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 3g9q_1_A DATA FIRST_RESID 54 DATA SEQUENCE IPKHPKRVVV XADGYYGYFK TLGINVVGAP ENVFKNPYYK GKTNGVENIG DATA SEQUENCE DGTSVEKVID LNPDLIIVWT TXXADIKKLE KIAPTVAVKY DKLDNIEQLK DATA SEQUENCE EFAKXTGTED KAEKWLAKWD KKVAAAKTKI KKAVGDKTIS IXQTNGKDIY DATA SEQUENCE VFGKDFGRGG SIIYKDLGLQ ATKLTKEKAI DQGPGYTSIS LEKLPDFAGD DATA SEQUENCE YIFAGPWQSX XXXGGVFESS IWKNLNAVKN GHVYKXDPIG FYFTDPISLE DATA SEQUENCE GQLEFITESL TKLE 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.120 176.117 0.005 0.000 1.063 54 I CA 0.000 61.305 61.300 0.008 0.000 1.566 54 I CB 0.000 38.008 38.000 0.014 0.000 1.214 55 P HA 0.290 nan 4.420 nan 0.000 0.276 55 P C -1.126 176.174 177.300 -0.000 0.000 1.230 55 P CA -0.340 62.765 63.100 0.008 0.000 0.776 55 P CB 1.001 32.708 31.700 0.012 0.000 0.888 56 K N 2.042 122.439 120.400 -0.005 0.000 2.205 56 K HA 0.153 3.648 4.320 -1.376 0.000 0.279 56 K C 0.430 177.033 176.600 0.006 0.000 1.027 56 K CA -0.456 55.793 56.287 -0.063 0.000 0.932 56 K CB 0.212 32.675 32.500 -0.061 0.000 1.032 56 K HN 0.586 nan 8.250 nan 0.000 0.466 57 H N -0.053 119.020 119.070 0.004 0.000 2.750 57 H HA -0.098 3.632 4.556 -1.377 0.000 0.327 57 H C -2.042 173.287 175.328 0.002 0.000 1.199 57 H CA -0.104 55.945 56.048 0.001 0.000 1.149 57 H CB -1.686 28.074 29.762 -0.004 0.000 1.543 57 H HN 0.487 nan 8.280 nan 0.000 0.427 58 P HA 0.051 nan 4.420 nan 0.000 0.268 58 P C 0.725 178.051 177.300 0.044 0.000 1.205 58 P CA 0.004 63.134 63.100 0.051 0.000 0.771 58 P CB 1.096 32.812 31.700 0.028 0.000 0.858 59 K N 1.816 122.230 120.400 0.023 0.000 2.262 59 K HA 0.067 3.561 4.320 -1.376 0.000 0.200 59 K C 0.690 177.286 176.600 -0.008 0.000 1.049 59 K CA 0.757 57.050 56.287 0.009 0.000 0.979 59 K CB 0.226 32.728 32.500 0.004 0.000 0.773 59 K HN 0.408 nan 8.250 nan 0.000 0.474 60 R N 1.100 121.589 120.500 -0.019 0.000 2.507 60 R HA 0.307 3.821 4.340 -1.376 0.000 0.298 60 R C -1.532 174.729 176.300 -0.065 0.000 1.087 60 R CA -0.376 55.702 56.100 -0.037 0.000 0.917 60 R CB 2.142 32.423 30.300 -0.032 0.000 1.173 60 R HN -0.163 nan 8.270 nan 0.000 0.472 61 V N 3.609 123.464 119.914 -0.099 0.000 2.459 61 V HA 0.392 3.687 4.120 -1.376 0.000 0.295 61 V C -0.057 175.918 176.094 -0.198 0.000 1.029 61 V CA -0.850 61.341 62.300 -0.181 0.000 0.874 61 V CB 2.133 33.777 31.823 -0.298 0.000 0.985 61 V HN 0.389 nan 8.190 nan 0.000 0.438 62 V N 6.066 125.862 119.914 -0.197 0.000 2.347 62 V HA 0.474 3.768 4.120 -1.376 0.000 0.280 62 V C 0.115 176.070 176.094 -0.233 0.000 1.021 62 V CA -0.259 61.940 62.300 -0.167 0.000 0.847 62 V CB 1.613 33.370 31.823 -0.111 0.000 0.990 62 V HN 0.655 nan 8.190 nan 0.000 0.444 66 D N 1.799 122.073 120.400 -0.209 0.000 2.191 66 D HA -0.261 3.553 4.640 -1.376 0.000 0.190 66 D C 1.598 177.999 176.300 0.167 0.000 1.007 66 D CA 1.979 56.021 54.000 0.070 0.000 0.865 66 D CB -0.600 40.392 40.800 0.319 0.000 0.929 66 D HN 0.866 nan 8.370 nan 0.000 0.447 67 G N -1.019 107.951 108.800 0.284 0.000 2.653 67 G HA2 -0.189 2.945 3.960 -1.376 0.000 0.212 67 G HA3 -0.189 2.945 3.960 -1.376 0.000 0.212 67 G C 0.678 175.776 174.900 0.330 0.000 1.138 67 G CA 0.388 45.780 45.100 0.487 0.000 0.782 67 G HN 0.303 nan 8.290 nan 0.000 0.535 68 Y N -2.311 118.160 120.300 0.285 0.000 2.430 68 Y HA 0.210 3.918 4.550 -1.404 0.000 0.248 68 Y C 1.915 177.994 175.900 0.298 0.000 1.108 68 Y CA -1.712 56.611 58.100 0.372 0.000 1.264 68 Y CB -0.665 37.866 38.460 0.118 0.000 1.172 68 Y HN 0.255 nan 8.280 nan 0.000 0.520 69 Y N 1.131 121.493 120.300 0.103 0.000 2.069 69 Y HA -0.278 3.432 4.550 -1.400 0.000 0.278 69 Y C 2.437 178.255 175.900 -0.137 0.000 1.175 69 Y CA 2.089 60.104 58.100 -0.143 0.000 1.134 69 Y CB -0.707 37.486 38.460 -0.445 0.000 0.965 69 Y HN 0.103 nan 8.280 nan 0.000 0.498 70 G N -1.675 106.989 108.800 -0.227 0.000 2.479 70 G HA2 -0.295 2.839 3.960 -1.376 0.000 0.220 70 G HA3 -0.295 2.839 3.960 -1.376 0.000 0.220 70 G C 1.273 175.952 174.900 -0.369 0.000 1.115 70 G CA 1.022 45.933 45.100 -0.316 0.000 0.757 70 G HN 0.551 nan 8.290 nan 0.000 0.560 71 Y N -0.421 119.775 120.300 -0.173 0.000 2.163 71 Y HA 0.080 3.797 4.550 -1.388 0.000 0.288 71 Y C 2.428 178.101 175.900 -0.378 0.000 1.136 71 Y CA 1.073 59.031 58.100 -0.236 0.000 1.147 71 Y CB -0.392 38.042 38.460 -0.044 0.000 0.987 71 Y HN 0.195 nan 8.280 nan 0.000 0.509 72 F N -0.209 119.588 119.950 -0.255 0.000 2.259 72 F HA -0.119 4.280 4.527 -0.214 0.000 0.298 72 F C 2.300 177.886 175.800 -0.355 0.000 1.088 72 F CA 1.146 58.954 58.000 -0.320 0.000 1.358 72 F CB -0.215 38.562 39.000 -0.371 0.000 1.040 72 F HN -0.121 nan 8.300 nan 0.000 0.505 73 K N 0.561 120.747 120.400 -0.358 0.000 2.026 73 K HA -0.122 3.372 4.320 -1.376 0.000 0.208 73 K C 1.933 178.372 176.600 -0.268 0.000 1.048 73 K CA 2.096 58.143 56.287 -0.399 0.000 0.929 73 K CB -0.920 31.209 32.500 -0.619 0.000 0.713 73 K HN 0.081 nan 8.250 nan 0.000 0.439 74 T N 1.436 115.801 114.554 -0.315 0.000 2.684 74 T HA -0.124 3.400 4.350 -1.376 0.000 0.267 74 T C 1.397 175.984 174.700 -0.188 0.000 1.036 74 T CA 1.379 63.305 62.100 -0.290 0.000 1.148 74 T CB -0.211 68.338 68.868 -0.531 0.000 0.863 74 T HN 0.024 nan 8.240 nan 0.000 0.436 75 L N 0.456 121.557 121.223 -0.204 0.000 2.275 75 L HA 0.166 3.681 4.340 -1.376 0.000 0.215 75 L C 2.286 179.108 176.870 -0.081 0.000 1.119 75 L CA 1.563 56.318 54.840 -0.142 0.000 0.790 75 L CB -1.507 40.427 42.059 -0.208 0.000 0.919 75 L HN 0.613 nan 8.230 nan 0.000 0.443 76 G N -1.271 107.476 108.800 -0.087 0.000 2.176 76 G HA2 -0.261 2.874 3.960 -1.376 0.000 0.232 76 G HA3 -0.261 2.874 3.960 -1.376 0.000 0.232 76 G C 0.303 175.190 174.900 -0.022 0.000 0.986 76 G CA -0.038 45.033 45.100 -0.048 0.000 0.643 76 G HN 0.226 nan 8.290 nan 0.000 0.522 77 I N 1.831 122.398 120.570 -0.006 0.000 2.587 77 I HA 0.175 3.520 4.170 -1.376 0.000 0.284 77 I C 0.782 176.904 176.117 0.009 0.000 1.134 77 I CA -0.554 60.775 61.300 0.048 0.000 1.410 77 I CB 0.665 38.769 38.000 0.174 0.000 1.392 77 I HN 0.296 nan 8.210 nan 0.000 0.545 78 N N 6.189 124.889 118.700 0.000 0.000 2.452 78 N HA 0.108 4.023 4.740 -1.376 0.000 0.266 78 N C -1.009 174.479 175.510 -0.037 0.000 1.209 78 N CA 0.093 53.132 53.050 -0.019 0.000 0.929 78 N CB 0.530 39.009 38.487 -0.012 0.000 1.063 78 N HN 0.300 nan 8.380 nan 0.000 0.472 79 V N 4.713 124.604 119.914 -0.039 0.000 2.398 79 V HA 0.157 3.452 4.120 -1.376 0.000 0.286 79 V C 1.233 177.320 176.094 -0.011 0.000 1.026 79 V CA -0.597 61.675 62.300 -0.047 0.000 0.868 79 V CB 1.350 33.167 31.823 -0.011 0.000 0.982 79 V HN 0.682 nan 8.190 nan 0.000 0.443 80 V N 1.567 121.460 119.914 -0.036 0.000 3.644 80 V HA 0.645 3.939 4.120 -1.376 0.000 0.267 80 V C 0.673 176.759 176.094 -0.013 0.000 1.277 80 V CA 0.833 63.121 62.300 -0.020 0.000 1.096 80 V CB 0.152 31.957 31.823 -0.031 0.000 0.828 80 V HN 0.869 nan 8.190 nan 0.000 0.446 81 G N -0.750 108.035 108.800 -0.025 0.000 2.733 81 G HA2 0.824 3.959 3.960 -1.376 0.000 0.297 81 G HA3 0.824 3.959 3.960 -1.376 0.000 0.297 81 G C -1.260 173.623 174.900 -0.027 0.000 1.422 81 G CA -0.112 44.979 45.100 -0.015 0.000 0.942 81 G HN 1.015 nan 8.290 nan 0.000 0.510 82 A N 2.303 125.135 122.820 0.020 0.000 2.594 82 A HA 0.982 4.476 4.320 -1.376 0.000 0.295 82 A C -2.988 174.648 177.584 0.087 0.000 1.071 82 A CA -1.337 50.688 52.037 -0.020 0.000 0.685 82 A CB 2.216 21.059 19.000 -0.262 0.000 1.285 82 A HN 0.572 nan 8.150 nan 0.000 0.405 83 P HA 0.134 nan 4.420 nan 0.000 0.274 83 P C 0.319 177.702 177.300 0.138 0.000 1.260 83 P CA 0.025 63.156 63.100 0.051 0.000 0.793 83 P CB 0.740 32.460 31.700 0.033 0.000 1.048 84 E N 0.550 120.796 120.200 0.077 0.000 2.085 84 E HA -0.178 3.346 4.350 -1.376 0.000 0.194 84 E C 1.695 178.393 176.600 0.163 0.000 0.994 84 E CA 1.205 57.666 56.400 0.101 0.000 0.801 84 E CB -0.677 29.026 29.700 0.004 0.000 0.743 84 E HN 0.398 nan 8.360 nan 0.000 0.453 85 N N 0.608 119.371 118.700 0.104 0.000 2.069 85 N HA -0.187 3.728 4.740 -1.376 0.000 0.196 85 N C 2.086 177.690 175.510 0.156 0.000 1.024 85 N CA 1.578 54.702 53.050 0.124 0.000 0.869 85 N CB -0.654 37.955 38.487 0.204 0.000 1.035 85 N HN 0.049 nan 8.380 nan 0.000 0.434 86 V N 0.998 120.961 119.914 0.082 0.000 2.282 86 V HA -0.228 3.067 4.120 -1.376 0.000 0.249 86 V C 1.522 177.501 176.094 -0.192 0.000 1.057 86 V CA 1.565 63.800 62.300 -0.108 0.000 1.032 86 V CB -0.783 30.674 31.823 -0.610 0.000 0.645 86 V HN 0.159 nan 8.190 nan 0.000 0.447 87 F N -0.044 119.851 119.950 -0.091 0.000 