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 3q4s_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMTDQAFVTL TTNDAYAKGA LVLGSSLKQH RTTRRLVVLA TPQVSDSMRK DATA SEQUENCE VLETVFDEVI MVDVLDSGDS AHLTLMKRPE LGVTLTKLHC WSLTQYSKCV DATA SEQUENCE FMDADTLVLA NIDDLFDREE LSAAPDPGWP DCFNSGVFVY QPSVETYNQL DATA SEQUENCE LHLASEQGSF DGGDQGILNT FFSSWATTDI RKHLPFIYNL SSISXXXYLP DATA SEQUENCE AFKVFGASAK VVHFLGRVKP WNYTYDPKTK SVKSXXXXXX XXXPEFLILW DATA SEQUENCE WNIFTTNVLP LLQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.575 174.600 -0.042 0.000 1.055 0 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 0 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 1 M N 3.816 123.379 119.600 -0.062 0.000 2.986 1 M HA 0.412 4.931 4.480 0.064 0.000 0.241 1 M C 0.861 177.114 176.300 -0.078 0.000 1.191 1 M CA 0.100 55.342 55.300 -0.096 0.000 1.143 1 M CB 0.232 32.731 32.600 -0.169 0.000 1.242 1 M HN 0.499 nan 8.290 nan 0.000 0.543 2 T N -2.426 112.112 114.554 -0.026 0.000 2.977 2 T HA -0.086 4.303 4.350 0.064 0.000 0.271 2 T C 1.345 176.100 174.700 0.092 0.000 1.105 2 T CA 1.571 63.690 62.100 0.031 0.000 1.116 2 T CB -0.186 68.690 68.868 0.014 0.000 0.878 2 T HN 0.482 nan 8.240 nan 0.000 0.509 3 D N 0.998 121.415 120.400 0.029 0.000 2.323 3 D HA 0.087 4.765 4.640 0.064 0.000 0.209 3 D C 0.668 177.012 176.300 0.074 0.000 0.973 3 D CA 0.505 54.532 54.000 0.045 0.000 0.874 3 D CB 0.193 40.977 40.800 -0.027 0.000 0.930 3 D HN 0.570 nan 8.370 nan 0.000 0.521 4 Q N -0.594 119.152 119.800 -0.090 0.000 2.397 4 Q HA 0.738 5.116 4.340 0.064 0.000 0.275 4 Q C -1.426 174.286 176.000 -0.479 0.000 1.090 4 Q CA -1.023 54.568 55.803 -0.353 0.000 0.809 4 Q CB 2.712 30.992 28.738 -0.763 0.000 1.362 4 Q HN 0.037 nan 8.270 nan 0.000 0.431 5 A N 1.563 124.064 122.820 -0.532 0.000 2.549 5 A HA 0.762 5.120 4.320 0.064 0.000 0.297 5 A C -1.710 175.694 177.584 -0.300 0.000 1.061 5 A CA -0.590 51.154 52.037 -0.489 0.000 0.690 5 A CB 0.929 19.343 19.000 -0.977 0.000 1.287 5 A HN 0.586 nan 8.150 nan 0.000 0.402 6 F N 0.894 120.806 119.950 -0.064 0.000 2.394 6 F HA 0.548 5.117 4.527 0.070 0.000 0.340 6 F C 0.302 176.025 175.800 -0.128 0.000 1.105 6 F CA -0.120 57.841 58.000 -0.065 0.000 1.124 6 F CB 1.860 40.840 39.000 -0.034 0.000 1.145 6 F HN 0.261 nan 8.300 nan 0.000 0.505 7 V N 2.446 122.333 119.914 -0.045 0.000 2.588 7 V HA 0.579 4.737 4.120 0.064 0.000 0.304 7 V C -0.159 175.590 