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 3mp4_1_C DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPMDGLQNE 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 0.000 174.697 174.700 -0.005 0.000 1.109 28 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 28 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 29 L N 3.463 124.684 121.223 -0.003 0.000 2.499 29 L HA 0.382 4.722 4.340 0.000 0.000 0.273 29 L C -1.644 175.227 176.870 0.002 0.000 1.195 29 L CA -1.411 53.428 54.840 -0.001 0.000 0.882 29 L CB -0.000 42.059 42.059 -0.000 0.000 1.133 29 L HN 0.546 nan 8.230 nan 0.000 0.483 30 P HA 0.133 nan 4.420 nan 0.000 0.277 30 P C -0.457 176.852 177.300 0.016 0.000 1.240 30 P CA -0.536 62.569 63.100 0.009 0.000 0.798 30 P CB 1.108 32.814 31.700 0.010 0.000 0.979 31 K N 0.780 121.193 120.400 0.021 0.000 2.432 31 K HA 0.008 4.328 4.320 0.000 0.000 0.196 31 K C 0.951 177.587 176.600 0.059 0.000 1.038 31 K CA 0.675 56.979 56.287 0.029 0.000 0.986 31 K CB 0.081 32.593 32.500 0.019 0.000 0.782 31 K HN 0.531 nan 8.250 nan 0.000 0.485 32 R N -0.764 119.773 120.500 0.062 0.000 2.668 32 R HA 0.518 4.858 4.340 0.000 0.000 0.272 32 R C -1.389 174.945 176.300 0.056 0.000 1.019 32 R CA -0.878 55.282 56.100 0.099 0.000 0.894 32 R CB 1.594 31.982 30.300 0.146 0.000 1.228 32 R HN -0.260 nan 8.270 nan 0.000 0.460 33 V N 1.644 121.578 119.914 0.034 0.000 2.709 33 V HA 0.397 4.517 4.120 0.000 0.000 0.308 33 V C -0.633 175.458 176.094 -0.005 0.000 1.062 33 V CA -0.900 61.406 62.300 0.009 0.000 0.901 33 V CB 2.197 34.017 31.823 -0.006 0.000 1.003 33 V HN 0.698 nan 8.190 nan 0.000 0.425 34 K N 5.145 125.547 120.400 0.004 0.000 2.268 34 K HA 0.511 4.831 4.320 0.000 0.000 0.276 34 K C -0.834 175.759 176.600 -0.011 0.000 1.080 34 K CA -0.381 55.906 56.287 -0.000 0.000 0.910 34 K CB 0.593 33.106 32.500 0.021 0.000 1.163 34 K HN 0.621 nan 8.250 nan 0.000 0.465 35 I N 4.469 125.023 120.570 -0.027 0.000 2.371 35 I HA 0.072 4.242 4.170 0.000 0.000 0.290 35 I C -0.079 176.023 176.117 -0.026 0.000 1.028 35 I CA -0.756 60.530 61.300 -0.024 0.000 1.345 35 I CB 1.569 39.551 38.000 -0.030 0.000 1.407 35 I HN 0.205 nan 8.210 nan 0.000 0.501 36 V N 6.174 126.075 119.914 -0.022 0.000 2.318 36 V HA 0.123 4.243 4.120 0.000 0.000 0.271 36 V C 0.193 176.266 176.094 -0.034 0.000 1.030 36 V CA -0.558 61.725 62.300 -0.028 0.000 0.844 36 V CB 1.191 32.999 31.823 -0.025 0.000 1.015 36 V HN 0.631 nan 8.190 nan 0.000 0.460 37 E N 4.520 124.702 120.200 -0.031 0.000 2.166 37 E HA 0.176 4.526 4.350 0.000 0.000 0.279 37 E C 0.464 177.053 176.600 -0.018 0.000 1.095 37 E CA -0.199 56.189 56.400 -0.020 0.000 0.888 37 E CB 1.235 30.924 29.700 -0.017 0.000 1.041 37 E HN 0.528 nan 8.360 nan 0.000 0.414 38 V N 2.629 122.527 119.914 -0.027 0.000 3.376 38 V HA 0.404 4.524 4.120 0.000 0.000 0.313 38 V C 1.436 177.532 176.094 0.003 0.000 1.393 38 V CA 0.420 62.700 62.300 -0.032 0.000 1.125 38 V CB 0.171 31.929 31.823 -0.109 0.000 1.037 38 V HN 0.579 nan 8.190 nan 0.000 0.440 39 G N 2.522 111.331 108.800 0.016 0.000 2.514 39 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 39 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 39 G C 0.243 175.158 174.900 0.025 0.000 1.198 39 G CA 1.615 46.730 45.100 0.024 0.000 0.780 39 G HN 0.617 nan 8.290 nan 0.000 0.565 40 P HA -0.098 nan 4.420 nan 0.000 0.216 40 P C 1.845 179.159 177.300 0.023 0.000 1.150 40 P CA 1.280 64.400 63.100 0.035 0.000 0.837 40 P CB 0.011 31.743 31.700 0.052 0.000 0.786 41 M N 0.308 119.920 119.600 0.020 0.000 2.257 41 M HA -0.006 4.474 4.480 0.000 0.000 0.229 41 M C 1.998 178.296 176.300 -0.003 0.000 1.199 41 M CA 1.556 56.860 55.300 0.008 0.000 1.186 41 M CB -1.665 30.940 32.600 0.008 0.000 1.164 41 M HN -0.173 nan 8.290 nan 0.000 0.456 42 D N -0.588 119.808 120.400 -0.008 0.000 2.182 42 D HA -0.133 4.507 4.640 0.000 0.000 0.201 42 D C 1.579 177.899 176.300 0.034 0.000 0.986 42 D CA 1.508 55.517 54.000 0.016 0.000 0.847 42 D CB 0.128 40.957 40.800 0.047 0.000 0.942 42 D HN 0.563 nan 8.370 nan 0.000 0.467 43 G N 0.997 109.812 108.800 0.024 0.000 2.454 43 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 43 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 43 G C 1.629 176.530 174.900 0.002 0.000 1.217 43 G CA 0.106 45.214 45.100 0.014 0.000 0.799 43 G HN 0.214 nan 8.290 nan 0.000 0.538 44 L N 1.114 122.339 121.223 0.003 0.000 2.201 44 L HA -0.025 4.315 4.340 0.000 0.000 0.212 44 L C 2.723 179.591 176.870 -0.002 0.000 1.105 44 L CA 1.450 56.288 54.840 -0.004 0.000 0.775 44 L CB -1.237 40.820 42.059 -0.003 0.000 0.913 44 L HN 0.466 nan 8.230 nan 0.000 0.440 45 Q N 0.624 120.425 119.800 0.002 0.000 2.170 45 Q HA -0.205 4.135 4.340 0.000 0.000 0.203 45 Q C 0.811 176.817 176.000 0.009 0.000 0.976 45 Q CA 1.839 57.646 55.803 0.006 0.000 0.858 45 Q CB 0.147 28.885 28.738 -0.001 0.000 0.907 45 Q HN 0.457 nan 8.270 nan 0.000 0.433 46 N N 0.257 118.960 118.700 0.006 0.000 2.238 46 N HA 0.090 4.830 4.740 0.000 0.000 0.222 46 N C -1.140 174.363 175.510 -0.011 0.000 1.133 46 N CA -0.102 52.950 53.050 0.003 0.000 0.854 46 N CB 0.808 39.300 38.487 0.008 0.000 1.041 46 N HN 0.151 nan 8.380 nan 0.000 0.510 47 E N 0.588 120.780 120.200 -0.013 0.000 2.301 47 E HA 0.224 4.574 4.350 0.000 0.000 0.275 47 E C 0.737 177.325 176.600 -0.020 0.000 1.030 47 E CA -0.366 56.021 56.400 -0.021 0.000 0.852 47 E CB 0.815 30.501 29.700 -0.023 0.000 1.060 47 E HN -0.208 nan 8.360 nan 0.000 0.401 48 K N 1.954 122.339 120.400 -0.024 0.000 1.990 48 K HA -0.136 4.185 4.320 0.000 0.000 0.225 48 K C 0.510 177.097 176.600 -0.021 0.000 1.053 48 K CA 1.789 58.063 56.287 -0.023 0.000 0.982 48 K CB -0.426 32.058 32.500 -0.026 0.000 0.734 48 K HN 0.550 nan 8.250 nan 0.000 0.448 49 N N -0.059 118.626 118.700 -0.026 0.000 2.364 49 N HA 0.166 4.907 4.740 0.000 0.000 0.264 49 N C -0.340 175.154 175.510 -0.026 0.000 1.263 49 N CA -0.280 52.754 53.050 -0.026 0.000 0.959 49 N CB 0.657 39.124 38.487 -0.033 0.000 1.204 49 N HN 0.197 nan 8.380 nan 0.000 0.550 50 I N 0.862 121.416 120.570 -0.027 0.000 2.448 50 I HA 0.173 4.343 4.170 0.000 0.000 0.281 50 I C -0.001 176.096 176.117 -0.034 0.000 1.027 50 I CA -0.803 60.480 61.300 -0.027 0.000 1.111 50 I CB 0.761 38.748 38.000 -0.022 0.000 1.236 50 I HN 0.261 nan 8.210 nan 0.000 0.452 51 V N 4.031 123.922 119.914 -0.038 0.000 3.376 51 V HA 0.421 4.541 4.120 0.000 0.000 0.303 51 V C 0.758 176.833 176.094 -0.033 0.000 1.100 51 V CA 0.186 62.459 62.300 -0.045 0.000 1.126 51 V CB 0.901 32.691 31.823 -0.055 0.000 1.085 51 V HN 0.873 nan 8.190 nan 0.000 0.480 52 S N 1.553 117.236 115.700 -0.028 0.000 2.634 52 S HA 0.218 4.689 4.470 0.000 0.000 0.261 52 S C 0.981 175.576 174.600 -0.007 0.000 1.271 52 S CA 0.240 58.429 58.200 -0.018 0.000 0.985 52 S CB 0.759 63.953 63.200 -0.009 0.000 0.968 52 S HN 0.910 nan 8.310 nan 0.000 0.568 53 T N 2.288 116.835 114.554 -0.010 0.000 2.812 53 T HA 0.076 4.426 4.350 0.000 0.000 0.264 53 T C -0.881 173.829 174.700 0.018 0.000 1.042 53 T CA 1.091 63.186 62.100 -0.009 0.000 1.140 53 T CB -1.256 67.596 68.868 -0.027 0.000 0.870 53 T HN 0.664 nan 8.240 nan 0.000 0.445 54 P HA 0.043 nan 4.420 nan 0.000 0.220 54 P C 1.526 178.892 177.300 0.110 0.000 1.148 54 P CA 0.653 63.784 63.100 0.051 0.000 0.803 54 P CB -0.143 31.584 31.700 0.046 0.000 0.782 55 V N 1.069 121.056 119.914 0.122 0.000 2.283 55 V HA -0.192 3.928 4.120 0.000 0.000 0.243 55 V C 2.687 178.909 176.094 0.214 0.000 1.039 55 V CA 1.827 64.255 62.300 0.214 0.000 1.016 55 V CB -1.037 30.814 31.823 0.046 0.000 0.650 55 V HN 0.096 nan 8.190 nan 0.000 0.449 56 K N 0.060 120.520 120.400 0.099 0.000 2.001 56 K HA -0.185 4.135 4.320 0.000 0.000 0.214 56 K C 2.054 178.703 176.600 0.081 0.000 1.050 56 K CA 2.022 58.354 56.287 0.076 0.000 0.934 56 K CB -0.490 32.026 32.500 0.027 0.000 0.718 56 K HN 0.363 nan 8.250 nan 0.000 0.443 57 I N 1.375 121.979 120.570 0.056 0.000 2.151 57 I HA -0.356 3.815 4.170 0.000 0.000 0.243 57 I C 2.666 178.804 176.117 0.036 0.000 1.080 57 I CA 1.435 62.754 61.300 0.032 0.000 1.339 57 I CB -0.330 37.680 38.000 0.016 0.000 1.039 57 I HN 0.213 nan 8.210 nan 0.000 0.409 58 K N 0.895 121.328 120.400 0.054 0.000 2.002 58 K HA -0.239 4.081 4.320 0.000 0.000 0.209 58 K C 2.240 178.822 176.600 -0.030 0.000 1.048 58 K CA 1.611 57.881 56.287 -0.029 0.000 0.930 58 K CB -0.259 32.160 32.500 -0.135 0.000 0.714 58 K HN 0.098 nan 8.250 nan 0.000 0.438 59 L N 2.032 123.327 121.223 0.121 0.000 1.991 59 L HA -0.255 4.085 4.340 0.000 0.000 0.221 59 L C 2.072 178.979 176.870 0.061 0.000 1.079 59 L CA 1.849 56.779 54.840 0.149 0.000 0.778 59 L CB -0.545 41.645 42.059 0.219 0.000 0.893 59 L HN 0.285 nan 8.230 nan 0.000 0.437 60 I N -0.363 120.244 120.570 0.062 0.000 2.145 60 I HA -0.365 3.805 4.170 0.000 0.000 0.244 60 I C 2.207 178.339 176.117 0.025 0.000 1.075 60 I CA 1.704 63.038 61.300 0.057 0.000 1.332 60 I CB -0.785 37.250 38.000 0.059 0.000 1.033 60 I HN 0.393 nan 8.210 nan 0.000 0.410 61 D N 0.584 120.992 120.400 0.013 0.000 2.104 61 D HA -0.209 4.431 4.640 0.000 0.000 0.194 61 D C 2.286 178.568 176.300 -0.030 0.000 0.994 61 D CA 1.522 55.541 54.000 0.031 0.000 0.830 61 D CB -0.211 40.619 40.800 0.050 0.000 0.959 61 D HN 0.347 nan 8.370 nan 0.000 0.452 62 M N -0.016 119.555 119.600 -0.048 0.000 2.117 62 M HA -0.109 4.371 4.480 0.000 0.000 0.262 62 M C 2.298 178.555 176.300 -0.072 0.000 1.065 62 M CA 0.892 56.156 55.300 -0.061 0.000 1.114 62 M CB -0.114 32.440 32.600 -0.076 0.000 1.361 62 M HN 0.002 nan 8.290 nan 0.000 0.408 63 L N -0.931 120.257 121.223 -0.058 0.000 2.083 63 L HA -0.210 4.130 4.340 0.000 0.000 0.209 63 L C 2.487 179.263 176.870 -0.158 0.000 1.083 63 L CA 0.970 55.770 54.840 -0.067 0.000 0.752 63 L CB -0.679 41.366 42.059 -0.023 0.000 0.899 63 L HN 0.260 nan 8.230 nan 0.000 0.433 64 S N -0.236 115.295 115.700 -0.282 0.000 2.368 64 S HA -0.182 4.288 4.470 0.000 0.000 0.225 64 S C 1.782 176.018 174.600 -0.608 0.000 1.030 64 S CA 1.300 59.114 58.200 -0.644 0.000 0.999 64 S CB -0.207 62.159 63.200 -1.390 0.000 0.844 64 S HN 0.495 nan 8.310 nan 0.000 0.459 65 E N 1.455 121.434 120.200 -0.369 0.000 2.204 65 E HA -0.025 4.325 4.350 0.000 0.000 0.194 65 E C 2.120 178.691 176.600 -0.050 0.000 0.989 65 E CA 0.867 57.219 56.400 -0.080 0.000 0.824 65 E CB -0.209 29.513 29.700 0.035 0.000 0.756 65 E HN 