.003 0.000 0.244 97 R C 2.203 178.533 176.300 0.050 0.000 1.142 97 R CA 2.254 58.373 56.100 0.032 0.000 0.953 97 R CB -0.399 29.931 30.300 0.050 0.000 0.860 97 R HN 0.367 nan 8.270 nan 0.000 0.438 98 H N -0.679 118.375 119.070 -0.027 0.000 2.462 98 H HA -0.055 4.498 4.556 -0.005 0.000 0.292 98 H C 1.572 176.888 175.328 -0.021 0.000 1.049 98 H CA 1.258 57.317 56.048 0.019 0.000 1.334 98 H CB 0.101 29.930 29.762 0.112 0.000 1.404 98 H HN 0.206 nan 8.280 nan 0.000 0.544 99 L N 0.483 121.660 121.223 -0.077 0.000 2.313 99 L HA -0.060 4.279 4.340 -0.003 0.000 0.214 99 L C 1.599 178.419 176.870 -0.082 0.000 1.119 99 L CA 1.023 55.784 54.840 -0.131 0.000 0.809 99 L CB -0.747 41.138 42.059 -0.289 0.000 0.933 99 L HN 0.383 nan 8.230 nan 0.000 0.449 100 N N 0.224 118.896 118.700 -0.047 0.000 2.043 100 N HA -0.210 4.528 4.740 -0.003 0.000 0.193 100 N C 1.010 176.488 175.510 -0.053 0.000 1.037 100 N CA 1.892 54.933 53.050 -0.016 0.000 0.851 100 N CB -0.232 38.254 38.487 -0.003 0.000 1.027 100 N HN 0.375 nan 8.380 nan 0.000 0.422 101 D N 0.359 120.693 120.400 -0.109 0.000 2.411 101 D HA -0.066 4.573 4.640 -0.003 0.000 0.226 101 D C 0.186 176.416 176.300 -0.117 0.000 0.988 101 D CA 0.813 54.742 54.000 -0.118 0.000 0.938 101 D CB 0.070 40.773 40.800 -0.160 0.000 0.883 101 D HN 0.256 nan 8.370 nan 0.000 0.525 102 Q N -1.188 118.546 119.800 -0.110 0.000 4.095 102 Q HA 0.038 4.376 4.340 -0.003 0.000 0.145 102 Q C -2.320 173.668 176.000 -0.019 0.000 0.849 102 Q CA -0.631 55.140 55.803 -0.054 0.000 0.832 102 Q CB 1.009 29.716 28.738 -0.052 0.000 1.511 102 Q HN -0.002 nan 8.270 nan 0.000 0.477 103 P HA -0.097 nan 4.420 nan 0.000 0.230 103 P C 0.461 177.796 177.300 0.058 0.000 1.158 103 P CA 0.878 64.006 63.100 0.047 0.000 0.769 103 P CB 0.147 31.883 31.700 0.061 0.000 0.807 104 N N -0.007 118.722 118.700 0.049 0.000 2.362 104 N HA 0.109 4.848 4.740 -0.003 0.000 0.211 104 N C 0.210 175.769 175.510 0.082 0.000 1.170 104 N CA -0.370 52.717 53.050 0.061 0.000 0.828 104 N CB -0.614 37.903 38.487 0.050 0.000 1.034 104 N HN -0.059 nan 8.380 nan 0.000 0.475 105 A N 0.155 123.021 122.820 0.076 0.000 2.386 105 A HA 0.337 4.655 4.320 -0.003 0.000 0.248 105 A C -0.647 176.991 177.584 0.090 0.000 1.082 105 A CA -0.329 51.766 52.037 0.095 0.000 0.789 105 A CB 0.161 19.208 19.000 0.078 0.000 1.025 105 A HN 0.350 nan 8.150 nan 0.000 0.490 106 D N 0.682 121.145 120.400 0.106 0.000 2.280 106 D HA 0.506 5.144 4.640 -0.003 0.000 0.236 106 D C -0.497 175.800 176.300 -0.006 0.000 1.082 106 D CA 0.221 54.267 54.000 0.077 0.000 0.834 106 D CB 1.078 41.978 40.800 0.167 0.000 1.100 106 D HN 0.391 nan 8.370 nan 0.000 0.486 107 I N 2.306 122.874 120.570 -0.004 0.000 2.336 107 I HA 0.343 4.512 4.170 -0.003 0.000 0.292 107 I C -0.460 175.641 176.117 -0.025 0.000 0.991 107 I CA -0.989 60.295 61.300 -0.028 0.000 1.227 107 I CB 1.533 39.511 38.000 -0.035 0.000 1.366 107 I HN -0.019 nan 8.210 nan 0.000 0.466 108 V N 4.796 124.688 119.914 -0.037 0.000 2.417 108 V HA 0.383 4.501 4.120 -0.003 0.000 0.291 108 V C 0.109 176.191 176.094 -0.021 0.000 1.024 108 V CA -0.463 61.820 62.300 -0.030 0.000 0.861 108 V CB 2.023 33.820 31.823 -0.043 0.000 0.985 108 V HN 0.852 nan 8.190 nan 0.000 0.436 109 T N 3.276 117.821 114.554 -0.015 0.000 2.779 109 T HA 0.721 5.069 4.350 -0.003 0.000 0.280 109 T C -0.540 174.156 174.700 -0.007 0.000 0.987 109 T CA -0.407 61.688 62.100 -0.009 0.000 0.966 109 T CB 1.182 70.044 68.868 -0.009 0.000 0.933 109 T HN 0.352 nan 8.240 nan 0.000 0.442 110 I N 3.165 123.736 120.570 0.002 0.000 2.337 110 I HA 0.599 4.767 4.170 -0.003 0.000 0.285 110 I C 0.720 176.848 176.117 0.017 0.000 1.041 110 I CA 0.026 61.327 61.300 0.002 0.000 1.199 110 I CB 0.552 38.549 38.000 -0.005 0.000 1.370 110 I HN 1.192 nan 8.210 nan 0.000 0.470 111 G N 4.325 113.131 108.800 0.009 0.000 2.742 111 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.686 111 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.686 111 G C -0.355 174.537 174.900 -0.013 0.000 1.220 111 G CA -0.792 44.316 45.100 0.012 0.000 0.783 111 G HN 0.507 nan 8.290 nan 0.000 0.646 112 D N 0.251 120.628 120.400 -0.037 0.000 2.183 112 D HA 0.026 4.664 4.640 -0.003 0.000 0.205 112 D C 2.468 178.712 176.300 -0.093 0.000 0.962 112 D CA 0.708 54.675 54.000 -0.055 0.000 0.849 112 D CB 0.155 40.923 40.800 -0.053 0.000 0.978 112 D HN 0.375 nan 8.370 nan 0.000 0.488 113 K N 0.547 120.840 120.400 -0.177 0.000 2.103 113 K HA -0.139 4.180 4.320 -0.003 0.000 0.207 113 K C 2.133 178.627 176.600 -0.177 0.000 1.048 113 K CA 0.515 56.611 56.287 -0.319 0.000 0.930 113 K CB -0.281 31.677 32.500 -0.903 0.000 0.716 113 K HN 0.225 nan 8.250 nan 0.000 0.444 114 I N 1.412 121.943 120.570 -0.064 0.000 2.500 114 I HA -0.180 3.989 4.170 -0.003 0.000 0.252 114 I C 2.330 178.442 176.117 -0.009 0.000 1.142 114 I CA 1.297 62.605 61.300 0.013 0.000 1.451 114 I CB -0.055 37.982 38.000 0.061 0.000 1.093 114 I HN 0.014 nan 8.210 nan 0.000 0.430 115 K N 0.068 120.455 120.400 -0.021 0.000 2.026 115 K HA -0.189 4.130 4.320 -0.003 0.000 0.208 115 K C 2.070 178.660 176.600 -0.017 0.000 1.048 115 K CA 1.567 57.844 56.287 -0.017 0.000 0.929 115 K CB -0.099 32.389 32.500 -0.019 0.000 0.713 115 K HN 0.243 nan 8.250 nan 0.000 0.439 116 M N 1.009 120.590 119.600 -0.032 0.000 2.108 116 M HA -0.196 4.283 4.480 -0.003 0.000 0.261 116 M C 2.170 178.462 176.300 -0.013 0.000 1.066 116 M CA 1.581 56.864 55.300 -0.028 0.000 1.107 116 M CB -0.872 31.699 32.600 -0.049 0.000 1.356 116 M HN 0.243 nan 8.290 nan 0.000 0.406 117 Q N -0.294 119.500 119.800 -0.010 0.000 2.050 117 Q HA -0.124 4.214 4.340 -0.003 0.000 0.202 117 Q C 1.973 177.988 176.000 0.024 0.000 0.980 117 Q CA 1.270 57.078 55.803 0.009 0.000 0.840 117 Q CB -0.270 28.480 28.738 0.020 0.000 0.898 117 Q HN 0.356 nan 8.270 nan 0.000 0.424 118 L N 0.078 121.314 121.223 0.022 0.000 2.492 118 L HA -0.042 4.296 4.340 -0.003 0.000 0.223 118 L C 1.842 178.749 176.870 0.062 0.000 1.132 118 L CA 0.642 55.511 54.840 0.047 0.000 0.850 118 L CB -0.452 41.610 42.059 0.006 0.000 0.966 118 L HN 0.143 nan 8.230 nan 0.000 0.454 119 L N -0.887 120.354 121.223 0.031 0.000 2.375 119 L HA 0.050 4.388 4.340 -0.003 0.000 0.215 119 L C 2.374 179.253 176.870 0.015 0.000 1.108 119 L CA 1.089 55.943 54.840 0.023 0.000 