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 1ll0_1_G DATA FIRST_RESID -1 DATA SEQUENCE MXTDQAFVTL TTNDAYAKGA LVLGSSLKQH RTSRRLAVLT TPQVSDTMRK DATA SEQUENCE ALEIVFDEVI TVDILDSGDS AHLTLMKRPE LGVTLTKLHC WSLTQYSKCV DATA SEQUENCE FMDADTLVLA NIDDLFEREE LSAAPDPGWP DCFNSGVFVY QPSVETYNQL DATA SEQUENCE LHVASEQGSF DGGDQGLLNT FFNSWATTDI RKHLPFIYNL SSISIYSYLP DATA SEQUENCE AFKAFGANAK VVHFLGQTKP WNYTYDTKTK SVRSEXXXXX MTHPQFLNVW DATA SEQUENCE WDIFTTSVVP LLQQFGLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 -1 M CA 0.000 55.240 55.300 -0.099 0.000 0.988 -1 M CB 0.000 32.518 32.600 -0.137 0.000 1.302 2 D N 0.476 120.906 120.400 0.050 0.000 2.513 2 D HA 0.179 4.819 4.640 -0.000 0.000 0.222 2 D C 0.150 176.557 176.300 0.178 0.000 1.210 2 D CA -0.169 53.882 54.000 0.085 0.000 0.825 2 D CB 0.383 41.179 40.800 -0.008 0.000 1.037 2 D HN 0.510 nan 8.370 nan 0.000 0.506 3 Q N 0.292 120.128 119.800 0.059 0.000 2.337 3 Q HA 0.750 5.090 4.340 -0.000 0.000 0.270 3 Q C -1.183 174.670 176.000 -0.245 0.000 1.043 3 Q CA -0.901 54.793 55.803 -0.182 0.000 0.794 3 Q CB 2.945 31.298 28.738 -0.641 0.000 1.281 3 Q HN 0.232 nan 8.270 nan 0.000 0.446 4 A N 1.735 124.389 122.820 -0.277 0.000 2.588 4 A HA 0.791 5.111 4.320 -0.000 0.000 0.290 4 A C -1.914 175.581 177.584 -0.147 0.000 1.136 4 A CA -0.624 51.256 52.037 -0.262 0.000 0.681 4 A CB 1.097 19.648 19.000 -0.747 0.000 1.282 4 A HN 0.555 nan 8.150 nan 0.000 0.421 5 F N 0.660 120.567 119.950 -0.070 0.000 2.404 5 F HA 0.545 5.072 4.527 -0.000 0.000 0.354 5 F C 0.124 175.844 175.800 -0.132 0.000 1.122 5 F CA -0.251 57.701 58.000 -0.079 0.000 1.080 5 F CB 2.020 40.978 39.000 -0.069 0.000 1.131 5 F HN 0.288 nan 8.300 nan 0.000 0.471 6 V N 2.534 122.398 119.914 -0.083 0.000 2.513 6 V HA 0.686 4.806 4.120 -0.000 0.000 0.299 6 V C -0.088 175.654 176.094 -0.587 0.000 1.035 6 V CA -0.531 61.674 62.300 -0.158 0.000 0.889 6 V CB 1.839 33.667 31.823 0.008 0.000 0.988 6 V HN 0.790 nan 8.190 nan 0.000 0.440 7 T N 3.702 117.999 114.554 -0.428 0.000 2.883 7 T HA 0.721 5.071 4.350 -0.000 0.000 0.296 7 T C -1.776 172.760 174.700 -0.274 0.000 1.117 7 T CA -0.425 61.331 62.100 -0.573 0.000 1.006 7 T CB 1.610 70.353 68.868 -0.208 0.000 1.191 7 T HN 0.549 nan 8.240 nan 0.000 0.508 8 L N 2.369 123.528 121.223 -0.106 0.000 2.346 8 L HA 0.839 5.179 4.340 -0.000 0.000 0.274 8 L C -0.487 176.376 176.870 -0.012 0.000 1.007 8 L CA -0.041 54.822 54.840 0.039 0.000 0.818 8 L CB 2.206 44.404 42.059 0.233 0.000 1.284 8 L HN 0.671 nan 8.230 nan 0.000 0.424 9 T N 1.774 116.291 114.554 -0.061 0.000 3.009 9 T HA 0.279 4.629 4.350 -0.000 0.000 0.346 9 T C 0.708 175.359 174.700 -0.082 0.000 1.092 9 T CA 0.201 62.259 62.100 -0.070 0.000 1.080 9 T CB 0.124 68.915 68.868 -0.129 0.000 1.037 9 T HN 0.845 nan 8.240 nan 0.000 0.487 10 T N 2.236 116.719 114.554 -0.119 0.000 3.113 10 T HA 0.139 4.489 4.350 -0.000 0.000 0.263 10 T C 0.657 175.308 174.700 -0.082 0.000 1.143 10 T CA 0.313 62.342 62.100 -0.118 0.000 1.090 10 T CB -0.537 68.218 68.868 -0.188 0.000 0.922 10 T HN 0.806 nan 8.240 nan 0.000 0.521 11 N N -1.023 117.643 118.700 -0.057 0.000 3.465 11 N HA 0.144 4.884 4.740 -0.000 0.000 0.244 11 N C -0.912 174.575 175.510 -0.037 0.000 1.454 11 N CA -0.564 52.470 53.050 -0.027 0.000 0.865 11 N CB 0.183 38.675 38.487 0.008 0.000 1.439 11 N HN -0.223 nan 8.380 nan 0.000 0.480 12 D N -0.369 120.003 120.400 -0.047 0.000 2.182 12 D HA -0.021 4.619 4.640 -0.000 0.000 0.201 12 D C 1.737 177.938 176.300 -0.164 0.000 0.986 12 D CA 2.155 56.105 54.000 -0.084 0.000 0.847 12 D CB -0.276 40.493 40.800 -0.052 0.000 0.942 12 D HN 0.632 nan 8.370 nan 0.000 0.467 13 A N 0.079 122.799 122.820 -0.167 0.000 1.835 13 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 13 A C 1.874 178.856 177.584 -1.004 0.000 1.199 13 A CA 1.237 52.996 52.037 -0.464 0.000 0.615 13 A CB -1.298 17.592 19.000 -0.183 0.000 0.838 13 A HN 0.262 nan 8.150 nan 0.000 0.444 14 Y N 0.230 120.060 120.300 -0.784 0.000 2.315 14 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 14 Y C 2.846 178.425 175.900 -0.534 0.000 1.154 14 Y CA 0.539 58.154 58.100 -0.808 0.000 1.229 14 Y CB -0.724 37.590 38.460 -0.244 0.000 0.980 14 Y HN 0.350 nan 8.280 nan 0.000 0.540 15 A N 0.380 123.057 122.820 -0.238 0.000 1.948 15 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 15 A C 2.242 179.725 177.584 -0.169 0.000 1.177 15 A CA 2.100 54.032 52.037 -0.175 0.000 0.636 15 A CB -0.518 18.393 19.000 -0.149 0.000 0.815 15 A HN 0.463 nan 8.150 nan 0.000 0.449 16 K N -1.085 119.160 120.400 -0.259 0.000 2.025 16 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 16 K C 2.211 178.805 176.600 -0.009 0.000 1.049 16 K CA 1.075 57.310 56.287 -0.087 0.000 0.933 16 K CB -0.543 31.887 32.500 -0.117 0.000 0.714 16 K HN 0.454 nan 8.250 nan 0.000 0.438 17 G N 1.373 110.112 108.800 -0.100 0.000 2.442 17 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 17 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 17 G C 1.640 176.650 174.900 0.183 0.000 1.141 17 G CA 1.056 46.335 45.100 0.299 0.000 0.763 17 G HN 0.359 nan 8.290 nan 0.000 0.554 18 A N 0.544 123.406 122.820 0.070 0.000 1.902 18 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 18 A C 2.435 180.153 177.584 0.223 0.000 1.181 18 A CA 1.281 53.385 52.037 0.112 0.000 0.623 18 A CB -0.376 18.591 19.000 -0.055 0.000 0.818 18 A HN 0.367 nan 8.150 nan 0.000 0.443 19 L N -0.522 120.772 121.223 0.118 0.000 2.056 19 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 19 L C 2.522 179.372 176.870 -0.033 0.000 1.078 19 L CA 1.130 56.020 54.840 0.085 0.000 0.749 19 L CB -0.532 41.533 42.059 0.010 0.000 0.901 19 L HN 0.268 nan 8.230 nan 0.000 0.433 20 V N -0.205 119.647 119.914 -0.104 0.000 2.358 20 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 20 V C 2.326 178.329 176.094 -0.150 0.000 1.047 20 V CA 1.404 63.535 62.300 -0.280 0.000 1.035 20 V CB -0.370 31.030 31.823 -0.705 0.000 0.658 20 V HN 0.344 nan 8.190 nan 0.000 0.452 21 L N 0.563 121.777 121.223 -0.015 0.000 1.944 21 L HA -0.183 4.157 4.340 -0.000 0.000 0.218 21 L C 2.545 179.350 176.870 -0.108 0.000 1.075 21 L CA 2.439 57.281 54.840 0.004 0.000 0.767 21 L CB -1.136 40.976 42.059 0.089 0.000 0.890 21 L HN 0.427 nan 8.230 nan 0.000 0.434 22 G N -1.176 107.539 108.800 -0.141 0.000 2.529 22 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 22 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 22 G C 1.593 176.295 174.900 -0.330 0.000 1.177 22 G CA 1.115 45.956 45.100 -0.432 0.000 0.773 22 G HN 0.494 nan 8.290 nan 0.000 0.573 23 S N 0.825 116.382 115.700 -0.238 0.000 2.374 23 S HA -0.206 4.263 4.470 -0.000 0.000 0.227 23 S C 2.805 177.299 174.600 -0.177 0.000 1.037 23 S CA 1.971 60.049 58.200 -0.204 0.000 1.024 23 S CB -0.408 62.678 63.200 -0.189 0.000 0.861 23 S HN 0.733 nan 8.310 nan 0.000 0.456 24 S N 1.865 117.480 115.700 -0.141 0.000 2.368 24 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 24 S C 1.846 176.431 174.600 -0.025 0.000 1.030 24 S CA 0.828 59.001 58.200 -0.045 0.000 0.999 24 S CB -0.755 62.453 63.200 0.014 0.000 0.844 24 S HN 0.415 nan 8.310 nan 0.000 0.459 25 L N 1.044 122.169 121.223 -0.164 0.000 2.012 25 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 25 L C 2.926 179.672 176.870 -0.208 0.000 1.073 25 L CA 1.711 56.388 54.840 -0.272 0.000 0.748 25 L CB -0.442 41.310 42.059 -0.512 0.000 0.891 25 L HN 0.359 nan 8.230 nan 0.000 0.431 26 K N -0.434 119.837 120.400 -0.215 0.000 2.001 26 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 26 K C 2.062 178.573 176.600 -0.148 0.000 1.048 26 K CA 1.515 57.697 56.287 -0.175 0.000 0.932 26 K CB -0.260 32.131 32.500 -0.183 0.000 0.715 26 K HN 0.269 nan 8.250 nan 0.000 0.437 27 Q N 0.464 120.155 119.800 -0.181 0.000 2.268 27 Q HA -0.215 4.125 4.340 -0.000 0.000 0.210 27 Q C 0.691 176.481 176.000 -0.351 0.000 0.988 27 Q CA 1.472 57.120 55.803 -0.259 0.000 0.883 27 Q CB 0.043 28.594 28.738 -0.311 0.000 0.911 27 Q HN 0.443 nan 8.270 nan 0.000 0.430 28 H N 0.188 119.203 119.070 -0.092 0.000 2.524 28 H HA 0.222 4.778 4.556 -0.000 0.000 0.299 28 H C -0.287 175.004 175.328 -0.061 0.000 1.074 28 H CA -0.009 55.999 56.048 -0.068 0.000 1.115 28 H CB 0.147 29.867 29.762 -0.071 0.000 1.522 28 H HN 0.246 nan 8.280 nan 0.000 0.543 29 R N 0.679 121.169 120.500 -0.017 0.000 3.092 29 R HA -0.150 4.190 4.340 -0.000 0.000 0.245 29 R C 0.236 176.537 176.300 0.003 0.000 0.881 29 R CA 0.715 56.805 56.100 -0.017 0.000 0.614 29 R CB -1.959 28.338 30.300 -0.005 0.000 1.128 29 R HN 0.204 nan 8.270 nan 0.000 0.483 30 T N -1.030 113.509 114.554 -0.025 0.000 2.904 30 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 30 T C 1.389 176.102 174.700 0.021 0.000 1.018 30 T CA 0.007 62.116 62.100 0.014 0.000 1.075 30 T CB 1.089 69.924 68.868 -0.056 0.000 0.986 30 T HN 0.423 nan 8.240 nan 0.000 0.523 31 S N 3.543 119.276 115.700 0.055 0.000 2.540 31 S HA 0.313 4.783 4.470 -0.000 0.000 0.218 31 S C 0.794 175.391 174.600 -0.006 0.000 0.977 31 S CA -0.686 57.522 58.200 0.013 0.000 0.918 31 S CB 0.158 63.360 63.200 0.003 0.000 0.806 31 S HN 0.556 nan 8.310 nan 0.000 0.496 32 R N 1.672 122.197 120.500 0.042 0.000 2.527 32 R HA 0.522 4.862 4.340 -0.000 