0.525 nan 8.360 nan 0.000 0.477 66 A N 0.231 123.005 122.820 -0.078 0.000 2.119 66 A HA 0.158 4.478 4.320 0.000 0.000 0.217 66 A C 1.927 179.482 177.584 -0.048 0.000 1.153 66 A CA 1.303 53.314 52.037 -0.044 0.000 0.692 66 A CB -0.111 18.866 19.000 -0.038 0.000 0.799 66 A HN 0.390 nan 8.150 nan 0.000 0.458 67 G N -2.109 106.643 108.800 -0.080 0.000 2.428 67 G HA2 -0.132 3.828 3.960 0.000 0.000 0.199 67 G HA3 -0.132 3.828 3.960 0.000 0.000 0.199 67 G C 0.078 174.926 174.900 -0.087 0.000 1.005 67 G CA -0.180 44.882 45.100 -0.064 0.000 0.671 67 G HN 0.274 nan 8.290 nan 0.000 0.485 68 L N 2.247 123.410 121.223 -0.100 0.000 2.795 68 L HA -0.006 4.334 4.340 0.000 0.000 0.290 68 L C 1.892 178.686 176.870 -0.125 0.000 1.206 68 L CA 1.674 56.452 54.840 -0.103 0.000 0.919 68 L CB 0.668 42.666 42.059 -0.101 0.000 1.227 68 L HN 0.401 nan 8.230 nan 0.000 0.483 69 S N 3.194 118.835 115.700 -0.098 0.000 2.436 69 S HA 0.060 4.530 4.470 0.000 0.000 0.228 69 S C 0.470 174.986 174.600 -0.141 0.000 1.014 69 S CA 0.114 58.258 58.200 -0.094 0.000 0.950 69 S CB 0.337 63.511 63.200 -0.044 0.000 0.784 69 S HN 0.398 nan 8.310 nan 0.000 0.504 70 V N 2.067 121.900 119.914 -0.134 0.000 2.668 70 V HA 0.523 4.643 4.120 0.000 0.000 0.304 70 V C -1.099 174.917 176.094 -0.130 0.000 1.071 70 V CA -0.701 61.511 62.300 -0.147 0.000 0.894 70 V CB 1.836 33.628 31.823 -0.053 0.000 1.008 70 V HN 0.231 nan 8.190 nan 0.000 0.425 71 I N 2.972 123.445 120.570 -0.161 0.000 2.468 71 I HA 0.384 4.554 4.170 0.000 0.000 0.284 71 I C 0.100 176.246 176.117 0.050 0.000 1.038 71 I CA -0.422 60.855 61.300 -0.039 0.000 1.083 71 I CB 2.020 40.032 38.000 0.021 0.000 1.223 71 I HN 0.679 nan 8.210 nan 0.000 0.443 72 E N 4.526 124.752 120.200 0.043 0.000 2.161 72 E HA 0.057 4.407 4.350 0.000 0.000 0.263 72 E C 0.452 177.110 176.600 0.096 0.000 1.185 72 E CA 0.067 56.506 56.400 0.066 0.000 0.938 72 E CB 0.753 30.465 29.700 0.021 0.000 1.023 72 E HN 0.635 nan 8.360 nan 0.000 0.433 73 T N 2.656 117.299 114.554 0.148 0.000 2.701 73 T HA -0.059 4.291 4.350 0.000 0.000 0.263 73 T C 0.684 175.437 174.700 0.089 0.000 1.040 73 T CA 1.368 63.554 62.100 0.144 0.000 1.147 73 T CB 0.066 69.046 68.868 0.188 0.000 0.865 73 T HN 0.542 nan 8.240 nan 0.000 0.426 74 T N -0.556 114.055 114.554 0.095 0.000 2.722 74 T HA 0.399 4.749 4.350 0.000 0.000 0.314 74 T C -2.028 172.700 174.700 0.047 0.000 1.675 74 T CA -0.664 61.454 62.100 0.030 0.000 1.003 74 T CB 1.577 70.416 68.868 -0.048 0.000 1.602 74 T HN 0.004 nan 8.240 nan 0.000 0.496 75 S N 1.580 117.270 115.700 -0.016 0.000 2.498 75 S HA 0.570 5.040 4.470 0.000 0.000 0.324 75 S C -0.644 173.867 174.600 -0.147 0.000 1.071 75 S CA -0.592 57.616 58.200 0.012 0.000 1.113 75 S CB -0.352 62.848 63.200 0.000 0.000 0.976 75 S HN 0.493 nan 8.310 nan 0.000 0.462 76 F N 4.872 124.693 119.950 -0.214 0.000 2.685 76 F HA 0.267 4.794 4.527 0.000 0.000 0.349 76 F C 0.475 176.058 175.800 -0.362 0.000 1.294 76 F CA 0.063 57.707 58.000 -0.594 0.000 1.201 76 F CB 0.228 39.026 39.000 -0.337 0.000 1.615 76 F HN 0.326 nan 8.300 nan 0.000 0.674 77 V N 2.146 121.928 119.914 -0.220 0.000 2.735 77 V HA 0.476 4.596 4.120 0.000 0.000 0.310 77 V C -0.025 176.072 176.094 0.006 0.000 1.061 77 V CA -0.901 61.400 62.300 0.001 0.000 0.913 77 V CB 1.984 33.872 31.823 0.108 0.000 1.005 77 V HN 0.475 nan 8.190 nan 0.000 0.428 78 S N 5.715 121.377 115.700 -0.064 0.000 3.074 78 S HA 0.050 4.520 4.470 0.000 0.000 0.359 78 S C -1.758 172.751 174.600 -0.152 0.000 1.207 78 S CA 0.293 58.384 58.200 -0.181 0.000 1.061 78 S CB 0.204 63.085 63.200 -0.533 0.000 0.769 78 S HN 0.788 nan 8.310 nan 0.000 0.512 79 P HA -0.107 nan 4.420 nan 0.000 0.229 79 P C 1.244 178.481 177.300 -0.105 0.000 1.150 79 P CA 0.695 63.766 63.100 -0.049 0.000 0.765 79 P CB 0.107 31.774 31.700 -0.055 0.000 0.783 80 K N -0.611 119.637 120.400 -0.254 0.000 1.977 80 K HA -0.157 4.163 4.320 0.000 0.000 0.218 80 K C 1.751 178.266 176.600 -0.141 0.000 1.051 80 K CA 1.561 57.651 56.287 -0.330 0.000 0.953 80 K CB -1.232 30.808 32.500 -0.767 0.000 0.727 80 K HN 0.366 nan 8.250 nan 0.000 0.445 81 W N 0.245 121.566 121.300 0.036 0.000 2.942 81 W HA 0.205 4.865 4.660 0.000 0.000 0.263 81 W C 0.884 177.417 176.519 0.022 0.000 1.296 81 W CA -0.420 56.941 57.345 0.027 0.000 1.504 81 W CB -0.443 29.036 29.460 0.032 0.000 1.096 81 W HN -0.192 nan 8.180 nan 0.000 0.639 82 V N 4.936 124.957 119.914 0.178 0.000 2.326 82 V HA 0.191 4.311 4.120 0.000 0.000 0.254 82 V C -0.931 175.198 176.094 0.058 0.000 1.022 82 V CA -1.817 60.555 62.300 0.120 0.000 1.074 82 V CB 0.884 32.782 31.823 0.125 0.000 1.305 82 V HN -0.303 nan 8.190 nan 0.000 0.506 83 P HA -0.231 nan 4.420 nan 0.000 0.216 83 P C 1.401 178.699 177.300 -0.005 0.000 1.150 83 P CA 1.331 64.436 63.100 0.007 0.000 0.837 83 P CB 0.166 31.872 31.700 0.009 0.000 0.786 84 Q N -1.260 118.544 119.800 0.006 0.000 2.364 84 Q HA -0.077 4.263 4.340 0.000 0.000 0.209 84 Q C 1.515 177.510 176.000 -0.009 0.000 0.977 84 Q CA 1.142 56.942 55.803 -0.005 0.000 0.885 84 Q CB -0.738 28.000 28.738 0.000 0.000 0.941 84 Q HN 0.320 nan 8.270 nan 0.000 0.464 85 M N -0.231 119.372 119.600 0.006 0.000 2.347 85 M HA 0.232 4.712 4.480 0.000 0.000 0.302 85 M C 1.510 177.824 176.300 0.022 0.000 1.051 85 M CA 0.485 55.795 55.300 0.017 0.000 0.988 85 M CB 0.486 33.113 32.600 0.045 0.000 1.475 85 M HN 0.254 nan 8.290 nan 0.000 0.530 86 G N 1.963 110.737 108.800 -0.044 0.000 2.462 86 G HA2 -0.225 3.736 3.960 0.000 0.000 0.220 86 G HA3 -0.225 3.736 3.960 0.000 0.000 0.220 86 G C 0.717 175.342 174.900 -0.459 0.000 1.121 86 G CA 1.188 46.190 45.100 -0.164 0.000 0.758 86 G HN 0.583 nan 8.290 nan 0.000 0.559 87 D N 0.162 120.368 120.400 -0.324 0.000 2.319 87 D HA 0.024 4.664 4.640 0.000 0.000 0.230 87 D C 1.617 177.693 176.300 -0.372 0.000 1.094 87 D CA 0.284 54.088 54.000 -0.327 0.000 0.856 87 D CB -0.834 39.867 40.800 -0.166 0.000 0.915 87 D HN 0.585 nan 8.370 nan 0.000 0.517 88 H N -0.713 118.192 119.070 -0.275 0.000 2.362 88 H HA -0.180 4.376 4.556 0.000 0.000 0.294 88 H C 1.424 176.399 175.328 -0.588 0.000 1.113 88 H CA 2.062 57.804 56.048 -0.509 0.000 1.253 88 H CB -1.321 27.963 29.762 -0.797 0.000 1.363 88 H HN 0.021 nan 8.280 nan 0.000 0.494 89 T N 1.559 115.948 114.554 -0.274 0.000 2.588 89 T HA -0.190 4.160 4.350 0.000 0.000 0.261 89 T C 1.850 176.583 174.700 0.055 0.000 1.069 89 T CA 1.740 63.900 62.100 0.099 0.000 1.172 89 T CB -0.273 68.702 68.868 0.177 0.000 0.863 89 T HN 0.735 nan 8.240 nan 0.000 0.408 90 E N 1.655 121.838 120.200 -0.029 0.000 2.267 90 E HA -0.095 4.255 4.350 0.000 0.000 0.197 90 E C 2.215 178.803 176.600 -0.020 0.000 0.998 90 E CA 0.791 57.180 56.400 -0.018 0.000 0.830 90 E CB -0.875 28.799 29.700 -0.042 0.000 0.751 90 E HN 0.365 nan 8.360 nan 0.000 0.491 91 V N 1.404 121.291 119.914 -0.044 0.000 2.323 91 V HA -0.223 3.897 4.120 0.000 0.000 0.244 91 V C 2.490 178.585 176.094 0.001 0.000 1.041 91 V CA 1.517 63.798 62.300 -0.031 0.000 1.025 91 V CB -0.622 31.171 31.823 -0.051 0.000 0.656 91 V HN 0.188 nan 8.190 nan 0.000 0.451 92 L N 0.691 121.940 121.223 0.044 0.000 1.989 92 L HA -0.204 4.136 4.340 0.000 0.000 0.211 92 L C 2.377 179.279 176.870 0.052 0.000 1.071 92 L CA 2.074 56.975 54.840 0.101 0.000 0.749 92 L CB -0.763 41.468 42.059 0.286 0.000 0.890 92 L HN 0.261 nan 8.230 nan 0.000 0.431 93 K N -0.821 119.617 120.400 0.064 0.000 2.211 93 K HA 0.007 4.327 4.320 0.000 0.000 0.203 93 K C 1.946 178.544 176.600 -0.003 0.000 1.050 93 K CA 0.925 57.230 56.287 0.030 0.000 0.945 93 K CB -0.561 31.963 32.500 0.041 0.000 0.732 93 K HN 0.538 nan 8.250 nan 0.000 0.451 94 G N 2.424 111.219 108.800 -0.008 0.000 2.448 94 G HA2 -0.051 3.909 3.960 0.000 0.000 0.218 94 G HA3 -0.051 3.909 3.960 0.000 0.000 0.218 94 G C 0.926 175.805 174.900 -0.035 0.000 1.135 94 G CA 0.143 45.232 45.100 -0.019 0.000 0.784 94 G HN 0.319 nan 8.290 nan 0.000 0.543 95 I N -1.655 118.878 120.570 -0.062 0.000 3.079 95 I HA 0.391 4.561 4.170 0.000 0.000 0.295 95 I C 0.213 176.262 176.117 -0.113 0.000 1.094 95 I CA -0.920 60.321 61.300 -0.098 0.000 1.295 95 I CB 0.573 38.460 38.000 -0.189 0.000 1.443 95 I HN 0.012 nan 8.210 nan 0.000 0.607 96 Q N 1.858 121.617 119.800 -0.068 0.000 2.414 96 Q HA 0.368 4.708 4.340 0.000 0.000 0.206 96 Q C -0.852 175.102 176.000 -0.078 0.000 1.058 96 Q CA -0.642 55.147 55.803 -0.023 0.000 1.025 96 Q CB 0.547 29.340 28.738 0.092 0.000 1.196 96 Q HN 0.442 nan 8.270 nan 0.000 0.586 97 K N 1.455 121.872 120.400 0.027 0.000 2.752 97 K HA 0.292 4.612 4.320 0.000 0.000 0.199 97 K C -1.213 175.559 176.600 0.286 0.000 1.069 97 K CA -0.240 56.137 56.287 0.150 0.000 1.033 97 K CB 0.298 32.842 32.500 0.074 0.000 1.229 97 K HN 0.340 nan 8.250 nan 0.000 0.572 98 F N 1.961 122.056 119.950 0.241 0.000 2.589 98 F HA 0.113 4.640 4.527 0.000 0.000 0.352 98 F C -1.287 174.591 175.800 0.129 0.000 1.168 98 F CA -1.453 56.648 58.000 0.168 0.000 1.353 98 F CB -0.305 38.801 39.000 0.177 0.000 1.116 98 F HN 0.181 nan 8.300 nan 0.000 0.608 99 P HA 0.198 nan 4.420 nan 0.000 0.264 99 P C 0.440 177.814 177.300 0.123 0.000 1.229 99 P CA 0.773 63.951 63.100 0.130 0.000 0.780 99 P CB 0.313 32.061 31.700 0.081 0.000 0.808 100 G N 3.189 112.043 108.800 0.089 0.000 2.155 100 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 100 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 100 G C 0.108 175.020 174.900 0.020 0.000 0.983 100 G CA -0.385 44.745 45.100 0.050 0.000 0.676 100 G HN 0.490 nan 8.290 nan 0.000 0.528 101 I N 0.940 121.526 120.570 0.026 0.000 2.377 101 I HA 0.274 4.444 4.170 0.000 0.000 0.293 101 I C 0.183 176.124 176.117 -0.294 0.000 0.987 101 I CA -0.709 60.507 61.300 -0.141 0.000 1.185 101 I CB 1.277 39.187 38.000 -0.151 0.000 1.341 101 I HN 0.097 nan 8.210 nan 0.000 0.455 102 N N 5.609 124.090 118.700 -0.365 0.000 2.456 102 N HA 0.359 5.099 4.740 0.000 0.000 0.288 102 N C -1.457 173.750 175.510 -0.506 0.000 1.059 102 N CA -0.548 52.331 53.050 -0.286 0.000 0.946 102 N CB 1.362 39.784 38.487 -0.109 0.000 1.150 102 N HN 0.448 nan 8.380 nan 0.000 0.479 103 Y N 1.241 121.575 120.300 0.057 0.000 2.747 103 Y HA 0.271 4.821 4.550 0.000 0.000 0.362 103 Y C -2.045 173.902 175.900 0.078 0.000 1.026 103 Y CA -2.008 56.130 58.100 0.063 0.000 1.135 103 Y CB 0.355 38.857 38.460 0.069 0.000 1.175 103 Y HN 0.388 nan 8.280 nan 0.000 0.643 