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_A 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 SVRSXXXDPT 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 -0.063 0.000 1.140 -1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 -1 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 2 D N 0.597 121.024 120.400 0.046 0.000 2.479 2 D HA 0.178 4.818 4.640 0.000 0.000 0.218 2 D C 0.196 176.605 176.300 0.182 0.000 1.177 2 D CA -0.170 53.878 54.000 0.080 0.000 0.830 2 D CB 0.365 41.161 40.800 -0.008 0.000 1.014 2 D HN 0.500 nan 8.370 nan 0.000 0.503 3 Q N 0.287 120.125 119.800 0.063 0.000 2.337 3 Q HA 0.745 5.085 4.340 0.000 0.000 0.270 3 Q C -1.164 174.695 176.000 -0.235 0.000 1.043 3 Q CA -0.893 54.806 55.803 -0.173 0.000 0.794 3 Q CB 2.910 31.268 28.738 -0.634 0.000 1.281 3 Q HN 0.225 nan 8.270 nan 0.000 0.446 4 A N 1.796 124.444 122.820 -0.287 0.000 2.602 4 A HA 0.787 5.107 4.320 0.000 0.000 0.290 4 A C -1.876 175.618 177.584 -0.150 0.000 1.114 4 A CA -0.622 51.247 52.037 -0.280 0.000 0.683 4 A CB 1.099 19.631 19.000 -0.780 0.000 1.281 4 A HN 0.561 nan 8.150 nan 0.000 0.416 5 F N 0.672 120.579 119.950 -0.073 0.000 2.404 5 F HA 0.543 5.070 4.527 0.000 0.000 0.354 5 F C 0.159 175.882 175.800 -0.129 0.000 1.122 5 F CA -0.204 57.751 58.000 -0.073 0.000 1.080 5 F CB 1.997 40.960 39.000 -0.061 0.000 1.131 5 F HN 0.288 nan 8.300 nan 0.000 0.471 6 V N 2.519 122.384 119.914 -0.081 0.000 2.513 6 V HA 0.688 4.808 4.120 0.000 0.000 0.299 6 V C -0.094 175.656 176.094 -0.575 0.000 1.035 6 V CA -0.543 61.661 62.300 -0.161 0.000 0.889 6 V CB 1.847 33.667 31.823 -0.006 0.000 0.988 6 V HN 0.795 nan 8.190 nan 0.000 0.440 7 T N 3.590 117.884 114.554 -0.433 0.000 2.883 7 T HA 0.730 5.080 4.350 0.000 0.000 0.296 7 T C -1.813 172.711 174.700 -0.294 0.000 1.117 7 T CA -0.428 61.322 62.100 -0.585 0.000 1.006 7 T CB 1.622 70.361 68.868 -0.214 0.000 1.191 7 T HN 0.557 nan 8.240 nan 0.000 0.508 8 L N 2.261 123.411 121.223 -0.123 0.000 2.362 8 L HA 0.841 5.181 4.340 0.000 0.000 0.271 8 L C -0.554 176.310 176.870 -0.011 0.000 1.002 8 L CA -0.046 54.812 54.840 0.030 0.000 0.818 8 L CB 2.234 44.429 42.059 0.227 0.000 1.298 8 L HN 0.673 nan 8.230 nan 0.000 0.420 9 T N 1.762 116.281 114.554 -0.058 0.000 3.009 9 T HA 0.296 4.646 4.350 0.000 0.000 0.346 9 T C 0.673 175.328 174.700 -0.075 0.000 1.092 9 T CA 0.200 62.262 62.100 -0.063 0.000 1.080 9 T CB 0.208 69.003 68.868 -0.122 0.000 1.037 9 T HN 0.840 nan 8.240 nan 0.000 0.487 10 T N 2.310 116.798 114.554 -0.110 0.000 3.118 10 T HA 0.162 4.512 4.350 0.000 0.000 0.260 10 T C 0.643 175.299 174.700 -0.073 0.000 1.139 10 T CA 0.226 62.260 62.100 -0.110 0.000 1.085 10 T CB -0.535 68.225 68.868 -0.180 0.000 0.934 10 T HN 0.811 nan 8.240 nan 0.000 0.518 11 N N -1.001 117.670 118.700 -0.048 0.000 3.465 11 N HA 0.134 4.874 4.740 0.000 0.000 0.244 11 N C -0.915 174.576 175.510 -0.032 0.000 1.454 11 N CA -0.551 52.486 53.050 -0.021 0.000 0.865 11 N CB 0.152 38.648 38.487 0.014 0.000 1.439 11 N HN -0.222 nan 8.380 nan 0.000 0.480 12 D N -0.401 119.973 120.400 -0.043 0.000 2.182 12 D HA -0.012 4.628 4.640 0.000 0.000 0.201 12 D C 1.739 177.939 176.300 -0.165 0.000 0.986 12 D CA 2.153 56.103 54.000 -0.082 0.000 0.847 12 D CB -0.276 40.494 40.800 -0.050 0.000 0.942 12 D HN 0.630 nan 8.370 nan 0.000 0.467 13 A N 0.042 122.761 122.820 -0.168 0.000 1.835 13 A HA -0.215 4.105 4.320 0.000 0.000 0.215 13 A C 1.878 178.860 177.584 -1.004 0.000 1.199 13 A CA 1.218 52.971 52.037 -0.472 0.000 0.615 13 A CB -1.275 17.610 19.000 -0.191 0.000 0.838 13 A HN 0.260 nan 8.150 nan 0.000 0.444 14 Y N 0.207 120.049 120.300 -0.762 0.000 2.315 14 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 14 Y C 2.853 178.437 175.900 -0.527 0.000 1.154 14 Y CA 0.565 58.193 58.100 -0.786 0.000 1.229 14 Y CB -0.699 37.625 38.460 -0.226 0.000 0.980 14 Y HN 0.348 nan 8.280 nan 0.000 0.540 15 A N 0.368 123.048 122.820 -0.232 0.000 1.948 15 A HA -0.291 4.029 4.320 0.000 0.000 0.220 15 A C 2.231 179.715 177.584 -0.167 0.000 1.177 15 A CA 2.106 54.041 52.037 -0.170 0.000 0.636 15 A CB -0.521 18.391 19.000 -0.145 0.000 0.815 15 A HN 0.467 nan 8.150 nan 0.000 0.449 16 K N -1.078 119.165 120.400 -0.262 0.000 2.025 16 K HA -0.066 4.254 4.320 0.000 0.000 0.207 16 K C 2.211 178.806 176.600 -0.010 0.000 1.049 16 K CA 1.040 57.272 56.287 -0.092 0.000 0.933 16 K CB -0.523 31.902 32.500 -0.125 0.000 0.714 16 K HN 0.453 nan 8.250 nan 0.000 0.438 17 G N 1.413 110.149 108.800 -0.106 0.000 2.442 17 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 17 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 17 G C 1.646 176.659 174.900 0.189 0.000 1.141 17 G CA 1.060 46.338 45.100 0.297 0.000 0.763 17 G HN 0.358 nan 8.290 nan 0.000 0.554 18 A N 0.523 123.389 122.820 0.076 0.000 1.902 18 A HA 0.077 4.397 4.320 0.000 0.000 0.217 18 A C 2.436 180.154 177.584 0.224 0.000 1.181 18 A CA 1.298 53.404 52.037 0.116 0.000 0.623 18 A CB -0.374 18.597 19.000 -0.049 0.000 0.818 18 A HN 0.369 nan 8.150 nan 0.000 0.443 19 L N -0.561 120.733 121.223 0.118 0.000 2.056 19 L HA -0.146 4.194 4.340 0.000 0.000 0.207 19 L C 2.508 179.355 176.870 -0.039 0.000 1.078 19 L CA 1.042 55.930 54.840 0.081 0.000 0.749 19 L CB -0.496 41.567 42.059 0.007 0.000 0.901 19 L HN 0.265 nan 8.230 nan 0.000 0.433 20 V N -0.203 119.648 119.914 -0.104 0.000 2.358 20 V HA -0.286 3.834 4.120 0.000 0.000 0.246 20 V C 2.319 178.321 176.094 -0.153 0.000 1.047 20 V CA 1.382 63.512 62.300 -0.284 0.000 1.035 20 V CB -0.351 31.053 31.823 -0.698 0.000 0.658 20 V HN 0.341 nan 8.190 nan 0.000 0.452 21 L N 0.565 121.780 121.223 -0.013 0.000 1.944 21 L HA -0.181 4.159 4.340 0.000 0.000 0.218 21 L C 2.543 179.348 176.870 -0.109 0.000 1.075 21 L CA 2.444 57.287 54.840 0.004 0.000 0.767 21 L CB -1.142 40.971 42.059 0.090 0.000 0.890 21 L HN 0.426 nan 8.230 nan 0.000 0.434 22 G N -1.156 107.559 108.800 -0.142 0.000 2.529 22 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 22 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 22 G C 1.593 176.296 174.900 -0.329 0.000 1.177 22 G CA 1.122 45.964 45.100 -0.429 0.000 0.773 22 G HN 0.494 nan 8.290 nan 0.000 0.573 23 S N 0.795 116.351 115.700 -0.241 0.000 2.374 23 S HA -0.207 4.263 4.470 0.000 0.000 0.227 23 S C 2.799 177.292 174.600 -0.179 0.000 1.037 23 S CA 1.976 60.052 58.200 -0.207 0.000 1.024 23 S CB -0.393 62.690 63.200 -0.195 0.000 0.861 23 S HN 0.733 nan 8.310 nan 0.000 0.456 24 S N 1.721 117.336 115.700 -0.143 0.000 2.383 24 S HA 0.034 4.504 4.470 0.000 0.000 0.227 24 S C 1.838 176.426 174.600 -0.020 0.000 1.026 24 S CA 0.741 58.915 58.200 -0.044 0.000 0.981 24 S CB -0.700 62.505 63.200 0.009 0.000 0.818 24 S HN 0.414 nan 8.310 nan 0.000 0.472 25 L N 1.002 122.127 121.223 -0.163 0.000 2.012 25 L HA -0.116 4.224 4.340 0.000 0.000 0.210 25 L C 2.916 179.663 176.870 -0.206 0.000 1.073 25 L CA 1.659 56.338 54.840 -0.269 0.000 0.748 25 L CB -0.426 41.331 42.059 -0.503 0.000 0.891 25 L HN 0.351 nan 8.230 nan 0.000 0.431 26 K N -0.433 119.839 120.400 -0.214 0.000 2.001 26 K HA -0.254 4.066 4.320 0.000 0.000 0.208 26 K C 2.064 178.575 176.600 -0.148 0.000 1.048 26 K CA 1.470 57.652 56.287 -0.175 0.000 0.932 26 K CB -0.242 32.147 32.500 -0.184 0.000 0.715 26 K HN 0.265 nan 8.250 nan 0.000 0.437 27 Q N 0.464 120.156 119.800 -0.180 0.000 2.268 27 Q HA -0.215 4.125 4.340 0.000 0.000 0.210 27 Q C 0.735 176.526 176.000 -0.348 0.000 0.988 27 Q CA 1.476 57.125 55.803 -0.257 0.000 0.883 27 Q CB 0.042 28.595 28.738 -0.309 0.000 0.911 27 Q HN 0.444 nan 8.270 nan 0.000 0.430 28 H N 0.201 119.214 119.070 -0.094 0.000 2.524 28 H HA 0.217 4.773 4.556 0.000 0.000 0.299 28 H C -0.268 175.024 175.328 -0.061 0.000 1.074 28 H CA 0.027 56.033 56.048 -0.069 0.000 1.115 28 H CB 0.134 29.853 29.762 -0.072 0.000 1.522 28 H HN 0.250 nan 8.280 nan 0.000 0.543 29 R N 0.635 121.124 120.500 -0.018 0.000 3.127 29 R HA -0.149 4.191 4.340 0.000 0.000 0.247 29 R C 0.230 176.532 176.300 0.003 0.000 0.896 29 R CA 0.706 56.795 56.100 -0.017 0.000 0.624 29 R CB -2.010 28.287 30.300 -0.006 0.000 1.154 29 R HN 0.195 nan 8.270 nan 0.000 0.474 30 T N -0.971 113.568 114.554 -0.025 0.000 2.913 30 T HA 0.272 4.622 4.350 0.000 0.000 0.297 30 T C 1.393 176.105 174.700 0.020 0.000 1.029 30 T CA 0.031 62.139 62.100 0.013 0.000 1.104 30 T CB 1.055 69.886 68.868 -0.062 0.000 0.964 30 T HN 0.423 nan 8.240 nan 0.000 0.532 31 S N 3.665 119.397 115.700 0.053 0.000 2.540 31 S HA 0.307 4.777 4.470 0.000 0.000 0.218 31 S C 0.812 175.409 174.600 -0.006 0.000 0.977 31 S CA -0.680 57.528 58.200 0.012 0.000 0.918 31 S CB 0.157 63.358 63.200 0.003 0.000 0.806 31 S HN 0.552 nan 8.310 nan 0.000 0.496 32 R N 1.667 122.192 120.500 0.041 0.000 2.527 32 R HA 0.519 4.859 4.340 0.000 0.000 0.243 32 R C 0.294 176.630 176.300 0.059 0.000 1.206 32 R CA -0.585 55.513 56.100 -0.004 0.000 1.134 32 R CB 0.232 30.510 30.300 -0.037 0.000 1.347 32 R HN 0.294 nan 8.270 nan 0.000 0.580 33 R N 0.457 120.990 120.500 0.054 0.000 2.573 33 R HA 0.486 4.826 4.340 0.000 0.000 0.272 33 R C -0.266 