2.754 87 F HA 0.152 3.849 4.527 -1.382 0.000 0.303 87 F C 1.789 177.564 175.800 -0.041 0.000 1.196 87 F CA 0.566 58.520 58.000 -0.076 0.000 1.416 87 F CB -0.493 38.450 39.000 -0.096 0.000 1.092 87 F HN 0.109 nan 8.300 nan 0.000 0.541 88 K N -1.159 119.293 120.400 0.087 0.000 2.511 88 K HA 0.064 3.559 4.320 -1.376 0.000 0.209 88 K C 0.378 176.965 176.600 -0.022 0.000 1.301 88 K CA -0.191 56.115 56.287 0.033 0.000 0.967 88 K CB 0.265 32.776 32.500 0.019 0.000 1.109 88 K HN -0.065 nan 8.250 nan 0.000 0.561 89 N N 3.410 122.090 118.700 -0.033 0.000 2.440 89 N HA -0.008 3.906 4.740 -1.376 0.000 0.265 89 N C -1.699 173.681 175.510 -0.216 0.000 1.239 89 N CA -1.437 51.522 53.050 -0.151 0.000 0.909 89 N CB 1.092 39.315 38.487 -0.440 0.000 1.066 89 N HN -0.051 nan 8.380 nan 0.000 0.474 90 P HA -0.143 nan 4.420 nan 0.000 0.222 90 P C 0.448 177.583 177.300 -0.274 0.000 1.147 90 P CA 1.401 64.308 63.100 -0.323 0.000 0.790 90 P CB -0.033 31.396 31.700 -0.451 0.000 0.780 91 Y N -2.597 117.617 120.300 -0.144 0.000 2.511 91 Y HA 0.043 3.765 4.550 -1.379 0.000 0.279 91 Y C 2.284 178.202 175.900 0.031 0.000 1.157 91 Y CA -0.016 58.020 58.100 -0.106 0.000 1.300 91 Y CB -0.221 38.127 38.460 -0.186 0.000 1.052 91 Y HN -0.032 nan 8.280 nan 0.000 0.529 92 Y N 0.524 120.824 120.300 0.001 0.000 2.503 92 Y HA -0.084 3.651 4.550 -1.359 0.000 0.236 92 Y C 2.344 178.189 175.900 -0.092 0.000 1.047 92 Y CA -0.126 57.935 58.100 -0.066 0.000 1.267 92 Y CB -0.276 38.059 38.460 -0.209 0.000 1.093 92 Y HN -0.211 nan 8.280 nan 0.000 0.490 93 K N 0.994 121.426 120.400 0.053 0.000 2.242 93 K HA -0.200 3.295 4.320 -1.376 0.000 0.206 93 K C 1.896 178.509 176.600 0.021 0.000 1.045 93 K CA 1.572 57.853 56.287 -0.010 0.000 0.930 93 K CB -1.085 31.416 32.500 0.000 0.000 0.726 93 K HN 0.459 nan 8.250 nan 0.000 0.462 94 G N 1.063 109.887 108.800 0.039 0.000 2.517 94 G HA2 -0.254 2.881 3.960 -1.376 0.000 0.222 94 G HA3 -0.254 2.881 3.960 -1.376 0.000 0.222 94 G C 1.238 176.168 174.900 0.051 0.000 1.109 94 G CA 1.367 46.495 45.100 0.047 0.000 0.746 94 G HN 0.510 nan 8.290 nan 0.000 0.576 95 K N -2.413 118.019 120.400 0.053 0.000 2.191 95 K HA 0.001 3.496 4.320 -1.376 0.000 0.154 95 K C -0.561 176.057 176.600 0.030 0.000 1.928 95 K CA 0.157 56.469 56.287 0.041 0.000 1.002 95 K CB 0.626 33.156 32.500 0.049 0.000 1.876 95 K HN 0.123 nan 8.250 nan 0.000 0.477 96 T N 0.658 115.230 114.554 0.031 0.000 3.253 96 T HA 0.359 3.883 4.350 -1.376 0.000 0.391 96 T C -0.051 174.609 174.700 -0.067 0.000 1.527 96 T CA -0.400 61.706 62.100 0.010 0.000 1.268 96 T CB 0.324 69.219 68.868 0.045 0.000 1.126 96 T HN 0.152 nan 8.240 nan 0.000 0.620 97 N N 0.431 119.086 118.700 -0.076 0.000 1.952 97 N HA 0.108 4.023 4.740 -1.376 0.000 0.231 97 N C 2.175 177.664 175.510 -0.035 0.000 1.378 97 N CA 0.109 53.064 53.050 -0.158 0.000 0.828 97 N CB 0.490 38.871 38.487 -0.176 0.000 1.097 97 N HN 0.524 nan 8.380 nan 0.000 0.476 98 G N 1.620 110.418 108.800 -0.003 0.000 2.869 98 G HA2 -0.337 2.798 3.960 -1.376 0.000 0.236 98 G HA3 -0.337 2.798 3.960 -1.376 0.000 0.236 98 G C 0.920 175.834 174.900 0.024 0.000 1.134 98 G CA 2.087 47.196 45.100 0.015 0.000 0.748 98 G HN 0.308 nan 8.290 nan 0.000 0.644 99 V N -1.249 118.676 119.914 0.019 0.000 2.908 99 V HA 0.548 3.842 4.120 -1.376 0.000 0.369 99 V C -0.401 175.712 176.094 0.032 0.000 1.259 99 V CA -0.089 62.224 62.300 0.021 0.000 1.406 99 V CB -0.302 31.527 31.823 0.009 0.000 1.475 99 V HN 0.518 nan 8.190 nan 0.000 0.587 100 E N 0.150 120.389 120.200 0.065 0.000 2.408 100 E HA 0.477 4.002 4.350 -1.376 0.000 0.275 100 E C -1.581 175.112 176.600 0.155 0.000 0.935 100 E CA -0.819 55.640 56.400 0.098 0.000 0.775 100 E CB 2.101 31.844 29.700 0.072 0.000 1.277 100 E HN 0.343 nan 8.360 nan 0.000 0.455 101 N N 0.120 118.868 118.700 0.080 0.000 2.489 101 N HA 0.429 4.344 4.740 -1.376 0.000 0.284 101 N C -0.148 175.314 175.510 -0.081 0.000 1.158 101 N CA -0.437 52.592 53.050 -0.034 0.000 0.965 101 N CB 0.935 39.390 38.487 -0.053 0.000 1.195 101 N HN 0.337 nan 8.380 nan 0.000 0.506 102 I N -0.017 120.343 120.570 -0.349 0.000 4.411 102 I HA 0.688 4.032 4.170 -1.376 0.000 0.208 102 I C 1.266 177.274 176.117 -0.181 0.000 1.580 102 I CA -0.166 60.868 61.300 -0.443 0.000 0.988 102 I CB -0.027 37.515 38.000 -0.763 0.000 1.771 102 I HN 0.637 nan 8.210 nan 0.000 0.768 103 G N 0.199 108.902 108.800 -0.162 0.000 2.359 103 G HA2 0.138 3.272 3.960 -1.376 0.000 0.303 103 G HA3 0.138 3.272 3.960 -1.376 0.000 0.303 103 G C -0.846 174.020 174.900 -0.056 0.000 1.293 103 G CA 0.170 45.216 45.100 -0.090 0.000 0.964 103 G HN 0.741 nan 8.290 nan 0.000 0.531 104 D N -1.720 118.661 120.400 -0.033 0.000 2.489 104 D HA 0.373 4.187 4.640 -1.376 0.000 0.231 104 D C 1.502 177.807 176.300 0.010 0.000 1.114 104 D CA 1.177 55.171 54.000 -0.010 0.000 0.842 104 D CB 0.779 41.572 40.800 -0.012 0.000 1.133 104 D HN 2.318 nan 8.370 nan 0.000 0.506 105 G N 0.500 109.301 108.800 0.001 0.000 2.159 105 G HA2 -0.252 2.882 3.960 -1.376 0.000 0.170 105 G HA3 -0.252 2.882 3.960 -1.376 0.000 0.170 105 G C 0.852 175.762 174.900 0.017 0.000 1.007 105 G CA 0.854 45.962 45.100 0.013 0.000 0.672 105 G HN 0.623 nan 8.290 nan 0.000 0.507 106 T N -3.639 110.919 114.554 0.006 0.000 3.232 106 T HA 0.442 3.967 4.350 -1.376 0.000 0.259 106 T C 1.404 176.103 174.700 -0.002 0.000 0.987 106 T CA 1.262 63.367 62.100 0.008 0.000 1.096 106 T CB 0.178 69.052 68.868 0.009 0.000 1.131 106 T HN 1.091 nan 8.240 nan 0.000 0.445 107 S N 2.330 118.024 115.700 -0.011 0.000 2.808 107 S HA 0.094 3.739 4.470 -1.376 0.000 0.342 107 S C 1.373 175.962 174.600 -0.018 0.000 1.154 107 S CA -0.233 57.957 58.200 -0.016 0.000 1.476 107 S CB -0.812 62.373 63.200 -0.025 0.000 1.290 107 S HN 0.370 nan 8.310 nan 0.000 0.582 108 V N 5.021 124.927 119.914 -0.013 0.000 2.594 108 V HA -0.138 3.156 4.120 -1.376 0.000 0.253 108 V C 2.163 178.246 176.094 -0.018 0.000 1.069 108 V CA 1.919 64.210 62.300 -0.014 0.000 1.082 108 V CB -0.779 31.039 31.823 -0.008 0.000 0.680 108 V HN 0.670 nan 8.190 nan 0.000 0.469 109 E N 0.519 120.708 120.200 -0.018 0.000 2.072 109 E HA -0.158 3.366 4.350 -1.376 0.000 0.191 109 E C 2.164 178.749 176.600 -0.026 0.000 0.985 109 E CA 0.934 57.322 56.400 -0.020 0.000 0.801 109 E CB -0.354 29.335 29.700 -0.019 0.000 0.750 109 E HN 0.529 nan 8.360 nan 0.000 0.452 110 K N 0.299 120.681 120.400 -0.030 0.000 2.280 110 K HA -0.076 3.419 4.320 -1.376 0.000 0.202 110 K C 1.803 178.380 176.600 -0.038 0.000 1.047 110 K CA 0.999 57.263 56.287 -0.038 0.000 0.942 110 K CB 0.034 32.507 32.500 -0.045 0.000 0.739 110 K HN 0.038 nan 8.250 nan 0.000 0.457 111 V N 0.907 120.800 119.914 -0.035 0.000 2.788 111 V HA -0.154 3.140 4.120 -1.376 0.000 0.251 111 V C 1.913 177.987 176.094 -0.033 0.000 1.068 111 V CA 0.883 63.161 62.300 -0.037 0.000 1.090 111 V CB -0.286 31.515 31.823 -0.037 0.000 0.710 111 V HN 0.155 nan 8.190 nan 0.000 0.467 112 I N 0.990 121.543 120.570 -0.028 0.000 2.226 112 I HA -0.190 3.154 4.170 -1.376 0.000 0.245 112 I C 1.938 178.040 176.117 -0.025 0.000 1.100 112 I CA 1.256 62.541 61.300 -0.024 0.000 1.374 112 I CB -0.987 37.001 38.000 -0.020 0.000 1.057 112 I HN 0.350 nan 8.210 nan 0.000 0.413 113 D N 0.058 120.442 120.400 -0.027 0.000 2.378 113 D HA -0.028 3.787 4.640 -1.376 0.000 0.227 113 D C 1.763 178.046 176.300 -0.027 0.000 1.012 113 D CA 0.617 54.602 54.000 -0.026 0.000 0.905 113 D CB 0.106 40.889 40.800 -0.028 0.000 0.895 113 D HN 0.347 nan 8.370 nan 0.000 0.532 114 L N 0.259 121.464 121.223 -0.030 0.000 2.808 114 L HA 0.083 3.597 4.340 -1.376 0.000 0.246 114 L C -0.252 176.600 176.870 -0.030 0.000 1.153 114 L CA -0.384 54.437 54.840 -0.031 0.000 0.956 114 L CB -0.545 41.492 42.059 -0.037 0.000 1.270 114 L HN -0.030 nan 8.230 nan 0.000 0.528 115 N N 0.585 119.269 118.700 -0.027 0.000 2.844 115 N HA -0.166 3.748 4.740 -1.376 0.000 0.298 115 N C -2.461 173.031 175.510 -0.028 0.000 1.063 115 N CA -0.153 52.882 53.050 -0.025 0.000 0.818 115 N CB -1.027 37.448 38.487 -0.020 0.000 0.971 115 N HN 0.202 nan 8.380 nan 0.000 0.596 116 P HA 0.156 nan 4.420 nan 0.000 0.279 116 P C -0.468 176.811 177.300 -0.036 0.000 1.252 116 P CA -0.237 62.837 63.100 -0.043 0.000 0.811 116 P CB 1.077 32.741 31.700 -0.059 0.000 1.035 117 D N 0.364 120.743 120.400 -0.035 0.000 2.369 117 D HA 0.267 4.081 4.640 -1.376 0.000 0.211 117 D C 0.073 176.356 176.300 -0.029 0.000 1.077 117 D CA -0.072 53.913 54.000 -0.024 0.000 0.842 117 D CB -0.134 40.658 40.800 -0.013 0.000 