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 3pbe_1_B DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDSAV PCAMMLELAR ALDKKLLSLK DATA SEQUENCE XXXXXXPDLS LQLIFFDGEE AFLHFSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLHLIP SPFPEVWHTM DATA SEQUENCE DDNEENLDES TIDNLNKILQ VFVLEYLHL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.543 177.584 -0.068 0.000 1.274 33 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 33 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 34 S N 0.472 116.110 115.700 -0.104 0.000 2.560 34 S HA 0.414 4.885 4.470 0.001 0.000 0.284 34 S C 1.613 176.103 174.600 -0.183 0.000 1.327 34 S CA 0.486 58.620 58.200 -0.110 0.000 1.055 34 S CB 1.207 64.309 63.200 -0.164 0.000 0.868 34 S HN 1.483 nan 8.310 nan 0.000 0.506 35 A N 4.915 127.703 122.820 -0.054 0.000 1.984 35 A HA 0.038 4.358 4.320 0.001 0.000 0.214 35 A C 1.948 179.518 177.584 -0.024 0.000 1.173 35 A CA 0.541 52.564 52.037 -0.023 0.000 0.673 35 A CB -0.582 18.454 19.000 0.061 0.000 0.830 35 A HN 1.045 nan 8.150 nan 0.000 0.453 36 W N 0.769 122.094 121.300 0.041 0.000 2.308 36 W HA -0.150 4.511 4.660 0.000 0.000 0.301 36 W C -1.621 174.926 176.519 0.048 0.000 1.220 36 W CA 1.639 59.012 57.345 0.046 0.000 1.240 36 W CB -2.327 27.151 29.460 0.030 0.000 1.142 36 W HN 0.277 nan 8.180 nan 0.000 0.521 37 P HA -0.111 nan 4.420 nan 0.000 0.228 37 P C 1.102 178.307 177.300 -0.159 0.000 1.151 37 P CA 1.995 64.820 63.100 -0.458 0.000 0.770 37 P CB -0.284 30.970 31.700 -0.743 0.000 0.786 38 E N -0.397 119.738 120.200 -0.109 0.000 2.299 38 E HA -0.087 4.263 4.350 0.001 0.000 0.193 38 E C 1.651 178.181 176.600 -0.117 0.000 0.998 38 E CA 0.331 56.672 56.400 -0.097 0.000 0.851 38 E CB -0.203 29.510 29.700 0.021 0.000 0.795 38 E HN 0.404 nan 8.360 nan 0.000 0.492 39 E N 1.470 121.718 120.200 0.080 0.000 2.171 39 E HA -0.263 4.087 4.350 0.001 0.000 0.197 39 E C 1.922 178.579 176.600 0.096 0.000 0.997 39 E CA 1.529 58.041 56.400 0.187 0.000 0.810 39 E CB -0.183 29.664 29.700 0.246 0.000 0.738 39 E HN 0.271 nan 8.360 nan 0.000 0.467 40 K N 0.735 121.175 120.400 0.067 0.000 2.211 40 K HA -0.121 4.200 4.320 0.001 0.000 0.204 40 K C 1.656 178.324 176.600 0.114 0.000 1.047 40 K CA 1.355 57.724 56.287 0.138 0.000 0.935 40 K CB -0.125 32.462 32.500 0.145 0.000 0.728 40 K HN 0.004 nan 8.250 nan 0.000 0.452 41 N N 0.255 118.854 118.700 -0.169 0.000 2.223 41 N HA -0.133 4.608 4.740 0.001 0.000 0.185 41 N C 0.862 176.251 175.510 -0.202 0.000 1.016 41 N CA 1.313 54.186 53.050 -0.295 0.000 0.863 41 N CB -0.067 38.013 38.487 -0.678 0.000 0.983 41 N HN 0.415 nan 8.380 nan 0.000 0.429 42 Y N -0.903 119.491 120.300 0.157 0.000 2.444 42 Y HA 0.196 4.746 4.550 0.001 0.000 0.249 42 Y C 0.600 176.575 175.900 0.125 0.000 1.134 42 Y CA -0.815 57.350 58.100 0.107 0.000 1.261 42 Y CB -0.822 37.686 38.460 0.079 0.000 1.143 42 Y HN 0.033 nan 8.280 nan 0.000 0.523 43 H N 2.241 121.434 119.070 0.204 0.000 2.964 43 H HA 0.177 4.733 4.556 0.001 0.000 0.328 43 H C -0.271 175.175 175.328 0.197 0.000 1.030 43 H CA 0.395 56.539 56.048 0.162 0.000 1.445 43 H CB 0.476 30.285 29.762 0.078 0.000 1.449 43 H HN 0.020 nan 8.280 nan 0.000 0.581 44 Q N 6.114 125.670 119.800 -0.407 0.000 2.365 44 Q HA 0.321 4.661 4.340 0.001 0.000 0.269 44 Q C -2.491 173.394 176.000 -0.192 0.000 1.061 44 Q CA -2.285 53.388 55.803 -0.217 0.000 0.816 44 Q CB 1.863 30.523 28.738 -0.131 0.000 1.325 44 Q HN 0.637 nan 8.270 nan 0.000 0.446 45 P HA 0.210 nan 4.420 nan 0.000 0.274 45 P C -1.152 176.011 177.300 -0.228 0.000 1.231 45 P CA -0.348 62.748 63.100 -0.007 0.000 0.790 45 P CB 0.772 32.521 31.700 0.081 0.000 0.951 46 A N 4.232 126.809 122.820 -0.405 0.000 2.341 46 A HA 0.412 4.732 4.320 0.001 0.000 0.326 46 A C 0.557 178.026 177.584 -0.192 0.000 1.402 46 A CA -0.788 50.985 52.037 -0.440 0.000 0.957 46 A CB -0.759 17.825 19.000 -0.693 0.000 1.151 46 A HN 0.461 nan 8.150 nan 0.000 0.533 47 I N 2.914 123.406 120.570 -0.131 0.000 2.648 47 I HA 0.023 4.193 4.170 0.001 0.000 0.284 47 I C 0.125 176.213 176.117 -0.048 0.000 1.153 47 I CA 0.137 61.398 61.300 -0.067 0.000 1.426 47 I CB 0.694 38.664 38.000 -0.050 0.000 1.381 47 I HN 0.478 nan 8.210 nan 0.000 0.571 48 L N 6.353 127.564 121.223 -0.020 0.000 2.380 48 L HA 0.138 4.478 4.340 0.001 0.000 0.273 48 L C 0.388 177.257 176.870 -0.001 0.000 1.138 48 L CA -0.550 54.286 54.840 -0.008 0.000 0.832 48 L CB 0.403 42.468 42.059 0.010 0.000 1.124 48 L HN 0.700 nan 8.230 nan 0.000 0.454 49 N N 0.933 119.631 118.700 -0.003 0.000 2.379 49 N HA 0.066 4.806 4.740 0.001 0.000 0.260 49 N C 0.709 176.226 175.510 0.011 0.000 1.254 49 N CA -0.433 52.618 53.050 0.002 0.000 0.958 49 N CB 0.639 39.124 38.487 -0.003 0.000 1.208 49 N HN 0.447 nan 8.380 nan 0.000 0.532 50 S N -0.369 115.339 115.700 0.014 0.000 2.393 50 S HA -0.263 4.207 4.470 0.001 0.000 0.234 50 S C 1.743 176.351 174.600 0.015 0.000 1.064 50 S CA 1.949 60.159 58.200 0.017 0.000 1.088 50 S CB -0.676 62.533 63.200 0.016 0.000 0.939 50 S HN 0.734 nan 8.310 nan 0.000 0.448 51 S N 0.581 116.288 115.700 0.011 0.000 2.371 51 S HA 0.019 4.489 4.470 0.001 0.000 0.224 51 S C 2.053 176.661 174.600 0.013 0.000 1.029 51 S CA 1.158 59.364 58.200 0.011 0.000 0.978 51 S CB -0.446 62.759 63.200 0.008 0.000 0.833 51 S HN 0.546 nan 8.310 nan 0.000 0.466 52 A N 1.683 124.511 122.820 0.013 0.000 1.902 52 A HA 0.059 4.379 4.320 0.001 0.000 0.217 52 A C 2.172 179.770 177.584 0.023 0.000 1.181 52 A CA 1.383 53.429 52.037 0.016 0.000 0.623 52 A CB -0.869 18.138 19.000 0.012 0.000 0.818 52 A HN 0.573 nan 8.150 nan 0.000 0.443 53 L N -1.005 120.233 121.223 0.024 0.000 2.043 53 L HA -0.273 4.067 4.340 0.001 0.000 0.212 53 L C 2.894 179.781 176.870 0.028 0.000 1.075 53 L CA 1.877 56.736 54.840 0.030 0.000 0.752 53 L CB -0.544 41.535 42.059 0.032 0.000 0.891 53 L HN 0.381 nan 8.230 nan 0.000 0.432 54 R N -0.515 119.998 120.500 0.022 0.000 2.081 54 R HA -0.204 4.137 4.340 0.001 0.000 0.235 54 R C 2.331 178.645 176.300 0.022 0.000 1.131 54 R CA 1.482 57.593 56.100 0.020 0.000 0.960 54 R CB -0.357 29.952 30.300 0.015 0.000 0.856 54 R HN 0.449 nan 8.270 nan 0.000 0.436 55 Q N 0.755 120.569 119.800 0.023 0.000 2.124 55 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 55 Q C 1.889 177.907 176.000 0.031 0.000 0.977 55 Q CA 1.268 57.086 55.803 0.024 0.000 0.850 55 Q CB 0.153 28.905 28.738 0.022 0.000 0.901 55 Q HN 0.214 nan 8.270 nan 0.000 0.429 56 I N 1.204 121.795 120.570 0.035 0.000 2.142 56 I HA -0.218 3.953 4.170 0.001 0.000 0.240 56 I C 2.548 178.692 176.117 0.045 0.000 1.078 56 I CA 1.435 62.761 61.300 0.044 0.000 1.343 56 I CB -1.913 36.117 38.000 0.050 0.000 1.046 56 I HN 0.259 nan 8.210 nan 0.000 0.405 57 A N 0.499 123.344 122.820 0.041 0.000 1.908 57 A HA -0.222 4.098 4.320 0.001 0.000 0.218 57 A C 2.202 179.809 177.584 0.038 0.000 1.181 57 A CA 1.815 53.876 52.037 0.040 0.000 0.627 57 A CB -0.702 18.317 19.000 0.032 0.000 0.818 57 A HN 0.551 nan 8.150 nan 0.000 0.445 58 E N -1.009 119.211 120.200 0.032 0.000 2.371 58 E HA 0.015 4.365 4.350 0.001 0.000 0.194 58 E C 1.861 178.481 176.600 0.034 0.000 1.012 58 E CA 0.374 56.792 56.400 0.030 0.000 0.860 58 E CB -0.166 29.548 29.700 0.024 0.000 0.811 58 E HN 0.613 nan 8.360 nan 0.000 0.502 59 G N 0.728 109.551 108.800 0.038 0.000 2.650 59 G HA2 -0.103 3.857 3.960 0.001 0.000 0.214 59 G HA3 -0.103 3.857 3.960 0.001 0.000 0.214 59 G C 0.683 175.611 174.900 0.047 0.000 1.136 59 G CA 0.308 45.432 45.100 0.041 0.000 0.789 59 G HN 0.104 nan 8.290 nan 0.000 0.536 60 T N -0.377 114.208 114.554 0.051 0.000 2.859 60 T HA 0.524 4.874 4.350 0.001 0.000 0.281 60 T C -0.545 174.191 174.700 0.060 0.000 1.005 60 T CA -0.399 61.737 62.100 0.059 0.000 1.025 60 T CB 1.456 70.363 68.868 0.066 0.000 0.977 60 T HN 0.006 nan 8.240 nan 0.000 0.458 61 S N 4.658 120.397 115.700 0.066 0.000 2.669 61 S HA 0.309 4.779 4.470 0.001 0.000 0.315 61 S C 1.095 175.754 174.600 0.099 0.000 1.106 61 S CA -0.843 57.400 58.200 0.070 0.000 1.107 61 S CB 0.436 63.672 63.200 0.060 0.000 0.990 61 S HN 0.704 nan 8.310 nan 0.000 0.471 62 I N 5.718 126.355 120.570 0.111 0.000 2.335 62 I HA -0.102 4.068 4.170 0.001 0.000 0.251 62 I C 2.317 178.566 176.117 0.220 0.000 1.129 62 I CA 2.339 63.744 61.300 0.176 0.000 1.402 62 I CB -0.337 37.763 38.000 0.166 0.000 1.069 62 I HN 0.819 nan 8.210 nan 0.000 0.424 63 S N -0.888 114.889 115.700 0.128 0.000 2.425 63 S HA -0.074 4.396 4.470 0.001 0.000 0.225 63 S C 1.894 176.586 174.600 0.154 0.000 1.024 63 S CA 0.813 59.081 58.200 0.114 0.000 0.951 63 S CB -0.538 62.674 63.200 0.020 0.000 0.796 63 S HN 0.569 nan 8.310 nan 0.000 0.498 64 E N 0.830 121.100 120.200 0.117 0.000 2.107 64 E HA -0.000 4.350 4.350 0.001 0.000 0.191 64 E C 2.073 178.747 176.600 0.123 0.000 0.982 64 E CA 1.079 57.541 56.400 0.104 0.000 0.809 64 E CB -0.248 29.495 29.700 0.071 0.000 0.756 64 E HN 0.565 nan 8.360 nan 0.000 0.459 65 M N 0.018 119.701 119.600 0.138 0.000 2.080 65 M HA -0.204 4.276 4.480 0.001 0.000 0.260 65 M C 1.962 178.343 176.300 0.135 0.000 1.068 65 M CA 1.570 56.940 55.300 0.117 0.000 1.109 65 M CB -0.232 32.433 32.600 0.108 0.000 1.342 65 M HN 0.328 nan 8.290 nan 0.000 0.405 66 W N 1.131 122.443 121.300 0.020 0.000 2.318 66 W HA -0.299 4.362 4.660 0.001 0.000 0.313 66 W C 2.386 178.909 176.519 0.007 0.000 1.221 66 W CA 2.387 59.740 57.345 0.013 0.000 1.266 66 W CB -0.715 28.751 29.460 0.011 0.000 1.150 66 W HN 0.506 nan 8.180 nan 0.000 0.496 67 Q N -0.388 119.579 119.800 0.278 0.000 2.096 67 Q HA -0.138 4.203 4.340 0.001 0.000 0.197 67 Q C 1.614 177.665 176.000 0.086 0.000 0.964 67 Q CA 1.412 57.315 55.803 0.167 0.000 0.838 67 Q CB -0.252 28.566 28.738 0.132 0.000 0.906 67 Q HN 0.081 nan 8.270 nan 0.000 0.444 68 N N 0.085 118.838 118.700 0.087 0.000 2.415 68 N HA -0.012 4.729 4.740 0.001 0.000 0.174 68 N C 0.489 176.080 175.510 0.136 0.000 1.048 68 N CA 0.832 53.932 53.050 0.083 0.000 0.895 68 N CB 0.401 38.928 38.487 0.067 0.000 1.036 68 N HN 0.285 nan 8.380 nan 0.000 0.449 69 D N -0.062 120.398 120.400 0.100 0.000 2.525 69 D HA 0.045 4.686 4.640 0.001 0.000 0.248 69 D C 1.868 178.221 176.300 0.088 0.000 1.000 69 D CA -0.024 54.067 54.000 0.153 0.000 0.923 69 D CB 0.187 41.015 40.800 0.046 0.000 1.101 69 D HN 0.010 nan 8.370 nan 0.000 0.493 70 L N 1.397 122.572 121.223 -0.079 0.000 2.034 70 L HA -0.029 4.311 4.340 0.001 0.000 0.203 70 L C 2.237 178.963 176.870 -0.238 0.000 1.074 70 L CA 1.776 56.478 54.840 -0.230 0.000 0.748 70 L CB -0.668 41.083 42.059 -0.514 0.000 0.905 70 L HN -0.113 nan 8.230 nan 0.000 0.439 71 Q N -0.273 119.408 119.800 -0.199 0.000 2.077 71 Q HA -0.196 4.145 4.340 0.001 0.000 0.206 71 Q C -0.395 175.492 176.000 -0.189 0.000 0.989 71 Q CA 2.432 58.145 55.803 -0.150 0.000 0.853 71 Q CB -1.219 27.499 28.738 -0.034 0.000 0.907 71 Q HN 0.458 nan 8.270 nan 0.000 0.418 72 P HA -0.144 nan 4.420 nan 0.000 0.223 72 P C 0.664 177.734 177.300 -0.383 0.000 1.144 72 P CA 1.103 63.959 63.100 -0.407 0.000 0.783 72 P CB 0.038 31.252 31.700 -0.811 0.000 0.771 73 L N -1.836 119.196 121.223 -0.318 0.000 2.509 73 L HA 0.050 4.390 4.340 