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 2cw6_1_E DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP YAQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.699 174.700 -0.002 0.000 1.109 28 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 28 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 29 L N 6.684 127.906 121.223 -0.001 0.000 2.456 29 L HA 0.421 4.760 4.340 -0.000 0.000 0.272 29 L C -1.272 175.599 176.870 0.001 0.000 1.189 29 L CA -1.560 53.279 54.840 -0.001 0.000 0.846 29 L CB 0.439 42.497 42.059 -0.001 0.000 1.111 29 L HN 0.513 nan 8.230 nan 0.000 0.475 30 P HA 0.076 nan 4.420 nan 0.000 0.272 30 P C -0.356 176.952 177.300 0.012 0.000 1.230 30 P CA -0.460 62.644 63.100 0.007 0.000 0.788 30 P CB 0.994 32.699 31.700 0.008 0.000 0.949 31 K N 1.087 121.496 120.400 0.015 0.000 2.228 31 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 31 K C 0.873 177.504 176.600 0.051 0.000 1.051 31 K CA 0.941 57.242 56.287 0.022 0.000 0.960 31 K CB 0.147 32.653 32.500 0.010 0.000 0.743 31 K HN 0.523 nan 8.250 nan 0.000 0.458 32 R N -0.018 120.514 120.500 0.053 0.000 2.628 32 R HA 0.470 4.810 4.340 -0.000 0.000 0.288 32 R C -1.161 175.180 176.300 0.067 0.000 0.980 32 R CA -0.575 55.585 56.100 0.101 0.000 0.891 32 R CB 2.574 32.934 30.300 0.102 0.000 1.188 32 R HN -0.262 nan 8.270 nan 0.000 0.450 33 V N 2.580 122.531 119.914 0.062 0.000 2.531 33 V HA 0.318 4.438 4.120 -0.000 0.000 0.301 33 V C -0.368 175.738 176.094 0.020 0.000 1.034 33 V CA -0.859 61.456 62.300 0.025 0.000 0.865 33 V CB 1.912 33.736 31.823 0.002 0.000 0.995 33 V HN 0.579 nan 8.190 nan 0.000 0.424 34 K N 5.768 126.177 120.400 0.016 0.000 2.267 34 K HA 0.485 4.805 4.320 -0.000 0.000 0.282 34 K C -0.771 175.820 176.600 -0.016 0.000 1.078 34 K CA -0.373 55.918 56.287 0.007 0.000 0.903 34 K CB 0.582 33.093 32.500 0.017 0.000 1.111 34 K HN 0.627 nan 8.250 nan 0.000 0.475 35 I N 4.750 125.301 120.570 -0.031 0.000 2.352 35 I HA 0.085 4.254 4.170 -0.000 0.000 0.290 35 I C -0.072 176.016 176.117 -0.048 0.000 1.036 35 I CA -0.849 60.426 61.300 -0.042 0.000 1.336 35 I CB 1.554 39.525 38.000 -0.048 0.000 1.407 35 I HN 0.201 nan 8.210 nan 0.000 0.497 36 V N 6.111 125.994 119.914 -0.051 0.000 2.348 36 V HA 0.131 4.251 4.120 -0.000 0.000 0.270 36 V C 0.204 176.265 176.094 -0.054 0.000 1.037 36 V CA -0.495 61.774 62.300 -0.051 0.000 0.872 36 V CB 1.243 33.034 31.823 -0.053 0.000 1.002 36 V HN 0.652 nan 8.190 nan 0.000 0.464 37 E N 4.497 124.671 120.200 -0.045 0.000 2.194 37 E HA 0.299 4.649 4.350 -0.000 0.000 0.284 37 E C 0.358 176.956 176.600 -0.003 0.000 1.035 37 E CA -0.279 56.101 56.400 -0.033 0.000 0.836 37 E CB 1.509 31.189 29.700 -0.033 0.000 1.070 37 E HN 0.492 nan 8.360 nan 0.000 0.401 38 V N 2.292 122.204 119.914 -0.003 0.000 3.477 38 V HA 0.419 4.539 4.120 -0.000 0.000 0.297 38 V C 1.449 177.567 176.094 0.040 0.000 1.433 38 V CA 0.567 62.892 62.300 0.042 0.000 1.052 38 V CB 0.228 32.090 31.823 0.065 0.000 0.895 38 V HN 0.603 nan 8.190 nan 0.000 0.438 39 G N 2.582 111.393 108.800 0.019 0.000 2.529 39 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 39 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 39 G C 0.251 175.173 174.900 0.036 0.000 1.177 39 G CA 1.699 46.811 45.100 0.020 0.000 0.773 39 G HN 0.619 nan 8.290 nan 0.000 0.573 40 P HA -0.095 nan 4.420 nan 0.000 0.221 40 P C 1.507 178.846 177.300 0.064 0.000 1.145 40 P CA 1.039 64.177 63.100 0.064 0.000 0.795 40 P CB 0.150 31.901 31.700 0.086 0.000 0.775 41 R N 0.100 120.642 120.500 0.071 0.000 2.055 41 R HA 0.034 4.374 4.340 -0.000 0.000 0.190 41 R C 1.934 178.267 176.300 0.055 0.000 1.443 41 R CA 0.960 57.104 56.100 0.072 0.000 1.188 41 R CB -1.110 29.252 30.300 0.103 0.000 1.068 41 R HN -0.129 nan 8.270 nan 0.000 0.475 42 D N -0.157 120.281 120.400 0.064 0.000 2.116 42 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 42 D C 1.645 177.964 176.300 0.031 0.000 0.998 42 D CA 1.980 56.010 54.000 0.049 0.000 0.836 42 D CB -0.531 40.333 40.800 0.107 0.000 0.951 42 D HN 0.438 nan 8.370 nan 0.000 0.449 43 G N 0.057 108.873 108.800 0.026 0.000 2.453 43 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 43 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 43 G C 1.541 176.443 174.900 0.003 0.000 1.201 43 G CA 0.823 45.926 45.100 0.004 0.000 0.784 43 G HN 0.287 nan 8.290 nan 0.000 0.545 44 L N 0.484 121.714 121.223 0.012 0.000 2.056 44 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 44 L C 2.849 179.725 176.870 0.009 0.000 1.078 44 L CA 1.748 56.593 54.840 0.008 0.000 0.749 44 L CB -0.917 41.151 42.059 0.014 0.000 0.901 44 L HN 0.375 nan 8.230 nan 0.000 0.433 45 Q N -0.287 119.524 119.800 0.018 0.000 2.234 45 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 45 Q C 0.976 176.986 176.000 0.017 0.000 0.980 45 Q CA 1.794 57.609 55.803 0.021 0.000 0.869 45 Q CB -0.005 28.749 28.738 0.027 0.000 0.912 45 Q HN 0.577 nan 8.270 nan 0.000 0.436 46 N N 0.118 118.825 118.700 0.011 0.000 2.251 46 N HA 0.058 4.798 4.740 -0.000 0.000 0.217 46 N C -0.996 174.512 175.510 -0.004 0.000 1.124 46 N CA -0.151 52.904 53.050 0.008 0.000 0.843 46 N CB 0.648 39.142 38.487 0.012 0.000 1.024 46 N HN 0.090 nan 8.380 nan 0.000 0.501 47 E N 0.463 120.659 120.200 -0.007 0.000 2.242 47 E HA 0.187 4.537 4.350 -0.000 0.000 0.275 47 E C 0.448 177.039 176.600 -0.014 0.000 1.002 47 E CA -0.162 56.229 56.400 -0.015 0.000 0.841 47 E CB 1.438 31.125 29.700 -0.020 0.000 1.109 47 E HN 0.119 nan 8.360 nan 0.000 0.394 48 K N 0.918 121.307 120.400 -0.018 0.000 2.103 48 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 48 K C 0.425 177.014 176.600 -0.018 0.000 1.052 48 K CA 0.672 56.949 56.287 -0.017 0.000 0.945 48 K CB 0.105 32.594 32.500 -0.019 0.000 0.722 48 K HN 0.304 nan 8.250 nan 0.000 0.443 49 N N 1.131 119.816 118.700 -0.024 0.000 2.495 49 N HA 0.253 4.993 4.740 -0.000 0.000 0.280 49 N C -0.092 175.402 175.510 -0.027 0.000 1.168 49 N CA -0.365 52.669 53.050 -0.027 0.000 0.978 49 N CB 1.066 39.532 38.487 -0.035 0.000 1.191 49 N HN 0.082 nan 8.380 nan 0.000 0.497 50 I N -2.207 118.347 120.570 -0.027 0.000 2.750 50 I HA 0.740 4.910 4.170 -0.000 0.000 0.308 50 I C -0.040 176.057 176.117 -0.034 0.000 1.016 50 I CA -1.176 60.109 61.300 -0.025 0.000 1.098 50 I CB 1.828 39.817 38.000 -0.019 0.000 1.279 50 I HN 0.185 nan 8.210 nan 0.000 0.454 51 V N 0.506 120.401 119.914 -0.031 0.000 3.040 51 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 51 V C 0.223 176.306 176.094 -0.018 0.000 1.115 51 V CA -0.501 61.778 62.300 -0.036 0.000 0.998 51 V CB 1.256 33.048 31.823 -0.051 0.000 1.042 51 V HN 1.040 nan 8.190 nan 0.000 0.433 52 S N 1.268 116.962 115.700 -0.011 0.000 2.600 52 S HA 0.196 4.666 4.470 -0.000 0.000 0.265 52 S C 1.110 175.717 174.600 0.012 0.000 1.325 52 S CA 0.483 58.682 58.200 -0.002 0.000 1.002 52 S CB 0.850 64.052 63.200 0.004 0.000 0.921 52 S HN 0.974 nan 8.310 nan 0.000 0.554 53 T N 3.072 117.628 114.554 0.002 0.000 2.665 53 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 53 T C -0.717 174.001 174.700 0.030 0.000 1.035 53 T CA 1.832 63.935 62.100 0.005 0.000 1.151 53 T CB -1.442 67.417 68.868 -0.015 0.000 0.862 53 T HN 0.711 nan 8.240 nan 0.000 0.438 54 P HA 0.021 nan 4.420 nan 0.000 0.218 54 P C 1.611 178.979 177.300 0.113 0.000 1.149 54 P CA 0.736 63.871 63.100 0.058 0.000 0.817 54 P CB -0.195 31.535 31.700 0.051 0.000 0.785 55 V N 0.941 120.937 119.914 0.137 0.000 2.358 55 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 55 V C 2.678 178.916 176.094 0.240 0.000 1.047 55 V CA 1.855 64.305 62.300 0.250 0.000 1.035 55 V CB -1.027 30.858 31.823 0.103 0.000 0.658 55 V HN 0.123 nan 8.190 nan 0.000 0.452 56 K N -0.128 120.348 120.400 0.126 0.000 2.009 56 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 56 K C 2.082 178.745 176.600 0.106 0.000 1.049 56 K CA 1.821 58.170 56.287 0.105 0.000 0.929 56 K CB -0.388 32.147 32.500 0.058 0.000 0.714 56 K HN 0.353 nan 8.250 nan 0.000 0.440 57 I N 1.381 121.998 120.570 0.078 0.000 2.208 57 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 57 I C 2.627 178.779 176.117 0.058 0.000 1.097 57 I CA 1.337 62.672 61.300 0.058 0.000 1.363 57 I CB -0.202 37.819 38.000 0.035 0.000 1.051 57 I HN 0.196 nan 8.210 nan 0.000 0.413 58 K N 0.742 121.179 120.400 0.062 0.000 2.097 58 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 58 K C 2.188 178.758 176.600 -0.051 0.000 1.050 58 K CA 1.212 57.478 56.287 -0.036 0.000 0.938 58 K CB -0.054 32.366 32.500 -0.133 0.000 0.718 58 K HN 0.122 nan 8.250 nan 0.000 0.442 59 L N 1.671 122.977 121.223 0.139 0.000 1.994 59 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 59 L C 1.924 178.844 176.870 0.083 0.000 1.071 59 L CA 1.615 56.563 54.840 0.180 0.000 0.745 59 L CB -0.401 41.809 42.059 0.251 0.000 0.892 59 L HN 0.196 nan 8.230 nan 0.000 0.431 60 I N -0.151 120.474 120.570 0.092 0.000 2.163 60 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 60 I C 2.121 178.277 176.117 0.065 0.000 1.085 60 I CA 1.531 62.891 61.300 0.100 0.000 1.347 60 I CB -0.662 37.421 38.000 0.138 0.000 1.044 60 I HN 0.308 nan 8.210 nan 0.000 0.408 61 D N 0.579 121.016 120.400 0.061 0.000 2.133 61 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 61 D C 2.264 178.533 176.300 -0.052 0.000 0.997 61 D CA 1.500 55.542 54.000 0.071 0.000 0.840 61 D CB -0.225 40.643 40.800 0.113 0.000 0.947 61 D HN 0.342 nan 8.370 nan 0.000 0.452 62 M N -0.181 119.380 119.600 -0.064 0.000 2.175 62 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 62 M C 2.213 178.454 176.300 -0.098 0.000 1.063 62 M CA 0.852 56.097 55.300 -0.091 0.000 1.119 62 M CB -0.071 32.464 32.600 -0.108 0.000 1.377 62 M HN 0.010 nan 8.290 nan 0.000 0.415 63 L N -1.088 120.091 121.223 -0.072 0.000 2.093 63 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 63 L C 2.523 179.289 176.870 -0.173 0.000 1.085 63 L CA 0.901 55.694 54.840 -0.079 0.000 0.755 63 L CB -0.623 41.419 42.059 -0.027 0.000 0.904 63 L HN 0.227 nan 8.230 nan 0.000 0.435 64 S N -0.303 115.228 115.700 -0.282 0.000 2.382 64 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 64 S C 1.790 175.986 174.600 -0.675 0.000 1.027 64 S CA 1.273 59.119 58.200 -0.590 0.000 0.991 64 S CB -0.166 62.357 63.200 -1.128 0.000 0.823 64 S HN 0.468 nan 8.310 nan 0.000 0.469 65 E N 0.965 120.858 120.200 -0.513 0.000 2.274 65 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 65 E C 2.017 178.539 176.600 -0.130 0.000 0.996 65 E CA 0.648 56.902 56.400 -0.244 0.000 0.840 65 E CB -0.120 29.534 29.700 -0.076 0.000 0.772 65 E HN 0.496 nan 