0.830 119 L CB -0.530 41.533 42.059 0.007 0.000 0.959 119 L HN 0.179 nan 8.230 nan 0.000 0.457 120 R N -2.062 118.446 120.500 0.014 0.000 2.299 120 R HA -0.026 4.313 4.340 -0.003 0.000 0.197 120 R C 1.356 177.651 176.300 -0.009 0.000 0.971 120 R CA 1.287 57.388 56.100 0.001 0.000 1.030 120 R CB 0.277 30.579 30.300 0.003 0.000 0.932 120 R HN 0.303 nan 8.270 nan 0.000 0.477 121 T N -2.227 112.330 114.554 0.006 0.000 3.051 121 T HA 0.121 4.470 4.350 -0.003 0.000 0.254 121 T C -0.578 173.981 174.700 -0.235 0.000 0.916 121 T CA -0.032 62.035 62.100 -0.055 0.000 0.894 121 T CB 0.295 69.205 68.868 0.070 0.000 1.251 121 T HN 0.313 nan 8.240 nan 0.000 0.517 122 H N 0.798 119.861 119.070 -0.012 0.000 2.823 122 H HA 0.319 4.871 4.556 -0.006 0.000 0.222 122 H C -2.159 173.165 175.328 -0.007 0.000 1.414 122 H CA -0.942 55.100 56.048 -0.010 0.000 1.289 122 H CB 1.347 31.101 29.762 -0.014 0.000 1.970 122 H HN 0.166 nan 8.280 nan 0.000 0.517 123 P HA -0.118 nan 4.420 nan 0.000 0.218 123 P C 0.714 178.039 177.300 0.042 0.000 1.149 123 P CA 1.093 64.217 63.100 0.040 0.000 0.817 123 P CB 0.622 32.330 31.700 0.014 0.000 0.785 124 N N -0.211 118.515 118.700 0.044 0.000 2.331 124 N HA -0.068 4.671 4.740 -0.003 0.000 0.180 124 N C 1.459 177.002 175.510 0.055 0.000 1.019 124 N CA 0.688 53.763 53.050 0.042 0.000 0.881 124 N CB -0.754 37.754 38.487 0.035 0.000 0.972 124 N HN 0.126 nan 8.380 nan 0.000 0.435 125 N N 0.338 119.083 118.700 0.075 0.000 2.457 125 N HA 0.023 4.762 4.740 -0.003 0.000 0.180 125 N C -0.091 175.446 175.510 0.045 0.000 1.050 125 N CA 0.350 53.441 53.050 0.068 0.000 0.906 125 N CB 0.440 38.974 38.487 0.078 0.000 0.968 125 N HN 0.314 nan 8.380 nan 0.000 0.445 126 I N 1.627 122.221 120.570 0.040 0.000 2.352 126 I HA 0.096 4.264 4.170 -0.003 0.000 0.290 126 I C 0.923 177.055 176.117 0.024 0.000 1.036 126 I CA -0.124 61.190 61.300 0.023 0.000 1.336 126 I CB 0.973 38.984 38.000 0.019 0.000 1.407 126 I HN -0.239 nan 8.210 nan 0.000 0.497 127 K N 5.605 126.018 120.400 0.022 0.000 2.412 127 K HA 0.398 4.716 4.320 -0.003 0.000 0.202 127 K C -0.459 176.152 176.600 0.018 0.000 1.102 127 K CA -0.033 56.271 56.287 0.028 0.000 1.027 127 K CB 1.126 33.654 32.500 0.046 0.000 0.931 127 K HN 0.409 nan 8.250 nan 0.000 0.557 128 L N 0.062 121.289 121.223 0.007 0.000 2.549 128 L HA 0.353 4.691 4.340 -0.003 0.000 0.259 128 L C -1.715 175.151 176.870 -0.007 0.000 0.934 128 L CA -0.211 54.630 54.840 0.000 0.000 0.865 128 L CB 2.405 44.463 42.059 -0.002 0.000 1.352 128 L HN -0.083 nan 8.230 nan 0.000 0.410 129 S N 5.177 120.872 115.700 -0.008 0.000 2.605 129 S HA 0.757 5.226 4.470 -0.003 0.000 0.308 129 S C -0.950 173.641 174.600 -0.014 0.000 1.113 129 S CA -0.691 57.503 58.200 -0.011 0.000 1.049 129 S CB 0.646 63.840 63.200 -0.009 0.000 1.001 129 S HN 0.438 nan 8.310 nan 0.000 0.480 130 I N 4.513 125.073 120.570 -0.017 0.000 2.353 130 I HA 0.459 4.628 4.170 -0.003 0.000 0.293 130 I C 0.399 176.507 176.117 -0.016 0.000 0.992 130 I CA -0.547 60.740 61.300 -0.020 0.000 1.268 130 I CB 1.099 39.082 38.000 -0.028 0.000 1.387 130 I HN 0.637 nan 8.210 nan 0.000 0.478 131 N N 2.332 121.022 118.700 -0.016 0.000 2.453 131 N HA 0.619 5.358 4.740 -0.003 0.000 0.290 131 N C 0.163 175.666 175.510 -0.011 0.000 1.250 131 N CA 0.249 53.291 53.050 -0.013 0.000 0.815 131 N CB 1.755 40.234 38.487 -0.014 0.000 1.381 131 N HN 0.787 nan 8.380 nan 0.000 0.510 132 G N 0.963 109.759 108.800 -0.007 0.000 2.370 132 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.293 132 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.293 132 G C 0.247 175.148 174.900 0.002 0.000 0.992 132 G CA 0.286 45.384 45.100 -0.003 0.000 1.247 132 G HN 0.411 nan 8.290 nan 0.000 0.505 133 I N 0.204 120.782 120.570 0.012 0.000 3.366 133 I HA 0.141 4.310 4.170 -0.003 0.000 0.267 133 I C 2.739 178.889 176.117 0.054 0.000 1.149 133 I CA 1.491 62.803 61.300 0.020 0.000 1.436 133 I CB -1.323 36.688 38.000 0.018 0.000 1.379 133 I HN 0.333 nan 8.210 nan 0.000 0.460 134 G N 1.266 110.109 108.800 0.072 0.000 2.615 134 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.213 134 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.213 134 G C 1.608 176.595 174.900 0.144 0.000 1.135 134 G CA 0.636 45.805 45.100 0.116 0.000 0.772 134 G HN 0.318 nan 8.290 nan 0.000 0.542 135 K N -0.060 120.402 120.400 0.103 0.000 1.995 135 K HA 0.017 4.336 4.320 -0.003 0.000 0.217 135 K C 0.767 177.448 176.600 0.134 0.000 1.030 135 K CA 0.554 56.895 56.287 0.090 0.000 0.971 135 K CB -0.145 32.382 32.500 0.045 0.000 0.775 135 K HN 0.240 nan 8.250 nan 0.000 0.446 136 D N -0.462 119.983 120.400 0.075 0.000 2.377 136 D HA 0.248 4.886 4.640 -0.003 0.000 0.245 136 D C -0.985 175.276 176.300 -0.064 0.000 1.196 136 D CA 0.005 54.029 54.000 0.040 0.000 0.962 136 D CB 1.092 41.885 40.800 -0.012 0.000 1.127 136 D HN 0.423 nan 8.370 nan 0.000 0.471 137 A N 1.591 124.247 122.820 -0.272 0.000 2.466 137 A HA 0.332 4.650 4.320 -0.003 0.000 0.238 137 A C -2.090 175.193 177.584 -0.501 0.000 1.074 137 A CA -0.852 50.661 52.037 -0.873 0.000 0.774 137 A CB -0.349 18.261 19.000 -0.650 0.000 1.015 137 A HN 0.535 nan 8.150 nan 0.000 0.498 138 P HA 0.239 nan 4.420 nan 0.000 0.271 138 P C -0.141 177.052 177.300 -0.178 0.000 1.216 138 P CA 0.193 63.136 63.100 -0.261 0.000 0.771 138 P CB 0.813 32.383 31.700 -0.217 0.000 0.864 139 T N -1.040 113.445 114.554 -0.114 0.000 2.942 139 T HA 0.345 4.694 4.350 -0.003 0.000 0.289 139 T C 0.628 175.318 174.700 -0.015 0.000 1.044 139 T CA -0.674 61.397 62.100 -0.048 0.000 1.023 139 T CB 0.907 69.755 68.868 -0.032 0.000 1.123 139 T HN 0.200 nan 8.240 nan 0.000 0.512 140 F N 0.479 120.372 119.950 -0.095 0.000 2.365 140 F HA 0.031 4.556 4.527 -0.003 0.000 0.300 140 F C 2.610 178.360 175.800 -0.084 0.000 1.090 140 F CA 1.304 59.246 58.000 -0.097 0.000 1.408 140 F CB -0.059 38.890 39.000 -0.085 0.000 1.060 140 F HN 0.773 nan 8.300 nan 0.000 0.534 141 Q N 0.347 120.148 119.800 0.001 0.000 2.046 141 Q HA -0.192 4.146 4.340 -0.003 0.000 0.200 141 Q C 2.072 177.982 176.000 -0.149 0.000 0.975 141 Q CA 1.893 57.661 55.803 -0.058 0.000 0.836 141 Q CB -0.117 28.623 28.738 0.004 0.000 0.896 141 Q HN 0.536 nan 8.270 nan 0.000 0.428 142 E N 0.014 120.136 120.200 -0.130 0.000 2.017 142 