0.000 0.243 32 R C 0.273 176.609 176.300 0.060 0.000 1.206 32 R CA -0.598 55.498 56.100 -0.005 0.000 1.134 32 R CB 0.248 30.521 30.300 -0.045 0.000 1.347 32 R HN 0.295 nan 8.270 nan 0.000 0.580 33 R N 0.478 121.009 120.500 0.051 0.000 2.532 33 R HA 0.485 4.825 4.340 -0.000 0.000 0.272 33 R C -0.254 176.086 176.300 0.067 0.000 1.032 33 R CA -0.721 55.416 56.100 0.061 0.000 1.089 33 R CB 0.544 30.922 30.300 0.129 0.000 1.098 33 R HN 0.338 nan 8.270 nan 0.000 0.526 34 L N 1.573 122.813 121.223 0.027 0.000 2.316 34 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 34 L C -0.242 176.777 176.870 0.249 0.000 1.006 34 L CA -0.698 54.148 54.840 0.011 0.000 0.836 34 L CB 1.712 43.545 42.059 -0.377 0.000 1.221 34 L HN 0.670 nan 8.230 nan 0.000 0.418 35 A N 3.352 126.343 122.820 0.286 0.000 2.337 35 A HA 0.864 5.184 4.320 -0.000 0.000 0.331 35 A C -1.089 176.627 177.584 0.220 0.000 1.137 35 A CA -0.633 51.572 52.037 0.279 0.000 0.807 35 A CB 2.324 21.398 19.000 0.123 0.000 1.250 35 A HN 0.437 nan 8.150 nan 0.000 0.468 36 V N 2.840 122.723 119.914 -0.051 0.000 2.733 36 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 36 V C -1.385 174.597 176.094 -0.187 0.000 1.084 36 V CA -0.609 61.483 62.300 -0.347 0.000 0.905 36 V CB 1.555 32.708 31.823 -1.117 0.000 1.010 36 V HN 0.807 nan 8.190 nan 0.000 0.424 37 L N 6.557 127.719 121.223 -0.102 0.000 2.276 37 L HA 0.693 5.033 4.340 -0.000 0.000 0.286 37 L C 0.496 177.319 176.870 -0.079 0.000 1.061 37 L CA -0.073 54.744 54.840 -0.038 0.000 0.807 37 L CB 1.733 43.828 42.059 0.061 0.000 1.177 37 L HN 0.884 nan 8.230 nan 0.000 0.429 38 T N -1.174 113.330 114.554 -0.083 0.000 2.924 38 T HA 0.717 5.067 4.350 -0.000 0.000 0.291 38 T C -0.146 174.515 174.700 -0.065 0.000 1.045 38 T CA -0.690 61.357 62.100 -0.088 0.000 1.015 38 T CB 2.113 70.917 68.868 -0.107 0.000 1.103 38 T HN 0.603 nan 8.240 nan 0.000 0.496 39 T N -1.570 112.949 114.554 -0.058 0.000 2.942 39 T HA 0.583 4.933 4.350 -0.000 0.000 0.289 39 T C -2.160 172.516 174.700 -0.041 0.000 1.044 39 T CA -2.133 59.940 62.100 -0.045 0.000 1.023 39 T CB 1.264 70.112 68.868 -0.034 0.000 1.123 39 T HN 0.298 nan 8.240 nan 0.000 0.512 40 P HA -0.097 nan 4.420 nan 0.000 0.220 40 P C 1.410 178.697 177.300 -0.022 0.000 1.144 40 P CA 0.803 63.888 63.100 -0.025 0.000 0.800 40 P CB 0.094 31.785 31.700 -0.016 0.000 0.772 41 Q N -0.529 119.257 119.800 -0.023 0.000 2.364 41 Q HA -0.023 4.317 4.340 -0.000 0.000 0.207 41 Q C 0.159 176.143 176.000 -0.026 0.000 0.970 41 Q CA 0.580 56.371 55.803 -0.019 0.000 0.888 41 Q CB -0.722 28.006 28.738 -0.017 0.000 0.951 41 Q HN 0.060 nan 8.270 nan 0.000 0.469 42 V N 1.909 121.799 119.914 -0.039 0.000 2.488 42 V HA 0.151 4.271 4.120 -0.000 0.000 0.277 42 V C 0.239 176.306 176.094 -0.046 0.000 1.046 42 V CA -0.251 62.018 62.300 -0.051 0.000 0.986 42 V CB 0.788 32.567 31.823 -0.074 0.000 0.989 42 V HN 0.339 nan 8.190 nan 0.000 0.475 43 S N 3.257 118.932 115.700 -0.042 0.000 2.552 43 S HA -0.003 4.467 4.470 -0.000 0.000 0.289 43 S C 0.910 175.486 174.600 -0.040 0.000 1.304 43 S CA -0.354 57.827 58.200 -0.031 0.000 1.063 43 S CB 0.491 63.678 63.200 -0.022 0.000 0.848 43 S HN 0.739 nan 8.310 nan 0.000 0.499 44 D N 3.082 123.469 120.400 -0.022 0.000 2.149 44 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 44 D C 1.829 178.116 176.300 -0.020 0.000 1.001 44 D CA 2.120 56.110 54.000 -0.016 0.000 0.849 44 D CB -0.647 40.156 40.800 0.005 0.000 0.939 44 D HN 0.786 nan 8.370 nan 0.000 0.449 45 T N 1.171 115.721 114.554 -0.008 0.000 2.643 45 T HA -0.213 4.137 4.350 -0.000 0.000 0.264 45 T C 1.940 176.541 174.700 -0.164 0.000 1.045 45 T CA 1.442 63.541 62.100 -0.000 0.000 1.155 45 T CB -0.340 68.558 68.868 0.050 0.000 0.863 45 T HN 0.042 nan 8.240 nan 0.000 0.420 46 M N 1.381 120.891 119.600 -0.151 0.000 2.144 46 M HA -0.061 4.419 4.480 -0.000 0.000 0.260 46 M C 2.151 178.307 176.300 -0.240 0.000 1.067 46 M CA 1.510 56.682 55.300 -0.214 0.000 1.095 46 M CB -0.511 32.011 32.600 -0.131 0.000 1.365 46 M HN 0.053 nan 8.290 nan 0.000 0.406 47 R N -0.380 120.020 120.500 -0.166 0.000 2.120 47 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 47 R C 1.950 178.162 176.300 -0.148 0.000 1.123 47 R CA 1.454 57.470 56.100 -0.140 0.000 0.975 47 R CB -0.083 30.165 30.300 -0.088 0.000 0.866 47 R HN 0.417 nan 8.270 nan 0.000 0.446 48 K N -0.693 119.601 120.400 -0.177 0.000 2.296 48 K HA 0.016 4.335 4.320 -0.000 0.000 0.200 48 K C 1.835 178.256 176.600 -0.299 0.000 1.048 48 K CA 0.833 57.049 56.287 -0.118 0.000 0.966 48 K CB 0.196 32.744 32.500 0.081 0.000 0.754 48 K HN 0.164 nan 8.250 nan 0.000 0.466 49 A N 1.232 123.635 122.820 -0.695 0.000 1.929 49 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 49 A C 2.020 179.464 177.584 -0.234 0.000 1.176 49 A CA 0.866 52.460 52.037 -0.737 0.000 0.628 49 A CB -0.418 18.089 19.000 -0.822 0.000 0.816 49 A HN 0.134 nan 8.150 nan 0.000 0.444 50 L N -0.690 120.426 121.223 -0.178 0.000 2.079 50 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 50 L C 2.484 179.389 176.870 0.058 0.000 1.081 50 L CA 1.627 56.439 54.840 -0.047 0.000 0.752 50 L CB -0.448 41.514 42.059 -0.161 0.000 0.896 50 L HN 0.459 nan 8.230 nan 0.000 0.433 51 E N -0.239 119.965 120.200 0.007 0.000 2.265 51 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 51 E C 2.052 178.701 176.600 0.081 0.000 0.996 51 E CA 0.646 57.080 56.400 0.056 0.000 0.832 51 E CB 0.194 29.917 29.700 0.039 0.000 0.756 51 E HN 0.385 nan 8.360 nan 0.000 0.491 52 I N -0.134 120.481 120.570 0.075 0.000 2.235 52 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 52 I C 2.228 178.375 176.117 0.051 0.000 1.085 52 I CA 0.922 62.270 61.300 0.080 0.000 1.378 52 I CB -1.007 37.059 38.000 0.110 0.000 1.076 52 I HN 0.025 nan 8.210 nan 0.000 0.415 53 V N 0.175 120.127 119.914 0.063 0.000 2.346 53 V HA -0.100 4.020 4.120 -0.000 0.000 0.244 53 V C 0.977 177.024 176.094 -0.079 0.000 1.037 53 V CA 0.903 63.198 62.300 -0.009 0.000 1.029 53 V CB -0.543 31.285 31.823 0.009 0.000 0.663 53 V HN 0.006 nan 8.190 nan 0.000 0.454 54 F N 0.720 120.644 119.950 -0.042 0.000 2.371 54 F HA 0.290 4.817 4.527 -0.000 0.000 0.329 54 F C 1.437 177.234 175.800 -0.005 0.000 1.107 54 F CA -0.584 57.400 58.000 -0.028 0.000 1.137 54 F CB 0.387 39.369 39.000 -0.031 0.000 1.214 54 F HN -0.036 nan 8.300 nan 0.000 0.536 55 D N 0.366 120.861 120.400 0.158 0.000 2.120 55 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 55 D C 0.169 176.557 176.300 0.146 0.000 0.972 55 D CA 1.344 55.415 54.000 0.119 0.000 0.837 55 D CB 0.183 41.044 40.800 0.103 0.000 0.989 55 D HN 0.539 nan 8.370 nan 0.000 0.469 56 E N -0.040 120.276 120.200 0.193 0.000 2.212 56 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 56 E C -1.051 175.619 176.600 0.117 0.000 0.902 56 E CA -0.471 56.020 56.400 0.153 0.000 0.779 56 E CB 3.208 33.022 29.700 0.189 0.000 1.172 56 E HN -0.279 nan 8.360 nan 0.000 0.409 57 V N 4.509 124.454 119.914 0.053 0.000 2.384 57 V HA 0.199 4.318 4.120 -0.000 0.000 0.257 57 V C -0.469 175.613 176.094 -0.020 0.000 0.969 57 V CA -0.511 61.778 62.300 -0.018 0.000 0.910 57 V CB -0.040 31.760 31.823 -0.038 0.000 1.150 57 V HN 0.574 nan 8.190 nan 0.000 0.481 58 I N 2.201 122.769 120.570 -0.003 0.000 2.618 58 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 58 I C 1.043 177.138 176.117 -0.038 0.000 1.146 58 I CA 1.286 62.583 61.300 -0.005 0.000 1.425 58 I CB 0.673 38.688 38.000 0.025 0.000 1.383 58 I HN 0.355 nan 8.210 nan 0.000 0.562 59 T N 6.160 120.686 114.554 -0.046 0.000 2.767 59 T HA 0.556 4.906 4.350 -0.000 0.000 0.284 59 T C -0.341 174.304 174.700 -0.091 0.000 0.973 59 T CA -0.466 61.597 62.100 -0.062 0.000 0.996 59 T CB 0.871 69.709 68.868 -0.051 0.000 0.927 59 T HN 0.244 nan 8.240 nan 0.000 0.456 60 V N 3.538 123.387 119.914 -0.109 0.000 2.487 60 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 60 V C -0.550 175.473 176.094 -0.119 0.000 1.028 60 V CA -0.840 61.347 62.300 -0.188 0.000 0.860 60 V CB 1.854 33.526 31.823 -0.253 0.000 0.991 60 V HN 0.837 nan 8.190 nan 0.000 0.427 61 D N 3.689 124.025 120.400 -0.107 0.000 2.378 61 D HA 0.314 4.954 4.640 -0.000 0.000 0.265 61 D C 0.947 177.253 176.300 0.009 0.000 1.229 61 D CA -0.504 53.474 54.000 -0.037 0.000 0.914 61 D CB 1.035 41.816 40.800 -0.031 0.000 1.140 61 D HN 0.522 nan 8.370 nan 0.000 0.516 62 I N -0.059 120.549 120.570 0.063 0.000 2.756 62 I HA -0.093 4.077 4.170 -0.000 0.000 0.262 62 I C 1.277 177.546 176.117 0.253 0.000 1.225 62 I CA 0.545 61.946 61.300 0.168 0.000 1.472 62 I CB -0.138 37.977 38.000 0.192 0.000 1.094 62 I HN 0.250 nan 8.210 nan 0.000 0.454 63 L N 0.863 122.185 121.223 0.166 0.000 2.275 63 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 63 L C 1.107 178.032 176.870 0.091 0.000 1.119 63 L CA 0.588 55.551 54.840 0.205 0.000 0.790 63 L CB -0.737 41.383 42.059 0.101 0.000 0.919 63 L HN 0.337 nan 8.230 nan 0.000 0.443 64 D N 0.282 120.671 120.400 -0.019 0.000 2.401 64 D HA -0.036 4.604 4.640 -0.000 0.000 0.254 64 D C 1.033 177.086 176.300 -0.412 0.000 1.192 64 D CA 0.175 54.084 54.000 -0.150 0.000 0.885 64 D CB 1.478 42.231 40.800 -0.078 0.000 1.147 64 D HN -0.010 nan 8.370 nan 0.000 0.478 65 S N 2.656 