0.001 0.000 0.222 73 L C 1.097 177.893 176.870 -0.123 0.000 1.123 73 L CA 0.159 54.896 54.840 -0.172 0.000 0.856 73 L CB -0.334 41.667 42.059 -0.098 0.000 0.985 73 L HN -0.057 nan 8.230 nan 0.000 0.456 74 L N 2.849 123.987 121.223 -0.142 0.000 2.533 74 L HA 0.246 4.586 4.340 0.001 0.000 0.239 74 L C -0.110 176.707 176.870 -0.088 0.000 1.376 74 L CA 0.054 54.822 54.840 -0.120 0.000 1.240 74 L CB -0.670 41.315 42.059 -0.124 0.000 1.487 74 L HN 0.202 nan 8.230 nan 0.000 0.419 75 I N -3.425 117.106 120.570 -0.065 0.000 2.969 75 I HA 0.448 4.618 4.170 0.001 0.000 0.307 75 I C -0.269 175.856 176.117 0.013 0.000 1.149 75 I CA -1.082 60.200 61.300 -0.031 0.000 1.008 75 I CB 1.995 39.974 38.000 -0.036 0.000 1.232 75 I HN 0.012 nan 8.210 nan 0.000 0.435 76 E N 3.715 123.951 120.200 0.060 0.000 2.351 76 E HA 0.139 4.490 4.350 0.001 0.000 0.266 76 E C -0.276 176.369 176.600 0.075 0.000 1.031 76 E CA -0.220 56.272 56.400 0.152 0.000 0.911 76 E CB 0.509 30.352 29.700 0.239 0.000 0.986 76 E HN 0.727 nan 8.360 nan 0.000 0.446 77 R N 4.024 124.581 120.500 0.095 0.000 2.579 77 R HA 0.099 4.440 4.340 0.001 0.000 0.386 77 R C -0.915 175.386 176.300 0.002 0.000 1.065 77 R CA -0.677 55.419 56.100 -0.006 0.000 1.143 77 R CB -0.527 29.806 30.300 0.054 0.000 1.357 77 R HN 0.425 nan 8.270 nan 0.000 0.644 78 Y N -0.361 119.996 120.300 0.097 0.000 2.426 78 Y HA 0.515 5.065 4.550 0.000 0.000 0.344 78 Y C -2.294 173.593 175.900 -0.022 0.000 1.256 78 Y CA -2.747 55.370 58.100 0.028 0.000 1.451 78 Y CB -0.182 38.340 38.460 0.104 0.000 1.342 78 Y HN -0.024 nan 8.280 nan 0.000 0.600 79 P HA 0.116 nan 4.420 nan 0.000 0.264 79 P C 0.684 177.940 177.300 -0.073 0.000 1.193 79 P CA 2.029 65.087 63.100 -0.070 0.000 0.763 79 P CB 0.786 32.360 31.700 -0.209 0.000 0.810 80 G N 1.865 110.549 108.800 -0.193 0.000 2.199 80 G HA2 -0.241 3.719 3.960 0.001 0.000 0.254 80 G HA3 -0.241 3.719 3.960 0.001 0.000 0.254 80 G C 0.412 175.199 174.900 -0.188 0.000 0.982 80 G CA 0.318 45.309 45.100 -0.182 0.000 0.632 80 G HN 0.769 nan 8.290 nan 0.000 0.529 81 S N 0.126 115.616 115.700 -0.350 0.000 2.652 81 S HA 0.672 5.143 4.470 0.001 0.000 0.270 81 S C -0.903 173.574 174.600 -0.205 0.000 1.243 81 S CA -0.558 57.368 58.200 -0.455 0.000 0.999 81 S CB 2.211 64.765 63.200 -1.077 0.000 0.973 81 S HN -0.028 nan 8.310 nan 0.000 0.544 82 P HA 0.081 nan 4.420 nan 0.000 0.218 82 P C 1.615 178.921 177.300 0.009 0.000 1.149 82 P CA 1.284 64.368 63.100 -0.026 0.000 0.817 82 P CB -0.403 31.287 31.700 -0.016 0.000 0.785 83 G N -0.654 108.114 108.800 -0.054 0.000 2.443 83 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 83 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 83 G C 1.796 176.706 174.900 0.017 0.000 1.131 83 G CA 0.898 45.986 45.100 -0.020 0.000 0.775 83 G HN 0.299 nan 8.290 nan 0.000 0.547 84 S N -0.588 115.109 115.700 -0.006 0.000 2.356 84 S HA -0.182 4.288 4.470 0.001 0.000 0.223 84 S C 2.110 176.829 174.600 0.199 0.000 1.032 84 S CA 1.471 59.733 58.200 0.103 0.000 1.005 84 S CB -0.466 62.738 63.200 0.008 0.000 0.867 84 S HN 0.486 nan 8.310 nan 0.000 0.449 85 Y N 1.958 122.265 120.300 0.012 0.000 2.224 85 Y HA 0.044 4.595 4.550 0.001 0.000 0.289 85 Y C 2.406 178.301 175.900 -0.008 0.000 1.146 85 Y CA 1.183 59.286 58.100 0.004 0.000 1.182 85 Y CB -0.868 37.576 38.460 -0.027 0.000 0.983 85 Y HN 0.332 nan 8.280 nan 0.000 0.524 86 A N 0.361 123.186 122.820 0.010 0.000 1.902 86 A HA -0.118 4.202 4.320 0.001 0.000 0.217 86 A C 2.411 179.933 177.584 -0.103 0.000 1.181 86 A CA 1.869 53.861 52.037 -0.075 0.000 0.623 86 A CB -1.445 17.546 19.000 -0.015 0.000 0.818 86 A HN 0.578 nan 8.150 nan 0.000 0.443 87 A N -0.368 122.430 122.820 -0.037 0.000 1.898 87 A HA -0.128 4.192 4.320 0.001 0.000 0.216 87 A C 2.236 179.707 177.584 -0.188 0.000 1.181 87 A CA 1.716 53.739 52.037 -0.025 0.000 0.620 87 A CB -0.457 18.622 19.000 0.133 0.000 0.819 87 A HN 0.561 nan 8.150 nan 0.000 0.442 88 R N -0.365 119.982 120.500 -0.254 0.000 2.066 88 R HA -0.156 4.184 4.340 0.001 0.000 0.232 88 R C 2.349 178.396 176.300 -0.422 0.000 1.131 88 R CA 1.772 57.596 56.100 -0.460 0.000 0.955 88 R CB -0.334 29.786 30.300 -0.300 0.000 0.851 88 R HN 0.674 nan 8.270 nan 0.000 0.432 89 Q N -1.004 118.541 119.800 -0.425 0.000 2.096 89 Q HA -0.256 4.084 4.340 0.001 0.000 0.204 89 Q C 2.028 177.881 176.000 -0.246 0.000 0.982 89 Q CA 1.923 57.504 55.803 -0.370 0.000 0.850 89 Q CB -0.316 28.177 28.738 -0.407 0.000 0.901 89 Q HN 0.540 nan 8.270 nan 0.000 0.422 90 H N 0.792 119.689 119.070 -0.289 0.000 2.319 90 H HA -0.110 4.446 4.556 0.001 0.000 0.299 90 H C 1.785 176.931 175.328 -0.304 0.000 1.092 90 H CA 1.858 57.758 56.048 -0.247 0.000 1.302 90 H CB -0.211 29.424 29.762 -0.212 0.000 1.373 90 H HN 0.154 nan 8.280 nan 0.000 0.497 91 I N -0.268 119.983 120.570 -0.531 0.000 2.179 91 I HA -0.292 3.879 4.170 0.001 0.000 0.242 91 I C 2.500 178.247 176.117 -0.616 0.000 1.088 91 I CA 1.546 62.390 61.300 -0.760 0.000 1.357 91 I CB -0.229 37.151 38.000 -1.032 0.000 1.051 91 I HN 0.349 nan 8.210 nan 0.000 0.409 92 M N -0.371 118.941 119.600 -0.480 0.000 2.086 92 M HA -0.269 4.212 4.480 0.001 0.000 0.261 92 M C 2.341 178.473 176.300 -0.279 0.000 1.067 92 M CA 1.925 57.021 55.300 -0.341 0.000 1.116 92 M CB -0.456 31.986 32.600 -0.263 0.000 1.348 92 M HN 0.219 nan 8.290 nan 0.000 0.407 93 Q N -0.408 119.230 119.800 -0.271 0.000 2.119 93 Q HA -0.086 4.255 4.340 0.001 0.000 0.201 93 Q C 2.142 178.010 176.000 -0.220 0.000 0.972 93 Q CA 0.910 56.594 55.803 -0.199 0.000 0.847 93 Q CB -0.055 28.594 28.738 -0.148 0.000 0.903 93 Q HN 0.368 nan 8.270 nan 0.000 0.433 94 R N 0.258 120.556 120.500 -0.338 0.000 2.148 94 R HA -0.039 4.302 4.340 0.001 0.000 0.227 94 R C 1.997 178.141 176.300 -0.259 0.000 1.103 94 R CA 0.983 56.897 56.100 -0.310 0.000 0.983 94 R CB -0.272 29.765 30.300 -0.439 0.000 0.874 94 R HN 0.364 nan 8.270 nan 0.000 0.451 95 I N 0.571 120.955 120.570 -0.310 0.000 2.400 95 I HA -0.183 3.987 4.170 0.001 0.000 0.248 95 I C 2.218 178.247 176.117 -0.147 0.000 1.109 95 I CA 0.854 61.959 61.300 -0.324 0.000 1.425 95 I CB -0.170 37.550 38.000 -0.467 0.000 1.094 95 I HN 0.080 nan 8.210 nan 0.000 0.425 96 Q N 0.693 120.424 119.800 -0.115 0.000 2.291 96 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 96 Q C 2.053 178.047 176.000 -0.010 0.000 0.976 96 Q CA 1.199 56.980 55.803 -0.036 0.000 0.875 96 Q CB -0.133 28.573 28.738 -0.053 0.000 0.927 96 Q HN 0.525 nan 8.270 nan 0.000 0.450 97 R N -0.273 120.207 120.500 -0.034 0.000 2.275 97 R HA 0.060 4.400 4.340 0.001 0.000 0.199 97 R C 0.274 176.587 176.300 0.020 0.000 0.989 97 R CA 0.054 56.147 56.100 -0.012 0.000 1.016 97 R CB -0.164 30.117 30.300 -0.031 0.000 0.918 97 R HN 0.076 nan 8.270 nan 0.000 0.473 98 L N 1.322 122.575 121.223 0.050 0.000 2.466 98 L HA 0.120 4.460 4.340 0.001 0.000 0.257 98 L C 1.541 178.481 176.870 0.116 0.000 1.189 98 L CA -0.367 54.533 54.840 0.101 0.000 0.813 98 L CB 0.788 42.953 42.059 0.176 0.000 1.118 98 L HN 0.123 nan 8.230 nan 0.000 0.471 99 Q N 0.962 120.822 119.800 0.100 0.000 2.137 99 Q HA 0.046 4.386 4.340 0.001 0.000 0.198 99 Q C 0.691 176.726 176.000 0.060 0.000 0.960 99 Q CA 0.599 56.442 55.803 0.067 0.000 0.847 99 Q CB 0.114 28.877 28.738 0.043 0.000 0.915 99 Q HN 0.788 nan 8.270 nan 0.000 0.448 100 A N 1.652 124.516 122.820 0.074 0.000 2.492 100 A HA -0.079 4.242 4.320 0.001 0.000 0.236 100 A C 0.055 177.592 177.584 -0.077 0.000 1.078 100 A CA 0.084 52.086 52.037 -0.059 0.000 0.773 100 A CB 0.129 19.022 19.000 -0.178 0.000 1.023 100 A HN 0.130 nan 8.150 nan 0.000 0.504 101 D N 0.973 121.255 120.400 -0.198 0.000 2.994 101 D HA 0.193 4.833 4.640 0.001 0.000 0.240 101 D C -0.701 175.531 176.300 -0.114 0.000 1.195 101 D CA -0.235 53.700 54.000 -0.109 0.000 0.957 101 D CB -0.569 40.170 40.800 -0.102 0.000 1.105 101 D HN 0.404 nan 8.370 nan 0.000 0.477 102 W N 0.693 121.990 121.300 -0.005 0.000 2.210 102 W HA 0.218 4.878 4.660 0.000 0.000 0.330 102 W C 0.199 176.711 176.519 -0.012 0.000 1.334 102 W CA -0.640 56.700 57.345 -0.008 0.000 1.227 102 W CB 0.746 30.199 29.460 -0.012 0.000 1.178 102 W HN -0.134 nan 8.180 nan 0.000 0.560 103 V N 5.910 125.966 119.914 0.237 0.000 2.370 103 V HA 0.329 4.449 4.120 0.001 0.000 0.283 103 V C -0.017 176.156 176.094 0.131 0.000 1.023 103 V CA -1.004 61.377 62.300 0.135 0.000 0.857 103 V CB 0.789 32.657 31.823 0.074 0.000 0.985 103 V HN 0.325 nan 8.190 nan 0.000 0.443 104 L N 4.703 125.977 121.223 0.085 0.000 2.289 104 L HA 0.600 4.940 4.340 0.001 0.000 0.285 104 L C 0.150 177.041 176.870 0.036 0.000 1.049 104 L CA -0.009 54.859 54.840 0.045 0.000 0.804 104 L CB 1.443 43.500 42.059 -0.004 0.000 1.195 104 L HN 0.704 nan 8.230 nan 0.000 0.428 105 E N 3.986 124.209 120.200 0.037 0.000 2.234 105 E HA 0.387 4.737 4.350 0.001 0.000 0.266 105 E C -1.363 175.271 176.600 0.058 0.000 0.877 105 E CA -0.825 55.604 56.400 0.047 0.000 0.758 105 E CB 1.658 31.389 29.700 0.052 0.000 1.170 105 E HN 0.327 nan 8.360 nan 0.000 0.415 106 I N 3.906 124.516 120.570 0.067 0.000 2.304 106 I HA 0.161 4.331 4.170 0.001 0.000 0.291 106 I C -0.208 175.996 176.117 0.146 0.000 1.018 106 I CA -0.662 60.695 61.300 0.095 0.000 1.260 106 I CB 0.742 38.785 38.000 0.072 0.000 1.390 106 I HN 0.583 nan 8.210 nan 0.000 0.475 107 D N 5.449 125.976 120.400 0.211 0.000 2.485 107 D HA 0.221 4.861 4.640 0.001 0.000 0.221 107 D C -0.544 175.979 176.300 0.371 0.000 1.112 107 D CA -0.067 54.108 54.000 0.292 0.000 0.911 107 D CB 0.632 41.629 40.800 0.329 0.000 1.019 107 D HN 0.379 nan 8.370 nan 0.000 0.516 108 T N 4.414 119.130 114.554 0.270 0.000 2.767 108 T HA 0.556 4.907 4.350 0.001 0.000 0.284 108 T C -0.445 174.367 174.700 0.186 0.000 0.973 108 T CA -0.469 61.736 62.100 0.176 0.000 0.996 108 T CB 0.193 69.121 68.868 0.099 0.000 0.927 108 T HN 0.338 nan 8.240 nan 0.000 0.456 109 F N 1.809 121.729 119.950 -0.050 0.000 2.685 109 F HA 0.855 5.382 4.527 0.000 0.000 0.315 109 F C -1.989 173.824 175.800 0.022 0.000 1.126 109 F CA -1.852 56.072 58.000 -0.127 0.000 0.950 109 F CB 0.919 39.548 39.000 -0.618 0.000 1.360 109 F HN 0.322 nan 8.300 nan 0.000 0.469 110 L N 1.805 123.083 121.223 0.092 0.000 2.322 110 L HA 0.805 5.145 4.340 0.001 0.000 0.281 110 L C -0.797 176.202 176.870 0.215 0.000 1.014 110 L CA 0.071 54.947 54.840 0.061 0.000 0.815 110 L CB 1.738 43.791 42.059 -0.009 0.000 1.247 110 L HN 0.827 nan 8.230 nan 0.000 0.421 111 S N 1.980 117.840 115.700 0.266 0.000 2.595 111 S HA 0.502 4.972 4.470 0.001 0.000 0.281 111 S C -1.232 173.546 174.600 0.296 0.000 1.117 111 S CA -0.658 57.717 58.200 0.291 0.000 0.873 111 S CB 1.757 65.210 63.200 0.423 0.000 1.108 111 S HN 0.571 nan 8.310 nan 0.000 0.477 112 Q N 1.789 121.760 119.800 0.286 0.000 2.352 112 Q HA 0.516 4.856 4.340 0.001 0.000 0.260 112 Q C -0.055 176.144 176.000 0.332 0.000 0.976 112 Q CA 0.169 56.194 55.803 0.369 0.000 0.881 112 Q CB 0.460 29.382 28.738 0.307 0.000 1.235 112 Q HN 0.821 nan 8.270 nan 0.000 0.419 113 T N 0.069 114.737 114.554 0.190 0.000 2.838 113 T HA 0.555 4.906 4.350 0.001 0.000 0.292 113 T C -2.160 172.501 174.700 -0.064 0.000 