176.076 176.300 0.070 0.000 1.009 33 R CA -0.734 55.405 56.100 0.065 0.000 1.059 33 R CB 0.569 30.951 30.300 0.137 0.000 1.112 33 R HN 0.337 nan 8.270 nan 0.000 0.517 34 L N 1.616 122.858 121.223 0.032 0.000 2.318 34 L HA 0.503 4.843 4.340 0.000 0.000 0.277 34 L C -0.234 176.791 176.870 0.257 0.000 1.008 34 L CA -0.692 54.159 54.840 0.019 0.000 0.846 34 L CB 1.691 43.530 42.059 -0.368 0.000 1.220 34 L HN 0.664 nan 8.230 nan 0.000 0.423 35 A N 3.351 126.340 122.820 0.283 0.000 2.337 35 A HA 0.856 5.176 4.320 0.000 0.000 0.331 35 A C -1.045 176.656 177.584 0.195 0.000 1.137 35 A CA -0.620 51.579 52.037 0.270 0.000 0.807 35 A CB 2.286 21.358 19.000 0.118 0.000 1.250 35 A HN 0.433 nan 8.150 nan 0.000 0.468 36 V N 2.956 122.827 119.914 -0.071 0.000 2.733 36 V HA 0.554 4.674 4.120 0.000 0.000 0.306 36 V C -1.352 174.626 176.094 -0.193 0.000 1.084 36 V CA -0.624 61.459 62.300 -0.362 0.000 0.905 36 V CB 1.566 32.705 31.823 -1.141 0.000 1.010 36 V HN 0.803 nan 8.190 nan 0.000 0.424 37 L N 6.575 127.733 121.223 -0.108 0.000 2.276 37 L HA 0.694 5.034 4.340 0.000 0.000 0.286 37 L C 0.467 177.290 176.870 -0.078 0.000 1.061 37 L CA -0.086 54.729 54.840 -0.041 0.000 0.807 37 L CB 1.732 43.826 42.059 0.059 0.000 1.177 37 L HN 0.884 nan 8.230 nan 0.000 0.429 38 T N -1.211 113.294 114.554 -0.081 0.000 2.924 38 T HA 0.708 5.058 4.350 0.000 0.000 0.291 38 T C -0.150 174.513 174.700 -0.062 0.000 1.045 38 T CA -0.704 61.345 62.100 -0.085 0.000 1.015 38 T CB 2.111 70.917 68.868 -0.103 0.000 1.103 38 T HN 0.596 nan 8.240 nan 0.000 0.496 39 T N -1.565 112.956 114.554 -0.055 0.000 2.942 39 T HA 0.580 4.931 4.350 0.000 0.000 0.289 39 T C -2.148 172.529 174.700 -0.038 0.000 1.044 39 T CA -2.148 59.927 62.100 -0.042 0.000 1.023 39 T CB 1.255 70.104 68.868 -0.031 0.000 1.123 39 T HN 0.296 nan 8.240 nan 0.000 0.512 40 P HA -0.100 nan 4.420 nan 0.000 0.220 40 P C 1.402 178.691 177.300 -0.019 0.000 1.144 40 P CA 0.808 63.895 63.100 -0.022 0.000 0.800 40 P CB 0.095 31.787 31.700 -0.014 0.000 0.772 41 Q N -0.534 119.255 119.800 -0.019 0.000 2.364 41 Q HA -0.022 4.318 4.340 0.000 0.000 0.207 41 Q C 0.160 176.147 176.000 -0.022 0.000 0.970 41 Q CA 0.582 56.375 55.803 -0.015 0.000 0.888 41 Q CB -0.694 28.036 28.738 -0.013 0.000 0.951 41 Q HN 0.059 nan 8.270 nan 0.000 0.469 42 V N 1.905 121.798 119.914 -0.035 0.000 2.488 42 V HA 0.156 4.276 4.120 0.000 0.000 0.277 42 V C 0.239 176.309 176.094 -0.041 0.000 1.046 42 V CA -0.253 62.019 62.300 -0.046 0.000 0.986 42 V CB 0.799 32.580 31.823 -0.069 0.000 0.989 42 V HN 0.343 nan 8.190 nan 0.000 0.475 43 S N 3.256 118.934 115.700 -0.036 0.000 2.552 43 S HA -0.007 4.463 4.470 0.000 0.000 0.289 43 S C 0.908 175.489 174.600 -0.032 0.000 1.304 43 S CA -0.334 57.851 58.200 -0.025 0.000 1.063 43 S CB 0.480 63.670 63.200 -0.017 0.000 0.848 43 S HN 0.740 nan 8.310 nan 0.000 0.499 44 D N 3.085 123.476 120.400 -0.015 0.000 2.149 44 D HA -0.138 4.502 4.640 0.000 0.000 0.194 44 D C 1.834 178.129 176.300 -0.008 0.000 1.001 44 D CA 2.118 56.113 54.000 -0.008 0.000 0.849 44 D CB -0.663 40.143 40.800 0.010 0.000 0.939 44 D HN 0.786 nan 8.370 nan 0.000 0.449 45 T N 1.232 115.790 114.554 0.007 0.000 2.614 45 T HA -0.218 4.132 4.350 0.000 0.000 0.263 45 T C 1.941 176.564 174.700 -0.128 0.000 1.055 45 T CA 1.469 63.583 62.100 0.024 0.000 1.162 45 T CB -0.367 68.541 68.868 0.067 0.000 0.863 45 T HN 0.040 nan 8.240 nan 0.000 0.414 46 M N 1.395 120.917 119.600 -0.129 0.000 2.143 46 M HA -0.084 4.396 4.480 0.000 0.000 0.258 46 M C 2.147 178.313 176.300 -0.223 0.000 1.071 46 M CA 1.530 56.712 55.300 -0.196 0.000 1.088 46 M CB -0.525 32.002 32.600 -0.121 0.000 1.360 46 M HN 0.066 nan 8.290 nan 0.000 0.404 47 R N -0.403 120.006 120.500 -0.151 0.000 2.120 47 R HA -0.130 4.210 4.340 0.000 0.000 0.234 47 R C 1.958 178.177 176.300 -0.135 0.000 1.123 47 R CA 1.458 57.482 56.100 -0.128 0.000 0.975 47 R CB -0.083 30.169 30.300 -0.079 0.000 0.866 47 R HN 0.421 nan 8.270 nan 0.000 0.446 48 K N -0.679 119.628 120.400 -0.155 0.000 2.296 48 K HA 0.018 4.338 4.320 0.000 0.000 0.200 48 K C 1.842 178.268 176.600 -0.290 0.000 1.048 48 K CA 0.829 57.057 56.287 -0.099 0.000 0.966 48 K CB 0.193 32.758 32.500 0.108 0.000 0.754 48 K HN 0.164 nan 8.250 nan 0.000 0.466 49 A N 1.266 123.679 122.820 -0.678 0.000 1.929 49 A HA -0.067 4.253 4.320 0.000 0.000 0.216 49 A C 2.025 179.461 177.584 -0.247 0.000 1.176 49 A CA 0.882 52.469 52.037 -0.750 0.000 0.628 49 A CB -0.433 18.072 19.000 -0.825 0.000 0.816 49 A HN 0.135 nan 8.150 nan 0.000 0.444 50 L N -0.686 120.429 121.223 -0.180 0.000 2.042 50 L HA -0.220 4.120 4.340 0.000 0.000 0.210 50 L C 2.489 179.392 176.870 0.055 0.000 1.076 50 L CA 1.672 56.483 54.840 -0.047 0.000 0.749 50 L CB -0.463 41.504 42.059 -0.153 0.000 0.893 50 L HN 0.461 nan 8.230 nan 0.000 0.432 51 E N -0.260 119.942 120.200 0.003 0.000 2.333 51 E HA -0.212 4.138 4.350 0.000 0.000 0.198 51 E C 2.037 178.682 176.600 0.075 0.000 1.007 51 E CA 0.638 57.069 56.400 0.053 0.000 0.845 51 E CB 0.192 29.915 29.700 0.038 0.000 0.766 51 E HN 0.391 nan 8.360 nan 0.000 0.507 52 I N -0.190 120.418 120.570 0.064 0.000 2.277 52 I HA -0.162 4.008 4.170 0.000 0.000 0.243 52 I C 2.212 178.354 176.117 0.041 0.000 1.094 52 I CA 0.896 62.237 61.300 0.069 0.000 1.393 52 I CB -0.968 37.086 38.000 0.091 0.000 1.078 52 I HN 0.024 nan 8.210 nan 0.000 0.417 53 V N 0.186 120.131 119.914 0.051 0.000 2.346 53 V HA -0.095 4.025 4.120 0.000 0.000 0.244 53 V C 0.963 177.001 176.094 -0.093 0.000 1.037 53 V CA 0.897 63.183 62.300 -0.023 0.000 1.029 53 V CB -0.528 31.288 31.823 -0.011 0.000 0.663 53 V HN 0.006 nan 8.190 nan 0.000 0.454 54 F N 0.762 120.684 119.950 -0.046 0.000 2.371 54 F HA 0.288 4.815 4.527 0.000 0.000 0.329 54 F C 1.443 177.238 175.800 -0.007 0.000 1.107 54 F CA -0.582 57.400 58.000 -0.030 0.000 1.137 54 F CB 0.401 39.382 39.000 -0.033 0.000 1.214 54 F HN -0.025 nan 8.300 nan 0.000 0.536 55 D N 0.419 120.914 120.400 0.158 0.000 2.103 55 D HA -0.063 4.577 4.640 0.000 0.000 0.199 55 D C 0.168 176.556 176.300 0.145 0.000 0.978 55 D CA 1.353 55.424 54.000 0.119 0.000 0.829 55 D CB 0.183 41.045 40.800 0.104 0.000 0.981 55 D HN 0.543 nan 8.370 nan 0.000 0.464 56 E N -0.033 120.282 120.200 0.192 0.000 2.238 56 E HA 0.428 4.778 4.350 0.000 0.000 0.267 56 E C -1.049 175.619 176.600 0.114 0.000 0.887 56 E CA -0.474 56.017 56.400 0.151 0.000 0.769 56 E CB 3.235 33.048 29.700 0.189 0.000 1.187 56 E HN -0.278 nan 8.360 nan 0.000 0.416 57 V N 4.484 124.428 119.914 0.051 0.000 2.384 57 V HA 0.196 4.316 4.120 0.000 0.000 0.257 57 V C -0.488 175.593 176.094 -0.021 0.000 0.969 57 V CA -0.514 61.774 62.300 -0.020 0.000 0.910 57 V CB -0.029 31.772 31.823 -0.037 0.000 1.150 57 V HN 0.573 nan 8.190 nan 0.000 0.481 58 I N 2.240 122.807 120.570 -0.005 0.000 2.618 58 I HA 0.137 4.307 4.170 0.000 0.000 0.284 58 I C 1.041 177.136 176.117 -0.037 0.000 1.146 58 I CA 1.281 62.578 61.300 -0.005 0.000 1.425 58 I CB 0.657 38.672 38.000 0.025 0.000 1.383 58 I HN 0.357 nan 8.210 nan 0.000 0.562 59 T N 6.141 120.668 114.554 -0.044 0.000 2.767 59 T HA 0.563 4.913 4.350 0.000 0.000 0.284 59 T C -0.344 174.303 174.700 -0.087 0.000 0.973 59 T CA -0.471 61.594 62.100 -0.059 0.000 0.996 59 T CB 0.924 69.763 68.868 -0.049 0.000 0.927 59 T HN 0.244 nan 8.240 nan 0.000 0.456 60 V N 3.536 123.386 119.914 -0.105 0.000 2.487 60 V HA 0.498 4.618 4.120 0.000 0.000 0.298 60 V C -0.585 175.439 176.094 -0.117 0.000 1.028 60 V CA -0.836 61.354 62.300 -0.183 0.000 0.860 60 V CB 1.829 33.504 31.823 -0.247 0.000 0.991 60 V HN 0.839 nan 8.190 nan 0.000 0.427 61 D N 3.759 124.096 120.400 -0.105 0.000 2.375 61 D HA 0.323 4.963 4.640 0.000 0.000 0.259 61 D C 0.950 177.255 176.300 0.010 0.000 1.235 61 D CA -0.507 53.471 54.000 -0.036 0.000 0.924 61 D CB 1.078 41.861 40.800 -0.029 0.000 1.143 61 D HN 0.522 nan 8.370 nan 0.000 0.529 62 I N 0.048 120.656 120.570 0.062 0.000 2.756 62 I HA -0.081 4.089 4.170 0.000 0.000 0.262 62 I C 1.280 177.549 176.117 0.254 0.000 1.225 62 I CA 0.507 61.908 61.300 0.168 0.000 1.472 62 I CB -0.123 37.990 38.000 0.190 0.000 1.094 62 I HN 0.254 nan 8.210 nan 0.000 0.454 63 L N 0.888 122.211 121.223 0.167 0.000 2.201 63 L HA -0.033 4.307 4.340 0.000 0.000 0.212 63 L C 1.113 178.041 176.870 0.097 0.000 1.105 63 L CA 0.606 55.570 54.840 0.206 0.000 0.775 63 L CB -0.728 41.392 42.059 0.102 0.000 0.913 63 L HN 0.339 nan 8.230 nan 0.000 0.440 64 D N 0.297 120.691 120.400 -0.010 0.000 2.401 64 D HA -0.039 4.601 4.640 0.000 0.000 0.254 64 D C 1.035 177.100 176.300 -0.391 0.000 1.192 64 D CA 0.171 54.086 54.000 -0.141 0.000 0.885 64 D CB 1.457 42.213 40.800 -0.073 0.000 1.147 64 D HN -0.001 nan 8.370 nan 0.000 0.478 65 S N 2.665 118.006 115.700 -0.599 0.000 2.462 65 S HA -0.126 4.344 4.470 0.000 0.000 0.243 65 S C 1.823 176.237 174.600 -0.309 0.000 1.003 65 S CA 0.928 58.648 58.200 -0.800 0.000 0.970 65 S CB 0.049 63.017 63.200 -0.387 0.000 0.762 65 S HN 0.703 nan 8.310 nan 0.000 0.510 66 G N 0.899 109.599 108.800 -0.167 0.000 2.623 66 G HA2 -0.046 3.914 3.960 