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 142 E C 2.110 178.591 176.600 -0.199 0.000 0.997 142 E CA 1.159 57.478 56.400 -0.134 0.000 0.804 142 E CB -0.345 29.291 29.700 -0.105 0.000 0.757 142 E HN 0.211 nan 8.360 nan 0.000 0.448 143 S N 0.577 116.123 115.700 -0.257 0.000 2.378 143 S HA -0.284 4.184 4.470 -0.003 0.000 0.229 143 S C 2.103 176.432 174.600 -0.451 0.000 1.052 143 S CA 1.784 59.775 58.200 -0.349 0.000 1.084 143 S CB -0.234 62.718 63.200 -0.413 0.000 0.950 143 S HN 0.385 nan 8.310 nan 0.000 0.440 144 A N -0.011 122.433 122.820 -0.627 0.000 1.970 144 A HA 0.191 4.509 4.320 -0.003 0.000 0.216 144 A C 2.077 179.488 177.584 -0.289 0.000 1.170 144 A CA 1.077 52.770 52.037 -0.574 0.000 0.645 144 A CB -0.514 18.060 19.000 -0.710 0.000 0.816 144 A HN 0.510 nan 8.150 nan 0.000 0.447 145 L N -0.404 120.688 121.223 -0.218 0.000 2.179 145 L HA 0.048 4.386 4.340 -0.003 0.000 0.208 145 L C 2.212 179.013 176.870 -0.115 0.000 1.096 145 L CA 0.983 55.745 54.840 -0.131 0.000 0.779 145 L CB -0.322 41.681 42.059 -0.093 0.000 0.922 145 L HN 0.372 nan 8.230 nan 0.000 0.443 146 I N -0.865 119.624 120.570 -0.135 0.000 2.179 146 I HA -0.322 3.847 4.170 -0.003 0.000 0.242 146 I C 2.608 178.655 176.117 -0.117 0.000 1.088 146 I CA 1.257 62.490 61.300 -0.112 0.000 1.357 146 I CB -0.569 37.361 38.000 -0.116 0.000 1.051 146 I HN 0.226 nan 8.210 nan 0.000 0.409 147 A N 0.319 123.041 122.820 -0.164 0.000 1.908 147 A HA -0.333 3.985 4.320 -0.003 0.000 0.218 147 A C 1.998 179.512 177.584 -0.117 0.000 1.181 147 A CA 2.496 54.433 52.037 -0.166 0.000 0.627 147 A CB -0.848 18.008 19.000 -0.240 0.000 0.818 147 A HN 0.485 nan 8.150 nan 0.000 0.445 148 D N -0.871 119.465 120.400 -0.106 0.000 2.178 148 D HA -0.124 4.514 4.640 -0.003 0.000 0.202 148 D C 1.942 178.221 176.300 -0.035 0.000 0.974 148 D CA 1.219 55.182 54.000 -0.062 0.000 0.841 148 D CB 0.078 40.844 40.800 -0.056 0.000 0.953 148 D HN 0.218 nan 8.370 nan 0.000 0.478 149 K N -0.141 120.234 120.400 -0.041 0.000 2.062 149 K HA -0.054 4.265 4.320 -0.003 0.000 0.205 149 K C 2.052 178.648 176.600 -0.006 0.000 1.051 149 K CA 0.336 56.610 56.287 -0.022 0.000 0.941 149 K CB -0.527 31.956 32.500 -0.028 0.000 0.719 149 K HN 0.213 nan 8.250 nan 0.000 0.440 150 L N 1.206 122.418 121.223 -0.018 0.000 2.012 150 L HA -0.127 4.212 4.340 -0.003 0.000 0.210 150 L C 2.415 179.315 176.870 0.050 0.000 1.073 150 L CA 1.372 56.214 54.840 0.003 0.000 0.748 150 L CB -1.023 41.021 42.059 -0.025 0.000 0.891 150 L HN 0.063 nan 8.230 nan 0.000 0.431 151 L N -1.731 119.520 121.223 0.046 0.000 2.083 151 L HA -0.228 4.111 4.340 -0.003 0.000 0.209 151 L C 2.358 179.278 176.870 0.082 0.000 1.083 151 L CA 1.107 56.002 54.840 0.092 0.000 0.752 151 L CB -0.351 41.748 42.059 0.067 0.000 0.899 151 L HN 0.232 nan 8.230 nan 0.000 0.433 152 S N -1.299 114.432 115.700 0.051 0.000 2.310 152 S HA -0.069 4.399 4.470 -0.003 0.000 0.205 152 S C 1.842 176.471 174.600 0.049 0.000 1.020 152 S CA 0.692 58.919 58.200 0.044 0.000 0.939 152 S CB -0.215 63.000 63.200 0.025 0.000 0.919 152 S HN 0.070 nan 8.310 nan 0.000 0.501 153 V N 2.323 122.261 119.914 0.039 0.000 2.307 153 V HA -0.081 4.038 4.120 -0.003 0.000 0.245 153 V C 2.149 178.282 176.094 0.064 0.000 1.045 153 V CA 1.397 63.722 62.300 0.041 0.000 1.024 153 V CB -0.447 31.392 31.823 0.026 0.000 0.651 153 V HN 0.419 nan 8.190 nan 0.000 0.449 154 M N -0.804 118.843 119.600 0.078 0.000 2.558 154 M HA 0.111 4.589 4.480 -0.003 0.000 0.255 154 M C 0.819 177.248 176.300 0.216 0.000 1.113 154 M CA 0.520 55.897 55.300 0.129 0.000 1.097 154 M CB -0.601 32.048 32.600 0.082 0.000 1.426 154 M HN 0.293 nan 8.290 nan 0.000 0.488 155 K N -1.050 119.445 120.400 0.159 0.000 3.071 155 K HA -0.208 4.110 4.320 -0.003 0.000 0.265 155 K C 1.001 177.753 176.600 0.253 0.000 1.060 155 K CA 0.702 57.086 56.287 0.161 0.000 0.767 155 K CB -2.702 29.861 32.500 0.105 0.000 1.241 155 K HN 0.425 nan 8.250 nan 0.000 0.486 156 A N 0.568 123.550 122.820 0.270 0.000 1.940 156 A HA -0.184 4.135 4.320 -0.003 0.000 0.221 156 A C 2.394 180.195 177.584 0.361 0.000 1.190 156 A CA 2.484 54.716 52.037 0.325 0.000 0.647 156 A CB -0.793 18.331 19.000 0.207 0.000 0.821 156 A HN 0.632 nan 8.150 nan 0.000 0.457 157 G N -1.193 107.775 108.800 0.279 0.000 2.537 157 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.220 157 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.220 157 G C 1.441 176.335 174.900 -0.009 0.000 1.111 157 G CA 1.931 47.081 45.100 0.083 0.000 0.748 157 G HN 0.848 nan 8.290 nan 0.000 0.564 158 T N -3.469 111.132 114.554 0.078 0.000 3.014 158 T HA 0.226 4.574 4.350 -0.003 0.000 0.250 158 T C 0.656 175.327 174.700 -0.047 0.000 1.060 158 T CA -0.517 61.569 62.100 -0.023 0.000 1.040 158 T CB -0.092 68.730 68.868 -0.077 0.000 0.971 158 T HN 0.116 nan 8.240 nan 0.000 0.497 159 Y N 3.180 123.474 120.300 -0.011 0.000 2.442 159 Y HA 0.285 4.833 4.550 -0.002 0.000 0.330 159 Y C -1.105 174.791 175.900 -0.007 0.000 1.129 159 Y CA -2.201 55.903 58.100 0.005 0.000 1.365 159 Y CB 0.738 39.215 38.460 0.029 0.000 1.233 159 Y HN 0.066 nan 8.280 nan 0.000 0.529 160 P HA -0.102 nan 4.420 nan 0.000 0.225 160 P C -0.220 177.158 177.300 0.131 0.000 1.156 160 P CA 1.095 64.251 63.100 0.094 0.000 0.787 160 P CB 0.656 32.395 31.700 0.065 0.000 0.802 161 K N 0.233 120.736 120.400 0.171 0.000 2.471 161 K HA 0.505 4.823 4.320 -0.003 0.000 0.252 161 K C -1.266 175.399 176.600 0.110 0.000 0.938 161 K CA -0.796 55.579 56.287 0.147 0.000 0.796 161 K CB 1.375 33.965 32.500 0.149 0.000 1.161 161 K HN -0.174 nan 8.250 nan 0.000 0.425 162 I N 1.767 122.367 120.570 0.050 0.000 2.498 162 I HA 0.276 4.445 4.170 -0.003 0.000 0.290 162 I C -0.690 175.392 176.117 -0.059 0.000 1.032 162 I CA -0.245 61.044 61.300 -0.019 0.000 1.073 162 I CB 2.301 40.300 38.000 -0.001 0.000 1.251 162 I HN 0.391 nan 8.210 nan 0.000 0.426 163 S N 6.070 121.737 115.700 -0.056 0.000 2.521 163 S HA 0.657 5.125 4.470 -0.003 0.000 0.295 163 S C -0.745 173.811 174.600 -0.074 0.000 1.098 163 S CA -0.532 57.602 58.200 -0.109 0.000 0.999 163 S CB 1.650 64.792 63.200 -0.096 0.000 1.034 163 S HN 0.254 nan 8.310 nan 0.000 0.483 164 I N 3.150 123.629 120.570 -0.151 0.000 2.355 164 I HA 0.412 4.581 4.170 -0.003 0.000 0.288 164 I C -1.078 175.009 176.117 -0.050 0.000 0.999 164 I CA -0.427 60.850 61.300 -0.038 0.000 1.163 164 I CB 0.365 38.330 38.000 -0.058 0.000 1.316 164 I HN 0.488 nan 8.210 nan 0.000 0.454 165 F N 7.526 127.510 119.950 0.056 0.000 2.420 165 F HA 0.579 5.103 4.527 -0.004 0.000 0.342 165 F C 0.100 175.975 175.800 0.125 0.000 1.113 165 F CA -0.334 57.678 58.000 0.020 0.000 1.059 165 F CB 1.217 40.179 39.000 -0.062 0.000 1.128 165 F HN 0.436 nan 8.300 nan 0.000 0.475 166 Y N 0.222 120.580 120.300 0.097 0.000 2.677 166 Y HA 0.468 5.019 4.550 0.002 0.000 0.334 166 Y C -1.625 174.301 175.900 0.042 0.000 1.196 166 Y CA -1.775 56.349 58.100 0.040 0.000 1.059 166 Y CB 0.765 39.220 38.460 -0.008 0.000 1.315 166 Y HN 0.367 nan 8.280 nan 0.000 0.455 167 N N 2.070 120.803 118.700 0.055 0.000 2.455 167 N HA 0.150 4.889 4.740 -0.003 0.000 0.280 167 N C -1.608 173.972 175.510 0.116 0.000 1.055 167 N CA -0.260 52.787 53.050 -0.005 0.000 0.961 167 N CB 1.413 39.791 38.487 -0.181 0.000 1.121 167 N HN 0.698 nan 8.380 nan 0.000 0.476 168 D N 2.387 122.835 120.400 0.080 0.000 2.329 168 D HA 0.230 4.868 4.640 -0.003 0.000 0.232 168 D C -2.439 173.959 176.300 0.163 0.000 1.088 168 D CA -1.747 52.346 54.000 0.154 0.000 0.835 168 D CB 1.631 42.483 40.800 0.088 0.000 1.078 168 D HN 0.205 nan 8.370 nan 0.000 0.495 169 P HA 0.041 nan 4.420 nan 0.000 0.273 169 P C 1.075 178.433 177.300 0.096 0.000 1.428 169 P CA -0.300 62.879 63.100 0.132 0.000 0.995 169 P CB 1.047 32.804 31.700 0.095 0.000 1.286 170 V N 2.318 122.283 119.914 0.085 0.000 2.427 170 V HA -0.114 4.004 4.120 -0.003 0.000 0.248 170 V C 1.548 177.668 176.094 0.043 0.000 1.051 170 V CA 2.256 64.587 62.300 0.051 0.000 1.048 170 V CB -0.763 31.075 31.823 0.026 0.000 0.666 170 V HN 0.723 nan 8.190 nan 0.000 0.456 171 S N -1.403 114.326 115.700 0.048 0.000 2.843 171 S HA 0.263 4.732 4.470 -0.003 0.000 0.301 171 S C 0.836 175.464 174.600 0.046 0.000 1.206 171 S CA 0.251 58.474 58.200 0.038 0.000 0.875 171 S CB 1.201 64.415 63.200 0.024 0.000 1.248 171 S HN 0.340 nan 8.310 nan 0.000 0.555 172 S N -0.212 115.508 115.700 0.034 0.000 2.527 172 S HA 0.207 4.676 4.470 -0.003 0.000 0.222 172 S C 1.422 176.043 174.600 0.036 0.000 0.985 172 S CA 0.305 58.524 58.200 0.032 0.000 0.921 172 S CB -0.813 62.399 63.200 0.020 0.000 0.772 172 S HN 0.582 nan 8.310 nan 0.000 0.529 173 L N 1.388 122.630 121.223 0.032 0.000 2.253 173 L HA 0.297 4.635 4.340 -0.003 0.000 0.205 173 L C 1.184 178.072 176.870 0.030 0.000 1.078 173 L CA 0.606 55.461 54.840 0.025 0.000 0.805 173 L CB 0.021 42.086 42.059 0.010 0.000 0.963 173 L HN 0.507 nan 8.230 nan 0.000 0.459 174 S N -0.862 114.854 115.700 0.027 0.000 2.618 174 S HA 0.600 5.069 4.470 -0.003 0.000 0.277 174 S C -0.699 173.934 174.600 0.055 0.000 1.138 174 S CA -0.906 57.292 58.200 -0.004 0.000 0.844 174 S CB 1.857 64.991 63.200 -0.111 0.000 1.127 174 S HN 0.106 nan 8.310 nan 0.000 0.474 175 F N -0.127 119.809 119.950 -0.023 0.000 2.697 175 F HA 0.965 5.494 4.527 0.003 0.000 0.386 175 F C -0.388 175.394 175.800 -0.030 0.000 1.154 175 F CA -0.986 57.000 58.000 -0.024 0.000 1.108 175 F CB 0.860 39.842 39.000 -0.031 0.000 1.429 175 F HN 0.677 nan 8.300 nan 0.000 0.509 176 E N 1.331 121.657 120.200 0.209 0.000 2.432 176 E HA 0.402 4.751 4.350 -0.003 0.000 0.272 176 E C -3.042 173.624 176.600 0.111 0.000 0.937 176 E CA -2.759 53.666 56.400 0.042 0.000 0.812 176 E CB 1.344 31.039 29.700 -0.009 0.000 1.377 176 E HN 0.300 nan 8.360 nan 0.000 0.399 177 P HA 0.061 nan 4.420 nan 0.000 0.262 177 P C -0.550 176.698 177.300 -0.086 0.000 1.199 177 P CA 0.178 63.318 63.100 0.066 0.000 0.763 177 P CB 1.076 32.849 31.700 0.123 0.000 0.790 178 S N 1.543 117.053 115.700 -0.317 0.000 2.709 178 S HA 0.557 5.026 4.470 -0.003 0.000 0.302 178 S C -0.700 173.540 174.600 -0.600 0.000 1.127 178 S CA -0.627 57.276 58.200 -0.496 0.000 0.905 178 S CB 2.087 64.826 63.200 -0.768 0.000 1.151 178 S HN 0.523 nan 8.310 nan 0.000 0.510 179 E N 0.779 120.655 120.200 -0.540 0.000 2.383 179 E HA 0.549 4.897 4.350 -0.003 0.000 0.275 179 E C -1.952 174.465 176.600 -0.306 0.000 0.918 179 E CA -0.688 55.295 56.400 -0.696 0.000 0.764 179 E CB 1.527 30.669 29.700 -0.930 0.000 1.252 179 E HN 0.648 nan 8.360 nan 0.000 0.449 180 K N 1.907 122.147 120.400 -0.266 0.000 2.562 180 K HA 0.561 4.880 4.320 -0.003 0.000 0.267 180 K C -3.092 173.356 176.600 -0.254 0.000 0.938 180 K CA -1.677 54.505 56.287 -0.175 0.000 0.840 180 K CB 2.431 34.895 32.500 -0.058 0.000 1.390 180 K HN 0.162 nan 8.250 nan 0.000 0.428 181 P HA 0.393 nan 4.420 nan 0.000 0.287 181 P C -0.767 176.154 177.300 -0.632 0.000 1.270 181 P CA -0.698 62.157 63.100 -0.409 0.000 0.844 181 P CB 0.922 32.389 31.700 -0.389 0.000 1.068 182 I N 2.739 123.014 120.570 -0.492 0.000 2.382 182 I HA 0.299 4.467 4.170 -0.003 0.000 0.286 182 I C -0.206 175.747 176.117 -0.272 0.000 1.002 182 I CA -0.729 60.325 61.300 -0.410 0.000 1.135 182 I CB 0.488 38.414 38.000 -0.124 0.000 1.288 182 I HN 0.182 nan 8.210 nan 0.000 0.448 183 F N 5.297 125.278 119.950 0.052 0.000 2.410 183 F HA 0.284 4.809 4.527 -0.002 0.000 0.348 183 F C 1.009 176.874 175.800 0.108 0.000 1.106 183 F CA -0.977 57.069 58.000 0.076 0.000 1.163 183 F CB 0.173 39.228 39.000 0.093 0.000 1.129 183 F HN 0.491 nan 8.300 nan 0.000 0.516 184 N N 1.532 120.263 118.700 0.052 0.000 2.327 184 N HA 0.356 5.094 4.740 -0.003 0.000 0.257 184 N C 0.864 176.265 175.510 -0.182 0.000 1.281 184 N CA -0.032 52.739 53.050 -0.465 0.000 0.942 184 N CB 0.060 38.245 38.487 -0.502 0.000 1.199 184 N HN 0.567 nan 8.380 nan 0.000 0.532 185 A N -0.285 122.369 122.820 -0.276 0.000 1.877 185 A HA -0.228 4.090 4.320 -0.003 0.000 0.216 185 A C 2.021 179.560 177.584 -0.074 0.000 1.186 185 A CA 1.940 53.942 52.037 -0.058 0.000 0.620 185 A CB -1.038 17.945 19.000 -0.029 0.000 0.822 185 A HN 0.834 nan 8.150 nan 0.000 0.443 186 K N -0.872 119.469 120.400 -0.099 0.000 2.015 186 K HA -0.213 4.106 4.320 -0.003 0.000 0.216 186 K C 1.994 178.535 176.600 -0.099 0.000 1.052 186 K CA 2.255 58.488 56.287 -0.091 0.000 0.937 186 K CB -0.522 31.933 32.500 -0.075 0.000 0.719 186 K HN 0.471 nan 8.250 nan 0.000 0.446 187 T N 1.484 116.000 114.554 -0.063 0.000 2.788 187 T HA -0.095 4.253 4.350 -0.003 0.000 0.268 187 T C 1.916 176.563 174.700 -0.087 0.000 1.044 187 T CA 1.493 63.552 62.100 -0.068 0.000 1.139 187 