8.360 nan 0.000 0.491 66 A N 0.306 123.046 122.820 -0.133 0.000 2.119 66 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 66 A C 1.855 179.389 177.584 -0.083 0.000 1.152 66 A CA 1.093 53.081 52.037 -0.082 0.000 0.708 66 A CB -0.171 18.789 19.000 -0.067 0.000 0.805 66 A HN 0.356 nan 8.150 nan 0.000 0.460 67 G N -2.085 106.645 108.800 -0.115 0.000 2.184 67 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.206 67 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.206 67 G C -0.011 174.831 174.900 -0.098 0.000 0.995 67 G CA -0.079 44.966 45.100 -0.091 0.000 0.651 67 G HN 0.255 nan 8.290 nan 0.000 0.511 68 L N 2.353 123.508 121.223 -0.114 0.000 2.559 68 L HA 0.216 4.556 4.340 -0.000 0.000 0.274 68 L C 2.087 178.880 176.870 -0.129 0.000 1.205 68 L CA 1.571 56.345 54.840 -0.109 0.000 0.907 68 L CB 0.781 42.776 42.059 -0.106 0.000 1.153 68 L HN 0.564 nan 8.230 nan 0.000 0.490 69 S N 2.585 118.224 115.700 -0.101 0.000 2.501 69 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 69 S C 0.461 174.968 174.600 -0.155 0.000 0.997 69 S CA 0.047 58.186 58.200 -0.102 0.000 0.919 69 S CB 0.384 63.559 63.200 -0.042 0.000 0.778 69 S HN 0.436 nan 8.310 nan 0.000 0.523 70 V N 1.174 120.999 119.914 -0.149 0.000 2.668 70 V HA 0.658 4.778 4.120 -0.000 0.000 0.304 70 V C -1.909 174.096 176.094 -0.147 0.000 1.071 70 V CA -1.164 61.038 62.300 -0.164 0.000 0.894 70 V CB 1.701 33.481 31.823 -0.072 0.000 1.008 70 V HN 0.416 nan 8.190 nan 0.000 0.425 71 I N 5.159 125.617 120.570 -0.186 0.000 2.468 71 I HA 0.449 4.619 4.170 -0.000 0.000 0.284 71 I C -0.101 176.045 176.117 0.048 0.000 1.038 71 I CA -0.476 60.788 61.300 -0.062 0.000 1.083 71 I CB 1.992 39.969 38.000 -0.039 0.000 1.223 71 I HN 0.660 nan 8.210 nan 0.000 0.443 72 E N 4.033 124.278 120.200 0.076 0.000 2.292 72 E HA 0.095 4.445 4.350 -0.000 0.000 0.265 72 E C 0.351 177.042 176.600 0.152 0.000 1.093 72 E CA 0.113 56.591 56.400 0.130 0.000 0.922 72 E CB 0.906 30.691 29.700 0.142 0.000 1.001 72 E HN 0.609 nan 8.360 nan 0.000 0.444 73 T N 2.394 117.065 114.554 0.196 0.000 2.901 73 T HA 0.011 4.361 4.350 -0.000 0.000 0.252 73 T C 0.629 175.419 174.700 0.150 0.000 1.035 73 T CA 0.838 63.055 62.100 0.195 0.000 1.142 73 T CB 0.288 69.302 68.868 0.245 0.000 0.869 73 T HN 0.523 nan 8.240 nan 0.000 0.442 74 T N -0.429 114.222 114.554 0.162 0.000 2.658 74 T HA 0.457 4.806 4.350 -0.000 0.000 0.305 74 T C -2.086 172.690 174.700 0.126 0.000 1.551 74 T CA -0.578 61.584 62.100 0.104 0.000 0.985 74 T CB 1.379 70.269 68.868 0.036 0.000 1.731 74 T HN 0.012 nan 8.240 nan 0.000 0.486 75 S N 0.452 116.173 115.700 0.035 0.000 2.561 75 S HA 0.654 5.124 4.470 -0.000 0.000 0.303 75 S C -1.230 173.253 174.600 -0.194 0.000 1.110 75 S CA -0.563 57.670 58.200 0.055 0.000 1.034 75 S CB 0.317 63.560 63.200 0.072 0.000 1.010 75 S HN 0.495 nan 8.310 nan 0.000 0.482 76 F N 4.533 124.375 119.950 -0.180 0.000 2.640 76 F HA 0.373 4.900 4.527 -0.000 0.000 0.354 76 F C 0.404 176.005 175.800 -0.331 0.000 1.213 76 F CA -0.151 57.542 58.000 -0.512 0.000 1.314 76 F CB 0.649 39.489 39.000 -0.266 0.000 1.679 76 F HN 0.367 nan 8.300 nan 0.000 0.622 77 V N 0.674 120.447 119.914 -0.235 0.000 2.864 77 V HA 0.484 4.604 4.120 -0.000 0.000 0.314 77 V C 0.119 176.170 176.094 -0.071 0.000 1.073 77 V CA -0.762 61.526 62.300 -0.019 0.000 0.956 77 V CB 2.093 33.987 31.823 0.119 0.000 1.023 77 V HN 0.299 nan 8.190 nan 0.000 0.435 78 S N 5.297 120.894 115.700 -0.172 0.000 2.626 78 S HA 0.120 4.590 4.470 -0.000 0.000 0.303 78 S C -1.582 172.893 174.600 -0.208 0.000 1.256 78 S CA 0.182 58.145 58.200 -0.394 0.000 1.069 78 S CB 0.752 63.194 63.200 -1.262 0.000 0.807 78 S HN 0.758 nan 8.310 nan 0.000 0.500 79 P HA -0.027 nan 4.420 nan 0.000 0.222 79 P C 1.212 178.466 177.300 -0.076 0.000 1.147 79 P CA 0.703 63.771 63.100 -0.054 0.000 0.790 79 P CB 0.179 31.842 31.700 -0.062 0.000 0.780 80 K N -1.689 118.590 120.400 -0.201 0.000 2.288 80 K HA -0.070 4.250 4.320 -0.000 0.000 0.201 80 K C 1.434 178.090 176.600 0.095 0.000 1.048 80 K CA 1.030 57.239 56.287 -0.132 0.000 0.956 80 K CB -0.387 31.961 32.500 -0.254 0.000 0.746 80 K HN 0.317 nan 8.250 nan 0.000 0.461 81 W N -0.467 120.856 121.300 0.038 0.000 2.808 81 W HA 0.208 4.868 4.660 0.000 0.000 0.266 81 W C 0.540 177.078 176.519 0.032 0.000 1.247 81 W CA -0.329 57.036 57.345 0.034 0.000 1.440 81 W CB -0.087 29.398 29.460 0.041 0.000 1.040 81 W HN -0.316 nan 8.180 nan 0.000 0.606 82 V N 3.998 124.040 119.914 0.214 0.000 2.629 82 V HA 0.251 4.371 4.120 -0.000 0.000 0.263 82 V C -1.469 174.672 176.094 0.078 0.000 0.959 82 V CA -1.601 60.780 62.300 0.135 0.000 0.869 82 V CB 1.727 33.635 31.823 0.141 0.000 1.060 82 V HN -0.287 nan 8.190 nan 0.000 0.474 83 P HA -0.180 nan 4.420 nan 0.000 0.218 83 P C 1.032 178.339 177.300 0.012 0.000 1.149 83 P CA 1.299 64.411 63.100 0.021 0.000 0.817 83 P CB 0.393 32.102 31.700 0.015 0.000 0.785 84 Q N -1.178 118.635 119.800 0.021 0.000 2.449 84 Q HA -0.080 4.260 4.340 -0.000 0.000 0.214 84 Q C 1.822 177.829 176.000 0.012 0.000 0.986 84 Q CA 1.309 57.119 55.803 0.012 0.000 0.893 84 Q CB -0.720 28.029 28.738 0.017 0.000 0.940 84 Q HN 0.254 nan 8.270 nan 0.000 0.477 85 M N -1.391 118.225 119.600 0.027 0.000 2.347 85 M HA 0.304 4.784 4.480 -0.000 0.000 0.302 85 M C 1.333 177.662 176.300 0.049 0.000 1.051 85 M CA 0.053 55.378 55.300 0.042 0.000 0.988 85 M CB 0.747 33.389 32.600 0.069 0.000 1.475 85 M HN 0.194 nan 8.290 nan 0.000 0.530 86 G N 0.633 109.420 108.800 -0.021 0.000 2.499 86 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.221 86 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.221 86 G C 0.795 175.456 174.900 -0.398 0.000 1.109 86 G CA 1.369 46.384 45.100 -0.141 0.000 0.749 86 G HN 0.636 nan 8.290 nan 0.000 0.568 87 D N 0.064 120.292 120.400 -0.287 0.000 2.370 87 D HA 0.060 4.700 4.640 -0.000 0.000 0.230 87 D C 1.448 177.542 176.300 -0.343 0.000 1.143 87 D CA -0.020 53.799 54.000 -0.302 0.000 0.834 87 D CB -0.907 39.805 40.800 -0.147 0.000 0.944 87 D HN 0.600 nan 8.370 nan 0.000 0.504 88 H N -0.782 118.114 119.070 -0.291 0.000 2.321 88 H HA -0.160 4.396 4.556 -0.000 0.000 0.295 88 H C 1.543 176.606 175.328 -0.442 0.000 1.102 88 H CA 2.032 57.762 56.048 -0.529 0.000 1.266 88 H CB -1.253 27.856 29.762 -1.088 0.000 1.363 88 H HN 0.009 nan 8.280 nan 0.000 0.492 89 T N 1.227 115.630 114.554 -0.251 0.000 2.684 89 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 89 T C 1.752 176.481 174.700 0.049 0.000 1.036 89 T CA 1.655 63.819 62.100 0.107 0.000 1.148 89 T CB -0.165 68.782 68.868 0.133 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.436 90 E N 1.253 121.424 120.200 -0.048 0.000 2.208 90 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 90 E C 2.294 178.888 176.600 -0.010 0.000 0.988 90 E CA 0.580 56.964 56.400 -0.026 0.000 0.828 90 E CB -0.859 28.811 29.700 -0.050 0.000 0.763 90 E HN 0.367 nan 8.360 nan 0.000 0.478 91 V N 1.510 121.413 119.914 -0.017 0.000 2.323 91 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 91 V C 2.424 178.539 176.094 0.035 0.000 1.041 91 V CA 1.404 63.708 62.300 0.007 0.000 1.025 91 V CB -0.539 31.288 31.823 0.006 0.000 0.656 91 V HN 0.149 nan 8.190 nan 0.000 0.451 92 L N 0.142 121.416 121.223 0.085 0.000 2.056 92 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 92 L C 2.340 179.236 176.870 0.043 0.000 1.078 92 L CA 1.977 56.884 54.840 0.112 0.000 0.749 92 L CB -0.670 41.554 42.059 0.276 0.000 0.901 92 L HN 0.196 nan 8.230 nan 0.000 0.433 93 K N -0.960 119.472 120.400 0.053 0.000 2.097 93 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 93 K C 1.901 178.494 176.600 -0.011 0.000 1.050 93 K CA 1.043 57.341 56.287 0.018 0.000 0.938 93 K CB -0.527 31.989 32.500 0.027 0.000 0.718 93 K HN 0.511 nan 8.250 nan 0.000 0.442 94 G N 1.885 110.680 108.800 -0.008 0.000 2.511 94 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.217 94 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.217 94 G C 0.797 175.682 174.900 -0.026 0.000 1.133 94 G CA 0.044 45.135 45.100 -0.015 0.000 0.792 94 G HN 0.304 nan 8.290 nan 0.000 0.539 95 I N -1.827 118.715 120.570 -0.047 0.000 2.720 95 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 95 I C -0.202 175.858 176.117 -0.095 0.000 1.090 95 I CA -0.834 60.426 61.300 -0.067 0.000 1.384 95 I CB 0.721 38.643 38.000 -0.130 0.000 1.420 95 I HN -0.088 nan 8.210 nan 0.000 0.575 96 Q N 3.845 123.636 119.800 -0.015 0.000 2.304 96 Q HA 0.232 4.572 4.340 -0.000 0.000 0.260 96 Q C -0.831 175.171 176.000 0.003 0.000 0.965 96 Q CA -0.614 55.180 55.803 -0.015 0.000 0.898 96 Q CB 0.946 29.705 28.738 0.035 0.000 1.196 96 Q HN 0.392 nan 8.270 nan 0.000 0.402 97 K N 3.509 123.866 120.400 -0.071 0.000 2.180 97 K HA 0.206 4.526 4.320 -0.000 0.000 0.250 97 K C -0.626 176.088 176.600 0.190 0.000 1.135 97 K CA -0.150 56.148 56.287 0.019 0.000 1.037 97 K CB -0.327 32.161 32.500 -0.019 0.000 1.624 97 K HN 0.371 nan 8.250 nan 0.000 0.382 98 F N 2.469 122.528 119.950 0.183 0.000 2.553 98 F HA 0.102 4.629 4.527 -0.000 0.000 0.356 98 F C -1.320 174.561 175.800 0.135 0.000 1.142 98 F CA -1.846 56.241 58.000 0.145 0.000 1.322 98 F CB -0.381 38.710 39.000 0.152 0.000 1.126 98 F HN 0.267 nan 8.300 nan 0.000 0.599 99 P HA 0.164 nan 4.420 nan 0.000 0.267 99 P C 0.496 177.880 177.300 0.140 0.000 1.205 99 P CA 0.745 63.932 63.100 0.145 0.000 0.765 99 P CB 0.470 32.227 31.700 0.094 0.000 0.828 100 G N 2.605 111.465 108.800 0.099 0.000 2.168 100 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 100 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 100 G C 0.073 174.995 174.900 0.037 0.000 0.997 100 G CA -0.252 44.884 45.100 0.061 0.000 0.708 100 G HN 0.496 nan 8.290 nan 0.000 0.520 101 I N 0.385 120.988 120.570 0.056 0.000 2.441 101 I HA 0.294 4.464 4.170 -0.000 0.000 0.295 101 I C 0.123 176.113 176.117 -0.212 0.000 0.994 101 I CA -0.763 60.476 61.300 -0.101 0.000 1.144 101 I CB 1.639 39.569 38.000 -0.117 0.000 1.314 101 I HN 0.076 nan 8.210 nan 0.000 0.445 102 N N 4.802 123.298 118.700 -0.341 0.000 2.473 102 N HA 0.410 5.150 4.740 -0.000 0.000 0.291 102 N C -1.503 173.725 175.510 -0.470 0.000 1.083 102 N CA -0.493 52.411 53.050 -0.243 0.000 0.951 102 N CB 1.279 39.709 38.487 -0.095 0.000 1.164 102 N HN 0.435 nan 8.380 nan 0.000 0.480 103 Y N 1.057 121.396 120.300 0.065 0.000 2.511 103 Y HA 0.274 4.824 4.550 -0.000 0.000 0.356 103 Y C -2.157 173.798 175.900 0.092 0.000 1.002 103 Y CA -1.811 56.335 58.100 0.078 0.000 1.127 103 Y CB 0.416 38.927 38.460 0.085 0.000 1.137 103 Y HN 0.388 nan 8.280 nan 0.000 0.652 104 P