176.094 -0.573 0.000 1.042 7 V CA -0.491 61.712 62.300 -0.162 0.000 0.877 7 V CB 1.924 33.741 31.823 -0.010 0.000 0.996 7 V HN 0.889 nan 8.190 nan 0.000 0.425 8 T N 3.688 117.969 114.554 -0.454 0.000 2.742 8 T HA 0.852 5.240 4.350 0.064 0.000 0.282 8 T C -1.918 172.617 174.700 -0.274 0.000 1.025 8 T CA -0.462 61.273 62.100 -0.608 0.000 1.020 8 T CB 1.658 70.348 68.868 -0.297 0.000 1.317 8 T HN 0.554 nan 8.240 nan 0.000 0.538 9 L N 2.214 123.377 121.223 -0.101 0.000 2.464 9 L HA 0.763 5.142 4.340 0.064 0.000 0.266 9 L C -0.876 175.984 176.870 -0.016 0.000 0.965 9 L CA -0.117 54.738 54.840 0.024 0.000 0.833 9 L CB 2.119 44.315 42.059 0.228 0.000 1.296 9 L HN 0.789 nan 8.230 nan 0.000 0.405 10 T N -0.425 114.092 114.554 -0.062 0.000 2.847 10 T HA 0.444 4.832 4.350 0.064 0.000 0.291 10 T C 0.550 175.217 174.700 -0.056 0.000 0.998 10 T CA 0.166 62.237 62.100 -0.048 0.000 0.967 10 T CB 1.137 69.958 68.868 -0.080 0.000 0.954 10 T HN 0.762 nan 8.240 nan 0.000 0.441 11 T N -0.115 114.397 114.554 -0.070 0.000 3.040 11 T HA 0.253 4.642 4.350 0.064 0.000 0.250 11 T C 0.479 175.169 174.700 -0.016 0.000 1.058 11 T CA -0.039 62.026 62.100 -0.059 0.000 0.988 11 T CB -0.480 68.332 68.868 -0.092 0.000 0.993 11 T HN 0.819 nan 8.240 nan 0.000 0.519 12 N N -0.623 118.089 118.700 0.020 0.000 3.106 12 N HA 0.303 5.081 4.740 0.064 0.000 0.253 12 N C -0.737 174.780 175.510 0.012 0.000 1.506 12 N CA -0.707 52.365 53.050 0.036 0.000 0.876 12 N CB 0.326 38.859 38.487 0.077 0.000 1.452 12 N HN -0.278 nan 8.380 nan 0.000 0.542 13 D N -0.411 119.988 120.400 -0.002 0.000 2.219 13 D HA 0.050 4.729 4.640 0.064 0.000 0.205 13 D C 1.636 177.859 176.300 -0.128 0.000 0.970 13 D CA 1.566 55.542 54.000 -0.039 0.000 0.851 13 D CB -0.391 40.404 40.800 -0.007 0.000 0.943 13 D HN 0.638 nan 8.370 nan 0.000 0.488 14 A N 0.052 122.788 122.820 -0.140 0.000 1.841 14 A HA -0.199 4.160 4.320 0.064 0.000 0.214 14 A C 1.973 178.925 177.584 -1.053 0.000 1.195 14 A CA 1.043 52.836 52.037 -0.406 0.000 0.611 14 A CB -1.171 17.801 19.000 -0.047 0.000 0.835 14 A HN 0.234 nan 8.150 nan 0.000 0.443 15 Y N 0.115 120.027 120.300 -0.646 0.000 2.333 15 Y HA -0.103 4.487 4.550 0.067 0.000 0.290 15 Y C 2.798 178.372 175.900 -0.542 0.000 1.144 15 Y CA 0.849 58.535 58.100 -0.690 0.000 1.228 15 Y CB -0.296 38.047 38.460 -0.194 0.000 0.985 15 Y HN 0.356 nan 8.280 nan 0.000 0.542 16 A N 0.136 122.810 122.820 -0.244 