1.113 113 T CA -1.754 60.420 62.100 0.123 0.000 1.008 113 T CB 1.210 69.989 68.868 -0.149 0.000 1.259 113 T HN 0.441 nan 8.240 nan 0.000 0.520 114 P HA 0.064 nan 4.420 nan 0.000 0.228 114 P C -0.008 176.992 177.300 -0.499 0.000 1.151 114 P CA 0.727 63.599 63.100 -0.380 0.000 0.770 114 P CB -0.203 31.197 31.700 -0.501 0.000 0.786 115 Y N -1.224 118.965 120.300 -0.185 0.000 2.555 115 Y HA 0.495 5.045 4.550 0.000 0.000 0.259 115 Y C 1.623 177.384 175.900 -0.231 0.000 1.179 115 Y CA -0.098 57.858 58.100 -0.240 0.000 1.230 115 Y CB -0.222 38.004 38.460 -0.389 0.000 1.146 115 Y HN -0.074 nan 8.280 nan 0.000 0.526 116 G N -0.765 107.979 108.800 -0.093 0.000 2.549 116 G HA2 -0.189 3.772 3.960 0.001 0.000 0.404 116 G HA3 -0.189 3.772 3.960 0.001 0.000 0.404 116 G C -1.342 173.539 174.900 -0.031 0.000 1.292 116 G CA -1.316 43.696 45.100 -0.148 0.000 0.935 116 G HN -0.103 nan 8.290 nan 0.000 0.512 117 Y N 1.438 121.701 120.300 -0.060 0.000 2.425 117 Y HA 0.648 5.198 4.550 0.000 0.000 0.331 117 Y C 1.491 177.322 175.900 -0.115 0.000 1.157 117 Y CA -0.403 57.672 58.100 -0.043 0.000 1.372 117 Y CB 0.732 39.180 38.460 -0.019 0.000 1.253 117 Y HN 0.474 nan 8.280 nan 0.000 0.536 118 R N 0.889 121.404 120.500 0.026 0.000 2.771 118 R HA 0.421 4.761 4.340 0.001 0.000 0.274 118 R C -0.724 175.414 176.300 -0.270 0.000 0.987 118 R CA -1.005 54.955 56.100 -0.234 0.000 0.908 118 R CB 2.431 32.409 30.300 -0.537 0.000 1.213 118 R HN 0.598 nan 8.270 nan 0.000 0.468 119 S N 1.308 116.775 115.700 -0.388 0.000 2.554 119 S HA 0.695 5.166 4.470 0.001 0.000 0.278 119 S C -1.010 173.198 174.600 -0.654 0.000 1.242 119 S CA -0.308 57.672 58.200 -0.367 0.000 1.051 119 S CB 0.282 63.345 63.200 -0.228 0.000 0.986 119 S HN 0.333 nan 8.310 nan 0.000 0.502 120 F N 1.487 121.076 119.950 -0.602 0.000 2.576 120 F HA 0.511 5.038 4.527 0.000 0.000 0.313 120 F C 0.151 175.703 175.800 -0.412 0.000 1.078 120 F CA -0.701 56.945 58.000 -0.591 0.000 0.921 120 F CB 2.517 40.895 39.000 -1.036 0.000 1.232 120 F HN 0.398 nan 8.300 nan 0.000 0.459 121 S N 2.241 118.038 115.700 0.162 0.000 2.789 121 S HA 0.336 4.806 4.470 0.001 0.000 0.286 121 S C -0.936 173.944 174.600 0.466 0.000 1.153 121 S CA -0.941 57.423 58.200 0.274 0.000 1.084 121 S CB 0.643 63.974 63.200 0.219 0.000 1.036 121 S HN 0.438 nan 8.310 nan 0.000 0.484 122 N N 2.302 121.313 118.700 0.519 0.000 2.508 122 N HA 0.368 5.108 4.740 0.001 0.000 0.264 122 N C -0.487 175.206 175.510 0.305 0.000 1.216 122 N CA 0.063 53.409 53.050 0.495 0.000 0.943 122 N CB 0.698 39.469 38.487 0.474 0.000 1.113 122 N HN 0.514 nan 8.380 nan 0.000 0.447 123 I N 2.214 122.925 120.570 0.235 0.000 2.378 123 I HA 0.380 4.551 4.170 0.001 0.000 0.291 123 I C -0.348 175.847 176.117 0.130 0.000 0.992 123 I CA -0.631 60.728 61.300 0.098 0.000 1.154 123 I CB 1.038 38.976 38.000 -0.102 0.000 1.315 123 I HN 0.214 nan 8.210 nan 0.000 0.448 124 I N 4.922 125.536 120.570 0.073 0.000 2.466 124 I HA 0.315 4.485 4.170 0.001 0.000 0.289 124 I C -0.163 175.982 176.117 0.047 0.000 1.026 124 I CA -0.116 61.201 61.300 0.029 0.000 1.078 124 I CB 2.073 40.074 38.000 0.002 0.000 1.249 124 I HN 0.409 nan 8.210 nan 0.000 0.429 125 S N 3.773 119.509 115.700 0.062 0.000 2.596 125 S HA 0.718 5.188 4.470 0.001 0.000 0.318 125 S C -0.753 174.053 174.600 0.343 0.000 1.097 125 S CA -0.290 57.994 58.200 0.139 0.000 1.080 125 S CB 0.701 63.868 63.200 -0.056 0.000 0.991 125 S HN 0.605 nan 8.310 nan 0.000 0.471 126 T N 5.580 120.349 114.554 0.359 0.000 2.848 126 T HA 0.450 4.801 4.350 0.001 0.000 0.285 126 T C -0.520 174.237 174.700 0.094 0.000 0.995 126 T CA -0.522 61.690 62.100 0.188 0.000 0.970 126 T CB 0.921 69.750 68.868 -0.066 0.000 0.976 126 T HN 0.532 nan 8.240 nan 0.000 0.441 127 L N 3.356 124.489 121.223 -0.150 0.000 2.326 127 L HA 0.369 4.710 4.340 0.001 0.000 0.278 127 L C 0.211 177.076 176.870 -0.010 0.000 1.092 127 L CA -0.606 54.052 54.840 -0.304 0.000 0.810 127 L CB 0.111 41.833 42.059 -0.562 0.000 1.153 127 L HN 0.812 nan 8.230 nan 0.000 0.439 128 N N 1.986 120.668 118.700 -0.030 0.000 2.648 128 N HA -0.146 4.594 4.740 0.001 0.000 0.265 128 N C -2.214 173.407 175.510 0.184 0.000 1.100 128 N CA 0.103 53.173 53.050 0.034 0.000 0.715 128 N CB -0.679 37.783 38.487 -0.042 0.000 0.881 128 N HN 0.481 nan 8.380 nan 0.000 0.548 129 P HA -0.185 nan 4.420 nan 0.000 0.220 129 P C 1.305 178.740 177.300 0.225 0.000 1.148 129 P CA 1.553 64.719 63.100 0.110 0.000 0.803 129 P CB 0.046 31.774 31.700 0.046 0.000 0.782 130 T N -4.017 110.620 114.554 0.139 0.000 3.107 130 T HA 0.391 4.742 4.350 0.001 0.000 0.249 130 T C 0.943 175.630 174.700 -0.021 0.000 1.096 130 T CA -0.160 61.986 62.100 0.077 0.000 1.012 130 T CB -0.699 68.156 68.868 -0.022 0.000 0.977 130 T HN 0.060 nan 8.240 nan 0.000 0.527 131 A N 1.920 124.754 122.820 0.023 0.000 2.540 131 A HA 0.247 4.567 4.320 0.001 0.000 0.239 131 A C 1.481 179.020 177.584 -0.075 0.000 1.061 131 A CA -0.232 51.728 52.037 -0.128 0.000 0.758 131 A CB 0.274 19.115 19.000 -0.265 0.000 0.991 131 A HN 0.444 nan 8.150 nan 0.000 0.502 132 K N 1.449 121.653 120.400 -0.326 0.000 2.026 132 K HA -0.106 4.214 4.320 0.001 0.000 0.208 132 K C 0.415 176.859 176.600 -0.260 0.000 1.048 132 K CA 1.217 57.142 56.287 -0.604 0.000 0.929 132 K CB -0.047 31.790 32.500 -1.105 0.000 0.713 132 K HN 0.704 nan 8.250 nan 0.000 0.439 133 R N 0.410 120.788 120.500 -0.204 0.000 2.637 133 R HA 0.343 4.684 4.340 0.001 0.000 0.291 133 R C -0.993 175.132 176.300 -0.292 0.000 0.963 133 R CA -0.540 55.527 56.100 -0.055 0.000 0.901 133 R CB 1.600 31.897 30.300 -0.005 0.000 1.160 133 R HN 0.119 nan 8.270 nan 0.000 0.457 134 H N 0.653 119.708 119.070 -0.025 0.000 2.679 134 H HA 0.254 4.810 4.556 0.001 0.000 0.360 134 H C -1.096 174.156 175.328 -0.126 0.000 1.105 134 H CA -0.879 55.124 56.048 -0.075 0.000 1.196 134 H CB 1.635 31.347 29.762 -0.083 0.000 1.636 134 H HN 0.213 nan 8.280 nan 0.000 0.531 135 L N 3.415 124.583 121.223 -0.092 0.000 2.367 135 L HA 0.372 4.712 4.340 0.001 0.000 0.275 135 L C -0.994 175.788 176.870 -0.147 0.000 1.129 135 L CA -0.041 54.629 54.840 -0.283 0.000 0.839 135 L CB 0.396 42.187 42.059 -0.447 0.000 1.133 135 L HN 0.460 nan 8.230 nan 0.000 0.453 136 V N 6.677 126.477 119.914 -0.191 0.000 2.444 136 V HA 0.452 4.572 4.120 0.001 0.000 0.294 136 V C -0.093 175.881 176.094 -0.199 0.000 1.022 136 V CA -0.636 61.559 62.300 -0.174 0.000 0.850 136 V CB 1.474 33.174 31.823 -0.206 0.000 0.992 136 V HN 0.623 nan 8.190 nan 0.000 0.426 137 L N 4.151 125.256 121.223 -0.197 0.000 2.334 137 L HA 0.987 5.327 4.340 0.001 0.000 0.276 137 L C 0.117 176.804 176.870 -0.304 0.000 1.014 137 L CA -0.463 54.249 54.840 -0.213 0.000 0.815 137 L CB 1.843 43.791 42.059 -0.184 0.000 1.268 137 L HN 0.771 nan 8.230 nan 0.000 0.428 138 A N 1.718 124.383 122.820 -0.258 0.000 2.594 138 A HA 0.901 5.221 4.320 0.001 0.000 0.291 138 A C -0.872 176.631 177.584 -0.134 0.000 1.105 138 A CA -0.512 51.342 52.037 -0.305 0.000 0.694 138 A CB 1.780 20.660 19.000 -0.199 0.000 1.291 138 A HN 0.961 nan 8.150 nan 0.000 0.410 139 C N -0.916 118.332 119.300 -0.087 0.000 3.314 139 C HA 0.908 5.368 4.460 0.001 0.000 0.344 139 C C -0.609 174.596 174.990 0.358 0.000 1.461 139 C CA -0.602 58.502 59.018 0.144 0.000 1.249 139 C CB 0.542 28.306 27.740 0.041 0.000 1.632 139 C HN 1.564 nan 8.230 nan 0.000 0.452 140 H N -0.823 118.455 119.070 0.347 0.000 2.463 140 H HA 0.638 5.194 4.556 0.001 0.000 0.332 140 H C -0.170 175.381 175.328 0.370 0.000 1.127 140 H CA -0.262 56.027 56.048 0.402 0.000 1.238 140 H CB 0.806 30.770 29.762 0.336 0.000 1.478 140 H HN 0.894 nan 8.280 nan 0.000 0.499 141 Y N 0.905 121.392 120.300 0.311 0.000 2.467 141 Y HA 0.197 4.748 4.550 0.001 0.000 0.250 141 Y C -0.408 175.615 175.900 0.204 0.000 1.155 141 Y CA -0.850 57.356 58.100 0.177 0.000 1.249 141 Y CB 0.036 38.594 38.460 0.164 0.000 1.146 141 Y HN 0.672 nan 8.280 nan 0.000 0.524 142 D N 1.913 122.269 120.400 -0.073 0.000 2.339 142 D HA 0.195 4.835 4.640 0.001 0.000 0.245 142 D C -0.147 176.297 176.300 0.241 0.000 1.115 142 D CA 0.069 54.063 54.000 -0.010 0.000 0.917 142 D CB 1.840 42.644 40.800 0.008 0.000 1.192 142 D HN 0.314 nan 8.370 nan 0.000 0.428 143 S N -0.127 115.703 115.700 0.217 0.000 2.593 143 S HA 0.342 4.813 4.470 0.001 0.000 0.297 143 S C -0.053 174.736 174.600 0.316 0.000 1.112 143 S CA -1.139 57.266 58.200 0.342 0.000 1.043 143 S CB 1.930 65.312 63.200 0.304 0.000 1.054 143 S HN 0.571 nan 8.310 nan 0.000 0.516 144 K N 1.336 121.919 120.400 0.306 0.000 2.451 144 K HA 0.032 4.352 4.320 0.001 0.000 0.280 144 K C -0.750 175.749 176.600 -0.169 0.000 1.020 144 K CA -0.367 55.820 56.287 -0.167 0.000 1.008 144 K CB 0.083 32.148 32.500 -0.725 0.000 0.917 144 K HN 0.741 nan 8.250 nan 0.000 0.478 145 Y N 5.075 125.123 120.300 -0.420 0.000 2.650 145 Y HA 0.108 4.659 4.550 0.001 0.000 0.331 145 Y C -1.191 174.417 175.900 -0.485 0.000 1.165 145 Y CA 0.094 57.945 58.100 -0.415 0.000 1.473 145 Y CB 0.205 38.378 38.460 -0.477 0.000 1.224 145 Y HN 0.437 nan 8.280 nan 0.000 0.533 146 F N 3.190 122.773 119.950 -0.611 0.000 2.613 146 F HA 0.329 4.857 4.527 0.001 0.000 0.310 146 F C 0.017 175.482 175.800 -0.558 0.000 1.085 146 F CA -0.950 56.732 58.000 -0.529 0.000 0.945 146 F CB 1.693 40.528 39.000 -0.275 0.000 1.298 146 F HN 0.491 nan 8.300 nan 0.000 0.455 147 S N -0.265 115.318 115.700 -0.195 0.000 2.596 147 S HA 0.165 4.635 4.470 0.001 0.000 0.260 147 S C -0.234 174.390 174.600 0.039 0.000 1.336 147 S CA -0.401 57.682 58.200 -0.194 0.000 0.993 147 S CB 0.070 63.216 63.200 -0.091 0.000 0.923 147 S HN 0.705 nan 8.310 nan 0.000 0.567 148 H N 0.305 119.419 119.070 0.073 0.000 2.998 148 H HA 0.159 4.715 4.556 0.001 0.000 0.241 148 H C -0.673 174.725 175.328 0.116 0.000 1.852 148 H CA -0.578 55.531 56.048 0.102 0.000 1.419 148 H CB -0.240 29.564 29.762 0.069 0.000 1.793 148 H HN 0.656 nan 8.280 nan 0.000 0.553 149 W N 3.512 124.848 121.300 0.060 0.000 2.347 149 W HA -0.108 4.553 4.660 0.001 0.000 0.333 149 W C 0.210 176.736 176.519 0.011 0.000 1.383 149 W CA 0.049 57.395 57.345 0.001 0.000 1.283 149 W CB -0.004 29.413 29.460 -0.073 0.000 1.253 149 W HN 0.560 nan 8.180 nan 0.000 0.563 150 N N 4.250 122.584 118.700 -0.610 0.000 2.741 150 N HA -0.323 4.418 4.740 0.001 0.000 0.250 150 N C -0.126 175.237 175.510 -0.245 0.000 1.115 150 N CA 1.638 54.319 53.050 -0.616 0.000 0.724 150 N CB -1.709 36.180 38.487 -0.995 0.000 1.090 150 N HN 0.696 nan 8.380 nan 0.000 0.558 151 N N -2.235 116.405 118.700 -0.101 0.000 2.741 151 N HA -0.242 4.499 4.740 0.001 0.000 0.250 151 N C -0.347 175.146 175.510 -0.029 0.000 1.115 151 N CA 1.294 54.327 53.050 -0.029 0.000 0.724 151 N CB -0.878 37.577 38.487 -0.053 0.000 1.090 151 N HN 0.600 nan 8.380 nan 0.000 0.558 152 R N -0.196 120.319 120.500 0.024 0.000 2.758 152 R HA 0.713 5.054 4.340 0.001 0.000 0.265 152 R C -0.042 176.295 176.300 0.063 0.000 1.016 152 R CA -0.743 55.381 56.100 0.041 0.000 1.040 152 R CB 1.622 31.990 30.300 0.113 0.000 1.152 152 R HN -0.124 nan 8.270 nan 0.000 0.503 153 V N 2.194 122.126 119.914 0.029 0.000 2.495 153 V HA 0.264 4.384 