T CB -0.174 68.682 68.868 -0.019 0.000 0.867 187 T HN 0.214 nan 8.240 nan 0.000 0.454 188 I N 0.886 121.452 120.570 -0.006 0.000 2.142 188 I HA -0.170 3.998 4.170 -0.003 0.000 0.240 188 I C 2.775 178.653 176.117 -0.397 0.000 1.078 188 I CA 1.416 62.738 61.300 0.037 0.000 1.343 188 I CB -0.399 37.742 38.000 0.234 0.000 1.046 188 I HN 0.274 nan 8.210 nan 0.000 0.405 189 E N 0.565 120.416 120.200 -0.581 0.000 2.048 189 E HA -0.319 4.030 4.350 -0.003 0.000 0.202 189 E C 2.045 178.230 176.600 -0.691 0.000 1.021 189 E CA 1.685 57.503 56.400 -0.970 0.000 0.825 189 E CB -0.102 29.344 29.700 -0.424 0.000 0.756 189 E HN 0.536 nan 8.360 nan 0.000 0.454 190 Q N 0.522 120.133 119.800 -0.315 0.000 2.444 190 Q HA 0.006 4.345 4.340 -0.003 0.000 0.206 190 Q C 0.199 176.144 176.000 -0.091 0.000 0.948 190 Q CA -0.049 55.661 55.803 -0.154 0.000 0.946 190 Q CB 0.337 29.013 28.738 -0.104 0.000 1.027 190 Q HN 0.126 nan 8.270 nan 0.000 0.513 191 S N 0.341 115.985 115.700 -0.092 0.000 2.560 191 S HA 0.053 4.521 4.470 -0.003 0.000 0.284 191 S C -1.852 172.781 174.600 0.055 0.000 1.327 191 S CA -1.175 57.014 58.200 -0.017 0.000 1.055 191 S CB 0.616 63.821 63.200 0.008 0.000 0.868 191 S HN -0.066 nan 8.310 nan 0.000 0.506 192 P HA -0.107 nan 4.420 nan 0.000 0.217 192 P C 0.720 178.047 177.300 0.045 0.000 1.162 192 P CA 1.416 64.530 63.100 0.023 0.000 0.901 192 P CB -0.097 31.601 31.700 -0.003 0.000 0.793 193 S N -2.480 113.250 115.700 0.049 0.000 2.588 193 S HA 0.192 4.661 4.470 -0.003 0.000 0.245 193 S C 0.851 175.508 174.600 0.096 0.000 1.021 193 S CA -0.578 57.634 58.200 0.020 0.000 1.006 193 S CB -0.920 62.248 63.200 -0.053 0.000 0.830 193 S HN 0.039 nan 8.310 nan 0.000 0.468 194 F N 2.746 122.727 119.950 0.051 0.000 2.269 194 F HA 0.092 4.618 4.527 -0.003 0.000 0.301 194 F C 1.842 177.753 175.800 0.186 0.000 1.082 194 F CA 0.915 59.015 58.000 0.166 0.000 1.360 194 F CB -0.193 38.884 39.000 0.129 0.000 1.041 194 F HN 0.352 nan 8.300 nan 0.000 0.512 195 G N 0.299 109.178 108.800 0.130 0.000 3.496 195 G HA2 0.021 3.979 3.960 -0.003 0.000 0.273 195 G HA3 0.021 3.979 3.960 -0.003 0.000 0.273 195 G C 1.206 176.058 174.900 -0.080 0.000 1.279 195 G CA -0.256 44.854 45.100 0.018 0.000 1.041 195 G HN 0.252 nan 8.290 nan 0.000 0.539 196 K N -0.304 119.980 120.400 -0.194 0.000 2.352 196 K HA 0.178 4.497 4.320 -0.003 0.000 0.194 196 K C -0.459 175.829 176.600 -0.519 0.000 1.038 196 K CA 0.156 56.203 56.287 -0.399 0.000 1.023 196 K CB 0.428 32.573 32.500 -0.592 0.000 0.840 196 K HN 0.318 nan 8.250 nan 0.000 0.519 197 F N 1.459 121.330 119.950 -0.132 0.000 2.443 197 F HA 0.214 4.739 4.527 -0.003 0.000 0.335 197 F C 0.789 176.498 175.800 -0.152 0.000 1.104 197 F CA -0.945 56.978 58.000 -0.128 0.000 1.013 197 F CB 1.019 39.945 39.000 -0.124 0.000 1.136 197 F HN -0.110 nan 8.300 nan 0.000 0.470 198 E N 4.402 124.649 120.200 0.079 0.000 1.775 198 E HA 0.357 4.706 4.350 -0.003 0.000 0.266 198 E C -0.370 176.232 176.600 0.003 0.000 1.191 198 E CA -0.144 56.268 56.400 0.020 0.000 1.048 198 E CB -0.851 28.857 29.700 0.014 0.000 1.081 198 E HN 0.602 nan 8.360 nan 0.000 0.434 199 I N 1.664 122.209 120.570 -0.042 0.000 2.342 199 I HA 0.308 4.477 4.170 -0.003 0.000 0.291 199 I C 1.026 177.134 176.117 -0.016 0.000 1.010 199 I CA -0.108 61.151 61.300 -0.068 0.000 1.308 199 I CB 1.685 39.583 38.000 -0.170 0.000 1.400 199 I HN 0.565 nan 8.210 nan 0.000 0.488 200 D N 3.406 123.800 120.400 -0.011 0.000 2.363 200 D HA 0.036 4.674 4.640 -0.003 0.000 0.263 200 D C 1.282 177.601 176.300 0.032 0.000 1.258 200 D CA 0.187 54.191 54.000 0.007 0.000 0.907 200 D CB 0.765 41.563 40.800 -0.003 0.000 1.107 200 D HN 0.793 nan 8.370 nan 0.000 0.495 201 T N 0.940 115.522 114.554 0.046 0.000 3.077 201 T HA -0.097 4.251 4.350 -0.003 0.000 0.269 201 T C 1.020 175.755 174.700 0.059 0.000 1.146 201 T CA 1.604 63.747 62.100 0.072 0.000 1.091 201 T CB -0.527 68.383 68.868 0.069 0.000 0.892 201 T HN 0.726 nan 8.240 nan 0.000 0.533 202 D N 2.112 122.536 120.400 0.040 0.000 1.851 202 D HA 0.224 4.863 4.640 -0.003 0.000 0.309 202 D C 0.872 177.192 176.300 0.034 0.000 1.070 202 D CA 0.302 54.321 54.000 0.031 0.000 0.876 202 D CB -0.925 39.886 40.800 0.019 0.000 1.147 202 D HN 0.223 nan 8.370 nan 0.000 0.392 203 A N -0.414 122.420 122.820 0.024 0.000 2.526 203 A HA 0.344 4.662 4.320 -0.003 0.000 0.287 203 A C 0.873 178.476 177.584 0.032 0.000 1.232 203 A CA 0.570 52.622 52.037 0.024 0.000 0.900 203 A CB -2.174 16.834 19.000 0.014 0.000 1.077 203 A HN 0.808 nan 8.150 nan 0.000 0.535 204 N N 1.905 120.631 118.700 0.044 0.000 1.874 204 N HA 0.014 4.753 4.740 -0.003 0.000 0.333 204 N C 0.925 176.472 175.510 0.061 0.000 1.214 204 N CA 0.941 54.026 53.050 0.059 0.000 0.856 204 N CB -0.593 37.930 38.487 0.060 0.000 1.109 204 N HN 0.754 nan 8.380 nan 0.000 0.525 205 V N 2.791 122.747 119.914 0.071 0.000 2.446 205 V HA -0.041 4.077 4.120 -0.003 0.000 0.244 205 V C -0.389 175.758 176.094 0.088 0.000 1.039 205 V CA 1.730 64.061 62.300 0.052 0.000 1.045 205 V CB -0.063 31.774 31.823 0.024 0.000 0.681 205 V HN 0.627 nan 8.190 nan 0.000 0.459 206 P HA -0.190 nan 4.420 nan 0.000 0.217 206 P C 1.693 179.107 177.300 0.190 0.000 1.148 206 P CA 1.469 64.663 63.100 0.157 0.000 0.828 206 P CB -0.074 31.672 31.700 0.076 0.000 0.783 207 R N 0.042 120.638 120.500 0.160 0.000 2.062 207 R HA -0.146 4.192 4.340 -0.003 0.000 0.231 207 R C 1.553 177.995 176.300 0.236 0.000 1.136 207 R CA 2.029 58.257 56.100 0.214 0.000 0.948 207 R CB -0.706 29.681 30.300 0.145 0.000 0.845 207 R HN 0.049 nan 8.270 nan 0.000 0.430 208 D N 0.686 121.171 120.400 0.140 0.000 2.097 208 D HA -0.163 4.475 4.640 -0.003 0.000 0.195 208 D C 1.799 178.175 176.300 0.126 0.000 0.989 208 D CA 0.831 54.891 54.000 0.100 0.000 0.827 208 D CB -0.277 40.542 40.800 0.031 0.000 0.966 208 D HN 0.138 nan 8.370 nan 0.000 0.456 209 L N 0.121 121.415 121.223 0.118 0.000 2.127 209 L HA -0.114 4.224 4.340 -0.003 0.000 0.211 209 L C 1.948 179.003 176.870 0.309 0.000 1.089 209 L CA 1.312 56.242 54.840 0.149 0.000 0.757 209 L CB -0.657 41.418 42.059 0.027 0.000 0.899 209 L HN 0.034 nan 8.230 nan 0.000 0.434 210 F N 0.500 120.566 119.950 0.193 0.000 2.084 210 F HA -0.145 4.380 4.527 -0.003 0.000 0.296 210 F C 2.241 178.126 175.800 0.142 0.000 1.111 210 F CA 1.877 