0.000 1.972 16 A HA -0.202 4.157 4.320 0.064 0.000 0.219 16 A C 2.170 179.652 177.584 -0.170 0.000 1.169 16 A CA 1.597 53.542 52.037 -0.154 0.000 0.635 16 A CB -0.389 18.558 19.000 -0.087 0.000 0.810 16 A HN 0.401 nan 8.150 nan 0.000 0.446 17 K N -0.673 119.534 120.400 -0.322 0.000 2.097 17 K HA -0.069 4.290 4.320 0.064 0.000 0.205 17 K C 2.152 178.699 176.600 -0.089 0.000 1.050 17 K CA 0.928 57.107 56.287 -0.180 0.000 0.938 17 K CB -0.392 31.948 32.500 -0.267 0.000 0.718 17 K HN 0.457 nan 8.250 nan 0.000 0.442 18 G N 1.622 110.190 108.800 -0.386 0.000 2.480 18 G HA2 -0.298 3.701 3.960 0.064 0.000 0.216 18 G HA3 -0.298 3.701 3.960 0.064 0.000 0.216 18 G C 1.683 176.671 174.900 0.147 0.000 1.200 18 G CA 1.091 46.229 45.100 0.063 0.000 0.782 18 G HN 0.348 nan 8.290 nan 0.000 0.554 19 A N 0.515 123.367 122.820 0.054 0.000 1.917 19 A HA 0.001 4.359 4.320 0.064 0.000 0.219 19 A C 2.484 180.230 177.584 0.271 0.000 1.182 19 A CA 1.546 53.679 52.037 0.160 0.000 0.633 19 A CB -0.482 18.524 19.000 0.011 0.000 0.819 19 A HN 0.374 nan 8.150 nan 0.000 0.448 20 L N -0.760 120.561 121.223 0.163 0.000 2.046 20 L HA -0.179 4.200 4.340 0.064 0.000 0.208 20 L C 2.547 179.386 176.870 -0.052 0.000 1.077 20 L CA 1.184 56.086 54.840 0.102 0.000 0.747 20 L CB -0.537 41.569 42.059 0.078 0.000 0.896 20 L HN 0.269 nan 8.230 nan 0.000 0.432 21 V N -0.260 119.576 119.914 -0.130 0.000 2.307 21 V HA -0.276 3.882 4.120 0.064 0.000 0.245 21 V C 2.349 178.339 176.094 -0.173 0.000 1.045 21 V CA 1.575 63.677 62.300 -0.330 0.000 1.024 21 V CB -0.391 30.890 31.823 -0.903 0.000 0.651 21 V HN 0.320 nan 8.190 nan 0.000 0.449 22 L N 1.490 122.700 121.223 -0.021 0.000 1.990 22 L HA -0.102 4.276 4.340 0.064 0.000 0.213 22 L C 2.356 179.161 176.870 -0.108 0.000 1.072 22 L CA 2.699 57.538 54.840 -0.001 0.000 0.755 22 L CB -1.464 40.646 42.059 0.085 0.000 0.889 22 L HN 0.274 nan 8.230 nan 0.000 0.432 23 G N -1.503 107.215 108.800 -0.136 0.000 2.446 23 G HA2 -0.294 3.705 3.960 0.064 0.000 0.217 23 G HA3 -0.294 3.705 3.960 0.064 0.000 0.217 23 G C 1.562 176.250 174.900 -0.353 0.000 1.168 23 G CA 1.039 45.881 45.100 -0.430 0.000 0.771 23 G HN 0.518 nan 8.290 nan 0.000 0.551 24 S N 0.998 116.536 115.700 -0.270 0.000 2.370 24 S HA -0.201 4.308 4.470 0.064 0.000 0.226 24 S C 2.766 177.256 174.600 -0.183 0.000 1.033 24 S CA 1.898 59.965 58.200 -0.222 0.000 1.011 24 S CB -0.415 62.663 63.200 -0.204 0.000 0.852 24 S HN 0.702 nan 8.310 nan 0.000 0.457 25 S N 1.810 117.420 115.700 -0.149 0.000 2.402 25 S HA 0.033 4.541 4.470 0.064 0.000 0.229 25 S C 1.812 176.388 174.600 -0.041 0.000 1.021 25 S CA 0.736 58.900 58.200 -0.059 0.000 0.974 25 S CB -0.647 62.547 63.200 -0.011 0.000 0.800 25 S HN 0.409 nan 8.310 nan 0.000 0.484 26 L N 0.991 122.115 121.223 -0.166 0.000 2.093 26 L HA -0.018 4.361 4.340 0.064 0.000 0.208 26 L C 2.864 179.636 176.870 -0.163 0.000 1.085 26 L CA 1.335 56.035 54.840 -0.234 0.000 0.755 26 L CB -0.379 41.416 42.059 -0.440 0.000 0.904 26 L HN 0.286 nan 8.230 nan 0.000 0.435 27 K N -0.501 119.791 120.400 -0.181 0.000 2.057 27 K HA -0.162 4.197 4.320 0.064 0.000 0.206 27 K C 2.161 178.672 176.600 -0.147 0.000 1.050 27 K CA 1.009 57.203 56.287 -0.155 0.000 0.935 27 K CB -0.121 32.275 32.500 -0.175 0.000 0.715 27 K HN 0.343 nan 8.250 nan 0.000 0.439 28 Q N 0.116 119.805 119.800 -0.185 0.000 2.124 28 Q HA -0.140 4.238 4.340 0.064 0.000 0.202 28 Q C 1.409 177.177 176.000 -0.388 0.000 0.977 28 Q CA 1.230 56.862 55.803 -0.285 0.000 0.850 28 Q CB -0.082 28.441 28.738 -0.357 0.000 0.901 28 Q HN 0.533 nan 8.270 nan 0.000 0.429 29 H N 0.279 119.301 119.070 -0.081 0.000 2.538 29 H HA 0.220 4.811 4.556 0.058 0.000 0.286 29 H C -0.038 175.262 175.328 -0.046 0.000 1.035 29 H CA -0.046 55.967 56.048 -0.058 0.000 1.169 29 H CB 0.262 29.989 29.762 -0.059 0.000 1.417 29 H HN 0.186 nan 8.280 nan 0.000 0.567 30 R N 0.695 121.187 120.500 -0.012 0.000 3.267 30 R HA -0.130 4.248 4.340 0.064 0.000 0.254 30 R C 0.071 176.382 176.300 0.019 0.000 0.993 30 R CA 0.587 56.680 56.100 -0.012 0.000 0.670 30 R CB -2.306 27.988 30.300 -0.011 0.000 1.125 30 R HN 0.181 nan 8.270 nan 0.000 0.434 31 T N -0.179 114.385 114.554 0.016 0.000 2.940 31 T HA 0.088 4.477 4.350 0.064 0.000 0.309 31 T C 1.723 176.451 174.700 0.047 0.000 1.056 31 T CA 0.805 62.949 62.100 0.073 0.000 1.137 31 T CB 0.845 69.771 68.868 0.097 0.000 0.976 31 T HN 0.439 nan 8.240 nan 0.000 0.547 32 T N 2.317 116.900 114.554 0.049 0.000 3.107 32 T HA 0.302 4.691 4.350 0.064 0.000 0.249 32 T C 0.766 175.445 174.700 -0.035 0.000 1.096 32 T CA -0.290 61.808 62.100 -0.003 0.000 1.012 32 T CB 0.129 68.986 68.868 -0.020 0.000 0.977 32 T HN 0.374 nan 8.240 nan 0.000 0.527 33 R N 1.320 121.819 120.500 -0.003 0.000 2.549 33 R HA 0.586 4.965 4.340 0.064 0.000 0.267 33 R C 0.361 176.660 176.300 -0.001 