117.992 115.700 -0.606 0.000 2.462 65 S HA -0.124 4.346 4.470 -0.000 0.000 0.243 65 S C 1.823 176.235 174.600 -0.313 0.000 1.003 65 S CA 0.941 58.668 58.200 -0.788 0.000 0.970 65 S CB 0.051 63.029 63.200 -0.370 0.000 0.762 65 S HN 0.705 nan 8.310 nan 0.000 0.510 66 G N 0.897 109.594 108.800 -0.173 0.000 2.623 66 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.214 66 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.214 66 G C 0.240 175.146 174.900 0.009 0.000 1.138 66 G CA -0.186 44.881 45.100 -0.055 0.000 0.794 66 G HN 0.406 nan 8.290 nan 0.000 0.535 67 D N 0.911 121.324 120.400 0.022 0.000 2.390 67 D HA 0.076 4.716 4.640 -0.000 0.000 0.249 67 D C 1.928 178.356 176.300 0.212 0.000 1.144 67 D CA 0.393 54.468 54.000 0.125 0.000 0.880 67 D CB 1.404 42.287 40.800 0.137 0.000 1.182 67 D HN 0.155 nan 8.370 nan 0.000 0.451 68 S N 3.553 119.413 115.700 0.266 0.000 2.372 68 S HA -0.285 4.185 4.470 -0.000 0.000 0.227 68 S C 1.998 176.742 174.600 0.240 0.000 1.044 68 S CA 1.337 59.701 58.200 0.274 0.000 1.050 68 S CB -0.446 62.994 63.200 0.400 0.000 0.901 68 S HN 0.604 nan 8.310 nan 0.000 0.447 69 A N 1.665 124.667 122.820 0.303 0.000 1.969 69 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 69 A C 1.860 179.533 177.584 0.149 0.000 1.169 69 A CA 1.765 53.912 52.037 0.183 0.000 0.635 69 A CB -1.246 17.902 19.000 0.247 0.000 0.810 69 A HN 0.662 nan 8.150 nan 0.000 0.445 70 H N 0.205 119.336 119.070 0.102 0.000 2.280 70 H HA -0.256 4.300 4.556 -0.000 0.000 0.284 70 H C 1.713 177.058 175.328 0.028 0.000 1.108 70 H CA 2.608 58.691 56.048 0.060 0.000 1.163 70 H CB -0.584 29.210 29.762 0.054 0.000 1.358 70 H HN 0.348 nan 8.280 nan 0.000 0.505 71 L N -0.785 120.478 121.223 0.067 0.000 2.151 71 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 71 L C 2.440 179.260 176.870 -0.083 0.000 1.084 71 L CA 2.013 56.840 54.840 -0.021 0.000 0.764 71 L CB -0.508 41.570 42.059 0.031 0.000 0.891 71 L HN 0.508 nan 8.230 nan 0.000 0.435 72 T N -0.593 113.921 114.554 -0.068 0.000 2.851 72 T HA -0.140 4.210 4.350 -0.000 0.000 0.262 72 T C 1.756 176.396 174.700 -0.100 0.000 1.043 72 T CA 0.873 62.921 62.100 -0.088 0.000 1.140 72 T CB -0.247 68.568 68.868 -0.088 0.000 0.872 72 T HN 0.154 nan 8.240 nan 0.000 0.446 73 L N 1.178 122.337 121.223 -0.107 0.000 2.127 73 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 73 L C 2.114 178.899 176.870 -0.142 0.000 1.089 73 L CA 1.658 56.431 54.840 -0.111 0.000 0.757 73 L CB -0.794 41.199 42.059 -0.110 0.000 0.899 73 L HN 0.143 nan 8.230 nan 0.000 0.434 74 M N -0.487 118.994 119.600 -0.199 0.000 2.065 74 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 74 M C 2.339 178.577 176.300 -0.103 0.000 1.069 74 M CA 1.969 57.169 55.300 -0.167 0.000 1.110 74 M CB -1.120 31.377 32.600 -0.171 0.000 1.328 74 M HN 0.262 nan 8.290 nan 0.000 0.405 75 K N 0.861 121.204 120.400 -0.096 0.000 2.097 75 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 75 K C 0.269 176.828 176.600 -0.069 0.000 1.049 75 K CA 1.321 57.561 56.287 -0.078 0.000 0.933 75 K CB 0.153 32.602 32.500 -0.084 0.000 0.717 75 K HN 0.257 nan 8.250 nan 0.000 0.442 76 R N -0.292 120.164 120.500 -0.073 0.000 2.629 76 R HA 0.208 4.548 4.340 -0.000 0.000 0.275 76 R C -2.376 173.890 176.300 -0.056 0.000 1.719 76 R CA -1.552 54.511 56.100 -0.061 0.000 1.472 76 R CB 1.420 31.683 30.300 -0.062 0.000 1.237 76 R HN 0.042 nan 8.270 nan 0.000 0.589 77 P HA -0.247 nan 4.420 nan 0.000 0.218 77 P C 1.146 178.427 177.300 -0.032 0.000 1.146 77 P CA 1.132 64.206 63.100 -0.043 0.000 0.813 77 P CB 0.334 32.012 31.700 -0.037 0.000 0.778 78 E N 0.200 120.381 120.200 -0.032 0.000 2.418 78 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 78 E C 1.006 177.587 176.600 -0.031 0.000 1.026 78 E CA 0.777 57.160 56.400 -0.028 0.000 0.862 78 E CB -0.960 28.723 29.700 -0.028 0.000 0.799 78 E HN 0.330 nan 8.360 nan 0.000 0.518 79 L N 1.447 122.648 121.223 -0.037 0.000 2.928 79 L HA 0.305 4.645 4.340 -0.000 0.000 0.236 79 L C 1.732 178.590 176.870 -0.019 0.000 1.290 79 L CA -0.058 54.759 54.840 -0.037 0.000 1.099 79 L CB 0.066 42.095 42.059 -0.051 0.000 1.437 79 L HN 0.117 nan 8.230 nan 0.000 0.493 80 G N 0.296 109.089 108.800 -0.012 0.000 2.453 80 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 80 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 80 G C 1.422 176.334 174.900 0.019 0.000 1.201 80 G CA 0.776 45.880 45.100 0.007 0.000 0.784 80 G HN 0.193 nan 8.290 nan 0.000 0.545 81 V N 1.115 121.030 119.914 0.002 0.000 2.407 81 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 81 V C 3.149 179.254 176.094 0.019 0.000 1.055 81 V CA 2.302 64.604 62.300 0.002 0.000 1.049 81 V CB -1.013 30.794 31.823 -0.026 0.000 0.662 81 V HN 0.399 nan 8.190 nan 0.000 0.455 82 T N 0.739 115.294 114.554 0.001 0.000 2.652 82 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 82 T C 1.877 176.589 174.700 0.020 0.000 1.039 82 T CA 1.659 63.754 62.100 -0.008 0.000 1.153 82 T CB -0.337 68.506 68.868 -0.042 0.000 0.863 82 T HN 0.327 nan 8.240 nan 0.000 0.428 83 L N 0.668 121.910 121.223 0.031 0.000 2.141 83 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 83 L C 2.867 179.850 176.870 0.189 0.000 1.094 83 L CA 1.050 55.929 54.840 0.065 0.000 0.763 83 L CB -1.069 41.023 42.059 0.055 0.000 0.908 83 L HN 0.304 nan 8.230 nan 0.000 0.437 84 T N -0.495 114.175 114.554 0.193 0.000 2.777 84 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 84 T C 1.957 176.812 174.700 0.259 0.000 1.040 84 T CA 1.377 63.638 62.100 0.269 0.000 1.141 84 T CB -0.029 68.916 68.868 0.129 0.000 0.868 84 T HN 0.258 nan 8.240 nan 0.000 0.444 85 K N 0.853 121.343 120.400 0.150 0.000 2.097 85 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 85 K C 2.120 178.777 176.600 0.095 0.000 1.050 85 K CA 0.857 57.196 56.287 0.087 0.000 0.938 85 K CB -0.261 32.225 32.500 -0.022 0.000 0.718 85 K HN 0.282 nan 8.250 nan 0.000 0.442 86 L N 0.304 121.625 121.223 0.163 0.000 2.261 86 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 86 L C 1.726 178.838 176.870 0.404 0.000 1.114 86 L CA 1.085 56.110 54.840 0.308 0.000 0.777 86 L CB -0.563 41.606 42.059 0.183 0.000 0.910 86 L HN 0.335 nan 8.230 nan 0.000 0.440 87 H N -0.774 118.466 119.070 0.284 0.000 2.543 87 H HA -0.161 4.395 4.556 -0.000 0.000 0.286 87 H C 2.394 177.800 175.328 0.131 0.000 1.037 87 H CA 1.353 57.455 56.048 0.091 0.000 1.250 87 H CB -0.143 29.648 29.762 0.048 0.000 1.373 87 H HN 0.623 nan 8.280 nan 0.000 0.580 88 C N -1.191 118.292 119.300 0.306 0.000 2.419 88 C HA -0.149 4.311 4.460 -0.000 0.000 0.281 88 C C 2.366 177.606 174.990 0.417 0.000 1.336 88 C CA -0.123 59.077 59.018 0.303 0.000 1.770 88 C CB -1.146 26.666 27.740 0.120 0.000 1.929 88 C HN 0.665 nan 8.230 nan 0.000 0.509 89 W N 1.561 123.077 121.300 0.361 0.000 2.595 89 W HA 0.080 4.740 4.660 -0.000 0.000 0.257 89 W C 2.113 178.714 176.519 0.137 0.000 1.267 89 W CA 1.056 58.634 57.345 0.387 0.000 1.300 89 W CB -0.381 29.292 29.460 0.355 0.000 1.120 89 W HN 0.405 nan 8.180 nan 0.000 0.618 90 S N 0.350 116.144 115.700 0.158 0.000 2.593 90 S HA 0.112 4.582 4.470 -0.000 0.000 0.217 90 S C 0.965 175.613 174.600 0.079 0.000 0.966 90 S CA 0.074 58.273 58.200 -0.001 0.000 0.914 90 S CB -0.172 62.887 63.200 -0.235 0.000 0.776 90 S HN 0.034 nan 8.310 nan 0.000 0.523 91 L N 3.157 124.472 121.223 0.152 0.000 2.533 91 L HA 0.109 4.449 4.340 -0.000 0.000 0.239 91 L C 1.650 178.599 176.870 0.132 0.000 1.376 91 L CA -0.191 54.754 54.840 0.175 0.000 1.240 91 L CB -0.799 41.451 42.059 0.318 0.000 1.487 91 L HN 0.282 nan 8.230 nan 0.000 0.419 92 T N -3.418 111.170 114.554 0.055 0.000 3.077 92 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 92 T C 1.609 176.268 174.700 -0.069 0.000 1.146 92 T CA 0.518 62.628 62.100 0.017 0.000 1.091 92 T CB -0.119 68.763 68.868 0.024 0.000 0.892 92 T HN 0.615 nan 8.240 nan 0.000 0.533 93 Q N 0.029 119.717 119.800 -0.187 0.000 2.515 93 Q HA 0.019 4.359 4.340 -0.000 0.000 0.212 93 Q C -0.461 175.200 176.000 -0.566 0.000 0.970 93 Q CA 0.454 56.028 55.803 -0.381 0.000 0.941 93 Q CB -0.600 27.835 28.738 -0.505 0.000 0.998 93 Q HN 0.701 nan 8.270 nan 0.000 0.518 94 Y N 0.304 120.581 120.300 -0.038 0.000 2.468 94 Y HA 0.203 4.753 4.550 -0.000 0.000 0.342 94 Y C 1.384 177.236 175.900 -0.080 0.000 1.021 94 Y CA -0.366 57.696 58.100 -0.064 0.000 1.079 94 Y CB 2.049 40.462 38.460 -0.077 0.000 1.226 94 Y HN 0.045 nan 8.280 nan 0.000 0.460 95 S N 0.808 116.554 115.700 0.077 0.000 2.439 95 S HA 0.121 4.591 4.470 -0.000 0.000 0.224 95 S C 0.239 174.832 174.600 -0.011 0.000 1.029 95 S CA 0.287 58.499 58.200 0.019 0.000 0.946 95 S CB 0.303 63.510 63.200 0.011 0.000 0.797 95 S HN 0.636 nan 8.310 nan 0.000 0.504 96 K N -0.453 119.941 120.400 -0.009 0.000 2.557 96 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 96 K C -2.051 174.541 176.600 -0.013 0.000 0.933 96 K CA -0.746 55.509 56.287 -0.053 0.000 0.820 96 K CB 1.718 34.255 32.500 0.062 0.000 1.330 96 K HN 0.330 nan 8.250 nan 0.000 0.432 97 C N 1.618 120.787 119.300 -0.218 0.000 3.080 97 C HA 0.659 5.119 4.460 -0.000 0.000 0.307 97 C C -0.792 174.113 174.990 -0.142 0.000 1.311 97 C CA -0.868 58.079 59.018 -0.118 0.000 1.533 97 C