0.000 0.000 0.214 66 G HA3 -0.046 3.914 3.960 0.000 0.000 0.214 66 G C 0.234 175.142 174.900 0.014 0.000 1.138 66 G CA -0.194 44.875 45.100 -0.051 0.000 0.794 66 G HN 0.405 nan 8.290 nan 0.000 0.535 67 D N 0.968 121.386 120.400 0.029 0.000 2.390 67 D HA 0.072 4.712 4.640 0.000 0.000 0.249 67 D C 1.942 178.372 176.300 0.217 0.000 1.144 67 D CA 0.406 54.484 54.000 0.130 0.000 0.880 67 D CB 1.379 42.264 40.800 0.141 0.000 1.182 67 D HN 0.159 nan 8.370 nan 0.000 0.451 68 S N 3.590 119.450 115.700 0.267 0.000 2.381 68 S HA -0.293 4.177 4.470 0.000 0.000 0.230 68 S C 1.993 176.738 174.600 0.242 0.000 1.052 68 S CA 1.357 59.721 58.200 0.274 0.000 1.068 68 S CB -0.441 62.997 63.200 0.398 0.000 0.918 68 S HN 0.602 nan 8.310 nan 0.000 0.448 69 A N 1.659 124.665 122.820 0.310 0.000 1.969 69 A HA -0.063 4.257 4.320 0.000 0.000 0.218 69 A C 1.865 179.540 177.584 0.152 0.000 1.169 69 A CA 1.767 53.920 52.037 0.193 0.000 0.635 69 A CB -1.253 17.908 19.000 0.269 0.000 0.810 69 A HN 0.666 nan 8.150 nan 0.000 0.445 70 H N 0.209 119.343 119.070 0.106 0.000 2.280 70 H HA -0.257 4.299 4.556 0.000 0.000 0.284 70 H C 1.722 177.068 175.328 0.030 0.000 1.108 70 H CA 2.605 58.690 56.048 0.062 0.000 1.163 70 H CB -0.577 29.218 29.762 0.055 0.000 1.358 70 H HN 0.351 nan 8.280 nan 0.000 0.505 71 L N -0.806 120.452 121.223 0.058 0.000 2.103 71 L HA -0.295 4.045 4.340 0.000 0.000 0.215 71 L C 2.482 179.300 176.870 -0.087 0.000 1.080 71 L CA 2.049 56.874 54.840 -0.024 0.000 0.764 71 L CB -0.551 41.525 42.059 0.028 0.000 0.890 71 L HN 0.506 nan 8.230 nan 0.000 0.435 72 T N -0.482 114.030 114.554 -0.070 0.000 2.812 72 T HA -0.158 4.192 4.350 0.000 0.000 0.264 72 T C 1.761 176.401 174.700 -0.100 0.000 1.042 72 T CA 0.992 63.040 62.100 -0.088 0.000 1.140 72 T CB -0.285 68.531 68.868 -0.086 0.000 0.870 72 T HN 0.158 nan 8.240 nan 0.000 0.445 73 L N 1.100 122.259 121.223 -0.107 0.000 2.129 73 L HA -0.062 4.278 4.340 0.000 0.000 0.212 73 L C 2.109 178.894 176.870 -0.142 0.000 1.087 73 L CA 1.646 56.419 54.840 -0.111 0.000 0.757 73 L CB -0.793 41.199 42.059 -0.111 0.000 0.896 73 L HN 0.149 nan 8.230 nan 0.000 0.434 74 M N -0.518 118.963 119.600 -0.198 0.000 2.067 74 M HA -0.214 4.266 4.480 0.000 0.000 0.260 74 M C 2.334 178.573 176.300 -0.101 0.000 1.069 74 M CA 1.929 57.130 55.300 -0.165 0.000 1.117 74 M CB -1.109 31.390 32.600 -0.169 0.000 1.334 74 M HN 0.256 nan 8.290 nan 0.000 0.407 75 K N 0.888 121.231 120.400 -0.094 0.000 2.097 75 K HA -0.081 4.239 4.320 0.000 0.000 0.206 75 K C 0.272 176.832 176.600 -0.067 0.000 1.049 75 K CA 1.322 57.564 56.287 -0.076 0.000 0.933 75 K CB 0.151 32.601 32.500 -0.083 0.000 0.717 75 K HN 0.257 nan 8.250 nan 0.000 0.442 76 R N -0.298 120.160 120.500 -0.070 0.000 2.629 76 R HA 0.208 4.548 4.340 0.000 0.000 0.275 76 R C -2.373 173.895 176.300 -0.054 0.000 1.719 76 R CA -1.538 54.527 56.100 -0.058 0.000 1.472 76 R CB 1.388 31.653 30.300 -0.059 0.000 1.237 76 R HN 0.043 nan 8.270 nan 0.000 0.589 77 P HA -0.250 nan 4.420 nan 0.000 0.218 77 P C 1.132 178.414 177.300 -0.030 0.000 1.146 77 P CA 1.144 64.220 63.100 -0.041 0.000 0.813 77 P CB 0.331 32.010 31.700 -0.035 0.000 0.778 78 E N 0.141 120.323 120.200 -0.030 0.000 2.418 78 E HA -0.099 4.251 4.350 0.000 0.000 0.197 78 E C 0.978 177.561 176.600 -0.029 0.000 1.026 78 E CA 0.735 57.120 56.400 -0.026 0.000 0.862 78 E CB -0.922 28.762 29.700 -0.026 0.000 0.799 78 E HN 0.331 nan 8.360 nan 0.000 0.518 79 L N 1.486 122.689 121.223 -0.033 0.000 2.928 79 L HA 0.311 4.651 4.340 0.000 0.000 0.236 79 L C 1.687 178.548 176.870 -0.015 0.000 1.290 79 L CA -0.075 54.745 54.840 -0.033 0.000 1.099 79 L CB 0.098 42.130 42.059 -0.046 0.000 1.437 79 L HN 0.114 nan 8.230 nan 0.000 0.493 80 G N 0.272 109.067 108.800 -0.008 0.000 2.484 80 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 80 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 80 G C 1.419 176.333 174.900 0.023 0.000 1.219 80 G CA 0.739 45.844 45.100 0.010 0.000 0.791 80 G HN 0.190 nan 8.290 nan 0.000 0.550 81 V N 1.179 121.097 119.914 0.006 0.000 2.407 81 V HA -0.191 3.929 4.120 0.000 0.000 0.248 81 V C 3.156 179.265 176.094 0.024 0.000 1.055 81 V CA 2.326 64.630 62.300 0.007 0.000 1.049 81 V CB -1.056 30.754 31.823 -0.022 0.000 0.662 81 V HN 0.403 nan 8.190 nan 0.000 0.455 82 T N 0.694 115.252 114.554 0.007 0.000 2.674 82 T HA -0.143 4.207 4.350 0.000 0.000 0.265 82 T C 1.877 176.595 174.700 0.029 0.000 1.039 82 T CA 1.636 63.736 62.100 -0.000 0.000 1.150 82 T CB -0.328 68.519 68.868 -0.035 0.000 0.864 82 T HN 0.327 nan 8.240 nan 0.000 0.427 83 L N 0.655 121.902 121.223 0.040 0.000 2.141 83 L HA -0.084 4.256 4.340 0.000 0.000 0.209 83 L C 2.880 179.870 176.870 0.201 0.000 1.094 83 L CA 1.045 55.930 54.840 0.075 0.000 0.763 83 L CB -1.063 41.033 42.059 0.063 0.000 0.908 83 L HN 0.300 nan 8.230 nan 0.000 0.437 84 T N -0.468 114.206 114.554 0.200 0.000 2.777 84 T HA -0.217 4.133 4.350 0.000 0.000 0.266 84 T C 1.951 176.810 174.700 0.264 0.000 1.040 84 T CA 1.404 63.666 62.100 0.269 0.000 1.141 84 T CB -0.038 68.909 68.868 0.130 0.000 0.868 84 T HN 0.256 nan 8.240 nan 0.000 0.444 85 K N 0.854 121.350 120.400 0.159 0.000 2.097 85 K HA 0.056 4.376 4.320 0.000 0.000 0.205 85 K C 2.123 178.789 176.600 0.110 0.000 1.050 85 K CA 0.864 57.211 56.287 0.100 0.000 0.938 85 K CB -0.269 32.227 32.500 -0.007 0.000 0.718 85 K HN 0.281 nan 8.250 nan 0.000 0.442 86 L N 0.321 121.649 121.223 0.176 0.000 2.261 86 L HA -0.180 4.160 4.340 0.000 0.000 0.216 86 L C 1.716 178.833 176.870 0.411 0.000 1.114 86 L CA 1.090 56.122 54.840 0.320 0.000 0.777 86 L CB -0.565 41.614 42.059 0.200 0.000 0.910 86 L HN 0.337 nan 8.230 nan 0.000 0.440 87 H N -0.815 118.424 119.070 0.282 0.000 2.543 87 H HA -0.156 4.400 4.556 0.000 0.000 0.286 87 H C 2.393 177.799 175.328 0.130 0.000 1.037 87 H CA 1.335 57.434 56.048 0.085 0.000 1.250 87 H CB -0.134 29.655 29.762 0.045 0.000 1.373 87 H HN 0.621 nan 8.280 nan 0.000 0.580 88 C N -1.142 118.344 119.300 0.309 0.000 2.419 88 C HA -0.146 4.314 4.460 0.000 0.000 0.281 88 C C 2.367 177.602 174.990 0.408 0.000 1.336 88 C CA -0.139 59.063 59.018 0.307 0.000 1.770 88 C CB -1.141 26.689 27.740 0.151 0.000 1.929 88 C HN 0.665 nan 8.230 nan 0.000 0.509 89 W N 1.559 123.075 121.300 0.359 0.000 2.595 89 W HA 0.071 4.731 4.660 0.000 0.000 0.257 89 W C 2.172 178.775 176.519 0.139 0.000 1.267 89 W CA 1.100 58.676 57.345 0.385 0.000 1.300 89 W CB -0.394 29.280 29.460 0.356 0.000 1.120 89 W HN 0.409 nan 8.180 nan 0.000 0.618 90 S N 0.321 116.115 115.700 0.157 0.000 2.558 90 S HA 0.097 4.567 4.470 0.000 0.000 0.217 90 S C 1.016 175.665 174.600 0.081 0.000 0.975 90 S CA 0.100 58.301 58.200 0.001 0.000 0.912 90 S CB -0.170 62.892 63.200 -0.229 0.000 0.776 90 S HN 0.037 nan 8.310 nan 0.000 0.526 91 L N 3.236 124.550 121.223 0.151 0.000 2.511 91 L HA 0.091 4.431 4.340 0.000 0.000 0.239 91 L C 1.640 178.591 176.870 0.136 0.000 1.400 91 L CA -0.150 54.796 54.840 0.177 0.000 1.226 91 L CB -0.884 41.365 42.059 0.317 0.000 1.475 91 L HN 0.293 nan 8.230 nan 0.000 0.428 92 T N -3.424 111.166 114.554 0.060 0.000 3.139 92 T HA -0.179 4.171 4.350 0.000 0.000 0.267 92 T C 1.617 176.279 174.700 -0.062 0.000 1.164 92 T CA 0.507 62.620 62.100 0.022 0.000 1.075 92 T CB -0.125 68.759 68.868 0.027 0.000 0.904 92 T HN 0.617 nan 8.240 nan 0.000 0.540 93 Q N 0.048 119.741 119.800 -0.179 0.000 2.515 93 Q HA 0.015 4.355 4.340 0.000 0.000 0.212 93 Q C -0.462 175.193 176.000 -0.574 0.000 0.970 93 Q CA 0.463 56.037 55.803 -0.382 0.000 0.941 93 Q CB -0.601 27.832 28.738 -0.508 0.000 0.998 93 Q HN 0.702 nan 8.270 nan 0.000 0.518 94 Y N 0.331 120.609 120.300 -0.037 0.000 2.468 94 Y HA 0.205 4.755 4.550 0.000 0.000 0.342 94 Y C 1.388 177.241 175.900 -0.078 0.000 1.021 94 Y CA -0.366 57.697 58.100 -0.063 0.000 1.079 94 Y CB 2.046 40.460 38.460 -0.076 0.000 1.226 94 Y HN 0.044 nan 8.280 nan 0.000 0.460 95 S N 0.874 116.623 115.700 0.081 0.000 2.439 95 S HA 0.116 4.586 4.470 0.000 0.000 0.224 95 S C 0.249 174.845 174.600 -0.006 0.000 1.029 95 S CA 0.304 58.518 58.200 0.023 0.000 0.946 95 S CB 0.294 63.503 63.200 0.014 0.000 0.797 95 S HN 0.637 nan 8.310 nan 0.000 0.504 96 K N -0.447 119.951 120.400 -0.003 0.000 2.557 96 K HA 0.560 4.880 4.320 0.000 0.000 0.257 96 K C -2.051 174.548 176.600 -0.001 0.000 0.933 96 K CA -0.747 55.514 56.287 -0.044 0.000 0.820 96 K CB 1.738 34.281 32.500 0.071 0.000 1.330 96 K HN 0.330 nan 8.250 nan 0.000 0.432 97 C N 1.697 120.876 119.300 -0.202 0.000 2.971 97 C HA 0.660 5.120 4.460 0.000 0.000 0.310 97 C C -0.774 174.136 174.990 -0.133 0.000 1.285 97 C CA -0.863 58.089 59.018 -0.111 0.000 1.593 97 C CB 1.594 29.228 27.740 -0.176 0.000 2.076 97 C HN 0.532 nan 8.230 nan 0.000 0.472 98 V N 1.648 121.328 119.914 -0.389 0.000 2.378 98 V HA 0.394 4.514 4.120 0.000 0.000 0.288 98 V C -0.635 175.235 176.094 -0.374 0.000 1.016 98 V CA -0.162 61.825 62.300 -0.522 0.000 0.840 98 V CB 1.135 32.379 31.823 -0.965 0.000 0.994 98 V HN 0.732 nan 8.190 nan 0.000 0.431 99 F N 6.174 125.719 119.950 -0.675 0.000 2.385 