4.120 0.001 0.000 0.298 153 V C -0.756 175.447 176.094 0.181 0.000 1.031 153 V CA -0.748 61.600 62.300 0.081 0.000 0.871 153 V CB 1.517 33.300 31.823 -0.065 0.000 0.988 153 V HN 0.533 nan 8.190 nan 0.000 0.432 154 F N 5.674 125.716 119.950 0.155 0.000 2.467 154 F HA 0.406 4.933 4.527 0.001 0.000 0.362 154 F C 0.912 176.799 175.800 0.144 0.000 1.090 154 F CA 0.073 58.155 58.000 0.138 0.000 1.202 154 F CB 1.355 40.507 39.000 0.252 0.000 1.113 154 F HN 0.333 nan 8.300 nan 0.000 0.541 155 V N 2.992 122.536 119.914 -0.616 0.000 3.432 155 V HA 0.398 4.518 4.120 0.001 0.000 0.298 155 V C 0.919 176.671 176.094 -0.569 0.000 1.464 155 V CA 0.142 62.204 62.300 -0.397 0.000 1.046 155 V CB -0.258 31.446 31.823 -0.199 0.000 0.887 155 V HN 1.304 nan 8.190 nan 0.000 0.441 156 G N 1.354 109.416 108.800 -1.229 0.000 2.372 156 G HA2 -0.133 3.827 3.960 0.001 0.000 0.290 156 G HA3 -0.133 3.827 3.960 0.001 0.000 0.290 156 G C 0.959 175.705 174.900 -0.257 0.000 0.965 156 G CA 0.703 45.417 45.100 -0.642 0.000 1.263 156 G HN 1.419 nan 8.290 nan 0.000 0.498 157 A N 0.568 123.244 122.820 -0.241 0.000 1.877 157 A HA 0.057 4.377 4.320 0.001 0.000 0.216 157 A C 2.668 180.196 177.584 -0.093 0.000 1.186 157 A CA 2.686 54.631 52.037 -0.153 0.000 0.620 157 A CB -0.663 18.264 19.000 -0.121 0.000 0.822 157 A HN 1.672 nan 8.150 nan 0.000 0.443 158 T N -3.381 111.156 114.554 -0.029 0.000 3.085 158 T HA 0.035 4.386 4.350 0.001 0.000 0.263 158 T C 0.378 175.103 174.700 0.042 0.000 1.127 158 T CA 1.131 63.239 62.100 0.014 0.000 1.103 158 T CB -0.026 68.879 68.868 0.062 0.000 0.921 158 T HN 0.286 nan 8.240 nan 0.000 0.510 159 D N 0.606 121.044 120.400 0.063 0.000 2.513 159 D HA 0.356 4.996 4.640 0.001 0.000 0.295 159 D C -0.751 175.603 176.300 0.091 0.000 1.202 159 D CA -0.527 53.579 54.000 0.178 0.000 0.849 159 D CB 0.351 41.370 40.800 0.365 0.000 1.116 159 D HN 0.084 nan 8.370 nan 0.000 0.502 160 S N 0.572 116.154 115.700 -0.196 0.000 2.665 160 S HA 0.371 4.841 4.470 0.001 0.000 0.235 160 S C 1.213 175.744 174.600 -0.114 0.000 1.084 160 S CA 0.004 58.091 58.200 -0.188 0.000 1.151 160 S CB 0.945 63.937 63.200 -0.347 0.000 1.151 160 S HN 0.443 nan 8.310 nan 0.000 0.461 161 A N 0.797 123.562 122.820 -0.091 0.000 1.902 161 A HA -0.025 4.295 4.320 0.001 0.000 0.217 161 A C 2.014 179.545 177.584 -0.090 0.000 1.181 161 A CA 1.669 53.658 52.037 -0.079 0.000 0.623 161 A CB -0.612 18.316 19.000 -0.120 0.000 0.818 161 A HN 0.435 nan 8.150 nan 0.000 0.443 162 V N 0.354 120.201 119.914 -0.111 0.000 2.261 162 V HA -0.156 3.964 4.120 0.001 0.000 0.246 162 V C -0.046 176.017 176.094 -0.051 0.000 1.047 162 V CA 2.480 64.709 62.300 -0.119 0.000 1.015 162 V CB -1.500 30.252 31.823 -0.120 0.000 0.642 162 V HN 0.341 nan 8.190 nan 0.000 0.446 163 P HA -0.176 nan 4.420 nan 0.000 0.216 163 P C 1.851 179.164 177.300 0.021 0.000 1.157 163 P CA 1.949 65.048 63.100 -0.002 0.000 0.880 163 P CB -0.213 31.491 31.700 0.007 0.000 0.791 164 C N -0.871 118.470 119.300 0.068 0.000 2.413 164 C HA -0.108 4.352 4.460 0.001 0.000 0.276 164 C C 2.899 177.975 174.990 0.143 0.000 1.236 164 C CA 1.317 60.463 59.018 0.213 0.000 1.735 164 C CB -1.867 25.999 27.740 0.210 0.000 2.031 164 C HN 0.242 nan 8.230 nan 0.000 0.474 165 A N 0.014 122.856 122.820 0.036 0.000 1.930 165 A HA -0.160 4.160 4.320 0.001 0.000 0.217 165 A C 2.120 179.708 177.584 0.008 0.000 1.175 165 A CA 1.777 53.814 52.037 0.001 0.000 0.627 165 A CB -0.568 18.382 19.000 -0.083 0.000 0.815 165 A HN 0.619 nan 8.150 nan 0.000 0.443 166 M N -1.243 118.359 119.600 0.003 0.000 2.108 166 M HA -0.196 4.284 4.480 0.001 0.000 0.261 166 M C 2.383 178.687 176.300 0.007 0.000 1.066 166 M CA 1.950 57.255 55.300 0.009 0.000 1.107 166 M CB -0.497 32.105 32.600 0.003 0.000 1.356 166 M HN 0.412 nan 8.290 nan 0.000 0.406 167 M N -0.123 119.478 119.600 0.000 0.000 2.117 167 M HA -0.178 4.302 4.480 0.001 0.000 0.262 167 M C 2.062 178.360 176.300 -0.003 0.000 1.065 167 M CA 1.522 56.804 55.300 -0.030 0.000 1.114 167 M CB -0.423 32.095 32.600 -0.136 0.000 1.361 167 M HN 0.255 nan 8.290 nan 0.000 0.408 168 L N -0.438 120.805 121.223 0.033 0.000 2.093 168 L HA -0.189 4.151 4.340 0.001 0.000 0.208 168 L C 2.521 179.373 176.870 -0.030 0.000 1.085 168 L CA 1.103 55.919 54.840 -0.039 0.000 0.755 168 L CB -0.683 41.322 42.059 -0.089 0.000 0.904 168 L HN 0.267 nan 8.230 nan 0.000 0.435 169 E N 0.989 121.191 120.200 0.003 0.000 2.106 169 E HA -0.235 4.116 4.350 0.001 0.000 0.192 169 E C 2.121 178.743 176.600 0.037 0.000 0.984 169 E CA 1.170 57.584 56.400 0.024 0.000 0.806 169 E CB -0.319 29.406 29.700 0.041 0.000 0.750 169 E HN 0.404 nan 8.360 nan 0.000 0.458 170 L N -0.132 121.113 121.223 0.036 0.000 2.012 170 L HA -0.148 4.192 4.340 0.001 0.000 0.210 170 L C 2.340 179.263 176.870 0.088 0.000 1.073 170 L CA 1.967 56.842 54.840 0.059 0.000 0.748 170 L CB -0.594 41.497 42.059 0.053 0.000 0.891 170 L HN 0.252 nan 8.230 nan 0.000 0.431 171 A N -0.046 122.814 122.820 0.067 0.000 1.908 171 A HA -0.275 4.046 4.320 0.001 0.000 0.218 171 A C 2.498 180.163 177.584 0.134 0.000 1.181 171 A CA 1.965 54.083 52.037 0.135 0.000 0.627 171 A CB -0.732 18.204 19.000 -0.107 0.000 0.818 171 A HN 0.563 nan 8.150 nan 0.000 0.445 172 R N -0.453 120.082 120.500 0.059 0.000 2.066 172 R HA -0.054 4.287 4.340 0.001 0.000 0.232 172 R C 2.327 178.669 176.300 0.071 0.000 1.131 172 R CA 1.428 57.562 56.100 0.057 0.000 0.955 172 R CB -0.445 29.870 30.300 0.025 0.000 0.851 172 R HN 0.417 nan 8.270 nan 0.000 0.432 173 A N 1.023 123.883 122.820 0.068 0.000 1.972 173 A HA -0.060 4.261 4.320 0.001 0.000 0.219 173 A C 1.977 179.605 177.584 0.074 0.000 1.169 173 A CA 1.029 53.106 52.037 0.066 0.000 0.635 173 A CB -0.243 18.796 19.000 0.064 0.000 0.810 173 A HN 0.364 nan 8.150 nan 0.000 0.446 174 L N -0.675 120.604 121.223 0.093 0.000 2.628 174 L HA 0.059 4.399 4.340 0.001 0.000 0.229 174 L C 1.569 178.498 176.870 0.099 0.000 1.137 174 L CA 0.222 55.118 54.840 0.094 0.000 0.909 174 L CB -0.214 41.909 42.059 0.106 0.000 1.137 174 L HN 0.277 nan 8.230 nan 0.000 0.470 175 D N 1.521 121.987 120.400 0.110 0.000 2.133 175 D HA -0.274 4.366 4.640 0.001 0.000 0.192 175 D C 2.146 178.487 176.300 0.068 0.000 1.001 175 D CA 1.607 55.678 54.000 0.119 0.000 0.844 175 D CB 0.256 41.124 40.800 0.114 0.000 0.944 175 D HN 0.153 nan 8.370 nan 0.000 0.447 176 K N 0.061 120.492 120.400 0.051 0.000 2.026 176 K HA -0.165 4.155 4.320 0.001 0.000 0.208 176 K C 2.115 178.727 176.600 0.020 0.000 1.048 176 K CA 1.178 57.483 56.287 0.031 0.000 0.929 176 K CB 0.020 32.537 32.500 0.028 0.000 0.713 176 K HN -0.002 nan 8.250 nan 0.000 0.439 177 K N 0.551 120.968 120.400 0.027 0.000 2.063 177 K HA -0.109 4.211 4.320 0.001 0.000 0.208 177 K C 2.055 178.656 176.600 0.002 0.000 1.048 177 K CA 1.420 57.719 56.287 0.020 0.000 0.928 177 K CB -0.068 32.452 32.500 0.032 0.000 0.713 177 K HN 0.149 nan 8.250 nan 0.000 0.442 178 L N 0.409 121.633 121.223 0.002 0.000 2.156 178 L HA -0.112 4.228 4.340 0.001 0.000 0.208 178 L C 2.191 179.000 176.870 -0.103 0.000 1.095 178 L CA 0.178 54.985 54.840 -0.055 0.000 0.770 178 L CB -0.307 41.724 42.059 -0.046 0.000 0.914 178 L HN 0.175 nan 8.230 nan 0.000 0.439 179 L N 0.232 121.418 121.223 -0.060 0.000 2.129 179 L HA -0.240 4.100 4.340 0.001 0.000 0.212 179 L C 2.740 179.574 176.870 -0.060 0.000 1.087 179 L CA 2.123 56.925 54.840 -0.063 0.000 0.757 179 L CB -0.609 41.436 42.059 -0.024 0.000 0.896 179 L HN 0.375 nan 8.230 nan 0.000 0.434 180 S N -1.240 114.433 115.700 -0.045 0.000 2.442 180 S HA -0.178 4.292 4.470 0.001 0.000 0.236 180 S C 1.923 176.490 174.600 -0.055 0.000 1.007 180 S CA 1.316 59.493 58.200 -0.038 0.000 0.965 180 S CB -0.888 62.300 63.200 -0.021 0.000 0.773 180 S HN 0.557 nan 8.310 nan 0.000 0.504 181 L N 0.711 121.886 121.223 -0.081 0.000 2.465 181 L HA 0.137 4.478 4.340 0.001 0.000 0.224 181 L C 1.763 178.570 176.870 -0.104 0.000 1.145 181 L CA 0.474 55.254 54.840 -0.099 0.000 0.834 181 L CB -0.362 41.614 42.059 -0.138 0.000 0.944 181 L HN 0.323 nan 8.230 nan 0.000 0.451 190 D N 2.255 122.603 120.400 -0.088 0.000 2.558 190 D HA 0.377 5.017 4.640 0.001 0.000 0.221 190 D C -0.989 175.193 176.300 -0.197 0.000 1.143 190 D CA -0.057 53.856 54.000 -0.143 0.000 1.010 190 D CB -0.074 40.626 40.800 -0.166 0.000 1.068 190 D HN 0.298 nan 8.370 nan 0.000 0.511 191 L N 1.496 122.597 121.223 -0.203 0.000 2.410 191 L HA 0.654 4.995 4.340 0.001 0.000 0.270 191 L C -0.841 175.875 176.870 -0.255 0.000 0.983 191 L CA -0.188 54.508 54.840 -0.240 0.000 0.822 191 L CB 1.870 43.813 42.059 -0.194 0.000 1.285 191 L HN 0.097 nan 8.230 nan 0.000 0.409 192 S N 3.209 118.688 115.700 -0.367 0.000 2.973 192 S HA 0.792 5.262 4.470 0.001 0.000 0.317 192 S C -1.952 172.607 174.600 -0.068 0.000 1.196 192 S CA -0.457 57.603 58.200 -0.234 0.000 0.894 192 S CB 0.889 63.941 63.200 -0.247 0.000 1.292 192 S HN 0.724 nan 8.310 nan 0.000 0.614 193 L N 2.082 123.342 121.223 0.062 0.000 2.362 193 L HA 0.723 5.063 4.340 0.001 0.000 0.271 193 L C -0.809 176.187 176.870 0.210 0.000 1.002 193 L CA -0.011 54.897 54.840 0.113 0.000 0.818 193 L CB 1.733 43.828 42.059 0.060 0.000 1.298 193 L HN 0.770 nan 8.230 nan 0.000 0.420 194 Q N 3.585 123.479 119.800 0.156 0.000 2.359 194 Q HA 0.678 5.019 4.340 0.001 0.000 0.274 194 Q C -2.098 173.912 176.000 0.017 0.000 1.074 194 Q CA -0.674 55.185 55.803 0.094 0.000 0.810 194 Q CB 2.008 30.662 28.738 -0.141 0.000 1.342 194 Q HN 0.727 nan 8.270 nan 0.000 0.427 195 L N 4.249 125.457 121.223 -0.025 0.000 2.346 195 L HA 0.639 4.979 4.340 0.001 0.000 0.276 195 L C -0.667 175.966 176.870 -0.395 0.000 1.006 195 L CA -0.824 53.832 54.840 -0.306 0.000 0.817 195 L CB 1.769 43.579 42.059 -0.416 0.000 1.272 195 L HN 0.571 nan 8.230 nan 0.000 0.421 196 I N 2.366 122.573 120.570 -0.606 0.000 2.436 196 I HA 0.369 4.539 4.170 0.001 0.000 0.289 196 I C -1.101 174.532 176.117 -0.806 0.000 1.010 196 I CA -0.273 60.656 61.300 -0.618 0.000 1.098 196 I CB 1.838 39.360 38.000 -0.796 0.000 1.266 196 I HN 0.362 nan 8.210 nan 0.000 0.434 197 F N 5.772 125.543 119.950 -0.298 0.000 2.332 197 F HA 0.451 4.979 4.527 0.000 0.000 0.368 197 F C -0.106 175.760 175.800 0.111 0.000 1.110 197 F CA -0.623 57.332 58.000 -0.075 0.000 1.087 197 F CB 0.624 39.586 39.000 -0.062 0.000 1.235 197 F HN 0.186 nan 8.300 nan 0.000 0.470 198 F N 1.650 121.873 119.950 0.454 0.000 2.429 198 F HA 0.189 4.716 4.527 0.000 0.000 0.348 198 F C 0.721 176.773 175.800 0.420 0.000 1.109 198 F CA -0.358 57.898 58.000 0.427 0.000 1.232 198 F CB 0.378 39.572 39.000 0.324 0.000 1.157 198 F HN 0.372 nan 8.300 nan 0.000 0.564 199 D N 0.552 121.297 120.400 0.576 0.000 2.294 199 D HA 0.385 5.025 4.640 0.001 0.000 0.250 199 D C 0.813 177.339 176.300 0.376 0.000 1.058 199 D CA 0.328 54.482 54.000 0.258 0.000 0.950 199 D CB 1.450 42.442 40.800 0.320 0.000 1.158 199 D HN 0.737 nan 8.370 nan 0.000 0.453 200 G N 2.127 111.123 108.800 0.326 0.000 2.249 200 G HA2 -0.308 3.653 3.960 0.001 0.000 0.273 200 G HA3 -0.308 3.653 3.960 0.001 0.000 0.273 200 G C 0.961 176.019 174.900 0.263 0.000 1.036 200 G CA 0.787 46.125 45.100 