CB 1.591 29.225 27.740 -0.177 0.000 1.970 97 C HN 0.529 nan 8.230 nan 0.000 0.467 98 V N 1.618 121.292 119.914 -0.400 0.000 2.378 98 V HA 0.393 4.513 4.120 -0.000 0.000 0.288 98 V C -0.649 175.209 176.094 -0.394 0.000 1.016 98 V CA -0.149 61.827 62.300 -0.540 0.000 0.840 98 V CB 1.117 32.349 31.823 -0.985 0.000 0.994 98 V HN 0.728 nan 8.190 nan 0.000 0.431 99 F N 6.172 125.705 119.950 -0.694 0.000 2.385 99 F HA 0.748 5.275 4.527 -0.000 0.000 0.336 99 F C 0.049 175.490 175.800 -0.599 0.000 1.100 99 F CA -0.372 57.163 58.000 -0.776 0.000 1.116 99 F CB 1.244 39.324 39.000 -1.534 0.000 1.166 99 F HN 0.354 nan 8.300 nan 0.000 0.511 100 M N 5.237 124.311 119.600 -0.876 0.000 2.206 100 M HA 0.194 4.674 4.480 -0.000 0.000 0.272 100 M C -1.310 174.748 176.300 -0.404 0.000 1.012 100 M CA -0.867 54.180 55.300 -0.422 0.000 0.986 100 M CB 1.717 34.196 32.600 -0.202 0.000 1.740 100 M HN 0.439 nan 8.290 nan 0.000 0.472 101 D N 1.636 121.980 120.400 -0.093 0.000 2.419 101 D HA 0.100 4.740 4.640 -0.000 0.000 0.236 101 D C 0.970 177.342 176.300 0.120 0.000 1.165 101 D CA 0.280 54.339 54.000 0.099 0.000 0.882 101 D CB 1.147 42.084 40.800 0.229 0.000 1.201 101 D HN 0.785 nan 8.370 nan 0.000 0.443 102 A N 1.856 124.813 122.820 0.228 0.000 2.125 102 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 102 A C 0.888 178.725 177.584 0.422 0.000 1.156 102 A CA 1.124 53.333 52.037 0.287 0.000 0.671 102 A CB -0.212 18.975 19.000 0.312 0.000 0.794 102 A HN 0.545 nan 8.150 nan 0.000 0.459 103 D N 0.206 120.875 120.400 0.449 0.000 2.706 103 D HA 0.128 4.768 4.640 -0.000 0.000 0.236 103 D C 0.418 176.962 176.300 0.407 0.000 1.231 103 D CA 0.465 54.711 54.000 0.410 0.000 0.828 103 D CB -0.893 40.064 40.800 0.262 0.000 1.015 103 D HN 0.337 nan 8.370 nan 0.000 0.484 104 T N -2.824 111.930 114.554 0.333 0.000 2.926 104 T HA 0.688 5.038 4.350 -0.000 0.000 0.289 104 T C -0.435 174.420 174.700 0.258 0.000 1.054 104 T CA -1.085 61.136 62.100 0.203 0.000 1.015 104 T CB 2.231 71.110 68.868 0.019 0.000 1.167 104 T HN 0.142 nan 8.240 nan 0.000 0.526 105 L N 1.135 122.441 121.223 0.137 0.000 2.493 105 L HA 0.616 4.956 4.340 -0.000 0.000 0.265 105 L C -1.507 175.373 176.870 0.017 0.000 0.954 105 L CA -1.082 53.861 54.840 0.172 0.000 0.844 105 L CB 2.194 44.487 42.059 0.390 0.000 1.302 105 L HN 0.632 nan 8.230 nan 0.000 0.405 106 V N 5.649 125.562 119.914 -0.003 0.000 2.432 106 V HA 0.185 4.305 4.120 -0.000 0.000 0.275 106 V C 0.510 176.538 176.094 -0.109 0.000 1.043 106 V CA -0.320 61.926 62.300 -0.089 0.000 0.925 106 V CB 1.547 33.298 31.823 -0.119 0.000 0.985 106 V HN 0.618 nan 8.190 nan 0.000 0.466 107 L N 4.497 125.588 121.223 -0.220 0.000 2.640 107 L HA 0.630 4.969 4.340 -0.000 0.000 0.230 107 L C 0.698 177.195 176.870 -0.622 0.000 1.123 107 L CA 0.579 55.295 54.840 -0.207 0.000 0.900 107 L CB -0.198 41.843 42.059 -0.032 0.000 1.146 107 L HN 0.819 nan 8.230 nan 0.000 0.484 108 A N -1.053 121.245 122.820 -0.869 0.000 2.586 108 A HA 0.433 4.753 4.320 -0.000 0.000 0.291 108 A C -0.830 176.500 177.584 -0.424 0.000 1.062 108 A CA -0.773 50.826 52.037 -0.731 0.000 0.666 108 A CB 0.357 19.188 19.000 -0.282 0.000 1.281 108 A HN 0.020 nan 8.150 nan 0.000 0.421 109 N N 0.128 118.739 118.700 -0.148 0.000 2.412 109 N HA 0.266 5.006 4.740 -0.000 0.000 0.258 109 N C 0.517 176.046 175.510 0.033 0.000 1.236 109 N CA 0.855 53.904 53.050 -0.001 0.000 0.882 109 N CB 0.072 38.600 38.487 0.068 0.000 1.066 109 N HN 0.722 nan 8.380 nan 0.000 0.465 110 I N -1.014 119.623 120.570 0.112 0.000 3.817 110 I HA 0.351 4.521 4.170 -0.000 0.000 0.325 110 I C 0.037 176.335 176.117 0.303 0.000 1.550 110 I CA -0.425 61.011 61.300 0.227 0.000 1.100 110 I CB 0.462 38.615 38.000 0.254 0.000 1.216 110 I HN 0.303 nan 8.210 nan 0.000 0.481 111 D N 2.997 123.588 120.400 0.319 0.000 2.271 111 D HA -0.204 4.436 4.640 -0.000 0.000 0.207 111 D C 1.540 178.047 176.300 0.344 0.000 0.983 111 D CA 1.751 56.008 54.000 0.428 0.000 0.878 111 D CB -0.018 40.974 40.800 0.319 0.000 0.920 111 D HN 0.672 nan 8.370 nan 0.000 0.479 112 D N 0.270 120.800 120.400 0.217 0.000 2.378 112 D HA -0.128 4.512 4.640 -0.000 0.000 0.227 112 D C 2.013 178.341 176.300 0.046 0.000 1.012 112 D CA 0.045 54.135 54.000 0.150 0.000 0.905 112 D CB -0.401 40.482 40.800 0.138 0.000 0.895 112 D HN 0.292 nan 8.370 nan 0.000 0.532 113 L N -0.701 120.487 121.223 -0.058 0.000 2.376 113 L HA -0.010 4.330 4.340 -0.000 0.000 0.219 113 L C 1.641 178.304 176.870 -0.345 0.000 1.133 113 L CA 0.441 55.100 54.840 -0.301 0.000 0.816 113 L CB -0.383 41.416 42.059 -0.435 0.000 0.933 113 L HN -0.084 nan 8.230 nan 0.000 0.449 114 F N 0.097 119.991 119.950 -0.093 0.000 2.771 114 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 114 F C 2.057 177.822 175.800 -0.058 0.000 1.177 114 F CA 0.614 58.556 58.000 -0.097 0.000 1.450 114 F CB -0.204 38.742 39.000 -0.091 0.000 1.114 114 F HN 0.124 nan 8.300 nan 0.000 0.587 115 E N -0.350 119.888 120.200 0.062 0.000 2.442 115 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 115 E C 0.851 177.458 176.600 0.011 0.000 1.030 115 E CA 0.025 56.453 56.400 0.045 0.000 0.869 115 E CB 0.329 30.050 29.700 0.037 0.000 0.857 115 E HN 0.228 nan 8.360 nan 0.000 0.505 116 R N 1.085 121.567 120.500 -0.031 0.000 2.553 116 R HA 0.360 4.700 4.340 -0.000 0.000 0.263 116 R C 0.161 176.460 176.300 -0.001 0.000 1.066 116 R CA -0.110 55.973 56.100 -0.028 0.000 1.135 116 R CB 0.622 30.878 30.300 -0.073 0.000 1.148 116 R HN 0.046 nan 8.270 nan 0.000 0.558 117 E N 0.362 120.576 120.200 0.024 0.000 2.316 117 E HA 0.157 4.507 4.350 -0.000 0.000 0.258 117 E C -0.966 175.680 176.600 0.075 0.000 0.952 117 E CA -1.123 55.309 56.400 0.054 0.000 0.818 117 E CB 0.838 30.579 29.700 0.069 0.000 1.260 117 E HN 0.303 nan 8.360 nan 0.000 0.416 118 E N 1.700 121.973 120.200 0.122 0.000 3.601 118 E HA -0.186 4.164 4.350 -0.000 0.000 0.255 118 E C -0.590 176.080 176.600 0.118 0.000 0.855 118 E CA 0.324 56.835 56.400 0.185 0.000 0.956 118 E CB -0.244 29.636 29.700 0.301 0.000 0.892 118 E HN 0.471 nan 8.360 nan 0.000 0.575 119 L N 3.298 124.489 121.223 -0.054 0.000 3.546 119 L HA -0.233 4.107 4.340 -0.000 0.000 0.668 119 L C -1.090 175.673 176.870 -0.178 0.000 1.139 119 L CA 1.102 55.738 54.840 -0.341 0.000 1.122 119 L CB -1.736 39.883 42.059 -0.735 0.000 1.545 119 L HN 0.536 nan 8.230 nan 0.000 0.851 120 S N 1.487 117.101 115.700 -0.144 0.000 2.552 120 S HA 0.930 5.400 4.470 -0.000 0.000 0.314 120 S C 0.201 174.720 174.600 -0.134 0.000 1.099 120 S CA 0.103 58.288 58.200 -0.026 0.000 1.070 120 S CB 2.028 65.220 63.200 -0.014 0.000 0.998 120 S HN 0.933 nan 8.310 nan 0.000 0.474 121 A N 2.064 124.807 122.820 -0.129 0.000 2.588 121 A HA 0.959 5.279 4.320 -0.000 0.000 0.290 121 A C -0.905 176.681 177.584 0.003 0.000 1.136 121 A CA -0.669 51.264 52.037 -0.173 0.000 0.681 121 A CB 0.649 19.387 19.000 -0.438 0.000 1.282 121 A HN 0.978 nan 8.150 nan 0.000 0.421 122 A N 0.570 123.423 122.820 0.055 0.000 2.269 122 A HA 0.891 5.211 4.320 -0.000 0.000 0.319 122 A C -2.591 175.092 177.584 0.164 0.000 1.110 122 A CA -1.806 50.360 52.037 0.215 0.000 0.847 122 A CB 0.256 19.417 19.000 0.268 0.000 1.161 122 A HN 0.584 nan 8.150 nan 0.000 0.497 123 P HA 0.201 nan 4.420 nan 0.000 0.276 123 P C -1.151 176.296 177.300 0.245 0.000 1.244 123 P CA -0.087 63.183 63.100 0.283 0.000 0.801 123 P CB 0.765 32.692 31.700 0.378 0.000 1.006 124 D N 1.466 121.973 120.400 0.179 0.000 2.198 124 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 124 D C -1.616 174.780 176.300 0.159 0.000 1.079 124 D CA -2.452 51.660 54.000 0.186 0.000 0.854 124 D CB 0.715 41.599 40.800 0.140 0.000 1.148 124 D HN 0.065 nan 8.370 nan 0.000 0.456 125 P HA -0.022 nan 4.420 nan 0.000 0.221 125 P C 1.043 178.393 177.300 0.084 0.000 1.145 125 P CA 0.814 63.962 63.100 0.080 0.000 0.795 125 P CB 0.291 32.075 31.700 0.140 0.000 0.775 126 G N -1.544 107.333 108.800 0.129 0.000 2.616 126 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 126 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 126 G C -0.206 174.829 174.900 0.225 0.000 1.284 126 G CA 0.069 45.265 45.100 0.160 0.000 0.823 126 G HN 0.258 nan 8.290 nan 0.000 0.569 127 W N 3.262 124.589 121.300 0.045 0.000 2.374 127 W HA 0.384 5.044 4.660 -0.000 0.000 0.302 127 W C -1.887 174.677 176.519 0.076 0.000 0.942 127 W CA -2.299 55.073 57.345 0.045 0.000 1.666 127 W CB 1.291 30.771 29.460 0.034 0.000 1.593 127 W HN 0.192 nan 8.180 nan 0.000 0.412 128 P HA -0.203 nan 4.420 nan 0.000 0.229 128 P C 0.447 177.909 177.300 0.270 0.000 1.147 128 P CA 1.365 64.547 63.100 0.137 0.000 0.766 128 P CB 0.292 32.007 31.700 0.025 0.000 0.775 129 D N -1.344 119.235 120.400 0.299 0.000 2.368 129 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 129 D C 0.023 176.681 176.300 0.597 0.000 1.112 129 D CA 0.020 54.285 54.000 0.441 0.000 0.834 129 D CB -0.076 40.903 40.800 0.299 0.000 0.953 129 D HN 0.134 nan 8.370 nan 0.000 0.505 130 C N 0.643 120.226 119.300 0.472 0.000 2.561 130 C HA 0.596 5.056 4.460 -0.000 0.000 0.319 130 C C -0.321 174.591 174.990 -0.130 0.000 1.198 130 C CA -1.124 57.998 59.018 0.174 0.000 1.665 130 C CB 0.490 28.312 27.740 0.137 0.000 2.258 130 C HN 