104 P HA 0.158 nan 4.420 nan 0.000 0.269 104 P C -0.520 176.882 177.300 0.170 0.000 1.215 104 P CA 0.180 63.369 63.100 0.148 0.000 0.780 104 P CB 2.093 33.867 31.700 0.124 0.000 0.898 105 V N -0.726 119.296 119.914 0.180 0.000 2.932 105 V HA 0.381 4.501 4.120 0.000 0.000 0.307 105 V C -0.126 176.099 176.094 0.219 0.000 1.147 105 V CA -1.304 61.128 62.300 0.221 0.000 0.951 105 V CB 1.317 33.344 31.823 0.340 0.000 1.031 105 V HN 0.200 nan 8.190 nan 0.000 0.426 106 L N 2.900 124.250 121.223 0.212 0.000 2.479 106 L HA 0.613 4.953 4.340 0.000 0.000 0.270 106 L C 1.106 178.141 176.870 0.275 0.000 1.236 106 L CA 1.548 56.516 54.840 0.214 0.000 0.823 106 L CB 0.916 43.061 42.059 0.142 0.000 1.098 106 L HN 1.186 nan 8.230 nan 0.000 0.500 107 T N -3.009 111.720 114.554 0.292 0.000 3.824 107 T HA 0.210 4.560 4.350 0.000 0.000 0.232 107 T C -1.902 172.989 174.700 0.319 0.000 0.927 107 T CA -0.753 61.524 62.100 0.294 0.000 1.620 107 T CB 0.447 69.513 68.868 0.331 0.000 0.762 107 T HN 0.422 nan 8.240 nan 0.000 0.619 108 P HA -0.181 nan 4.420 nan 0.000 0.217 108 P C 0.206 177.686 177.300 0.301 0.000 1.148 108 P CA 1.504 64.895 63.100 0.484 0.000 0.834 108 P CB -0.030 32.036 31.700 0.609 0.000 0.783 109 N N -2.559 116.298 118.700 0.262 0.000 2.629 109 N HA 0.189 4.929 4.740 0.000 0.000 0.279 109 N C 0.439 176.069 175.510 0.200 0.000 1.344 109 N CA -0.954 52.221 53.050 0.209 0.000 0.789 109 N CB -0.061 38.536 38.487 0.184 0.000 1.508 109 N HN -0.287 nan 8.380 nan 0.000 0.516 110 L N 0.285 121.601 121.223 0.154 0.000 2.046 110 L HA 0.038 4.378 4.340 0.000 0.000 0.208 110 L C 1.654 178.667 176.870 0.239 0.000 1.077 110 L CA 1.928 56.862 54.840 0.157 0.000 0.747 110 L CB -0.731 41.382 42.059 0.090 0.000 0.896 110 L HN 0.650 nan 8.230 nan 0.000 0.432 111 K N -0.759 119.741 120.400 0.167 0.000 2.001 111 K HA -0.073 4.247 4.320 0.000 0.000 0.208 111 K C 2.025 178.700 176.600 0.125 0.000 1.048 111 K CA 1.248 57.616 56.287 0.134 0.000 0.932 111 K CB -0.861 31.698 32.500 0.099 0.000 0.715 111 K HN 0.515 nan 8.250 nan 0.000 0.437 112 G N 1.347 110.233 108.800 0.143 0.000 2.475 112 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 112 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 112 G C 1.362 176.297 174.900 0.057 0.000 1.125 112 G CA 0.770 45.948 45.100 0.130 0.000 0.755 112 G HN 0.307 nan 8.290 nan 0.000 0.565 113 F N 1.457 121.393 119.950 -0.023 0.000 2.060 113 F HA -0.008 4.519 4.527 0.000 0.000 0.295 113 F C 2.556 178.273 175.800 -0.139 0.000 1.120 113 F CA 1.936 59.887 58.000 -0.081 0.000 1.205 113 F CB -0.264 38.730 39.000 -0.011 0.000 0.986 113 F HN 0.198 nan 8.300 nan 0.000 0.470 114 E N 0.844 120.981 120.200 -0.106 0.000 2.108 114 E HA -0.289 4.061 4.350 0.000 0.000 0.203 114 E C 2.196 178.605 176.600 -0.319 0.000 1.022 114 E CA 1.937 58.207 56.400 -0.217 0.000 0.823 114 E CB -0.796 28.919 29.700 0.025 0.000 0.744 114 E HN 0.525 nan 8.360 nan 0.000 0.456 115 A N 0.590 123.270 122.820 -0.233 0.000 1.841 115 A HA -0.160 4.160 4.320 0.000 0.000 0.216 115 A C 2.468 179.764 177.584 -0.481 0.000 1.199 115 A CA 2.686 54.598 52.037 -0.208 0.000 0.621 115 A CB -1.331 17.669 19.000 -0.001 0.000 0.835 115 A HN 0.399 nan 8.150 nan 0.000 0.445 116 A N -0.737 121.453 122.820 -1.051 0.000 2.024 116 A HA -0.002 4.318 4.320 0.000 0.000 0.220 116 A C 2.164 179.344 177.584 -0.673 0.000 1.164 116 A CA 1.883 53.084 52.037 -1.392 0.000 0.643 116 A CB -0.907 17.081 19.000 -1.687 0.000 0.806 116 A HN 0.487 nan 8.150 nan 0.000 0.451 117 V N -0.490 119.021 119.914 -0.671 0.000 2.358 117 V HA -0.208 3.912 4.120 0.000 0.000 0.246 117 V C 2.958 178.880 176.094 -0.287 0.000 1.047 117 V CA 1.849 63.834 62.300 -0.524 0.000 1.035 117 V CB -1.258 30.167 31.823 -0.663 0.000 0.658 117 V HN 0.590 nan 8.190 nan 0.000 0.452 118 A N 0.137 122.810 122.820 -0.244 0.000 1.968 118 A HA 0.084 4.404 4.320 0.000 0.000 0.217 118 A C 2.292 179.826 177.584 -0.083 0.000 1.169 118 A CA 1.453 53.414 52.037 -0.127 0.000 0.638 118 A CB -0.608 18.339 19.000 -0.089 0.000 0.812 118 A HN 0.570 nan 8.150 nan 0.000 0.446 119 A N -1.708 121.056 122.820 -0.094 0.000 2.216 119 A HA 0.346 4.666 4.320 0.000 0.000 0.214 119 A C 1.871 179.453 177.584 -0.003 0.000 1.160 119 A CA 1.485 53.523 52.037 0.002 0.000 0.725 119 A CB -0.897 18.173 19.000 0.116 0.000 0.784 119 A HN 1.828 nan 8.150 nan 0.000 0.472 120 G N -2.359 106.411 108.800 -0.049 0.000 2.195 120 G HA2 0.124 4.084 3.960 0.000 0.000 0.224 120 G HA3 0.124 4.084 3.960 0.000 0.000 0.224 120 G C 0.498 175.388 174.900 -0.017 0.000 0.990 120 G CA 0.164 45.249 45.100 -0.025 0.000 0.639 120 G HN 1.685 nan 8.290 nan 0.000 0.514 121 A N 0.451 123.246 122.820 -0.042 0.000 2.580 121 A HA 0.446 4.766 4.320 0.000 0.000 0.244 121 A C 1.132 178.710 177.584 -0.009 0.000 1.045 121 A CA 1.380 53.411 52.037 -0.011 0.000 0.761 121 A CB 0.096 19.051 19.000 -0.075 0.000 0.962 121 A HN 0.452 nan 8.150 nan 0.000 0.512 122 K N 1.017 121.442 120.400 0.041 0.000 2.399 122 K HA 0.174 4.494 4.320 0.000 0.000 0.204 122 K C -0.058 176.567 176.600 0.042 0.000 1.023 122 K CA 0.310 56.617 56.287 0.033 0.000 1.127 122 K CB 0.429 32.952 32.500 0.038 0.000 0.856 122 K HN 0.857 nan 8.250 nan 0.000 0.514 123 E N 1.038 121.279 120.200 0.068 0.000 2.647 123 E HA 0.072 4.423 4.350 0.000 0.000 0.320 123 E C -1.415 175.266 176.600 0.136 0.000 0.951 123 E CA -0.531 55.928 56.400 0.098 0.000 0.809 123 E CB 1.432 31.179 29.700 0.079 0.000 1.295 123 E HN -0.017 nan 8.360 nan 0.000 0.407 124 V N 0.465 120.485 119.914 0.177 0.000 3.096 124 V HA 0.862 4.982 4.120 0.000 0.000 0.319 124 V C -0.690 175.519 176.094 0.191 0.000 1.103 124 V CA -0.587 61.831 62.300 0.195 0.000 1.016 124 V CB 1.879 33.867 31.823 0.276 0.000 1.090 124 V HN 0.379 nan 8.190 nan 0.000 0.449 125 V N 3.352 123.375 119.914 0.181 0.000 2.483 125 V HA 0.513 4.634 4.120 0.000 0.000 0.297 125 V C -0.166 176.029 176.094 0.169 0.000 1.027 125 V CA -0.346 62.050 62.300 0.159 0.000 0.855 125 V CB 1.365 33.270 31.823 0.136 0.000 0.995 125 V HN 0.948 nan 8.190 nan 0.000 0.424 126 I N 2.480 123.112 120.570 0.103 0.000 2.460 126 I HA 0.790 4.960 4.170 0.000 0.000 0.298 126 I C -0.660 175.506 176.117 0.081 0.000 0.989 126 I CA -0.496 60.794 61.300 -0.017 0.000 1.173 126 I CB 1.609 39.374 38.000 -0.391 0.000 1.338 126 I HN 0.557 nan 8.210 nan 0.000 0.456 127 F N 3.154 123.089 119.950 -0.024 0.000 2.480 127 F HA 0.995 5.522 4.527 0.000 0.000 0.329 127 F C 0.128 176.175 175.800 0.412 0.000 1.091 127 F CA -0.831 57.262 58.000 0.154 0.000 0.972 127 F CB 1.134 40.206 39.000 0.120 0.000 1.150 127 F HN 0.709 nan 8.300 nan 0.000 0.467 128 G N 0.254 109.353 108.800 0.498 0.000 3.222 128 G HA2 0.869 4.829 3.960 0.000 0.000 0.263 128 G HA3 0.869 4.829 3.960 0.000 0.000 0.263 128 G C -1.989 173.155 174.900 0.406 0.000 1.312 128 G CA -0.665 44.780 45.100 0.575 0.000 0.934 128 G HN 1.228 nan 8.290 nan 0.000 0.577 129 A N -2.382 120.618 122.820 0.301 0.000 2.606 129 A HA 0.776 5.096 4.320 0.000 0.000 0.293 129 A C 0.111 177.768 177.584 0.121 0.000 1.082 129 A CA 0.373 52.515 52.037 0.176 0.000 0.685 129 A CB 1.162 20.320 19.000 0.263 0.000 1.284 129 A HN 1.973 nan 8.150 nan 0.000 0.408 130 A N -0.052 122.798 122.820 0.050 0.000 2.387 130 A HA 0.576 4.896 4.320 0.000 0.000 0.234 130 A C 0.775 178.388 177.584 0.049 0.000 1.253 130 A CA 0.920 52.986 52.037 0.048 0.000 0.894 130 A CB -0.243 18.761 19.000 0.007 0.000 0.963 130 A HN 1.440 nan 8.150 nan 0.000 0.508 131 S N -0.302 115.448 115.700 0.082 0.000 2.552 131 S HA 0.358 4.828 4.470 0.000 0.000 0.314 131 S C 0.574 175.267 174.600 0.154 0.000 1.099 131 S CA -0.530 57.744 58.200 0.123 0.000 1.070 131 S CB 0.810 64.115 63.200 0.175 0.000 0.998 131 S HN 0.294 nan 8.310 nan 0.000 0.474 132 E N 3.486 123.742 120.200 0.094 0.000 2.077 132 E HA -0.109 4.241 4.350 0.000 0.000 0.193 132 E C 1.636 178.279 176.600 0.072 0.000 0.989 132 E CA 1.210 57.644 56.400 0.056 0.000 0.800 132 E CB -0.204 29.508 29.700 0.019 0.000 0.746 132 E HN 0.630 nan 8.360 nan 0.000 0.452 133 L N -0.164 121.117 121.223 0.096 0.000 2.083 133 L HA -0.123 4.218 4.340 0.000 0.000 0.209 133 L C 2.240 179.179 176.870 0.115 0.000 1.083 133 L CA 1.126 55.987 54.840 0.035 0.000 0.752 133 L CB -0.745 41.326 42.059 0.021 0.000 0.899 133 L HN 0.071 nan 8.230 nan 0.000 0.433 134 F N 0.308 120.388 119.950 0.216 0.000 2.293 134 F HA -0.198 4.329 4.527 0.000 0.000 0.300 134 F C 2.443 178.359 175.800 0.192 0.000 1.086 134 F CA 1.598 59.785 58.000 0.311 0.000 1.375 134 F CB -0.166 38.980 39.000 0.243 0.000 1.045 134 F HN 0.235 nan 8.300 nan 0.000 0.516 135 T N -3.431 111.264 114.554 0.235 0.000 3.044 135 T HA 0.001 4.352 4.350 0.000 0.000 0.255 135 T C 1.568 176.267 174.700 -0.001 0.000 1.073 135 T CA 0.263 62.434 62.100 0.119 0.000 1.125 135 T CB -0.325 68.582 68.868 0.066 0.000 0.908 135 T HN 0.119 nan 8.240 nan 0.000 0.480 136 K N 1.123 121.505 120.400 -0.029 0.000 2.630 136 K HA 0.200 4.520 4.320 0.000 0.000 0.204 136 K C 1.112 177.632 176.600 -0.134 0.000 1.024 136 K CA 0.248 56.486 56.287 -0.083 0.000 1.157 136 K CB 0.123 32.568 32.500 -0.092 0.000 0.899 136 K HN 0.375 nan 8.250 nan 0.000 0.501 137 K N -1.359 118.959 120.400 -0.137 0.000 2.645 137 K HA 0.075 4.395 4.320 0.000 0.000 0.203 137 K C 0.477 176.988 176.600 -0.149 0.000 1.653 137 K CA 0.062 56.247 56.287 -0.171 0.000 1.138 137 K CB 0.505 32.868 32.500 -0.229 0.000 1.515 137 K HN -0.045 nan 8.250 nan 0.000 0.592 138 N N 1.161 119.793 118.700 -0.115 0.000 2.280 138 N HA 0.112 4.852 4.740 0.000 0.000 0.192 138 N C 0.855 176.395 175.510 0.049 0.000 1.109 138 N CA 0.412 53.447 53.050 -0.025 0.000 0.855 138 N CB 0.630 39.153 38.487 0.060 0.000 0.974 138 N HN 0.245 nan 8.380 nan 0.000 0.482 139 I N -6.125 114.439 120.570 -0.010 0.000 5.073 139 I HA 0.136 4.306 4.170 0.000 0.000 0.397 139 I C 0.471 176.562 176.117 -0.042 0.000 1.013 139 I CA 0.170 61.467 61.300 -0.005 0.000 1.553 139 I CB -0.524 37.471 38.000 -0.008 0.000 2.453 139 I HN 0.051 nan 8.210 nan 0.000 0.775 140 N N 1.279 119.942 118.700 -0.061 0.000 2.922 140 N HA -0.231 4.510 4.740 0.000 0.000 0.231 140 N C 0.770 176.239 175.510 -0.068 0.000 0.889 140 N CA 1.274 54.282 53.050 -0.070 0.000 1.027 140 N CB -0.722 37.724 38.487 -0.069 0.000 1.059 140 N HN 0.830 nan 8.380 nan 0.000 0.613 141 C N 1.364 120.619 119.300 -0.075 