0.947 117 D HN 0.146 nan 8.370 nan 0.000 0.509 118 L N 0.139 121.332 121.223 -0.050 0.000 2.666 118 L HA 0.401 3.915 4.340 -1.376 0.000 0.259 118 L C -2.259 174.547 176.870 -0.107 0.000 0.919 118 L CA -0.690 54.112 54.840 -0.063 0.000 0.927 118 L CB 1.915 43.941 42.059 -0.056 0.000 1.423 118 L HN -0.156 nan 8.230 nan 0.000 0.426 119 I N 5.714 126.227 120.570 -0.095 0.000 2.465 119 I HA 0.507 3.852 4.170 -1.376 0.000 0.291 119 I C -0.813 175.230 176.117 -0.123 0.000 1.014 119 I CA -0.532 60.699 61.300 -0.115 0.000 1.093 119 I CB 1.911 39.869 38.000 -0.071 0.000 1.267 119 I HN 0.537 nan 8.210 nan 0.000 0.431 120 I N 8.291 128.750 120.570 -0.184 0.000 2.436 120 I HA 0.650 3.994 4.170 -1.376 0.000 0.289 120 I C -1.039 175.005 176.117 -0.122 0.000 1.010 120 I CA -0.609 60.601 61.300 -0.150 0.000 1.098 120 I CB 1.670 39.511 38.000 -0.265 0.000 1.266 120 I HN 0.358 nan 8.210 nan 0.000 0.434 121 V N 4.693 124.582 119.914 -0.041 0.000 3.159 121 V HA 0.668 3.963 4.120 -1.376 0.000 0.308 121 V C -0.704 175.448 176.094 0.096 0.000 1.190 121 V CA -0.931 61.352 62.300 -0.028 0.000 1.037 121 V CB 2.097 33.937 31.823 0.028 0.000 1.060 121 V HN 0.757 nan 8.190 nan 0.000 0.437 122 W N 1.266 122.656 121.300 0.149 0.000 2.086 122 W HA 0.457 4.330 4.660 -1.311 0.000 0.355 122 W C 1.613 178.202 176.519 0.116 0.000 1.313 122 W CA 0.341 57.787 57.345 0.169 0.000 1.358 122 W CB 1.150 30.692 29.460 0.138 0.000 1.166 122 W HN 0.936 nan 8.180 nan 0.000 0.630 123 T N -3.063 111.725 114.554 0.388 0.000 3.054 123 T HA -0.033 3.492 4.350 -1.376 0.000 0.259 123 T C 1.012 175.809 174.700 0.161 0.000 1.092 123 T CA 0.780 63.011 62.100 0.218 0.000 1.121 123 T CB -0.335 68.637 68.868 0.172 0.000 0.912 123 T HN 0.347 nan 8.240 nan 0.000 0.489 128 D N 2.257 122.676 120.400 0.031 0.000 2.485 128 D HA 0.345 4.160 4.640 -1.376 0.000 0.229 128 D C 1.008 177.323 176.300 0.024 0.000 1.101 128 D CA -0.456 53.559 54.000 0.026 0.000 0.906 128 D CB 0.391 41.201 40.800 0.017 0.000 1.019 128 D HN 0.359 nan 8.370 nan 0.000 0.516 129 I N 2.772 123.361 120.570 0.032 0.000 2.127 129 I HA -0.264 3.080 4.170 -1.376 0.000 0.241 129 I C 2.132 178.261 176.117 0.020 0.000 1.075 129 I CA 1.037 62.355 61.300 0.030 0.000 1.334 129 I CB -0.846 37.178 38.000 0.040 0.000 1.040 129 I HN 0.235 nan 8.210 nan 0.000 0.405 130 K N 1.353 121.765 120.400 0.020 0.000 2.059 130 K HA -0.217 3.277 4.320 -1.376 0.000 0.212 130 K C 2.061 178.667 176.600 0.010 0.000 1.050 130 K CA 1.538 57.834 56.287 0.014 0.000 0.927 130 K CB -0.445 32.064 32.500 0.014 0.000 0.714 130 K HN 0.084 nan 8.250 nan 0.000 0.447 131 K N -0.005 120.400 120.400 0.009 0.000 2.032 131 K HA -0.087 3.408 4.320 -1.376 0.000 0.209 131 K C 1.833 178.433 176.600 0.001 0.000 1.048 131 K CA 1.129 57.418 56.287 0.004 0.000 0.927 131 K CB -0.371 32.132 32.500 0.004 0.000 0.712 131 K HN -0.046 nan 8.250 nan 0.000 0.441 132 L N 1.201 122.425 121.223 0.002 0.000 2.027 132 L HA -0.138 3.377 4.340 -1.376 0.000 0.206 132 L C 1.851 178.719 176.870 -0.004 0.000 1.074 132 L CA 1.699 56.537 54.840 -0.003 0.000 0.745 132 L CB -0.763 41.295 42.059 -0.002 0.000 0.898 132 L HN 0.243 nan 8.230 nan 0.000 0.433 133 E N -0.679 119.522 120.200 0.002 0.000 2.233 133 E HA -0.270 3.254 4.350 -1.376 0.000 0.199 133 E C 2.099 178.698 176.600 -0.001 0.000 1.004 133 E CA 0.874 57.275 56.400 0.002 0.000 0.819 133 E CB -0.103 29.602 29.700 0.008 0.000 0.738 133 E HN 0.234 nan 8.360 nan 0.000 0.478 134 K N 0.784 121.183 120.400 -0.001 0.000 2.025 134 K HA -0.130 3.364 4.320 -1.376 0.000 0.207 134 K C 2.007 178.604 176.600 -0.006 0.000 1.049 134 K CA 0.941 57.227 56.287 -0.003 0.000 0.933 134 K CB -0.194 32.304 32.500 -0.002 0.000 0.714 134 K HN 0.079 nan 8.250 nan 0.000 0.438 135 I N 0.630 121.194 120.570 -0.009 0.000 2.127 135 I HA -0.210 3.135 4.170 -1.376 0.000 0.241 135 I C 1.081 177.189 176.117 -0.015 0.000 1.075 135 I CA 1.291 62.583 61.300 -0.013 0.000 1.334 135 I CB -0.252 37.737 38.000 -0.018 0.000 1.040 135 I HN 0.098 nan 8.210 nan 0.000 0.405 136 A N -1.737 121.073 122.820 -0.016 0.000 2.586 136 A HA 0.652 4.147 4.320 -1.376 0.000 0.290 136 A C -2.704 174.871 177.584 -0.015 0.000 1.086 136 A CA -1.144 50.883 52.037 -0.017 0.000 0.665 136 A CB 0.131 19.116 19.000 -0.026 0.000 1.279 136 A HN -0.164 nan 8.150 nan 0.000 0.423 137 P HA 0.176 nan 4.420 nan 0.000 0.258 137 P C -0.463 176.831 177.300 -0.011 0.000 1.187 137 P CA 1.029 64.125 63.100 -0.006 0.000 0.767 137 P CB 0.282 31.980 31.700 -0.004 0.000 0.770 138 T N 2.942 117.494 114.554 -0.003 0.000 2.823 138 T HA 0.485 4.010 4.350 -1.376 0.000 0.279 138 T C -0.121 174.587 174.700 0.015 0.000 0.998 138 T CA -0.540 61.557 62.100 -0.003 0.000 0.994 138 T CB 1.026 69.894 68.868 -0.000 0.000 0.960 138 T HN 0.170 nan 8.240 nan 0.000 0.448 139 V N 0.353 120.279 119.914 0.020 0.000 2.495 139 V HA 0.966 4.261 4.120 -1.376 0.000 0.298 139 V C -0.149 175.989 176.094 0.073 0.000 1.031 139 V CA -1.299 61.032 62.300 0.052 0.000 0.871 139 V CB 1.032 32.901 31.823 0.077 0.000 0.988 139 V HN 1.030 nan 8.190 nan 0.000 0.432 140 A N 4.534 127.407 122.820 0.089 0.000 2.305 140 A HA 0.859 4.354 4.320 -1.376 0.000 0.322 140 A C -0.121 177.557 177.584 0.158 0.000 1.187 140 A CA -0.319 51.793 52.037 0.126 0.000 0.825 140 A CB 1.407 20.474 19.000 0.111 0.000 1.164 140 A HN 2.117 nan 8.150 nan 0.000 0.498 141 V N 0.623 120.686 119.914 0.249 0.000 2.380 141 V HA 0.414 3.708 4.120 -1.376 0.000 0.286 141 V C -0.313 176.043 176.094 0.437 0.000 1.015 141 V CA -1.070 61.406 62.300 0.292 0.000 0.834 141 V CB 0.680 32.696 31.823 0.320 0.000 1.009 141 V HN 0.783 nan 8.190 nan 0.000 0.428 142 K N 4.049 124.607 120.400 0.264 0.000 2.436 142 K HA 0.128 3.623 4.320 -1.376 0.000 0.282 142 K C -0.299 176.469 176.600 0.280 0.000 1.044 142 K CA -0.093 56.336 56.287 0.236 0.000 1.028 142 K CB 0.417 32.990 32.500 0.123 0.000 0.919 142 K HN 0.835 nan 8.250 nan 0.000 0.474 143 Y N 3.857 124.232 120.300 0.125 0.000 2.610 143 Y HA -0.188 3.532 4.550 -1.383 0.000 0.332 143 Y C 0.962 176.861 175.900 -0.002 0.000 1.201 143 Y CA 0.839 58.932 58.100 -0.010 0.000 1.465 143 Y CB 0.287 38.441 38.460 -0.511 0.000 1.283 143 Y HN 0.863 nan 8.280 nan 0.000 0.563 144 D N 3.008 122.931 120.400 -0.795 0.000 3.059 144 D HA -0.268 3.547 4.640 -1.376 0.000 0.220 144 D C 1.198 177.372 176.300 -0.211 0.000 1.169 144 D CA 0.944 54.582 54.000 -0.604 0.000 0.902 144 D CB -0.146 40.272 40.800 -0.637 0.000 1.116 144 D HN 0.731 nan 8.370 nan 0.000 0.417 145 K N -0.103 120.229 120.400 -0.114 0.000 1.991 145 K HA -0.033 3.462 4.320 -1.376 0.000 0.207 145 K C 1.099 177.652 176.600 -0.078 0.000 1.045 145 K CA 0.472 56.724 56.287 -0.058 0.000 0.937 145 K CB 0.018 32.506 32.500 -0.020 0.000 0.720 145 K HN 0.200 nan 8.250 nan 0.000 0.438 146 L N 2.025 123.183 121.223 -0.108 0.000 2.418 146 L HA 0.010 3.525 4.340 -1.376 0.000 0.265 146 L C 1.575 178.389 176.870 -0.093 0.000 1.143 146 L CA 0.456 55.224 54.840 -0.120 0.000 0.809 146 L CB 0.653 42.592 42.059 -0.200 0.000 1.124 146 L HN 0.251 nan 8.230 nan 0.000 0.456 147 D N 2.158 122.522 120.400 -0.061 0.000 2.212 147 D HA -0.243 3.571 4.640 -1.376 0.000 0.197 147 D C 1.385 177.681 176.300 -0.007 0.000 1.004 147 D CA 2.670 56.657 54.000 -0.022 0.000 0.864 147 D CB 0.359 41.159 40.800 0.001 0.000 1.027 147 D HN 0.774 nan 8.370 nan 0.000 0.455 148 N N -3.001 115.705 118.700 0.010 0.000 2.501 148 N HA 0.002 3.916 4.740 -1.376 0.000 0.310 148 N C 0.871 176.433 175.510 0.086 0.000 0.704 148 N CA 0.395 53.487 53.050 0.070 0.000 0.777 148 N CB -0.724 37.812 38.487 0.082 0.000 2.418 148 N HN 0.239 nan 8.380 nan 0.000 1.244 149 I N 1.551 122.156 120.570 0.060 0.000 3.226 149 I HA 0.084 3.428 4.170 -1.376 0.000 0.277 149 I C 1.282 177.414 176.117 0.024 0.000 1.243 149 I CA 0.585 61.925 61.300 0.068 0.000 1.459 149 I CB 0.108 38.176 38.000 0.113 0.000 1.093 149 I HN 0.146 nan 8.210 nan 0.000 0.453 150 E N 0.414 120.604 120.200 -0.017 0.000 2.112 150 E HA -0.223 3.302 4.350 -1.376 0.000 0.190 150 E C 1.965 178.460 176.600 -0.175 0.000 0.979 150 E CA 0.748 57.104 56.400 -0.073 0.000 0.814 150 E CB -0.240 29.417 29.700 -0.071 0.000 0.762 150 E HN 0.327 nan 8.360 nan 0.000 0.460 151 Q N 1.013 120.678 119.800 -0.225 0.000 2.234 151 Q HA -0.128 3.387 4.340 -1.376 0.000 0.206 151 Q C 1.976 177.625 176.000 -0.585 0.000 0.980 151 Q CA 0.754 56.248 55.803 -0.516 0.000 0.869 151 Q CB -0.235 28.194 28.738 -0.515 0.000 0.912 151 Q HN 0.247 nan 8.270 nan 0.000 0.436 