0.235 nan 8.230 nan 0.000 0.493 131 F N 1.129 120.773 119.950 -0.508 0.000 2.397 131 F HA 0.461 4.988 4.527 -0.000 0.000 0.331 131 F C 0.153 175.754 175.800 -0.333 0.000 1.090 131 F CA -0.968 56.525 58.000 -0.845 0.000 1.065 131 F CB 0.436 38.501 39.000 -1.559 0.000 1.184 131 F HN 0.569 nan 8.300 nan 0.000 0.499 132 N N 1.696 120.401 118.700 0.008 0.000 2.411 132 N HA 0.002 4.742 4.740 -0.000 0.000 0.259 132 N C 0.518 176.132 175.510 0.173 0.000 1.103 132 N CA 0.119 53.216 53.050 0.078 0.000 0.954 132 N CB 0.982 39.564 38.487 0.159 0.000 1.085 132 N HN 0.885 nan 8.380 nan 0.000 0.485 133 S N 2.141 117.929 115.700 0.146 0.000 2.881 133 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 133 S C 1.512 176.286 174.600 0.290 0.000 0.965 133 S CA 0.062 58.436 58.200 0.289 0.000 0.998 133 S CB -0.165 63.119 63.200 0.140 0.000 0.795 133 S HN 0.638 nan 8.310 nan 0.000 0.518 134 G N 0.437 109.303 108.800 0.109 0.000 2.430 134 G HA2 0.252 4.212 3.960 -0.000 0.000 0.216 134 G HA3 0.252 4.212 3.960 -0.000 0.000 0.216 134 G C 0.172 174.976 174.900 -0.160 0.000 1.146 134 G CA 0.419 45.416 45.100 -0.172 0.000 0.793 134 G HN 0.530 nan 8.290 nan 0.000 0.537 135 V N 0.887 120.758 119.914 -0.073 0.000 2.610 135 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 135 V C -1.304 174.761 176.094 -0.049 0.000 1.067 135 V CA -0.857 61.360 62.300 -0.138 0.000 0.894 135 V CB 1.312 33.060 31.823 -0.125 0.000 1.015 135 V HN 0.351 nan 8.190 nan 0.000 0.432 136 F N 3.423 123.291 119.950 -0.137 0.000 2.645 136 F HA 0.934 5.461 4.527 -0.000 0.000 0.310 136 F C -1.122 174.534 175.800 -0.240 0.000 1.102 136 F CA -1.416 56.440 58.000 -0.240 0.000 0.952 136 F CB 1.639 40.442 39.000 -0.328 0.000 1.326 136 F HN 0.124 nan 8.300 nan 0.000 0.456 137 V N 3.251 123.170 119.914 0.009 0.000 2.398 137 V HA 0.577 4.697 4.120 -0.000 0.000 0.286 137 V C -0.753 175.442 176.094 0.167 0.000 1.026 137 V CA -0.717 61.563 62.300 -0.035 0.000 0.868 137 V CB 0.743 32.462 31.823 -0.172 0.000 0.982 137 V HN 0.942 nan 8.190 nan 0.000 0.443 138 Y N 2.279 122.507 120.300 -0.121 0.000 2.677 138 Y HA 0.817 5.367 4.550 -0.000 0.000 0.334 138 Y C -0.767 175.101 175.900 -0.053 0.000 1.154 138 Y CA -1.515 56.535 58.100 -0.084 0.000 1.070 138 Y CB 2.004 40.297 38.460 -0.278 0.000 1.294 138 Y HN 0.388 nan 8.280 nan 0.000 0.475 139 Q N 3.524 123.268 119.800 -0.093 0.000 2.368 139 Q HA 0.404 4.744 4.340 -0.000 0.000 0.263 139 Q C -2.706 173.242 176.000 -0.087 0.000 1.009 139 Q CA -2.498 53.230 55.803 -0.125 0.000 0.818 139 Q CB 1.870 30.657 28.738 0.083 0.000 1.239 139 Q HN 0.358 nan 8.270 nan 0.000 0.464 140 P HA -0.058 nan 4.420 nan 0.000 0.265 140 P C -0.756 176.664 177.300 0.200 0.000 1.193 140 P CA 0.200 63.288 63.100 -0.020 0.000 0.765 140 P CB 1.004 32.664 31.700 -0.066 0.000 0.823 141 S N 2.286 118.212 115.700 0.376 0.000 2.605 141 S HA 0.093 4.563 4.470 -0.000 0.000 0.279 141 S C 0.486 175.247 174.600 0.268 0.000 1.166 141 S CA -0.701 57.661 58.200 0.271 0.000 0.975 141 S CB 1.087 64.442 63.200 0.257 0.000 1.111 141 S HN 0.178 nan 8.310 nan 0.000 0.465 142 V N 4.970 125.000 119.914 0.193 0.000 2.568 142 V HA -0.105 4.015 4.120 -0.000 0.000 0.253 142 V C 1.777 177.988 176.094 0.195 0.000 1.072 142 V CA 2.779 65.201 62.300 0.203 0.000 1.084 142 V CB -0.495 31.411 31.823 0.139 0.000 0.676 142 V HN 0.933 nan 8.190 nan 0.000 0.469 143 E N -0.318 119.961 120.200 0.131 0.000 2.016 143 E HA -0.148 4.201 4.350 -0.000 0.000 0.190 143 E C 2.234 178.851 176.600 0.028 0.000 0.985 143 E CA 1.806 58.251 56.400 0.076 0.000 0.802 143 E CB -0.558 29.179 29.700 0.063 0.000 0.762 143 E HN 0.563 nan 8.360 nan 0.000 0.448 144 T N 0.620 115.190 114.554 0.026 0.000 2.721 144 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 144 T C 1.532 176.036 174.700 -0.327 0.000 1.038 144 T CA 1.591 63.596 62.100 -0.158 0.000 1.145 144 T CB -0.450 68.343 68.868 -0.125 0.000 0.858 144 T HN 0.240 nan 8.240 nan 0.000 0.459 145 Y N 2.744 122.919 120.300 -0.210 0.000 2.114 145 Y HA -0.142 4.408 4.550 -0.000 0.000 0.284 145 Y C 2.283 178.078 175.900 -0.176 0.000 1.143 145 Y CA 1.252 59.241 58.100 -0.185 0.000 1.135 145 Y CB -0.625 37.840 38.460 0.008 0.000 0.980 145 Y HN 0.135 nan 8.280 nan 0.000 0.499 146 N N 0.163 118.750 118.700 -0.188 0.000 2.223 146 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 146 N C 1.720 177.115 175.510 -0.191 0.000 1.016 146 N CA 1.351 54.269 53.050 -0.221 0.000 0.863 146 N CB -0.276 38.191 38.487 -0.033 0.000 0.983 146 N HN 0.535 nan 8.380 nan 0.000 0.429 147 Q N 1.048 120.751 119.800 -0.161 0.000 2.002 147 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 147 Q C 2.477 178.425 176.000 -0.087 0.000 0.988 147 Q CA 1.003 56.765 55.803 -0.068 0.000 0.843 147 Q CB -0.686 28.058 28.738 0.009 0.000 0.908 147 Q HN 0.419 nan 8.270 nan 0.000 0.420 148 L N 0.101 121.073 121.223 -0.418 0.000 2.012 148 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 148 L C 2.474 179.174 176.870 -0.284 0.000 1.073 148 L CA 0.599 55.157 54.840 -0.471 0.000 0.748 148 L CB -0.632 40.977 42.059 -0.749 0.000 0.891 148 L HN 0.183 nan 8.230 nan 0.000 0.431 149 L N -0.414 120.570 121.223 -0.398 0.000 2.021 149 L HA -0.317 4.023 4.340 -0.000 0.000 0.215 149 L C 2.735 179.515 176.870 -0.150 0.000 1.074 149 L CA 1.960 56.599 54.840 -0.336 0.000 0.760 149 L CB -1.118 40.654 42.059 -0.478 0.000 0.889 149 L HN 0.361 nan 8.230 nan 0.000 0.433 150 H N -0.797 118.168 119.070 -0.176 0.000 2.290 150 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 150 H C 2.206 177.486 175.328 -0.081 0.000 1.087 150 H CA 2.295 58.279 56.048 -0.106 0.000 1.291 150 H CB -0.131 29.583 29.762 -0.079 0.000 1.369 150 H HN 0.175 nan 8.280 nan 0.000 0.492 151 V N 1.691 121.723 119.914 0.198 0.000 2.324 151 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 151 V C 3.135 179.240 176.094 0.017 0.000 1.060 151 V CA 1.874 64.255 62.300 0.135 0.000 1.042 151 V CB -1.439 30.470 31.823 0.144 0.000 0.650 151 V HN 0.612 nan 8.190 nan 0.000 0.450 152 A N -0.438 122.356 122.820 -0.042 0.000 1.865 152 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 152 A C 2.584 180.116 177.584 -0.087 0.000 1.191 152 A CA 2.559 54.550 52.037 -0.077 0.000 0.623 152 A CB -1.037 17.897 19.000 -0.111 0.000 0.826 152 A HN 0.504 nan 8.150 nan 0.000 0.444 153 S N -0.948 114.678 115.700 -0.123 0.000 2.370 153 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 153 S C 2.024 176.538 174.600 -0.142 0.000 1.033 153 S CA 1.982 60.093 58.200 -0.148 0.000 1.011 153 S CB -0.299 62.775 63.200 -0.210 0.000 0.852 153 S HN 0.615 nan 8.310 nan 0.000 0.457 154 E N 0.481 120.589 120.200 -0.152 0.000 2.028 154 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 154 E C 2.092 178.665 176.600 -0.045 0.000 0.984 154 E CA 1.540 57.880 56.400 -0.099 0.000 0.800 154 E CB 0.029 29.705 29.700 -0.040 0.000 0.758 154 E HN 0.819 nan 8.360 nan 0.000 0.448 155 Q N -1.548 118.238 119.800 -0.024 0.000 2.185 155 Q HA 0.325 4.665 4.340 -0.000 0.000 0.234 155 Q C 0.887 176.878 176.000 -0.014 0.000 0.819 155 Q CA 0.069 55.866 55.803 -0.011 0.000 0.961 155 Q CB 1.293 30.036 28.738 0.008 0.000 1.140 155 Q HN 0.191 nan 8.270 nan 0.000 0.492 156 G N 2.176 110.956 108.800 -0.032 0.000 2.641 156 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 156 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 156 G C -0.512 174.359 174.900 -0.049 0.000 1.315 156 G CA 0.006 45.079 45.100 -0.045 0.000 0.907 156 G HN 0.339 nan 8.290 nan 0.000 0.572 157 S N -0.446 115.207 115.700 -0.078 0.000 2.462 157 S HA 0.570 5.040 4.470 -0.000 0.000 0.294 157 S C 1.167 175.703 174.600 -0.106 0.000 1.144 157 S CA 0.418 58.526 58.200 -0.153 0.000 1.088 157 S CB 0.475 63.552 63.200 -0.204 0.000 1.009 157 S HN 1.590 nan 8.310 nan 0.000 0.484 158 F N 3.479 123.384 119.950 -0.076 0.000 2.722 158 F HA 0.238 4.765 4.527 -0.000 0.000 0.298 158 F C 0.939 176.685 175.800 -0.091 0.000 1.175 158 F CA 0.459 58.406 58.000 -0.089 0.000 1.462 158 F CB -0.195 38.737 39.000 -0.113 0.000 1.111 158 F HN 0.569 nan 8.300 nan 0.000 0.592 159 D N -1.458 118.804 120.400 -0.230 0.000 2.594 159 D HA 0.177 4.817 4.640 -0.000 0.000 0.256 159 D C 1.617 177.840 176.300 -0.129 0.000 1.393 159 D CA 0.187 54.114 54.000 -0.122 0.000 0.797 159 D CB -0.206 40.474 40.800 -0.200 0.000 1.110 159 D HN 0.327 nan 8.370 nan 0.000 0.495 160 G N -0.255 108.470 108.800 -0.124 0.000 2.196 160 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.268 160 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.268 160 G C 0.651 175.491 174.900 -0.101 0.000 0.975 160 G CA 0.514 45.560 45.100 -0.090 0.000 0.648 160 G HN 0.885 nan 8.290 nan 0.000 0.538 161 G N -0.807 107.904 108.800 -0.150 0.000 3.016 161 G HA2 0.580 4.540 3.960 -0.000 0.000 0.270 161 G HA3 0.580 4.540 3.960 -0.000 0.000 0.270 161 G C 0.660 175.467 174.900 -0.155 0.000 1.352 161 G CA 0.647 45.673 45.100 -0.122 0.000 1.060 161 G HN 0.308 nan 8.290 nan 0.000 0.538 162 D N -1.247 119.087 120.400 -0.109 0.000 2.234 162 D HA -0.167 4.473 4.640 -0.000 0.000 0.205 162 D C 1.748 177.948 176.300 -0.166 0.000 0.962 162 D CA 0.750 54.684 54.000 -0.109 0.000 0.855 162 D CB -0.017 40.753 40.800 -0.050 0.000 0.951 