0.000 2.534 141 C HA 0.713 5.173 4.460 0.000 0.000 0.385 141 C C 1.535 176.453 174.990 -0.119 0.000 1.264 141 C CA -0.147 58.813 59.018 -0.096 0.000 2.342 141 C CB 0.819 28.489 27.740 -0.117 0.000 2.564 141 C HN 0.401 nan 8.230 nan 0.000 0.603 142 S N 2.971 118.596 115.700 -0.126 0.000 2.617 142 S HA 0.254 4.724 4.470 0.000 0.000 0.255 142 S C 0.962 175.420 174.600 -0.236 0.000 1.318 142 S CA -0.345 57.772 58.200 -0.139 0.000 0.978 142 S CB 0.161 63.293 63.200 -0.113 0.000 0.961 142 S HN 0.772 nan 8.310 nan 0.000 0.582 143 I N 0.273 120.686 120.570 -0.261 0.000 2.315 143 I HA -0.109 4.061 4.170 0.000 0.000 0.248 143 I C 2.814 178.491 176.117 -0.732 0.000 1.117 143 I CA 1.688 62.691 61.300 -0.493 0.000 1.404 143 I CB -0.527 37.246 38.000 -0.378 0.000 1.071 143 I HN 0.792 nan 8.210 nan 0.000 0.419 144 E N 1.642 121.629 120.200 -0.354 0.000 2.051 144 E HA -0.239 4.111 4.350 0.000 0.000 0.192 144 E C 1.948 178.452 176.600 -0.159 0.000 0.991 144 E CA 1.623 57.929 56.400 -0.156 0.000 0.799 144 E CB -0.008 29.663 29.700 -0.049 0.000 0.748 144 E HN 0.442 nan 8.360 nan 0.000 0.449 145 E N -0.152 119.927 120.200 -0.202 0.000 2.106 145 E HA -0.142 4.208 4.350 0.000 0.000 0.192 145 E C 2.144 178.556 176.600 -0.314 0.000 0.984 145 E CA 1.178 57.465 56.400 -0.189 0.000 0.806 145 E CB -0.130 29.478 29.700 -0.153 0.000 0.750 145 E HN 0.380 nan 8.360 nan 0.000 0.458 146 S N 0.855 116.255 115.700 -0.501 0.000 2.368 146 S HA -0.179 4.291 4.470 0.000 0.000 0.225 146 S C 1.921 175.883 174.600 -1.064 0.000 1.030 146 S CA 0.831 58.488 58.200 -0.907 0.000 0.999 146 S CB -0.883 61.741 63.200 -0.960 0.000 0.844 146 S HN 0.286 nan 8.310 nan 0.000 0.459 147 F N 2.261 121.858 119.950 -0.588 0.000 2.250 147 F HA -0.138 4.389 4.527 0.000 0.000 0.301 147 F C 2.995 178.655 175.800 -0.234 0.000 1.077 147 F CA 1.053 58.845 58.000 -0.347 0.000 1.348 147 F CB -0.193 38.684 39.000 -0.206 0.000 1.040 147 F HN 0.363 nan 8.300 nan 0.000 0.509 148 Q N -0.011 119.752 119.800 -0.061 0.000 2.061 148 Q HA -0.083 4.257 4.340 0.000 0.000 0.195 148 Q C 2.163 178.129 176.000 -0.057 0.000 0.967 148 Q CA 0.654 56.430 55.803 -0.045 0.000 0.829 148 Q CB -0.241 28.465 28.738 -0.054 0.000 0.900 148 Q HN 0.349 nan 8.270 nan 0.000 0.450 149 R N 0.080 120.492 120.500 -0.145 0.000 2.170 149 R HA -0.114 4.226 4.340 0.000 0.000 0.242 149 R C 1.981 178.345 176.300 0.107 0.000 1.145 149 R CA 1.301 57.356 56.100 -0.074 0.000 0.984 149 R CB -0.148 30.055 30.300 -0.161 0.000 0.869 149 R HN 0.288 nan 8.270 nan 0.000 0.455 150 F N -0.037 119.892 119.950 -0.036 0.000 2.219 150 F HA -0.137 4.390 4.527 0.000 0.000 0.294 150 F C 2.468 178.214 175.800 -0.090 0.000 1.086 150 F CA -0.035 57.932 58.000 -0.055 0.000 1.330 150 F CB -0.166 38.802 39.000 -0.052 0.000 1.047 150 F HN 0.064 nan 8.300 nan 0.000 0.495 151 D N 1.322 121.789 120.400 0.112 0.000 2.172 151 D HA -0.224 4.416 4.640 0.000 0.000 0.196 151 D C 2.136 178.422 176.300 -0.024 0.000 0.999 151 D CA 1.375 55.381 54.000 0.009 0.000 0.856 151 D CB -0.014 40.778 40.800 -0.013 0.000 0.934 151 D HN 0.251 nan 8.370 nan 0.000 0.453 152 A N 1.172 123.982 122.820 -0.017 0.000 1.849 152 A HA -0.193 4.127 4.320 0.000 0.000 0.217 152 A C 2.613 180.105 177.584 -0.153 0.000 1.202 152 A CA 1.813 53.816 52.037 -0.057 0.000 0.629 152 A CB -1.088 17.893 19.000 -0.031 0.000 0.834 152 A HN 0.370 nan 8.150 nan 0.000 0.447 153 I N -0.472 119.967 120.570 -0.219 0.000 2.248 153 I HA -0.304 3.866 4.170 0.000 0.000 0.248 153 I C 2.446 178.317 176.117 -0.411 0.000 1.107 153 I CA 1.277 62.257 61.300 -0.534 0.000 1.373 153 I CB -0.390 37.342 38.000 -0.446 0.000 1.055 153 I HN 0.322 nan 8.210 nan 0.000 0.418 154 L N 0.153 121.263 121.223 -0.188 0.000 2.056 154 L HA -0.201 4.140 4.340 0.000 0.000 0.207 154 L C 2.578 179.394 176.870 -0.090 0.000 1.078 154 L CA 1.276 56.050 54.840 -0.111 0.000 0.749 154 L CB -0.342 41.678 42.059 -0.065 0.000 0.901 154 L HN 0.086 nan 8.230 nan 0.000 0.433 155 K N -0.068 120.281 120.400 -0.085 0.000 2.057 155 K HA -0.078 4.242 4.320 0.000 0.000 0.206 155 K C 2.026 178.598 176.600 -0.047 0.000 1.050 155 K CA 1.356 57.611 56.287 -0.054 0.000 0.935 155 K CB -0.348 32.126 32.500 -0.043 0.000 0.715 155 K HN 0.267 nan 8.250 nan 0.000 0.439 156 A N 0.582 123.350 122.820 -0.088 0.000 1.845 156 A HA -0.102 4.218 4.320 0.000 0.000 0.215 156 A C 2.361 179.969 177.584 0.040 0.000 1.195 156 A CA 2.183 54.198 52.037 -0.036 0.000 0.616 156 A CB -1.282 17.647 19.000 -0.119 0.000 0.832 156 A HN 0.342 nan 8.150 nan 0.000 0.443 157 A N -1.046 121.754 122.820 -0.033 0.000 1.978 157 A HA -0.259 4.061 4.320 0.000 0.000 0.220 157 A C 2.171 179.803 177.584 0.080 0.000 1.170 157 A CA 2.035 54.155 52.037 0.138 0.000 0.636 157 A CB -0.634 18.414 19.000 0.080 0.000 0.810 157 A HN 0.693 nan 8.150 nan 0.000 0.448 158 Q N -0.400 119.413 119.800 0.022 0.000 2.096 158 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 158 Q C 2.086 178.099 176.000 0.022 0.000 0.982 158 Q CA 1.972 57.783 55.803 0.014 0.000 0.850 158 Q CB -0.134 28.599 28.738 -0.009 0.000 0.901 158 Q HN 0.602 nan 8.270 nan 0.000 0.422 159 S N -0.625 115.093 115.700 0.029 0.000 2.489 159 S HA 0.083 4.553 4.470 0.000 0.000 0.228 159 S C 1.416 176.039 174.600 0.040 0.000 0.995 159 S CA 0.580 58.797 58.200 0.029 0.000 0.934 159 S CB 0.256 63.472 63.200 0.027 0.000 0.771 159 S HN 0.491 nan 8.310 nan 0.000 0.522 160 A N 1.078 123.936 122.820 0.064 0.000 2.275 160 A HA 0.304 4.624 4.320 0.000 0.000 0.212 160 A C 0.511 178.124 177.584 0.049 0.000 1.201 160 A CA -0.149 51.927 52.037 0.065 0.000 0.843 160 A CB -0.275 18.790 19.000 0.109 0.000 0.873 160 A HN 0.415 nan 8.150 nan 0.000 0.492 161 N N -1.205 117.520 118.700 0.042 0.000 2.754 161 N HA -0.134 4.606 4.740 0.000 0.000 0.248 161 N C -0.747 174.781 175.510 0.030 0.000 1.093 161 N CA 0.859 53.924 53.050 0.025 0.000 0.699 161 N CB -1.438 37.056 38.487 0.011 0.000 1.016 161 N HN 0.577 nan 8.380 nan 0.000 0.552 162 I N 0.449 121.057 120.570 0.064 0.000 2.328 162 I HA 0.166 4.336 4.170 0.000 0.000 0.287 162 I C 0.331 176.497 176.117 0.082 0.000 1.012 162 I CA -0.502 60.847 61.300 0.082 0.000 1.195 162 I CB 1.190 39.282 38.000 0.152 0.000 1.350 162 I HN 0.054 nan 8.210 nan 0.000 0.464 163 S N 4.757 120.477 115.700 0.033 0.000 2.563 163 S HA 0.200 4.670 4.470 0.000 0.000 0.284 163 S C -0.064 174.630 174.600 0.156 0.000 1.331 163 S CA -0.394 57.822 58.200 0.027 0.000 1.047 163 S CB 0.881 63.974 63.200 -0.178 0.000 0.859 163 S HN 0.353 nan 8.310 nan 0.000 0.514 164 V N 3.769 123.830 119.914 0.246 0.000 2.531 164 V HA 0.478 4.598 4.120 0.000 0.000 0.301 164 V C 0.078 176.357 176.094 0.307 0.000 1.034 164 V CA -0.770 61.676 62.300 0.243 0.000 0.865 164 V CB 1.610 33.521 31.823 0.148 0.000 0.995 164 V HN 0.768 nan 8.190 nan 0.000 0.424 165 R N 2.440 123.080 120.500 0.233 0.000 2.393 165 R HA 0.701 5.041 4.340 0.000 0.000 0.310 165 R C 0.219 176.544 176.300 0.042 0.000 0.968 165 R CA -0.237 55.904 56.100 0.069 0.000 0.867 165 R CB 1.684 32.033 30.300 0.082 0.000 1.124 165 R HN 0.920 nan 8.270 nan 0.000 0.450 166 G N 1.757 110.523 108.800 -0.057 0.000 2.462 166 G HA2 0.337 4.297 3.960 0.000 0.000 0.319 166 G HA3 0.337 4.297 3.960 0.000 0.000 0.319 166 G C -1.902 172.861 174.900 -0.229 0.000 1.171 166 G CA -0.257 44.701 45.100 -0.237 0.000 0.920 166 G HN 0.579 nan 8.290 nan 0.000 0.499 167 Y N 0.057 120.074 120.300 -0.471 0.000 2.441 167 Y HA 0.484 5.034 4.550 0.000 0.000 0.334 167 Y C -1.143 174.608 175.900 -0.248 0.000 1.061 167 Y CA -0.859 57.099 58.100 -0.236 0.000 1.032 167 Y CB 2.171 40.616 38.460 -0.024 0.000 1.266 167 Y HN 0.419 nan 8.280 nan 0.000 0.441 168 V N 6.276 125.922 119.914 -0.445 0.000 2.304 168 V HA 0.353 4.473 4.120 0.000 0.000 0.278 168 V C -0.330 175.593 176.094 -0.285 0.000 1.018 168 V CA -0.590 61.572 62.300 -0.229 0.000 0.814 168 V CB 1.019 32.722 31.823 -0.201 0.000 1.021 168 V HN 0.843 nan 8.190 nan 0.000 0.440 169 S N 2.185 117.853 115.700 -0.053 0.000 2.617 169 S HA 0.350 4.820 4.470 0.000 0.000 0.269 169 S C 0.722 175.127 174.600 -0.324 0.000 1.292 169 S CA -0.070 58.024 58.200 -0.178 0.000 1.010 169 S CB 0.953 64.031 63.200 -0.202 0.000 0.944 169 S HN 1.100 nan 8.310 nan 0.000 0.536 170 C N -0.527 118.534 119.300 -0.398 0.000 4.475 170 C HA -0.158 4.302 4.460 0.000 0.000 0.280 170 C C 2.015 176.882 174.990 -0.206 0.000 1.338 170 C CA 0.153 58.979 59.018 -0.319 0.000 1.893 170 C CB -2.982 24.580 27.740 -0.296 0.000 1.299 170 C HN 1.126 nan 8.230 nan 0.000 0.767 171 A N -0.566 122.126 122.820 -0.214 0.000 2.019 171 A HA 0.093 4.413 4.320 0.000 0.000 0.219 171 A C 1.490 178.990 177.584 -0.140 0.000 1.164 171 A CA 1.898 53.835 52.037 -0.167 0.000 0.644 171 A CB -0.158 18.724 19.000 -0.196 0.000 0.805 171 A HN 0.797 nan 8.150 nan 0.000 0.449 172 L N -1.322 119.807 121.223 -0.157 0.000 3.066 172 L HA 0.472 4.812 4.340 0.000 0.000 0.265 172 L C 0.585 177.375 176.870 -0.133 0.000 1.232 172 L CA 0.162 54.922 54.840 -0.132 0.000 1.031 172 L CB -0.034 41.945 42.059 -0.133 0.000 1.379 172 L HN 0.476 nan 8.230 nan 0.000 0.563 173 G N -0.304 108.414 108.800 -0.136 0.000 2.348 173 G HA2 -0.001 3.959 3.960 0.000 0.000 0.606 173 G HA3 -0.001 3.959 3.960 0.000 0.000 0.606 173 G C -1.677 173.131 174.900 -0.153 0.000 1.466 173 G CA -0.646 44.377 45.100 -0.127 0.000 0.950 173 G HN -0.014 nan 8.290 nan 0.000 0.657 174 C N 3.454 122.685 119.300 -0.114 0.000 2.456 174 C HA 0.891 5.351 4.460 0.000 0.000 0.325 174 C C -0.839 174.066 174.990 -0.141 0.000 1.217 174 C CA -1.531 57.417 59.018 -0.116 0.000 1.687 174 C CB 1.672 29.422 27.740 0.017 0.000 2.270 174 C HN 0.684 nan 8.230 nan 0.000 0.499 175 P HA -0.035 nan 4.420 nan 0.000 0.229 175 P C 0.523 177.709 177.300 -0.190 0.000 1.160 175 P CA 1.464 64.359 63.100 -0.343 0.000 0.777 175 P CB 0.155 31.417 31.700 -0.730 0.000 0.814 176 Y N 0.724 121.067 120.300 0.070 0.000 2.259 176 Y HA 0.108 4.658 4.550 0.000 0.000 0.285 176 Y C 2.765 178.694 175.900 0.048 0.000 1.130 176 Y CA 0.230 58.377 58.100 0.078 0.000 1.144 176 Y CB -0.471 38.050 38.460 0.103 0.000 1.093 176 Y HN -0.150 nan 8.280 nan 0.000 0.507 177 E N 0.212 120.547 120.200 0.225 0.000 2.158 177 E HA 0.121 4.471 4.350 0.000 0.000 0.191 177 E C 1.242 177.879 176.600 0.060 0.000 0.982 177 E CA 0.689 57.161 56.400 0.119 0.000 0.823 177 E CB -0.021 29.739 29.700 