59.989 58.000 0.186 0.000 1.224 210 F CB -0.509 38.581 39.000 0.151 0.000 0.991 210 F HN 0.183 nan 8.300 nan 0.000 0.471 211 E N -1.310 118.650 120.200 -0.399 0.000 2.274 211 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 211 E C 1.815 178.294 176.600 -0.201 0.000 0.996 211 E CA 1.096 57.178 56.400 -0.530 0.000 0.840 211 E CB -0.418 29.161 29.700 -0.202 0.000 0.772 211 E HN 0.655 nan 8.360 nan 0.000 0.491 212 Y N 1.133 121.356 120.300 -0.129 0.000 2.243 212 Y HA -0.112 4.437 4.550 -0.002 0.000 0.293 212 Y C 2.262 178.151 175.900 -0.019 0.000 1.124 212 Y CA 1.471 59.559 58.100 -0.021 0.000 1.159 212 Y CB -0.089 38.383 38.460 0.020 0.000 1.008 212 Y HN -0.137 nan 8.280 nan 0.000 0.527 213 T N 1.315 115.886 114.554 0.028 0.000 2.951 213 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 213 T C 1.731 176.325 174.700 -0.176 0.000 1.073 213 T CA 1.191 63.273 62.100 -0.031 0.000 1.134 213 T CB -0.420 68.553 68.868 0.174 0.000 0.884 213 T HN 0.253 nan 8.240 nan 0.000 0.479 214 L N 1.510 122.570 121.223 -0.271 0.000 2.027 214 L HA 0.121 4.459 4.340 -0.003 0.000 0.206 214 L C 2.553 179.251 176.870 -0.286 0.000 1.074 214 L CA 1.768 56.421 54.840 -0.311 0.000 0.745 214 L CB -1.062 40.691 42.059 -0.510 0.000 0.898 214 L HN 0.204 nan 8.230 nan 0.000 0.433 215 A N -0.637 121.989 122.820 -0.324 0.000 1.841 215 A HA -0.221 4.098 4.320 -0.003 0.000 0.214 215 A C 2.194 179.582 177.584 -0.326 0.000 1.195 215 A CA 1.857 53.664 52.037 -0.383 0.000 0.611 215 A CB -0.995 17.686 19.000 -0.531 0.000 0.835 215 A HN 0.626 nan 8.150 nan 0.000 0.443 216 N N -0.679 117.839 118.700 -0.304 0.000 2.036 216 N HA -0.196 4.542 4.740 -0.003 0.000 0.195 216 N C 1.820 177.218 175.510 -0.186 0.000 1.037 216 N CA 1.633 54.546 53.050 -0.229 0.000 0.855 216 N CB -0.149 38.122 38.487 -0.360 0.000 1.033 216 N HN 0.431 nan 8.380 nan 0.000 0.423 217 Q N 0.251 119.932 119.800 -0.199 0.000 2.297 217 Q HA 0.029 4.368 4.340 -0.003 0.000 0.204 217 Q C 1.916 177.773 176.000 -0.238 0.000 0.962 217 Q CA 0.489 56.169 55.803 -0.206 0.000 0.879 217 Q CB -0.041 28.572 28.738 -0.208 0.000 0.947 217 Q HN 0.531 nan 8.270 nan 0.000 0.462 218 M N -0.063 119.404 119.600 -0.221 0.000 2.099 218 M HA -0.155 4.323 4.480 -0.003 0.000 0.262 218 M C 2.212 178.392 176.300 -0.201 0.000 1.067 218 M CA 1.114 56.290 55.300 -0.207 0.000 1.124 218 M CB -0.297 32.184 32.600 -0.197 0.000 1.353 218 M HN 0.216 nan 8.290 nan 0.000 0.410 219 L N -0.133 120.976 121.223 -0.189 0.000 2.012 219 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 219 L C 2.254 179.034 176.870 -0.150 0.000 1.073 219 L CA 1.632 56.383 54.840 -0.149 0.000 0.748 219 L CB -0.528 41.475 42.059 -0.093 0.000 0.891 219 L HN 0.253 nan 8.230 nan 0.000 0.431 220 T N 0.023 114.475 114.554 -0.169 0.000 2.699 220 T HA -0.236 4.112 4.350 -0.003 0.000 0.268 220 T C 1.828 176.355 174.700 -0.287 0.000 1.036 220 T CA 1.438 63.426 62.100 -0.187 0.000 1.147 220 T CB -0.434 68.321 68.868 -0.188 0.000 0.862 220 T HN 0.603 nan 8.240 nan 0.000 0.446 221 A N 1.291 123.867 122.820 -0.408 0.000 1.854 221 A HA 0.015 4.333 4.320 -0.003 0.000 0.214 221 A C 2.367 179.802 177.584 -0.247 0.000 1.192 221 A CA 1.379 53.038 52.037 -0.630 0.000 0.611 221 A CB -0.645 17.987 19.000 -0.614 0.000 0.832 221 A HN 0.433 nan 8.150 nan 0.000 0.442 222 M N -0.334 119.178 119.600 -0.147 0.000 2.080 222 M HA -0.205 4.273 4.480 -0.003 0.000 0.260 222 M C 2.538 178.832 176.300 -0.009 0.000 1.068 222 M CA 1.656 56.925 55.300 -0.051 0.000 1.109 222 M CB -0.579 31.976 32.600 -0.076 0.000 1.342 222 M HN 0.487 nan 8.290 nan 0.000 0.405 223 A N -0.124 122.661 122.820 -0.059 0.000 1.978 223 A HA -0.204 4.115 4.320 -0.003 0.000 0.220 223 A C 2.015 179.634 177.584 0.059 0.000 1.170 223 A CA 1.575 53.599 52.037 -0.022 0.000 0.636 223 A CB -0.611 18.354 19.000 -0.057 0.000 0.810 223 A HN 0.608 nan 8.150 nan 0.000 0.448 224 Q N -1.133 118.683 119.800 0.027 0.000 2.163 224 Q HA -0.023 4.316 4.340 -0.003 0.000 0.198 224 Q C 2.288 178.362 176.000 0.123 0.000 0.954 224 Q CA 0.866 56.720 55.803 0.084 0.000 0.851 224 Q CB -0.320 28.477 28.738 0.099 0.000 0.928 224 Q HN 0.667 nan 8.270 nan 0.000 0.459 225 G N 0.332 109.211 108.800 0.132 0.000 2.421 225 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.216 225 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.216 225 G C 1.155 176.084 174.900 0.049 0.000 1.171 225 G CA 0.767 45.922 45.100 0.091 0.000 0.775 225 G HN 0.294 nan 8.290 nan 0.000 0.543 226 Y N 1.984 122.264 120.300 -0.034 0.000 1.993 226 Y HA -0.232 4.317 4.550 -0.002 0.000 0.267 226 Y C 3.074 178.951 175.900 -0.038 0.000 1.155 226 Y CA 2.219 60.296 58.100 -0.037 0.000 1.105 226 Y CB -0.733 37.711 38.460 -0.027 0.000 0.960 226 Y HN 0.262 nan 8.280 nan 0.000 0.486 227 A N 0.195 123.090 122.820 0.125 0.000 1.927 227 A HA -0.264 4.054 4.320 -0.003 0.000 0.220 227 A C 2.392 179.947 177.584 -0.048 0.000 1.185 227 A CA 2.567 54.621 52.037 0.029 0.000 0.639 227 A CB -1.642 17.412 19.000 0.089 0.000 0.820 227 A HN 0.699 nan 8.150 nan 0.000 0.451 228 A N -0.978 121.816 122.820 -0.044 0.000 1.969 228 A HA -0.120 4.199 4.320 -0.003 0.000 0.218 228 A C 2.049 179.515 177.584 -0.196 0.000 1.169 228 A CA 1.660 53.646 52.037 -0.084 0.000 0.635 228 A CB -0.403 18.535 19.000 -0.103 0.000 0.810 228 A HN 0.687 nan 8.150 nan 0.000 0.445 229 E N -0.222 119.832 120.200 -0.243 0.000 2.028 229 E HA -0.133 4.216 4.350 -0.003 0.000 0.190 229 E C 1.836 178.296 176.600 -0.233 0.000 0.984 229 E CA 1.017 57.248 56.400 -0.281 0.000 0.800 229 E CB -0.126 29.410 29.700 -0.272 0.000 0.758 229 E HN 0.423 nan 8.360 nan 0.000 0.448 230 I N 1.302 121.699 120.570 -0.288 0.000 2.194 230 I HA -0.250 3.919 4.170 -0.003 0.000 0.246 230 I C 2.395 178.434 176.117 -0.131 0.000 1.093 230 I CA 1.253 62.407 61.300 -0.242 0.000 1.355 230 I CB -1.291 36.517 38.000 -0.319 0.000 1.046 230 I HN 0.059 nan 8.210 nan 0.000 0.413 231 S N 0.232 115.874 115.700 -0.098 0.000 2.453 231 S HA 0.054 4.522 4.470 -0.003 0.000 0.231 231 S C 2.075 176.663 174.600 -0.019 0.000 1.005 231 S CA 0.913 59.090 58.200 -0.039 0.000 0.949 231 S CB 0.026 63.222 63.200 -0.007 0.000 0.774 231 S HN 0.548 nan 8.310 nan 0.000 0.510 232 A N 1.710 124.504 122.820 -0.043 0.000 1.878 232 A HA 0.071 4.389 4.320 -0.003 0.000 0.213 232 