152 L N -0.315 120.816 121.223 -0.153 0.000 2.209 152 L HA 0.030 3.545 4.340 -1.376 0.000 0.207 152 L C 1.442 178.258 176.870 -0.090 0.000 1.094 152 L CA 1.624 56.471 54.840 0.011 0.000 0.790 152 L CB -0.140 41.951 42.059 0.054 0.000 0.932 152 L HN 0.013 nan 8.230 nan 0.000 0.447 153 K N -0.437 119.895 120.400 -0.113 0.000 2.365 153 K HA -0.096 3.399 4.320 -1.376 0.000 0.197 153 K C 1.772 178.283 176.600 -0.148 0.000 1.042 153 K CA 0.815 57.046 56.287 -0.095 0.000 0.987 153 K CB 0.177 32.642 32.500 -0.058 0.000 0.779 153 K HN 0.502 nan 8.250 nan 0.000 0.484 154 E N 0.753 120.794 120.200 -0.264 0.000 2.046 154 E HA -0.090 3.435 4.350 -1.376 0.000 0.190 154 E C 1.634 178.091 176.600 -0.239 0.000 0.982 154 E CA 0.803 57.019 56.400 -0.306 0.000 0.800 154 E CB -0.011 29.390 29.700 -0.498 0.000 0.756 154 E HN 0.261 nan 8.360 nan 0.000 0.449 155 F N 0.593 120.366 119.950 -0.295 0.000 2.186 155 F HA -0.086 3.712 4.527 -1.214 0.000 0.299 155 F C 2.507 178.102 175.800 -0.341 0.000 1.090 155 F CA 0.314 58.077 58.000 -0.396 0.000 1.307 155 F CB -0.041 38.556 39.000 -0.671 0.000 1.019 155 F HN 0.160 nan 8.300 nan 0.000 0.489 156 A N -0.158 122.612 122.820 -0.083 0.000 1.902 156 A HA -0.133 3.361 4.320 -1.376 0.000 0.217 156 A C 1.666 179.193 177.584 -0.096 0.000 1.181 156 A CA 0.893 52.868 52.037 -0.103 0.000 0.623 156 A CB -0.422 18.534 19.000 -0.074 0.000 0.818 156 A HN 0.057 nan 8.150 nan 0.000 0.443 160 G N 1.796 110.424 108.800 -0.288 0.000 2.248 160 G HA2 -0.104 3.030 3.960 -1.376 0.000 0.263 160 G HA3 -0.104 3.030 3.960 -1.376 0.000 0.263 160 G C 0.266 174.990 174.900 -0.293 0.000 1.082 160 G CA 0.564 45.456 45.100 -0.346 0.000 0.863 160 G HN 1.711 nan 8.290 nan 0.000 0.495 161 T N -3.419 111.043 114.554 -0.153 0.000 3.487 161 T HA 0.478 4.002 4.350 -1.376 0.000 0.287 161 T C 1.042 175.723 174.700 -0.031 0.000 1.004 161 T CA 0.420 62.491 62.100 -0.048 0.000 0.977 161 T CB 0.594 69.434 68.868 -0.047 0.000 1.180 161 T HN 0.154 nan 8.240 nan 0.000 0.490 162 E N 2.267 122.449 120.200 -0.030 0.000 2.267 162 E HA -0.161 3.364 4.350 -1.376 0.000 0.197 162 E C 1.959 178.565 176.600 0.010 0.000 0.998 162 E CA 1.438 57.829 56.400 -0.015 0.000 0.830 162 E CB -0.061 29.630 29.700 -0.015 0.000 0.751 162 E HN 0.786 nan 8.360 nan 0.000 0.491 163 D N 0.482 120.894 120.400 0.019 0.000 2.194 163 D HA -0.156 3.659 4.640 -1.376 0.000 0.204 163 D C 1.648 177.972 176.300 0.041 0.000 0.964 163 D CA 0.844 54.863 54.000 0.031 0.000 0.846 163 D CB -0.003 40.817 40.800 0.033 0.000 0.962 163 D HN -0.020 nan 8.370 nan 0.000 0.490 164 K N 0.718 121.139 120.400 0.034 0.000 2.103 164 K HA 0.116 3.610 4.320 -1.376 0.000 0.204 164 K C 2.141 178.782 176.600 0.067 0.000 1.052 164 K CA 1.279 57.591 56.287 0.041 0.000 0.945 164 K CB -0.341 32.165 32.500 0.010 0.000 0.722 164 K HN 0.192 nan 8.250 nan 0.000 0.443 165 A N 1.280 124.127 122.820 0.045 0.000 1.872 165 A HA -0.161 3.334 4.320 -1.376 0.000 0.214 165 A C 1.917 179.587 177.584 0.144 0.000 1.187 165 A CA 1.617 53.697 52.037 0.072 0.000 0.614 165 A CB -0.573 18.435 19.000 0.014 0.000 0.826 165 A HN 0.531 nan 8.150 nan 0.000 0.442 166 E N -0.660 119.597 120.200 0.096 0.000 2.204 166 E HA -0.200 3.325 4.350 -1.376 0.000 0.194 166 E C 1.887 178.548 176.600 0.102 0.000 0.989 166 E CA 1.121 57.577 56.400 0.093 0.000 0.824 166 E CB -0.191 29.542 29.700 0.055 0.000 0.756 166 E HN 0.337 nan 8.360 nan 0.000 0.477 167 K N 1.023 121.487 120.400 0.107 0.000 2.001 167 K HA -0.166 3.328 4.320 -1.376 0.000 0.208 167 K C 1.671 178.345 176.600 0.124 0.000 1.048 167 K CA 1.513 57.856 56.287 0.093 0.000 0.932 167 K CB -0.644 31.908 32.500 0.086 0.000 0.715 167 K HN 0.394 nan 8.250 nan 0.000 0.437 168 W N 1.763 123.068 121.300 0.009 0.000 2.363 168 W HA -0.125 3.722 4.660 -1.355 0.000 0.296 168 W C 1.769 178.332 176.519 0.075 0.000 1.212 168 W CA 1.198 58.556 57.345 0.021 0.000 1.260 168 W CB -0.204 29.240 29.460 -0.028 0.000 1.131 168 W HN 0.010 nan 8.180 nan 0.000 0.530 169 L N 0.455 121.845 121.223 0.278 0.000 2.083 169 L HA -0.215 3.300 4.340 -1.376 0.000 0.209 169 L C 2.716 179.586 176.870 0.000 0.000 1.083 169 L CA 1.382 56.323 54.840 0.168 0.000 0.752 169 L CB -1.323 40.870 42.059 0.223 0.000 0.899 169 L HN 0.107 nan 8.230 nan 0.000 0.433 170 A N 0.006 122.820 122.820 -0.010 0.000 1.902 170 A HA -0.243 3.251 4.320 -1.376 0.000 0.217 170 A C 2.422 179.933 177.584 -0.121 0.000 1.181 170 A CA 1.880 53.889 52.037 -0.046 0.000 0.623 170 A CB -0.412 18.577 19.000 -0.020 0.000 0.818 170 A HN 0.327 nan 8.150 nan 0.000 0.443 171 K N -1.246 119.045 120.400 -0.183 0.000 2.057 171 K HA -0.179 3.316 4.320 -1.376 0.000 0.206 171 K C 2.040 178.443 176.600 -0.329 0.000 1.050 171 K CA 1.313 57.454 56.287 -0.244 0.000 0.935 171 K CB -0.346 31.989 32.500 -0.276 0.000 0.715 171 K HN 0.768 nan 8.250 nan 0.000 0.439 172 W N 2.124 122.963 121.300 -0.768 0.000 2.354 172 W HA -0.238 3.602 4.660 -1.365 0.000 0.315 172 W C 0.944 177.231 176.519 -0.387 0.000 1.206 172 W CA 1.641 58.519 57.345 -0.778 0.000 1.290 172 W CB -0.181 28.559 29.460 -1.199 0.000 1.152 172 W HN 0.149 nan 8.180 nan 0.000 0.489 173 D N 0.264 120.477 120.400 -0.311 0.000 2.218 173 D HA -0.182 3.633 4.640 -1.376 0.000 0.204 173 D C 1.938 178.057 176.300 -0.301 0.000 0.976 173 D CA 1.411 55.218 54.000 -0.322 0.000 0.853 173 D CB -0.389 40.335 40.800 -0.127 0.000 0.939 173 D HN 0.240 nan 8.370 nan 0.000 0.481 174 K N 0.690 120.937 120.400 -0.255 0.000 2.155 174 K HA -0.049 3.446 4.320 -1.376 0.000 0.203 174 K C 1.704 178.156 176.600 -0.246 0.000 1.052 174 K CA 0.769 56.933 56.287 -0.205 0.000 0.948 174 K CB 0.293 32.701 32.500 -0.155 0.000 0.728 174 K HN -0.047 nan 8.250 nan 0.000 0.448 175 K N 0.148 120.346 120.400 -0.337 0.000 2.076 175 K HA -0.033 3.462 4.320 -1.376 0.000 0.204 175 K C 2.036 178.372 176.600 -0.440 0.000 1.051 175 K CA 0.855 56.932 56.287 -0.350 0.000 0.949 175 K CB 0.055 32.340 32.500 -0.358 0.000 0.726 175 K HN -0.031 nan 8.250 nan 0.000 0.443 176 V N 1.907 121.434 119.914 -0.646 0.000 2.233 176 V HA -0.286 3.008 4.120 -1.376 0.000 0.247 176 V C 2.474 178.369 176.094 -0.331 0.000 1.050 176 V CA 2.170 64.118 62.300 -0.587 0.000 1.010 176 V CB -0.804 30.602 31.823 -0.695 0.000 0.637 176 V HN 0.340 nan 8.190 nan 0.000 0.444 177 A N -0.033 122.622 122.820 -0.275 0.000 1.903 177 A HA -0.261 3.234 4.320 -1.376 0.000 0.219 177 A C 2.418 179.910 177.584 -0.152 0.000 1.191 177 A CA 2.753 54.683 52.037 -0.179 0.000 0.638 177 A CB -0.988 17.922 19.000 -0.150 0.000 0.823 177 A HN 0.642 nan 8.150 nan 0.000 0.451 178 A N -0.431 122.291 122.820 -0.164 0.000 1.858 178 A HA 0.148 3.643 4.320 -1.376 0.000 0.216 178 A C 2.553 180.061 177.584 -0.126 0.000 1.190 178 A CA 2.372 54.330 52.037 -0.131 0.000 0.617 178 A CB -1.122 17.800 19.000 -0.130 0.000 0.827 178 A HN 1.168 nan 8.150 nan 0.000 0.443 179 A N -0.413 122.314 122.820 -0.155 0.000 1.898 179 A HA -0.142 3.353 4.320 -1.376 0.000 0.216 179 A C 2.122 179.631 177.584 -0.125 0.000 1.181 179 A CA 1.977 53.929 52.037 -0.141 0.000 0.620 179 A CB -0.485 18.415 19.000 -0.167 0.000 0.819 179 A HN 0.564 nan 8.150 nan 0.000 0.442 180 K N -0.762 119.558 120.400 -0.134 0.000 2.044 180 K HA -0.178 3.316 4.320 -1.376 0.000 0.210 180 K C 1.929 178.480 176.600 -0.082 0.000 1.049 180 K CA 2.092 58.317 56.287 -0.104 0.000 0.927 180 K CB -0.342 32.097 32.500 -0.102 0.000 0.713 180 K HN 0.462 nan 8.250 nan 0.000 0.443 181 T N 1.034 115.539 114.554 -0.081 0.000 2.904 181 T HA -0.069 3.456 4.350 -1.376 0.000 0.267 181 T C 1.703 176.365 174.700 -0.063 0.000 1.059 181 T CA 0.808 62.869 62.100 -0.064 0.000 1.137 181 T CB -0.001 68.831 68.868 -0.061 0.000 0.879 181 T HN 0.213 nan 8.240 nan 0.000 0.467 182 K N 0.843 121.199 120.400 -0.074 0.000 2.097 182 K HA -0.040 3.455 4.320 -1.376 0.000 0.205 182 K C 2.051 178.605 176.600 -0.077 0.000 1.050 182 K CA 0.895 57.140 56.287 -0.071 0.000 0.938 182 K CB -0.146 32.308 32.500 -0.076 0.000 0.718 182 K HN 0.252 nan 8.250 nan 0.000 0.442 183 I N 1.603 122.120 120.570 -0.089 0.000 2.235 183 I HA -0.203 3.142 4.170 -1.376 0.000 0.241 183 I C 2.061 178.124 176.117 -0.091 0.000 1.085 183 I CA 1.027 62.264 61.300 -0.105 0.000 1.378 183 I CB -1.104 36.828 38.000 -0.113 0.000 1.076 183 I HN 0.049 nan 8.210 nan 0.000 0.415 184 K N 1.181 121.540 120.400 -0.068 0.000 2.218 184 K HA -0.225 3.270 4.320 -1.376 0.000 0.205 184 K C 1.991 178.567 176.600 -0.040 0.000 1.046 184 K CA 1.125 57.384 56.287 -0.047 0.000 0.933 184 K CB -0.306 