HA 0.149 nan 4.420 nan 0.000 0.269 104 P C -0.386 177.034 177.300 0.201 0.000 1.209 104 P CA 0.167 63.368 63.100 0.168 0.000 0.776 104 P CB 2.195 33.975 31.700 0.133 0.000 0.876 105 V N -0.026 120.013 119.914 0.207 0.000 2.876 105 V HA 0.454 4.574 4.120 -0.000 0.000 0.312 105 V C -0.366 175.883 176.094 0.259 0.000 1.085 105 V CA -1.386 61.074 62.300 0.267 0.000 0.945 105 V CB 1.581 33.638 31.823 0.389 0.000 1.017 105 V HN 0.162 nan 8.190 nan 0.000 0.428 106 L N 3.607 124.993 121.223 0.271 0.000 2.367 106 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 106 L C 0.893 177.932 176.870 0.282 0.000 1.129 106 L CA 0.829 55.822 54.840 0.256 0.000 0.839 106 L CB 1.275 43.464 42.059 0.217 0.000 1.133 106 L HN 1.067 nan 8.230 nan 0.000 0.453 107 T N 0.463 115.181 114.554 0.274 0.000 3.068 107 T HA 0.376 4.726 4.350 -0.000 0.000 0.364 107 T C -1.865 173.016 174.700 0.302 0.000 1.161 107 T CA -1.297 60.974 62.100 0.286 0.000 1.155 107 T CB 1.313 70.375 68.868 0.323 0.000 1.060 107 T HN 0.431 nan 8.240 nan 0.000 0.513 108 P HA 0.015 nan 4.420 nan 0.000 0.229 108 P C -0.166 177.297 177.300 0.272 0.000 1.160 108 P CA 0.592 63.885 63.100 0.322 0.000 0.777 108 P CB 0.062 31.946 31.700 0.306 0.000 0.814 109 N N -2.267 116.580 118.700 0.244 0.000 2.732 109 N HA 0.163 4.903 4.740 -0.000 0.000 0.259 109 N C 0.299 175.929 175.510 0.200 0.000 1.402 109 N CA -0.892 52.273 53.050 0.193 0.000 0.829 109 N CB 0.077 38.675 38.487 0.185 0.000 1.495 109 N HN -0.358 nan 8.380 nan 0.000 0.511 110 L N 0.452 121.768 121.223 0.155 0.000 2.079 110 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 110 L C 2.131 179.128 176.870 0.211 0.000 1.081 110 L CA 1.895 56.838 54.840 0.171 0.000 0.752 110 L CB -0.647 41.477 42.059 0.107 0.000 0.896 110 L HN 0.870 nan 8.230 nan 0.000 0.433 111 K N -1.059 119.438 120.400 0.160 0.000 2.032 111 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 111 K C 1.960 178.641 176.600 0.134 0.000 1.048 111 K CA 1.521 57.887 56.287 0.132 0.000 0.927 111 K CB -0.604 31.960 32.500 0.106 0.000 0.712 111 K HN 0.465 nan 8.250 nan 0.000 0.441 112 G N 0.277 109.173 108.800 0.160 0.000 2.422 112 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 112 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 112 G C 1.318 176.277 174.900 0.099 0.000 1.140 112 G CA 0.499 45.695 45.100 0.160 0.000 0.775 112 G HN 0.424 nan 8.290 nan 0.000 0.545 113 F N 1.469 121.427 119.950 0.013 0.000 2.102 113 F HA -0.026 4.501 4.527 0.000 0.000 0.298 113 F C 2.617 178.363 175.800 -0.091 0.000 1.105 113 F CA 1.671 59.648 58.000 -0.039 0.000 1.239 113 F CB 0.174 39.186 39.000 0.020 0.000 0.991 113 F HN 0.046 nan 8.300 nan 0.000 0.474 114 E N 0.686 120.859 120.200 -0.044 0.000 2.110 114 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 114 E C 2.304 178.779 176.600 -0.209 0.000 0.988 114 E CA 1.130 57.447 56.400 -0.138 0.000 0.804 114 E CB -0.747 28.976 29.700 0.037 0.000 0.745 114 E HN 0.522 nan 8.360 nan 0.000 0.458 115 A N 0.805 123.537 122.820 -0.147 0.000 2.066 115 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 115 A C 2.288 179.582 177.584 -0.483 0.000 1.157 115 A CA 1.436 53.417 52.037 -0.094 0.000 0.670 115 A CB -0.199 18.908 19.000 0.178 0.000 0.804 115 A HN 0.238 nan 8.150 nan 0.000 0.453 116 A N -0.427 121.861 122.820 -0.888 0.000 1.874 116 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 116 A C 2.150 179.304 177.584 -0.717 0.000 1.189 116 A CA 1.455 52.684 52.037 -1.347 0.000 0.615 116 A CB -0.827 17.552 19.000 -1.035 0.000 0.830 116 A HN 0.334 nan 8.150 nan 0.000 0.443 117 V N 0.287 119.803 119.914 -0.664 0.000 2.287 117 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 117 V C 3.033 178.963 176.094 -0.273 0.000 1.053 117 V CA 1.963 63.982 62.300 -0.469 0.000 1.027 117 V CB -1.406 30.113 31.823 -0.507 0.000 0.646 117 V HN 0.580 nan 8.190 nan 0.000 0.447 118 A N 0.026 122.706 122.820 -0.232 0.000 2.024 118 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 118 A C 2.194 179.732 177.584 -0.076 0.000 1.164 118 A CA 1.924 53.892 52.037 -0.114 0.000 0.643 118 A CB -0.579 18.381 19.000 -0.065 0.000 0.806 118 A HN 0.642 nan 8.150 nan 0.000 0.451 119 A N -2.008 120.749 122.820 -0.106 0.000 2.251 119 A HA 0.431 4.751 4.320 -0.000 0.000 0.209 119 A C 1.657 179.226 177.584 -0.025 0.000 1.187 119 A CA 1.105 53.142 52.037 0.000 0.000 0.823 119 A CB -0.830 18.270 19.000 0.166 0.000 0.846 119 A HN 1.871 nan 8.150 nan 0.000 0.486 120 G N -1.844 106.906 108.800 -0.083 0.000 2.141 120 G HA2 0.118 4.078 3.960 -0.000 0.000 0.231 120 G HA3 0.118 4.078 3.960 -0.000 0.000 0.231 120 G C 0.422 175.286 174.900 -0.059 0.000 0.984 120 G CA 0.156 45.221 45.100 -0.059 0.000 0.660 120 G HN 1.575 nan 8.290 nan 0.000 0.525 121 A N -0.250 122.498 122.820 -0.119 0.000 2.498 121 A HA 0.601 4.921 4.320 -0.000 0.000 0.239 121 A C 1.197 178.751 177.584 -0.050 0.000 1.068 121 A CA 1.267 53.253 52.037 -0.085 0.000 0.766 121 A CB 0.268 19.151 19.000 -0.194 0.000 1.003 121 A HN 0.503 nan 8.150 nan 0.000 0.497 122 K N 0.310 120.720 120.400 0.016 0.000 2.391 122 K HA 0.180 4.500 4.320 -0.000 0.000 0.197 122 K C 0.131 176.757 176.600 0.044 0.000 1.087 122 K CA 0.343 56.646 56.287 0.026 0.000 1.012 122 K CB 0.886 33.410 32.500 0.042 0.000 0.925 122 K HN 0.809 nan 8.250 nan 0.000 0.547 123 E N 1.604 121.847 120.200 0.072 0.000 2.304 123 E HA 0.220 4.569 4.350 -0.000 0.000 0.277 123 E C -1.509 175.171 176.600 0.134 0.000 0.898 123 E CA -0.738 55.726 56.400 0.106 0.000 0.764 123 E CB 2.133 31.896 29.700 0.106 0.000 1.216 123 E HN -0.029 nan 8.360 nan 0.000 0.419 124 V N 0.656 120.672 119.914 0.170 0.000 2.815 124 V HA 0.778 4.898 4.120 -0.000 0.000 0.314 124 V C -0.718 175.466 176.094 0.151 0.000 1.064 124 V CA -0.686 61.724 62.300 0.185 0.000 0.952 124 V CB 1.759 33.750 31.823 0.281 0.000 1.020 124 V HN 0.385 nan 8.190 nan 0.000 0.439 125 V N 4.644 124.649 119.914 0.151 0.000 2.448 125 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 125 V C 0.008 176.171 176.094 0.116 0.000 1.025 125 V CA -0.401 61.959 62.300 0.099 0.000 0.859 125 V CB 1.305 33.226 31.823 0.164 0.000 0.988 125 V HN 0.967 nan 8.190 nan 0.000 0.431 126 I N 1.568 122.117 120.570 -0.035 0.000 2.562 126 I HA 0.724 4.894 4.170 -0.000 0.000 0.301 126 I C -1.119 174.955 176.117 -0.072 0.000 1.003 126 I CA -0.628 60.615 61.300 -0.096 0.000 1.127 126 I CB 1.909 39.632 38.000 -0.463 0.000 1.304 126 I HN 0.527 nan 8.210 nan 0.000 0.446 127 F N 4.284 124.219 119.950 -0.025 0.000 2.449 127 F HA 0.876 5.403 4.527 0.000 0.000 0.342 127 F C -0.079 175.895 175.800 0.290 0.000 1.127 127 F CA -0.624 57.440 58.000 0.106 0.000 0.975 127 F CB 1.279 40.368 39.000 0.148 0.000 1.146 127 F HN 0.710 nan 8.300 nan 0.000 0.444 128 G N 2.785 111.591 108.800 0.010 0.000 3.175 128 G HA2 0.873 4.833 3.960 -0.000 0.000 0.255 128 G HA3 0.873 4.833 3.960 -0.000 0.000 0.255 128 G C -1.942 172.859 174.900 -0.164 0.000 1.352 128 G CA -0.563 44.508 45.100 -0.047 0.000 1.037 128 G HN 1.172 nan 8.290 nan 0.000 0.556 129 A N -2.409 120.383 122.820 -0.046 0.000 2.612 129 A HA 0.740 5.060 4.320 -0.000 0.000 0.293 129 A C 0.263 177.871 177.584 0.039 0.000 1.075 129 A CA 0.388 52.406 52.037 -0.032 0.000 0.680 129 A CB 1.096 20.040 19.000 -0.093 0.000 1.279 129 A HN 1.909 nan 8.150 nan 0.000 0.411 130 A N 0.120 122.943 122.820 0.005 0.000 2.275 130 A HA 0.511 4.830 4.320 -0.000 0.000 0.212 130 A C 1.021 178.617 177.584 0.020 0.000 1.201 130 A CA 1.120 53.175 52.037 0.030 0.000 0.843 130 A CB -0.262 18.746 19.000 0.013 0.000 0.873 130 A HN 1.625 nan 8.150 nan 0.000 0.492 131 S N -0.264 115.446 115.700 0.017 0.000 2.449 131 S HA 0.347 4.817 4.470 -0.000 0.000 0.310 131 S C 0.649 175.307 174.600 0.096 0.000 1.096 131 S CA -0.584 57.654 58.200 0.064 0.000 1.095 131 S CB 0.751 64.011 63.200 0.099 0.000 1.007 131 S HN 0.310 nan 8.310 nan 0.000 0.474 132 E N 3.818 124.055 120.200 0.061 0.000 2.038 132 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 132 E C 1.819 178.425 176.600 0.011 0.000 1.000 132 E CA 1.097 57.517 56.400 0.034 0.000 0.803 132 E CB -0.229 29.481 29.700 0.016 0.000 0.750 132 E HN 0.605 nan 8.360 nan 0.000 0.448 133 L N 0.199 121.418 121.223 -0.006 0.000 2.012 133 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 133 L C 2.469 179.222 176.870 -0.194 0.000 1.073 133 L CA 1.449 56.215 54.840 -0.124 0.000 0.748 133 L CB -1.220 40.751 42.059 -0.148 0.000 0.891 133 L HN 0.115 nan 8.230 nan 0.000 0.431 134 F N 1.159 121.003 119.950 -0.176 0.000 2.126 134 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 134 F C 2.539 178.296 175.800 -0.072 0.000 1.096 134 F CA 2.081 60.025 58.000 -0.093 0.000 1.255 134 F CB -0.346 38.677 39.000 0.038 0.000 0.997 134 F HN 0.064 nan 8.300 nan 0.000 0.479 135 T N 0.360 115.014 114.554 0.167 0.000 2.720 135 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 135 T C 1.907 176.563 174.700 -0.074 0.000 1.037 135 T CA 1.871 63.999 62.100 0.048 0.000 1.144 135 T CB -0.248 68.629 68.868 0.015 0.000 0.864 135 T HN 0.282 nan 8.240 nan 0.000 0.444 136 K N 0.611 120.947 120.400 -0.108 0.000 2.062 136 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 136 K C 2.304 178.801 176.600 -0.172 0.000 1.051 136 K CA 0.860 57.068 56.287 -0.132 0.000 0.941 136 K CB -0.082 32.341 32.500 -0.129 0.000 0.719 136 K HN 0.014 nan 8.250 nan 0.000 0.440 137 K N 0.826 121.071 120.400 -0.257 0.000 2.442 137 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 137 K C 1.001 177.479 176.600 -0.203 0.000 1.042 137 K CA 1.142 57.273 56.287 -0.259 0.000 0.958 137 K CB 0.045 32.315 32.500 -0.383 0.000 0.766 137 K HN 0.113 nan 8.250 nan 0.000 0.474 138 N N -1.018 117.561 118.700 -0.201 0.000 2.622 138 N HA 0.159 4.899 4.740 -0.000 0.000 0.213 138 N C 0.999 176.469 175.510 -0.065 0.000 1.037 138 N CA 0.902 53.892 53.050 -0.099 0.000 0.999 138 N CB 0.256 38.731 38.487 -0.020 0.000 1.342 138 N HN 0.154 nan 8.380 nan 0.000 0.465 139 I N -2.056 118.471 120.570 -0.072 0.000 3.904 139 I HA 0.316 4.486 4.170 -0.000 0.000 0.333 139 I C -0.240 175.812 176.117 -0.108 0.000 1.361 139 I CA 0.076 61.324 61.300 -0.086 0.000 1.116 139 I CB -0.514 37.431 38.000 -0.091 0.000 1.028 139 I HN 0.227 nan 8.210 nan 0.000 0.398 140 N N 1.442 120.075 118.700 -0.111 0.000 2.721 140 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 140 N C 0.052 175.506 175.510 -0.093 0.000 1.072 140 N CA 0.661 53.648 53.050 -0.106 0.000 0.710 140 N CB -0.636 37.786 38.487 -0.108 0.000 0.993 140 N HN 0.863 nan 8.380 nan 0.000 0.547 141 C N -3.353 115.891 119.300 -0.092 