162 D HN 0.511 nan 8.370 nan 0.000 0.500 163 Q N 0.877 120.562 119.800 -0.191 0.000 2.167 163 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 163 Q C 2.175 177.889 176.000 -0.478 0.000 0.970 163 Q CA 1.606 57.241 55.803 -0.281 0.000 0.855 163 Q CB -0.221 28.390 28.738 -0.211 0.000 0.911 163 Q HN 0.395 nan 8.270 nan 0.000 0.438 164 G N 0.868 109.290 108.800 -0.631 0.000 2.394 164 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 164 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 164 G C 1.281 175.804 174.900 -0.628 0.000 1.165 164 G CA 0.610 44.984 45.100 -1.210 0.000 0.784 164 G HN 0.350 nan 8.290 nan 0.000 0.535 165 L N 0.710 121.726 121.223 -0.345 0.000 1.988 165 L HA 0.161 4.500 4.340 -0.000 0.000 0.207 165 L C 2.664 179.507 176.870 -0.046 0.000 1.071 165 L CA 1.386 56.134 54.840 -0.152 0.000 0.744 165 L CB -0.677 41.304 42.059 -0.129 0.000 0.893 165 L HN 0.165 nan 8.230 nan 0.000 0.433 166 L N 0.038 121.226 121.223 -0.059 0.000 2.263 166 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 166 L C 2.099 179.132 176.870 0.272 0.000 1.111 166 L CA 1.043 55.963 54.840 0.133 0.000 0.773 166 L CB -0.710 41.369 42.059 0.033 0.000 0.906 166 L HN 0.480 nan 8.230 nan 0.000 0.439 167 N N -1.167 117.484 118.700 -0.082 0.000 2.409 167 N HA -0.047 4.693 4.740 -0.000 0.000 0.174 167 N C 1.705 177.331 175.510 0.192 0.000 1.037 167 N CA 1.048 54.045 53.050 -0.089 0.000 0.898 167 N CB 0.343 38.662 38.487 -0.281 0.000 1.010 167 N HN 0.220 nan 8.380 nan 0.000 0.445 168 T N 0.409 115.069 114.554 0.177 0.000 2.904 168 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 168 T C 1.497 176.270 174.700 0.122 0.000 1.059 168 T CA 0.508 62.709 62.100 0.169 0.000 1.137 168 T CB -0.081 68.874 68.868 0.144 0.000 0.879 168 T HN 0.138 nan 8.240 nan 0.000 0.467 169 F N 1.458 121.411 119.950 0.006 0.000 2.049 169 F HA 0.200 4.727 4.527 -0.000 0.000 0.288 169 F C 0.343 176.056 175.800 -0.145 0.000 1.141 169 F CA 0.531 58.439 58.000 -0.153 0.000 1.165 169 F CB -0.268 38.545 39.000 -0.311 0.000 1.012 169 F HN 0.012 nan 8.300 nan 0.000 0.475 170 F N 2.749 122.997 119.950 0.496 0.000 2.662 170 F HA 0.110 4.637 4.527 -0.000 0.000 0.365 170 F C 1.180 177.200 175.800 0.368 0.000 1.222 170 F CA -0.132 58.107 58.000 0.398 0.000 1.315 170 F CB -1.327 37.919 39.000 0.408 0.000 1.711 170 F HN 0.223 nan 8.300 nan 0.000 0.651 171 N N -1.600 117.276 118.700 0.292 0.000 2.362 171 N HA -0.026 4.714 4.740 -0.000 0.000 0.211 171 N C 0.518 176.184 175.510 0.259 0.000 1.170 171 N CA 0.075 53.286 53.050 0.269 0.000 0.828 171 N CB 0.112 38.675 38.487 0.125 0.000 1.034 171 N HN 0.208 nan 8.380 nan 0.000 0.475 172 S N -0.728 115.156 115.700 0.306 0.000 2.540 172 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 172 S C 0.897 175.672 174.600 0.292 0.000 1.008 172 S CA -0.802 57.537 58.200 0.232 0.000 0.939 172 S CB -0.271 63.026 63.200 0.162 0.000 0.865 172 S HN 0.563 nan 8.310 nan 0.000 0.499 173 W N 3.439 124.892 121.300 0.255 0.000 2.321 173 W HA -0.237 4.423 4.660 -0.000 0.000 0.306 173 W C 2.254 178.975 176.519 0.335 0.000 1.217 173 W CA 1.833 59.336 57.345 0.262 0.000 1.257 173 W CB -0.450 29.184 29.460 0.290 0.000 1.145 173 W HN 0.278 nan 8.180 nan 0.000 0.509 174 A N -0.735 122.284 122.820 0.331 0.000 1.969 174 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 174 A C 1.835 179.405 177.584 -0.024 0.000 1.169 174 A CA 2.373 54.464 52.037 0.089 0.000 0.635 174 A CB -1.282 17.929 19.000 0.352 0.000 0.810 174 A HN 0.410 nan 8.150 nan 0.000 0.445 175 T N -4.671 109.891 114.554 0.013 0.000 3.132 175 T HA 0.374 4.724 4.350 -0.000 0.000 0.274 175 T C 0.100 174.763 174.700 -0.063 0.000 1.011 175 T CA 0.315 62.394 62.100 -0.034 0.000 0.899 175 T CB 0.174 69.050 68.868 0.013 0.000 1.089 175 T HN 0.089 nan 8.240 nan 0.000 0.543 176 T N 2.483 116.991 114.554 -0.076 0.000 2.952 176 T HA 0.468 4.818 4.350 -0.000 0.000 0.305 176 T C -1.519 173.128 174.700 -0.088 0.000 1.064 176 T CA -0.431 61.632 62.100 -0.062 0.000 1.008 176 T CB 1.639 70.512 68.868 0.009 0.000 1.078 176 T HN 0.231 nan 8.240 nan 0.000 0.459 177 D N 1.781 122.128 120.400 -0.089 0.000 3.908 177 D HA -0.141 4.499 4.640 -0.000 0.000 0.237 177 D C 0.598 176.816 176.300 -0.136 0.000 1.091 177 D CA 0.039 53.994 54.000 -0.074 0.000 1.147 177 D CB -0.356 40.441 40.800 -0.005 0.000 0.857 177 D HN 0.564 nan 8.370 nan 0.000 0.410 178 I N 3.354 123.801 120.570 -0.205 0.000 2.657 178 I HA -0.155 4.015 4.170 -0.000 0.000 0.261 178 I C 2.350 178.408 176.117 -0.100 0.000 1.212 178 I CA 1.286 62.409 61.300 -0.294 0.000 1.453 178 I CB -0.045 37.805 38.000 -0.250 0.000 1.092 178 I HN 0.322 nan 8.210 nan 0.000 0.452 179 R N -0.046 120.430 120.500 -0.040 0.000 2.280 179 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 179 R C 1.357 177.689 176.300 0.055 0.000 1.043 179 R CA 0.649 56.755 56.100 0.010 0.000 1.006 179 R CB -0.033 30.271 30.300 0.007 0.000 0.885 179 R HN 0.319 nan 8.270 nan 0.000 0.467 180 K N -0.311 120.144 120.400 0.091 0.000 2.410 180 K HA 0.049 4.369 4.320 -0.000 0.000 0.200 180 K C -0.567 176.252 176.600 0.365 0.000 1.023 180 K CA 0.029 56.423 56.287 0.179 0.000 1.149 180 K CB 0.435 33.048 32.500 0.188 0.000 0.859 180 K HN 0.066 nan 8.250 nan 0.000 0.514 181 H N 0.941 120.065 119.070 0.090 0.000 2.700 181 H HA 0.222 4.778 4.556 -0.000 0.000 0.269 181 H C -0.419 175.027 175.328 0.197 0.000 1.222 181 H CA -0.460 55.714 56.048 0.210 0.000 1.254 181 H CB 0.116 29.872 29.762 -0.010 0.000 1.413 181 H HN -0.033 nan 8.280 nan 0.000 0.507 182 L N 4.711 126.090 121.223 0.262 0.000 2.485 182 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 182 L C -1.824 175.207 176.870 0.270 0.000 1.207 182 L CA -1.681 53.230 54.840 0.119 0.000 0.855 182 L CB 0.354 42.409 42.059 -0.006 0.000 1.114 182 L HN 0.376 nan 8.230 nan 0.000 0.485 183 P HA -0.025 nan 4.420 nan 0.000 0.271 183 P C 0.442 177.988 177.300 0.409 0.000 1.216 183 P CA -0.036 63.288 63.100 0.373 0.000 0.771 183 P CB 0.406 32.328 31.700 0.371 0.000 0.864 184 F N 3.953 123.999 119.950 0.160 0.000 2.176 184 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 184 F C 1.610 177.465 175.800 0.091 0.000 1.071 184 F CA 1.037 59.111 58.000 0.124 0.000 1.289 184 F CB -0.041 39.014 39.000 0.091 0.000 1.028 184 F HN 0.287 nan 8.300 nan 0.000 0.494 185 I N -2.800 117.804 120.570 0.056 0.000 3.456 185 I HA -0.172 3.998 4.170 -0.000 0.000 0.291 185 I C 0.924 176.881 176.117 -0.267 0.000 1.307 185 I CA 0.749 61.955 61.300 -0.156 0.000 1.333 185 I CB -0.963 36.956 38.000 -0.135 0.000 1.032 185 I HN 0.094 nan 8.210 nan 0.000 0.506 186 Y N 0.769 121.011 120.300 -0.097 0.000 2.497 186 Y HA 0.201 4.751 4.550 -0.000 0.000 0.265 186 Y C 1.572 177.379 175.900 -0.155 0.000 1.111 186 Y CA 0.195 58.237 58.100 -0.097 0.000 1.288 186 Y CB 0.305 38.739 38.460 -0.044 0.000 1.082 186 Y HN 0.260 nan 8.280 nan 0.000 0.536 187 N N 0.683 119.336 118.700 -0.079 0.000 2.588 187 N HA 0.042 4.782 4.740 -0.000 0.000 0.298 187 N C -1.177 174.088 175.510 -0.409 0.000 1.718 187 N CA -0.104 52.842 53.050 -0.173 0.000 0.888 187 N CB 0.070 38.526 38.487 -0.053 0.000 1.389 187 N HN 0.072 nan 8.380 nan 0.000 0.491 188 L N 2.506 123.363 121.223 -0.611 0.000 2.530 188 L HA 0.186 4.526 4.340 -0.000 0.000 0.273 188 L C 0.438 176.964 176.870 -0.572 0.000 1.141 188 L CA 0.001 54.308 54.840 -0.889 0.000 0.905 188 L CB -0.037 41.666 42.059 -0.593 0.000 1.202 188 L HN 0.254 nan 8.230 nan 0.000 0.473 189 S N 2.753 118.199 115.700 -0.422 0.000 2.528 189 S HA 0.166 4.636 4.470 -0.000 0.000 0.277 189 S C 1.056 175.512 174.600 -0.240 0.000 1.297 189 S CA -0.070 58.007 58.200 -0.206 0.000 1.052 189 S CB 0.642 63.844 63.200 0.004 0.000 0.917 189 S HN 0.874 nan 8.310 nan 0.000 0.492 190 S N 3.394 118.880 115.700 -0.356 0.000 2.954 190 S HA 0.038 4.508 4.470 -0.000 0.000 0.234 190 S C 1.099 175.538 174.600 -0.269 0.000 0.978 190 S CA 0.335 58.326 58.200 -0.348 0.000 1.045 190 S CB -1.267 61.632 63.200 -0.503 0.000 0.807 190 S HN 0.935 nan 8.310 nan 0.000 0.508 191 I N -3.607 116.815 120.570 -0.246 0.000 3.718 191 I HA 0.257 4.427 4.170 -0.000 0.000 0.297 191 I C 1.754 177.689 176.117 -0.303 0.000 1.220 191 I CA -0.059 60.986 61.300 -0.424 0.000 1.381 191 I CB -0.349 37.453 38.000 -0.328 0.000 1.238 191 I HN 0.124 nan 8.210 nan 0.000 0.448 192 S N 2.408 118.093 115.700 -0.025 0.000 2.447 192 S HA -0.010 4.460 4.470 -0.000 0.000 0.233 192 S C 1.810 176.533 174.600 0.204 0.000 1.006 192 S CA 1.542 59.842 58.200 0.168 0.000 0.957 192 S CB -0.561 62.875 63.200 0.392 0.000 0.773 192 S HN 0.662 nan 8.310 nan 0.000 0.507 193 I N -0.491 120.107 120.570 0.047 0.000 3.334 193 I HA 0.064 4.234 4.170 -0.000 0.000 0.282 193 I C 1.232 177.337 176.117 -0.021 0.000 1.313 193 I CA 0.653 61.839 61.300 -0.189 0.000 1.396 193 I CB -1.065 36.585 38.000 -0.583 0.000 1.054 193 I HN 0.529 nan 8.210 nan 0.000 0.495 194 Y N -2.737 117.594 120.300 0.051 0.000 2.491 194 Y HA 0.351 4.901 4.550 -0.000 0.000 0.276 194 Y C 1.810 177.790 175.900 0.133 0.000 1.041 194 Y CA 0.276 58.427 58.100 0.085 0.000 1.191 194 Y CB -0.378 38.123 38.460 0.068 0.000 1.365 194 Y HN 0.002 nan 8.280 nan 0.000 0.566 195 S N 0.639 116.530 115.700 0.318 