32.174 32.500 -0.033 0.000 0.728 184 K HN 0.378 nan 8.250 nan 0.000 0.454 185 K N 0.460 120.833 120.400 -0.044 0.000 2.062 185 K HA -0.030 3.464 4.320 -1.376 0.000 0.205 185 K C 1.991 178.571 176.600 -0.033 0.000 1.051 185 K CA 1.055 57.322 56.287 -0.033 0.000 0.941 185 K CB 0.021 32.500 32.500 -0.034 0.000 0.719 185 K HN 0.083 nan 8.250 nan 0.000 0.440 186 A N 0.402 123.190 122.820 -0.053 0.000 2.016 186 A HA -0.025 3.469 4.320 -1.376 0.000 0.217 186 A C 1.819 179.365 177.584 -0.063 0.000 1.162 186 A CA 1.306 53.310 52.037 -0.055 0.000 0.662 186 A CB 0.029 18.980 19.000 -0.081 0.000 0.812 186 A HN 0.284 nan 8.150 nan 0.000 0.450 187 V N -4.898 114.961 119.914 -0.092 0.000 3.604 187 V HA 0.546 3.841 4.120 -1.376 0.000 0.277 187 V C 1.328 177.419 176.094 -0.005 0.000 1.399 187 V CA 0.747 62.996 62.300 -0.086 0.000 1.034 187 V CB -0.809 30.854 31.823 -0.267 0.000 0.824 187 V HN 1.434 nan 8.190 nan 0.000 0.439 188 G N 1.936 110.730 108.800 -0.009 0.000 2.591 188 G HA2 -0.334 2.800 3.960 -1.376 0.000 0.298 188 G HA3 -0.334 2.800 3.960 -1.376 0.000 0.298 188 G C 0.226 175.142 174.900 0.025 0.000 1.195 188 G CA 0.694 45.802 45.100 0.013 0.000 0.989 188 G HN 0.551 nan 8.290 nan 0.000 0.551 189 D N 1.364 121.790 120.400 0.044 0.000 2.388 189 D HA 0.217 4.032 4.640 -1.376 0.000 0.221 189 D C 0.909 177.261 176.300 0.086 0.000 1.133 189 D CA -0.062 53.973 54.000 0.058 0.000 0.831 189 D CB 0.365 41.196 40.800 0.051 0.000 0.962 189 D HN 0.142 nan 8.370 nan 0.000 0.502 190 K N 1.892 122.354 120.400 0.103 0.000 2.469 190 K HA 0.026 3.521 4.320 -1.376 0.000 0.274 190 K C 0.609 177.319 176.600 0.183 0.000 0.983 190 K CA 0.187 56.574 56.287 0.167 0.000 0.974 190 K CB 0.492 33.159 32.500 0.279 0.000 0.913 190 K HN 0.046 nan 8.250 nan 0.000 0.493 191 T N 0.471 115.151 114.554 0.210 0.000 2.899 191 T HA 0.556 4.081 4.350 -1.376 0.000 0.284 191 T C -0.026 174.856 174.700 0.303 0.000 1.004 191 T CA -0.898 61.341 62.100 0.232 0.000 1.043 191 T CB 0.843 69.826 68.868 0.191 0.000 1.013 191 T HN 0.438 nan 8.240 nan 0.000 0.518 192 I N 0.604 121.378 120.570 0.341 0.000 2.656 192 I HA 0.547 3.891 4.170 -1.376 0.000 0.292 192 I C -1.177 175.204 176.117 0.439 0.000 1.144 192 I CA -0.560 60.960 61.300 0.368 0.000 1.038 192 I CB 2.099 40.284 38.000 0.308 0.000 1.244 192 I HN 0.845 nan 8.210 nan 0.000 0.420 193 S N 6.989 122.930 115.700 0.402 0.000 2.621 193 S HA 0.812 4.456 4.470 -1.376 0.000 0.302 193 S C -0.146 174.729 174.600 0.458 0.000 1.093 193 S CA -0.568 57.889 58.200 0.429 0.000 1.017 193 S CB 2.302 65.707 63.200 0.342 0.000 1.077 193 S HN 0.565 nan 8.310 nan 0.000 0.517 197 T N 0.663 115.286 114.554 0.114 0.000 2.895 197 T HA 0.645 4.170 4.350 -1.376 0.000 0.283 197 T C -1.124 173.577 174.700 0.001 0.000 1.014 197 T CA -0.316 61.708 62.100 -0.127 0.000 1.037 197 T CB 0.620 69.244 68.868 -0.407 0.000 1.006 197 T HN 0.573 nan 8.240 nan 0.000 0.468 198 N N 2.506 121.122 118.700 -0.141 0.000 2.827 198 N HA 0.473 4.388 4.740 -1.376 0.000 0.240 198 N C 0.231 175.654 175.510 -0.145 0.000 1.352 198 N CA 0.763 53.789 53.050 -0.039 0.000 0.760 198 N CB 0.396 38.902 38.487 0.032 0.000 1.426 198 N HN 1.088 nan 8.380 nan 0.000 0.561 199 G N 2.677 111.407 108.800 -0.117 0.000 2.523 199 G HA2 -0.336 2.799 3.960 -1.376 0.000 0.271 199 G HA3 -0.336 2.799 3.960 -1.376 0.000 0.271 199 G C 0.523 175.324 174.900 -0.166 0.000 1.146 199 G CA 0.376 45.404 45.100 -0.120 0.000 0.961 199 G HN 0.478 nan 8.290 nan 0.000 0.549 200 K N 1.071 121.375 120.400 -0.159 0.000 2.314 200 K HA 0.140 3.635 4.320 -1.376 0.000 0.198 200 K C -0.049 176.421 176.600 -0.218 0.000 1.045 200 K CA 0.508 56.699 56.287 -0.161 0.000 0.988 200 K CB 0.087 32.517 32.500 -0.117 0.000 0.783 200 K HN 0.422 nan 8.250 nan 0.000 0.484 201 D N 0.798 121.021 120.400 -0.294 0.000 2.302 201 D HA 0.258 4.073 4.640 -1.376 0.000 0.248 201 D C -0.296 175.629 176.300 -0.625 0.000 1.094 201 D CA 0.053 53.789 54.000 -0.439 0.000 0.897 201 D CB 1.305 41.796 40.800 -0.515 0.000 1.200 201 D HN -0.038 nan 8.370 nan 0.000 0.429 202 I N 1.980 122.190 120.570 -0.601 0.000 2.466 202 I HA 0.207 3.551 4.170 -1.376 0.000 0.289 202 I C -0.888 174.883 176.117 -0.577 0.000 1.026 202 I CA -0.901 60.075 61.300 -0.541 0.000 1.078 202 I CB 1.203 39.036 38.000 -0.278 0.000 1.249 202 I HN 0.175 nan 8.210 nan 0.000 0.429 203 Y N 5.441 125.583 120.300 -0.264 0.000 2.326 203 Y HA 0.450 4.175 4.550 -1.374 0.000 0.337 203 Y C 0.167 175.710 175.900 -0.595 0.000 1.023 203 Y CA -1.005 56.806 58.100 -0.481 0.000 1.143 203 Y CB 1.628 39.644 38.460 -0.740 0.000 1.183 203 Y HN 0.280 nan 8.280 nan 0.000 0.485 204 V N 6.293 125.964 119.914 -0.404 0.000 2.311 204 V HA 0.422 3.716 4.120 -1.376 0.000 0.275 204 V C -0.826 175.115 176.094 -0.255 0.000 1.022 204 V CA -0.820 61.297 62.300 -0.305 0.000 0.830 204 V CB -0.771 30.766 31.823 -0.477 0.000 1.012 204 V HN 0.594 nan 8.190 nan 0.000 0.452 205 F N 5.075 125.145 119.950 0.201 0.000 2.410 205 F HA 0.689 4.392 4.527 -1.373 0.000 0.334 205 F C 1.340 177.311 175.800 0.286 0.000 1.134 205 F CA 0.896 59.048 58.000 0.254 0.000 1.227 205 F CB 1.053 40.225 39.000 0.287 0.000 1.194 205 F HN 0.612 nan 8.300 nan 0.000 0.571 206 G N 0.837 109.925 108.800 0.481 0.000 3.134 206 G HA2 0.282 3.417 3.960 -1.376 0.000 0.158 206 G HA3 0.282 3.417 3.960 -1.376 0.000 0.158 206 G C 0.304 175.508 174.900 0.507 0.000 1.334 206 G CA -0.490 44.816 45.100 0.344 0.000 1.001 206 G HN 0.657 nan 8.290 nan 0.000 0.600 207 K N -0.979 119.654 120.400 0.389 0.000 2.354 207 K HA 0.265 3.760 4.320 -1.376 0.000 0.194 207 K C -0.149 176.639 176.600 0.314 0.000 1.045 207 K CA 0.553 57.089 56.287 0.415 0.000 1.026 207 K CB 0.572 33.284 32.500 0.354 0.000 0.866 207 K HN 0.198 nan 8.250 nan 0.000 0.530 208 D N 0.236 120.828 120.400 0.320 0.000 2.894 208 D HA 0.185 4.000 4.640 -1.376 0.000 0.273 208 D C -1.241 175.294 176.300 0.392 0.000 1.328 208 D CA -0.173 54.000 54.000 0.288 0.000 0.845 208 D CB 0.181 41.125 40.800 0.241 0.000 1.072 208 D HN 0.144 nan 8.370 nan 0.000 0.484 209 F N 0.079 120.149 119.950 0.201 0.000 2.779 209 F HA 0.331 4.035 4.527 -1.371 0.000 0.345 209 F C 0.949 176.774 175.800 0.041 0.000 1.270 209 F CA 0.016 58.127 58.000 0.184 0.000 1.074 209 F CB 0.481 39.697 39.000 0.361 0.000 1.268 209 F HN 0.145 nan 8.300 nan 0.000 0.508 210 G N 1.326 110.153 108.800 0.045 0.000 2.598 210 G HA2 -0.281 2.854 3.960 -1.376 0.000 0.244 210 G HA3 -0.281 2.854 3.960 -1.376 0.000 0.244 210 G C 0.224 175.105 174.900 -0.032 0.000 1.302 210 G CA -0.045 45.040 45.100 -0.024 0.000 0.903 210 G HN 0.406 nan 8.290 nan 0.000 0.575 211 R N -1.074 119.392 120.500 -0.057 0.000 3.516 211 R HA -0.028 3.487 4.340 -1.376 0.000 0.271 211 R C 1.870 178.245 176.300 0.124 0.000 1.098 211 R CA 2.428 58.505 56.100 -0.038 0.000 0.732 211 R CB -1.749 28.251 30.300 -0.500 0.000 1.152 211 R HN 2.793 nan 8.270 nan 0.000 0.455 212 G N -2.780 106.206 108.800 0.311 0.000 2.168 212 G HA2 -0.333 2.801 3.960 -1.376 0.000 0.263 212 G HA3 -0.333 2.801 3.960 -1.376 0.000 0.263 212 G C 1.205 176.169 174.900 0.106 0.000 0.977 212 G CA 0.602 45.854 45.100 0.253 0.000 0.659 212 G HN 0.792 nan 8.290 nan 0.000 0.533 213 G N 0.996 109.886 108.800 0.149 0.000 2.459 213 G HA2 -0.025 3.110 3.960 -1.376 0.000 0.217 213 G HA3 -0.025 3.110 3.960 -1.376 0.000 0.217 213 G C 2.178 177.212 174.900 0.224 0.000 1.183 213 G CA 2.313 47.550 45.100 0.229 0.000 0.776 213 G HN 1.672 nan 8.290 nan 0.000 0.552 214 S N 0.508 116.331 115.700 0.206 0.000 2.423 214 S HA -0.055 3.590 4.470 -1.376 0.000 0.231 214 S C 2.280 176.983 174.600 0.171 0.000 1.014 214 S CA 1.117 59.436 58.200 0.199 0.000 0.965 214 S CB -0.232 63.074 63.200 0.176 0.000 0.785 214 S HN 0.201 nan 8.310 nan 0.000 0.495 215 I N 2.074 122.731 120.570 0.146 0.000 2.133 215 I HA -0.048 3.296 4.170 -1.376 0.000 0.238 215 I C 2.527 178.662 176.117 0.031 0.000 1.074 215 I CA 0.889 62.266 61.300 0.127 0.000 1.342 215 I CB -1.467 36.615 38.000 0.138 0.000 1.053 215 I HN 0.283 nan 8.210 nan 0.000 0.404 216 I N 0.211 120.738 120.570 -0.071 0.000 2.252 216 I HA -0.274 3.071 4.170 -1.376 0.000 0.245 216 I C 2.554 178.554 176.117 -0.194 0.000 1.102 216 I CA 1.851 63.017 61.300 -0.223 0.000 1.385 216 I CB -0.952 36.775 38.000 -0.454 0.000 1.064 216 I HN 0.241 nan 8.210 nan 0.000 0.414 217 Y N 0.330 120.700 120.300 0.117 0.000 2.500 217 Y HA 0.053 3.778 4.550 -1.376 0.000 0.270 217 Y C 2.315 178.271 175.900 0.093 0.000 1.134 217 Y CA 0.088 58.254 58.100 