0.396 0.000 0.824 200 G HN 0.591 nan 8.290 nan 0.000 0.504 201 E N 0.080 120.354 120.200 0.122 0.000 2.077 201 E HA -0.116 4.235 4.350 0.001 0.000 0.193 201 E C 1.020 177.632 176.600 0.021 0.000 0.989 201 E CA 1.066 57.456 56.400 -0.016 0.000 0.800 201 E CB 0.033 29.586 29.700 -0.245 0.000 0.746 201 E HN 0.687 nan 8.360 nan 0.000 0.452 202 E N 0.372 120.563 120.200 -0.015 0.000 2.366 202 E HA 0.312 4.663 4.350 0.001 0.000 0.266 202 E C -0.343 176.293 176.600 0.060 0.000 1.051 202 E CA -0.129 56.295 56.400 0.039 0.000 0.884 202 E CB 1.167 30.807 29.700 -0.099 0.000 1.006 202 E HN 0.207 nan 8.360 nan 0.000 0.417 203 A N 2.226 125.113 122.820 0.112 0.000 2.445 203 A HA 0.094 4.415 4.320 0.001 0.000 0.242 203 A C 0.527 178.134 177.584 0.038 0.000 1.075 203 A CA -0.055 52.042 52.037 0.100 0.000 0.777 203 A CB -0.005 19.069 19.000 0.125 0.000 1.013 203 A HN 0.664 nan 8.150 nan 0.000 0.493 204 F N 0.536 120.594 119.950 0.180 0.000 2.293 204 F HA -0.004 4.524 4.527 0.001 0.000 0.297 204 F C 1.654 177.531 175.800 0.130 0.000 1.089 204 F CA 1.827 59.910 58.000 0.138 0.000 1.377 204 F CB 0.192 39.229 39.000 0.063 0.000 1.051 204 F HN 0.540 nan 8.300 nan 0.000 0.511 205 L N -2.911 118.451 121.223 0.232 0.000 2.688 205 L HA 0.341 4.681 4.340 0.001 0.000 0.216 205 L C -0.481 176.553 176.870 0.273 0.000 1.036 205 L CA 0.772 55.725 54.840 0.189 0.000 0.906 205 L CB 0.501 42.570 42.059 0.016 0.000 1.501 205 L HN -0.108 nan 8.230 nan 0.000 0.489 206 H N -0.974 118.133 119.070 0.063 0.000 3.129 206 H HA 0.208 4.765 4.556 0.001 0.000 0.342 206 H C -1.591 173.802 175.328 0.109 0.000 1.092 206 H CA -0.757 55.347 56.048 0.094 0.000 1.310 206 H CB 1.595 31.400 29.762 0.072 0.000 1.932 206 H HN -0.023 nan 8.280 nan 0.000 0.507 207 F N 4.333 124.292 119.950 0.015 0.000 2.519 207 F HA 0.147 4.674 4.527 0.001 0.000 0.375 207 F C 0.073 175.890 175.800 0.029 0.000 1.084 207 F CA 0.667 58.679 58.000 0.020 0.000 1.147 207 F CB 0.047 39.070 39.000 0.038 0.000 1.088 207 F HN 0.447 nan 8.300 nan 0.000 0.555 208 S N 4.717 120.262 115.700 -0.258 0.000 2.636 208 S HA 0.471 4.941 4.470 0.001 0.000 0.268 208 S C -2.518 171.910 174.600 -0.287 0.000 1.159 208 S CA -1.172 56.948 58.200 -0.134 0.000 0.815 208 S CB 1.812 65.004 63.200 -0.014 0.000 1.130 208 S HN 0.183 nan 8.310 nan 0.000 0.471 209 P HA -0.027 nan 4.420 nan 0.000 0.215 209 P C 0.989 178.129 177.300 -0.266 0.000 1.153 209 P CA 1.288 64.259 63.100 -0.214 0.000 0.853 209 P CB 0.062 31.687 31.700 -0.124 0.000 0.788 210 Q N -1.239 118.437 119.800 -0.207 0.000 2.360 210 Q HA 0.041 4.382 4.340 0.001 0.000 0.202 210 Q C 0.032 175.875 176.000 -0.262 0.000 0.915 210 Q CA 0.727 56.411 55.803 -0.198 0.000 0.943 210 Q CB -0.216 28.471 28.738 -0.084 0.000 1.064 210 Q HN 0.233 nan 8.270 nan 0.000 0.511 211 D N 0.611 120.820 120.400 -0.318 0.000 2.443 211 D HA 0.275 4.916 4.640 0.001 0.000 0.281 211 D C -1.236 174.769 176.300 -0.493 0.000 1.210 211 D CA -0.233 53.609 54.000 -0.262 0.000 0.875 211 D CB 0.054 40.854 40.800 0.000 0.000 1.125 211 D HN 0.025 nan 8.370 nan 0.000 0.503 212 S N 0.562 115.735 115.700 -0.879 0.000 2.735 212 S HA 0.227 4.698 4.470 0.001 0.000 0.279 212 S C -0.167 173.999 174.600 -0.723 0.000 0.989 212 S CA -0.897 56.829 58.200 -0.789 0.000 0.883 212 S CB -0.019 62.268 63.200 -1.522 0.000 1.117 212 S HN 0.403 nan 8.310 nan 0.000 0.458 213 L N 0.255 121.255 121.223 -0.372 0.000 3.737 213 L HA -0.282 4.058 4.340 0.001 0.000 0.418 213 L C 0.907 177.611 176.870 -0.276 0.000 1.216 213 L CA 0.683 55.363 54.840 -0.267 0.000 0.915 213 L CB -2.444 39.444 42.059 -0.286 0.000 1.834 213 L HN 0.837 nan 8.230 nan 0.000 0.943 214 Y N 0.468 120.647 120.300 -0.200 0.000 2.097 214 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 214 Y C 2.477 178.336 175.900 -0.068 0.000 1.152 214 Y CA 2.143 60.082 58.100 -0.270 0.000 1.136 214 Y CB -0.471 37.503 38.460 -0.810 0.000 0.975 214 Y HN 0.388 nan 8.280 nan 0.000 0.498 215 G N -0.754 108.218 108.800 0.286 0.000 2.421 215 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 215 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 215 G C 1.836 176.873 174.900 0.229 0.000 1.171 215 G CA 1.402 46.777 45.100 0.458 0.000 0.775 215 G HN 0.485 nan 8.290 nan 0.000 0.543 216 S N 0.406 116.056 115.700 -0.083 0.000 2.387 216 S HA 0.022 4.492 4.470 0.001 0.000 0.226 216 S C 2.227 176.662 174.600 -0.276 0.000 1.026 216 S CA 0.810 58.824 58.200 -0.309 0.000 0.972 216 S CB -0.261 62.458 63.200 -0.800 0.000 0.814 216 S HN 0.405 nan 8.310 nan 0.000 0.477 217 R N 0.419 120.750 120.500 -0.282 0.000 2.073 217 R HA -0.105 4.236 4.340 0.001 0.000 0.234 217 R C 2.492 178.596 176.300 -0.326 0.000 1.134 217 R CA 1.740 57.647 56.100 -0.322 0.000 0.952 217 R CB -0.636 29.495 30.300 -0.282 0.000 0.850 217 R HN 0.693 nan 8.270 nan 0.000 0.433 218 H N 0.580 119.394 119.070 -0.427 0.000 2.321 218 H HA -0.116 4.440 4.556 0.000 0.000 0.300 218 H C 1.906 177.003 175.328 -0.385 0.000 1.087 218 H CA 1.629 57.334 56.048 -0.572 0.000 1.319 218 H CB -0.105 28.827 29.762 -1.384 0.000 1.379 218 H HN 0.073 nan 8.280 nan 0.000 0.501 219 L N 0.438 121.523 121.223 -0.230 0.000 2.056 219 L HA 0.062 4.402 4.340 0.001 0.000 0.207 219 L C 2.523 179.290 176.870 -0.172 0.000 1.078 219 L CA 1.858 56.661 54.840 -0.062 0.000 0.749 219 L CB -1.336 40.969 42.059 0.410 0.000 0.901 219 L HN 0.443 nan 8.230 nan 0.000 0.433 220 A N -0.332 122.203 122.820 -0.474 0.000 1.883 220 A HA -0.195 4.125 4.320 0.001 0.000 0.217 220 A C 2.471 179.768 177.584 -0.478 0.000 1.186 220 A CA 2.154 53.662 52.037 -0.882 0.000 0.624 220 A CB -1.298 16.809 19.000 -1.488 0.000 0.822 220 A HN 0.563 nan 8.150 nan 0.000 0.444 221 A N -0.329 122.232 122.820 -0.431 0.000 1.908 221 A HA -0.218 4.102 4.320 0.001 0.000 0.218 221 A C 2.161 179.570 177.584 -0.292 0.000 1.181 221 A CA 2.202 54.043 52.037 -0.327 0.000 0.627 221 A CB -0.477 18.340 19.000 -0.304 0.000 0.818 221 A HN 0.609 nan 8.150 nan 0.000 0.445 222 K N -0.918 119.262 120.400 -0.365 0.000 2.025 222 K HA -0.065 4.256 4.320 0.001 0.000 0.207 222 K C 2.098 178.600 176.600 -0.163 0.000 1.049 222 K CA 1.575 57.689 56.287 -0.288 0.000 0.933 222 K CB -0.257 32.007 32.500 -0.393 0.000 0.714 222 K HN 0.486 nan 8.250 nan 0.000 0.438 223 M N 0.370 119.891 119.600 -0.131 0.000 2.159 223 M HA -0.097 4.384 4.480 0.001 0.000 0.263 223 M C 2.264 178.502 176.300 -0.103 0.000 1.063 223 M CA 1.532 56.791 55.300 -0.069 0.000 1.110 223 M CB -0.201 32.412 32.600 0.021 0.000 1.374 223 M HN 0.270 nan 8.290 nan 0.000 0.411 224 A N -0.017 122.712 122.820 -0.152 0.000 2.125 224 A HA -0.099 4.221 4.320 0.001 0.000 0.219 224 A C 2.052 179.559 177.584 -0.128 0.000 1.156 224 A CA 1.801 53.733 52.037 -0.174 0.000 0.671 224 A CB -0.592 18.297 19.000 -0.185 0.000 0.794 224 A HN 0.577 nan 8.150 nan 0.000 0.459 225 S N -2.086 113.554 115.700 -0.101 0.000 2.593 225 S HA 0.205 4.675 4.470 0.001 0.000 0.236 225 S C 0.160 174.742 174.600 -0.030 0.000 0.991 225 S CA -0.037 58.126 58.200 -0.063 0.000 0.963 225 S CB -0.072 63.084 63.200 -0.073 0.000 0.865 225 S HN 0.161 nan 8.310 nan 0.000 0.488 226 T N 5.020 119.560 114.554 -0.022 0.000 2.756 226 T HA 0.474 4.824 4.350 0.001 0.000 0.290 226 T C -2.927 171.815 174.700 0.070 0.000 0.985 226 T CA -1.476 60.634 62.100 0.017 0.000 0.955 226 T CB 1.323 70.196 68.868 0.009 0.000 0.930 226 T HN 0.073 nan 8.240 nan 0.000 0.451 227 P HA 0.171 nan 4.420 nan 0.000 0.265 227 P C -0.733 176.696 177.300 0.214 0.000 1.193 227 P CA 0.118 63.301 63.100 0.138 0.000 0.765 227 P CB 0.313 32.072 31.700 0.099 0.000 0.823 228 H N 3.106 122.265 119.070 0.148 0.000 2.947 228 H HA 0.417 4.973 4.556 0.000 0.000 0.354 228 H C -2.731 172.728 175.328 0.218 0.000 1.085 228 H CA -2.034 54.096 56.048 0.136 0.000 1.253 228 H CB 1.518 31.365 29.762 0.142 0.000 1.757 228 H HN 0.196 nan 8.280 nan 0.000 0.523 229 P HA 0.186 nan 4.420 nan 0.000 0.275 229 P C -2.618 174.582 177.300 -0.166 0.000 1.266 229 P CA -1.570 61.128 63.100 -0.669 0.000 0.793 229 P CB -0.260 31.081 31.700 -0.598 0.000 1.074 230 P HA 0.048 nan 4.420 nan 0.000 0.265 230 P C 1.043 178.340 177.300 -0.004 0.000 1.187 230 P CA 1.585 64.686 63.100 0.000 0.000 0.766 230 P CB -0.301 31.402 31.700 0.005 0.000 0.820 231 G N 1.435 110.248 108.800 0.021 0.000 2.241 231 G HA2 -0.221 3.739 3.960 0.001 0.000 0.244 231 G HA3 -0.221 3.739 3.960 0.001 0.000 0.244 231 G C 0.504 175.428 174.900 0.040 0.000 0.998 231 G CA 0.034 45.148 45.100 0.023 0.000 0.621 231 G HN 0.853 nan 8.290 nan 0.000 0.519 232 A N 0.099 122.954 122.820 0.059 0.000 2.483 232 A HA 0.640 4.960 4.320 0.001 0.000 0.238 232 A C 1.315 178.952 177.584 0.088 0.000 1.070 232 A CA 1.409 53.504 52.037 0.097 0.000 0.770 232 A CB 0.274 19.377 19.000 0.172 0.000 1.008 232 A HN 0.877 nan 8.150 nan 0.000 0.497 233 R N 1.031 121.580 120.500 0.082 0.000 2.206 233 R HA 0.161 4.501 4.340 0.001 0.000 0.198 233 R C 1.075 177.416 176.300 0.068 0.000 0.986 233 R CA 1.127 57.265 56.100 0.062 0.000 1.029 233 R CB 0.218 30.545 30.300 0.046 0.000 0.966 233 R HN 0.779 nan 8.270 nan 0.000 0.487 234 G N 0.152 109.003 108.800 0.085 0.000 3.815 234 G HA2 0.096 4.057 3.960 0.001 0.000 0.265 234 G HA3 0.096 4.057 3.960 0.001 0.000 0.265 234 G C -0.357 174.614 174.900 0.118 0.000 1.026 234 G CA 0.270 45.415 45.100 0.075 0.000 0.868 234 G HN 0.314 nan 8.290 nan 0.000 0.476 235 T N -0.992 113.681 114.554 0.198 0.000 2.893 235 T HA 0.714 5.064 4.350 0.001 0.000 0.291 235 T C -0.188 174.751 174.700 0.398 0.000 1.028 235 T CA -0.239 62.078 62.100 0.362 0.000 0.995 235 T CB 2.178 71.234 68.868 0.313 0.000 1.051 235 T HN 0.485 nan 8.240 nan 0.000 0.470 236 S N 1.611 117.536 115.700 0.375 0.000 2.638 236 S HA 0.368 4.838 4.470 0.001 0.000 0.302 236 S C 1.038 175.743 174.600 0.176 0.000 1.096 236 S CA -0.969 57.295 58.200 0.107 0.000 0.953 236 S CB 1.734 64.814 63.200 -0.200 0.000 1.107 236 S HN 0.772 nan 8.310 nan 0.000 0.503 237 Q N -0.143 119.716 119.800 0.098 0.000 2.152 237 Q HA -0.155 4.185 4.340 0.001 0.000 0.206 237 Q C 1.871 177.870 176.000 -0.001 0.000 0.985 237 Q CA 1.755 57.530 55.803 -0.047 0.000 0.863 237 Q CB -0.526 28.136 28.738 -0.127 0.000 0.904 237 Q HN 0.758 nan 8.270 nan 0.000 0.422 238 L N -0.211 120.978 121.223 -0.058 0.000 2.083 238 L HA -0.228 4.112 4.340 0.001 0.000 0.209 238 L C 1.851 178.741 176.870 0.033 0.000 1.083 238 L CA 1.651 56.470 54.840 -0.035 0.000 0.752 238 L CB -0.127 41.856 42.059 -0.126 0.000 0.899 238 L HN 0.275 nan 8.230 nan 0.000 0.433 239 H N -1.436 117.730 119.070 0.160 0.000 2.456 239 H HA -0.059 4.497 4.556 0.000 0.000 0.296 239 H C 2.041 177.569 175.328 0.333 0.000 1.079 239 H CA 0.615 56.751 56.048 0.146 0.000 1.322 239 H CB -0.194 29.579 29.762 0.018 0.000 1.388 239 H HN 0.510 nan 8.280 nan 0.000 0.538 240 G N 0.275 109.407 108.800 0.553 0.000 2.679 240 G HA2 -0.083 3.877 3.960 0.001 0.000 0.212 240 G HA3 -0.083 3.877 3.960 0.001 0.000 0.212 240 G C 0.479 175.548 174.900 0.282 0.000 1.137 240 G CA -0.122 45.303 45.100 0.542 0.000 0.787 240 G HN 0.233 nan 8.290 nan 0.000 0.534 241 M N 1.431 121.142 119.600 0.186 0.000 