A C 1.961 179.529 177.584 -0.027 0.000 1.192 232 A CA 1.006 53.036 52.037 -0.012 0.000 0.619 232 A CB -0.477 18.492 19.000 -0.051 0.000 0.837 232 A HN 0.429 nan 8.150 nan 0.000 0.446 233 R N -0.211 120.252 120.500 -0.062 0.000 2.091 233 R HA -0.167 4.171 4.340 -0.003 0.000 0.238 233 R C 2.388 178.670 176.300 -0.031 0.000 1.136 233 R CA 1.760 57.831 56.100 -0.048 0.000 0.959 233 R CB -0.343 29.915 30.300 -0.069 0.000 0.856 233 R HN 0.506 nan 8.270 nan 0.000 0.437 234 R N 0.417 120.896 120.500 -0.035 0.000 2.088 234 R HA -0.207 4.132 4.340 -0.003 0.000 0.232 234 R C 2.070 178.365 176.300 -0.008 0.000 1.136 234 R CA 2.232 58.319 56.100 -0.021 0.000 0.926 234 R CB -0.640 29.647 30.300 -0.022 0.000 0.837 234 R HN 0.294 nan 8.270 nan 0.000 0.429 235 N N 0.117 118.816 118.700 -0.001 0.000 2.192 235 N HA -0.165 4.573 4.740 -0.003 0.000 0.188 235 N C 1.444 176.960 175.510 0.010 0.000 1.013 235 N CA 1.786 54.841 53.050 0.009 0.000 0.863 235 N CB -0.138 38.361 38.487 0.020 0.000 0.990 235 N HN 0.371 nan 8.380 nan 0.000 0.430 236 A N 0.187 123.012 122.820 0.008 0.000 1.841 236 A HA -0.075 4.244 4.320 -0.003 0.000 0.214 236 A C 2.128 179.716 177.584 0.005 0.000 1.195 236 A CA 1.672 53.715 52.037 0.010 0.000 0.611 236 A CB -0.645 18.360 19.000 0.009 0.000 0.835 236 A HN 0.296 nan 8.150 nan 0.000 0.443 237 M N 0.087 119.686 119.600 -0.000 0.000 2.144 237 M HA -0.162 4.317 4.480 -0.003 0.000 0.260 237 M C 1.581 177.881 176.300 -0.000 0.000 1.067 237 M CA 1.879 57.178 55.300 -0.002 0.000 1.095 237 M CB -1.205 31.391 32.600 -0.007 0.000 1.365 237 M HN 0.641 nan 8.290 nan 0.000 0.406 238 D N -0.617 119.784 120.400 0.001 0.000 2.144 238 D HA -0.169 4.470 4.640 -0.003 0.000 0.199 238 D C 1.517 177.819 176.300 0.004 0.000 0.984 238 D CA 1.360 55.362 54.000 0.002 0.000 0.834 238 D CB 0.074 40.876 40.800 0.003 0.000 0.955 238 D HN 0.311 nan 8.370 nan 0.000 0.465 239 N N -0.150 118.554 118.700 0.006 0.000 2.290 239 N HA 0.068 4.806 4.740 -0.003 0.000 0.179 239 N C 1.589 177.105 175.510 0.009 0.000 1.016 239 N CA 1.059 54.114 53.050 0.008 0.000 0.871 239 N CB -0.580 37.913 38.487 0.010 0.000 0.987 239 N HN 0.245 nan 8.380 nan 0.000 0.431 240 A N 0.626 123.450 122.820 0.007 0.000 1.873 240 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 240 A C 2.440 180.027 177.584 0.004 0.000 1.193 240 A CA 2.048 54.089 52.037 0.006 0.000 0.629 240 A CB -1.034 17.968 19.000 0.003 0.000 0.826 240 A HN 0.257 nan 8.150 nan 0.000 0.447 241 S N -0.917 114.784 115.700 0.002 0.000 2.400 241 S HA -0.155 4.313 4.470 -0.003 0.000 0.232 241 S C 2.005 176.607 174.600 0.004 0.000 1.025 241 S CA 1.753 59.953 58.200 0.001 0.000 0.993 241 S CB -0.216 62.984 63.200 -0.001 0.000 0.808 241 S HN 0.612 nan 8.310 nan 0.000 0.478 242 K N 1.077 121.481 120.400 0.006 0.000 2.025 242 K HA -0.008 4.311 4.320 -0.003 0.000 0.207 242 K C 1.821 178.429 176.600 0.013 0.000 1.049 242 K CA 1.230 57.522 56.287 0.009 0.000 0.933 242 K CB -0.026 32.479 32.500 0.009 0.000 0.714 242 K HN 0.197 nan 8.250 nan 0.000 0.438 243 N N 0.543 119.252 118.700 0.014 0.000 2.171 243 N HA -0.109 4.629 4.740 -0.003 0.000 0.184 243 N C 1.683 177.207 175.510 0.023 0.000 1.021 243 N CA 1.258 54.320 53.050 0.020 0.000 0.854 243 N CB -0.406 38.093 38.487 0.020 0.000 0.994 243 N HN 0.193 nan 8.380 nan 0.000 0.426 244 A N 0.855 123.684 122.820 0.014 0.000 1.917 244 A HA -0.077 4.242 4.320 -0.003 0.000 0.219 244 A C 2.373 179.965 177.584 0.013 0.000 1.182 244 A CA 2.108 54.150 52.037 0.008 0.000 0.633 244 A CB -1.257 17.741 19.000 -0.004 0.000 0.819 244 A HN 0.375 nan 8.150 nan 0.000 0.448 245 G N -0.904 107.904 108.800 0.012 0.000 2.422 245 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.218 245 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.218 245 G C 1.146 176.062 174.900 0.026 0.000 1.140 245 G CA 1.126 46.235 45.100 0.014 0.000 0.775 245 G HN 0.448 nan 8.290 nan 0.000 0.545 246 D N 0.045 120.464 120.400 0.030 0.000 2.183 246 D HA 0.015 4.654 4.640 -0.003 0.000 0.203 246 D C 2.482 178.818 176.300 0.060 0.000 0.969 246 D CA 0.385 54.407 54.000 0.037 0.000 0.842 246 D CB -0.147 40.671 40.800 0.029 0.000 0.957 246 D HN 0.215 nan 8.370 nan 0.000 0.484 247 M N 0.043 119.690 119.600 0.078 0.000 2.117 247 M HA -0.105 4.373 4.480 -0.003 0.000 0.262 247 M C 2.149 178.566 176.300 0.195 0.000 1.065 247 M CA 0.878 56.267 55.300 0.148 0.000 1.114 247 M CB -0.082 32.606 32.600 0.146 0.000 1.361 247 M HN -0.000 nan 8.290 nan 0.000 0.408 248 I N 0.551 121.185 120.570 0.107 0.000 2.194 248 I HA -0.386 3.783 4.170 -0.003 0.000 0.246 248 I C 2.031 178.211 176.117 0.105 0.000 1.093 248 I CA 1.160 62.514 61.300 0.089 0.000 1.355 248 I CB -0.539 37.477 38.000 0.027 0.000 1.046 248 I HN 0.374 nan 8.210 nan 0.000 0.413 249 N N 0.704 119.451 118.700 0.077 0.000 2.084 249 N HA -0.168 4.571 4.740 -0.003 0.000 0.190 249 N C 1.922 177.472 175.510 0.067 0.000 1.030 249 N CA 1.301 54.387 53.050 0.060 0.000 0.849 249 N CB -0.343 38.167 38.487 0.039 0.000 1.012 249 N HN 0.361 nan 8.380 nan 0.000 0.423 250 R N -0.387 120.153 120.500 0.067 0.000 2.115 250 R HA -0.074 4.264 4.340 -0.003 0.000 0.230 250 R C 1.799 178.086 176.300 -0.022 0.000 1.111 250 R CA 0.869 56.974 56.100 0.008 0.000 0.976 250 R CB -0.216 30.066 30.300 -0.030 0.000 0.870 250 R HN 0.359 nan 8.270 nan 0.000 0.445 251 Y N 0.015 120.332 120.300 0.029 0.000 2.286 251 Y HA -0.066 4.481 4.550 -0.004 0.000 0.293 251 Y C 2.680 178.623 175.900 0.072 0.000 1.124 251 Y CA 1.143 59.270 58.100 0.045 0.000 1.178 251 Y CB 0.005 38.483 38.460 0.030 0.000 1.010 251 Y HN -0.040 nan 8.280 nan 0.000 0.536 252 S N 0.259 116.078 115.700 0.198 0.000 2.359 252 S HA -0.207 4.261 4.470 -0.003 0.000 0.224 252 S C 2.063 176.758 174.600 0.159 0.000 1.035 252 S CA 1.542 59.830 58.200 0.147 0.000 1.018 252 S CB -0.539 62.706 63.200 0.075 0.000 0.876 252 S HN 0.342 nan 8.310 nan 0.000 0.448 253 I N 1.153 121.781 120.570 0.097 0.000 2.163 253 I HA -0.226 3.942 4.170 -0.003 0.000 0.243 253 I C 2.322 178.474 176.117 0.058 0.000 1.085 253 I CA 1.184 62.521 61.300 0.062 0.000 1.347 253 I CB -0.305 37.710 38.000 0.025 0.000 1.044 253 I HN 0.276 nan 8.210 nan 0.000 0.408 254 L N -0.388 120.858 121.223 0.038 0.000 2.042 254 L HA -0.303 4.036 4.340 -0.003 0.000 0.210 254 L C 2.686 