0.111 0.000 1.293 217 Y CB 0.259 38.798 38.460 0.131 0.000 1.063 217 Y HN 0.080 nan 8.280 nan 0.000 0.534 218 K N -0.411 120.113 120.400 0.205 0.000 2.354 218 K HA 0.067 3.561 4.320 -1.376 0.000 0.210 218 K C 0.728 177.388 176.600 0.100 0.000 1.184 218 K CA 0.762 57.140 56.287 0.153 0.000 0.880 218 K CB -0.007 32.587 32.500 0.158 0.000 1.328 218 K HN 0.043 nan 8.250 nan 0.000 0.466 219 D N 1.487 121.941 120.400 0.090 0.000 2.144 219 D HA -0.063 3.752 4.640 -1.376 0.000 0.200 219 D C 1.544 177.832 176.300 -0.019 0.000 0.978 219 D CA 0.990 55.011 54.000 0.035 0.000 0.833 219 D CB 0.178 41.004 40.800 0.043 0.000 0.961 219 D HN 0.024 nan 8.370 nan 0.000 0.470 220 L N -0.640 120.577 121.223 -0.010 0.000 2.585 220 L HA 0.253 3.768 4.340 -1.376 0.000 0.226 220 L C 1.330 178.202 176.870 0.002 0.000 1.113 220 L CA 0.059 54.879 54.840 -0.033 0.000 0.876 220 L CB -0.038 41.989 42.059 -0.053 0.000 1.072 220 L HN 0.129 nan 8.230 nan 0.000 0.468 221 G N 1.557 110.384 108.800 0.046 0.000 2.321 221 G HA2 -0.297 2.838 3.960 -1.376 0.000 0.287 221 G HA3 -0.297 2.838 3.960 -1.376 0.000 0.287 221 G C 0.234 175.189 174.900 0.092 0.000 1.018 221 G CA 0.175 45.321 45.100 0.076 0.000 0.855 221 G HN 0.264 nan 8.290 nan 0.000 0.507 222 L N -0.867 120.420 121.223 0.106 0.000 2.417 222 L HA 0.449 3.964 4.340 -1.376 0.000 0.268 222 L C 0.922 177.943 176.870 0.251 0.000 1.158 222 L CA -0.768 54.146 54.840 0.122 0.000 0.819 222 L CB 0.732 42.826 42.059 0.057 0.000 1.112 222 L HN 0.158 nan 8.230 nan 0.000 0.458 223 Q N 1.077 121.006 119.800 0.215 0.000 2.256 223 Q HA 0.681 4.195 4.340 -1.376 0.000 0.232 223 Q C -0.502 175.687 176.000 0.315 0.000 0.965 223 Q CA -0.199 55.742 55.803 0.229 0.000 0.908 223 Q CB 1.761 30.584 28.738 0.142 0.000 1.209 223 Q HN 0.702 nan 8.270 nan 0.000 0.489 224 A N 0.095 123.039 122.820 0.207 0.000 2.423 224 A HA 0.715 4.209 4.320 -1.376 0.000 0.304 224 A C -0.572 177.078 177.584 0.111 0.000 1.104 224 A CA -0.608 51.535 52.037 0.177 0.000 0.757 224 A CB 0.932 19.869 19.000 -0.106 0.000 1.313 224 A HN 0.767 nan 8.150 nan 0.000 0.423 225 T N -0.882 113.749 114.554 0.129 0.000 2.926 225 T HA 0.192 3.716 4.350 -1.376 0.000 0.307 225 T C 1.198 175.921 174.700 0.038 0.000 1.059 225 T CA 0.418 62.566 62.100 0.081 0.000 1.122 225 T CB 0.903 69.821 68.868 0.083 0.000 0.972 225 T HN 0.900 nan 8.240 nan 0.000 0.545 226 K N 1.478 121.881 120.400 0.006 0.000 2.077 226 K HA -0.164 3.330 4.320 -1.376 0.000 0.213 226 K C 2.177 178.759 176.600 -0.030 0.000 1.051 226 K CA 1.771 58.050 56.287 -0.014 0.000 0.929 226 K CB -1.198 31.285 32.500 -0.028 0.000 0.715 226 K HN 0.687 nan 8.250 nan 0.000 0.451 227 L N 0.667 121.839 121.223 -0.085 0.000 2.141 227 L HA -0.032 3.482 4.340 -1.376 0.000 0.209 227 L C 2.414 179.313 176.870 0.048 0.000 1.094 227 L CA 2.376 57.117 54.840 -0.165 0.000 0.763 227 L CB -0.796 40.953 42.059 -0.516 0.000 0.908 227 L HN 0.425 nan 8.230 nan 0.000 0.437 228 T N -1.099 113.561 114.554 0.176 0.000 2.812 228 T HA -0.178 3.347 4.350 -1.376 0.000 0.264 228 T C 1.883 176.651 174.700 0.113 0.000 1.042 228 T CA 1.425 63.719 62.100 0.325 0.000 1.140 228 T CB -0.063 68.975 68.868 0.284 0.000 0.870 228 T HN 0.281 nan 8.240 nan 0.000 0.445 229 K N 1.160 121.574 120.400 0.024 0.000 2.026 229 K HA -0.122 3.372 4.320 -1.376 0.000 0.208 229 K C 2.361 178.965 176.600 0.008 0.000 1.048 229 K CA 1.443 57.714 56.287 -0.027 0.000 0.929 229 K CB -0.084 32.397 32.500 -0.032 0.000 0.713 229 K HN 0.357 nan 8.250 nan 0.000 0.439 230 E N -0.036 120.176 120.200 0.020 0.000 2.118 230 E HA -0.215 3.309 4.350 -1.376 0.000 0.195 230 E C 1.431 178.054 176.600 0.037 0.000 0.992 230 E CA 1.250 57.661 56.400 0.018 0.000 0.804 230 E CB 0.282 29.981 29.700 -0.001 0.000 0.741 230 E HN 0.136 nan 8.360 nan 0.000 0.458 231 K N -0.611 119.843 120.400 0.090 0.000 2.172 231 K HA 0.149 3.644 4.320 -1.376 0.000 0.203 231 K C 1.762 178.378 176.600 0.028 0.000 1.040 231 K CA 0.928 57.270 56.287 0.091 0.000 0.974 231 K CB -0.138 32.501 32.500 0.233 0.000 0.857 231 K HN 0.080 nan 8.250 nan 0.000 0.464 232 A N 0.447 123.293 122.820 0.044 0.000 2.218 232 A HA 0.201 3.696 4.320 -1.376 0.000 0.209 232 A C 1.709 179.309 177.584 0.026 0.000 1.168 232 A CA 0.549 52.587 52.037 0.001 0.000 0.804 232 A CB -0.200 18.809 19.000 0.016 0.000 0.834 232 A HN 0.149 nan 8.150 nan 0.000 0.482 233 I N -1.721 118.857 120.570 0.014 0.000 4.274 233 I HA 0.078 3.422 4.170 -1.376 0.000 0.246 233 I C 0.465 176.596 176.117 0.023 0.000 1.052 233 I CA -0.098 61.213 61.300 0.018 0.000 1.840 233 I CB -0.127 37.856 38.000 -0.029 0.000 1.576 233 I HN -0.071 nan 8.210 nan 0.000 0.451 234 D N 1.384 121.791 120.400 0.013 0.000 2.417 234 D HA -0.157 3.657 4.640 -1.376 0.000 0.240 234 D C 1.068 177.375 176.300 0.012 0.000 1.062 234 D CA 0.850 54.859 54.000 0.015 0.000 0.959 234 D CB 0.150 40.956 40.800 0.009 0.000 0.877 234 D HN 0.455 nan 8.370 nan 0.000 0.528 235 Q N -0.947 118.857 119.800 0.008 0.000 1.841 235 Q HA 0.179 3.694 4.340 -1.376 0.000 0.150 235 Q C 1.155 177.146 176.000 -0.016 0.000 0.511 235 Q CA 0.124 55.926 55.803 -0.003 0.000 0.798 235 Q CB -0.077 28.657 28.738 -0.008 0.000 0.961 235 Q HN 0.140 nan 8.270 nan 0.000 0.280 236 G N 1.531 110.303 108.800 -0.045 0.000 2.608 236 G HA2 -0.008 3.127 3.960 -1.376 0.000 0.291 236 G HA3 -0.008 3.127 3.960 -1.376 0.000 0.291 236 G C -1.660 173.204 174.900 -0.061 0.000 1.306 236 G CA 0.074 45.116 45.100 -0.097 0.000 1.085 236 G HN 0.478 nan 8.290 nan 0.000 0.619 237 P HA 0.151 nan 4.420 nan 0.000 0.253 237 P C 0.814 178.192 177.300 0.131 0.000 1.260 237 P CA 1.099 64.206 63.100 0.012 0.000 0.800 237 P CB 0.489 32.173 31.700 -0.027 0.000 1.162 238 G N -0.800 108.029 108.800 0.048 0.000 2.260 238 G HA2 -0.139 2.995 3.960 -1.376 0.000 0.179 238 G HA3 -0.139 2.995 3.960 -1.376 0.000 0.179 238 G C -0.199 174.780 174.900 0.132 0.000 1.002 238 G CA -0.021 45.215 45.100 0.227 0.000 0.677 238 G HN 0.516 nan 8.290 nan 0.000 0.486 239 Y N -0.838 119.304 120.300 -0.264 0.000 2.764 239 Y HA 0.792 4.517 4.550 -1.375 0.000 0.331 239 Y C -0.831 174.899 175.900 -0.283 0.000 1.280 239 Y CA -0.689 57.220 58.100 -0.318 0.000 1.065 239 Y CB 0.969 39.085 38.460 -0.573 0.000 1.319 239 Y HN 0.265 nan 8.280 nan 0.000 0.453 240 T N 1.487 115.836 114.554 -0.343 0.000 3.071 240 T HA 0.367 3.892 4.350 -1.376 0.000 0.311 240 T C -1.462 173.140 174.700 -0.164 0.000 1.042 240 T CA -0.765 61.118 62.100 -0.362 0.000 1.028 240 T CB 1.394 70.090 68.868 -0.287 0.000 1.068 240 T HN 0.755 nan 8.240 nan 0.000 0.451 241 S N 3.375 119.027 115.700 -0.079 0.000 2.452 241 S HA 0.720 4.365 4.470 -1.376 0.000 0.284 241 S C 0.095 174.613 174.600 -0.137 0.000 1.171 241 S CA -0.766 57.406 58.200 -0.046 0.000 1.064 241 S CB -0.445 62.794 63.200 0.065 0.000 0.967 241 S HN 0.644 nan 8.310 nan 0.000 0.484 242 I N 2.234 122.691 120.570 -0.188 0.000 3.170 242 I HA 0.793 4.138 4.170 -1.376 0.000 0.312 242 I C -0.057 176.000 176.117 -0.100 0.000 1.085 242 I CA -0.989 60.246 61.300 -0.108 0.000 0.999 242 I CB 2.056 40.009 38.000 -0.079 0.000 1.233 242 I HN 0.574 nan 8.210 nan 0.000 0.467 243 S N 2.143 117.823 115.700 -0.034 0.000 2.672 243 S HA 0.297 3.942 4.470 -1.376 0.000 0.276 243 S C 0.635 175.229 174.600 -0.010 0.000 1.207 243 S CA -0.690 57.487 58.200 -0.038 0.000 1.002 243 S CB 1.631 64.822 63.200 -0.016 0.000 0.998 243 S HN 0.810 nan 8.310 nan 0.000 0.542 244 L N 0.497 121.707 121.223 -0.021 0.000 2.450 244 L HA 0.086 3.601 4.340 -1.376 0.000 0.224 244 L C 1.951 178.849 176.870 0.047 0.000 1.149 244 L CA 1.718 56.565 54.840 0.012 0.000 0.816 244 L CB -1.043 41.012 42.059 -0.007 0.000 0.932 244 L HN 0.819 nan 8.230 nan 0.000 0.449 245 E N -0.378 119.843 120.200 0.036 0.000 2.112 245 E HA -0.078 3.447 4.350 -1.376 0.000 0.190 245 E C 1.738 178.374 176.600 0.061 0.000 0.979 245 E CA 0.933 57.357 56.400 0.040 0.000 0.814 245 E CB -0.023 29.691 29.700 0.022 0.000 0.762 245 E HN 0.361 nan 8.360 nan 0.000 0.460 246 K N 0.135 120.588 120.400 0.088 0.000 2.458 246 K HA 0.052 3.546 4.320 -1.376 0.000 0.194 246 K C 1.295 178.030 176.600 0.226 0.000 1.024 246 K CA -0.172 56.195 56.287 0.134 0.000 1.108 246 K CB 0.181 32.790 32.500 0.181 0.000 0.846 246 K HN 0.026 nan 8.250 nan 0.000 0.518 247 L N 1.728 123.063 121.223 0.188 0.000 1.989 247 L HA -0.123 3.392 4.340 -1.376 0.000 0.211 247 L C -1.188 175.799 176.870 0.195 0.000 1.071 247 L CA 1.927 56.903 54.840 0.226 0.000 0.749 247 L CB -0.723 41.462 42.059 0.210 0.000 0.890 