0.000 3.275 141 C HA 0.817 5.277 4.460 -0.000 0.000 0.373 141 C C 0.436 175.385 174.990 -0.068 0.000 1.934 141 C CA -0.496 58.474 59.018 -0.081 0.000 1.228 141 C CB 1.383 29.067 27.740 -0.093 0.000 2.317 141 C HN 0.267 nan 8.230 nan 0.000 0.437 142 S N -0.805 114.862 115.700 -0.054 0.000 2.690 142 S HA 0.587 5.057 4.470 -0.000 0.000 0.291 142 S C 0.964 175.557 174.600 -0.012 0.000 1.138 142 S CA -0.742 57.441 58.200 -0.028 0.000 1.013 142 S CB 0.511 63.701 63.200 -0.017 0.000 1.053 142 S HN 0.660 nan 8.310 nan 0.000 0.539 143 I N 1.688 122.276 120.570 0.030 0.000 2.127 143 I HA -0.154 4.016 4.170 -0.000 0.000 0.241 143 I C 2.563 178.815 176.117 0.225 0.000 1.075 143 I CA 1.663 63.026 61.300 0.106 0.000 1.334 143 I CB -0.407 37.681 38.000 0.146 0.000 1.040 143 I HN 0.716 nan 8.210 nan 0.000 0.405 144 E N 1.258 121.544 120.200 0.142 0.000 2.118 144 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 144 E C 1.958 178.621 176.600 0.105 0.000 0.992 144 E CA 1.546 58.020 56.400 0.124 0.000 0.804 144 E CB -0.028 29.686 29.700 0.025 0.000 0.741 144 E HN 0.474 nan 8.360 nan 0.000 0.458 145 E N -0.423 119.795 120.200 0.029 0.000 2.072 145 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 145 E C 2.106 178.646 176.600 -0.101 0.000 0.982 145 E CA 1.169 57.552 56.400 -0.029 0.000 0.803 145 E CB -0.154 29.515 29.700 -0.051 0.000 0.755 145 E HN 0.359 nan 8.360 nan 0.000 0.453 146 S N 0.651 116.260 115.700 -0.152 0.000 2.419 146 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 146 S C 1.779 176.011 174.600 -0.614 0.000 1.019 146 S CA 0.799 58.757 58.200 -0.404 0.000 0.982 146 S CB -0.521 62.460 63.200 -0.365 0.000 0.789 146 S HN 0.158 nan 8.310 nan 0.000 0.490 147 F N 1.992 121.830 119.950 -0.187 0.000 2.325 147 F HA 0.112 4.639 4.527 -0.000 0.000 0.299 147 F C 2.858 178.625 175.800 -0.055 0.000 1.090 147 F CA 0.909 58.894 58.000 -0.024 0.000 1.392 147 F CB -0.302 38.670 39.000 -0.047 0.000 1.053 147 F HN 0.241 nan 8.300 nan 0.000 0.521 148 Q N -0.248 119.571 119.800 0.032 0.000 2.172 148 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 148 Q C 2.257 178.220 176.000 -0.060 0.000 0.964 148 Q CA 0.935 56.741 55.803 0.005 0.000 0.855 148 Q CB -0.219 28.509 28.738 -0.016 0.000 0.918 148 Q HN 0.349 nan 8.270 nan 0.000 0.444 149 R N 0.209 120.578 120.500 -0.219 0.000 2.148 149 R HA -0.093 4.247 4.340 -0.000 0.000 0.227 149 R C 1.427 177.621 176.300 -0.175 0.000 1.103 149 R CA 0.983 56.927 56.100 -0.260 0.000 0.983 149 R CB -0.007 30.037 30.300 -0.428 0.000 0.874 149 R HN 0.239 nan 8.270 nan 0.000 0.451 150 F N 0.240 120.200 119.950 0.018 0.000 2.615 150 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 150 F C 1.868 177.689 175.800 0.035 0.000 1.124 150 F CA -0.154 57.871 58.000 0.042 0.000 1.451 150 F CB 0.142 39.200 39.000 0.097 0.000 1.103 150 F HN 0.029 nan 8.300 nan 0.000 0.569 151 D N 0.929 121.438 120.400 0.180 0.000 2.097 151 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 151 D C 2.374 178.702 176.300 0.046 0.000 0.989 151 D CA 1.478 55.542 54.000 0.107 0.000 0.827 151 D CB -0.253 40.589 40.800 0.069 0.000 0.966 151 D HN 0.274 nan 8.370 nan 0.000 0.456 152 A N 0.967 123.801 122.820 0.023 0.000 1.902 152 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 152 A C 2.388 179.919 177.584 -0.089 0.000 1.181 152 A CA 0.913 52.940 52.037 -0.017 0.000 0.623 152 A CB -0.666 18.330 19.000 -0.006 0.000 0.818 152 A HN 0.187 nan 8.150 nan 0.000 0.443 153 I N -0.530 119.989 120.570 -0.085 0.000 2.202 153 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 153 I C 2.419 178.342 176.117 -0.324 0.000 1.091 153 I CA 1.035 62.165 61.300 -0.283 0.000 1.368 153 I CB -0.419 37.533 38.000 -0.079 0.000 1.058 153 I HN 0.281 nan 8.210 nan 0.000 0.410 154 L N 0.452 121.622 121.223 -0.089 0.000 1.994 154 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 154 L C 2.554 179.381 176.870 -0.071 0.000 1.071 154 L CA 1.431 56.243 54.840 -0.047 0.000 0.745 154 L CB -0.512 41.578 42.059 0.051 0.000 0.892 154 L HN 0.105 nan 8.230 nan 0.000 0.431 155 K N 0.137 120.505 120.400 -0.053 0.000 2.209 155 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 155 K C 2.026 178.591 176.600 -0.058 0.000 1.048 155 K CA 1.295 57.560 56.287 -0.036 0.000 0.940 155 K CB -0.594 31.897 32.500 -0.016 0.000 0.729 155 K HN 0.311 nan 8.250 nan 0.000 0.451 156 A N 0.645 123.375 122.820 -0.150 0.000 1.872 156 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 156 A C 2.342 179.894 177.584 -0.052 0.000 1.187 156 A CA 1.596 53.550 52.037 -0.139 0.000 0.614 156 A CB -0.840 17.956 19.000 -0.339 0.000 0.826 156 A HN 0.251 nan 8.150 nan 0.000 0.442 157 A N -0.590 122.102 122.820 -0.213 0.000 1.933 157 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 157 A C 2.123 179.766 177.584 0.099 0.000 1.175 157 A CA 1.691 53.788 52.037 0.100 0.000 0.628 157 A CB -0.585 18.437 19.000 0.037 0.000 0.814 157 A HN 0.655 nan 8.150 nan 0.000 0.444 158 Q N -0.309 119.510 119.800 0.032 0.000 2.030 158 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 158 Q C 2.378 178.404 176.000 0.044 0.000 0.986 158 Q CA 1.938 57.761 55.803 0.033 0.000 0.843 158 Q CB -0.272 28.474 28.738 0.014 0.000 0.904 158 Q HN 0.645 nan 8.270 nan 0.000 0.420 159 S N 0.290 116.018 115.700 0.047 0.000 2.469 159 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 159 S C 1.585 176.226 174.600 0.068 0.000 0.998 159 S CA 0.866 59.096 58.200 0.050 0.000 0.957 159 S CB 0.043 63.272 63.200 0.048 0.000 0.764 159 S HN 0.422 nan 8.310 nan 0.000 0.514 160 A N 0.907 123.789 122.820 0.104 0.000 2.348 160 A HA 0.342 4.662 4.320 -0.000 0.000 0.224 160 A C 0.754 178.383 177.584 0.075 0.000 1.227 160 A CA -0.094 52.006 52.037 0.104 0.000 0.885 160 A CB -0.538 18.567 19.000 0.173 0.000 0.933 160 A HN 0.582 nan 8.150 nan 0.000 0.506 161 N N -0.755 117.985 118.700 0.065 0.000 2.780 161 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 161 N C -0.897 174.641 175.510 0.046 0.000 1.102 161 N CA 0.243 53.317 53.050 0.041 0.000 0.697 161 N CB -0.846 37.655 38.487 0.023 0.000 1.028 161 N HN 0.473 nan 8.380 nan 0.000 0.554 162 I N 1.474 122.095 120.570 0.086 0.000 2.404 162 I HA 0.211 4.381 4.170 -0.000 0.000 0.293 162 I C 0.690 176.862 176.117 0.091 0.000 0.992 162 I CA -0.730 60.629 61.300 0.099 0.000 1.149 162 I CB 1.761 39.871 38.000 0.184 0.000 1.315 162 I HN 0.179 nan 8.210 nan 0.000 0.446 163 S N 5.715 121.442 115.700 0.045 0.000 2.584 163 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 163 S C -0.464 174.238 174.600 0.169 0.000 1.311 163 S CA -0.641 57.584 58.200 0.042 0.000 1.034 163 S CB 1.632 64.715 63.200 -0.195 0.000 0.939 163 S HN 0.332 nan 8.310 nan 0.000 0.513 164 V N 2.810 122.872 119.914 0.247 0.000 2.487 164 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 164 V C 0.167 176.344 176.094 0.138 0.000 1.028 164 V CA -0.796 61.613 62.300 0.183 0.000 0.860 164 V CB 1.386 33.261 31.823 0.086 0.000 0.991 164 V HN 0.968 nan 8.190 nan 0.000 0.427 165 R N 2.205 122.705 120.500 -0.000 0.000 2.532 165 R HA 0.730 5.070 4.340 -0.000 0.000 0.295 165 R C 0.092 176.163 176.300 -0.382 0.000 0.968 165 R CA -0.280 55.650 56.100 -0.284 0.000 0.916 165 R CB 1.813 31.945 30.300 -0.280 0.000 1.124 165 R HN 0.927 nan 8.270 nan 0.000 0.463 166 G N 1.897 110.370 108.800 -0.544 0.000 2.420 166 G HA2 0.422 4.382 3.960 -0.000 0.000 0.331 166 G HA3 0.422 4.382 3.960 -0.000 0.000 0.331 166 G C -1.786 172.751 174.900 -0.605 0.000 1.168 166 G CA -0.276 44.332 45.100 -0.821 0.000 0.936 166 G HN 0.441 nan 8.290 nan 0.000 0.479 167 Y N 0.649 120.679 120.300 -0.451 0.000 2.350 167 Y HA 0.447 4.996 4.550 -0.000 0.000 0.338 167 Y C -0.157 175.749 175.900 0.011 0.000 0.961 167 Y CA -0.688 57.341 58.100 -0.117 0.000 1.100 167 Y CB 2.669 41.157 38.460 0.047 0.000 1.179 167 Y HN 0.297 nan 8.280 nan 0.000 0.454 168 V N 4.615 124.671 119.914 0.238 0.000 2.284 168 V HA 0.274 4.394 4.120 -0.000 0.000 0.274 168 V C -0.168 176.002 176.094 0.127 0.000 1.023 168 V CA -0.823 61.615 62.300 0.230 0.000 0.808 168 V CB 0.617 32.569 31.823 0.215 0.000 1.035 168 V HN 0.844 nan 8.190 nan 0.000 0.445 169 S N 2.141 117.909 115.700 0.115 0.000 2.614 169 S HA 0.297 4.767 4.470 -0.000 0.000 0.265 169 S C 0.770 175.221 174.600 -0.248 0.000 1.303 169 S CA 0.001 58.141 58.200 -0.101 0.000 1.000 169 S CB 0.939 64.084 63.200 -0.093 0.000 0.935 169 S HN 1.023 nan 8.310 nan 0.000 0.551 170 C N -0.420 118.677 119.300 -0.339 0.000 4.417 170 C HA -0.159 4.301 4.460 -0.000 0.000 0.284 170 C C 1.988 176.890 174.990 -0.145 0.000 1.379 170 C CA 0.279 59.126 59.018 -0.286 0.000 1.918 170 C CB -2.971 24.556 27.740 -0.356 0.000 1.280 170 C HN 1.108 nan 8.230 nan 0.000 0.783 171 A N -0.754 122.002 122.820 -0.107 0.000 2.015 171 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 171 A C 1.506 179.060 177.584 -0.050 0.000 1.163 171 A CA 1.821 53.826 52.037 -0.052 0.000 0.646 171 A CB -0.135 18.850 19.000 -0.025 0.000 0.806 171 A HN 0.779 nan 8.150 nan 0.000 0.448 172 L N -1.387 119.795 121.223 -0.069 0.000 3.066 172 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 172 L C 0.530 177.359 176.870 -0.069 0.000 1.232 172 L CA 0.192 54.997 54.840 -0.058 0.000 1.031 172 L CB 0.210 42.238 42.059 -0.051 0.000 1.379 172 L HN 0.449 nan 8.230 nan 0.000 0.563 173 G N -0.256 108.499 108.800 -0.076 0.000 2.306 173 G HA2 0.021 3.981 3.960 -0.000 0.000 0.340 173 G HA3 0.021 3.981 3.960 -0.000 0.000 0.340 173 G C -1.714 173.135 174.900 -0.085 0.000 1.630 173 G CA -0.722 44.336 45.100 -0.070 0.000 0.937 173 G HN -0.055 nan 8.290 nan 0.000 0.693 174 C N 4.505 123.779 119.300 -0.043 0.000 2.411 174 C HA 0.849 5.309 4.460 -0.000 0.000 0.330 174 C C -0.584 174.407 174.990 0.002 0.000 1.224 174 C CA -1.746 57.268 59.018 -0.008 0.000 1.770 174 C CB 1.565 29.357 27.740 0.087 0.000 2.297 174 C HN 0.659 nan 8.230 nan 0.000 0.507 175 P HA -0.071 nan 4.420 nan 0.000 0.228 175 P C 0.075 177.205 177.300 -0.283 0.000 1.151 175 P CA 1.636 64.614 63.100 -0.202 0.000 0.770 175 P CB 0.156 31.625 31.700 -0.385 0.000 0.786 176 Y N 0.455 120.808 120.300 0.090 0.000 2.837 176 Y HA 0.193 4.743 4.550 -0.000 0.000 0.212 176 Y C 2.523 178.457 175.900 0.056 0.000 0.997 176 Y CA 0.050 58.202 58.100 0.086 0.000 1.530 176 Y CB -1.075 37.445 38.460 0.100 0.000 1.272 176 Y HN -0.222 nan 8.280 nan 0.000 0.480 177 E N 1.136 121.494 120.200 0.263 0.000 2.444 177 E HA -0.041 4.309 4.350 -0.000 0.000 0.204 177 E C 1.292 177.940 176.600 0.080 0.000 1.049 177 E CA 0.726 57.207 56.400 0.136 0.000 0.872 177 E CB -0.499 29.267 29.700 