0.000 2.329 195 S HA -0.114 4.356 4.470 -0.000 0.000 0.215 195 S C 0.811 175.613 174.600 0.336 0.000 1.031 195 S CA 0.903 59.271 58.200 0.281 0.000 0.985 195 S CB -0.587 62.666 63.200 0.090 0.000 0.917 195 S HN 0.614 nan 8.310 nan 0.000 0.441 196 Y N 2.319 122.726 120.300 0.178 0.000 2.883 196 Y HA 0.261 4.811 4.550 -0.000 0.000 0.385 196 Y C 1.087 177.123 175.900 0.227 0.000 1.067 196 Y CA -0.855 57.348 58.100 0.171 0.000 1.682 196 Y CB -0.018 38.529 38.460 0.145 0.000 1.606 196 Y HN 0.214 nan 8.280 nan 0.000 0.508 197 L N 2.867 124.328 121.223 0.397 0.000 2.082 197 L HA -0.228 4.112 4.340 -0.000 0.000 0.223 197 L C -1.038 175.976 176.870 0.239 0.000 1.086 197 L CA 2.314 57.349 54.840 0.325 0.000 0.793 197 L CB -1.550 40.669 42.059 0.267 0.000 0.896 197 L HN 0.339 nan 8.230 nan 0.000 0.441 198 P HA -0.172 nan 4.420 nan 0.000 0.214 198 P C 1.648 178.860 177.300 -0.146 0.000 1.163 198 P CA 2.197 65.318 63.100 0.036 0.000 0.883 198 P CB -0.219 31.555 31.700 0.122 0.000 0.788 199 A N -1.075 121.486 122.820 -0.433 0.000 1.917 199 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 199 A C 2.162 179.745 177.584 -0.002 0.000 1.182 199 A CA 1.784 53.582 52.037 -0.399 0.000 0.633 199 A CB -1.906 16.550 19.000 -0.907 0.000 0.819 199 A HN 0.172 nan 8.150 nan 0.000 0.448 200 F N 0.908 120.861 119.950 0.005 0.000 2.075 200 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 200 F C 2.086 177.902 175.800 0.026 0.000 1.113 200 F CA 2.151 60.217 58.000 0.110 0.000 1.218 200 F CB -0.314 38.784 39.000 0.163 0.000 0.984 200 F HN 0.142 nan 8.300 nan 0.000 0.472 201 K N 0.141 120.462 120.400 -0.131 0.000 2.281 201 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 201 K C 2.131 178.497 176.600 -0.389 0.000 1.046 201 K CA 1.012 57.150 56.287 -0.249 0.000 0.938 201 K CB -0.436 32.029 32.500 -0.058 0.000 0.737 201 K HN 0.413 nan 8.250 nan 0.000 0.458 202 A N 0.382 122.905 122.820 -0.496 0.000 1.887 202 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 202 A C 1.437 178.458 177.584 -0.938 0.000 1.198 202 A CA 0.788 52.321 52.037 -0.839 0.000 0.628 202 A CB -0.088 18.131 19.000 -1.301 0.000 0.847 202 A HN 0.254 nan 8.150 nan 0.000 0.449 203 F N -1.214 118.626 119.950 -0.184 0.000 2.767 203 F HA 0.298 4.825 4.527 -0.000 0.000 0.323 203 F C 2.169 177.860 175.800 -0.181 0.000 1.091 203 F CA -0.134 57.786 58.000 -0.134 0.000 1.192 203 F CB -0.395 38.580 39.000 -0.042 0.000 1.056 203 F HN 0.188 nan 8.300 nan 0.000 0.571 204 G N 0.784 109.417 108.800 -0.278 0.000 2.501 204 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 204 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 204 G C 1.822 176.595 174.900 -0.212 0.000 1.114 204 G CA 1.007 45.859 45.100 -0.413 0.000 0.757 204 G HN 0.419 nan 8.290 nan 0.000 0.559 205 A N 1.574 124.234 122.820 -0.266 0.000 1.902 205 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 205 A C 2.145 179.728 177.584 -0.001 0.000 1.181 205 A CA 1.872 53.844 52.037 -0.108 0.000 0.623 205 A CB -0.442 18.483 19.000 -0.125 0.000 0.818 205 A HN 0.460 nan 8.150 nan 0.000 0.443 206 N N 0.707 119.411 118.700 0.006 0.000 2.494 206 N HA 0.255 4.995 4.740 -0.000 0.000 0.182 206 N C 0.700 176.198 175.510 -0.020 0.000 1.076 206 N CA 0.577 53.629 53.050 0.003 0.000 0.908 206 N CB -0.500 37.995 38.487 0.014 0.000 0.967 206 N HN 0.487 nan 8.380 nan 0.000 0.449 207 A N 1.143 123.979 122.820 0.027 0.000 2.602 207 A HA -0.183 4.137 4.320 -0.000 0.000 0.257 207 A C 0.996 178.516 177.584 -0.106 0.000 0.973 207 A CA 0.703 52.726 52.037 -0.023 0.000 0.862 207 A CB 0.081 19.144 19.000 0.105 0.000 0.855 207 A HN 0.351 nan 8.150 nan 0.000 0.492 208 K N 1.500 121.762 120.400 -0.231 0.000 2.287 208 K HA 0.254 4.574 4.320 -0.000 0.000 0.199 208 K C -0.291 176.166 176.600 -0.238 0.000 1.061 208 K CA 0.627 56.752 56.287 -0.270 0.000 0.976 208 K CB 0.496 32.731 32.500 -0.441 0.000 0.898 208 K HN 0.495 nan 8.250 nan 0.000 0.492 209 V N 1.864 121.629 119.914 -0.248 0.000 2.638 209 V HA 0.280 4.400 4.120 -0.000 0.000 0.306 209 V C -0.729 175.163 176.094 -0.336 0.000 1.052 209 V CA -0.929 61.237 62.300 -0.222 0.000 0.885 209 V CB 2.228 33.967 31.823 -0.139 0.000 0.999 209 V HN -0.185 nan 8.190 nan 0.000 0.424 210 V N 3.422 123.100 119.914 -0.394 0.000 2.547 210 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 210 V C -0.312 175.490 176.094 -0.486 0.000 1.040 210 V CA -0.578 61.324 62.300 -0.664 0.000 0.913 210 V CB 1.704 32.897 31.823 -1.050 0.000 0.992 210 V HN 0.940 nan 8.190 nan 0.000 0.449 211 H N 4.322 123.011 119.070 -0.635 0.000 2.736 211 H HA 0.382 4.938 4.556 -0.000 0.000 0.271 211 H C -0.881 174.181 175.328 -0.443 0.000 1.184 211 H CA -0.828 54.982 56.048 -0.395 0.000 1.378 211 H CB 0.385 29.998 29.762 -0.248 0.000 1.428 211 H HN 0.594 nan 8.280 nan 0.000 0.500 212 F N 6.708 126.553 119.950 -0.175 0.000 2.670 212 F HA 0.014 4.541 4.527 -0.000 0.000 0.345 212 F C 0.685 176.245 175.800 -0.400 0.000 1.303 212 F CA -0.184 57.602 58.000 -0.355 0.000 1.172 212 F CB -0.383 38.349 39.000 -0.446 0.000 1.602 212 F HN 0.348 nan 8.300 nan 0.000 0.679 213 L N 0.045 121.026 121.223 -0.403 0.000 2.400 213 L HA 1.064 5.404 4.340 -0.000 0.000 0.264 213 L C 0.477 177.216 176.870 -0.219 0.000 1.061 213 L CA -0.657 53.954 54.840 -0.382 0.000 0.799 213 L CB 1.289 42.996 42.059 -0.586 0.000 1.240 213 L HN 0.524 nan 8.230 nan 0.000 0.461 214 G N 0.252 108.967 108.800 -0.143 0.000 2.612 214 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 214 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 214 G C 0.148 175.011 174.900 -0.063 0.000 1.274 214 G CA 0.069 45.118 45.100 -0.085 0.000 0.849 214 G HN 1.273 nan 8.290 nan 0.000 0.595 215 Q N -0.652 119.133 119.800 -0.025 0.000 2.001 215 Q HA -0.240 4.100 4.340 -0.000 0.000 0.222 215 Q C 1.158 177.133 176.000 -0.042 0.000 1.063 215 Q CA 2.820 58.614 55.803 -0.015 0.000 0.911 215 Q CB -1.983 26.760 28.738 0.008 0.000 1.041 215 Q HN 1.593 nan 8.270 nan 0.000 0.433 216 T N 2.581 117.124 114.554 -0.018 0.000 2.743 216 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 216 T C 0.021 174.628 174.700 -0.154 0.000 0.945 216 T CA -0.994 61.092 62.100 -0.024 0.000 1.030 216 T CB 1.466 70.390 68.868 0.093 0.000 0.912 216 T HN 0.111 nan 8.240 nan 0.000 0.483 217 K N 3.621 123.712 120.400 -0.515 0.000 2.202 217 K HA 0.220 4.539 4.320 -0.000 0.000 0.264 217 K C -1.787 174.094 176.600 -1.198 0.000 1.010 217 K CA -2.621 52.991 56.287 -1.126 0.000 0.940 217 K CB 0.555 31.787 32.500 -2.114 0.000 0.983 217 K HN 0.168 nan 8.250 nan 0.000 0.475 218 P HA -0.180 nan 4.420 nan 0.000 0.216 218 P C 0.775 177.382 177.300 -1.154 0.000 1.154 218 P CA 1.614 63.703 63.100 -1.686 0.000 0.865 218 P CB -0.117 29.889 31.700 -2.823 0.000 0.789 219 W N -1.602 119.075 121.300 -1.037 0.000 2.848 219 W HA 0.104 4.764 4.660 0.000 0.000 0.241 219 W C 0.959 177.431 176.519 -0.079 0.000 1.289 219 W CA 0.250 57.238 57.345 -0.594 0.000 1.396 219 W CB -1.725 27.442 29.460 -0.487 0.000 1.138 219 W HN -0.116 nan 8.180 nan 0.000 0.677 220 N N -0.709 117.964 118.700 -0.046 0.000 2.254 220 N HA -0.008 4.732 4.740 -0.000 0.000 0.190 220 N C -0.337 175.286 175.510 0.189 0.000 1.107 220 N CA 0.020 53.131 53.050 0.102 0.000 0.869 220 N CB -0.277 38.188 38.487 -0.037 0.000 0.983 220 N HN 0.056 nan 8.380 nan 0.000 0.487 221 Y N 1.298 121.618 120.300 0.033 0.000 2.281 221 Y HA 0.187 4.737 4.550 -0.000 0.000 0.337 221 Y C 1.000 176.858 175.900 -0.069 0.000 1.304 221 Y CA -0.297 57.800 58.100 -0.005 0.000 1.465 221 Y CB 0.458 38.930 38.460 0.021 0.000 1.350 221 Y HN -0.270 nan 8.280 nan 0.000 0.575 222 T N 1.857 116.365 114.554 -0.076 0.000 2.779 222 T HA 0.239 4.589 4.350 -0.000 0.000 0.280 222 T C -1.493 173.002 174.700 -0.341 0.000 0.987 222 T CA -0.469 61.515 62.100 -0.193 0.000 0.966 222 T CB 0.217 69.016 68.868 -0.114 0.000 0.933 222 T HN 0.349 nan 8.240 nan 0.000 0.442 223 Y N 3.104 122.950 120.300 -0.757 0.000 2.335 223 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 223 Y C -0.143 175.580 175.900 -0.294 0.000 0.987 223 Y CA -1.476 56.200 58.100 -0.708 0.000 1.140 223 Y CB 0.867 38.621 38.460 -1.177 0.000 1.173 223 Y HN 0.519 nan 8.280 nan 0.000 0.486 224 D N 4.222 124.233 120.400 -0.648 0.000 2.393 224 D HA 0.026 4.666 4.640 -0.000 0.000 0.232 224 D C 1.143 176.983 176.300 -0.767 0.000 1.192 224 D CA 0.289 53.992 54.000 -0.494 0.000 0.882 224 D CB 1.399 42.008 40.800 -0.319 0.000 1.038 224 D HN 0.814 nan 8.370 nan 0.000 0.499 225 T N 3.016 117.291 114.554 -0.465 0.000 2.803 225 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 225 T C 1.610 176.216 174.700 -0.157 0.000 1.052 225 T CA 1.713 63.674 62.100 -0.232 0.000 1.136 225 T CB 0.114 69.018 68.868 0.061 0.000 0.864 225 T HN 0.210 nan 8.240 nan 0.000 0.467 226 K N 0.787 121.099 120.400 -0.146 0.000 2.007 226 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 226 K C 2.489 179.028 176.600 -0.102 0.000 1.047 226 K CA 2.197 58.432 56.287 -0.087 0.000 0.937 226 K CB -0.975 31.485 32.500 -0.068 0.000 0.718 226 K HN 0.528 nan 8.250 nan 0.000 0.438 227 T N -1.439 113.024 114.554 -0.152 0.000 3.035 227 T HA 0.033 4.383 4.350 -0.000 0.000 0.268 227 T C 0.119 174.741 174.700 -0.130 0.000 