247 L HN 0.055 nan 8.230 nan 0.000 0.431 248 P HA -0.082 nan 4.420 nan 0.000 0.228 248 P C 0.492 177.811 177.300 0.032 0.000 1.151 248 P CA 1.107 64.239 63.100 0.053 0.000 0.770 248 P CB -0.039 31.673 31.700 0.020 0.000 0.786 249 D N -2.349 118.067 120.400 0.028 0.000 2.305 249 D HA 0.030 3.845 4.640 -1.376 0.000 0.206 249 D C 1.241 177.422 176.300 -0.199 0.000 0.974 249 D CA 0.849 54.782 54.000 -0.111 0.000 0.871 249 D CB -0.331 40.352 40.800 -0.196 0.000 0.947 249 D HN 0.213 nan 8.370 nan 0.000 0.516 250 F N 1.115 121.087 119.950 0.037 0.000 2.514 250 F HA 0.349 4.051 4.527 -1.375 0.000 0.281 250 F C 1.239 177.083 175.800 0.074 0.000 1.060 250 F CA -0.291 57.742 58.000 0.055 0.000 1.397 250 F CB -0.405 38.634 39.000 0.066 0.000 1.129 250 F HN -0.263 nan 8.300 nan 0.000 0.620 251 A N 1.395 124.378 122.820 0.272 0.000 2.592 251 A HA 0.340 3.834 4.320 -1.376 0.000 0.250 251 A C 0.874 178.529 177.584 0.118 0.000 1.017 251 A CA 0.875 53.014 52.037 0.170 0.000 0.794 251 A CB -0.922 18.123 19.000 0.075 0.000 0.917 251 A HN 0.380 nan 8.150 nan 0.000 0.515 252 G N 0.787 109.671 108.800 0.140 0.000 2.583 252 G HA2 0.401 3.536 3.960 -1.376 0.000 0.280 252 G HA3 0.401 3.536 3.960 -1.376 0.000 0.280 252 G C 0.426 175.360 174.900 0.056 0.000 1.376 252 G CA 0.049 45.225 45.100 0.127 0.000 1.043 252 G HN 0.647 nan 8.290 nan 0.000 0.538 253 D N -1.144 119.299 120.400 0.073 0.000 2.144 253 D HA -0.030 3.785 4.640 -1.376 0.000 0.200 253 D C -0.206 175.941 176.300 -0.255 0.000 0.978 253 D CA 1.493 55.460 54.000 -0.056 0.000 0.833 253 D CB 0.125 40.952 40.800 0.045 0.000 0.961 253 D HN 0.237 nan 8.370 nan 0.000 0.470 254 Y N -0.299 120.018 120.300 0.029 0.000 2.446 254 Y HA 0.400 4.125 4.550 -1.375 0.000 0.345 254 Y C 0.152 176.036 175.900 -0.027 0.000 0.984 254 Y CA -0.965 57.114 58.100 -0.035 0.000 1.058 254 Y CB 1.923 40.379 38.460 -0.006 0.000 1.220 254 Y HN -0.252 nan 8.280 nan 0.000 0.455 255 I N 3.110 123.651 120.570 -0.047 0.000 2.619 255 I HA 0.280 3.624 4.170 -1.376 0.000 0.292 255 I C -1.274 174.795 176.117 -0.080 0.000 1.100 255 I CA -1.310 60.016 61.300 0.044 0.000 1.043 255 I CB 1.685 39.748 38.000 0.105 0.000 1.239 255 I HN 0.514 nan 8.210 nan 0.000 0.420 256 F N 4.378 124.483 119.950 0.258 0.000 2.311 256 F HA 0.653 4.356 4.527 -1.374 0.000 0.371 256 F C 0.594 176.533 175.800 0.233 0.000 1.083 256 F CA -0.378 57.779 58.000 0.262 0.000 1.113 256 F CB 1.400 40.526 39.000 0.211 0.000 1.349 256 F HN 0.543 nan 8.300 nan 0.000 0.470 257 A N 2.159 125.174 122.820 0.324 0.000 2.330 257 A HA 0.999 4.493 4.320 -1.376 0.000 0.329 257 A C -0.078 177.620 177.584 0.189 0.000 1.135 257 A CA -0.318 51.890 52.037 0.285 0.000 0.817 257 A CB 1.432 20.596 19.000 0.272 0.000 1.269 257 A HN 0.830 nan 8.150 nan 0.000 0.469 258 G N -0.097 108.904 108.800 0.336 0.000 2.451 258 G HA2 0.613 3.748 3.960 -1.376 0.000 0.292 258 G HA3 0.613 3.748 3.960 -1.376 0.000 0.292 258 G C -3.461 171.656 174.900 0.361 0.000 1.427 258 G CA -0.651 44.639 45.100 0.316 0.000 0.792 258 G HN 0.600 nan 8.290 nan 0.000 0.498 259 P HA 0.088 nan 4.420 nan 0.000 0.274 259 P C 0.003 177.471 177.300 0.281 0.000 1.237 259 P CA -0.308 62.933 63.100 0.235 0.000 0.793 259 P CB 1.423 33.227 31.700 0.174 0.000 0.977 260 W N 1.308 122.693 121.300 0.141 0.000 2.595 260 W HA -0.002 3.835 4.660 -1.373 0.000 0.257 260 W C 0.109 176.689 176.519 0.102 0.000 1.267 260 W CA 1.260 58.702 57.345 0.162 0.000 1.300 260 W CB 0.355 29.952 29.460 0.229 0.000 1.120 260 W HN 0.263 nan 8.180 nan 0.000 0.618 261 Q N -0.948 118.888 119.800 0.060 0.000 2.702 261 Q HA 0.171 3.685 4.340 -1.376 0.000 0.289 261 Q C -0.485 175.529 176.000 0.024 0.000 0.923 261 Q CA -0.469 55.287 55.803 -0.079 0.000 0.787 261 Q CB 1.657 30.276 28.738 -0.198 0.000 1.476 261 Q HN -0.256 nan 8.270 nan 0.000 0.402 268 G N -0.431 108.244 108.800 -0.208 0.000 2.221 268 G HA2 -0.212 2.922 3.960 -1.376 0.000 0.265 268 G HA3 -0.212 2.922 3.960 -1.376 0.000 0.265 268 G C 1.135 175.902 174.900 -0.221 0.000 1.041 268 G CA 0.713 45.713 45.100 -0.166 0.000 0.807 268 G HN 1.092 nan 8.290 nan 0.000 0.502 269 V N -0.576 119.074 119.914 -0.439 0.000 2.407 269 V HA 0.039 3.334 4.120 -1.376 0.000 0.245 269 V C 2.279 178.103 176.094 -0.448 0.000 1.041 269 V CA 2.018 64.034 62.300 -0.473 0.000 1.040 269 V CB -0.575 30.817 31.823 -0.718 0.000 0.671 269 V HN 0.493 nan 8.190 nan 0.000 0.455 270 F N -0.151 119.528 119.950 -0.452 0.000 2.805 270 F HA 0.020 3.722 4.527 -1.377 0.000 0.301 270 F C 2.205 177.973 175.800 -0.053 0.000 1.196 270 F CA 0.174 57.848 58.000 -0.543 0.000 1.439 270 F CB 0.093 38.847 39.000 -0.409 0.000 1.117 270 F HN 0.205 nan 8.300 nan 0.000 0.581 271 E N -0.033 120.223 120.200 0.092 0.000 2.364 271 E HA 0.019 3.543 4.350 -1.376 0.000 0.203 271 E C 1.120 177.794 176.600 0.125 0.000 0.888 271 E CA 0.362 56.832 56.400 0.116 0.000 0.989 271 E CB -0.086 29.643 29.700 0.049 0.000 0.985 271 E HN 0.224 nan 8.360 nan 0.000 0.499 272 S N 1.348 117.107 115.700 0.098 0.000 2.554 272 S HA -0.054 3.590 4.470 -1.376 0.000 0.290 272 S C 1.421 176.112 174.600 0.153 0.000 1.309 272 S CA 0.462 58.724 58.200 0.102 0.000 1.047 272 S CB 0.878 64.129 63.200 0.084 0.000 0.828 272 S HN 0.157 nan 8.310 nan 0.000 0.509 273 S N 2.177 117.937 115.700 0.100 0.000 2.423 273 S HA -0.155 3.490 4.470 -1.376 0.000 0.231 273 S C 1.663 176.314 174.600 0.085 0.000 1.014 273 S CA 0.722 58.972 58.200 0.083 0.000 0.965 273 S CB -0.938 62.291 63.200 0.048 0.000 0.785 273 S HN 1.007 nan 8.310 nan 0.000 0.495 274 I N 0.032 120.664 120.570 0.103 0.000 2.439 274 I HA 0.087 3.432 4.170 -1.376 0.000 0.251 274 I C 2.107 178.304 176.117 0.134 0.000 1.139 274 I CA 0.677 62.033 61.300 0.094 0.000 1.438 274 I CB -0.537 37.516 38.000 0.090 0.000 1.085 274 I HN 0.505 nan 8.210 nan 0.000 0.427 275 W N 2.299 123.621 121.300 0.038 0.000 2.443 275 W HA -0.065 3.770 4.660 -1.376 0.000 0.296 275 W C 1.920 178.468 176.519 0.049 0.000 1.202 275 W CA 1.046 58.430 57.345 0.065 0.000 1.312 275 W CB -0.195 29.337 29.460 0.120 0.000 1.120 275 W HN 0.100 nan 8.180 nan 0.000 0.536 276 K N 0.479 120.943 120.400 0.106 0.000 2.209 276 K HA -0.228 3.267 4.320 -1.376 0.000 0.204 276 K C 1.532 178.050 176.600 -0.136 0.000 1.048 276 K CA 1.662 57.936 56.287 -0.022 0.000 0.940 276 K CB -0.401 32.163 32.500 0.106 0.000 0.729 276 K HN 0.059 nan 8.250 nan 0.000 0.451 277 N N 0.873 119.514 118.700 -0.097 0.000 2.463 277 N HA -0.013 3.901 4.740 -1.376 0.000 0.181 277 N C 0.017 175.433 175.510 -0.158 0.000 1.078 277 N CA 0.065 53.054 53.050 -0.102 0.000 0.902 277 N CB 0.077 38.536 38.487 -0.047 0.000 0.970 277 N HN 0.007 nan 8.380 nan 0.000 0.451 278 L N 1.716 122.791 121.223 -0.246 0.000 2.514 278 L HA -0.045 3.470 4.340 -1.376 0.000 0.280 278 L C 1.524 178.229 176.870 -0.276 0.000 1.223 278 L CA -0.432 54.244 54.840 -0.273 0.000 0.864 278 L CB 0.289 42.089 42.059 -0.431 0.000 1.118 278 L HN 0.354 nan 8.230 nan 0.000 0.494 279 N N 2.992 121.569 118.700 -0.205 0.000 2.104 279 N HA -0.237 3.678 4.740 -1.376 0.000 0.190 279 N C 1.552 176.906 175.510 -0.259 0.000 1.024 279 N CA 1.504 54.437 53.050 -0.195 0.000 0.853 279 N CB -0.487 37.918 38.487 -0.137 0.000 1.008 279 N HN 0.739 nan 8.380 nan 0.000 0.424 280 A N 1.410 124.060 122.820 -0.282 0.000 1.883 280 A HA -0.080 3.415 4.320 -1.376 0.000 0.217 280 A C 2.640 179.990 177.584 -0.390 0.000 1.186 280 A CA 2.060 53.905 52.037 -0.320 0.000 0.624 280 A CB -0.917 17.908 19.000 -0.291 0.000 0.822 280 A HN 0.186 nan 8.150 nan 0.000 0.444 281 V N -0.359 119.282 119.914 -0.455 0.000 2.358 281 V HA -0.204 3.091 4.120 -1.376 0.000 0.246 281 V C 2.484 178.391 176.094 -0.311 0.000 1.047 281 V CA 2.303 64.351 62.300 -0.420 0.000 1.035 281 V CB -0.669 30.817 31.823 -0.562 0.000 0.658 281 V HN 0.462 nan 8.190 nan 0.000 0.452 282 K N 1.019 121.244 120.400 -0.291 0.000 2.063 282 K HA -0.095 3.400 4.320 -1.376 0.000 0.208 282 K C 1.653 178.097 176.600 -0.261 0.000 1.048 282 K CA 1.312 57.464 56.287 -0.226 0.000 0.928 282 K CB -0.349 32.037 32.500 -0.190 0.000 0.713 282 K HN 0.430 nan 8.250 nan 0.000 0.442 283 N N -0.105 118.373 118.700 -0.369 0.000 2.434 283 N HA 0.040 3.955 4.740 -1.376 0.000 0.196 283 N C 0.248 175.340 175.510 -0.698 0.000 1.183 283 N CA 0.961 53.684 53.050 -0.545 0.000 0.849 283 N CB 0.543 38.606 38.487 -0.705 0.000 0.992 283 N HN 0.335 nan 8.380 nan 0.000 0.460 284 G N 1.281 109.826 108.800 -0.426 0.000 2.283 284 G HA2 -0.273 2.862 3.960 -1.376 0.000 0.280 284 G HA3 -0.273 