0.109 0.000 0.791 177 E HN 0.626 nan 8.360 nan 0.000 0.548 178 G N 1.731 110.572 108.800 0.067 0.000 2.531 178 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.274 178 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.274 178 G C -0.305 174.598 174.900 0.005 0.000 1.159 178 G CA 0.082 45.196 45.100 0.023 0.000 0.969 178 G HN 0.224 nan 8.290 nan 0.000 0.554 179 K N 0.392 120.790 120.400 -0.004 0.000 2.469 179 K HA 0.324 4.644 4.320 -0.000 0.000 0.274 179 K C -0.002 176.595 176.600 -0.006 0.000 0.983 179 K CA 0.273 56.552 56.287 -0.013 0.000 0.974 179 K CB 0.419 32.911 32.500 -0.013 0.000 0.913 179 K HN 0.318 nan 8.250 nan 0.000 0.493 180 I N 1.829 122.390 120.570 -0.015 0.000 2.436 180 I HA 0.030 4.200 4.170 -0.000 0.000 0.289 180 I C 0.413 176.523 176.117 -0.011 0.000 1.010 180 I CA -0.447 60.846 61.300 -0.011 0.000 1.098 180 I CB 1.485 39.472 38.000 -0.021 0.000 1.266 180 I HN 0.603 nan 8.210 nan 0.000 0.434 181 S N 8.001 123.697 115.700 -0.005 0.000 2.537 181 S HA 0.181 4.651 4.470 -0.000 0.000 0.286 181 S C -1.558 173.038 174.600 -0.007 0.000 1.299 181 S CA -0.489 57.707 58.200 -0.006 0.000 1.067 181 S CB 0.826 64.024 63.200 -0.004 0.000 0.864 181 S HN 0.398 nan 8.310 nan 0.000 0.494 182 P HA -0.064 nan 4.420 nan 0.000 0.216 182 P C 1.396 178.692 177.300 -0.007 0.000 1.150 182 P CA 1.684 64.779 63.100 -0.008 0.000 0.837 182 P CB -0.064 31.630 31.700 -0.010 0.000 0.786 183 A N -0.594 122.221 122.820 -0.008 0.000 1.969 183 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 183 A C 2.240 179.820 177.584 -0.008 0.000 1.169 183 A CA 1.880 53.912 52.037 -0.009 0.000 0.635 183 A CB -0.948 18.046 19.000 -0.010 0.000 0.810 183 A HN 0.046 nan 8.150 nan 0.000 0.445 184 K N -0.045 120.353 120.400 -0.004 0.000 2.025 184 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 184 K C 1.674 178.280 176.600 0.010 0.000 1.049 184 K CA 1.769 58.056 56.287 0.000 0.000 0.933 184 K CB -0.694 31.809 32.500 0.004 0.000 0.714 184 K HN 0.169 nan 8.250 nan 0.000 0.438 185 V N 1.147 121.068 119.914 0.012 0.000 2.332 185 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 185 V C 2.362 178.473 176.094 0.029 0.000 1.055 185 V CA 2.003 64.319 62.300 0.026 0.000 1.038 185 V CB -0.993 30.838 31.823 0.014 0.000 0.651 185 V HN 0.470 nan 8.190 nan 0.000 0.450 186 A N -0.577 122.249 122.820 0.010 0.000 1.933 186 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 186 A C 2.281 179.866 177.584 0.001 0.000 1.175 186 A CA 1.972 54.011 52.037 0.003 0.000 0.628 186 A CB -0.463 18.532 19.000 -0.009 0.000 0.814 186 A HN 0.625 nan 8.150 nan 0.000 0.444 187 E N -0.224 119.970 120.200 -0.011 0.000 2.017 187 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 187 E C 1.944 178.508 176.600 -0.060 0.000 0.997 187 E CA 1.655 58.031 56.400 -0.040 0.000 0.804 187 E CB -0.151 29.521 29.700 -0.047 0.000 0.757 187 E HN 0.313 nan 8.360 nan 0.000 0.448 188 V N 0.804 120.708 119.914 -0.018 0.000 2.332 188 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 188 V C 2.416 178.575 176.094 0.109 0.000 1.055 188 V CA 2.217 64.530 62.300 0.021 0.000 1.038 188 V CB -0.857 31.062 31.823 0.160 0.000 0.651 188 V HN 0.383 nan 8.190 nan 0.000 0.450 189 T N -0.386 114.256 114.554 0.147 0.000 2.746 189 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 189 T C 2.012 176.816 174.700 0.174 0.000 1.039 189 T CA 1.852 64.074 62.100 0.203 0.000 1.142 189 T CB -0.262 68.669 68.868 0.105 0.000 0.866 189 T HN 0.314 nan 8.240 nan 0.000 0.444 190 K N 1.437 121.885 120.400 0.080 0.000 2.209 190 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 190 K C 2.085 178.735 176.600 0.083 0.000 1.048 190 K CA 1.316 57.656 56.287 0.089 0.000 0.940 190 K CB -0.207 32.310 32.500 0.028 0.000 0.729 190 K HN 0.100 nan 8.250 nan 0.000 0.451 191 K N -0.321 120.050 120.400 -0.048 0.000 2.001 191 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 191 K C 1.813 178.410 176.600 -0.005 0.000 1.048 191 K CA 1.662 57.819 56.287 -0.215 0.000 0.932 191 K CB -0.560 31.493 32.500 -0.745 0.000 0.715 191 K HN 0.192 nan 8.250 nan 0.000 0.437 192 F N -0.781 119.281 119.950 0.186 0.000 2.126 192 F HA -0.223 4.304 4.527 0.000 0.000 0.299 192 F C 2.206 178.091 175.800 0.143 0.000 1.096 192 F CA 1.425 59.556 58.000 0.218 0.000 1.255 192 F CB -0.345 38.761 39.000 0.177 0.000 0.997 192 F HN 0.140 nan 8.300 nan 0.000 0.479 193 Y N 0.767 121.201 120.300 0.222 0.000 2.181 193 Y HA -0.287 4.262 4.550 -0.000 0.000 0.288 193 Y C 2.668 178.619 175.900 0.085 0.000 1.146 193 Y CA 1.577 59.745 58.100 0.114 0.000 1.164 193 Y CB -0.338 38.164 38.460 0.071 0.000 0.982 193 Y HN 0.057 nan 8.280 nan 0.000 0.515 194 S N -0.521 115.217 115.700 0.064 0.000 2.461 194 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 194 S C 1.715 176.293 174.600 -0.038 0.000 1.005 194 S CA 1.091 59.264 58.200 -0.045 0.000 0.942 194 S CB -0.489 62.717 63.200 0.011 0.000 0.776 194 S HN 0.542 nan 8.310 nan 0.000 0.514 195 M N 0.838 120.458 119.600 0.035 0.000 2.619 195 M HA 0.217 4.697 4.480 -0.000 0.000 0.251 195 M C 1.749 178.080 176.300 0.053 0.000 1.106 195 M CA 0.855 56.196 55.300 0.068 0.000 1.086 195 M CB 0.160 32.859 32.600 0.165 0.000 1.465 195 M HN 0.701 nan 8.290 nan 0.000 0.506 196 G N -0.775 108.026 108.800 0.002 0.000 2.480 196 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.193 196 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.193 196 G C 0.123 175.037 174.900 0.023 0.000 1.004 196 G CA -0.581 44.513 45.100 -0.009 0.000 0.696 196 G HN 0.387 nan 8.290 nan 0.000 0.478 197 C N 1.774 121.114 119.300 0.068 0.000 2.641 197 C HA 0.365 4.825 4.460 -0.000 0.000 0.412 197 C C 1.800 176.848 174.990 0.097 0.000 1.312 197 C CA 1.025 60.081 59.018 0.062 0.000 1.838 197 C CB -0.825 26.910 27.740 -0.009 0.000 2.682 197 C HN 0.649 nan 8.230 nan 0.000 0.627 198 Y N -0.337 119.981 120.300 0.030 0.000 2.478 198 Y HA 0.381 4.931 4.550 -0.000 0.000 0.261 198 Y C 0.569 176.538 175.900 0.116 0.000 1.127 198 Y CA 0.169 58.311 58.100 0.071 0.000 1.288 198 Y CB -0.084 38.395 38.460 0.032 0.000 1.084 198 Y HN 0.760 nan 8.280 nan 0.000 0.530 199 E N 0.459 120.279 120.200 -0.633 0.000 2.363 199 E HA 0.537 4.887 4.350 -0.000 0.000 0.281 199 E C -2.177 174.177 176.600 -0.411 0.000 0.953 199 E CA -0.908 55.170 56.400 -0.537 0.000 0.778 199 E CB 1.795 30.973 29.700 -0.870 0.000 1.220 199 E HN 0.137 nan 8.360 nan 0.000 0.431 200 I N 2.154 122.571 120.570 -0.254 0.000 2.466 200 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 200 I C -0.396 175.607 176.117 -0.190 0.000 1.026 200 I CA -0.415 60.750 61.300 -0.226 0.000 1.078 200 I CB 2.068 40.026 38.000 -0.071 0.000 1.249 200 I HN 0.326 nan 8.210 nan 0.000 0.429 201 S N 6.684 122.244 115.700 -0.233 0.000 2.410 201 S HA 0.609 5.079 4.470 -0.000 0.000 0.304 201 S C -0.460 174.159 174.600 0.033 0.000 1.095 201 S CA -0.581 57.544 58.200 -0.125 0.000 1.089 201 S CB 0.062 63.087 63.200 -0.292 0.000 0.968 201 S HN 0.453 nan 8.310 nan 0.000 0.480 202 L N 5.121 126.370 121.223 0.044 0.000 2.278 202 L HA 0.517 4.857 4.340 -0.000 0.000 0.287 202 L C 0.976 177.885 176.870 0.066 0.000 1.072 202 L CA -0.536 54.336 54.840 0.053 0.000 0.819 202 L CB 0.670 42.745 42.059 0.026 0.000 1.176 202 L HN 0.694 nan 8.230 nan 0.000 0.435 203 G N 1.055 109.869 108.800 0.023 0.000 2.416 203 G HA2 0.332 4.292 3.960 -0.000 0.000 0.329 203 G HA3 0.332 4.292 3.960 -0.000 0.000 0.329 203 G C -1.095 173.714 174.900 -0.152 0.000 1.173 203 G CA -0.278 44.776 45.100 -0.077 0.000 0.929 203 G HN 0.537 nan 8.290 nan 0.000 0.475 204 D N 1.727 122.031 120.400 -0.161 0.000 2.557 204 D HA 0.207 4.847 4.640 -0.000 0.000 0.236 204 D C 1.667 177.750 176.300 -0.362 0.000 1.154 204 D CA -0.429 53.468 54.000 -0.172 0.000 0.985 204 D CB 0.315 41.077 40.800 -0.064 0.000 1.010 204 D HN 0.173 nan 8.370 nan 0.000 0.516 205 T N 1.802 116.084 114.554 -0.454 0.000 2.822 205 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 205 T C 1.732 176.172 174.700 -0.433 0.000 1.064 205 T CA 1.357 63.084 62.100 -0.622 0.000 1.131 205 T CB -0.086 68.534 68.868 -0.413 0.000 0.858 205 T HN 0.684 nan 8.240 nan 0.000 0.483 206 I N -2.460 117.996 120.570 -0.191 0.000 4.057 206 I HA 0.541 4.711 4.170 -0.000 0.000 0.334 206 I C 1.460 177.675 176.117 0.164 0.000 1.308 206 I CA 0.038 61.356 61.300 0.031 0.000 1.125 206 I CB -0.247 37.770 38.000 0.028 0.000 1.034 206 I HN 0.219 nan 8.210 nan 0.000 0.401 207 G N 2.653 111.505 108.800 0.087 0.000 2.198 207 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 207 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 207 G C 0.742 175.733 174.900 0.151 0.000 1.025 207 G CA 0.602 45.815 45.100 0.189 0.000 0.769 207 G HN 0.708 nan 8.290 nan 0.000 0.507 208 V N -2.007 117.880 119.914 -0.044 0.000 3.623 208 V HA 0.547 4.667 4.120 -0.000 0.000 0.271 208 V C 1.596 177.571 176.094 -0.198 0.000 1.248 208 V CA 0.705 62.818 62.300 -0.312 0.000 1.156 208 V CB -0.332 31.311 31.823 -0.300 0.000 0.870 208 V HN 1.065 nan 8.190 nan 0.000 0.453 209 G N 1.391 110.136 108.800 -0.091 0.000 2.527 209 G HA2 0.487 4.447 3.960 -0.000 0.000 0.248 209 G HA3 0.487 4.447 3.960 -0.000 0.000 0.248 209 G C 0.019 174.893 174.900 -0.043 0.000 1.231 209 G CA 0.659 45.722 45.100 -0.062 0.000 0.838 209 G HN 0.662 nan 8.290 nan 0.000 0.570 210 T N -0.416 114.116 114.554 -0.037 0.000 2.916 210 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 210 T C -1.648 173.046 174.700 -0.011 0.000 1.064 210 T CA -1.568 60.519 62.100 -0.021 0.000 1.011 210 T CB 2.551 71.401 68.868 -0.028 0.000 1.152 210 T HN 0.255 nan 8.240 nan 0.000 0.510 211 P HA -0.137 nan 4.420 nan 0.000 0.217 211 P C 1.639 178.936 177.300 -0.005 0.000 1.148 211 P CA 1.663 64.763 63.100 0.000 0.000 0.834 211 P CB -0.518 31.185 31.700 0.004 0.000 0.783 212 G N 0.034 108.829 108.800 -0.009 0.000 2.403 212 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 212 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 212 G C 1.522 176.414 174.900 -0.013 0.000 1.154 212 G CA 0.275 45.369 45.100 -0.010 0.000 0.784 212 G HN 0.135 nan 8.290 nan 0.000 0.538 213 I N 0.691 121.250 120.570 -0.017 0.000 2.353 213 I HA -0.032 4.138 4.170 -0.000 0.000 0.248 213 I C 2.533 178.640 176.117 -0.016 0.000 1.119 213 I CA 0.947 62.234 61.300 -0.021 0.000 1.417 213 I CB -0.939 37.043 38.000 -0.030 0.000 1.078 213 I HN 0.218 nan 8.210 nan 0.000 0.421 214 M N 1.430 121.022 119.600 -0.012 0.000 2.086 214 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 214 M C 2.234 178.530 176.300 -0.007 0.000 1.067 214 M CA 1.894 57.190 55.300 -0.007 