1.109 227 T CA 0.380 62.406 62.100 -0.125 0.000 1.119 227 T CB -0.352 68.438 68.868 -0.131 0.000 0.900 227 T HN 0.306 nan 8.240 nan 0.000 0.503 228 K N 1.369 121.623 120.400 -0.243 0.000 3.372 228 K HA -0.133 4.187 4.320 -0.000 0.000 0.272 228 K C -0.405 176.177 176.600 -0.031 0.000 1.037 228 K CA 0.500 56.696 56.287 -0.152 0.000 0.777 228 K CB -1.976 30.567 32.500 0.071 0.000 1.347 228 K HN 0.870 nan 8.250 nan 0.000 0.460 229 S N -2.576 112.954 115.700 -0.283 0.000 2.645 229 S HA 0.579 5.049 4.470 -0.000 0.000 0.268 229 S C -0.388 174.196 174.600 -0.027 0.000 1.110 229 S CA -0.685 57.562 58.200 0.079 0.000 0.823 229 S CB 1.722 64.946 63.200 0.039 0.000 1.091 229 S HN 0.489 nan 8.310 nan 0.000 0.466 230 V N -0.702 119.280 119.914 0.113 0.000 2.834 230 V HA 0.891 5.011 4.120 -0.000 0.000 0.313 230 V C 0.370 176.468 176.094 0.005 0.000 1.060 230 V CA -1.030 61.288 62.300 0.030 0.000 0.989 230 V CB 1.075 32.978 31.823 0.133 0.000 1.041 230 V HN 1.171 nan 8.190 nan 0.000 0.459 231 R N 2.020 122.496 120.500 -0.041 0.000 2.640 231 R HA 0.410 4.750 4.340 -0.000 0.000 0.270 231 R C -0.067 176.205 176.300 -0.046 0.000 1.024 231 R CA 1.124 57.184 56.100 -0.066 0.000 1.085 231 R CB 0.339 30.574 30.300 -0.109 0.000 0.963 231 R HN 1.126 nan 8.270 nan 0.000 0.426 232 S N 3.051 118.719 115.700 -0.054 0.000 2.776 232 S HA 0.330 4.800 4.470 -0.000 0.000 0.284 232 S C -1.293 173.271 174.600 -0.059 0.000 1.160 232 S CA -0.401 57.769 58.200 -0.051 0.000 1.051 232 S CB 0.018 63.194 63.200 -0.039 0.000 1.037 232 S HN 0.805 nan 8.310 nan 0.000 0.485 240 T N -2.115 112.440 114.554 0.002 0.000 2.626 240 T HA 0.299 4.649 4.350 -0.000 0.000 0.285 240 T C 0.253 174.870 174.700 -0.137 0.000 1.194 240 T CA 0.152 62.229 62.100 -0.038 0.000 1.112 240 T CB 0.436 69.260 68.868 -0.074 0.000 1.714 240 T HN 0.589 nan 8.240 nan 0.000 0.457 241 H N 0.845 119.845 119.070 -0.115 0.000 2.535 241 H HA 0.250 4.806 4.556 -0.000 0.000 0.273 241 H C -1.588 173.765 175.328 0.042 0.000 0.983 241 H CA 0.676 56.690 56.048 -0.057 0.000 1.238 241 H CB -1.384 28.448 29.762 0.118 0.000 1.412 241 H HN 0.215 nan 8.280 nan 0.000 0.562 242 P HA -0.171 nan 4.420 nan 0.000 0.218 242 P C 1.550 178.940 177.300 0.150 0.000 1.148 242 P CA 1.919 65.018 63.100 -0.002 0.000 0.822 242 P CB -0.050 31.597 31.700 -0.088 0.000 0.784 243 Q N -1.157 118.630 119.800 -0.021 0.000 2.182 243 Q HA -0.241 4.099 4.340 -0.000 0.000 0.213 243 Q C 1.667 177.683 176.000 0.027 0.000 1.000 243 Q CA 2.003 57.752 55.803 -0.091 0.000 0.889 243 Q CB -0.699 27.841 28.738 -0.331 0.000 0.932 243 Q HN 0.275 nan 8.270 nan 0.000 0.415 244 F N -1.644 118.494 119.950 0.313 0.000 2.187 244 F HA -0.109 4.418 4.527 -0.000 0.000 0.295 244 F C 1.821 177.943 175.800 0.536 0.000 1.091 244 F CA -0.159 58.074 58.000 0.389 0.000 1.308 244 F CB -0.058 39.100 39.000 0.262 0.000 1.030 244 F HN 0.109 nan 8.300 nan 0.000 0.487 245 L N 0.626 122.232 121.223 0.639 0.000 2.191 245 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 245 L C 1.868 178.991 176.870 0.422 0.000 1.103 245 L CA 1.462 56.484 54.840 0.304 0.000 0.769 245 L CB -1.010 41.127 42.059 0.129 0.000 0.908 245 L HN 0.068 nan 8.230 nan 0.000 0.438 246 N N -1.207 117.725 118.700 0.387 0.000 2.300 246 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 246 N C 1.884 177.595 175.510 0.335 0.000 1.016 246 N CA 1.110 54.386 53.050 0.376 0.000 0.876 246 N CB -0.112 38.554 38.487 0.299 0.000 0.979 246 N HN 0.171 nan 8.380 nan 0.000 0.432 247 V N -0.139 119.979 119.914 0.339 0.000 2.427 247 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 247 V C 2.004 178.250 176.094 0.254 0.000 1.051 247 V CA 1.144 63.614 62.300 0.284 0.000 1.048 247 V CB -0.579 31.440 31.823 0.327 0.000 0.666 247 V HN 0.364 nan 8.190 nan 0.000 0.456 248 W N -0.207 121.156 121.300 0.105 0.000 2.354 248 W HA -0.193 4.466 4.660 -0.000 0.000 0.315 248 W C 2.232 178.633 176.519 -0.196 0.000 1.206 248 W CA 1.606 58.903 57.345 -0.080 0.000 1.290 248 W CB -0.369 28.901 29.460 -0.317 0.000 1.152 248 W HN 0.255 nan 8.180 nan 0.000 0.489 249 W N 0.613 122.046 121.300 0.221 0.000 2.363 249 W HA -0.167 4.493 4.660 -0.000 0.000 0.296 249 W C 2.243 178.588 176.519 -0.290 0.000 1.212 249 W CA 1.927 59.192 57.345 -0.133 0.000 1.260 249 W CB -0.997 28.019 29.460 -0.741 0.000 1.131 249 W HN -0.027 nan 8.180 nan 0.000 0.530 250 D N 0.199 120.617 120.400 0.031 0.000 2.123 250 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 250 D C 1.924 178.212 176.300 -0.020 0.000 0.992 250 D CA 1.792 55.826 54.000 0.056 0.000 0.833 250 D CB -0.252 40.615 40.800 0.112 0.000 0.954 250 D HN 0.083 nan 8.370 nan 0.000 0.455 251 I N -0.447 120.065 120.570 -0.096 0.000 2.252 251 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 251 I C 1.996 177.959 176.117 -0.256 0.000 1.102 251 I CA 0.514 61.705 61.300 -0.182 0.000 1.385 251 I CB -0.372 37.487 38.000 -0.235 0.000 1.064 251 I HN 0.082 nan 8.210 nan 0.000 0.414 252 F N 1.798 121.409 119.950 -0.565 0.000 2.126 252 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 252 F C 2.528 178.180 175.800 -0.246 0.000 1.096 252 F CA 2.037 59.684 58.000 -0.587 0.000 1.255 252 F CB -0.521 37.911 39.000 -0.946 0.000 0.997 252 F HN -0.069 nan 8.300 nan 0.000 0.479 253 T N -0.880 113.630 114.554 -0.072 0.000 2.770 253 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 253 T C 1.886 176.541 174.700 -0.074 0.000 1.039 253 T CA 1.925 64.019 62.100 -0.011 0.000 1.142 253 T CB -0.460 68.535 68.868 0.212 0.000 0.868 253 T HN 0.271 nan 8.240 nan 0.000 0.435 254 T N 1.380 115.897 114.554 -0.061 0.000 2.770 254 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 254 T C 2.232 176.866 174.700 -0.110 0.000 1.039 254 T CA 1.277 63.341 62.100 -0.059 0.000 1.142 254 T CB -0.148 68.697 68.868 -0.038 0.000 0.868 254 T HN 0.261 nan 8.240 nan 0.000 0.435 255 S N -0.139 115.464 115.700 -0.163 0.000 2.497 255 S HA 0.180 4.650 4.470 -0.000 0.000 0.221 255 S C 2.062 176.530 174.600 -0.220 0.000 1.037 255 S CA -0.067 58.031 58.200 -0.171 0.000 0.920 255 S CB 0.275 63.377 63.200 -0.163 0.000 0.800 255 S HN 0.206 nan 8.310 nan 0.000 0.505 256 V N 1.311 121.014 119.914 -0.352 0.000 2.403 256 V HA -0.017 4.103 4.120 -0.000 0.000 0.239 256 V C 2.253 178.075 176.094 -0.454 0.000 1.041 256 V CA 0.863 62.904 62.300 -0.431 0.000 1.051 256 V CB -0.865 30.588 31.823 -0.616 0.000 0.704 256 V HN 0.258 nan 8.190 nan 0.000 0.472 257 V N 0.860 120.373 119.914 -0.668 0.000 2.233 257 V HA -0.296 3.824 4.120 -0.000 0.000 0.256 257 V C 0.178 176.163 176.094 -0.180 0.000 1.069 257 V CA 3.160 65.206 62.300 -0.423 0.000 1.054 257 V CB -2.291 29.358 31.823 -0.290 0.000 0.664 257 V HN 0.463 nan 8.190 nan 0.000 0.453 258 P HA -0.227 nan 4.420 nan 0.000 0.216 258 P C 1.920 179.207 177.300 -0.022 0.000 1.167 258 P CA 1.708 64.771 63.100 -0.062 0.000 0.914 258 P CB -0.187 31.475 31.700 -0.064 0.000 0.793 259 L N -1.209 120.002 121.223 -0.021 0.000 1.990 259 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 259 L C 2.374 179.362 176.870 0.196 0.000 1.072 259 L CA 1.860 56.752 54.840 0.087 0.000 0.755 259 L CB -1.347 40.738 42.059 0.044 0.000 0.889 259 L HN -0.104 nan 8.230 nan 0.000 0.432 260 L N -1.104 120.151 121.223 0.053 0.000 2.012 260 L HA -0.299 4.041 4.340 -0.000 0.000 0.210 260 L C 2.679 179.638 176.870 0.149 0.000 1.073 260 L CA 1.707 56.594 54.840 0.079 0.000 0.748 260 L CB -0.620 41.420 42.059 -0.031 0.000 0.891 260 L HN 0.413 nan 8.230 nan 0.000 0.431 261 Q N -0.484 119.359 119.800 0.072 0.000 2.152 261 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 261 Q C 2.183 178.225 176.000 0.070 0.000 0.985 261 Q CA 1.579 57.421 55.803 0.064 0.000 0.863 261 Q CB -0.187 28.566 28.738 0.026 0.000 0.904 261 Q HN 0.593 nan 8.270 nan 0.000 0.422 262 Q N -0.656 119.184 119.800 0.067 0.000 2.291 262 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 262 Q C 0.751 176.653 176.000 -0.164 0.000 0.976 262 Q CA 0.812 56.571 55.803 -0.073 0.000 0.875 262 Q CB 0.123 28.758 28.738 -0.172 0.000 0.927 262 Q HN 0.374 nan 8.270 nan 0.000 0.450 263 F N -1.016 118.926 119.950 -0.013 0.000 2.641 263 F HA 0.288 4.815 4.527 -0.000 0.000 0.302 263 F C 1.417 177.216 175.800 -0.000 0.000 1.098 263 F CA 0.323 58.319 58.000 -0.007 0.000 1.318 263 F CB 0.597 39.593 39.000 -0.008 0.000 1.035 263 F HN 0.055 nan 8.300 nan 0.000 0.551 264 G N 0.310 109.193 108.800 0.140 0.000 2.175 264 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 264 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 264 G C 1.310 176.272 174.900 0.102 0.000 0.979 264 G CA 0.511 45.666 45.100 0.093 0.000 0.663 264 G HN 0.314 nan 8.290 nan 0.000 0.533 265 L N -0.459 120.843 121.223 0.131 0.000 2.081 265 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 265 L C 1.877 178.801 176.870 0.090 0.000 1.080 265 L CA 2.052 56.950 54.840 0.096 0.000 0.754 265 L CB -0.935 41.169 42.059 0.074 0.000 0.893 265 L HN 0.298 nan 8.230 nan 0.000 0.433 266 V N 0.000 119.970 119.914 0.094 0.000 2.409 266 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 266 V CA 0.000 62.364 62.300 0.107 0.000 1.235 266 V CB 0.000 31.893 31.823 0.117 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556