0.000 1.045 33 R CA -0.822 55.231 56.100 -0.078 0.000 1.115 33 R CB 0.477 30.662 30.300 -0.192 0.000 1.121 33 R HN 0.153 nan 8.270 nan 0.000 0.543 34 R N 1.065 121.531 120.500 -0.056 0.000 2.641 34 R HA 0.263 4.641 4.340 0.064 0.000 0.269 34 R C -0.310 176.007 176.300 0.028 0.000 1.074 34 R CA -0.190 55.899 56.100 -0.018 0.000 1.133 34 R CB 0.150 30.439 30.300 -0.019 0.000 1.029 34 R HN 0.434 nan 8.270 nan 0.000 0.488 35 L N 2.063 123.318 121.223 0.053 0.000 2.325 35 L HA 0.450 4.828 4.340 0.064 0.000 0.281 35 L C -0.610 176.438 176.870 0.296 0.000 1.004 35 L CA -0.929 53.988 54.840 0.127 0.000 0.823 35 L CB 1.924 43.923 42.059 -0.101 0.000 1.236 35 L HN 0.177 nan 8.230 nan 0.000 0.415 36 V N 4.003 124.094 119.914 0.295 0.000 2.604 36 V HA 0.459 4.618 4.120 0.064 0.000 0.305 36 V C -0.470 175.610 176.094 -0.023 0.000 1.043 36 V CA -0.725 61.674 62.300 0.165 0.000 0.888 36 V CB 2.882 34.725 31.823 0.032 0.000 0.995 36 V HN 0.448 nan 8.190 nan 0.000 0.429 37 V N 6.677 126.415 119.914 -0.294 0.000 2.487 37 V HA 0.566 4.725 4.120 0.064 0.000 0.298 37 V C -0.484 175.473 176.094 -0.229 0.000 1.028 37 V CA -0.470 61.514 62.300 -0.526 0.000 0.860 37 V CB 1.681 32.805 31.823 -1.166 0.000 0.991 37 V HN 0.761 nan 8.190 nan 0.000 0.427 38 L N 6.930 128.076 121.223 -0.129 0.000 2.319 38 L HA 0.729 5.108 4.340 0.064 0.000 0.280 38 L C 0.461 177.277 176.870 -0.090 0.000 1.099 38 L CA 0.194 55.002 54.840 -0.055 0.000 0.828 38 L CB 1.177 43.256 42.059 0.033 0.000 1.150 38 L HN 0.785 nan 8.230 nan 0.000 0.442 39 A N 2.195 124.963 122.820 -0.086 0.000 2.374 39 A HA 0.799 5.158 4.320 0.064 0.000 0.317 39 A C -0.108 177.436 177.584 -0.066 0.000 1.094 39 A CA -0.511 51.477 52.037 -0.082 0.000 0.765 39 A CB 1.630 20.579 19.000 -0.085 0.000 1.268 39 A HN 0.660 nan 8.150 nan 0.000 0.438 40 T N -1.194 113.326 114.554 -0.057 0.000 2.936 40 T HA 0.599 4.987 4.350 0.064 0.000 0.282 40 T C -2.282 172.398 174.700 -0.034 0.000 1.003 40 T CA -1.822 60.249 62.100 -0.048 0.000 1.005 40 T CB 1.241 70.084 68.868 -0.042 0.000 1.097 40 T HN 0.219 nan 8.240 nan 0.000 0.532 41 P HA 0.000 nan 4.420 nan 0.000 0.230 41 P C 1.419 178.713 177.300 -0.009 0.000 1.158 41 P CA 0.555 63.645 63.100 -0.016 0.000 0.769 41 P CB 0.048 31.741 31.700 -0.012 0.000 0.807 42 Q N -0.758 119.036 119.800 -0.009 0.000 2.297 42 Q HA 0.018 4.397 4.340 0.064 0.000 0.204 42 Q C 0.548 176.548 176.000 -0.001 0.000 