0.101 0.000 0.766 177 E HN 0.569 nan 8.360 nan 0.000 0.468 178 G N 1.652 110.471 108.800 0.032 0.000 2.578 178 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 178 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 178 G C -0.704 174.180 174.900 -0.026 0.000 1.176 178 G CA -0.309 44.786 45.100 -0.009 0.000 0.968 178 G HN 0.124 nan 8.290 nan 0.000 0.583 179 K N 0.662 121.046 120.400 -0.027 0.000 2.550 179 K HA 0.232 4.552 4.320 0.000 0.000 0.280 179 K C -0.140 176.445 176.600 -0.025 0.000 0.987 179 K CA 0.596 56.862 56.287 -0.034 0.000 1.048 179 K CB 0.299 32.783 32.500 -0.027 0.000 0.879 179 K HN 0.335 nan 8.250 nan 0.000 0.491 180 I N 2.336 122.884 120.570 -0.036 0.000 2.448 180 I HA 0.018 4.188 4.170 0.000 0.000 0.281 180 I C 0.434 176.535 176.117 -0.027 0.000 1.027 180 I CA -0.439 60.843 61.300 -0.029 0.000 1.111 180 I CB 1.187 39.160 38.000 -0.045 0.000 1.236 180 I HN 0.562 nan 8.210 nan 0.000 0.452 181 S N 7.952 123.643 115.700 -0.014 0.000 2.593 181 S HA 0.075 4.545 4.470 0.000 0.000 0.300 181 S C -1.306 173.285 174.600 -0.015 0.000 1.267 181 S CA -0.315 57.877 58.200 -0.013 0.000 1.065 181 S CB 0.710 63.908 63.200 -0.003 0.000 0.807 181 S HN 0.390 nan 8.310 nan 0.000 0.499 182 P HA -0.059 nan 4.420 nan 0.000 0.215 182 P C 1.418 178.711 177.300 -0.011 0.000 1.153 182 P CA 1.626 64.712 63.100 -0.023 0.000 0.853 182 P CB -0.069 31.616 31.700 -0.025 0.000 0.788 183 A N -0.176 122.642 122.820 -0.004 0.000 1.908 183 A HA -0.270 4.050 4.320 0.000 0.000 0.218 183 A C 2.277 179.873 177.584 0.019 0.000 1.181 183 A CA 2.307 54.347 52.037 0.006 0.000 0.627 183 A CB -1.218 17.786 19.000 0.007 0.000 0.818 183 A HN 0.049 nan 8.150 nan 0.000 0.445 184 K N -0.157 120.255 120.400 0.021 0.000 2.026 184 K HA -0.084 4.237 4.320 0.000 0.000 0.208 184 K C 1.713 178.343 176.600 0.051 0.000 1.048 184 K CA 1.877 58.187 56.287 0.038 0.000 0.929 184 K CB -0.721 31.797 32.500 0.030 0.000 0.713 184 K HN 0.220 nan 8.250 nan 0.000 0.439 185 V N 0.863 120.791 119.914 0.024 0.000 2.295 185 V HA -0.241 3.879 4.120 0.000 0.000 0.246 185 V C 2.361 178.476 176.094 0.035 0.000 1.049 185 V CA 2.000 64.310 62.300 0.018 0.000 1.024 185 V CB -1.041 30.766 31.823 -0.027 0.000 0.648 185 V HN 0.469 nan 8.190 nan 0.000 0.447 186 A N -0.441 122.391 122.820 0.020 0.000 1.908 186 A HA -0.293 4.027 4.320 0.000 0.000 0.218 186 A C 2.303 179.919 177.584 0.054 0.000 1.181 186 A CA 2.087 54.136 52.037 0.019 0.000 0.627 186 A CB -0.540 18.461 19.000 0.002 0.000 0.818 186 A HN 0.636 nan 8.150 nan 0.000 0.445 187 E N 0.018 120.261 120.200 0.072 0.000 2.058 187 E HA -0.177 4.173 4.350 0.000 0.000 0.194 187 E C 2.061 178.761 176.600 0.168 0.000 0.997 187 E CA 2.158 58.618 56.400 0.100 0.000 0.801 187 E CB -0.228 29.534 29.700 0.103 0.000 0.746 187 E HN 0.566 nan 8.360 nan 0.000 0.450 188 V N -1.418 118.642 119.914 0.244 0.000 2.379 188 V HA -0.137 3.983 4.120 0.000 0.000 0.245 188 V C 2.210 178.565 176.094 0.436 0.000 1.044 188 V CA 2.004 64.577 62.300 0.455 0.000 1.036 188 V CB -1.013 31.097 31.823 0.479 0.000 0.664 188 V HN 0.143 nan 8.190 nan 0.000 0.453 189 T N 0.560 115.263 114.554 0.248 0.000 2.746 189 T HA -0.175 4.175 4.350 0.000 0.000 0.267 189 T C 1.881 176.699 174.700 0.197 0.000 1.039 189 T CA 2.241 64.449 62.100 0.180 0.000 1.142 189 T CB -0.373 68.517 68.868 0.037 0.000 0.866 189 T HN 0.530 nan 8.240 nan 0.000 0.444 190 K N 1.503 121.980 120.400 0.127 0.000 2.097 190 K HA -0.060 4.261 4.320 0.000 0.000 0.206 190 K C 2.110 178.767 176.600 0.096 0.000 1.049 190 K CA 1.409 57.756 56.287 0.101 0.000 0.933 190 K CB -0.275 32.257 32.500 0.052 0.000 0.717 190 K HN 0.035 nan 8.250 nan 0.000 0.442 191 K N -0.174 120.236 120.400 0.017 0.000 2.002 191 K HA -0.041 4.279 4.320 0.000 0.000 0.209 191 K C 1.842 178.317 176.600 -0.208 0.000 1.048 191 K CA 1.753 57.884 56.287 -0.260 0.000 0.930 191 K CB -0.698 31.332 32.500 -0.784 0.000 0.714 191 K HN 0.142 nan 8.250 nan 0.000 0.438 192 F N -0.493 119.398 119.950 -0.098 0.000 2.091 192 F HA -0.225 4.302 4.527 0.000 0.000 0.299 192 F C 2.306 178.116 175.800 0.017 0.000 1.103 192 F CA 1.965 59.958 58.000 -0.011 0.000 1.228 192 F CB -0.852 38.186 39.000 0.064 0.000 0.984 192 F HN 0.157 nan 8.300 nan 0.000 0.477 193 Y N 0.917 121.300 120.300 0.137 0.000 2.128 193 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 193 Y C 2.771 178.683 175.900 0.019 0.000 1.154 193 Y CA 1.976 60.113 58.100 0.062 0.000 1.149 193 Y CB -0.546 37.934 38.460 0.035 0.000 0.976 193 Y HN 0.096 nan 8.280 nan 0.000 0.505 194 S N -0.546 115.182 115.700 0.048 0.000 2.428 194 S HA -0.221 4.250 4.470 0.000 0.000 0.230 194 S C 1.928 176.455 174.600 -0.122 0.000 1.014 194 S CA 1.204 59.366 58.200 -0.064 0.000 0.957 194 S CB -0.581 62.616 63.200 -0.005 0.000 0.784 194 S HN 0.607 nan 8.310 nan 0.000 0.499 195 M N 1.019 120.541 119.600 -0.129 0.000 2.619 195 M HA 0.220 4.700 4.480 0.000 0.000 0.251 195 M C 1.428 177.666 176.300 -0.104 0.000 1.106 195 M CA 1.019 56.229 55.300 -0.150 0.000 1.086 195 M CB 0.076 32.527 32.600 -0.249 0.000 1.465 195 M HN 0.649 nan 8.290 nan 0.000 0.506 196 G N -1.437 107.302 108.800 -0.103 0.000 2.367 196 G HA2 -0.167 3.793 3.960 0.000 0.000 0.181 196 G HA3 -0.167 3.793 3.960 0.000 0.000 0.181 196 G C -0.038 174.854 174.900 -0.014 0.000 1.000 196 G CA -0.284 44.771 45.100 -0.074 0.000 0.693 196 G HN 0.369 nan 8.290 nan 0.000 0.480 197 C N 2.255 121.580 119.300 0.043 0.000 2.648 197 C HA 0.441 4.901 4.460 0.000 0.000 0.419 197 C C 1.862 176.912 174.990 0.101 0.000 1.352 197 C CA 0.564 59.655 59.018 0.123 0.000 1.816 197 C CB -1.009 26.840 27.740 0.183 0.000 2.598 197 C HN 0.566 nan 8.230 nan 0.000 0.598 198 Y N 0.695 121.023 120.300 0.047 0.000 2.475 198 Y HA 0.223 4.773 4.550 0.000 0.000 0.289 198 Y C 0.682 176.667 175.900 0.142 0.000 1.121 198 Y CA 0.644 58.783 58.100 0.066 0.000 1.257 198 Y CB -0.146 38.341 38.460 0.046 0.000 1.026 198 Y HN 0.747 nan 8.280 nan 0.000 0.555 199 E N 0.173 119.956 120.200 -0.695 0.000 2.390 199 E HA 0.579 4.929 4.350 0.000 0.000 0.277 199 E C -2.123 174.279 176.600 -0.330 0.000 0.939 199 E CA -1.018 55.039 56.400 -0.573 0.000 0.769 199 E CB 1.832 30.938 29.700 -0.990 0.000 1.251 199 E HN 0.119 nan 8.360 nan 0.000 0.450 200 I N 1.923 122.371 120.570 -0.204 0.000 2.533 200 I HA 0.248 4.418 4.170 0.000 0.000 0.290 200 I C -0.525 175.472 176.117 -0.199 0.000 1.056 200 I CA -0.428 60.756 61.300 -0.194 0.000 1.057 200 I CB 2.077 39.986 38.000 -0.152 0.000 1.240 200 I HN 0.328 nan 8.210 nan 0.000 0.423 201 S N 6.449 122.017 115.700 -0.221 0.000 2.429 201 S HA 0.662 5.132 4.470 0.000 0.000 0.302 201 S C -0.533 173.808 174.600 -0.431 0.000 1.115 201 S CA -0.566 57.490 58.200 -0.239 0.000 1.095 201 S CB 0.232 63.361 63.200 -0.118 0.000 0.987 201 S HN 0.468 nan 8.310 nan 0.000 0.474 202 L N 5.015 126.043 121.223 -0.324 0.000 2.278 202 L HA 0.532 4.872 4.340 0.000 0.000 0.287 202 L C 0.908 177.548 176.870 -0.383 0.000 1.072 202 L CA -0.570 54.062 54.840 -0.347 0.000 0.819 202 L CB 0.807 42.739 42.059 -0.212 0.000 1.176 202 L HN 0.726 nan 8.230 nan 0.000 0.435 203 G N 1.095 109.559 108.800 -0.560 0.000 2.417 203 G HA2 0.310 4.270 3.960 0.000 0.000 0.320 203 G HA3 0.310 4.270 3.960 0.000 0.000 0.320 203 G C -1.010 173.665 174.900 -0.375 0.000 1.204 203 G CA -0.295 44.527 45.100 -0.462 0.000 0.923 203 G HN 0.559 nan 8.290 nan 0.000 0.466 204 D N 2.181 122.360 120.400 -0.368 0.000 2.524 204 D HA 0.138 4.778 4.640 0.000 0.000 0.222 204 D C 1.921 177.937 176.300 -0.473 0.000 1.142 204 D CA -0.225 53.582 54.000 -0.323 0.000 0.973 204 D CB 0.453 41.122 40.800 -0.219 0.000 1.025 204 D HN 0.294 nan 8.370 nan 0.000 0.519 205 T N 0.467 114.737 114.554 -0.473 0.000 2.881 205 T HA -0.181 4.169 4.350 0.000 0.000 0.270 205 T C 1.859 176.479 174.700 -0.134 0.000 1.068 205 T CA 1.065 62.863 62.100 -0.503 0.000 1.131 205 T CB -0.416 68.299 68.868 -0.254 0.000 0.871 205 T HN 0.588 nan 8.240 nan 0.000 0.479 206 I N -2.393 118.101 120.570 -0.126 0.000 3.956 206 I HA 0.574 4.744 4.170 0.000 0.000 0.333 206 I C 1.659 177.882 176.117 0.177 0.000 1.302 206 I CA 0.012 61.323 61.300 0.018 0.000 1.122 206 I CB -0.651 37.284 38.000 -0.108 0.000 1.013 206 I HN 0.313 nan 8.210 nan 0.000 0.405 207 G N 2.533 111.390 108.800 0.096 0.000 2.179 207 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 207 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 207 G C 0.805 175.785 174.900 0.133 0.000 1.010 207 G CA 0.643 45.853 45.100 0.183 0.000 0.736 207 G HN 0.705 nan 8.290 nan 0.000 0.513 208 V N -1.766 118.085 119.914 -0.105 0.000 3.306 208 V HA 0.515 4.635 4.120 0.000 0.000 0.264 208 V C 1.685 177.639 176.094 -0.234 0.000 1.149 208 V CA 0.904 62.982 62.300 -0.369 0.000 1.143 208 V CB -0.490 31.121 31.823 -0.353 0.000 0.767 208 V HN 1.204 nan 8.190 nan 0.000 0.476 209 G N 1.639 110.356 108.800 -0.138 0.000 2.491 209 G HA2 0.429 4.389 3.960 0.000 0.000 0.238 209 G HA3 0.429 4.389 3.960 0.000 0.000 0.238 209 G C 0.073 174.924 174.900 -0.082 0.000 1.277 209 G CA 0.763 45.798 45.100 -0.107 0.000 0.851 209 G HN 0.734 nan 8.290 nan 0.000 0.573 210 T N 0.477 114.987 114.554 -0.073 0.000 2.916 210 T HA 0.598 4.948 4.350 0.000 0.000 0.292 210 T C -1.614 173.061 174.700 -0.042 0.000 1.055 210 T CA -1.620 60.448 62.100 -0.052 0.000 1.009 210 T CB 2.666 71.501 68.868 -0.055 0.000 1.118 210 T HN 0.260 nan 8.240 nan 0.000 0.497 211 P HA -0.137 nan 4.420 nan 0.000 0.217 211 P C 1.652 178.934 177.300 -0.030 0.000 1.148 211 P CA 1.564 64.648 63.100 -0.026 0.000 0.834 211 P CB -0.462 31.228 31.700 -0.017 0.000 0.783 212 G N 0.176 108.957 108.800 -0.031 0.000 2.403 212 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 212 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 212 G C 1.542 176.420 174.900 -0.038 0.000 1.154 212 G CA 0.264 45.345 45.100 -0.031 0.000 0.784 212 G HN 0.139 nan 8.290 nan 0.000 0.538 213 I N 0.681 121.224 120.570 -0.046 0.000 2.315 213 I HA -0.064 4.106 4.170 0.000 0.000 0.248 213 I C 2.536 178.620 176.117 -0.056 0.000 1.117 213 I CA 1.050 62.318 61.300 -0.054 0.000 1.404 213 I CB -0.822 37.138 38.000 -0.067 0.000 1.071 213 I HN 0.232 nan 8.210 nan 0.000 0.419 214 M N 1.339 120.907 119.600 -0.054 0.000 2.099 214 M HA -0.198 4.283 4.480 0.000 0.000 0.262 214 M C 2.236 178.507 176.300 -0.048 0.000 1.067 214 M CA 1.859 57.126 