0.000 1.116 214 M CB -0.611 31.988 32.600 -0.000 0.000 1.348 214 M HN 0.079 nan 8.290 nan 0.000 0.407 215 K N -0.435 119.961 120.400 -0.007 0.000 2.057 215 K HA -0.188 4.131 4.320 -0.000 0.000 0.207 215 K C 1.449 178.043 176.600 -0.009 0.000 1.049 215 K CA 1.934 58.216 56.287 -0.007 0.000 0.931 215 K CB -0.260 32.236 32.500 -0.006 0.000 0.714 215 K HN 0.378 nan 8.250 nan 0.000 0.440 216 D N 0.616 121.010 120.400 -0.010 0.000 2.144 216 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 216 D C 1.854 178.147 176.300 -0.012 0.000 0.984 216 D CA 0.901 54.894 54.000 -0.011 0.000 0.834 216 D CB -0.129 40.663 40.800 -0.012 0.000 0.955 216 D HN 0.262 nan 8.370 nan 0.000 0.465 217 M N 0.549 120.142 119.600 -0.012 0.000 2.067 217 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 217 M C 2.126 178.419 176.300 -0.012 0.000 1.069 217 M CA 1.185 56.478 55.300 -0.011 0.000 1.117 217 M CB -0.522 32.071 32.600 -0.011 0.000 1.334 217 M HN 0.002 nan 8.290 nan 0.000 0.407 218 L N -0.401 120.815 121.223 -0.012 0.000 2.083 218 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 218 L C 2.432 179.291 176.870 -0.018 0.000 1.083 218 L CA 1.197 56.028 54.840 -0.015 0.000 0.752 218 L CB -0.709 41.342 42.059 -0.013 0.000 0.899 218 L HN 0.312 nan 8.230 nan 0.000 0.433 219 S N 0.040 115.731 115.700 -0.015 0.000 2.359 219 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 219 S C 2.212 176.801 174.600 -0.018 0.000 1.035 219 S CA 1.330 59.521 58.200 -0.016 0.000 1.018 219 S CB -0.379 62.813 63.200 -0.013 0.000 0.876 219 S HN 0.518 nan 8.310 nan 0.000 0.448 220 A N 1.261 124.072 122.820 -0.016 0.000 1.865 220 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 220 A C 2.376 179.948 177.584 -0.020 0.000 1.191 220 A CA 1.783 53.811 52.037 -0.016 0.000 0.623 220 A CB -1.081 17.912 19.000 -0.013 0.000 0.826 220 A HN 0.341 nan 8.150 nan 0.000 0.444 221 V N -0.122 119.779 119.914 -0.021 0.000 2.407 221 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 221 V C 2.598 178.664 176.094 -0.047 0.000 1.055 221 V CA 2.263 64.546 62.300 -0.029 0.000 1.049 221 V CB -0.767 31.041 31.823 -0.025 0.000 0.662 221 V HN 0.575 nan 8.190 nan 0.000 0.455 222 M N -0.765 118.809 119.600 -0.044 0.000 2.374 222 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 222 M C 2.264 178.536 176.300 -0.046 0.000 1.067 222 M CA 1.246 56.515 55.300 -0.052 0.000 1.103 222 M CB -0.327 32.249 32.600 -0.039 0.000 1.402 222 M HN 0.329 nan 8.290 nan 0.000 0.444 223 Q N 0.264 120.044 119.800 -0.035 0.000 2.167 223 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 223 Q C 1.578 177.560 176.000 -0.031 0.000 0.970 223 Q CA 1.217 57.004 55.803 -0.027 0.000 0.855 223 Q CB -0.171 28.555 28.738 -0.020 0.000 0.911 223 Q HN 0.529 nan 8.270 nan 0.000 0.438 224 E N -0.394 119.783 120.200 -0.039 0.000 2.413 224 E HA 0.140 4.490 4.350 -0.000 0.000 0.203 224 E C -0.097 176.457 176.600 -0.077 0.000 0.957 224 E CA 0.060 56.438 56.400 -0.037 0.000 0.950 224 E CB 1.238 30.925 29.700 -0.021 0.000 0.957 224 E HN -0.020 nan 8.360 nan 0.000 0.497 225 V N 3.916 123.747 119.914 -0.138 0.000 2.588 225 V HA 0.252 4.372 4.120 -0.000 0.000 0.304 225 V C -2.401 173.523 176.094 -0.283 0.000 1.042 225 V CA -2.069 60.046 62.300 -0.308 0.000 0.877 225 V CB 2.154 33.768 31.823 -0.349 0.000 0.996 225 V HN -0.031 nan 8.190 nan 0.000 0.425 226 P HA -0.019 nan 4.420 nan 0.000 0.264 226 P C 0.717 177.920 177.300 -0.162 0.000 1.183 226 P CA -0.074 62.915 63.100 -0.185 0.000 0.763 226 P CB 0.958 32.582 31.700 -0.127 0.000 0.807 227 L N 4.335 125.504 121.223 -0.091 0.000 2.081 227 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 227 L C 2.371 179.207 176.870 -0.056 0.000 1.080 227 L CA 2.346 57.145 54.840 -0.068 0.000 0.754 227 L CB -1.664 40.370 42.059 -0.041 0.000 0.893 227 L HN 0.505 nan 8.230 nan 0.000 0.433 228 A N -1.378 121.419 122.820 -0.037 0.000 2.168 228 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 228 A C 2.121 179.698 177.584 -0.012 0.000 1.152 228 A CA 1.048 53.079 52.037 -0.010 0.000 0.716 228 A CB -0.734 18.277 19.000 0.019 0.000 0.794 228 A HN 0.451 nan 8.150 nan 0.000 0.465 229 A N -1.113 121.672 122.820 -0.059 0.000 2.307 229 A HA 0.510 4.830 4.320 -0.000 0.000 0.218 229 A C 0.219 177.734 177.584 -0.115 0.000 1.228 229 A CA 0.095 52.091 52.037 -0.069 0.000 0.857 229 A CB -0.116 18.796 19.000 -0.147 0.000 0.897 229 A HN 0.287 nan 8.150 nan 0.000 0.495 230 L N -0.649 120.514 121.223 -0.098 0.000 2.334 230 L HA 0.829 5.169 4.340 -0.000 0.000 0.272 230 L C 0.230 177.057 176.870 -0.073 0.000 1.020 230 L CA -0.797 53.989 54.840 -0.090 0.000 0.812 230 L CB 1.218 43.232 42.059 -0.075 0.000 1.264 230 L HN 0.197 nan 8.230 nan 0.000 0.439 231 A N 1.872 124.649 122.820 -0.071 0.000 2.556 231 A HA 0.861 5.181 4.320 -0.000 0.000 0.294 231 A C -1.495 176.083 177.584 -0.010 0.000 1.091 231 A CA -0.510 51.496 52.037 -0.051 0.000 0.704 231 A CB 1.857 20.803 19.000 -0.091 0.000 1.300 231 A HN 0.348 nan 8.150 nan 0.000 0.406 232 V N 1.082 121.008 119.914 0.020 0.000 2.628 232 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 232 V C -0.716 175.459 176.094 0.135 0.000 1.045 232 V CA -0.299 62.040 62.300 0.065 0.000 0.905 232 V CB 1.779 33.628 31.823 0.043 0.000 0.997 232 V HN 0.979 nan 8.190 nan 0.000 0.436 233 H N 3.637 122.742 119.070 0.059 0.000 3.036 233 H HA 0.486 5.042 4.556 0.000 0.000 0.295 233 H C -1.110 174.274 175.328 0.093 0.000 1.124 233 H CA -0.541 55.570 56.048 0.105 0.000 1.507 233 H CB 0.775 30.646 29.762 0.182 0.000 1.591 233 H HN 0.738 nan 8.280 nan 0.000 0.510 234 C N 4.101 123.596 119.300 0.325 0.000 2.355 234 C HA 0.332 4.792 4.460 -0.000 0.000 0.332 234 C C 0.384 175.597 174.990 0.371 0.000 1.255 234 C CA -0.673 58.496 59.018 0.251 0.000 1.792 234 C CB 0.294 28.121 27.740 0.144 0.000 2.300 234 C HN 0.838 nan 8.230 nan 0.000 0.515 235 H N 0.451 119.598 119.070 0.128 0.000 2.482 235 H HA 0.124 4.680 4.556 -0.000 0.000 0.344 235 H C -0.174 175.213 175.328 0.099 0.000 1.151 235 H CA -0.164 55.951 56.048 0.112 0.000 1.300 235 H CB 1.384 31.202 29.762 0.094 0.000 1.494 235 H HN 0.632 nan 8.280 nan 0.000 0.542 236 D N 0.626 121.129 120.400 0.171 0.000 2.388 236 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 236 D C 1.061 177.415 176.300 0.090 0.000 1.133 236 D CA 0.038 54.106 54.000 0.113 0.000 0.831 236 D CB 0.188 41.020 40.800 0.053 0.000 0.962 236 D HN 0.499 nan 8.370 nan 0.000 0.502 237 T N -0.462 114.166 114.554 0.123 0.000 2.760 237 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 237 T C 0.811 175.410 174.700 -0.169 0.000 1.047 237 T CA 1.362 63.458 62.100 -0.007 0.000 1.139 237 T CB -0.228 68.677 68.868 0.062 0.000 0.855 237 T HN 0.376 nan 8.240 nan 0.000 0.471 238 Y N -0.309 120.018 120.300 0.045 0.000 2.660 238 Y HA 0.454 5.004 4.550 -0.000 0.000 0.254 238 Y C 1.597 177.513 175.900 0.026 0.000 1.176 238 Y CA -0.396 57.722 58.100 0.031 0.000 1.195 238 Y CB 0.467 38.944 38.460 0.027 0.000 1.190 238 Y HN 0.249 nan 8.280 nan 0.000 0.535 239 G N 0.378 109.257 108.800 0.132 0.000 2.153 239 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 239 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 239 G C 0.899 175.855 174.900 0.092 0.000 0.994 239 G CA 0.480 45.633 45.100 0.088 0.000 0.698 239 G HN 0.350 nan 8.290 nan 0.000 0.521 240 Q N -0.843 119.026 119.800 0.115 0.000 2.282 240 Q HA 0.468 4.808 4.340 -0.000 0.000 0.206 240 Q C 2.613 178.660 176.000 0.078 0.000 0.878 240 Q CA 0.965 56.819 55.803 0.086 0.000 0.944 240 Q CB 0.036 28.821 28.738 0.078 0.000 1.100 240 Q HN 0.786 nan 8.270 nan 0.000 0.509 241 A N 1.628 124.503 122.820 0.092 0.000 1.859 241 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 241 A C 2.069 179.693 177.584 0.066 0.000 1.209 241 A CA 1.786 53.877 52.037 0.090 0.000 0.639 241 A CB -0.817 18.238 19.000 0.092 0.000 0.835 241 A HN 0.331 nan 8.150 nan 0.000 0.450 242 L N -0.645 120.611 121.223 0.054 0.000 2.046 242 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 242 L C 2.823 179.716 176.870 0.039 0.000 1.077 242 L CA 2.197 57.064 54.840 0.045 0.000 0.747 242 L CB -0.788 41.298 42.059 0.044 0.000 0.896 242 L HN 0.406 nan 8.230 nan 0.000 0.432 243 A N -0.683 122.161 122.820 0.040 0.000 1.902 243 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 243 A C 2.108 179.709 177.584 0.029 0.000 1.181 243 A CA 2.153 54.209 52.037 0.032 0.000 0.623 243 A CB -0.953 18.065 19.000 0.031 0.000 0.818 243 A HN 0.675 nan 8.150 nan 0.000 0.443 244 N N -0.985 117.735 118.700 0.034 0.000 2.244 244 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 244 N C 1.556 177.083 175.510 0.029 0.000 1.016 244 N CA 1.515 54.583 53.050 0.030 0.000 0.866 244 N CB -0.180 38.329 38.487 0.037 0.000 0.980 244 N HN 0.450 nan 8.380 nan 0.000 0.430 245 T N 1.674 116.248 114.554 0.034 0.000 2.777 245 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 245 T C 1.864 176.575 174.700 0.019 0.000 1.040 245 T CA 0.406 62.523 62.100 0.029 0.000 1.141 245 T CB -0.151 68.736 68.868 0.031 0.000 0.868 245 T HN 0.186 nan 8.240 nan 0.000 0.444 246 L N 0.435 121.670 121.223 0.020 0.000 2.042 246 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 246 L C 2.494 179.370 176.870 0.010 0.000 1.076 246 L CA 1.712 56.560 54.840 0.014 0.000 0.749 246 L CB -0.383 41.685 42.059 0.016 0.000 0.893 246 L HN 0.323 nan 8.230 nan 0.000 0.432 247 M N 0.092 119.698 119.600 0.011 0.000 2.080 247 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 247 M C 2.224 178.527 176.300 0.004 0.000 1.068 247 M CA 2.287 57.591 55.300 0.007 0.000 1.109 247 M CB -0.604 32.000 32.600 0.007 0.000 1.342 247 M HN 0.246 nan 8.290 nan 0.000 0.405 248 A N -0.285 122.539 122.820 0.007 0.000 1.972 248 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 248 A C 2.196 179.780 177.584 0.001 0.000 1.169 248 A CA 1.639 53.678 52.037 0.003 0.000 0.635 248 A CB -1.083 17.922 19.000 0.007 0.000 0.810 248 A HN 0.593 nan 8.150 nan 0.000 0.446 249 L N -1.069 120.156 121.223 0.003 0.000 2.093 249 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 249 L C 2.818 179.688 176.870 -0.000 0.000 1.085 249 L CA 1.415 56.256 54.840 0.001 0.000 0.755 249 L CB -0.523 41.538 42.059 0.002 0.000 0.904 249 L HN 0.487 nan 8.230 nan 0.000 0.435 250 Q N -0.825 118.975 119.800 0.000 0.000 2.224 250 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 250 Q C 2.090 178.088 176.000 -0.003 0.000 0.970 250 Q CA 1.063 56.865 55.803 -0.001 0.000 0.865 250 Q CB 0.027 28.765 28.738 0.000 0.000 0.922 250 Q HN 0.455 nan 8.270 nan 0.000 0.445 251 M N -1.499 