99 F HA 0.754 5.281 4.527 0.000 0.000 0.336 99 F C 0.039 175.483 175.800 -0.594 0.000 1.100 99 F CA -0.379 57.164 58.000 -0.761 0.000 1.116 99 F CB 1.259 39.356 39.000 -1.505 0.000 1.166 99 F HN 0.357 nan 8.300 nan 0.000 0.511 100 M N 5.188 124.282 119.600 -0.842 0.000 2.238 100 M HA 0.198 4.678 4.480 0.000 0.000 0.278 100 M C -1.331 174.741 176.300 -0.380 0.000 1.040 100 M CA -0.864 54.197 55.300 -0.397 0.000 0.969 100 M CB 1.744 34.231 32.600 -0.189 0.000 1.694 100 M HN 0.436 nan 8.290 nan 0.000 0.472 101 D N 1.624 121.980 120.400 -0.073 0.000 2.400 101 D HA 0.116 4.756 4.640 0.000 0.000 0.238 101 D C 0.951 177.329 176.300 0.130 0.000 1.157 101 D CA 0.268 54.335 54.000 0.111 0.000 0.889 101 D CB 1.198 42.142 40.800 0.239 0.000 1.199 101 D HN 0.788 nan 8.370 nan 0.000 0.436 102 A N 1.840 124.802 122.820 0.236 0.000 2.125 102 A HA -0.169 4.151 4.320 0.000 0.000 0.219 102 A C 0.876 178.721 177.584 0.435 0.000 1.156 102 A CA 1.085 53.299 52.037 0.295 0.000 0.671 102 A CB -0.211 18.982 19.000 0.320 0.000 0.794 102 A HN 0.537 nan 8.150 nan 0.000 0.459 103 D N 0.127 120.805 120.400 0.462 0.000 2.706 103 D HA 0.123 4.763 4.640 0.000 0.000 0.236 103 D C 0.445 177.003 176.300 0.430 0.000 1.231 103 D CA 0.472 54.728 54.000 0.427 0.000 0.828 103 D CB -0.880 40.091 40.800 0.285 0.000 1.015 103 D HN 0.339 nan 8.370 nan 0.000 0.484 104 T N -2.774 111.988 114.554 0.347 0.000 2.926 104 T HA 0.689 5.039 4.350 0.000 0.000 0.289 104 T C -0.420 174.434 174.700 0.258 0.000 1.054 104 T CA -1.080 61.148 62.100 0.214 0.000 1.015 104 T CB 2.225 71.109 68.868 0.028 0.000 1.167 104 T HN 0.138 nan 8.240 nan 0.000 0.526 105 L N 1.120 122.422 121.223 0.131 0.000 2.493 105 L HA 0.612 4.953 4.340 0.000 0.000 0.265 105 L C -1.516 175.356 176.870 0.003 0.000 0.954 105 L CA -1.081 53.855 54.840 0.159 0.000 0.844 105 L CB 2.197 44.478 42.059 0.369 0.000 1.302 105 L HN 0.633 nan 8.230 nan 0.000 0.405 106 V N 5.603 125.507 119.914 -0.017 0.000 2.432 106 V HA 0.188 4.308 4.120 0.000 0.000 0.275 106 V C 0.520 176.533 176.094 -0.135 0.000 1.043 106 V CA -0.331 61.906 62.300 -0.105 0.000 0.925 106 V CB 1.553 33.297 31.823 -0.132 0.000 0.985 106 V HN 0.621 nan 8.190 nan 0.000 0.466 107 L N 4.439 125.517 121.223 -0.243 0.000 2.640 107 L HA 0.626 4.966 4.340 0.000 0.000 0.230 107 L C 0.703 177.191 176.870 -0.636 0.000 1.123 107 L CA 0.616 55.320 54.840 -0.227 0.000 0.900 107 L CB -0.218 41.806 42.059 -0.058 0.000 1.146 107 L HN 0.825 nan 8.230 nan 0.000 0.484 108 A N -1.080 121.213 122.820 -0.878 0.000 2.586 108 A HA 0.442 4.762 4.320 0.000 0.000 0.291 108 A C -0.861 176.471 177.584 -0.420 0.000 1.062 108 A CA -0.762 50.840 52.037 -0.725 0.000 0.666 108 A CB 0.362 19.197 19.000 -0.276 0.000 1.281 108 A HN 0.015 nan 8.150 nan 0.000 0.421 109 N N 0.115 118.734 118.700 -0.135 0.000 2.447 109 N HA 0.280 5.020 4.740 0.000 0.000 0.263 109 N C 0.497 176.034 175.510 0.045 0.000 1.226 109 N CA 0.786 53.841 53.050 0.007 0.000 0.906 109 N CB 0.076 38.607 38.487 0.074 0.000 1.060 109 N HN 0.708 nan 8.380 nan 0.000 0.468 110 I N -0.964 119.678 120.570 0.120 0.000 3.833 110 I HA 0.354 4.524 4.170 0.000 0.000 0.328 110 I C 0.029 176.327 176.117 0.300 0.000 1.554 110 I CA -0.419 61.025 61.300 0.240 0.000 1.116 110 I CB 0.454 38.616 38.000 0.271 0.000 1.182 110 I HN 0.299 nan 8.210 nan 0.000 0.459 111 D N 2.980 123.570 120.400 0.317 0.000 2.265 111 D HA -0.201 4.439 4.640 0.000 0.000 0.208 111 D C 1.524 178.027 176.300 0.338 0.000 0.977 111 D CA 1.709 55.964 54.000 0.425 0.000 0.871 111 D CB -0.014 40.979 40.800 0.322 0.000 0.925 111 D HN 0.672 nan 8.370 nan 0.000 0.485 112 D N 0.230 120.755 120.400 0.207 0.000 2.378 112 D HA -0.122 4.518 4.640 0.000 0.000 0.227 112 D C 2.006 178.319 176.300 0.021 0.000 1.012 112 D CA 0.022 54.103 54.000 0.135 0.000 0.905 112 D CB -0.386 40.489 40.800 0.124 0.000 0.895 112 D HN 0.290 nan 8.370 nan 0.000 0.532 113 L N -0.693 120.478 121.223 -0.086 0.000 2.376 113 L HA -0.010 4.330 4.340 0.000 0.000 0.219 113 L C 1.621 178.277 176.870 -0.356 0.000 1.133 113 L CA 0.452 55.099 54.840 -0.322 0.000 0.816 113 L CB -0.376 41.412 42.059 -0.452 0.000 0.933 113 L HN -0.081 nan 8.230 nan 0.000 0.449 114 F N 0.094 119.987 119.950 -0.096 0.000 2.771 114 F HA -0.101 4.426 4.527 0.000 0.000 0.299 114 F C 2.049 177.815 175.800 -0.058 0.000 1.177 114 F CA 0.609 58.552 58.000 -0.096 0.000 1.450 114 F CB -0.209 38.737 39.000 -0.089 0.000 1.114 114 F HN 0.123 nan 8.300 nan 0.000 0.587 115 E N -0.369 119.866 120.200 0.058 0.000 2.442 115 E HA 0.015 4.365 4.350 0.000 0.000 0.195 115 E C 0.852 177.458 176.600 0.010 0.000 1.030 115 E CA 0.028 56.453 56.400 0.043 0.000 0.869 115 E CB 0.332 30.051 29.700 0.032 0.000 0.857 115 E HN 0.226 nan 8.360 nan 0.000 0.505 116 R N 1.080 121.560 120.500 -0.032 0.000 2.553 116 R HA 0.360 4.700 4.340 0.000 0.000 0.263 116 R C 0.147 176.447 176.300 0.000 0.000 1.066 116 R CA -0.115 55.969 56.100 -0.027 0.000 1.135 116 R CB 0.653 30.912 30.300 -0.068 0.000 1.148 116 R HN 0.048 nan 8.270 nan 0.000 0.558 117 E N 0.397 120.612 120.200 0.026 0.000 2.299 117 E HA 0.152 4.502 4.350 0.000 0.000 0.260 117 E C -0.947 175.700 176.600 0.078 0.000 0.944 117 E CA -1.117 55.317 56.400 0.056 0.000 0.815 117 E CB 0.853 30.596 29.700 0.071 0.000 1.252 117 E HN 0.301 nan 8.360 nan 0.000 0.418 118 E N 1.726 122.001 120.200 0.125 0.000 3.601 118 E HA -0.186 4.164 4.350 0.000 0.000 0.255 118 E C -0.584 176.085 176.600 0.115 0.000 0.855 118 E CA 0.320 56.832 56.400 0.187 0.000 0.956 118 E CB -0.233 29.648 29.700 0.301 0.000 0.892 118 E HN 0.468 nan 8.360 nan 0.000 0.575 119 L N 3.318 124.507 121.223 -0.058 0.000 3.423 119 L HA -0.234 4.106 4.340 0.000 0.000 0.671 119 L C -1.089 175.671 176.870 -0.184 0.000 1.083 119 L CA 1.104 55.734 54.840 -0.349 0.000 1.201 119 L CB -1.725 39.889 42.059 -0.743 0.000 1.578 119 L HN 0.539 nan 8.230 nan 0.000 0.839 120 S N 1.527 117.138 115.700 -0.149 0.000 2.552 120 S HA 0.930 5.400 4.470 0.000 0.000 0.314 120 S C 0.200 174.717 174.600 -0.137 0.000 1.099 120 S CA 0.104 58.289 58.200 -0.026 0.000 1.070 120 S CB 2.024 65.219 63.200 -0.009 0.000 0.998 120 S HN 0.934 nan 8.310 nan 0.000 0.474 121 A N 2.071 124.804 122.820 -0.145 0.000 2.588 121 A HA 0.961 5.281 4.320 0.000 0.000 0.290 121 A C -0.910 176.665 177.584 -0.015 0.000 1.136 121 A CA -0.673 51.251 52.037 -0.188 0.000 0.681 121 A CB 0.653 19.376 19.000 -0.461 0.000 1.282 121 A HN 0.977 nan 8.150 nan 0.000 0.421 122 A N 0.583 123.429 122.820 0.044 0.000 2.269 122 A HA 0.884 5.204 4.320 0.000 0.000 0.319 122 A C -2.584 175.091 177.584 0.151 0.000 1.110 122 A CA -1.801 50.359 52.037 0.205 0.000 0.847 122 A CB 0.241 19.399 19.000 0.264 0.000 1.161 122 A HN 0.583 nan 8.150 nan 0.000 0.497 123 P HA 0.194 nan 4.420 nan 0.000 0.276 123 P C -1.138 176.312 177.300 0.249 0.000 1.244 123 P CA -0.087 63.179 63.100 0.276 0.000 0.801 123 P CB 0.745 32.668 31.700 0.372 0.000 1.006 124 D N 1.461 121.972 120.400 0.184 0.000 2.249 124 D HA 0.235 4.875 4.640 0.000 0.000 0.246 124 D C -1.610 174.791 176.300 0.167 0.000 1.114 124 D CA -2.451 51.665 54.000 0.193 0.000 0.854 124 D CB 0.692 41.581 40.800 0.148 0.000 1.132 124 D HN 0.065 nan 8.370 nan 0.000 0.461 125 P HA -0.034 nan 4.420 nan 0.000 0.221 125 P C 1.045 178.397 177.300 0.086 0.000 1.145 125 P CA 0.848 64.001 63.100 0.089 0.000 0.795 125 P CB 0.299 32.088 31.700 0.149 0.000 0.775 126 G N -1.670 107.208 108.800 0.131 0.000 2.616 126 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 126 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 126 G C -0.199 174.836 174.900 0.224 0.000 1.284 126 G CA 0.075 45.271 45.100 0.160 0.000 0.823 126 G HN 0.258 nan 8.290 nan 0.000 0.569 127 W N 3.193 124.521 121.300 0.046 0.000 2.416 127 W HA 0.385 5.045 4.660 0.000 0.000 0.294 127 W C -1.928 174.638 176.519 0.078 0.000 0.966 127 W CA -2.304 55.069 57.345 0.046 0.000 1.686 127 W CB 1.324 30.804 29.460 0.034 0.000 1.612 127 W HN 0.182 nan 8.180 nan 0.000 0.420 128 P HA -0.200 nan 4.420 nan 0.000 0.229 128 P C 0.452 177.912 177.300 0.267 0.000 1.147 128 P CA 1.351 64.533 63.100 0.136 0.000 0.766 128 P CB 0.289 32.003 31.700 0.024 0.000 0.775 129 D N -1.350 119.228 120.400 0.297 0.000 2.368 129 D HA 0.107 4.747 4.640 0.000 0.000 0.218 129 D C 0.026 176.688 176.300 0.603 0.000 1.112 129 D CA 0.023 54.286 54.000 0.438 0.000 0.834 129 D CB -0.057 40.921 40.800 0.296 0.000 0.953 129 D HN 0.134 nan 8.370 nan 0.000 0.505 130 C N 0.641 120.231 119.300 0.485 0.000 2.614 130 C HA 0.598 5.058 4.460 0.000 0.000 0.320 130 C C -0.304 174.618 174.990 -0.114 0.000 1.200 130 C CA -1.125 58.006 59.018 0.188 0.000 1.700 130 C CB 0.494 28.321 27.740 0.145 0.000 2.275 130 C HN 0.233 nan 8.230 nan 0.000 0.492 131 F N 1.072 120.728 119.950 -0.490 0.000 2.397 131 F HA 0.461 4.988 4.527 0.000 0.000 0.331 131 F C 0.153 175.759 175.800 -0.322 0.000 1.090 131 F CA -0.978 56.526 58.000 -0.827 0.000 1.065 131 F CB 0.434 38.517 39.000 -1.528 0.000 1.184 131 F HN 0.571 nan 8.300 nan 0.000 0.499 132 N N 1.669 120.381 118.700 0.020 