55.300 -0.055 0.000 1.124 214 M CB -0.583 31.988 32.600 -0.048 0.000 1.353 214 M HN 0.044 nan 8.290 nan 0.000 0.410 215 K N -0.390 119.986 120.400 -0.040 0.000 2.057 215 K HA -0.199 4.121 4.320 0.000 0.000 0.207 215 K C 1.496 178.075 176.600 -0.036 0.000 1.049 215 K CA 1.930 58.196 56.287 -0.035 0.000 0.931 215 K CB -0.299 32.184 32.500 -0.029 0.000 0.714 215 K HN 0.377 nan 8.250 nan 0.000 0.440 216 D N 0.609 120.987 120.400 -0.036 0.000 2.117 216 D HA -0.199 4.441 4.640 0.000 0.000 0.197 216 D C 1.857 178.134 176.300 -0.038 0.000 0.987 216 D CA 0.976 54.956 54.000 -0.034 0.000 0.829 216 D CB -0.093 40.687 40.800 -0.034 0.000 0.961 216 D HN 0.273 nan 8.370 nan 0.000 0.460 217 M N 0.546 120.119 119.600 -0.046 0.000 2.099 217 M HA -0.102 4.378 4.480 0.000 0.000 0.262 217 M C 2.138 178.406 176.300 -0.052 0.000 1.067 217 M CA 1.103 56.372 55.300 -0.051 0.000 1.124 217 M CB -0.539 32.022 32.600 -0.065 0.000 1.353 217 M HN -0.015 nan 8.290 nan 0.000 0.410 218 L N -0.584 120.606 121.223 -0.054 0.000 2.083 218 L HA -0.195 4.145 4.340 0.000 0.000 0.209 218 L C 2.664 179.505 176.870 -0.048 0.000 1.083 218 L CA 1.343 56.150 54.840 -0.055 0.000 0.752 218 L CB -0.842 41.185 42.059 -0.052 0.000 0.899 218 L HN 0.382 nan 8.230 nan 0.000 0.433 219 S N -0.313 115.363 115.700 -0.041 0.000 2.368 219 S HA -0.194 4.276 4.470 0.000 0.000 0.225 219 S C 2.109 176.688 174.600 -0.035 0.000 1.030 219 S CA 1.356 59.535 58.200 -0.035 0.000 0.999 219 S CB -0.059 63.123 63.200 -0.030 0.000 0.844 219 S HN 0.462 nan 8.310 nan 0.000 0.459 220 A N 0.546 123.346 122.820 -0.034 0.000 1.930 220 A HA 0.033 4.353 4.320 0.000 0.000 0.217 220 A C 2.286 179.849 177.584 -0.034 0.000 1.175 220 A CA 1.587 53.606 52.037 -0.029 0.000 0.627 220 A CB -0.831 18.155 19.000 -0.024 0.000 0.815 220 A HN 0.445 nan 8.150 nan 0.000 0.443 221 V N -0.061 119.827 119.914 -0.043 0.000 2.358 221 V HA -0.290 3.830 4.120 0.000 0.000 0.246 221 V C 2.555 178.607 176.094 -0.069 0.000 1.047 221 V CA 2.109 64.377 62.300 -0.053 0.000 1.035 221 V CB -0.788 30.997 31.823 -0.064 0.000 0.658 221 V HN 0.567 nan 8.190 nan 0.000 0.452 222 M N -0.608 118.952 119.600 -0.066 0.000 2.346 222 M HA -0.190 4.290 4.480 0.000 0.000 0.263 222 M C 2.292 178.552 176.300 -0.067 0.000 1.064 222 M CA 1.383 56.640 55.300 -0.072 0.000 1.083 222 M CB -0.378 32.188 32.600 -0.057 0.000 1.399 222 M HN 0.344 nan 8.290 nan 0.000 0.435 223 Q N 0.413 120.181 119.800 -0.052 0.000 2.119 223 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 223 Q C 1.705 177.675 176.000 -0.050 0.000 0.972 223 Q CA 1.283 57.060 55.803 -0.043 0.000 0.847 223 Q CB -0.173 28.547 28.738 -0.029 0.000 0.903 223 Q HN 0.641 nan 8.270 nan 0.000 0.433 224 E N -0.088 120.076 120.200 -0.061 0.000 2.201 224 E HA 0.098 4.448 4.350 0.000 0.000 0.193 224 E C 0.384 176.902 176.600 -0.138 0.000 0.957 224 E CA 0.225 56.585 56.400 -0.066 0.000 0.858 224 E CB 0.773 30.451 29.700 -0.037 0.000 0.816 224 E HN 0.013 nan 8.360 nan 0.000 0.475 225 V N 4.646 124.444 119.914 -0.194 0.000 2.495 225 V HA 0.247 4.367 4.120 0.000 0.000 0.298 225 V C -2.347 173.553 176.094 -0.323 0.000 1.031 225 V CA -2.171 59.898 62.300 -0.386 0.000 0.871 225 V CB 1.768 33.376 31.823 -0.360 0.000 0.988 225 V HN 0.020 nan 8.190 nan 0.000 0.432 226 P HA 0.011 nan 4.420 nan 0.000 0.264 226 P C 0.814 178.020 177.300 -0.157 0.000 1.193 226 P CA -0.141 62.833 63.100 -0.210 0.000 0.763 226 P CB 1.133 32.734 31.700 -0.165 0.000 0.810 227 L N 4.710 125.874 121.223 -0.098 0.000 2.103 227 L HA -0.261 4.080 4.340 0.000 0.000 0.215 227 L C 2.394 179.231 176.870 -0.055 0.000 1.080 227 L CA 2.503 57.300 54.840 -0.072 0.000 0.764 227 L CB -1.519 40.511 42.059 -0.048 0.000 0.890 227 L HN 0.519 nan 8.230 nan 0.000 0.435 228 A N -1.368 121.431 122.820 -0.035 0.000 2.121 228 A HA 0.116 4.436 4.320 0.000 0.000 0.218 228 A C 2.123 179.707 177.584 -0.000 0.000 1.154 228 A CA 1.217 53.252 52.037 -0.003 0.000 0.679 228 A CB -0.757 18.259 19.000 0.026 0.000 0.795 228 A HN 0.504 nan 8.150 nan 0.000 0.458 229 A N -1.302 121.500 122.820 -0.031 0.000 2.345 229 A HA 0.535 4.856 4.320 0.000 0.000 0.225 229 A C 0.107 177.638 177.584 -0.088 0.000 1.243 229 A CA -0.086 51.933 52.037 -0.030 0.000 0.875 229 A CB -0.139 18.879 19.000 0.031 0.000 0.929 229 A HN 0.275 nan 8.150 nan 0.000 0.502 230 L N 0.183 121.354 121.223 -0.087 0.000 2.309 230 L HA 0.752 5.092 4.340 0.000 0.000 0.282 230 L C 0.263 177.082 176.870 -0.086 0.000 1.036 230 L CA -0.431 54.350 54.840 -0.098 0.000 0.806 230 L CB 1.299 43.301 42.059 -0.095 0.000 1.220 230 L HN 0.224 nan 8.230 nan 0.000 0.429 231 A N 3.070 125.829 122.820 -0.101 0.000 2.469 231 A HA 0.932 5.252 4.320 0.000 0.000 0.299 231 A C -1.385 176.147 177.584 -0.087 0.000 1.098 231 A CA -0.558 51.430 52.037 -0.081 0.000 0.737 231 A CB 1.831 20.781 19.000 -0.083 0.000 1.312 231 A HN 0.356 nan 8.150 nan 0.000 0.414 232 V N 1.352 121.236 119.914 -0.050 0.000 2.656 232 V HA 0.452 4.572 4.120 0.000 0.000 0.307 232 V C -0.550 175.572 176.094 0.046 0.000 1.051 232 V CA -0.393 61.883 62.300 -0.040 0.000 0.893 232 V CB 1.786 33.588 31.823 -0.035 0.000 0.999 232 V HN 0.973 nan 8.190 nan 0.000 0.426 233 H N 3.406 122.414 119.070 -0.105 0.000 2.953 233 H HA 0.439 4.995 4.556 0.000 0.000 0.290 233 H C -1.327 173.962 175.328 -0.065 0.000 1.113 233 H CA -0.506 55.521 56.048 -0.034 0.000 1.454 233 H CB 1.086 30.867 29.762 0.031 0.000 1.525 233 H HN 0.756 nan 8.280 nan 0.000 0.505 234 C N 4.810 124.125 119.300 0.025 0.000 2.295 234 C HA 0.291 4.751 4.460 0.000 0.000 0.331 234 C C 0.463 175.481 174.990 0.045 0.000 1.280 234 C CA -0.590 58.396 59.018 -0.054 0.000 1.746 234 C CB -0.246 27.497 27.740 0.004 0.000 2.328 234 C HN 0.831 nan 8.230 nan 0.000 0.521 235 H N 0.694 119.692 119.070 -0.120 0.000 2.511 235 H HA 0.097 4.653 4.556 0.000 0.000 0.346 235 H C -0.009 175.318 175.328 -0.001 0.000 1.128 235 H CA -0.144 55.864 56.048 -0.066 0.000 1.342 235 H CB 1.245 30.961 29.762 -0.076 0.000 1.470 235 H HN 0.615 nan 8.280 nan 0.000 0.546 236 D N 1.191 121.657 120.400 0.111 0.000 2.395 236 D HA 0.021 4.661 4.640 0.000 0.000 0.226 236 D C 1.031 177.350 176.300 0.032 0.000 1.146 236 D CA 0.066 54.106 54.000 0.067 0.000 0.830 236 D CB 0.135 40.956 40.800 0.035 0.000 0.958 236 D HN 0.517 nan 8.370 nan 0.000 0.501 237 T N -0.527 114.049 114.554 0.037 0.000 2.778 237 T HA -0.214 4.136 4.350 0.000 0.000 0.269 237 T C 0.872 175.405 174.700 -0.279 0.000 1.050 237 T CA 1.308 63.341 62.100 -0.111 0.000 1.137 237 T CB -0.208 68.607 68.868 -0.088 0.000 0.860 237 T HN 0.370 nan 8.240 nan 0.000 0.468 238 Y N -0.203 120.102 120.300 0.008 0.000 2.584 238 Y HA 0.448 4.998 4.550 0.000 0.000 0.254 238 Y C 1.676 177.576 175.900 0.000 0.000 1.177 238 Y CA -0.349 57.752 58.100 0.002 0.000 1.216 238 Y CB 0.399 38.857 38.460 -0.004 0.000 1.172 238 Y HN 0.262 nan 8.280 nan 0.000 0.529 239 G N 0.288 109.147 108.800 0.097 0.000 2.143 239 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 239 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 239 G C 0.892 175.832 174.900 0.067 0.000 0.991 239 G CA 0.441 45.578 45.100 0.063 0.000 0.689 239 G HN 0.332 nan 8.290 nan 0.000 0.522 240 Q N -0.740 119.112 119.800 0.087 0.000 2.319 240 Q HA 0.484 4.824 4.340 0.000 0.000 0.202 240 Q C 2.560 178.586 176.000 0.043 0.000 0.896 240 Q CA 0.974 56.810 55.803 0.056 0.000 0.942 240 Q CB 0.046 28.812 28.738 0.046 0.000 1.083 240 Q HN 0.791 nan 8.270 nan 0.000 0.510 241 A N 1.626 124.479 122.820 0.055 0.000 1.852 241 A HA -0.229 4.091 4.320 0.000 0.000 0.217 241 A C 2.048 179.657 177.584 0.041 0.000 1.215 241 A CA 1.757 53.826 52.037 0.053 0.000 0.641 241 A CB -0.824 18.216 19.000 0.067 0.000 0.838 241 A HN 0.335 nan 8.150 nan 0.000 0.450 242 L N -0.646 120.601 121.223 0.040 0.000 2.083 242 L HA -0.034 4.306 4.340 0.000 0.000 0.209 242 L C 2.771 179.657 176.870 0.028 0.000 1.083 242 L CA 2.126 56.988 54.840 0.037 0.000 0.752 242 L CB -0.757 41.326 42.059 0.040 0.000 0.899 242 L HN 0.405 nan 8.230 nan 0.000 0.433 243 A N -0.739 122.095 122.820 0.024 0.000 1.902 243 A HA -0.236 4.084 4.320 0.000 0.000 0.217 243 A C 2.114 179.702 177.584 0.007 0.000 1.181 243 A CA 2.044 54.090 52.037 0.016 0.000 0.623 243 A CB -0.883 18.126 19.000 0.014 0.000 0.818 243 A HN 0.658 nan 8.150 nan 0.000 0.443 244 N N -0.912 117.790 118.700 0.004 0.000 2.188 244 N HA -0.109 4.631 4.740 0.000 0.000 0.184 244 N C 1.639 177.145 175.510 -0.008 0.000 1.018 244 N CA 1.577 54.622 53.050 -0.009 0.000 0.858 244 N CB -0.201 38.277 38.487 -0.016 0.000 0.989 244 N HN 0.438 nan 8.380 nan 0.000 0.426 245 T N 2.229 116.785 114.554 0.004 0.000 2.708 245 T HA -0.101 4.249 4.350 0.000 0.000 0.266 245 T C 1.851 176.553 174.700 0.003 0.000 1.037 245 T CA 0.544 62.648 62.100 0.007 0.000 1.146 245 T CB -0.308 68.573 68.868 0.022 0.000 0.865 245 T HN 0.163 nan 8.240 nan 0.000 0.435 246 L N 0.764 121.991 121.223 0.007 0.000 2.043 246 L HA -0.134 4.206 4.340 0.000 0.000 0.212 246 L C 2.361 179.230 176.870 -0.002 0.000 1.075 246 L CA 2.097 56.940 54.840 0.005 0.000 0.752 246 L CB -0.847 41.218 42.059 0.010 0.000 0.891 246 L HN 0.328 nan 8.230 nan 0.000 0.432 247 M N 0.163 119.759 119.600 -0.006 0.000 2.117 247 M HA -0.109 4.371 4.480 0.000 0.000 0.262 247 M C 2.240 178.530 176.300 -0.017 0.000 1.065 247 M CA 2.147 57.439 55.300 -0.012 0.000 1.114 247 M CB -0.632 31.958 32.600 -0.017 0.000 1.361 247 M HN 0.259 nan 8.290 nan 0.000 0.408 248 A N 0.024 122.833 122.820 -0.019 0.000 1.902 248 A HA -0.119 4.201 4.320 0.000 0.000 0.217 248 A C 2.179 179.752 177.584 -0.019 0.000 1.181 248 A CA 1.824 53.847 52.037 -0.024 0.000 0.623 248 A CB -1.143 17.841 19.000 -0.027 0.000 0.818 248 A HN 0.593 nan 8.150 nan 0.000 0.443 249 L N -0.949 120.267 121.223 -0.012 0.000 2.046 249 L HA -0.249 4.091 4.340 0.000 0.000 0.208 249 L C 2.844 179.708 176.870 -0.009 0.000 1.077 249 L CA 1.568 56.403 54.840 -0.008 0.000 0.747 249 L CB -0.598 41.459 42.059 -0.003 0.000 0.896 249 L HN 0.482 nan 8.230 nan 0.000 0.432 250 Q N -0.880 118.914 119.800 -0.009 0.000 2.226 250 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 250 Q C 2.076 178.068 176.000 -0.013 0.000 0.975 250 Q CA 1.048 56.845 55.803 -0.009 0.000 0.866 250 Q CB -0.000 28.732 28.738 -0.009 0.000 0.915 250 Q HN 0.457 nan 8.270 nan 0.000 0.440 251 M N -1.637 117.953 