2.862 3.960 -1.376 0.000 0.280 284 G C -0.033 174.729 174.900 -0.231 0.000 1.029 284 G CA 0.203 45.136 45.100 -0.277 0.000 0.840 284 G HN 0.503 nan 8.290 nan 0.000 0.505 285 H N -1.086 117.771 119.070 -0.357 0.000 2.524 285 H HA 0.390 4.121 4.556 -1.376 0.000 0.297 285 H C 0.733 175.499 175.328 -0.937 0.000 1.115 285 H CA 0.275 56.009 56.048 -0.524 0.000 1.027 285 H CB -0.100 29.276 29.762 -0.644 0.000 1.591 285 H HN 0.651 nan 8.280 nan 0.000 0.543 286 V N -1.410 118.027 119.914 -0.795 0.000 2.495 286 V HA 0.520 3.814 4.120 -1.376 0.000 0.298 286 V C -0.906 174.735 176.094 -0.755 0.000 1.031 286 V CA -1.091 60.786 62.300 -0.706 0.000 0.871 286 V CB 1.405 33.090 31.823 -0.231 0.000 0.988 286 V HN -0.045 nan 8.190 nan 0.000 0.432 287 Y N 2.508 122.749 120.300 -0.097 0.000 2.376 287 Y HA 0.636 4.360 4.550 -1.376 0.000 0.340 287 Y C 0.600 176.640 175.900 0.235 0.000 0.965 287 Y CA -1.280 56.842 58.100 0.037 0.000 1.078 287 Y CB 1.386 39.761 38.460 -0.142 0.000 1.193 287 Y HN 0.529 nan 8.280 nan 0.000 0.452 291 P HA -0.115 nan 4.420 nan 0.000 0.217 291 P C 1.522 178.863 177.300 0.068 0.000 1.148 291 P CA 0.950 64.078 63.100 0.045 0.000 0.828 291 P CB 0.435 32.139 31.700 0.007 0.000 0.783 292 I N -0.604 119.984 120.570 0.030 0.000 2.406 292 I HA -0.038 3.307 4.170 -1.376 0.000 0.249 292 I C 2.732 178.856 176.117 0.011 0.000 1.122 292 I CA 1.331 62.626 61.300 -0.009 0.000 1.431 292 I CB -1.164 36.797 38.000 -0.065 0.000 1.087 292 I HN -0.036 nan 8.210 nan 0.000 0.424 293 G N 0.818 109.601 108.800 -0.028 0.000 2.402 293 G HA2 -0.185 2.950 3.960 -1.376 0.000 0.216 293 G HA3 -0.185 2.950 3.960 -1.376 0.000 0.216 293 G C 1.300 176.207 174.900 0.012 0.000 1.162 293 G CA 0.374 45.386 45.100 -0.147 0.000 0.777 293 G HN 0.309 nan 8.290 nan 0.000 0.539 294 F N -0.849 119.123 119.950 0.037 0.000 2.731 294 F HA 0.317 4.021 4.527 -1.372 0.000 0.304 294 F C 1.766 177.520 175.800 -0.077 0.000 1.133 294 F CA -0.630 57.385 58.000 0.024 0.000 1.380 294 F CB 0.165 39.151 39.000 -0.024 0.000 1.079 294 F HN 0.101 nan 8.300 nan 0.000 0.550 295 Y N -0.116 120.083 120.300 -0.167 0.000 2.263 295 Y HA -0.026 3.698 4.550 -1.377 0.000 0.292 295 Y C 0.556 176.130 175.900 -0.543 0.000 1.130 295 Y CA 0.676 58.486 58.100 -0.483 0.000 1.179 295 Y CB -0.074 37.885 38.460 -0.835 0.000 0.998 295 Y HN -0.149 nan 8.280 nan 0.000 0.532 296 F N -1.217 118.846 119.950 0.189 0.000 2.509 296 F HA 0.400 4.105 4.527 -1.369 0.000 0.334 296 F C 0.928 176.766 175.800 0.064 0.000 1.060 296 F CA -0.439 57.652 58.000 0.153 0.000 0.997 296 F CB 1.148 40.218 39.000 0.117 0.000 1.271 296 F HN -0.243 nan 8.300 nan 0.000 0.488 297 T N -2.943 111.792 114.554 0.302 0.000 3.516 297 T HA 0.168 3.693 4.350 -1.376 0.000 0.300 297 T C -0.677 174.055 174.700 0.054 0.000 0.995 297 T CA -0.705 61.476 62.100 0.136 0.000 0.982 297 T CB -0.869 68.077 68.868 0.130 0.000 1.199 297 T HN 0.571 nan 8.240 nan 0.000 0.481 298 D N 1.122 121.519 120.400 -0.005 0.000 2.383 298 D HA 0.211 4.026 4.640 -1.376 0.000 0.248 298 D C -1.913 174.027 176.300 -0.600 0.000 1.170 298 D CA -1.749 51.963 54.000 -0.480 0.000 0.977 298 D CB 1.260 41.869 40.800 -0.318 0.000 1.120 298 D HN -0.083 nan 8.370 nan 0.000 0.481 299 P HA -0.146 nan 4.420 nan 0.000 0.216 299 P C 1.557 178.589 177.300 -0.448 0.000 1.154 299 P CA 1.264 63.698 63.100 -1.110 0.000 0.865 299 P CB 0.095 30.639 31.700 -1.926 0.000 0.789 300 I N -1.565 118.799 120.570 -0.343 0.000 2.233 300 I HA -0.180 3.164 4.170 -1.376 0.000 0.243 300 I C 2.220 178.245 176.117 -0.152 0.000 1.093 300 I CA 1.364 62.597 61.300 -0.111 0.000 1.380 300 I CB -0.711 37.301 38.000 0.020 0.000 1.067 300 I HN -0.091 nan 8.210 nan 0.000 0.413 301 S N 0.968 116.568 115.700 -0.167 0.000 2.382 301 S HA -0.071 3.574 4.470 -1.376 0.000 0.228 301 S C 2.033 176.425 174.600 -0.345 0.000 1.027 301 S CA 1.158 59.230 58.200 -0.212 0.000 0.991 301 S CB -0.310 62.878 63.200 -0.020 0.000 0.823 301 S HN 0.312 nan 8.310 nan 0.000 0.469 302 L N 1.189 122.268 121.223 -0.239 0.000 2.046 302 L HA -0.147 3.368 4.340 -1.376 0.000 0.208 302 L C 2.616 179.477 176.870 -0.015 0.000 1.077 302 L CA 1.333 56.066 54.840 -0.178 0.000 0.747 302 L CB -0.542 41.277 42.059 -0.399 0.000 0.896 302 L HN 0.359 nan 8.230 nan 0.000 0.432 303 E N -0.074 120.134 120.200 0.014 0.000 2.051 303 E HA -0.183 3.342 4.350 -1.376 0.000 0.192 303 E C 2.183 178.710 176.600 -0.122 0.000 0.991 303 E CA 1.114 57.606 56.400 0.154 0.000 0.799 303 E CB -0.273 29.535 29.700 0.179 0.000 0.748 303 E HN 0.553 nan 8.360 nan 0.000 0.449 304 G N 0.834 109.320 108.800 -0.523 0.000 2.422 304 G HA2 -0.293 2.841 3.960 -1.376 0.000 0.218 304 G HA3 -0.293 2.841 3.960 -1.376 0.000 0.218 304 G C 1.385 175.865 174.900 -0.701 0.000 1.146 304 G CA 0.582 45.086 45.100 -0.994 0.000 0.769 304 G HN 0.214 nan 8.290 nan 0.000 0.547 305 Q N -0.683 118.733 119.800 -0.640 0.000 2.119 305 Q HA 0.020 3.535 4.340 -1.376 0.000 0.201 305 Q C 2.434 178.461 176.000 0.045 0.000 0.972 305 Q CA 0.863 56.488 55.803 -0.297 0.000 0.847 305 Q CB -0.231 28.204 28.738 -0.505 0.000 0.903 305 Q HN 0.418 nan 8.270 nan 0.000 0.433 306 L N 1.154 122.403 121.223 0.042 0.000 2.201 306 L HA -0.130 3.385 4.340 -1.376 0.000 0.212 306 L C 2.063 178.949 176.870 0.028 0.000 1.105 306 L CA 1.709 56.586 54.840 0.062 0.000 0.775 306 L CB -0.328 41.776 42.059 0.075 0.000 0.913 306 L HN 0.185 nan 8.230 nan 0.000 0.440 307 E N -1.199 119.025 120.200 0.041 0.000 2.046 307 E HA -0.267 3.258 4.350 -1.376 0.000 0.190 307 E C 2.137 178.810 176.600 0.121 0.000 0.982 307 E CA 1.213 57.646 56.400 0.055 0.000 0.800 307 E CB -0.322 29.413 29.700 0.058 0.000 0.756 307 E HN 0.497 nan 8.360 nan 0.000 0.449 308 F N 1.552 121.552 119.950 0.082 0.000 2.134 308 F HA -0.160 3.542 4.527 -1.375 0.000 0.299 308 F C 1.855 177.748 175.800 0.156 0.000 1.097 308 F CA 1.350 59.450 58.000 0.168 0.000 1.264 308 F CB -0.218 38.971 39.000 0.314 0.000 1.001 308 F HN 0.000 nan 8.300 nan 0.000 0.479 309 I N -0.214 120.307 120.570 -0.082 0.000 2.127 309 I HA -0.349 2.995 4.170 -1.376 0.000 0.241 309 I C 2.301 178.322 176.117 -0.160 0.000 1.075 309 I CA 1.930 63.098 61.300 -0.221 0.000 1.334 309 I CB -1.122 36.788 38.000 -0.150 0.000 1.040 309 I HN 0.130 nan 8.210 nan 0.000 0.405 310 T N -0.145 114.337 114.554 -0.120 0.000 2.652 310 T HA -0.240 3.284 4.350 -1.376 0.000 0.267 310 T C 1.789 176.399 174.700 -0.151 0.000 1.039 310 T CA 1.836 63.862 62.100 -0.123 0.000 1.153 310 T CB -0.322 68.490 68.868 -0.093 0.000 0.863 310 T HN 0.309 nan 8.240 nan 0.000 0.428 311 E N 1.532 121.655 120.200 -0.129 0.000 2.070 311 E HA -0.136 3.388 4.350 -1.376 0.000 0.197 311 E C 2.339 178.799 176.600 -0.232 0.000 1.004 311 E CA 1.859 58.186 56.400 -0.120 0.000 0.805 311 E CB -0.621 29.058 29.700 -0.035 0.000 0.744 311 E HN 0.389 nan 8.360 nan 0.000 0.451 312 S N 0.206 115.649 115.700 -0.427 0.000 2.359 312 S HA -0.131 3.513 4.470 -1.376 0.000 0.224 312 S C 1.855 175.978 174.600 -0.795 0.000 1.035 312 S CA 1.402 59.109 58.200 -0.822 0.000 1.018 312 S CB -0.375 62.031 63.200 -1.323 0.000 0.876 312 S HN 0.314 nan 8.310 nan 0.000 0.448 313 L N 1.467 122.377 121.223 -0.521 0.000 2.610 313 L HA 0.021 3.535 4.340 -1.376 0.000 0.232 313 L C 1.862 178.585 176.870 -0.245 0.000 1.149 313 L CA 1.182 55.798 54.840 -0.375 0.000 0.872 313 L CB -0.727 41.145 42.059 -0.312 0.000 0.992 313 L HN 0.522 nan 8.230 nan 0.000 0.447 314 T N -4.571 109.873 114.554 -0.183 0.000 3.058 314 T HA 0.097 3.622 4.350 -1.376 0.000 0.278 314 T C 0.560 175.226 174.700 -0.056 0.000 0.974 314 T CA -0.637 61.401 62.100 -0.105 0.000 0.893 314 T CB 0.130 68.943 68.868 -0.093 0.000 1.138 314 T HN 0.192 nan 8.240 nan 0.000 0.529 315 K N 2.179 122.546 120.400 -0.055 0.000 2.355 315 K HA 0.433 3.927 4.320 -1.376 0.000 0.270 315 K C -0.090 176.530 176.600 0.034 0.000 1.003 315 K CA -0.659 55.624 56.287 -0.006 0.000 0.957 315 K CB 0.720 33.221 32.500 0.000 0.000 0.939 315 K HN 0.200 nan 8.250 nan 0.000 0.482 316 L N 1.703 122.948 121.223 0.036 0.000 2.483 316 L HA 0.052 3.566 4.340 -1.376 0.000 0.276 316 L C 0.640 177.551 176.870 0.068 0.000 1.213 316 L CA 0.083 54.952 54.840 0.047 0.000 0.843 316 L CB 0.114 42.193 42.059 0.034 0.000 1.107 316 L HN 0.784 nan 8.230 nan 0.000 0.487 317 E N 0.000 120.245 120.200 0.075 0.000 2.725 317 E HA 0.000 3.525 4.350 -1.376 0.000 0.291 317 E CA 0.000 56.448 56.400 0.080 0.000 0.976 317 E CB 0.000 29.770 29.700 0.116 0.000 0.812 317 E HN 0.000 nan 8.360 nan 0.000 0.440