118.099 119.600 -0.004 0.000 2.619 251 M HA 0.078 4.558 4.480 -0.000 0.000 0.251 251 M C 1.094 177.388 176.300 -0.009 0.000 1.106 251 M CA 1.132 56.428 55.300 -0.007 0.000 1.086 251 M CB 0.320 32.915 32.600 -0.008 0.000 1.465 251 M HN 0.451 nan 8.290 nan 0.000 0.506 252 G N 0.183 108.978 108.800 -0.007 0.000 2.184 252 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 252 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 252 G C 0.102 174.996 174.900 -0.010 0.000 0.995 252 G CA -0.200 44.895 45.100 -0.008 0.000 0.651 252 G HN 0.284 nan 8.290 nan 0.000 0.511 253 V N 2.232 122.140 119.914 -0.010 0.000 2.529 253 V HA 0.416 4.536 4.120 -0.000 0.000 0.292 253 V C 1.563 177.653 176.094 -0.007 0.000 1.028 253 V CA 1.253 63.546 62.300 -0.012 0.000 1.074 253 V CB 1.483 33.299 31.823 -0.011 0.000 0.958 253 V HN 0.910 nan 8.190 nan 0.000 0.481 254 S N 3.049 118.745 115.700 -0.007 0.000 2.578 254 S HA 0.245 4.715 4.470 -0.000 0.000 0.231 254 S C -0.015 174.585 174.600 -0.000 0.000 0.994 254 S CA 0.002 58.202 58.200 0.001 0.000 0.956 254 S CB 0.742 63.946 63.200 0.008 0.000 0.870 254 S HN 0.786 nan 8.310 nan 0.000 0.494 255 V N 0.085 119.993 119.914 -0.010 0.000 2.638 255 V HA 0.885 5.005 4.120 -0.000 0.000 0.306 255 V C -1.068 175.014 176.094 -0.020 0.000 1.052 255 V CA -0.651 61.640 62.300 -0.016 0.000 0.885 255 V CB 1.735 33.545 31.823 -0.021 0.000 0.999 255 V HN 0.265 nan 8.190 nan 0.000 0.424 256 V N 5.094 124.994 119.914 -0.023 0.000 2.709 256 V HA 0.690 4.810 4.120 -0.000 0.000 0.308 256 V C -1.074 174.991 176.094 -0.049 0.000 1.062 256 V CA -0.342 61.945 62.300 -0.022 0.000 0.901 256 V CB 2.188 34.004 31.823 -0.011 0.000 1.003 256 V HN 1.056 nan 8.190 nan 0.000 0.425 257 D N 4.024 124.378 120.400 -0.076 0.000 2.210 257 D HA 0.754 5.394 4.640 -0.000 0.000 0.249 257 D C -0.148 176.028 176.300 -0.207 0.000 1.062 257 D CA 0.342 54.235 54.000 -0.178 0.000 0.891 257 D CB 1.807 42.400 40.800 -0.345 0.000 1.186 257 D HN 0.964 nan 8.370 nan 0.000 0.432 258 S N -0.417 115.178 115.700 -0.176 0.000 2.615 258 S HA 0.634 5.104 4.470 -0.000 0.000 0.269 258 S C -1.067 173.479 174.600 -0.091 0.000 1.161 258 S CA -0.969 57.159 58.200 -0.119 0.000 0.817 258 S CB 1.753 64.917 63.200 -0.061 0.000 1.131 258 S HN 0.182 nan 8.310 nan 0.000 0.467 259 S N 0.834 116.497 115.700 -0.061 0.000 2.502 259 S HA 0.536 5.006 4.470 -0.000 0.000 0.304 259 S C 1.413 175.998 174.600 -0.025 0.000 1.097 259 S CA -0.271 57.906 58.200 -0.038 0.000 1.045 259 S CB 0.760 63.936 63.200 -0.040 0.000 1.019 259 S HN 1.802 nan 8.310 nan 0.000 0.481 260 V N 3.711 123.618 119.914 -0.012 0.000 2.248 260 V HA -0.205 3.915 4.120 -0.000 0.000 0.254 260 V C 1.596 177.686 176.094 -0.006 0.000 1.050 260 V CA 2.254 64.552 62.300 -0.003 0.000 1.063 260 V CB -1.602 30.230 31.823 0.014 0.000 0.688 260 V HN 1.124 nan 8.190 nan 0.000 0.474 261 A N -0.218 122.597 122.820 -0.009 0.000 2.842 261 A HA 0.604 4.924 4.320 -0.000 0.000 0.298 261 A C 1.556 179.125 177.584 -0.025 0.000 1.293 261 A CA 0.642 52.670 52.037 -0.015 0.000 0.959 261 A CB -0.598 18.394 19.000 -0.014 0.000 1.119 261 A HN 2.364 nan 8.150 nan 0.000 0.564 262 G N -0.264 108.519 108.800 -0.028 0.000 2.198 262 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 262 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 262 G C 0.139 175.010 174.900 -0.048 0.000 1.025 262 G CA 0.358 45.435 45.100 -0.039 0.000 0.769 262 G HN 0.541 nan 8.290 nan 0.000 0.507 263 L N -0.407 120.792 121.223 -0.041 0.000 2.461 263 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 263 L C 1.438 178.274 176.870 -0.057 0.000 1.197 263 L CA 1.172 55.988 54.840 -0.041 0.000 0.836 263 L CB 0.706 42.749 42.059 -0.025 0.000 1.105 263 L HN 0.997 nan 8.230 nan 0.000 0.477 264 G N 0.974 109.741 108.800 -0.055 0.000 2.250 264 G HA2 0.393 4.353 3.960 -0.000 0.000 0.196 264 G HA3 0.393 4.353 3.960 -0.000 0.000 0.196 264 G C -0.375 174.482 174.900 -0.071 0.000 1.308 264 G CA -0.094 44.965 45.100 -0.069 0.000 1.207 264 G HN 1.345 nan 8.290 nan 0.000 0.505 265 G N -2.328 106.410 108.800 -0.104 0.000 2.335 265 G HA2 0.491 4.451 3.960 -0.000 0.000 0.592 265 G HA3 0.491 4.451 3.960 -0.000 0.000 0.592 265 G C -0.680 174.239 174.900 0.032 0.000 1.442 265 G CA 0.547 45.617 45.100 -0.050 0.000 0.976 265 G HN 2.176 nan 8.290 nan 0.000 0.652 266 C N 2.198 121.558 119.300 0.101 0.000 2.379 266 C HA 0.788 5.248 4.460 -0.000 0.000 0.323 266 C C -0.494 174.592 174.990 0.159 0.000 1.262 266 C CA -1.457 57.684 59.018 0.204 0.000 1.581 266 C CB 1.294 29.219 27.740 0.307 0.000 2.221 266 C HN 0.629 nan 8.230 nan 0.000 0.497 267 P HA -0.105 nan 4.420 nan 0.000 0.215 267 P C 0.584 177.851 177.300 -0.055 0.000 1.157 267 P CA 1.715 64.805 63.100 -0.016 0.000 0.868 267 P CB -0.046 31.572 31.700 -0.138 0.000 0.788 268 Y N -0.680 119.648 120.300 0.046 0.000 2.497 268 Y HA 0.116 4.666 4.550 -0.000 0.000 0.292 268 Y C 1.458 177.369 175.900 0.019 0.000 1.137 268 Y CA 0.039 58.148 58.100 0.015 0.000 1.285 268 Y CB -1.241 37.228 38.460 0.015 0.000 0.991 268 Y HN -0.128 nan 8.280 nan 0.000 0.556 269 A N 0.409 123.345 122.820 0.193 0.000 2.304 269 A HA 0.342 4.662 4.320 -0.000 0.000 0.301 269 A C 0.261 177.865 177.584 0.033 0.000 1.132 269 A CA -0.846 51.256 52.037 0.108 0.000 0.819 269 A CB 0.580 19.649 19.000 0.115 0.000 1.094 269 A HN 0.107 nan 8.150 nan 0.000 0.492 270 Q N 0.298 120.092 119.800 -0.011 0.000 2.967 270 Q HA 0.057 4.397 4.340 -0.000 0.000 0.201 270 Q C 1.266 177.244 176.000 -0.036 0.000 1.148 270 Q CA 0.882 56.667 55.803 -0.031 0.000 1.177 270 Q CB 0.006 28.711 28.738 -0.056 0.000 1.323 270 Q HN 0.910 nan 8.270 nan 0.000 0.676 271 G N -0.298 108.479 108.800 -0.038 0.000 3.337 271 G HA2 0.247 4.207 3.960 -0.000 0.000 0.226 271 G HA3 0.247 4.207 3.960 -0.000 0.000 0.226 271 G C 0.219 175.090 174.900 -0.048 0.000 1.295 271 G CA 0.529 45.607 45.100 -0.037 0.000 1.427 271 G HN 0.518 nan 8.290 nan 0.000 0.535 272 A N 0.311 123.093 122.820 -0.063 0.000 2.274 272 A HA 0.788 5.108 4.320 -0.000 0.000 0.297 272 A C 1.133 178.680 177.584 -0.061 0.000 1.191 272 A CA 0.168 52.158 52.037 -0.078 0.000 0.889 272 A CB 0.228 19.147 19.000 -0.136 0.000 1.294 272 A HN 0.804 nan 8.150 nan 0.000 0.506 273 S N -1.412 114.251 115.700 -0.062 0.000 2.598 273 S HA 0.465 4.935 4.470 -0.000 0.000 0.256 273 S C 0.748 175.312 174.600 -0.060 0.000 1.350 273 S CA -0.063 58.105 58.200 -0.053 0.000 0.984 273 S CB 0.587 63.762 63.200 -0.042 0.000 0.930 273 S HN 1.419 nan 8.310 nan 0.000 0.577 274 G N 0.445 109.184 108.800 -0.101 0.000 2.851 274 G HA2 0.294 4.254 3.960 -0.000 0.000 0.208 274 G HA3 0.294 4.254 3.960 -0.000 0.000 0.208 274 G C -0.199 174.493 174.900 -0.347 0.000 1.894 274 G CA -0.627 44.336 45.100 -0.229 0.000 0.732 274 G HN 0.656 nan 8.290 nan 0.000 0.802 275 N N 0.615 119.104 118.700 -0.352 0.000 2.415 275 N HA 0.177 4.917 4.740 -0.000 0.000 0.248 275 N C -0.245 175.229 175.510 -0.061 0.000 1.271 275 N CA -0.407 52.523 53.050 -0.201 0.000 0.913 275 N CB 1.552 39.972 38.487 -0.112 0.000 1.129 275 N HN 0.241 nan 8.380 nan 0.000 0.444 276 L N 1.218 122.443 121.223 0.004 0.000 2.453 276 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 276 L C 0.037 176.898 176.870 -0.014 0.000 1.182 276 L CA -0.308 54.539 54.840 0.012 0.000 0.858 276 L CB -0.023 42.054 42.059 0.030 0.000 1.120 276 L HN 0.575 nan 8.230 nan 0.000 0.474 277 A N 3.727 126.541 122.820 -0.010 0.000 2.354 277 A HA 0.366 4.686 4.320 -0.000 0.000 0.281 277 A C 1.250 178.830 177.584 -0.008 0.000 1.174 277 A CA 0.208 52.236 52.037 -0.014 0.000 0.828 277 A CB -0.159 18.832 19.000 -0.014 0.000 1.099 277 A HN 0.970 nan 8.150 nan 0.000 0.516 278 T N 2.301 116.847 114.554 -0.014 0.000 2.737 278 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 278 T C 1.522 176.224 174.700 0.004 0.000 1.040 278 T CA 2.420 64.513 62.100 -0.011 0.000 1.142 278 T CB -0.172 68.684 68.868 -0.018 0.000 0.861 278 T HN 0.818 nan 8.240 nan 0.000 0.456 279 E N 1.057 121.262 120.200 0.007 0.000 2.106 279 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 279 E C 2.019 178.650 176.600 0.053 0.000 0.984 279 E CA 1.066 57.480 56.400 0.024 0.000 0.806 279 E CB -0.245 29.459 29.700 0.007 0.000 0.750 279 E HN 0.450 nan 8.360 nan 0.000 0.458 280 D N -0.159 120.261 120.400 0.034 0.000 2.144 280 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 280 D C 1.763 178.121 176.300 0.095 0.000 0.978 280 D CA 0.457 54.491 54.000 0.056 0.000 0.833 280 D CB -0.158 40.655 40.800 0.022 0.000 0.961 280 D HN 0.081 nan 8.370 nan 0.000 0.470 281 L N 0.312 121.568 121.223 0.055 0.000 2.027 281 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 281 L C 2.032 178.926 176.870 0.039 0.000 1.074 281 L CA 1.347 56.211 54.840 0.040 0.000 0.745 281 L CB -0.483 41.584 42.059 0.013 0.000 0.898 281 L HN -0.101 nan 8.230 nan 0.000 0.433 282 V N -0.780 119.156 119.914 0.037 0.000 2.343 282 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 282 V C 2.338 178.455 176.094 0.039 0.000 1.051 282 V CA 2.094 64.405 62.300 0.018 0.000 1.036 282 V CB -0.980 30.851 31.823 0.012 0.000 0.654 282 V HN 0.635 nan 8.190 nan 0.000 0.451 283 Y N 0.092 120.378 120.300 -0.023 0.000 2.128 283 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 283 Y C 2.575 178.466 175.900 -0.014 0.000 1.154 283 Y CA 2.460 60.549 58.100 -0.017 0.000 1.149 283 Y CB -0.205 38.248 38.460 -0.012 0.000 0.976 283 Y HN 0.202 nan 8.280 nan 0.000 0.505 284 M N -0.714 118.919 119.600 0.054 0.000 2.086 284 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 284 M C 1.975 178.229 176.300 -0.077 0.000 1.067 284 M CA 1.874 57.164 55.300 -0.017 0.000 1.116 284 M CB -0.301 32.327 32.600 0.047 0.000 1.348 284 M HN 0.396 nan 8.290 nan 0.000 0.407 285 L N -0.097 121.094 121.223 -0.053 0.000 2.046 285 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 285 L C 2.271 179.088 176.870 -0.089 0.000 1.077 285 L CA 1.524 56.329 54.840 -0.058 0.000 0.747 285 L CB -0.879 41.152 42.059 -0.046 0.000 0.896 285 L HN 0.393 nan 8.230 nan 0.000 0.432 286 E N 0.035 120.159 120.200 -0.127 0.000 2.153 286 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 286 E C 2.217 178.713 176.600 -0.174 0.000 0.988 286 E CA 0.982 57.296 56.400 -0.144 0.000 0.811 286 E CB -0.242 29.362 29.700 -0.159 0.000 0.746 286 E HN 0.572 nan 8.360 nan 0.000 0.466 287 G N 0.781 109.432 108.800 -0.249 0.000 2.422 287 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 287 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 287 G C 1.330 176.158 174.900 -0.120 0.000 1.140 287 G CA 0.295 