119.600 -0.017 0.000 2.558 251 M HA 0.087 4.567 4.480 0.000 0.000 0.255 251 M C 1.112 177.398 176.300 -0.022 0.000 1.113 251 M CA 1.051 56.338 55.300 -0.021 0.000 1.097 251 M CB 0.480 33.064 32.600 -0.027 0.000 1.426 251 M HN 0.438 nan 8.290 nan 0.000 0.488 252 G N 0.050 108.839 108.800 -0.018 0.000 2.192 252 G HA2 -0.165 3.796 3.960 0.000 0.000 0.193 252 G HA3 -0.165 3.796 3.960 0.000 0.000 0.193 252 G C 0.102 174.990 174.900 -0.019 0.000 0.999 252 G CA -0.178 44.911 45.100 -0.017 0.000 0.659 252 G HN 0.267 nan 8.290 nan 0.000 0.503 253 V N 2.060 121.960 119.914 -0.023 0.000 2.655 253 V HA 0.441 4.561 4.120 0.000 0.000 0.300 253 V C 1.495 177.580 176.094 -0.015 0.000 1.044 253 V CA 1.292 63.577 62.300 -0.026 0.000 1.095 253 V CB 1.529 33.333 31.823 -0.032 0.000 0.952 253 V HN 0.960 nan 8.190 nan 0.000 0.485 254 S N 2.471 118.164 115.700 -0.012 0.000 2.701 254 S HA 0.282 4.752 4.470 0.000 0.000 0.242 254 S C -0.152 174.448 174.600 0.001 0.000 1.025 254 S CA -0.001 58.199 58.200 -0.001 0.000 1.016 254 S CB 0.800 64.005 63.200 0.008 0.000 0.977 254 S HN 0.812 nan 8.310 nan 0.000 0.546 255 V N 0.164 120.073 119.914 -0.008 0.000 2.709 255 V HA 0.913 5.033 4.120 0.000 0.000 0.308 255 V C -1.180 174.907 176.094 -0.012 0.000 1.062 255 V CA -0.561 61.734 62.300 -0.007 0.000 0.901 255 V CB 1.739 33.556 31.823 -0.008 0.000 1.003 255 V HN 0.323 nan 8.190 nan 0.000 0.425 256 V N 4.785 124.696 119.914 -0.005 0.000 2.888 256 V HA 0.703 4.823 4.120 0.000 0.000 0.309 256 V C -1.462 174.637 176.094 0.010 0.000 1.114 256 V CA -0.392 61.912 62.300 0.007 0.000 0.940 256 V CB 2.445 34.277 31.823 0.015 0.000 1.021 256 V HN 1.064 nan 8.190 nan 0.000 0.426 257 D N 3.786 124.201 120.400 0.026 0.000 2.175 257 D HA 0.804 5.444 4.640 0.000 0.000 0.248 257 D C -0.375 175.971 176.300 0.076 0.000 1.047 257 D CA 0.166 54.159 54.000 -0.012 0.000 0.883 257 D CB 1.842 42.531 40.800 -0.185 0.000 1.180 257 D HN 0.950 nan 8.370 nan 0.000 0.438 258 S N -0.494 115.231 115.700 0.041 0.000 2.588 258 S HA 0.602 5.072 4.470 0.000 0.000 0.269 258 S C -0.984 173.650 174.600 0.056 0.000 1.157 258 S CA -1.011 57.243 58.200 0.090 0.000 0.824 258 S CB 1.704 64.946 63.200 0.069 0.000 1.126 258 S HN 0.182 nan 8.310 nan 0.000 0.464 259 S N 0.668 116.410 115.700 0.071 0.000 2.454 259 S HA 0.523 4.993 4.470 0.000 0.000 0.306 259 S C 1.294 175.914 174.600 0.033 0.000 1.100 259 S CA -0.498 57.730 58.200 0.046 0.000 1.087 259 S CB 0.843 64.073 63.200 0.051 0.000 1.019 259 S HN 0.937 nan 8.310 nan 0.000 0.480 260 V N 4.169 124.099 119.914 0.027 0.000 2.255 260 V HA -0.329 3.791 4.120 0.000 0.000 0.258 260 V C 1.866 177.974 176.094 0.023 0.000 1.069 260 V CA 2.677 64.993 62.300 0.026 0.000 1.082 260 V CB -0.949 30.894 31.823 0.033 0.000 0.707 260 V HN 1.032 nan 8.190 nan 0.000 0.466 261 A N -1.547 121.284 122.820 0.018 0.000 2.705 261 A HA 0.568 4.888 4.320 0.000 0.000 0.294 261 A C 1.201 178.785 177.584 0.001 0.000 1.039 261 A CA 0.735 52.778 52.037 0.010 0.000 1.005 261 A CB 0.341 19.345 19.000 0.006 0.000 1.192 261 A HN 1.718 nan 8.150 nan 0.000 0.513 262 G N -0.142 108.662 108.800 0.007 0.000 2.147 262 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 262 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 262 G C 0.204 175.094 174.900 -0.017 0.000 1.005 262 G CA 0.287 45.385 45.100 -0.003 0.000 0.713 262 G HN 0.551 nan 8.290 nan 0.000 0.515 263 L N 0.014 121.232 121.223 -0.008 0.000 2.492 263 L HA 0.427 4.767 4.340 0.000 0.000 0.280 263 L C 1.490 178.342 176.870 -0.030 0.000 1.240 263 L CA 1.195 56.025 54.840 -0.016 0.000 0.831 263 L CB 0.240 42.297 42.059 -0.004 0.000 1.100 263 L HN 1.397 nan 8.230 nan 0.000 0.505 264 G N 0.949 109.727 108.800 -0.037 0.000 2.722 264 G HA2 0.126 4.086 3.960 0.000 0.000 0.686 264 G HA3 0.126 4.086 3.960 0.000 0.000 0.686 264 G C -0.343 174.504 174.900 -0.089 0.000 1.282 264 G CA -0.533 44.535 45.100 -0.052 0.000 0.817 264 G HN 1.059 nan 8.290 nan 0.000 0.605 265 G N -1.241 107.512 108.800 -0.078 0.000 3.042 265 G HA2 0.735 4.695 3.960 0.000 0.000 0.278 265 G HA3 0.735 4.695 3.960 0.000 0.000 0.278 265 G C -0.412 174.448 174.900 -0.065 0.000 1.371 265 G CA 0.230 45.281 45.100 -0.083 0.000 1.009 265 G HN 1.956 nan 8.290 nan 0.000 0.523 266 C N 0.775 120.064 119.300 -0.019 0.000 2.281 266 C HA 0.620 5.080 4.460 0.000 0.000 0.323 266 C C -1.208 173.848 174.990 0.111 0.000 1.270 266 C CA -1.755 57.319 59.018 0.094 0.000 1.559 266 C CB 1.055 28.875 27.740 0.134 0.000 2.239 266 C HN 0.484 nan 8.230 nan 0.000 0.488 267 P HA -0.093 nan 4.420 nan 0.000 0.222 267 P C 0.011 177.198 177.300 -0.188 0.000 1.142 267 P CA 1.484 64.532 63.100 -0.086 0.000 0.788 267 P CB -0.080 31.505 31.700 -0.191 0.000 0.767 268 Y N -1.754 118.560 120.300 0.024 0.000 2.457 268 Y HA 0.463 5.013 4.550 0.000 0.000 0.263 268 Y C 0.946 176.851 175.900 0.009 0.000 1.164 268 Y CA -0.570 57.541 58.100 0.018 0.000 1.274 268 Y CB -0.174 38.297 38.460 0.018 0.000 1.097 268 Y HN -0.190 nan 8.280 nan 0.000 0.523 269 A N 0.135 123.024 122.820 0.115 0.000 2.363 269 A HA 0.469 4.789 4.320 0.000 0.000 0.296 269 A C 0.341 177.918 177.584 -0.012 0.000 1.237 269 A CA -0.748 51.305 52.037 0.027 0.000 0.773 269 A CB 0.539 19.518 19.000 -0.035 0.000 1.153 269 A HN 0.276 nan 8.150 nan 0.000 0.473 270 Q N 1.872 121.664 119.800 -0.013 0.000 1.933 270 Q HA -0.260 4.080 4.340 0.000 0.000 0.332 270 Q C 1.434 177.415 176.000 -0.032 0.000 1.061 270 Q CA 2.890 58.680 55.803 -0.022 0.000 0.892 270 Q CB -0.412 28.313 28.738 -0.021 0.000 0.986 270 Q HN 0.964 nan 8.270 nan 0.000 0.440 271 G N -1.463 107.313 108.800 -0.040 0.000 4.044 271 G HA2 0.588 4.548 3.960 0.000 0.000 0.297 271 G HA3 0.588 4.548 3.960 0.000 0.000 0.297 271 G C -0.347 174.518 174.900 -0.057 0.000 1.101 271 G CA 0.151 45.225 45.100 -0.043 0.000 0.884 271 G HN 0.518 nan 8.290 nan 0.000 0.538 272 A N 0.575 123.351 122.820 -0.074 0.000 2.250 272 A HA 0.809 5.129 4.320 0.000 0.000 0.283 272 A C 1.027 178.558 177.584 -0.087 0.000 1.206 272 A CA 0.160 52.137 52.037 -0.101 0.000 0.840 272 A CB 0.423 19.325 19.000 -0.163 0.000 1.220 272 A HN 0.822 nan 8.150 nan 0.000 0.505 273 S N -1.624 114.019 115.700 -0.096 0.000 2.707 273 S HA 0.702 5.172 4.470 0.000 0.000 0.276 273 S C 0.667 175.201 174.600 -0.110 0.000 1.179 273 S CA -0.143 58.006 58.200 -0.085 0.000 0.992 273 S CB 1.221 64.381 63.200 -0.067 0.000 1.030 273 S HN 1.275 nan 8.310 nan 0.000 0.554 274 G N 0.386 109.101 108.800 -0.140 0.000 2.727 274 G HA2 0.286 4.246 3.960 0.000 0.000 0.212 274 G HA3 0.286 4.246 3.960 0.000 0.000 0.212 274 G C -0.077 174.625 174.900 -0.331 0.000 2.076 274 G CA -0.569 44.354 45.100 -0.294 0.000 0.744 274 G HN 0.660 nan 8.290 nan 0.000 0.775 275 N N 0.378 118.927 118.700 -0.253 0.000 2.399 275 N HA 0.185 4.925 4.740 0.000 0.000 0.250 275 N C -0.465 175.077 175.510 0.054 0.000 1.272 275 N CA -0.415 52.631 53.050 -0.007 0.000 0.928 275 N CB 1.525 40.089 38.487 0.128 0.000 1.158 275 N HN 0.211 nan 8.380 nan 0.000 0.463 276 L N 1.165 122.464 121.223 0.127 0.000 2.367 276 L HA 0.272 4.612 4.340 0.000 0.000 0.275 276 L C 0.089 177.000 176.870 0.068 0.000 1.129 276 L CA -0.379 54.514 54.840 0.090 0.000 0.839 276 L CB 0.043 42.166 42.059 0.107 0.000 1.133 276 L HN 0.577 nan 8.230 nan 0.000 0.453 277 A N 3.824 126.669 122.820 0.042 0.000 2.492 277 A HA 0.271 4.591 4.320 0.000 0.000 0.254 277 A C 1.255 178.862 177.584 0.039 0.000 1.091 277 A CA 0.440 52.496 52.037 0.032 0.000 0.768 277 A CB -0.274 18.735 19.000 0.016 0.000 1.028 277 A HN 0.964 nan 8.150 nan 0.000 0.498 278 T N 2.434 117.010 114.554 0.037 0.000 2.788 278 T HA -0.137 4.213 4.350 0.000 0.000 0.268 278 T C 1.541 176.264 174.700 0.037 0.000 1.044 278 T CA 2.246 64.367 62.100 0.034 0.000 1.139 278 T CB -0.172 68.709 68.868 0.023 0.000 0.867 278 T HN 0.827 nan 8.240 nan 0.000 0.454 279 E N 1.336 121.558 120.200 0.038 0.000 2.072 279 E HA -0.099 4.252 4.350 0.000 0.000 0.191 279 E C 2.056 178.705 176.600 0.082 0.000 0.985 279 E CA 1.081 57.513 56.400 0.052 0.000 0.801 279 E CB -0.216 29.507 29.700 0.038 0.000 0.750 279 E HN 0.408 nan 8.360 nan 0.000 0.452 280 D N 0.174 120.608 120.400 0.057 0.000 2.178 280 D HA -0.122 4.518 4.640 0.000 0.000 0.202 280 D C 1.893 178.260 176.300 0.112 0.000 0.974 280 D CA 0.535 54.576 54.000 0.067 0.000 0.841 280 D CB -0.140 40.674 40.800 0.024 0.000 0.953 280 D HN 0.102 nan 8.370 nan 0.000 0.478 281 L N 1.079 122.350 121.223 0.080 0.000 2.023 281 L HA -0.110 4.230 4.340 0.000 0.000 0.205 281 L C 2.366 179.275 176.870 0.065 0.000 1.073 281 L CA 1.289 56.170 54.840 0.068 0.000 0.745 281 L CB -0.733 41.354 42.059 0.047 0.000 0.900 281 L HN 0.036 nan 8.230 nan 0.000 0.435 282 V N -1.899 118.049 119.914 0.057 0.000 2.490 282 V HA -0.287 3.833 4.120 0.000 0.000 0.250 282 V C 2.371 178.486 176.094 0.035 0.000 1.061 282 V CA 1.854 64.170 62.300 0.027 0.000 1.064 282 V CB -1.575 30.256 31.823 0.012 0.000 0.670 282 V HN 0.611 nan 8.190 nan 0.000 0.461 283 Y N 0.830 121.126 120.300 -0.006 0.000 2.070 283 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 283 Y C 2.715 178.614 175.900 -0.001 0.000 1.148 283 Y CA 2.930 61.029 58.100 -0.002 0.000 1.125 283 Y CB -0.273 38.187 38.460 0.001 0.000 0.975 283 Y HN 0.276 nan 8.280 nan 0.000 0.492 284 M N -0.373 119.314 119.600 0.146 0.000 2.080 284 M HA -0.266 4.214 4.480 0.000 0.000 0.260 284 M C 2.035 178.315 176.300 -0.034 0.000 1.068 284 M CA 2.089 57.427 55.300 0.064 0.000 1.109 284 M CB -0.427 32.229 32.600 0.094 0.000 1.342 284 M HN 0.454 nan 8.290 nan 0.000 0.405 285 L N -0.084 121.126 121.223 -0.023 0.000 2.012 285 L HA -0.250 4.090 4.340 0.000 0.000 0.210 285 L C 2.372 179.201 176.870 -0.069 0.000 1.073 285 L CA 1.737 56.554 54.840 -0.037 0.000 0.748 285 L CB -0.959 41.082 42.059 -0.030 0.000 0.891 285 L HN 0.415 nan 8.230 nan 0.000 0.431 286 E N 0.008 120.143 120.200 -0.108 0.000 2.077 286 E HA -0.178 4.172 4.350 0.000 0.000 0.193 286 E C 2.204 178.712 176.600 -0.153 0.000 0.989 286 E CA 1.090 57.415 56.400 -0.125 0.000 0.800 286 E CB -0.337 29.273 29.700 -0.150 0.000 0.746 286 E HN 0.577 nan 8.360 nan 0.000 0.452 287 G N 1.067 109.725 108.800 -0.237 0.000 2.462 287 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 287 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 287 G C 1.418 176.258 174.900 -0.099 0.000 1.121 287 G