2.383 241 M HA 0.205 4.685 4.480 0.001 0.000 0.337 241 M C 0.441 176.786 176.300 0.076 0.000 1.422 241 M CA -0.380 54.971 55.300 0.084 0.000 1.333 241 M CB 1.166 33.787 32.600 0.035 0.000 1.488 241 M HN -0.098 nan 8.290 nan 0.000 0.454 242 D N 1.956 122.386 120.400 0.050 0.000 2.133 242 D HA -0.033 4.607 4.640 0.001 0.000 0.195 242 D C -0.151 176.145 176.300 -0.007 0.000 0.997 242 D CA 1.455 55.481 54.000 0.043 0.000 0.840 242 D CB 0.298 41.108 40.800 0.016 0.000 0.947 242 D HN 0.386 nan 8.370 nan 0.000 0.452 243 L N -0.976 120.177 121.223 -0.117 0.000 2.703 243 L HA 0.341 4.681 4.340 0.001 0.000 0.257 243 L C -2.294 174.468 176.870 -0.179 0.000 0.923 243 L CA -0.828 53.928 54.840 -0.140 0.000 0.936 243 L CB 1.462 43.353 42.059 -0.280 0.000 1.482 243 L HN -0.168 nan 8.230 nan 0.000 0.432 244 L N 5.604 126.746 121.223 -0.134 0.000 2.276 244 L HA 0.695 5.036 4.340 0.001 0.000 0.286 244 L C -1.188 175.610 176.870 -0.119 0.000 1.024 244 L CA -0.232 54.509 54.840 -0.164 0.000 0.826 244 L CB 1.464 43.407 42.059 -0.193 0.000 1.211 244 L HN 0.405 nan 8.230 nan 0.000 0.422 245 V N 6.624 126.448 119.914 -0.150 0.000 2.318 245 V HA 0.334 4.454 4.120 0.001 0.000 0.271 245 V C -0.263 175.776 176.094 -0.092 0.000 1.030 245 V CA -0.488 61.730 62.300 -0.136 0.000 0.844 245 V CB 1.130 32.819 31.823 -0.224 0.000 1.015 245 V HN 0.623 nan 8.190 nan 0.000 0.460 246 L N 7.268 128.484 121.223 -0.012 0.000 2.280 246 L HA 0.645 4.985 4.340 0.001 0.000 0.287 246 L C -0.754 176.180 176.870 0.107 0.000 1.023 246 L CA -0.068 54.802 54.840 0.050 0.000 0.819 246 L CB 1.260 43.351 42.059 0.054 0.000 1.212 246 L HN 0.437 nan 8.230 nan 0.000 0.420 247 L N 5.252 126.515 121.223 0.066 0.000 2.289 247 L HA 0.659 5.000 4.340 0.001 0.000 0.285 247 L C -0.491 176.456 176.870 0.127 0.000 1.049 247 L CA 0.100 54.982 54.840 0.071 0.000 0.804 247 L CB 1.399 43.462 42.059 0.006 0.000 1.195 247 L HN 0.600 nan 8.230 nan 0.000 0.428 248 D N 2.781 123.268 120.400 0.145 0.000 2.886 248 D HA 0.413 5.053 4.640 0.001 0.000 0.216 248 D C -0.233 176.125 176.300 0.095 0.000 1.256 248 D CA -0.419 53.672 54.000 0.151 0.000 0.844 248 D CB 1.470 42.399 40.800 0.214 0.000 1.669 248 D HN 0.412 nan 8.370 nan 0.000 0.513 249 L N 2.116 123.388 121.223 0.082 0.000 3.717 249 L HA -0.217 4.123 4.340 0.001 0.000 0.411 249 L C -0.335 176.563 176.870 0.046 0.000 1.233 249 L CA 0.482 55.347 54.840 0.042 0.000 0.917 249 L CB -1.735 40.264 42.059 -0.101 0.000 1.902 249 L HN 0.437 nan 8.230 nan 0.000 0.894 250 I N -0.150 120.461 120.570 0.069 0.000 2.392 250 I HA 0.558 4.729 4.170 0.001 0.000 0.295 250 I C 1.233 177.369 176.117 0.032 0.000 0.985 250 I CA 0.689 62.035 61.300 0.077 0.000 1.221 250 I CB 1.586 39.658 38.000 0.119 0.000 1.366 250 I HN 0.291 nan 8.210 nan 0.000 0.467 251 G N 3.966 112.779 108.800 0.021 0.000 2.613 251 G HA2 -0.025 3.935 3.960 0.001 0.000 0.199 251 G HA3 -0.025 3.935 3.960 0.001 0.000 0.199 251 G C 0.127 175.054 174.900 0.045 0.000 0.991 251 G CA -0.037 45.080 45.100 0.029 0.000 0.756 251 G HN 0.830 nan 8.290 nan 0.000 0.515 252 A N 1.292 124.125 122.820 0.023 0.000 2.304 252 A HA 0.783 5.103 4.320 0.001 0.000 0.271 252 A C -1.817 175.773 177.584 0.011 0.000 1.091 252 A CA -1.000 51.055 52.037 0.031 0.000 0.812 252 A CB 0.294 19.312 19.000 0.030 0.000 1.056 252 A HN 0.141 nan 8.150 nan 0.000 0.489 253 P HA 0.094 nan 4.420 nan 0.000 0.272 253 P C -0.622 176.694 177.300 0.027 0.000 1.223 253 P CA -0.090 63.037 63.100 0.045 0.000 0.784 253 P CB 0.212 31.948 31.700 0.060 0.000 0.923 254 N N -1.988 116.759 118.700 0.078 0.000 2.740 254 N HA -0.095 4.645 4.740 0.001 0.000 0.248 254 N C -1.974 173.535 175.510 -0.003 0.000 1.062 254 N CA 0.419 53.525 53.050 0.093 0.000 0.704 254 N CB -1.859 36.658 38.487 0.051 0.000 0.968 254 N HN 0.472 nan 8.380 nan 0.000 0.547 255 P HA 0.148 nan 4.420 nan 0.000 0.272 255 P C -0.079 177.031 177.300 -0.317 0.000 1.223 255 P CA 0.262 63.152 63.100 -0.350 0.000 0.784 255 P CB 0.756 32.057 31.700 -0.666 0.000 0.923 256 T N -0.873 113.454 114.554 -0.378 0.000 2.847 256 T HA 0.546 4.896 4.350 0.001 0.000 0.291 256 T C -0.606 173.897 174.700 -0.328 0.000 0.998 256 T CA -0.610 61.366 62.100 -0.207 0.000 0.967 256 T CB -0.143 68.743 68.868 0.030 0.000 0.954 256 T HN 0.060 nan 8.240 nan 0.000 0.441 257 F N 5.174 125.089 119.950 -0.060 0.000 2.391 257 F HA 0.442 4.969 4.527 0.000 0.000 0.359 257 F C -1.865 173.920 175.800 -0.025 0.000 1.122 257 F CA -2.460 55.533 58.000 -0.013 0.000 1.120 257 F CB 1.200 40.244 39.000 0.073 0.000 1.142 257 F HN 0.375 nan 8.300 nan 0.000 0.483 258 P HA 0.026 nan 4.420 nan 0.000 0.276 258 P C -0.971 175.723 177.300 -1.010 0.000 1.244 258 P CA -0.570 61.898 63.100 -1.054 0.000 0.801 258 P CB 0.897 31.717 31.700 -1.466 0.000 1.006 259 N N 1.031 118.954 118.700 -1.295 0.000 2.469 259 N HA 0.155 4.896 4.740 0.001 0.000 0.239 259 N C 0.294 175.386 175.510 -0.697 0.000 1.053 259 N CA -0.391 51.881 53.050 -1.296 0.000 0.937 259 N CB -0.099 37.446 38.487 -1.570 0.000 1.163 259 N HN 0.199 nan 8.380 nan 0.000 0.509 260 F N 2.456 122.121 119.950 -0.475 0.000 2.335 260 F HA 0.195 4.723 4.527 0.001 0.000 0.296 260 F C -0.026 175.378 175.800 -0.660 0.000 1.091 260 F CA 0.451 58.039 58.000 -0.687 0.000 1.399 260 F CB 0.257 38.508 39.000 -1.247 0.000 1.067 260 F HN 0.347 nan 8.300 nan 0.000 0.520 261 F N -0.204 119.876 119.950 0.217 0.000 2.539 261 F HA 0.376 4.904 4.527 0.001 0.000 0.318 261 F C -1.845 174.030 175.800 0.124 0.000 1.135 261 F CA -3.150 54.960 58.000 0.184 0.000 0.915 261 F CB 0.930 40.055 39.000 0.208 0.000 1.176 261 F HN -0.328 nan 8.300 nan 0.000 0.440 262 P HA -0.136 nan 4.420 nan 0.000 0.220 262 P C 1.064 178.477 177.300 0.187 0.000 1.148 262 P CA 1.287 64.491 63.100 0.174 0.000 0.803 262 P CB 0.143 31.923 31.700 0.134 0.000 0.782 263 N N -0.216 118.618 118.700 0.223 0.000 2.515 263 N HA -0.055 4.685 4.740 0.001 0.000 0.185 263 N C 0.771 176.433 175.510 0.252 0.000 1.109 263 N CA 0.955 54.119 53.050 0.191 0.000 0.903 263 N CB -0.864 37.709 38.487 0.142 0.000 0.969 263 N HN 0.151 nan 8.380 nan 0.000 0.450 264 S N -2.504 113.395 115.700 0.331 0.000 2.650 264 S HA 0.558 5.029 4.470 0.001 0.000 0.240 264 S C 1.562 176.397 174.600 0.392 0.000 1.007 264 S CA -0.108 58.351 58.200 0.432 0.000 0.984 264 S CB 0.275 63.752 63.200 0.462 0.000 0.910 264 S HN 0.358 nan 8.310 nan 0.000 0.509 265 A N 3.917 126.897 122.820 0.267 0.000 1.917 265 A HA -0.223 4.097 4.320 0.001 0.000 0.219 265 A C 2.346 180.052 177.584 0.203 0.000 1.182 265 A CA 1.842 54.002 52.037 0.205 0.000 0.633 265 A CB -0.836 18.227 19.000 0.104 0.000 0.819 265 A HN 0.763 nan 8.150 nan 0.000 0.448 266 R N -1.697 118.851 120.500 0.080 0.000 2.120 266 R HA -0.181 4.159 4.340 0.001 0.000 0.234 266 R C 1.877 178.118 176.300 -0.097 0.000 1.123 266 R CA 1.689 57.736 56.100 -0.089 0.000 0.975 266 R CB -0.623 29.502 30.300 -0.292 0.000 0.866 266 R HN 0.654 nan 8.270 nan 0.000 0.446 267 W N 0.058 121.527 121.300 0.282 0.000 2.476 267 W HA 0.092 4.752 4.660 0.001 0.000 0.281 267 W C 1.997 178.694 176.519 0.298 0.000 1.230 267 W CA -0.256 57.315 57.345 0.377 0.000 1.287 267 W CB -0.312 29.443 29.460 0.491 0.000 1.108 267 W HN -0.020 nan 8.180 nan 0.000 0.567 268 F N 2.005 122.130 119.950 0.291 0.000 2.126 268 F HA -0.246 4.281 4.527 0.001 0.000 0.299 268 F C 2.064 177.904 175.800 0.067 0.000 1.096 268 F CA 2.134 60.199 58.000 0.108 0.000 1.255 268 F CB -0.318 38.751 39.000 0.115 0.000 0.997 268 F HN -0.124 nan 8.300 nan 0.000 0.479 269 E N -0.311 120.073 120.200 0.307 0.000 2.110 269 E HA -0.216 4.134 4.350 0.001 0.000 0.193 269 E C 2.217 178.854 176.600 0.062 0.000 0.988 269 E CA 0.858 57.359 56.400 0.167 0.000 0.804 269 E CB -0.116 29.659 29.700 0.126 0.000 0.745 269 E HN 0.248 nan 8.360 nan 0.000 0.458 270 R N 0.530 121.101 120.500 0.118 0.000 2.096 270 R HA -0.103 4.237 4.340 0.001 0.000 0.235 270 R C 2.373 178.725 176.300 0.086 0.000 1.127 270 R CA 0.895 57.090 56.100 0.158 0.000 0.968 270 R CB -0.769 29.738 30.300 0.346 0.000 0.861 270 R HN 0.283 nan 8.270 nan 0.000 0.440 271 L N 0.821 121.982 121.223 -0.103 0.000 2.017 271 L HA -0.209 4.131 4.340 0.001 0.000 0.208 271 L C 2.671 179.296 176.870 -0.409 0.000 1.073 271 L CA 1.388 55.924 54.840 -0.507 0.000 0.745 271 L CB -0.531 40.694 42.059 -1.391 0.000 0.894 271 L HN 0.228 nan 8.230 nan 0.000 0.432 272 Q N -0.254 119.341 119.800 -0.342 0.000 2.062 272 Q HA -0.305 4.036 4.340 0.001 0.000 0.209 272 Q C 2.363 178.408 176.000 0.077 0.000 0.996 272 Q CA 2.124 57.916 55.803 -0.018 0.000 0.859 272 Q CB -0.390 28.375 28.738 0.045 0.000 0.920 272 Q HN 0.600 nan 8.270 nan 0.000 0.415 273 A N 0.500 123.346 122.820 0.044 0.000 1.902 273 A HA -0.169 4.152 4.320 0.001 0.000 0.217 273 A C 2.023 179.670 177.584 0.105 0.000 1.181 273 A CA 1.249 53.327 52.037 0.067 0.000 0.623 273 A CB -0.585 18.435 19.000 0.032 0.000 0.818 273 A HN 0.323 nan 8.150 nan 0.000 0.443 274 I N -0.748 119.871 120.570 0.082 0.000 2.202 274 I HA -0.232 3.938 4.170 0.001 0.000 0.242 274 I C 2.550 178.734 176.117 0.112 0.000 1.091 274 I CA 1.670 63.026 61.300 0.093 0.000 1.368 274 I CB -0.292 37.763 38.000 0.092 0.000 1.058 274 I HN 0.520 nan 8.210 nan 0.000 0.410 275 E N 0.489 120.767 120.200 0.130 0.000 2.058 275 E HA -0.324 4.026 4.350 0.001 0.000 0.194 275 E C 2.337 179.025 176.600 0.148 0.000 0.997 275 E CA 1.441 57.935 56.400 0.158 0.000 0.801 275 E CB -0.173 29.705 29.700 0.297 0.000 0.746 275 E HN 0.512 nan 8.360 nan 0.000 0.450 276 H N 0.297 119.427 119.070 0.100 0.000 2.290 276 H HA -0.158 4.398 4.556 0.001 0.000 0.298 276 H C 2.058 177.457 175.328 0.119 0.000 1.087 276 H CA 2.080 58.187 56.048 0.097 0.000 1.291 276 H CB 0.124 29.927 29.762 0.068 0.000 1.369 276 H HN 0.197 nan 8.280 nan 0.000 0.492 277 E N 0.577 120.928 120.200 0.251 0.000 2.106 277 E HA -0.066 4.284 4.350 0.001 0.000 0.192 277 E C 2.712 179.371 176.600 0.098 0.000 0.984 277 E CA 0.749 57.257 56.400 0.179 0.000 0.806 277 E CB -0.342 29.444 29.700 0.144 0.000 0.750 277 E HN 0.493 nan 8.360 nan 0.000 0.458 278 L N 0.216 121.486 121.223 0.077 0.000 2.141 278 L HA -0.170 4.170 4.340 0.001 0.000 0.209 278 L C 2.709 179.585 176.870 0.010 0.000 1.094 278 L CA 1.387 56.247 54.840 0.034 0.000 0.763 278 L CB -0.655 41.417 42.059 0.021 0.000 0.908 278 L HN 0.377 nan 8.230 nan 0.000 0.437 279 H N 0.697 119.713 119.070 -0.091 0.000 2.270 279 H HA -0.168 4.388 4.556 0.001 0.000 0.299 279 H C 1.932 177.227 175.328 -0.056 0.000 1.077 279 H CA 1.721 57.721 56.048 -0.080 0.000 1.294 279 H CB 0.274 30.012 29.762 -0.039 0.000 1.371 279 H HN 0.276 nan 8.280 nan 0.000 0.491 280 E N 0.871 121.109 120.200 0.062 0.000 2.160 280 E HA -0.125 4.225 4.350 0.001 0.000 0.195 280 E C 2.376 178.966 176.600 -0.017 0.000 0.991 280 E CA 0.548 56.963 56.400 0.026 0.000 0.810 280 E CB -0.204 29.535 29.700 0.065 0.000 0.742 280 E HN 0.546 nan 8.360 nan 0.000 0.466 281 L N 0.113 121.330 121.223 -0.011 0.000 2.627 281 L HA 0.109 4.450 4.340 0.001 0.000 0.233 281 L C 1.140 177.983 176.870 -0.045 0.000 1.144 281 L CA 0.251 55.082 54.840 -0.016 0.000 0.892 281 L CB -0.510 41.552 42.059 0.006 0.000 1.039 281 L HN 0.133 nan 8.230 nan 0.000 0.442 282 G N 0.749 109.489 108.800 -0.100 0.000 2.283 282 G HA2 -0.297 3.664 3.960 0.001 0.000 0.280 282 G HA3 -0.297 3.664 3.960 0.001 0.000 0.280 282 G C 0.612 175.473 174.900 -0.065 0.000 1.029 282 G CA 0.407 45.441 45.100 -0.110 0.000 0.840 282 G HN 0.445 nan 8.290 nan 0.000 0.505 283 L N -1.562 119.629 121.223 -0.053 0.000 2.640 283 L HA 0.357 4.697 4.340 0.001 0.000 0.230 283 L C 0.803 177.662 176.870 -0.019 0.000 1.123 283 L CA -0.365 54.462 54.840 -0.022 0.000 0.900 283 L CB 0.023 42.081 42.059 -0.003 0.000 1.146 283 L HN 0.136 nan 8.230 nan 0.000 0.484 284 L N 0.135 121.329 121.223 -0.048 0.000 2.375 284 L HA 0.390 4.731 4.340 0.001 0.000 0.268 284 L C 0.031 176.911 176.870 0.017 0.000 1.058 284 L CA -0.298 54.522 54.840 -0.034 0.000 0.803 284 L CB 1.242 43.198 42.059 -0.173 0.000 1.212 284 L HN -0.023 nan 8.230 nan 0.000 0.451 285 K N 1.191 121.635 120.400 0.073 0.000 2.259 285 K HA 0.327 4.648 4.320 0.001 0.000 0.252 285 K C -0.848 175.838 176.600 0.143 0.000 0.936 285 K CA -0.732 55.606 56.287 0.085 0.000 0.810 285 K CB 1.262 33.802 32.500 0.068 0.000 1.143 285 K HN 0.533 nan 8.250 nan 0.000 0.427 286 D N 2.032 122.500 120.400 0.115 0.000 2.708 286 D HA -0.218 4.422 4.640 0.001 0.000 0.236 286 D C -0.618 175.789 176.300 0.178 0.000 1.146 286 D CA 1.221 55.293 54.000 0.121 0.000 0.662 286 D CB -1.012 39.852 40.800 0.107 0.000 1.059 286 D HN 0.557 nan 8.370 nan 0.000 0.428 287 H N -0.030 119.083 119.070 0.072 0.000 2.658 287 H HA 0.419 4.976 4.556 0.001 0.000 0.337 287 H C -0.691 174.712 175.328 0.124 0.000 1.009 287 H CA -0.243 55.850 56.048 0.074 0.000 1.231 287 H CB 1.513 31.327 29.762 0.086 0.000 1.508 287 H HN 0.072 nan 8.280 nan 0.000 0.517 288 S N 4.800 120.284 115.700 -0.361 0.000 2.537 288 S HA 0.271 4.741 4.470 0.001 0.000 0.301 288 S C 1.419 175.666 174.600 -0.588 0.000 1.092 288 S CA -0.926 57.108 58.200 -0.278 0.000 1.048 288 S CB 1.438 64.563 63.200 -0.125 0.000 1.053 288 S HN 0.674 nan 8.310 nan 0.000 0.501 289 L N 0.839 121.736 121.223 -0.543 0.000 2.187 289 L HA -0.103 4.237 4.340 0.001 0.000 0.213 289 L C 2.713 179.440 176.870 -0.238 0.000 1.100 289 L CA 1.768 56.347 54.840 -0.436 0.000 0.765 289 L CB -0.579 41.242 42.059 -0.396 0.000 0.904 289 L HN 0.870 nan 8.230 nan 0.000 0.437 290 E N 0.856 120.943 120.200 -0.188 0.000 2.150 290 E HA -0.119 4.232 4.350 0.001 0.000 0.193 290 E C 1.552 178.080 176.600 -0.119 0.000 0.985 290 E CA 1.166 57.499 56.400 -0.112 0.000 0.814 290 E CB -0.031 29.624 29.700 -0.075 0.000 0.752 290 E HN 0.267 nan 8.360 nan 0.000 0.466 291 G N 1.043 109.729 108.800 -0.189 0.000 4.291 291 G HA2 0.133 4.094 3.960 0.001 0.000 0.304 291 G HA3 0.133 4.094 3.960 0.001 0.000 0.304 291 G C -0.561 174.176 174.900 -0.272 0.000 1.264 291 G CA -0.561 44.440 45.100 -0.164 0.000 1.039 291 G HN 0.184 nan 8.290 nan 0.000 0.578 292 R N -1.092 119.251 120.500 -0.260 0.000 2.679 292 R HA 0.166 4.507 4.340 0.001 0.000 0.268 292 R C 0.202 176.447 176.300 -0.092 0.000 1.044 292 R CA -0.221 55.723 56.100 -0.260 0.000 1.105 292 R CB 0.553 30.819 30.300 -0.057 0.000 0.989 292 R HN 0.148 nan 8.270 nan 0.000 0.447 293 Y N 0.770 121.104 120.300 0.057 0.000 2.220 293 Y HA 0.066 4.616 4.550 0.001 0.000 0.291 293 Y C 0.515 176.269 175.900 -0.244 0.000 1.129 293 Y CA 0.229 58.238 58.100 -0.153 0.000 1.161 293 Y CB -0.151 38.154 38.460 -0.259 0.000 0.997 293 Y HN 0.382 nan 8.280 nan 0.000 0.522 294 F N 2.151 122.306 119.950 0.341 0.000 2.334 294 F HA 0.323 4.850 4.527 0.000 0.000 0.365 294 F C 0.190 176.168 175.800 0.297 0.000 1.124 294 F CA -1.159 56.965 58.000 0.206 0.000 1.166 294 F CB 0.268 39.109 39.000 -0.265 0.000 1.355 294 F HN -0.122 nan 8.300 nan 0.000 0.532 295 Q N 2.706 122.818 119.800 0.520 0.000 2.256 295 Q HA 0.142 4.482 4.340 0.001 0.000 0.254 295 Q C 0.325 176.569 176.000 0.406 0.000 0.916 295 Q CA -0.344 55.699 55.803 0.400 0.000 0.932 295 Q CB 1.062 30.047 28.738 0.412 0.000 1.207 295 Q HN 0.563 nan 8.270 nan 0.000 0.426 296 N N 3.114 122.007 118.700 0.322 0.000 2.961 296 N HA -0.139 4.601 4.740 0.001 0.000 0.319 296 N C -0.653 174.980 175.510 0.206 0.000 1.277 296 N CA 0.679 53.871 53.050 0.236 0.000 1.125 296 N CB -0.669 37.920 38.487 0.170 0.000 1.406 296 N HN 0.429 nan 8.380 nan 0.000 0.572 297 Y N -1.749 118.547 120.300 -0.007 0.000 2.519 297 Y HA 0.356 4.906 4.550 0.001 0.000 0.336 297 Y C -0.720 175.069 175.900 -0.185 0.000 1.089 297 Y CA -1.474 56.580 58.100 -0.077 0.000 1.025 297 Y CB 0.560 38.994 38.460 -0.044 0.000 1.318 297 Y HN 0.012 nan 8.280 nan 0.000 0.452 298 S N 3.447 119.134 115.700 -0.022 0.000 2.687 298 S HA 0.663 5.134 4.470 0.001 0.000 0.283 298 S C -1.649 172.917 174.600 -0.056 0.000 1.170 298 S CA -0.474 57.625 58.200 -0.167 0.000 1.008 298 S CB 1.617 64.776 63.200 -0.069 0.000 1.026 298 S HN 0.896 nan 8.310 nan 0.000 0.541 299 Y N 0.346 120.474 120.300 -0.288 0.000 2.317 299 Y HA 0.518 5.068 4.550 0.000 0.000 0.325 299 Y C 0.824 176.692 175.900 -0.053 0.000 1.066 299 Y CA -0.477 57.513 58.100 -0.184 0.000 1.203 299 Y CB 1.097 39.263 38.460 -0.489 0.000 1.127 299 Y HN 0.855 nan 8.280 nan 0.000 0.451 300 G N 2.625 111.376 108.800 -0.081 0.000 2.422 300 G HA2 0.076 4.036 3.960 0.001 0.000 0.218 300 G HA3 0.076 4.036 3.960 0.001 0.000 0.218 300 G C 0.818 175.790 174.900 0.120 0.000 1.140 300 G CA 0.810 45.920 45.100 0.017 0.000 0.775 300 G HN 0.846 nan 8.290 nan 0.000 0.545 301 G N -1.052 107.850 108.800 0.170 0.000 3.134 301 G HA2 0.521 4.482 3.960 0.001 0.000 0.158 301 G HA3 0.521 4.482 3.960 0.001 0.000 0.158 301 G C -1.069 174.082 174.900 0.419 0.000 1.334 301 G CA 0.366 45.622 45.100 0.259 0.000 1.001 301 G HN 0.534 nan 8.290 nan 0.000 0.600 302 V N -0.302 119.839 119.914 0.379 0.000 3.049 302 V HA 0.511 4.631 4.120 0.001 0.000 0.309 302 V C -0.857 175.392 176.094 0.258 0.000 1.148 302 V CA -0.688 61.796 62.300 0.307 0.000 0.990 302 V CB 1.984 34.013 31.823 0.344 0.000 1.039 302 V HN 0.566 nan 8.190 nan 0.000 0.430 303 I N 2.091 122.749 120.570 0.147 0.000 2.336 303 I HA 0.326 4.496 4.170 0.001 0.000 0.292 303 I C 0.016 176.307 176.117 0.290 0.000 0.991 303 I CA -0.611 60.790 61.300 0.169 0.000 1.227 303 I CB 1.674 39.717 38.000 0.072 0.000 1.366 303 I HN 0.604 nan 8.210 nan 0.000 0.466 304 Q N 5.129 125.060 119.800 0.220 0.000 2.274 304 Q HA 0.106 4.447 4.340 0.001 0.000 0.280 304 Q C -0.721 175.456 176.000 0.295 0.000 1.047 304 Q CA 0.868 56.822 55.803 0.252 0.000 0.907 304 Q CB 0.953 29.903 28.738 0.354 0.000 1.171 304 Q HN 0.526 nan 8.270 nan 0.000 0.381 305 D N 0.221 120.796 120.400 0.292 0.000 2.792 305 D HA 0.084 4.724 4.640 0.001 0.000 0.335 305 D C -0.283 176.112 176.300 0.159 0.000 1.353 305 D CA -0.480 53.696 54.000 0.293 0.000 0.839 305 D CB 0.798 41.806 40.800 0.347 0.000 1.396 305 D HN 0.190 nan 8.370 nan 0.000 0.479 306 D N -0.832 119.625 120.400 0.094 0.000 2.311 306 D HA -0.149 4.491 4.640 0.001 0.000 0.212 306 D C 1.473 177.733 176.300 -0.067 0.000 0.972 306 D CA 1.163 55.071 54.000 -0.153 0.000 0.887 306 D CB -0.284 40.286 40.800 -0.384 0.000 0.915 306 D HN 0.558 nan 8.370 nan 0.000 0.497 307 H N -0.808 118.178 119.070 -0.140 0.000 2.495 307 H HA 0.025 4.581 4.556 0.001 0.000 0.287 307 H C 2.053 177.391 175.328 0.017 0.000 1.033 307 H CA 0.121 56.131 56.048 -0.064 0.000 1.307 307 H CB 0.003 29.621 29.762 -0.239 0.000 1.401 307 H HN 0.011 nan 8.280 nan 0.000 0.555 308 I N 1.850 122.048 120.570 -0.620 0.000 2.118 308 I HA -0.149 4.021 4.170 0.001 0.000 0.241 308 I C -0.453 175.497 176.117 -0.277 0.000 1.070 308 I CA 1.132 62.126 61.300 -0.509 0.000 1.327 308 I CB -1.861 35.919 38.000 -0.368 0.000 1.034 308 I HN 0.327 nan 8.210 nan 0.000 0.405 309 P HA -0.120 nan 4.420 nan 0.000 0.222 309 P C 1.733 178.759 177.300 -0.457 0.000 1.147 309 P CA 1.430 64.299 63.100 -0.383 0.000 0.790 309 P CB -0.096 31.294 31.700 -0.517 0.000 0.780 310 F N -1.489 118.356 119.950 -0.176 0.000 2.179 310 F HA 0.029 4.557 4.527 0.001 0.000 0.292 310 F C 2.242 177.960 175.800 -0.136 0.000 1.089 310 F CA 0.388 58.314 58.000 -0.124 0.000 1.295 310 F CB -1.364 37.591 39.000 -0.075 0.000 1.041 310 F HN -0.221 nan 8.300 nan 0.000 0.487 311 L N 0.864 122.093 121.223 0.009 0.000 1.990 311 L HA -0.225 4.115 4.340 0.001 0.000 0.213 311 L C 2.408 179.215 176.870 -0.105 0.000 1.072 311 L CA 1.888 56.656 54.840 -0.119 0.000 0.755 311 L CB -0.516 41.402 42.059 -0.234 0.000 0.889 311 L HN 0.014 nan 8.230 nan 0.000 0.432 312 R N -0.772 119.656 120.500 -0.121 0.000 2.193 312 R HA -0.102 4.239 4.340 0.001 0.000 0.229 312 R C 1.727 177.977 176.300 -0.084 0.000 1.110 312 R CA 1.127 57.166 56.100 -0.103 0.000 0.988 312 R CB -0.288 29.938 30.300 -0.122 0.000 0.871 312 R HN 0.444 nan 8.270 nan 0.000 0.458 313 R N -0.547 119.902 120.500 -0.084 0.000 2.359 313 R HA 0.113 4.453 4.340 0.001 0.000 0.231 313 R C 0.711 177.007 176.300 -0.007 0.000 0.913 313 R CA 0.462 56.528 56.100 -0.058 0.000 1.075 313 R CB 0.960 31.201 30.300 -0.097 0.000 1.087 313 R HN 0.341 nan 8.270 nan 0.000 0.515 314 G N 0.677 109.470 108.800 -0.012 0.000 2.157 314 G HA2 -0.243 3.718 3.960 0.001 0.000 0.239 314 G HA3 -0.243 3.718 3.960 0.001 0.000 0.239 314 G C 0.167 175.082 174.900 0.025 0.000 0.982 314 G CA -0.140 44.964 45.100 0.006 0.000 0.650 314 G HN 0.128 nan 8.290 nan 0.000 0.527 315 V N 1.799 121.737 119.914 0.040 0.000 2.555 315 V HA 0.379 4.499 4.120 0.001 0.000 0.286 315 V C -1.368 174.726 176.094 -0.000 0.000 1.044 315 V CA -1.062 61.274 62.300 0.060 0.000 1.026 315 V CB 1.278 33.178 31.823 0.127 0.000 0.981 315 V HN 0.127 nan 8.190 nan 0.000 0.480 316 P HA 0.294 nan 4.420 nan 0.000 0.275 316 P C -0.939 176.354 177.300 -0.011 0.000 1.227 316 P CA -0.033 63.075 63.100 0.013 0.000 0.781 316 P CB 0.843 32.606 31.700 0.104 0.000 0.906 317 V N 4.434 124.320 119.914 -0.048 0.000 2.656 317 V HA 0.334 4.454 4.120 0.001 0.000 0.307 317 V C -0.487 175.741 176.094 0.222 0.000 1.051 317 V CA -0.645 61.656 62.300 0.001 0.000 0.893 317 V CB 2.012 33.769 31.823 -0.109 0.000 0.999 317 V HN 0.313 nan 8.190 nan 0.000 0.426 318 L N 4.379 125.713 121.223 0.186 0.000 2.295 318 L HA 0.464 4.804 4.340 0.001 0.000 0.281 318 L C -0.168 176.852 176.870 0.249 0.000 1.018 318 L CA -0.023 54.980 54.840 0.271 0.000 0.841 318 L CB 0.676 42.798 42.059 0.104 0.000 1.218 318 L HN 0.733 nan 8.230 nan 0.000 0.424 319 H N 6.066 125.269 119.070 0.221 0.000 2.872 319 H HA 0.302 4.858 4.556 0.001 0.000 0.273 319 H C -0.505 174.928 175.328 0.174 0.000 1.205 319 H CA -0.605 55.455 56.048 0.020 0.000 1.342 319 H CB 0.617 30.154 29.762 -0.374 0.000 1.469 319 H HN 0.541 nan 8.280 nan 0.000 0.487 320 L N 8.114 129.459 121.223 0.203 0.000 2.466 320 L HA 0.244 4.585 4.340 0.001 0.000 0.248 320 L C -0.233 176.788 176.870 0.250 0.000 1.240 320 L CA 0.065 54.958 54.840 0.088 0.000 1.180 320 L CB -0.269 41.689 42.059 -0.169 0.000 1.413 320 L HN 0.582 nan 8.230 nan 0.000 0.406 321 I N 2.170 122.877 120.570 0.228 0.000 2.509 321 I HA 0.534 4.704 4.170 0.001 0.000 0.293 321 I C -2.441 173.795 176.117 0.198 0.000 1.020 321 I CA -2.277 59.075 61.300 0.086 0.000 1.088 321 I CB 3.137 40.873 38.000 -0.440 0.000 1.267 321 I HN 0.095 nan 8.210 nan 0.000 0.430 322 P HA 0.238 nan 4.420 nan 0.000 0.277 322 P C -1.546 175.745 177.300 -0.015 0.000 1.240 322 P CA -0.461 62.462 63.100 -0.295 0.000 0.798 322 P CB 1.186 32.639 31.700 -0.411 0.000 0.979 323 S N 1.675 117.338 115.700 -0.061 0.000 2.672 323 S HA 0.539 5.010 4.470 0.001 0.000 0.291 323 S C -2.720 171.881 174.600 0.003 0.000 1.145 323 S CA -1.762 56.435 58.200 -0.004 0.000 1.013 323 S CB 0.507 63.713 63.200 0.010 0.000 1.017 323 S HN 0.225 nan 8.310 nan 0.000 0.487 324 P HA 0.244 nan 4.420 nan 0.000 0.272 324 P C -0.253 177.063 177.300 0.027 0.000 1.230 324 P CA -0.420 62.629 63.100 -0.086 0.000 0.788 324 P CB 0.249 31.901 31.700 -0.081 0.000 0.949 325 F N 0.319 120.136 119.950 -0.221 0.000 2.535 325 F HA 0.184 4.711 4.527 0.000 0.000 0.332 325 F C -1.284 174.454 175.800 -0.103 0.000 1.208 325 F CA -2.028 55.828 58.000 -0.240 0.000 1.330 325 F CB -2.020 36.679 39.000 -0.502 0.000 1.167 325 F HN 0.195 nan 8.300 nan 0.000 0.597 326 P HA 0.007 nan 4.420 nan 0.000 0.266 326 P C 0.533 177.943 177.300 0.184 0.000 1.193 326 P CA 0.278 63.460 63.100 0.137 0.000 0.770 326 P CB 0.431 32.221 31.700 0.150 0.000 0.836 327 E N 1.042 121.320 120.200 0.129 0.000 2.209 327 E HA -0.146 4.204 4.350 0.001 0.000 0.196 327 E C 1.333 178.033 176.600 0.168 0.000 0.993 327 E CA 1.113 57.589 56.400 0.127 0.000 0.819 327 E CB -0.109 29.641 29.700 0.084 0.000 0.745 327 E HN 0.353 nan 8.360 nan 0.000 0.477 328 V N -1.936 118.085 119.914 0.178 0.000 3.646 328 V HA 0.041 4.161 4.120 0.001 0.000 0.277 328 V C 0.406 176.658 176.094 0.263 0.000 1.274 328 V CA -0.461 61.946 62.300 0.179 0.000 1.164 328 V CB -1.209 30.698 31.823 0.140 0.000 0.926 328 V HN 0.236 nan 8.190 nan 0.000 0.442 329 W N 2.748 124.120 121.300 0.119 0.000 2.385 329 W HA 0.132 4.792 4.660 0.000 0.000 0.336 329 W C 1.063 177.713 176.519 0.218 0.000 1.351 329 W CA 1.102 58.529 57.345 0.138 0.000 1.295 329 W CB -0.738 28.763 29.460 0.068 0.000 1.239 329 W HN 0.601 nan 8.180 nan 0.000 0.565 330 H N 2.247 121.069 119.070 -0.412 0.000 2.820 330 H HA -0.237 4.320 4.556 0.001 0.000 0.295 330 H C 0.416 175.501 175.328 -0.405 0.000 1.187 330 H CA 0.781 56.467 56.048 -0.604 0.000 1.144 330 H CB -1.631 27.421 29.762 -1.182 0.000 1.354 330 H HN 0.497 nan 8.280 nan 0.000 0.395 331 T N -3.976 110.576 114.554 -0.002 0.000 2.888 331 T HA 0.441 4.792 4.350 0.001 0.000 0.288 331 T C 1.210 175.980 174.700 0.117 0.000 1.063 331 T CA -1.152 60.872 62.100 -0.127 0.000 1.010 331 T CB 1.604 70.427 68.868 -0.075 0.000 1.214 331 T HN -0.021 nan 8.240 nan 0.000 0.533 332 M N 0.777 120.398 119.600 0.035 0.000 2.549 332 M HA 0.037 4.517 4.480 0.001 0.000 0.260 332 M C 0.730 177.102 176.300 0.120 0.000 1.076 332 M CA 0.829 56.225 55.300 0.160 0.000 1.090 332 M CB -1.265 31.473 32.600 0.229 0.000 1.418 332 M HN 0.631 nan 8.290 nan 0.000 0.486 333 D N 0.209 120.671 120.400 0.104 0.000 2.363 333 D HA -0.055 4.585 4.640 0.001 0.000 0.226 333 D C 0.274 176.619 176.300 0.074 0.000 1.020 333 D CA 0.458 54.510 54.000 0.087 0.000 0.892 333 D CB -0.151 40.701 40.800 0.088 0.000 0.900 333 D HN 0.256 nan 8.370 nan 0.000 0.531 334 D N 1.598 122.045 120.400 0.078 0.000 2.551 334 D HA 0.017 4.658 4.640 0.001 0.000 0.223 334 D C -0.258 175.993 176.300 -0.083 0.000 1.144 334 D CA -0.273 53.749 54.000 0.037 0.000 1.025 334 D CB -0.556 40.315 40.800 0.118 0.000 1.085 334 D HN 0.080 nan 8.370 nan 0.000 0.506 335 N N -0.340 118.343 118.700 -0.027 0.000 2.761 335 N HA 0.152 4.892 4.740 0.001 0.000 0.283 335 N C 0.799 176.311 175.510 0.003 0.000 1.377 335 N CA -0.793 52.232 53.050 -0.041 0.000 0.791 335 N CB 0.593 39.074 38.487 -0.010 0.000 1.540 335 N HN 0.010 nan 8.380 nan 0.000 0.539 336 E N -0.707 119.503 120.200 0.017 0.000 2.110 336 E HA -0.203 4.147 4.350 0.001 0.000 0.193 336 E C 0.406 177.108 176.600 0.170 0.000 0.988 336 E CA 1.250 57.705 56.400 0.092 0.000 0.804 336 E CB 0.088 29.859 29.700 0.119 0.000 0.745 336 E HN 0.512 nan 8.360 nan 0.000 0.458 337 E N 0.624 120.893 120.200 0.114 0.000 2.204 337 E HA -0.111 4.239 4.350 0.001 0.000 0.194 337 E C 1.323 177.986 176.600 0.105 0.000 0.989 337 E CA 0.578 57.042 56.400 0.107 0.000 0.824 337 E CB -0.241 29.502 29.700 0.071 0.000 0.756 337 E HN 0.290 nan 8.360 nan 0.000 0.477 338 N N 0.239 118.997 118.700 0.096 0.000 2.398 338 N HA 0.038 4.779 4.740 0.001 0.000 0.188 338 N C 0.437 176.013 175.510 0.110 0.000 1.122 338 N CA 0.087 53.191 53.050 0.090 0.000 0.866 338 N CB 0.413 38.946 38.487 0.076 0.000 0.970 338 N HN 0.181 nan 8.380 nan 0.000 0.462 339 L N 0.404 121.720 121.223 0.155 0.000 2.464 339 L HA 0.134 4.474 4.340 0.001 0.000 0.264 339 L C 0.238 177.245 176.870 0.228 0.000 1.199 339 L CA -0.092 54.870 54.840 0.203 0.000 0.818 339 L CB 0.361 42.594 42.059 0.290 0.000 1.102 339 L HN -0.082 nan 8.230 nan 0.000 0.473 340 D N -0.290 120.239 120.400 0.216 0.000 2.462 340 D HA 0.092 4.732 4.640 0.001 0.000 0.245 340 D C 0.689 177.114 176.300 0.208 0.000 1.122 340 D CA -0.336 53.763 54.000 0.165 0.000 0.864 340 D CB 1.134 42.002 40.800 0.112 0.000 1.098 340 D HN 0.534 nan 8.370 nan 0.000 0.541 341 E N 1.778 122.069 120.200 0.152 0.000 2.049 341 E HA -0.218 4.132 4.350 0.001 0.000 0.198 341 E C 1.175 177.859 176.600 0.139 0.000 1.007 341 E CA 1.271 57.745 56.400 0.123 0.000 0.809 341 E CB 0.240 29.825 29.700 -0.192 0.000 0.749 341 E HN 0.442 nan 8.360 nan 0.000 0.450 342 S N -0.160 115.599 115.700 0.098 0.000 2.370 342 S HA -0.150 4.321 4.470 0.001 0.000 0.226 342 S C 2.019 176.721 174.600 0.170 0.000 1.033 342 S CA 1.627 59.900 58.200 0.122 0.000 1.011 342 S CB -0.449 62.821 63.200 0.115 0.000 0.852 342 S HN 0.378 nan 8.310 nan 0.000 0.457 343 T N 2.615 117.267 114.554 0.164 0.000 2.684 343 T HA -0.046 4.304 4.350 0.001 0.000 0.267 343 T C 1.736 176.478 174.700 0.070 0.000 1.036 343 T CA 1.350 63.521 62.100 0.119 0.000 1.148 343 T CB -0.454 68.428 68.868 0.024 0.000 0.863 343 T HN 0.345 nan 8.240 nan 0.000 0.436 344 I N 1.046 121.685 120.570 0.116 0.000 2.202 344 I HA -0.135 4.035 4.170 0.001 0.000 0.242 344 I C 2.518 178.714 176.117 0.131 0.000 1.091 344 I CA 1.270 62.642 61.300 0.119 0.000 1.368 344 I CB -0.398 37.706 38.000 0.173 0.000 1.058 344 I HN 0.150 nan 8.210 nan 0.000 0.410 345 D N 1.209 121.703 120.400 0.157 0.000 2.104 345 D HA -0.200 4.440 4.640 0.001 0.000 0.194 345 D C 1.924 178.301 176.300 0.129 0.000 0.994 345 D CA 1.528 55.610 54.000 0.137 0.000 0.830 345 D CB -0.108 40.767 40.800 0.124 0.000 0.959 345 D HN 0.172 nan 8.370 nan 0.000 0.452 346 N N -0.115 118.679 118.700 0.157 0.000 2.084 346 N HA -0.105 4.636 4.740 0.001 0.000 0.190 346 N C 2.074 177.703 175.510 0.198 0.000 1.030 346 N CA 0.585 53.748 53.050 0.188 0.000 0.849 346 N CB -0.460 38.216 38.487 0.316 0.000 1.012 346 N HN 0.307 nan 8.380 nan 0.000 0.423 347 L N 1.035 122.359 121.223 0.169 0.000 2.083 347 L HA -0.155 4.186 4.340 0.001 0.000 0.209 347 L C 1.868 178.804 176.870 0.109 0.000 1.083 347 L CA 0.852 55.776 54.840 0.140 0.000 0.752 347 L CB -0.483 41.609 42.059 0.054 0.000 0.899 347 L HN 0.129 nan 8.230 nan 0.000 0.433 348 N N 0.572 119.329 118.700 0.095 0.000 2.061 348 N HA -0.205 4.535 4.740 0.001 0.000 0.193 348 N C 1.759 177.322 175.510 0.089 0.000 1.030 348 N CA 1.458 54.557 53.050 0.082 0.000 0.856 348 N CB -0.205 38.333 38.487 0.084 0.000 1.023 348 N HN 0.366 nan 8.380 nan 0.000 0.424 349 K N 0.464 120.922 120.400 0.097 0.000 2.026 349 K HA -0.015 4.305 4.320 0.001 0.000 0.208 349 K C 2.173 178.834 176.600 0.101 0.000 1.048 349 K CA 0.882 57.224 56.287 0.090 0.000 0.929 349 K CB -0.181 32.367 32.500 0.081 0.000 0.713 349 K HN 0.165 nan 8.250 nan 0.000 0.439 350 I N 0.850 121.493 120.570 0.122 0.000 2.226 350 I HA -0.266 3.905 4.170 0.001 0.000 0.245 350 I C 2.327 178.513 176.117 0.115 0.000 1.100 350 I CA 0.736 62.112 61.300 0.128 0.000 1.374 350 I CB -0.140 37.975 38.000 0.193 0.000 1.057 350 I HN 0.110 nan 8.210 nan 0.000 0.413 351 L N 0.361 121.637 121.223 0.090 0.000 2.072 351 L HA -0.191 4.149 4.340 0.001 0.000 0.205 351 L C 2.455 179.408 176.870 0.139 0.000 1.079 351 L CA 1.775 56.657 54.840 0.071 0.000 0.752 351 L CB -0.554 41.514 42.059 0.016 0.000 0.906 351 L HN 0.194 nan 8.230 nan 0.000 0.436 352 Q N -1.256 118.611 119.800 0.113 0.000 2.124 352 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 352 Q C 2.188 178.263 176.000 0.125 0.000 0.977 352 Q CA 1.792 57.661 55.803 0.111 0.000 0.850 352 Q CB -0.182 28.610 28.738 0.089 0.000 0.901 352 Q HN 0.446 nan 8.270 nan 0.000 0.429 353 V N 0.453 120.443 119.914 0.126 0.000 2.307 353 V HA -0.247 3.873 4.120 0.001 0.000 0.245 353 V C 1.866 178.045 176.094 0.141 0.000 1.045 353 V CA 1.762 64.130 62.300 0.114 0.000 1.024 353 V CB -0.592 31.291 31.823 0.100 0.000 0.651 353 V HN 0.350 nan 8.190 nan 0.000 0.449 354 F N 0.559 120.535 119.950 0.044 0.000 2.120 354 F HA -0.244 4.283 4.527 0.001 0.000 0.300 354 F C 2.188 178.043 175.800 0.091 0.000 1.095 354 F CA 2.083 60.121 58.000 0.063 0.000 1.249 354 F CB -0.192 38.808 39.000 -0.000 0.000 0.995 354 F HN -0.032 nan 8.300 nan 0.000 0.480 355 V N 0.577 120.641 119.914 0.250 0.000 2.323 355 V HA -0.280 3.841 4.120 0.001 0.000 0.244 355 V C 2.400 178.552 176.094 0.097 0.000 1.041 355 V CA 1.845 64.245 62.300 0.167 0.000 1.025 355 V CB -0.615 31.306 31.823 0.163 0.000 0.656 355 V HN 0.367 nan 8.190 nan 0.000 0.451 356 L N -0.223 121.053 121.223 0.088 0.000 2.012 356 L HA -0.226 4.114 4.340 0.001 0.000 0.210 356 L C 2.597 179.507 176.870 0.067 0.000 1.073 356 L CA 1.872 56.757 54.840 0.074 0.000 0.748 356 L CB -0.708 41.388 42.059 0.062 0.000 0.891 356 L HN 0.402 nan 8.230 nan 0.000 0.431 357 E N -0.887 119.328 120.200 0.024 0.000 2.077 357 E HA -0.267 4.083 4.350 0.001 0.000 0.193 357 E C 2.067 178.705 176.600 0.063 0.000 0.989 357 E CA 1.444 57.844 56.400 -0.001 0.000 0.800 357 E CB -0.236 29.440 29.700 -0.040 0.000 0.746 357 E HN 0.433 nan 8.360 nan 0.000 0.452 358 Y N 1.151 121.368 120.300 -0.138 0.000 2.145 358 Y HA -0.175 4.376 4.550 0.001 0.000 0.286 358 Y C 1.953 177.966 175.900 0.188 0.000 1.145 358 Y CA 1.413 59.469 58.100 -0.074 0.000 1.148 358 Y CB 0.062 38.272 38.460 -0.417 0.000 0.981 358 Y HN -0.051 nan 8.280 nan 0.000 0.507 359 L N -0.899 120.489 121.223 0.275 0.000 2.554 359 L HA -0.063 4.277 4.340 0.001 0.000 0.226 359 L C -0.031 176.960 176.870 0.202 0.000 1.137 359 L CA 0.604 55.549 54.840 0.176 0.000 0.863 359 L CB -0.632 41.491 42.059 0.107 0.000 0.985 359 L HN 0.385 nan 8.230 nan 0.000 0.451 360 H N -0.584 118.507 119.070 0.035 0.000 2.819 360 H HA -0.124 4.432 4.556 0.001 0.000 0.315 360 H C -0.084 175.248 175.328 0.007 0.000 1.242 360 H CA -0.250 55.802 56.048 0.007 0.000 1.157 360 H CB -1.584 28.181 29.762 0.005 0.000 1.451 360 H HN 0.294 nan 8.280 nan 0.000 0.430 361 L N 0.000 121.290 121.223 0.112 0.000 2.949 361 L HA 0.000 4.340 4.340 0.001 0.000 0.249 361 L CA 0.000 54.879 54.840 0.064 0.000 0.813 361 L CB 0.000 42.091 42.059 0.054 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502