0.000 2.411 132 N HA 0.003 4.743 4.740 0.000 0.000 0.259 132 N C 0.527 176.149 175.510 0.186 0.000 1.103 132 N CA 0.124 53.229 53.050 0.091 0.000 0.954 132 N CB 0.987 39.575 38.487 0.168 0.000 1.085 132 N HN 0.886 nan 8.380 nan 0.000 0.485 133 S N 2.144 117.942 115.700 0.163 0.000 2.881 133 S HA 0.009 4.479 4.470 0.000 0.000 0.228 133 S C 1.521 176.300 174.600 0.298 0.000 0.965 133 S CA 0.066 58.448 58.200 0.304 0.000 0.998 133 S CB -0.157 63.139 63.200 0.160 0.000 0.795 133 S HN 0.637 nan 8.310 nan 0.000 0.518 134 G N 0.429 109.301 108.800 0.120 0.000 2.464 134 G HA2 0.252 4.212 3.960 0.000 0.000 0.217 134 G HA3 0.252 4.212 3.960 0.000 0.000 0.217 134 G C 0.172 174.981 174.900 -0.153 0.000 1.138 134 G CA 0.436 45.443 45.100 -0.156 0.000 0.793 134 G HN 0.533 nan 8.290 nan 0.000 0.539 135 V N 0.834 120.709 119.914 -0.064 0.000 2.610 135 V HA 0.561 4.681 4.120 0.000 0.000 0.298 135 V C -1.318 174.752 176.094 -0.039 0.000 1.067 135 V CA -0.865 61.358 62.300 -0.129 0.000 0.894 135 V CB 1.310 33.065 31.823 -0.114 0.000 1.015 135 V HN 0.348 nan 8.190 nan 0.000 0.432 136 F N 3.419 123.290 119.950 -0.132 0.000 2.645 136 F HA 0.937 5.464 4.527 0.000 0.000 0.310 136 F C -1.122 174.538 175.800 -0.234 0.000 1.102 136 F CA -1.418 56.441 58.000 -0.235 0.000 0.952 136 F CB 1.616 40.421 39.000 -0.324 0.000 1.326 136 F HN 0.126 nan 8.300 nan 0.000 0.456 137 V N 3.221 123.153 119.914 0.030 0.000 2.398 137 V HA 0.588 4.708 4.120 0.000 0.000 0.286 137 V C -0.745 175.460 176.094 0.184 0.000 1.026 137 V CA -0.725 61.565 62.300 -0.017 0.000 0.868 137 V CB 0.790 32.514 31.823 -0.164 0.000 0.982 137 V HN 0.946 nan 8.190 nan 0.000 0.443 138 Y N 2.224 122.459 120.300 -0.108 0.000 2.677 138 Y HA 0.816 5.366 4.550 0.000 0.000 0.334 138 Y C -0.785 175.090 175.900 -0.041 0.000 1.154 138 Y CA -1.502 56.554 58.100 -0.073 0.000 1.070 138 Y CB 2.002 40.305 38.460 -0.263 0.000 1.294 138 Y HN 0.393 nan 8.280 nan 0.000 0.475 139 Q N 3.515 123.272 119.800 -0.073 0.000 2.368 139 Q HA 0.410 4.750 4.340 0.000 0.000 0.263 139 Q C -2.711 173.241 176.000 -0.079 0.000 1.009 139 Q CA -2.498 53.236 55.803 -0.115 0.000 0.818 139 Q CB 1.944 30.735 28.738 0.087 0.000 1.239 139 Q HN 0.362 nan 8.270 nan 0.000 0.464 140 P HA -0.045 nan 4.420 nan 0.000 0.265 140 P C -0.779 176.644 177.300 0.205 0.000 1.193 140 P CA 0.165 63.257 63.100 -0.012 0.000 0.765 140 P CB 1.043 32.707 31.700 -0.060 0.000 0.823 141 S N 2.200 118.126 115.700 0.377 0.000 2.605 141 S HA 0.098 4.568 4.470 0.000 0.000 0.279 141 S C 0.466 175.229 174.600 0.272 0.000 1.166 141 S CA -0.702 57.662 58.200 0.272 0.000 0.975 141 S CB 1.138 64.493 63.200 0.258 0.000 1.111 141 S HN 0.174 nan 8.310 nan 0.000 0.465 142 V N 4.958 124.989 119.914 0.195 0.000 2.490 142 V HA -0.097 4.023 4.120 0.000 0.000 0.250 142 V C 1.819 178.032 176.094 0.197 0.000 1.061 142 V CA 2.790 65.214 62.300 0.206 0.000 1.064 142 V CB -0.536 31.372 31.823 0.141 0.000 0.670 142 V HN 0.943 nan 8.190 nan 0.000 0.461 143 E N -0.234 120.045 120.200 0.131 0.000 2.006 143 E HA -0.170 4.180 4.350 0.000 0.000 0.192 143 E C 2.227 178.843 176.600 0.027 0.000 0.993 143 E CA 1.929 58.374 56.400 0.076 0.000 0.808 143 E CB -0.607 29.131 29.700 0.064 0.000 0.764 143 E HN 0.570 nan 8.360 nan 0.000 0.449 144 T N 0.558 115.126 114.554 0.023 0.000 2.721 144 T HA -0.259 4.091 4.350 0.000 0.000 0.268 144 T C 1.547 176.051 174.700 -0.326 0.000 1.038 144 T CA 1.649 63.651 62.100 -0.162 0.000 1.145 144 T CB -0.465 68.324 68.868 -0.131 0.000 0.858 144 T HN 0.244 nan 8.240 nan 0.000 0.459 145 Y N 2.679 122.858 120.300 -0.202 0.000 2.114 145 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 145 Y C 2.284 178.080 175.900 -0.173 0.000 1.143 145 Y CA 1.208 59.202 58.100 -0.176 0.000 1.135 145 Y CB -0.612 37.855 38.460 0.012 0.000 0.980 145 Y HN 0.137 nan 8.280 nan 0.000 0.499 146 N N 0.136 118.724 118.700 -0.187 0.000 2.223 146 N HA -0.177 4.563 4.740 0.000 0.000 0.185 146 N C 1.722 177.115 175.510 -0.194 0.000 1.016 146 N CA 1.319 54.235 53.050 -0.224 0.000 0.863 146 N CB -0.264 38.202 38.487 -0.034 0.000 0.983 146 N HN 0.526 nan 8.380 nan 0.000 0.429 147 Q N 1.084 120.785 119.800 -0.164 0.000 2.014 147 Q HA -0.095 4.245 4.340 0.000 0.000 0.207 147 Q C 2.473 178.412 176.000 -0.103 0.000 0.993 147 Q CA 1.028 56.787 55.803 -0.075 0.000 0.850 147 Q CB -0.718 28.016 28.738 -0.006 0.000 0.916 147 Q HN 0.417 nan 8.270 nan 0.000 0.417 148 L N 0.101 121.062 121.223 -0.435 0.000 2.012 148 L HA -0.233 4.107 4.340 0.000 0.000 0.210 148 L C 2.475 179.172 176.870 -0.288 0.000 1.073 148 L CA 0.594 55.143 54.840 -0.486 0.000 0.748 148 L CB -0.619 40.989 42.059 -0.752 0.000 0.891 148 L HN 0.184 nan 8.230 nan 0.000 0.431 149 L N -0.436 120.550 121.223 -0.396 0.000 2.013 149 L HA -0.312 4.028 4.340 0.000 0.000 0.212 149 L C 2.731 179.512 176.870 -0.148 0.000 1.073 149 L CA 1.955 56.594 54.840 -0.335 0.000 0.753 149 L CB -1.125 40.646 42.059 -0.480 0.000 0.890 149 L HN 0.355 nan 8.230 nan 0.000 0.432 150 H N -0.726 118.239 119.070 -0.176 0.000 2.267 150 H HA -0.132 4.424 4.556 0.000 0.000 0.297 150 H C 2.212 177.492 175.328 -0.080 0.000 1.080 150 H CA 2.340 58.325 56.048 -0.105 0.000 1.278 150 H CB -0.184 29.531 29.762 -0.078 0.000 1.365 150 H HN 0.171 nan 8.280 nan 0.000 0.489 151 V N 1.680 121.722 119.914 0.213 0.000 2.278 151 V HA -0.334 3.786 4.120 0.000 0.000 0.251 151 V C 3.137 179.249 176.094 0.030 0.000 1.062 151 V CA 1.970 64.358 62.300 0.146 0.000 1.038 151 V CB -1.463 30.447 31.823 0.144 0.000 0.646 151 V HN 0.620 nan 8.190 nan 0.000 0.447 152 A N -0.531 122.269 122.820 -0.034 0.000 1.865 152 A HA -0.283 4.037 4.320 0.000 0.000 0.217 152 A C 2.578 180.116 177.584 -0.078 0.000 1.191 152 A CA 2.530 54.526 52.037 -0.069 0.000 0.623 152 A CB -0.983 17.954 19.000 -0.104 0.000 0.826 152 A HN 0.504 nan 8.150 nan 0.000 0.444 153 S N -0.944 114.689 115.700 -0.112 0.000 2.359 153 S HA -0.220 4.250 4.470 0.000 0.000 0.224 153 S C 2.030 176.553 174.600 -0.127 0.000 1.035 153 S CA 1.959 60.075 58.200 -0.140 0.000 1.018 153 S CB -0.300 62.774 63.200 -0.209 0.000 0.876 153 S HN 0.616 nan 8.310 nan 0.000 0.448 154 E N 0.513 120.637 120.200 -0.127 0.000 2.028 154 E HA -0.092 4.258 4.350 0.000 0.000 0.191 154 E C 2.083 178.666 176.600 -0.029 0.000 0.988 154 E CA 1.608 57.965 56.400 -0.072 0.000 0.799 154 E CB 0.023 29.728 29.700 0.008 0.000 0.755 154 E HN 0.818 nan 8.360 nan 0.000 0.447 155 Q N -1.565 118.229 119.800 -0.011 0.000 2.164 155 Q HA 0.326 4.666 4.340 0.000 0.000 0.226 155 Q C 0.882 176.877 176.000 -0.008 0.000 0.813 155 Q CA 0.067 55.867 55.803 -0.004 0.000 0.978 155 Q CB 1.287 30.033 28.738 0.014 0.000 1.149 155 Q HN 0.193 nan 8.270 nan 0.000 0.489 156 G N 2.170 110.954 108.800 -0.026 0.000 2.641 156 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 156 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 156 G C -0.508 174.365 174.900 -0.045 0.000 1.315 156 G CA 0.009 45.085 45.100 -0.040 0.000 0.907 156 G HN 0.354 nan 8.290 nan 0.000 0.572 157 S N -0.480 115.175 115.700 -0.075 0.000 2.462 157 S HA 0.578 5.048 4.470 0.000 0.000 0.294 157 S C 1.142 175.677 174.600 -0.108 0.000 1.144 157 S CA 0.413 58.522 58.200 -0.151 0.000 1.088 157 S CB 0.536 63.614 63.200 -0.204 0.000 1.009 157 S HN 1.605 nan 8.310 nan 0.000 0.484 158 F N 3.483 123.390 119.950 -0.072 0.000 2.722 158 F HA 0.236 4.763 4.527 0.000 0.000 0.298 158 F C 0.960 176.707 175.800 -0.088 0.000 1.175 158 F CA 0.496 58.444 58.000 -0.086 0.000 1.462 158 F CB -0.196 38.738 39.000 -0.110 0.000 1.111 158 F HN 0.575 nan 8.300 nan 0.000 0.592 159 D N -1.496 118.763 120.400 -0.236 0.000 2.594 159 D HA 0.179 4.819 4.640 0.000 0.000 0.256 159 D C 1.642 177.866 176.300 -0.127 0.000 1.393 159 D CA 0.238 54.162 54.000 -0.127 0.000 0.797 159 D CB -0.182 40.495 40.800 -0.206 0.000 1.110 159 D HN 0.329 nan 8.370 nan 0.000 0.495 160 G N -0.209 108.517 108.800 -0.124 0.000 2.196 160 G HA2 -0.190 3.770 3.960 0.000 0.000 0.268 160 G HA3 -0.190 3.770 3.960 0.000 0.000 0.268 160 G C 0.650 175.491 174.900 -0.098 0.000 0.975 160 G CA 0.483 45.530 45.100 -0.088 0.000 0.648 160 G HN 0.877 nan 8.290 nan 0.000 0.538 161 G N -0.762 107.951 108.800 -0.146 0.000 3.016 161 G HA2 0.579 4.539 3.960 0.000 0.000 0.270 161 G HA3 0.579 4.539 3.960 0.000 0.000 0.270 161 G C 0.668 175.479 174.900 -0.148 0.000 1.352 161 G CA 0.650 45.679 45.100 -0.118 0.000 1.060 161 G HN 0.312 nan 8.290 nan 0.000 0.538 162 D N -1.265 119.075 120.400 -0.101 0.000 2.234 162 D HA -0.165 4.475 4.640 0.000 0.000 0.205 162 D C 1.760 177.968 176.300 -0.154 0.000 0.962 162 D CA 0.735 54.675 54.000 -0.099 0.000 0.855 162 D CB -0.030 40.746 40.800 -0.040 0.000 0.951 162 D HN 0.512 nan 8.370 nan 0.000 0.500 163 Q N 0.921 120.616 119.800 -0.176 0.000 2.170 163 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 163 Q C 2.196 177.924 176.000 -0.454 0.000 0.976 163 Q CA 1.671 57.318 55.803 -0.261 0.000 0.858 163 Q CB -0.252 28.370 28.738 -0.194 0.000 0.907 163 Q HN 0.395 nan 8.270 nan 0.000 0.433 164 G N 0.895 109.327 108.800 -0.613 0.000 