CA 0.309 45.288 45.100 -0.203 0.000 0.758 287 G HN 0.086 nan 8.290 nan 0.000 0.559 288 L N 0.448 121.626 121.223 -0.075 0.000 2.492 288 L HA 0.278 4.618 4.340 0.000 0.000 0.223 288 L C 2.169 179.022 176.870 -0.028 0.000 1.132 288 L CA 0.993 55.810 54.840 -0.038 0.000 0.850 288 L CB -0.605 41.440 42.059 -0.024 0.000 0.966 288 L HN 0.448 nan 8.230 nan 0.000 0.454 289 G N -0.187 108.592 108.800 -0.035 0.000 2.136 289 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 289 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 289 G C 0.455 175.360 174.900 0.008 0.000 0.989 289 G CA 0.248 45.340 45.100 -0.015 0.000 0.682 289 G HN 0.315 nan 8.290 nan 0.000 0.522 290 I N 0.655 121.227 120.570 0.003 0.000 2.396 290 I HA 0.312 4.483 4.170 0.000 0.000 0.292 290 I C 0.841 176.982 176.117 0.040 0.000 0.999 290 I CA -1.032 60.282 61.300 0.024 0.000 1.310 290 I CB 0.967 38.970 38.000 0.006 0.000 1.404 290 I HN 0.240 nan 8.210 nan 0.000 0.496 291 H N 4.261 123.323 119.070 -0.013 0.000 2.646 291 H HA 0.170 4.726 4.556 0.000 0.000 0.325 291 H C 0.698 176.021 175.328 -0.008 0.000 1.075 291 H CA 0.248 56.289 56.048 -0.011 0.000 1.421 291 H CB 1.080 30.837 29.762 -0.007 0.000 1.461 291 H HN 0.711 nan 8.280 nan 0.000 0.525 292 T N 0.104 114.210 114.554 -0.747 0.000 2.980 292 T HA 0.204 4.555 4.350 0.000 0.000 0.252 292 T C 1.606 175.926 174.700 -0.635 0.000 0.962 292 T CA 0.310 62.105 62.100 -0.508 0.000 0.932 292 T CB -0.181 68.544 68.868 -0.239 0.000 1.188 292 T HN 0.869 nan 8.240 nan 0.000 0.500 293 G N 1.301 109.598 108.800 -0.839 0.000 2.155 293 G HA2 -0.210 3.750 3.960 0.000 0.000 0.257 293 G HA3 -0.210 3.750 3.960 0.000 0.000 0.257 293 G C 0.037 174.868 174.900 -0.116 0.000 0.983 293 G CA 0.213 45.143 45.100 -0.283 0.000 0.676 293 G HN 0.815 nan 8.290 nan 0.000 0.528 294 V N 1.060 120.892 119.914 -0.137 0.000 2.532 294 V HA 0.467 4.587 4.120 0.000 0.000 0.295 294 V C 0.486 176.555 176.094 -0.042 0.000 1.041 294 V CA -1.011 61.245 62.300 -0.074 0.000 0.926 294 V CB 1.863 33.643 31.823 -0.073 0.000 0.992 294 V HN 0.402 nan 8.190 nan 0.000 0.457 295 N N 3.481 122.169 118.700 -0.020 0.000 2.420 295 N HA 0.093 4.833 4.740 0.000 0.000 0.249 295 N C 0.691 176.202 175.510 0.002 0.000 1.033 295 N CA -0.477 52.571 53.050 -0.003 0.000 0.944 295 N CB 1.504 39.995 38.487 0.006 0.000 1.113 295 N HN 0.630 nan 8.380 nan 0.000 0.502 296 L N 4.814 126.043 121.223 0.010 0.000 2.042 296 L HA -0.191 4.149 4.340 0.000 0.000 0.210 296 L C 2.146 179.034 176.870 0.030 0.000 1.076 296 L CA 1.823 56.679 54.840 0.027 0.000 0.749 296 L CB -0.444 41.643 42.059 0.047 0.000 0.893 296 L HN 0.600 nan 8.230 nan 0.000 0.432 297 Q N 0.161 119.978 119.800 0.027 0.000 2.050 297 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 297 Q C 2.148 178.161 176.000 0.022 0.000 0.980 297 Q CA 1.866 57.685 55.803 0.027 0.000 0.840 297 Q CB -0.615 28.138 28.738 0.024 0.000 0.898 297 Q HN 0.583 nan 8.270 nan 0.000 0.424 298 K N 0.555 120.964 120.400 0.016 0.000 2.211 298 K HA 0.009 4.329 4.320 0.000 0.000 0.203 298 K C 2.204 178.810 176.600 0.010 0.000 1.050 298 K CA 0.399 56.692 56.287 0.010 0.000 0.945 298 K CB -0.103 32.400 32.500 0.005 0.000 0.732 298 K HN 0.150 nan 8.250 nan 0.000 0.451 299 L N 1.175 122.404 121.223 0.010 0.000 2.056 299 L HA -0.147 4.193 4.340 0.000 0.000 0.207 299 L C 2.149 179.034 176.870 0.025 0.000 1.078 299 L CA 1.157 56.004 54.840 0.012 0.000 0.749 299 L CB -0.163 41.903 42.059 0.011 0.000 0.901 299 L HN 0.201 nan 8.230 nan 0.000 0.433 300 L N -0.285 120.955 121.223 0.028 0.000 2.083 300 L HA -0.241 4.099 4.340 0.000 0.000 0.209 300 L C 2.492 179.387 176.870 0.041 0.000 1.083 300 L CA 1.351 56.210 54.840 0.032 0.000 0.752 300 L CB -0.431 41.646 42.059 0.030 0.000 0.899 300 L HN 0.315 nan 8.230 nan 0.000 0.433 301 E N 0.033 120.257 120.200 0.040 0.000 2.153 301 E HA -0.202 4.149 4.350 0.000 0.000 0.194 301 E C 2.294 178.943 176.600 0.082 0.000 0.988 301 E CA 1.050 57.481 56.400 0.052 0.000 0.811 301 E CB -0.152 29.568 29.700 0.032 0.000 0.746 301 E HN 0.525 nan 8.360 nan 0.000 0.466 302 A N 1.354 124.215 122.820 0.069 0.000 1.873 302 A HA -0.067 4.253 4.320 0.000 0.000 0.215 302 A C 2.479 180.152 177.584 0.147 0.000 1.186 302 A CA 1.583 53.683 52.037 0.104 0.000 0.616 302 A CB -1.118 17.917 19.000 0.058 0.000 0.823 302 A HN 0.349 nan 8.150 nan 0.000 0.442 303 G N -0.130 108.723 108.800 0.088 0.000 2.432 303 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 303 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 303 G C 1.459 176.398 174.900 0.064 0.000 1.135 303 G CA 1.350 46.489 45.100 0.066 0.000 0.767 303 G HN 0.603 nan 8.290 nan 0.000 0.550 304 N N 0.002 118.750 118.700 0.081 0.000 2.084 304 N HA -0.125 4.615 4.740 0.000 0.000 0.190 304 N C 1.810 177.378 175.510 0.097 0.000 1.030 304 N CA 1.208 54.301 53.050 0.072 0.000 0.849 304 N CB -0.397 38.136 38.487 0.075 0.000 1.012 304 N HN 0.246 nan 8.380 nan 0.000 0.423 305 F N 0.708 120.658 119.950 0.000 0.000 2.046 305 F HA -0.124 4.403 4.527 0.000 0.000 0.297 305 F C 2.129 177.928 175.800 -0.002 0.000 1.123 305 F CA 1.252 59.252 58.000 0.000 0.000 1.199 305 F CB -0.859 38.142 39.000 0.003 0.000 0.972 305 F HN 0.154 nan 8.300 nan 0.000 0.474 306 I N 0.272 120.783 120.570 -0.097 0.000 2.226 306 I HA -0.283 3.887 4.170 0.000 0.000 0.245 306 I C 2.366 178.373 176.117 -0.183 0.000 1.100 306 I CA 1.482 62.655 61.300 -0.212 0.000 1.374 306 I CB -1.113 36.881 38.000 -0.010 0.000 1.057 306 I HN 0.364 nan 8.210 nan 0.000 0.413 307 C N 0.239 119.482 119.300 -0.094 0.000 2.413 307 C HA -0.179 4.282 4.460 0.000 0.000 0.276 307 C C 2.697 177.623 174.990 -0.106 0.000 1.248 307 C CA 1.069 60.041 59.018 -0.077 0.000 1.742 307 C CB -1.253 26.463 27.740 -0.039 0.000 2.017 307 C HN 0.579 nan 8.230 nan 0.000 0.481 308 Q N 0.469 120.191 119.800 -0.130 0.000 1.993 308 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 308 Q C 2.218 178.102 176.000 -0.193 0.000 0.984 308 Q CA 1.677 57.400 55.803 -0.133 0.000 0.837 308 Q CB -0.384 28.289 28.738 -0.110 0.000 0.902 308 Q HN 0.674 nan 8.270 nan 0.000 0.423 309 A N 0.100 122.710 122.820 -0.350 0.000 2.247 309 A HA -0.035 4.285 4.320 0.000 0.000 0.205 309 A C 1.285 178.734 177.584 -0.225 0.000 1.261 309 A CA 0.617 52.441 52.037 -0.357 0.000 0.853 309 A CB -0.127 18.477 19.000 -0.661 0.000 0.793 309 A HN 0.313 nan 8.150 nan 0.000 0.487 310 L N -1.588 119.536 121.223 -0.165 0.000 3.327 310 L HA 0.286 4.626 4.340 0.000 0.000 0.299 310 L C 0.509 177.331 176.870 -0.080 0.000 1.201 310 L CA 0.723 55.497 54.840 -0.110 0.000 1.059 310 L CB -0.472 41.528 42.059 -0.099 0.000 1.488 310 L HN 0.592 nan 8.230 nan 0.000 0.609 311 N N 0.890 119.542 118.700 -0.081 0.000 2.740 311 N HA -0.250 4.490 4.740 0.000 0.000 0.248 311 N C -0.514 174.967 175.510 -0.049 0.000 1.062 311 N CA 0.858 53.873 53.050 -0.059 0.000 0.704 311 N CB -0.359 38.098 38.487 -0.050 0.000 0.968 311 N HN 0.597 nan 8.380 nan 0.000 0.547 312 R N -0.898 119.571 120.500 -0.051 0.000 2.739 312 R HA 0.533 4.873 4.340 0.000 0.000 0.271 312 R C -1.328 174.949 176.300 -0.038 0.000 1.010 312 R CA -1.088 54.987 56.100 -0.042 0.000 0.897 312 R CB 0.587 30.861 30.300 -0.042 0.000 1.236 312 R HN -0.145 nan 8.270 nan 0.000 0.466 313 K N 0.671 121.051 120.400 -0.032 0.000 2.118 313 K HA 0.260 4.580 4.320 0.000 0.000 0.264 313 K C -0.170 176.414 176.600 -0.026 0.000 1.000 313 K CA -0.578 55.692 56.287 -0.027 0.000 0.929 313 K CB 1.717 34.202 32.500 -0.024 0.000 1.021 313 K HN 0.760 nan 8.250 nan 0.000 0.463 314 T N 0.072 114.613 114.554 -0.021 0.000 2.903 314 T HA 0.020 4.370 4.350 0.000 0.000 0.314 314 T C 0.868 175.556 174.700 -0.021 0.000 1.078 314 T CA 0.141 62.231 62.100 -0.018 0.000 1.114 314 T CB 0.313 69.174 68.868 -0.012 0.000 0.987 314 T HN 0.450 nan 8.240 nan 0.000 0.548 315 S N 2.217 117.906 115.700 -0.019 0.000 2.540 315 S HA 0.179 4.649 4.470 0.000 0.000 0.218 315 S C 0.722 175.311 174.600 -0.018 0.000 0.977 315 S CA -0.314 57.873 58.200 -0.021 0.000 0.918 315 S CB 0.249 63.435 63.200 -0.023 0.000 0.806 315 S HN 0.736 nan 8.310 nan 0.000 0.496 316 S N 2.222 117.913 115.700 -0.016 0.000 2.455 316 S HA 0.177 4.647 4.470 0.000 0.000 0.278 316 S C 1.246 175.826 174.600 -0.033 0.000 1.216 316 S CA -0.529 57.661 58.200 -0.017 0.000 1.055 316 S CB 0.257 63.452 63.200 -0.008 0.000 0.939 316 S HN 0.102 nan 8.310 nan 0.000 0.494 317 K N 3.924 124.297 120.400 -0.046 0.000 2.097 317 K HA -0.048 4.272 4.320 0.000 0.000 0.206 317 K C 1.964 178.506 176.600 -0.097 0.000 1.049 317 K CA 0.955 57.202 56.287 -0.067 0.000 0.933 317 K CB -0.619 31.836 32.500 -0.075 0.000 0.717 317 K HN 0.573 nan 8.250 nan 0.000 0.442 318 V N 1.524 121.370 119.914 -0.114 0.000 2.295 318 V HA -0.228 3.892 4.120 0.000 0.000 0.246 318 V C 2.493 178.543 176.094 -0.073 0.000 1.049 318 V CA 1.955 64.169 62.300 -0.144 0.000 1.024 318 V CB -0.795 30.957 31.823 -0.118 0.000 0.648 318 V HN 0.272 nan 8.190 nan 0.000 0.447 319 A N -0.790 122.007 122.820 -0.039 0.000 1.902 319 A HA -0.296 4.024 4.320 0.000 0.000 0.217 319 A C 2.159 179.729 177.584 -0.024 0.000 1.181 319 A CA 1.921 53.947 52.037 -0.019 0.000 0.623 319 A CB -0.549 18.447 19.000 -0.007 0.000 0.818 319 A HN 0.616 nan 8.150 nan 0.000 0.443 320 Q N -1.062 118.718 119.800 -0.033 0.000 2.234 320 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 320 Q C 1.984 177.963 176.000 -0.034 0.000 0.980 320 Q CA 1.349 57.133 55.803 -0.032 0.000 0.869 320 Q CB -0.254 28.462 28.738 -0.036 0.000 0.912 320 Q HN 0.712 nan 8.270 nan 0.000 0.436 321 A N -0.889 121.903 122.820 -0.047 0.000 2.229 321 A HA 0.072 4.392 4.320 0.000 0.000 0.211 321 A C 1.860 179.425 177.584 -0.032 0.000 1.193 321 A CA 0.335 52.344 52.037 -0.046 0.000 0.879 321 A CB 0.219 19.175 19.000 -0.073 0.000 0.911 321 A HN 0.158 nan 8.150 nan 0.000 0.492 322 T N -1.201 113.337 114.554 -0.026 0.000 2.809 322 T HA 0.124 4.474 4.350 0.000 0.000 0.260 322 T C 0.513 175.213 174.700 -0.000 0.000 1.039 322 T CA 1.424 63.520 62.100 -0.007 0.000 1.141 322 T CB -0.247 68.623 68.868 0.003 0.000 0.869 322 T HN 0.491 nan 8.240 nan 0.000 0.437 323 C N 0.000 119.299 119.300 -0.002 0.000 2.653 323 C HA 0.000 4.460 4.460 0.000 0.000 0.325 323 C CA 0.000 59.019 59.018 0.002 0.000 1.963 323 C CB 0.000 27.745 27.740 0.008 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568