45.259 45.100 -0.226 0.000 0.775 287 G HN 0.064 nan 8.290 nan 0.000 0.545 288 L N 0.660 121.827 121.223 -0.093 0.000 2.591 288 L HA 0.330 4.670 4.340 -0.000 0.000 0.228 288 L C 2.100 178.946 176.870 -0.039 0.000 1.133 288 L CA 0.578 55.386 54.840 -0.053 0.000 0.880 288 L CB -0.251 41.785 42.059 -0.038 0.000 1.033 288 L HN 0.360 nan 8.230 nan 0.000 0.450 289 G N -0.240 108.532 108.800 -0.048 0.000 2.155 289 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 289 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 289 G C 0.511 175.408 174.900 -0.006 0.000 0.983 289 G CA 0.175 45.259 45.100 -0.026 0.000 0.676 289 G HN 0.326 nan 8.290 nan 0.000 0.528 290 I N 0.826 121.388 120.570 -0.013 0.000 2.441 290 I HA 0.243 4.412 4.170 -0.000 0.000 0.287 290 I C 0.993 177.121 176.117 0.018 0.000 1.049 290 I CA -0.868 60.439 61.300 0.011 0.000 1.381 290 I CB 0.759 38.758 38.000 -0.002 0.000 1.409 290 I HN 0.292 nan 8.210 nan 0.000 0.523 291 H N 4.670 123.728 119.070 -0.020 0.000 2.803 291 H HA 0.101 4.657 4.556 -0.000 0.000 0.330 291 H C 0.790 176.108 175.328 -0.018 0.000 1.057 291 H CA 0.432 56.469 56.048 -0.018 0.000 1.458 291 H CB 0.996 30.749 29.762 -0.014 0.000 1.470 291 H HN 0.719 nan 8.280 nan 0.000 0.560 292 T N 0.353 114.492 114.554 -0.692 0.000 2.980 292 T HA 0.203 4.553 4.350 -0.000 0.000 0.252 292 T C 1.513 175.892 174.700 -0.534 0.000 0.962 292 T CA 0.292 62.132 62.100 -0.432 0.000 0.932 292 T CB -0.174 68.561 68.868 -0.222 0.000 1.188 292 T HN 0.970 nan 8.240 nan 0.000 0.500 293 G N 1.122 109.451 108.800 -0.785 0.000 2.176 293 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.252 293 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.252 293 G C -0.077 174.727 174.900 -0.159 0.000 1.024 293 G CA 0.143 45.039 45.100 -0.340 0.000 0.755 293 G HN 0.852 nan 8.290 nan 0.000 0.507 294 V N 0.792 120.607 119.914 -0.166 0.000 2.495 294 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 294 V C 0.180 176.233 176.094 -0.067 0.000 1.031 294 V CA -1.257 60.984 62.300 -0.098 0.000 0.871 294 V CB 1.901 33.670 31.823 -0.090 0.000 0.988 294 V HN 0.374 nan 8.190 nan 0.000 0.432 295 N N 3.764 122.437 118.700 -0.045 0.000 2.437 295 N HA 0.105 4.845 4.740 -0.000 0.000 0.243 295 N C 0.721 176.221 175.510 -0.016 0.000 1.041 295 N CA -0.362 52.672 53.050 -0.025 0.000 0.940 295 N CB 1.430 39.906 38.487 -0.017 0.000 1.133 295 N HN 0.656 nan 8.380 nan 0.000 0.506 296 L N 5.274 126.495 121.223 -0.004 0.000 1.971 296 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 296 L C 2.502 179.381 176.870 0.016 0.000 1.072 296 L CA 1.928 56.777 54.840 0.015 0.000 0.758 296 L CB -0.566 41.520 42.059 0.045 0.000 0.889 296 L HN 0.644 nan 8.230 nan 0.000 0.433 297 Q N -0.085 119.725 119.800 0.016 0.000 2.112 297 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 297 Q C 2.069 178.074 176.000 0.008 0.000 0.987 297 Q CA 2.068 57.880 55.803 0.014 0.000 0.858 297 Q CB -0.877 27.870 28.738 0.015 0.000 0.905 297 Q HN 0.565 nan 8.270 nan 0.000 0.420 298 K N 0.441 120.842 120.400 0.001 0.000 2.217 298 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 298 K C 2.236 178.833 176.600 -0.006 0.000 1.051 298 K CA 0.406 56.690 56.287 -0.005 0.000 0.952 298 K CB -0.041 32.450 32.500 -0.014 0.000 0.736 298 K HN 0.154 nan 8.250 nan 0.000 0.453 299 L N 1.012 122.232 121.223 -0.005 0.000 2.072 299 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 299 L C 2.010 178.887 176.870 0.011 0.000 1.079 299 L CA 1.114 55.953 54.840 -0.003 0.000 0.752 299 L CB -0.111 41.945 42.059 -0.005 0.000 0.906 299 L HN 0.211 nan 8.230 nan 0.000 0.436 300 L N -0.387 120.844 121.223 0.013 0.000 2.191 300 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 300 L C 2.389 179.276 176.870 0.029 0.000 1.103 300 L CA 1.211 56.061 54.840 0.016 0.000 0.769 300 L CB -0.353 41.713 42.059 0.012 0.000 0.908 300 L HN 0.331 nan 8.230 nan 0.000 0.438 301 E N -0.152 120.066 120.200 0.030 0.000 2.112 301 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 301 E C 2.320 178.971 176.600 0.086 0.000 0.979 301 E CA 0.945 57.373 56.400 0.047 0.000 0.814 301 E CB -0.086 29.629 29.700 0.024 0.000 0.762 301 E HN 0.491 nan 8.360 nan 0.000 0.460 302 A N 1.129 123.990 122.820 0.068 0.000 1.968 302 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 302 A C 2.339 180.014 177.584 0.152 0.000 1.169 302 A CA 1.417 53.524 52.037 0.117 0.000 0.638 302 A CB -0.823 18.211 19.000 0.057 0.000 0.812 302 A HN 0.335 nan 8.150 nan 0.000 0.446 303 G N 0.239 109.089 108.800 0.083 0.000 2.404 303 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.215 303 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.215 303 G C 1.478 176.409 174.900 0.053 0.000 1.174 303 G CA 1.266 46.399 45.100 0.054 0.000 0.780 303 G HN 0.636 nan 8.290 nan 0.000 0.537 304 N N -0.388 118.351 118.700 0.065 0.000 2.188 304 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 304 N C 1.828 177.380 175.510 0.070 0.000 1.018 304 N CA 1.059 54.140 53.050 0.051 0.000 0.858 304 N CB -0.315 38.204 38.487 0.053 0.000 0.989 304 N HN 0.246 nan 8.380 nan 0.000 0.426 305 F N 0.791 120.738 119.950 -0.005 0.000 2.069 305 F HA -0.118 4.410 4.527 0.000 0.000 0.298 305 F C 2.013 177.811 175.800 -0.003 0.000 1.113 305 F CA 1.191 59.190 58.000 -0.002 0.000 1.214 305 F CB -0.790 38.211 39.000 0.001 0.000 0.978 305 F HN 0.141 nan 8.300 nan 0.000 0.474 306 I N 0.076 120.541 120.570 -0.175 0.000 2.394 306 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 306 I C 2.212 178.202 176.117 -0.213 0.000 1.136 306 I CA 1.264 62.401 61.300 -0.272 0.000 1.425 306 I CB -1.008 36.973 38.000 -0.032 0.000 1.079 306 I HN 0.356 nan 8.210 nan 0.000 0.425 307 C N 0.068 119.293 119.300 -0.125 0.000 2.457 307 C HA -0.101 4.359 4.460 -0.000 0.000 0.278 307 C C 2.661 177.581 174.990 -0.117 0.000 1.309 307 C CA 0.665 59.625 59.018 -0.096 0.000 1.735 307 C CB -1.001 26.707 27.740 -0.053 0.000 1.992 307 C HN 0.540 nan 8.230 nan 0.000 0.493 308 Q N 0.490 120.205 119.800 -0.141 0.000 2.123 308 Q HA -0.082 4.258 4.340 -0.000 0.000 0.199 308 Q C 2.468 178.364 176.000 -0.173 0.000 0.966 308 Q CA 1.583 57.310 55.803 -0.127 0.000 0.845 308 Q CB -0.300 28.380 28.738 -0.097 0.000 0.907 308 Q HN 0.728 nan 8.270 nan 0.000 0.439 309 A N 0.417 123.058 122.820 -0.297 0.000 2.015 309 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 309 A C 1.826 179.302 177.584 -0.181 0.000 1.163 309 A CA 0.875 52.737 52.037 -0.291 0.000 0.646 309 A CB -0.125 18.575 19.000 -0.501 0.000 0.806 309 A HN 0.237 nan 8.150 nan 0.000 0.448 310 L N -0.327 120.800 121.223 -0.159 0.000 2.529 310 L HA 0.168 4.508 4.340 -0.000 0.000 0.223 310 L C 0.860 177.683 176.870 -0.078 0.000 1.113 310 L CA 0.763 55.541 54.840 -0.103 0.000 0.861 310 L CB -1.115 40.890 42.059 -0.091 0.000 1.012 310 L HN 0.674 nan 8.230 nan 0.000 0.461 311 N N 0.667 119.318 118.700 -0.082 0.000 2.738 311 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 311 N C -0.376 175.103 175.510 -0.050 0.000 1.047 311 N CA 0.578 53.592 53.050 -0.060 0.000 0.707 311 N CB -0.331 38.125 38.487 -0.050 0.000 0.937 311 N HN 0.479 nan 8.380 nan 0.000 0.545 312 R N -0.596 119.873 120.500 -0.053 0.000 2.740 312 R HA 0.506 4.846 4.340 -0.000 0.000 0.273 312 R C -1.189 175.087 176.300 -0.041 0.000 0.998 312 R CA -1.061 55.013 56.100 -0.044 0.000 0.900 312 R CB 0.602 30.876 30.300 -0.044 0.000 1.223 312 R HN -0.152 nan 8.270 nan 0.000 0.466 313 K N 1.214 121.593 120.400 -0.035 0.000 2.298 313 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 313 K C -0.030 176.551 176.600 -0.032 0.000 1.032 313 K CA -0.347 55.921 56.287 -0.032 0.000 0.958 313 K CB 1.237 33.720 32.500 -0.028 0.000 0.978 313 K HN 0.786 nan 8.250 nan 0.000 0.472 314 T N 0.580 115.115 114.554 -0.030 0.000 2.906 314 T HA -0.003 4.347 4.350 -0.000 0.000 0.320 314 T C 0.740 175.422 174.700 -0.030 0.000 1.088 314 T CA 0.142 62.225 62.100 -0.029 0.000 1.120 314 T CB 0.253 69.107 68.868 -0.024 0.000 1.000 314 T HN 0.476 nan 8.240 nan 0.000 0.550 315 S N 2.316 117.997 115.700 -0.030 0.000 2.540 315 S HA 0.194 4.664 4.470 -0.000 0.000 0.218 315 S C 0.579 175.161 174.600 -0.030 0.000 0.977 315 S CA -0.384 57.797 58.200 -0.031 0.000 0.918 315 S CB 0.293 63.472 63.200 -0.035 0.000 0.806 315 S HN 0.722 nan 8.310 nan 0.000 0.496 316 S N 2.053 117.735 115.700 -0.029 0.000 2.439 316 S HA 0.233 4.703 4.470 -0.000 0.000 0.282 316 S C 1.208 175.783 174.600 -0.042 0.000 1.170 316 S CA -0.612 57.569 58.200 -0.031 0.000 1.054 316 S CB 0.341 63.525 63.200 -0.027 0.000 0.956 316 S HN 0.062 nan 8.310 nan 0.000 0.490 317 K N 3.880 124.251 120.400 -0.049 0.000 2.097 317 K HA -0.041 4.278 4.320 -0.000 0.000 0.206 317 K C 2.021 178.563 176.600 -0.098 0.000 1.049 317 K CA 1.005 57.252 56.287 -0.065 0.000 0.933 317 K CB -0.801 31.660 32.500 -0.064 0.000 0.717 317 K HN 0.577 nan 8.250 nan 0.000 0.442 318 V N 1.681 121.522 119.914 -0.122 0.000 2.392 318 V HA -0.248 3.871 4.120 -0.000 0.000 0.249 318 V C 2.469 178.498 176.094 -0.109 0.000 1.059 318 V CA 1.964 64.160 62.300 -0.173 0.000 1.051 318 V CB -0.802 30.921 31.823 -0.166 0.000 0.658 318 V HN 0.282 nan 8.190 nan 0.000 0.455 319 A N -0.702 122.078 122.820 -0.067 0.000 1.898 319 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 319 A C 2.183 179.741 177.584 -0.043 0.000 1.181 319 A CA 1.715 53.727 52.037 -0.043 0.000 0.620 319 A CB -0.420 18.563 19.000 -0.028 0.000 0.819 319 A HN 0.622 nan 8.150 nan 0.000 0.442 320 Q N -0.668 119.103 119.800 -0.049 0.000 2.119 320 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 320 Q C 2.167 178.139 176.000 -0.047 0.000 0.972 320 Q CA 1.307 57.085 55.803 -0.043 0.000 0.847 320 Q CB -0.320 28.392 28.738 -0.042 0.000 0.903 320 Q HN 0.664 nan 8.270 nan 0.000 0.433 321 A N 0.050 122.830 122.820 -0.067 0.000 2.169 321 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 321 A C 1.757 179.305 177.584 -0.060 0.000 1.153 321 A CA 0.902 52.896 52.037 -0.070 0.000 0.756 321 A CB -0.054 18.883 19.000 -0.106 0.000 0.813 321 A HN 0.207 nan 8.150 nan 0.000 0.471 322 T N -1.405 113.116 114.554 -0.055 0.000 3.000 322 T HA 0.091 4.441 4.350 -0.000 0.000 0.233 322 T C 1.062 175.749 174.700 -0.022 0.000 1.036 322 T CA 0.920 62.999 62.100 -0.036 0.000 1.333 322 T CB -0.515 68.335 68.868 -0.031 0.000 1.048 322 T HN 0.471 nan 8.240 nan 0.000 0.425 323 C N 0.000 119.290 119.300 -0.017 0.000 2.653 323 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 323 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 323 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568