2.394 164 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 164 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 164 G C 1.283 175.815 174.900 -0.614 0.000 1.165 164 G CA 0.655 45.040 45.100 -1.193 0.000 0.784 164 G HN 0.351 nan 8.290 nan 0.000 0.535 165 L N 0.668 121.691 121.223 -0.334 0.000 1.988 165 L HA 0.166 4.506 4.340 0.000 0.000 0.207 165 L C 2.680 179.526 176.870 -0.039 0.000 1.071 165 L CA 1.371 56.124 54.840 -0.145 0.000 0.744 165 L CB -0.681 41.305 42.059 -0.122 0.000 0.893 165 L HN 0.167 nan 8.230 nan 0.000 0.433 166 L N 0.030 121.223 121.223 -0.050 0.000 2.263 166 L HA -0.234 4.106 4.340 0.000 0.000 0.216 166 L C 2.118 179.148 176.870 0.266 0.000 1.111 166 L CA 1.034 55.959 54.840 0.141 0.000 0.773 166 L CB -0.705 41.383 42.059 0.049 0.000 0.906 166 L HN 0.476 nan 8.230 nan 0.000 0.439 167 N N -1.114 117.536 118.700 -0.084 0.000 2.395 167 N HA -0.053 4.687 4.740 0.000 0.000 0.175 167 N C 1.712 177.335 175.510 0.188 0.000 1.029 167 N CA 1.115 54.107 53.050 -0.095 0.000 0.897 167 N CB 0.302 38.627 38.487 -0.271 0.000 0.991 167 N HN 0.226 nan 8.380 nan 0.000 0.441 168 T N 0.405 115.065 114.554 0.177 0.000 2.904 168 T HA -0.026 4.324 4.350 0.000 0.000 0.267 168 T C 1.494 176.262 174.700 0.114 0.000 1.059 168 T CA 0.517 62.717 62.100 0.166 0.000 1.137 168 T CB -0.081 68.873 68.868 0.143 0.000 0.879 168 T HN 0.142 nan 8.240 nan 0.000 0.467 169 F N 1.406 121.356 119.950 0.000 0.000 2.049 169 F HA 0.212 4.739 4.527 0.000 0.000 0.288 169 F C 0.322 176.032 175.800 -0.150 0.000 1.141 169 F CA 0.481 58.383 58.000 -0.163 0.000 1.165 169 F CB -0.242 38.560 39.000 -0.329 0.000 1.012 169 F HN 0.007 nan 8.300 nan 0.000 0.475 170 F N 2.772 123.005 119.950 0.471 0.000 2.662 170 F HA 0.110 4.637 4.527 0.000 0.000 0.365 170 F C 1.157 177.173 175.800 0.361 0.000 1.222 170 F CA -0.137 58.094 58.000 0.385 0.000 1.315 170 F CB -1.300 37.948 39.000 0.413 0.000 1.711 170 F HN 0.223 nan 8.300 nan 0.000 0.651 171 N N -1.550 117.320 118.700 0.283 0.000 2.362 171 N HA -0.021 4.719 4.740 0.000 0.000 0.211 171 N C 0.461 176.122 175.510 0.252 0.000 1.170 171 N CA 0.049 53.256 53.050 0.262 0.000 0.828 171 N CB 0.120 38.679 38.487 0.119 0.000 1.034 171 N HN 0.209 nan 8.380 nan 0.000 0.475 172 S N -0.789 115.091 115.700 0.300 0.000 2.540 172 S HA 0.014 4.484 4.470 0.000 0.000 0.222 172 S C 0.855 175.625 174.600 0.284 0.000 1.008 172 S CA -0.822 57.514 58.200 0.226 0.000 0.939 172 S CB -0.262 63.033 63.200 0.158 0.000 0.865 172 S HN 0.562 nan 8.310 nan 0.000 0.499 173 W N 3.434 124.887 121.300 0.255 0.000 2.335 173 W HA -0.202 4.458 4.660 0.000 0.000 0.311 173 W C 2.251 178.975 176.519 0.341 0.000 1.213 173 W CA 1.778 59.283 57.345 0.267 0.000 1.274 173 W CB -0.462 29.179 29.460 0.301 0.000 1.148 173 W HN 0.277 nan 8.180 nan 0.000 0.498 174 A N -0.672 122.330 122.820 0.303 0.000 1.972 174 A HA -0.162 4.158 4.320 0.000 0.000 0.219 174 A C 1.843 179.400 177.584 -0.046 0.000 1.169 174 A CA 2.440 54.511 52.037 0.056 0.000 0.635 174 A CB -1.303 17.893 19.000 0.327 0.000 0.810 174 A HN 0.410 nan 8.150 nan 0.000 0.446 175 T N -4.733 109.820 114.554 -0.001 0.000 3.132 175 T HA 0.371 4.721 4.350 0.000 0.000 0.274 175 T C 0.114 174.772 174.700 -0.071 0.000 1.011 175 T CA 0.333 62.407 62.100 -0.043 0.000 0.899 175 T CB 0.185 69.057 68.868 0.007 0.000 1.089 175 T HN 0.095 nan 8.240 nan 0.000 0.543 176 T N 2.491 116.995 114.554 -0.084 0.000 2.952 176 T HA 0.469 4.819 4.350 0.000 0.000 0.305 176 T C -1.510 173.135 174.700 -0.091 0.000 1.064 176 T CA -0.429 61.631 62.100 -0.066 0.000 1.008 176 T CB 1.635 70.505 68.868 0.004 0.000 1.078 176 T HN 0.228 nan 8.240 nan 0.000 0.459 177 D N 1.770 122.116 120.400 -0.090 0.000 3.908 177 D HA -0.140 4.500 4.640 0.000 0.000 0.237 177 D C 0.600 176.818 176.300 -0.137 0.000 1.091 177 D CA 0.034 53.989 54.000 -0.074 0.000 1.147 177 D CB -0.353 40.444 40.800 -0.004 0.000 0.857 177 D HN 0.562 nan 8.370 nan 0.000 0.410 178 I N 3.314 123.761 120.570 -0.205 0.000 2.657 178 I HA -0.156 4.015 4.170 0.000 0.000 0.261 178 I C 2.359 178.417 176.117 -0.099 0.000 1.212 178 I CA 1.304 62.428 61.300 -0.293 0.000 1.453 178 I CB -0.047 37.805 38.000 -0.245 0.000 1.092 178 I HN 0.320 nan 8.210 nan 0.000 0.452 179 R N -0.026 120.452 120.500 -0.038 0.000 2.280 179 R HA -0.043 4.297 4.340 0.000 0.000 0.207 179 R C 1.355 177.691 176.300 0.061 0.000 1.043 179 R CA 0.664 56.772 56.100 0.013 0.000 1.006 179 R CB -0.042 30.263 30.300 0.008 0.000 0.885 179 R HN 0.324 nan 8.270 nan 0.000 0.467 180 K N -0.326 120.134 120.400 0.099 0.000 2.410 180 K HA 0.050 4.370 4.320 0.000 0.000 0.200 180 K C -0.572 176.266 176.600 0.397 0.000 1.023 180 K CA 0.024 56.427 56.287 0.194 0.000 1.149 180 K CB 0.441 33.062 32.500 0.201 0.000 0.859 180 K HN 0.067 nan 8.250 nan 0.000 0.514 181 H N 0.922 120.062 119.070 0.117 0.000 2.690 181 H HA 0.226 4.782 4.556 0.000 0.000 0.280 181 H C -0.433 175.023 175.328 0.213 0.000 1.138 181 H CA -0.457 55.738 56.048 0.244 0.000 1.241 181 H CB 0.165 29.938 29.762 0.019 0.000 1.394 181 H HN -0.036 nan 8.280 nan 0.000 0.489 182 L N 4.942 126.333 121.223 0.279 0.000 2.456 182 L HA 0.163 4.503 4.340 0.000 0.000 0.272 182 L C -1.826 175.206 176.870 0.270 0.000 1.189 182 L CA -1.711 53.214 54.840 0.142 0.000 0.846 182 L CB 0.398 42.477 42.059 0.033 0.000 1.111 182 L HN 0.384 nan 8.230 nan 0.000 0.475 183 P HA -0.035 nan 4.420 nan 0.000 0.268 183 P C 0.449 177.988 177.300 0.398 0.000 1.204 183 P CA -0.002 63.315 63.100 0.360 0.000 0.768 183 P CB 0.395 32.313 31.700 0.364 0.000 0.842 184 F N 3.946 123.991 119.950 0.159 0.000 2.176 184 F HA -0.239 4.288 4.527 0.000 0.000 0.301 184 F C 1.616 177.473 175.800 0.094 0.000 1.071 184 F CA 1.022 59.097 58.000 0.126 0.000 1.289 184 F CB -0.044 39.013 39.000 0.095 0.000 1.028 184 F HN 0.287 nan 8.300 nan 0.000 0.494 185 I N -2.775 117.834 120.570 0.066 0.000 3.456 185 I HA -0.170 4.000 4.170 0.000 0.000 0.291 185 I C 0.679 176.634 176.117 -0.269 0.000 1.307 185 I CA 0.761 61.971 61.300 -0.149 0.000 1.333 185 I CB -0.962 36.959 38.000 -0.131 0.000 1.032 185 I HN 0.072 nan 8.210 nan 0.000 0.506 186 Y N 1.030 121.278 120.300 -0.087 0.000 2.458 186 Y HA 0.254 4.804 4.550 0.000 0.000 0.256 186 Y C 1.309 177.124 175.900 -0.142 0.000 1.159 186 Y CA -0.154 57.892 58.100 -0.090 0.000 1.261 186 Y CB 0.283 38.719 38.460 -0.039 0.000 1.119 186 Y HN 0.317 nan 8.280 nan 0.000 0.524 187 N N 0.214 118.843 118.700 -0.117 0.000 2.330 187 N HA -0.022 4.718 4.740 0.000 0.000 0.249 187 N C -1.055 174.219 175.510 -0.394 0.000 1.413 187 N CA -0.046 52.894 53.050 -0.182 0.000 0.817 187 N CB -0.075 38.373 38.487 -0.066 0.000 1.362 187 N HN 0.099 nan 8.380 nan 0.000 0.499 188 L N 2.990 123.885 121.223 -0.547 0.000 2.771 188 L HA 0.015 4.355 4.340 0.000 0.000 0.278 188 L C 0.476 177.058 176.870 -0.479 0.000 1.175 188 L CA 0.389 54.768 54.840 -0.767 0.000 0.973 188 L CB -0.184 41.560 42.059 -0.524 0.000 1.286 188 L HN 0.310 nan 8.230 nan 0.000 0.481 189 S N 2.787 118.275 115.700 -0.354 0.000 2.488 189 S HA 0.143 4.613 4.470 0.000 0.000 0.278 189 S C 1.133 175.640 174.600 -0.155 0.000 1.259 189 S CA -0.105 58.013 58.200 -0.137 0.000 1.061 189 S CB 0.504 63.735 63.200 0.050 0.000 0.910 189 S HN 0.879 nan 8.310 nan 0.000 0.491 190 S N 3.697 119.261 115.700 -0.228 0.000 2.889 190 S HA -0.019 4.451 4.470 0.000 0.000 0.235 190 S C 1.102 175.540 174.600 -0.270 0.000 0.978 190 S CA 0.513 58.607 58.200 -0.177 0.000 1.010 190 S CB -1.291 61.889 63.200 -0.034 0.000 0.799 190 S HN 0.967 nan 8.310 nan 0.000 0.534 191 I N -3.691 116.719 120.570 -0.267 0.000 3.718 191 I HA 0.249 4.419 4.170 0.000 0.000 0.297 191 I C 1.791 177.698 176.117 -0.350 0.000 1.220 191 I CA -0.045 60.963 61.300 -0.488 0.000 1.381 191 I CB -0.375 37.401 38.000 -0.375 0.000 1.238 191 I HN 0.125 nan 8.210 nan 0.000 0.448 192 S N 2.584 118.256 115.700 -0.047 0.000 2.447 192 S HA 0.053 4.523 4.470 0.000 0.000 0.233 192 S C 1.918 176.627 174.600 0.181 0.000 1.006 192 S CA 1.554 59.843 58.200 0.149 0.000 0.957 192 S CB -0.620 62.809 63.200 0.382 0.000 0.773 192 S HN 0.648 nan 8.310 nan 0.000 0.507 193 I N -0.665 119.919 120.570 0.024 0.000 3.334 193 I HA 0.015 4.185 4.170 0.000 0.000 0.282 193 I C 1.559 177.635 176.117 -0.068 0.000 1.313 193 I CA 0.942 62.114 61.300 -0.213 0.000 1.396 193 I CB -0.536 37.093 38.000 -0.618 0.000 1.054 193 I HN 0.511 nan 8.210 nan 0.000 0.495 194 Y N -1.868 118.428 120.300 -0.007 0.000 2.491 194 Y HA 0.300 4.850 4.550 0.000 0.000 0.276 194 Y C 1.879 177.832 175.900 0.088 0.000 1.041 194 Y CA 0.211 58.327 58.100 0.027 0.000 1.191 194 Y CB -0.142 38.304 38.460 -0.023 0.000 1.365 194 Y HN -0.006 nan 8.280 nan 0.000 0.566 195 S N 0.625 116.483 115.700 0.262 0.000 2.329 195 S HA -0.104 4.366 4.470 0.000 0.000 0.215 195 S C 0.790 175.580 174.600 0.316 0.000 1.031 195 S CA 0.840 59.188 58.200 0.246 0.000 0.985 195 S CB -0.587 62.650 63.200 0.062 0.000 0.917 195 S HN 0.610 nan 8.310 nan 0.000 0.441 196 Y N 2.390 122.784 120.300 0.158 0.000 2.883 196 Y HA 0.263 4.813 4.550 0.000 0.000 0.385 