179.604 176.870 0.080 0.000 1.076 254 L CA 1.618 56.468 54.840 0.016 0.000 0.749 254 L CB -0.428 41.594 42.059 -0.062 0.000 0.893 254 L HN 0.253 nan 8.230 nan 0.000 0.432 255 Y N 1.083 121.407 120.300 0.039 0.000 2.070 255 Y HA -0.345 4.204 4.550 -0.003 0.000 0.280 255 Y C 2.517 178.433 175.900 0.026 0.000 1.148 255 Y CA 2.254 60.383 58.100 0.047 0.000 1.125 255 Y CB -0.354 38.142 38.460 0.061 0.000 0.975 255 Y HN 0.288 nan 8.280 nan 0.000 0.492 256 N N 0.357 119.140 118.700 0.139 0.000 2.104 256 N HA -0.180 4.559 4.740 -0.003 0.000 0.190 256 N C 1.964 177.446 175.510 -0.047 0.000 1.024 256 N CA 1.540 54.616 53.050 0.043 0.000 0.853 256 N CB -0.423 38.125 38.487 0.102 0.000 1.008 256 N HN 0.430 nan 8.380 nan 0.000 0.424 257 R N 0.078 120.559 120.500 -0.031 0.000 2.080 257 R HA -0.064 4.275 4.340 -0.003 0.000 0.236 257 R C 1.975 178.224 176.300 -0.085 0.000 1.137 257 R CA 1.814 57.886 56.100 -0.046 0.000 0.943 257 R CB -0.568 29.713 30.300 -0.032 0.000 0.846 257 R HN 0.280 nan 8.270 nan 0.000 0.431 258 T N 0.439 114.919 114.554 -0.122 0.000 2.867 258 T HA -0.115 4.234 4.350 -0.003 0.000 0.268 258 T C 1.729 176.299 174.700 -0.216 0.000 1.057 258 T CA 1.000 63.011 62.100 -0.150 0.000 1.136 258 T CB -0.149 68.636 68.868 -0.138 0.000 0.874 258 T HN 0.306 nan 8.240 nan 0.000 0.466 259 R N 1.199 121.495 120.500 -0.341 0.000 2.070 259 R HA -0.123 4.216 4.340 -0.003 0.000 0.232 259 R C 2.461 178.673 176.300 -0.146 0.000 1.138 259 R CA 1.604 57.521 56.100 -0.305 0.000 0.936 259 R CB -0.253 29.829 30.300 -0.363 0.000 0.839 259 R HN 0.432 nan 8.270 nan 0.000 0.429 260 Q N -0.384 119.351 119.800 -0.107 0.000 2.135 260 Q HA -0.160 4.178 4.340 -0.003 0.000 0.204 260 Q C 2.081 178.048 176.000 -0.054 0.000 0.981 260 Q CA 1.772 57.539 55.803 -0.060 0.000 0.856 260 Q CB -0.125 28.588 28.738 -0.041 0.000 0.902 260 Q HN 0.496 nan 8.270 nan 0.000 0.425 261 A N 0.009 122.791 122.820 -0.064 0.000 1.969 261 A HA -0.096 4.223 4.320 -0.003 0.000 0.218 261 A C 2.241 179.796 177.584 -0.047 0.000 1.169 261 A CA 0.984 52.991 52.037 -0.050 0.000 0.635 261 A CB -0.348 18.621 19.000 -0.051 0.000 0.810 261 A HN 0.211 nan 8.150 nan 0.000 0.445 262 V N 0.065 119.942 119.914 -0.061 0.000 2.453 262 V HA -0.214 3.905 4.120 -0.003 0.000 0.247 262 V C 2.368 178.440 176.094 -0.037 0.000 1.048 262 V CA 1.831 64.101 62.300 -0.051 0.000 1.049 262 V CB -0.562 31.221 31.823 -0.066 0.000 0.672 262 V HN 0.574 nan 8.190 nan 0.000 0.457 263 I N -0.190 120.357 120.570 -0.038 0.000 2.202 263 I HA -0.221 3.947 4.170 -0.003 0.000 0.242 263 I C 2.550 178.655 176.117 -0.020 0.000 1.091 263 I CA 1.826 63.110 61.300 -0.026 0.000 1.368 263 I CB -0.745 37.241 38.000 -0.024 0.000 1.058 263 I HN 0.275 nan 8.210 nan 0.000 0.410 264 T N 0.956 115.497 114.554 -0.022 0.000 2.684 264 T HA -0.159 4.190 4.350 -0.003 0.000 0.267 264 T C 1.713 176.403 174.700 -0.016 0.000 1.036 264 T CA 1.689 63.779 62.100 -0.018 0.000 1.148 264 T CB -0.358 68.499 68.868 -0.019 0.000 0.863 264 T HN 0.291 nan 8.240 nan 0.000 0.436 265 N N 1.027 119.716 118.700 -0.018 0.000 2.244 265 N HA -0.052 4.687 4.740 -0.003 0.000 0.183 265 N C 1.878 177.380 175.510 -0.013 0.000 1.016 265 N CA 0.893 53.934 53.050 -0.016 0.000 0.866 265 N CB -0.265 38.212 38.487 -0.018 0.000 0.980 265 N HN 0.565 nan 8.380 nan 0.000 0.430 266 E N 0.098 120.289 120.200 -0.014 0.000 2.106 266 E HA -0.089 4.260 4.350 -0.003 0.000 0.192 266 E C 1.647 178.242 176.600 -0.008 0.000 0.984 266 E CA 0.361 56.755 56.400 -0.010 0.000 0.806 266 E CB -0.019 29.675 29.700 -0.011 0.000 0.750 266 E HN 0.081 nan 8.360 nan 0.000 0.458 267 L N 0.460 121.677 121.223 -0.009 0.000 2.141 267 L HA -0.121 4.217 4.340 -0.003 0.000 0.209 267 L C 2.105 178.971 176.870 -0.007 0.000 1.094 267 L CA 1.203 56.039 54.840 -0.007 0.000 0.763 267 L CB -0.231 41.824 42.059 -0.008 0.000 0.908 267 L HN -0.033 nan 8.230 nan 0.000 0.437 268 V N -0.426 119.483 119.914 -0.008 0.000 2.270 268 V HA -0.285 3.834 4.120 -0.003 0.000 0.245 268 V C 2.257 178.347 176.094 -0.006 0.000 1.043 268 V CA 1.892 64.188 62.300 -0.007 0.000 1.014 268 V CB -0.628 31.191 31.823 -0.008 0.000 0.645 268 V HN 0.383 nan 8.190 nan 0.000 0.447 269 D N -0.046 120.350 120.400 -0.006 0.000 2.149 269 D HA -0.172 4.466 4.640 -0.003 0.000 0.194 269 D C 2.275 178.572 176.300 -0.004 0.000 1.001 269 D CA 2.083 56.080 54.000 -0.005 0.000 0.849 269 D CB -0.372 40.425 40.800 -0.005 0.000 0.939 269 D HN 0.413 nan 8.370 nan 0.000 0.449 270 T N 0.449 115.000 114.554 -0.004 0.000 2.857 270 T HA -0.040 4.309 4.350 -0.003 0.000 0.266 270 T C 1.881 176.579 174.700 -0.003 0.000 1.048 270 T CA 0.214 62.312 62.100 -0.003 0.000 1.139 270 T CB 0.140 69.006 68.868 -0.003 0.000 0.874 270 T HN 0.069 nan 8.240 nan 0.000 0.455 271 I N 1.819 122.387 120.570 -0.004 0.000 2.286 271 I HA -0.087 4.081 4.170 -0.003 0.000 0.245 271 I C 2.600 178.715 176.117 -0.003 0.000 1.104 271 I CA 1.367 62.665 61.300 -0.003 0.000 1.397 271 I CB -1.588 36.410 38.000 -0.004 0.000 1.072 271 I HN 0.245 nan 8.210 nan 0.000 0.417 272 T N 0.731 115.283 114.554 -0.003 0.000 2.684 272 T HA -0.139 4.210 4.350 -0.003 0.000 0.267 272 T C 1.936 176.635 174.700 -0.003 0.000 1.036 272 T CA 1.564 63.663 62.100 -0.003 0.000 1.148 272 T CB -0.790 68.076 68.868 -0.003 0.000 0.863 272 T HN 0.504 nan 8.240 nan 0.000 0.436 273 G N 0.981 109.780 108.800 -0.003 0.000 2.418 273 G HA2 -0.033 3.926 3.960 -0.003 0.000 0.217 273 G HA3 -0.033 3.926 3.960 -0.003 0.000 0.217 273 G C 1.753 176.652 174.900 -0.002 0.000 1.158 273 G CA 0.831 45.930 45.100 -0.002 0.000 0.771 273 G HN 0.603 nan 8.290 nan 0.000 0.545 274 A N 0.311 123.130 122.820 -0.002 0.000 2.067 274 A HA 0.212 4.531 4.320 -0.003 0.000 0.217 274 A C 2.572 180.155 177.584 -0.002 0.000 1.156 274 A CA 1.698 53.734 52.037 -0.002 0.000 0.683 274 A CB -0.343 18.656 19.000 -0.002 0.000 0.808 274 A HN 0.260 nan 8.150 nan 0.000 0.455 275 S N 0.509 116.207 115.700 -0.002 0.000 2.400 275 S HA -0.065 4.403 4.470 -0.003 0.000 0.232 275 S C 1.306 175.905 174.600 -0.002 0.000 1.025 275 S CA 0.995 59.194 58.200 -0.002 0.000 0.993 275 S CB -0.224 62.975 63.200 -0.002 0.000 0.808 275 S HN 0.663 nan 8.310 nan 0.000 0.478 276 S N 0.000 115.699 115.700 -0.001 0.000 2.498 276 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517