196 Y C 1.082 177.110 175.900 0.213 0.000 1.067 196 Y CA -0.865 57.329 58.100 0.157 0.000 1.682 196 Y CB -0.022 38.518 38.460 0.133 0.000 1.606 196 Y HN 0.218 nan 8.280 nan 0.000 0.508 197 L N 3.004 124.453 121.223 0.377 0.000 2.082 197 L HA -0.226 4.114 4.340 0.000 0.000 0.223 197 L C -1.024 175.978 176.870 0.221 0.000 1.086 197 L CA 2.308 57.331 54.840 0.305 0.000 0.793 197 L CB -1.552 40.658 42.059 0.251 0.000 0.896 197 L HN 0.346 nan 8.230 nan 0.000 0.441 198 P HA -0.166 nan 4.420 nan 0.000 0.215 198 P C 1.643 178.846 177.300 -0.162 0.000 1.157 198 P CA 2.168 65.281 63.100 0.022 0.000 0.868 198 P CB -0.211 31.553 31.700 0.107 0.000 0.788 199 A N -1.067 121.484 122.820 -0.449 0.000 1.917 199 A HA -0.242 4.078 4.320 0.000 0.000 0.219 199 A C 2.157 179.732 177.584 -0.015 0.000 1.182 199 A CA 1.733 53.523 52.037 -0.411 0.000 0.633 199 A CB -1.895 16.551 19.000 -0.925 0.000 0.819 199 A HN 0.169 nan 8.150 nan 0.000 0.448 200 F N 0.929 120.874 119.950 -0.008 0.000 2.075 200 F HA -0.138 4.389 4.527 0.000 0.000 0.297 200 F C 2.083 177.894 175.800 0.018 0.000 1.113 200 F CA 2.143 60.203 58.000 0.099 0.000 1.218 200 F CB -0.310 38.778 39.000 0.146 0.000 0.984 200 F HN 0.140 nan 8.300 nan 0.000 0.472 201 K N 0.170 120.479 120.400 -0.151 0.000 2.281 201 K HA -0.144 4.176 4.320 0.000 0.000 0.203 201 K C 2.143 178.506 176.600 -0.396 0.000 1.046 201 K CA 1.011 57.142 56.287 -0.259 0.000 0.938 201 K CB -0.445 32.017 32.500 -0.064 0.000 0.737 201 K HN 0.413 nan 8.250 nan 0.000 0.458 202 A N 0.474 122.991 122.820 -0.505 0.000 1.861 202 A HA 0.018 4.338 4.320 0.000 0.000 0.212 202 A C 1.458 178.475 177.584 -0.945 0.000 1.199 202 A CA 0.839 52.363 52.037 -0.855 0.000 0.613 202 A CB -0.126 18.071 19.000 -1.339 0.000 0.846 202 A HN 0.257 nan 8.150 nan 0.000 0.446 203 F N -1.142 118.695 119.950 -0.189 0.000 2.767 203 F HA 0.299 4.826 4.527 0.000 0.000 0.323 203 F C 2.177 177.865 175.800 -0.186 0.000 1.091 203 F CA -0.132 57.785 58.000 -0.138 0.000 1.192 203 F CB -0.403 38.570 39.000 -0.044 0.000 1.056 203 F HN 0.196 nan 8.300 nan 0.000 0.571 204 G N 0.802 109.427 108.800 -0.292 0.000 2.499 204 G HA2 -0.191 3.769 3.960 0.000 0.000 0.221 204 G HA3 -0.191 3.769 3.960 0.000 0.000 0.221 204 G C 1.831 176.601 174.900 -0.218 0.000 1.109 204 G CA 1.014 45.846 45.100 -0.447 0.000 0.749 204 G HN 0.420 nan 8.290 nan 0.000 0.568 205 A N 1.577 124.236 122.820 -0.268 0.000 1.902 205 A HA -0.113 4.207 4.320 0.000 0.000 0.217 205 A C 2.152 179.736 177.584 0.000 0.000 1.181 205 A CA 1.901 53.874 52.037 -0.106 0.000 0.623 205 A CB -0.448 18.479 19.000 -0.123 0.000 0.818 205 A HN 0.461 nan 8.150 nan 0.000 0.443 206 N N 0.685 119.390 118.700 0.007 0.000 2.457 206 N HA 0.261 5.002 4.740 0.000 0.000 0.180 206 N C 0.721 176.218 175.510 -0.022 0.000 1.050 206 N CA 0.583 53.635 53.050 0.004 0.000 0.906 206 N CB -0.524 37.972 38.487 0.016 0.000 0.968 206 N HN 0.502 nan 8.380 nan 0.000 0.445 207 A N 1.178 124.013 122.820 0.025 0.000 2.610 207 A HA -0.179 4.141 4.320 0.000 0.000 0.250 207 A C 0.908 178.421 177.584 -0.119 0.000 0.978 207 A CA 0.742 52.762 52.037 -0.029 0.000 0.827 207 A CB 0.149 19.204 19.000 0.092 0.000 0.867 207 A HN 0.428 nan 8.150 nan 0.000 0.495 208 K N 1.614 121.865 120.400 -0.248 0.000 2.367 208 K HA 0.321 4.641 4.320 0.000 0.000 0.198 208 K C -0.374 176.072 176.600 -0.256 0.000 1.132 208 K CA 0.312 56.424 56.287 -0.292 0.000 0.941 208 K CB 0.506 32.765 32.500 -0.402 0.000 1.052 208 K HN 0.417 nan 8.250 nan 0.000 0.507 209 V N 2.260 122.019 119.914 -0.260 0.000 2.638 209 V HA 0.304 4.424 4.120 0.000 0.000 0.306 209 V C -0.786 175.111 176.094 -0.329 0.000 1.052 209 V CA -0.953 61.211 62.300 -0.226 0.000 0.885 209 V CB 2.326 34.068 31.823 -0.137 0.000 0.999 209 V HN -0.123 nan 8.190 nan 0.000 0.424 210 V N 3.431 123.113 119.914 -0.387 0.000 2.547 210 V HA 0.443 4.563 4.120 0.000 0.000 0.299 210 V C -0.312 175.516 176.094 -0.444 0.000 1.040 210 V CA -0.576 61.348 62.300 -0.628 0.000 0.913 210 V CB 1.684 32.889 31.823 -1.029 0.000 0.992 210 V HN 0.939 nan 8.190 nan 0.000 0.449 211 H N 4.342 123.072 119.070 -0.566 0.000 2.736 211 H HA 0.384 4.940 4.556 0.000 0.000 0.271 211 H C -0.908 174.214 175.328 -0.343 0.000 1.184 211 H CA -0.829 55.021 56.048 -0.330 0.000 1.378 211 H CB 0.398 30.041 29.762 -0.198 0.000 1.428 211 H HN 0.594 nan 8.280 nan 0.000 0.500 212 F N 6.746 126.664 119.950 -0.053 0.000 2.685 212 F HA 0.021 4.548 4.527 0.000 0.000 0.349 212 F C 0.673 176.312 175.800 -0.267 0.000 1.294 212 F CA -0.207 57.690 58.000 -0.172 0.000 1.201 212 F CB -0.361 38.468 39.000 -0.286 0.000 1.615 212 F HN 0.345 nan 8.300 nan 0.000 0.674 213 L N 0.069 121.117 121.223 -0.293 0.000 2.400 213 L HA 1.067 5.408 4.340 0.000 0.000 0.264 213 L C 0.473 177.248 176.870 -0.158 0.000 1.061 213 L CA -0.658 53.994 54.840 -0.313 0.000 0.799 213 L CB 1.308 43.044 42.059 -0.539 0.000 1.240 213 L HN 0.530 nan 8.230 nan 0.000 0.461 214 G N 0.242 108.978 108.800 -0.107 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 0.148 175.023 174.900 -0.042 0.000 1.274 214 G CA 0.071 45.131 45.100 -0.067 0.000 0.849 214 G HN 1.263 nan 8.290 nan 0.000 0.595 215 Q N -0.652 119.136 119.800 -0.019 0.000 2.001 215 Q HA -0.233 4.107 4.340 0.000 0.000 0.222 215 Q C 1.170 177.154 176.000 -0.027 0.000 1.063 215 Q CA 2.804 58.601 55.803 -0.009 0.000 0.911 215 Q CB -1.966 26.773 28.738 0.001 0.000 1.041 215 Q HN 1.572 nan 8.270 nan 0.000 0.433 216 T N 2.606 117.162 114.554 0.003 0.000 2.728 216 T HA 0.438 4.788 4.350 0.000 0.000 0.296 216 T C 0.038 174.679 174.700 -0.098 0.000 0.940 216 T CA -0.982 61.120 62.100 0.004 0.000 1.013 216 T CB 1.421 70.350 68.868 0.102 0.000 0.912 216 T HN 0.108 nan 8.240 nan 0.000 0.484 217 K N 3.641 123.755 120.400 -0.477 0.000 2.168 217 K HA 0.205 4.525 4.320 0.000 0.000 0.258 217 K C -1.763 174.146 176.600 -1.153 0.000 1.010 217 K CA -2.572 53.066 56.287 -1.081 0.000 0.929 217 K CB 0.458 31.703 32.500 -2.092 0.000 0.998 217 K HN 0.165 nan 8.250 nan 0.000 0.479 218 P HA -0.174 nan 4.420 nan 0.000 0.216 218 P C 0.769 177.370 177.300 -1.166 0.000 1.154 218 P CA 1.587 63.669 63.100 -1.697 0.000 0.865 218 P CB -0.114 29.887 31.700 -2.831 0.000 0.789 219 W N -1.610 119.053 121.300 -1.062 0.000 2.961 219 W HA 0.108 4.768 4.660 0.000 0.000 0.240 219 W C 0.926 177.388 176.519 -0.095 0.000 1.305 219 W CA 0.232 57.206 57.345 -0.618 0.000 1.465 219 W CB -1.702 27.452 29.460 -0.510 0.000 1.135 219 W HN -0.115 nan 8.180 nan 0.000 0.688 220 N N -0.736 117.947 118.700 -0.030 0.000 2.220 220 N HA -0.005 4.735 4.740 0.000 0.000 0.195 220 N C -0.353 175.269 175.510 0.186 0.000 1.123 220 N CA -0.001 53.114 53.050 0.108 0.000 0.874 220 N CB -0.267 38.205 38.487 -0.026 0.000 0.995 220 N HN 0.055 nan 8.380 nan 0.000 0.498 221 Y N 1.317 121.634 120.300 0.028 0.000 2.281 221 Y HA 0.193 4.743 4.550 0.000 0.000 0.337 221 Y C 1.003 176.861 175.900 -0.070 0.000 1.304 221 Y CA -0.277 57.816 58.100 -0.011 0.000 1.465 221 Y CB 0.473 38.929 38.460 -0.006 0.000 1.350 221 Y HN -0.273 nan 8.280 nan 0.000 0.575 222 T N 1.891 116.400 114.554 -0.074 0.000 2.779 222 T HA 0.241 4.591 4.350 0.000 0.000 0.280 222 T C -1.509 172.985 174.700 -0.344 0.000 0.987 222 T CA -0.471 61.512 62.100 -0.194 0.000 0.966 222 T CB 0.225 69.026 68.868 -0.112 0.000 0.933 222 T HN 0.350 nan 8.240 nan 0.000 0.442 223 Y N 3.091 122.933 120.300 -0.763 0.000 2.335 223 Y HA 0.360 4.910 4.550 0.000 0.000 0.339 223 Y C -0.150 175.565 175.900 -0.308 0.000 0.987 223 Y CA -1.468 56.198 58.100 -0.723 0.000 1.140 223 Y CB 0.879 38.613 38.460 -1.209 0.000 1.173 223 Y HN 0.516 nan 8.280 nan 0.000 0.486 224 D N 4.218 124.235 120.400 -0.639 0.000 2.393 224 D HA 0.026 4.666 4.640 0.000 0.000 0.232 224 D C 1.143 176.987 176.300 -0.760 0.000 1.192 224 D CA 0.287 53.993 54.000 -0.490 0.000 0.882 224 D CB 1.398 42.008 40.800 -0.317 0.000 1.038 224 D HN 0.815 nan 8.370 nan 0.000 0.499 225 T N 3.014 117.287 114.554 -0.467 0.000 2.803 225 T HA -0.227 4.123 4.350 0.000 0.000 0.269 225 T C 1.613 176.210 174.700 -0.172 0.000 1.052 225 T CA 1.721 63.669 62.100 -0.253 0.000 1.136 225 T CB 0.112 69.006 68.868 0.044 0.000 0.864 225 T HN 0.213 nan 8.240 nan 0.000 0.467 226 K N 0.791 121.098 120.400 -0.154 0.000 2.007 226 K HA -0.013 4.307 4.320 0.000 0.000 0.206 226 K C 2.486 179.022 176.600 -0.107 0.000 1.047 226 K CA 2.202 58.434 56.287 -0.093 0.000 0.937 226 K CB -0.975 31.482 32.500 -0.072 0.000 0.718 226 K HN 0.531 nan 8.250 nan 0.000 0.438 227 T N -1.430 113.030 114.554 -0.156 0.000 3.035 227 T HA 0.028 4.378 4.350 0.000 0.000 0.268 227 T C 0.147 174.766 174.700 -0.135 0.000 1.109 227 T CA 0.420 62.443 62.100 -0.128 0.000 1.119 227 T CB -0.355 68.435 68.868 -0.131 0.000 0.900 227 T HN 0.311 nan 8.240 nan 0.000 0.503 228 K N 1.363 121.613 120.400 -0.249 0.000 3.372 228 K HA -0.134 4.186 4.320 0.000 0.000 0.272 228 K C -0.360 176.211 176.600 -0.048 0.000 1.037 228 K CA 0.504 56.692 56.287 -0.165 0.000 0.777 228 K CB -1.986 30.547 32.500 0.055 0.000 1.347 228 K HN 0.856 nan 8.250 nan 0.000 0.460 229 S N -2.573 112.952 115.700 -0.292 0.000 2.627 229 S HA 0.622 5.092 4.470 0.000 0.000 0.268 229 S C -0.182 174.395 174.600 -0.038 0.000 1.130 229 S CA -0.659 57.567 58.200 0.043 0.000 0.819 229 S CB 1.756 64.969 63.200 0.021 0.000 1.100 229 S HN 0.445 nan 8.310 nan 0.000 0.465 230 V N -0.585 119.383 119.914 0.090 0.000 3.262 230 V HA 0.870 4.990 4.120 0.000 0.000 0.313 230 V C 0.905 176.995 176.094 -0.007 0.000 1.070 230 V CA -0.710 61.599 62.300 0.015 0.000 1.049 230 V CB 0.908 32.801 31.823 0.116 0.000 1.157 230 V HN 1.205 nan 8.190 nan 0.000 0.454 231 R N 0.865 121.346 120.500 -0.032 0.000 2.900 231 R HA 0.683 5.023 4.340 0.000 0.000 0.198 231 R C 0.440 176.725 176.300 -0.026 0.000 1.053 231 R CA 0.922 56.989 56.100 -0.055 0.000 1.132 231 R CB -0.175 30.065 30.300 -0.099 0.000 1.041 231 R HN 1.534 nan 8.270 nan 0.000 0.499 237 P HA 0.447 nan 4.420 nan 0.000 0.285 237 P C -0.700 176.615 177.300 0.026 0.000 1.448 237 P CA -0.212 62.904 63.100 0.027 0.000 0.953 237 P CB 0.514 32.236 31.700 0.037 0.000 1.175 238 T N 1.576 116.146 114.554 0.028 0.000 3.269 238 T HA 0.282 4.632 4.350 0.000 0.000 0.269 238 T C 0.304 175.036 174.700 0.054 0.000 0.993 238 T CA -0.169 61.951 62.100 0.032 0.000 0.909 238 T CB -0.186 68.700 68.868 0.030 0.000 1.115 238 T HN 0.284 nan 8.240 nan 0.000 0.543 239 M N 0.729 120.354 119.600 0.042 0.000 2.528 239 M HA 0.327 4.807 4.480 0.000 0.000 0.318 239 M C 1.890 178.162 176.300 -0.047 0.000 1.195 239 M CA -0.280 55.047 55.300 0.045 0.000 1.000 239 M CB 1.655 34.285 32.600 0.050 0.000 1.615 239 M HN 0.097 nan 8.290 nan 0.000 0.469 240 T N 0.609 115.053 114.554 -0.184 0.000 2.469 240 T HA -0.305 4.045 4.350 0.000 0.000 0.254 240 T C 1.525 175.958 174.700 -0.445 0.000 1.214 240 T CA 2.723 64.456 62.100 -0.611 0.000 1.202 240 T CB -0.385 67.558 68.868 -1.541 0.000 0.864 240 T HN 0.834 nan 8.240 nan 0.000 0.408 241 H N 2.110 121.121 119.070 -0.098 0.000 2.266 241 H HA -0.094 4.462 4.556 0.000 0.000 0.286 241 H C -0.662 174.765 175.328 0.165 0.000 1.102 241 H CA 2.975 59.132 56.048 0.181 0.000 1.182 241 H CB -1.349 28.517 29.762 0.173 0.000 1.345 241 H HN 0.389 nan 8.280 nan 0.000 0.485 242 P HA -0.159 nan 4.420 nan 0.000 0.214 242 P C 1.477 178.787 177.300 0.017 0.000 1.163 242 P CA 2.139 65.264 63.100 0.042 0.000 0.883 242 P CB -0.141 31.606 31.700 0.079 0.000 0.788 243 Q N -1.215 118.537 119.800 -0.079 0.000 2.165 243 Q HA -0.251 4.089 4.340 0.000 0.000 0.215 243 Q C 1.820 177.779 176.000 -0.069 0.000 1.010 243 Q CA 2.182 57.890 55.803 -0.159 0.000 0.896 243 Q CB -0.732 27.762 28.738 -0.407 0.000 0.956 243 Q HN 0.240 nan 8.270 nan 0.000 0.413 244 F N -1.073 118.962 119.950 0.143 0.000 2.118 244 F HA -0.073 4.454 4.527 0.000 0.000 0.293 244 F C 2.012 177.984 175.800 0.287 0.000 1.102 244 F CA 0.249 58.382 58.000 0.222 0.000 1.247 244 F CB -0.166 38.939 39.000 0.176 0.000 1.017 244 F HN 0.026 nan 8.300 nan 0.000 0.475 245 L N 0.471 121.863 121.223 0.281 0.000 2.129 245 L HA -0.281 4.059 4.340 0.000 0.000 0.212 245 L C 1.955 178.971 176.870 0.243 0.000 1.087 245 L CA 1.104 55.923 54.840 -0.034 0.000 0.757 245 L CB -0.596 41.260 42.059 -0.339 0.000 0.896 245 L HN 0.182 nan 8.230 nan 0.000 0.434 246 N N -0.994 117.857 118.700 0.252 0.000 2.216 246 N HA -0.092 4.648 4.740 0.000 0.000 0.183 246 N C 1.848 177.524 175.510 0.276 0.000 1.017 246 N CA 1.149 54.378 53.050 0.299 0.000 0.861 246 N CB -0.206 38.428 38.487 0.246 0.000 0.986 246 N HN 0.151 nan 8.380 nan 0.000 0.428 247 V N -0.127 119.954 119.914 0.278 0.000 2.427 247 V HA -0.185 3.936 4.120 0.000 0.000 0.248 247 V C 2.009 178.229 176.094 0.210 0.000 1.051 247 V CA 1.163 63.608 62.300 0.241 0.000 1.048 247 V CB -0.594 31.405 31.823 0.293 0.000 0.666 247 V HN 0.365 nan 8.190 nan 0.000 0.456 248 W N -0.212 121.117 121.300 0.047 0.000 2.354 248 W HA -0.192 4.468 4.660 0.000 0.000 0.315 248 W C 2.236 178.614 176.519 -0.233 0.000 1.206 248 W CA 1.610 58.878 57.345 -0.129 0.000 1.290 248 W CB -0.375 28.855 29.460 -0.384 0.000 1.152 248 W HN 0.254 nan 8.180 nan 0.000 0.489 249 W N 0.623 122.020 121.300 0.162 0.000 2.363 249 W HA -0.168 4.492 4.660 0.000 0.000 0.296 249 W C 2.252 178.583 176.519 -0.314 0.000 1.212 249 W CA 1.927 59.166 57.345 -0.177 0.000 1.260 249 W CB -1.015 27.970 29.460 -0.792 0.000 1.131 249 W HN -0.028 nan 8.180 nan 0.000 0.530 250 D N 0.239 120.644 120.400 0.009 0.000 2.123 250 D HA -0.211 4.429 4.640 0.000 0.000 0.196 250 D C 1.918 178.196 176.300 -0.037 0.000 0.992 250 D CA 1.847 55.871 54.000 0.039 0.000 0.833 250 D CB -0.268 40.588 40.800 0.094 0.000 0.954 250 D HN 0.087 nan 8.370 nan 0.000 0.455 251 I N -0.461 120.040 120.570 -0.116 0.000 2.252 251 I HA -0.164 4.006 4.170 0.000 0.000 0.245 251 I C 1.991 177.945 176.117 -0.271 0.000 1.102 251 I CA 0.505 61.686 61.300 -0.199 0.000 1.385 251 I CB -0.360 37.489 38.000 -0.251 0.000 1.064 251 I HN 0.084 nan 8.210 nan 0.000 0.414 252 F N 1.762 121.363 119.950 -0.581 0.000 2.126 252 F HA -0.249 4.278 4.527 0.000 0.000 0.299 252 F C 2.522 178.168 175.800 -0.257 0.000 1.096 252 F CA 1.988 59.628 58.000 -0.599 0.000 1.255 252 F CB -0.512 37.915 39.000 -0.955 0.000 0.997 252 F HN -0.074 nan 8.300 nan 0.000 0.479 253 T N -0.890 113.613 114.554 -0.085 0.000 2.770 253 T HA -0.124 4.226 4.350 0.000 0.000 0.263 253 T C 1.888 176.537 174.700 -0.084 0.000 1.039 253 T CA 1.945 64.031 62.100 -0.023 0.000 1.142 253 T CB -0.456 68.532 68.868 0.200 0.000 0.868 253 T HN 0.264 nan 8.240 nan 0.000 0.435 254 T N 1.330 115.842 114.554 -0.070 0.000 2.812 254 T HA -0.003 4.347 4.350 0.000 0.000 0.264 254 T C 2.205 176.835 174.700 -0.117 0.000 1.042 254 T CA 1.233 63.292 62.100 -0.067 0.000 1.140 254 T CB -0.124 68.717 68.868 -0.045 0.000 0.870 254 T HN 0.258 nan 8.240 nan 0.000 0.445 255 S N -0.188 115.409 115.700 -0.171 0.000 2.514 255 S HA 0.187 4.658 4.470 0.000 0.000 0.223 255 S C 2.030 176.494 174.600 -0.227 0.000 1.046 255 S CA -0.091 58.003 58.200 -0.178 0.000 0.914 255 S CB 0.321 63.419 63.200 -0.170 0.000 0.807 255 S HN 0.209 nan 8.310 nan 0.000 0.497 256 V N 1.280 120.979 119.914 -0.358 0.000 2.403 256 V HA -0.010 4.110 4.120 0.000 0.000 0.239 256 V C 2.245 178.062 176.094 -0.461 0.000 1.041 256 V CA 0.834 62.873 62.300 -0.433 0.000 1.051 256 V CB -0.868 30.593 31.823 -0.603 0.000 0.704 256 V HN 0.257 nan 8.190 nan 0.000 0.472 257 V N 0.873 120.379 119.914 -0.679 0.000 2.233 257 V HA -0.298 3.822 4.120 0.000 0.000 0.256 257 V C 0.168 176.149 176.094 -0.188 0.000 1.069 257 V CA 3.161 65.200 62.300 -0.436 0.000 1.054 257 V CB -2.291 29.352 31.823 -0.301 0.000 0.664 257 V HN 0.461 nan 8.190 nan 0.000 0.453 258 P HA -0.226 nan 4.420 nan 0.000 0.214 258 P C 1.931 179.217 177.300 -0.022 0.000 1.172 258 P CA 1.698 64.759 63.100 -0.065 0.000 0.925 258 P CB -0.193 31.467 31.700 -0.067 0.000 0.793 259 L N -1.220 119.988 121.223 -0.025 0.000 2.013 259 L HA -0.200 4.140 4.340 0.000 0.000 0.212 259 L C 2.343 179.320 176.870 0.178 0.000 1.073 259 L CA 1.854 56.742 54.840 0.080 0.000 0.753 259 L CB -1.318 40.755 42.059 0.022 0.000 0.890 259 L HN -0.098 nan 8.230 nan 0.000 0.432 260 L N -1.219 120.022 121.223 0.031 0.000 2.046 260 L HA -0.269 4.071 4.340 0.000 0.000 0.208 260 L C 2.662 179.617 176.870 0.141 0.000 1.077 260 L CA 1.504 56.378 54.840 0.058 0.000 0.747 260 L CB -0.575 41.458 42.059 -0.044 0.000 0.896 260 L HN 0.405 nan 8.230 nan 0.000 0.432 261 Q N -0.372 119.471 119.800 0.071 0.000 2.112 261 Q HA -0.288 4.053 4.340 0.000 0.000 0.206 261 Q C 2.188 178.232 176.000 0.073 0.000 0.987 261 Q CA 1.629 57.469 55.803 0.063 0.000 0.858 261 Q CB -0.185 28.567 28.738 0.025 0.000 0.905 261 Q HN 0.585 nan 8.270 nan 0.000 0.420 262 Q N -0.652 119.190 119.800 0.071 0.000 2.368 262 Q HA -0.137 4.203 4.340 0.000 0.000 0.210 262 Q C 0.830 176.734 176.000 -0.160 0.000 0.982 262 Q CA 0.846 56.614 55.803 -0.058 0.000 0.884 262 Q CB 0.076 28.732 28.738 -0.137 0.000 0.933 262 Q HN 0.369 nan 8.270 nan 0.000 0.460 263 F N -1.001 118.940 119.950 -0.015 0.000 2.664 263 F HA 0.289 4.816 4.527 0.000 0.000 0.303 263 F C 1.405 177.204 175.800 -0.002 0.000 1.092 263 F CA 0.292 58.287 58.000 -0.008 0.000 1.305 263 F CB 0.620 39.615 39.000 -0.009 0.000 1.054 263 F HN 0.050 nan 8.300 nan 0.000 0.565 264 G N 0.551 109.434 108.800 0.139 0.000 2.168 264 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 264 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 264 G C 1.106 176.067 174.900 0.101 0.000 0.997 264 G CA 0.397 45.551 45.100 0.090 0.000 0.708 264 G HN 0.320 nan 8.290 nan 0.000 0.520 265 L N -0.440 120.860 121.223 0.129 0.000 2.478 265 L HA 0.265 4.605 4.340 0.000 0.000 0.223 265 L C 1.411 178.334 176.870 0.088 0.000 1.140 265 L CA 1.208 56.105 54.840 0.095 0.000 0.842 265 L CB -0.383 41.719 42.059 0.071 0.000 0.953 265 L HN 0.234 nan 8.230 nan 0.000 0.452 266 V N 0.000 119.967 119.914 0.089 0.000 2.409 266 V HA 0.000 4.120 4.120 0.000 0.000 0.244 266 V CA 0.000 62.359 62.300 0.098 0.000 1.235 266 V CB 0.000 31.873 31.823 0.083 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556