0.962 42 Q CA 0.505 56.307 55.803 -0.001 0.000 0.879 42 Q CB -0.534 28.206 28.738 0.003 0.000 0.947 42 Q HN 0.174 nan 8.270 nan 0.000 0.462 43 V N 3.140 123.047 119.914 -0.010 0.000 2.485 43 V HA -0.005 4.154 4.120 0.064 0.000 0.287 43 V C 0.774 176.863 176.094 -0.008 0.000 1.022 43 V CA -0.192 62.101 62.300 -0.013 0.000 1.067 43 V CB 0.529 32.335 31.823 -0.029 0.000 0.967 43 V HN 0.248 nan 8.190 nan 0.000 0.479 44 S N 3.264 118.963 115.700 -0.001 0.000 2.579 44 S HA 0.078 4.586 4.470 0.064 0.000 0.275 44 S C 0.845 175.445 174.600 0.001 0.000 1.345 44 S CA -0.545 57.656 58.200 0.003 0.000 1.031 44 S CB 0.799 64.005 63.200 0.010 0.000 0.892 44 S HN 0.701 nan 8.310 nan 0.000 0.529 45 D N 1.934 122.336 120.400 0.003 0.000 2.149 45 D HA -0.078 4.600 4.640 0.064 0.000 0.198 45 D C 1.916 178.219 176.300 0.005 0.000 0.990 45 D CA 1.493 55.495 54.000 0.002 0.000 0.839 45 D CB -0.426 40.376 40.800 0.003 0.000 0.948 45 D HN 0.595 nan 8.370 nan 0.000 0.460 46 S N 0.189 115.894 115.700 0.008 0.000 2.387 46 S HA -0.108 4.401 4.470 0.064 0.000 0.226 46 S C 1.776 176.383 174.600 0.012 0.000 1.026 46 S CA 0.584 58.791 58.200 0.010 0.000 0.972 46 S CB -0.026 63.182 63.200 0.014 0.000 0.814 46 S HN 0.142 nan 8.310 nan 0.000 0.477 47 M N 2.003 121.609 119.600 0.011 0.000 2.175 47 M HA 0.049 4.568 4.480 0.064 0.000 0.264 47 M C 1.750 178.053 176.300 0.006 0.000 1.063 47 M CA 1.357 56.663 55.300 0.010 0.000 1.119 47 M CB -0.419 32.182 32.600 0.003 0.000 1.377 47 M HN 0.059 nan 8.290 nan 0.000 0.415 48 R N -0.896 119.604 120.500 -0.000 0.000 2.105 48 R HA -0.141 4.237 4.340 0.064 0.000 0.239 48 R C 2.241 178.548 176.300 0.012 0.000 1.135 48 R CA 1.662 57.760 56.100 -0.002 0.000 0.967 48 R CB -0.466 29.830 30.300 -0.007 0.000 0.861 48 R HN 0.233 nan 8.270 nan 0.000 0.442 49 K N 0.047 120.455 120.400 0.012 0.000 2.148 49 K HA -0.034 4.325 4.320 0.064 0.000 0.204 49 K C 2.147 178.759 176.600 0.020 0.000 1.050 49 K CA 1.146 57.442 56.287 0.015 0.000 0.942 49 K CB -0.461 32.045 32.500 0.009 0.000 0.724 49 K HN 0.096 nan 8.250 nan 0.000 0.446 50 V N 1.205 121.132 119.914 0.021 0.000 2.358 50 V HA -0.156 4.003 4.120 0.064 0.000 0.246 50 V C 2.237 178.363 176.094 0.053 0.000 1.047 50 V CA 1.667 63.982 62.300 0.024 0.000 1.035 50 V CB -0.556 31.279 31.823 0.021 0.000 0.658 50 V HN 0.308 nan 8.190 nan 0.000 0.452 51 L N -0.171 121.094 121.223 0.072 0.000 2.079 51 L HA -0.240 4.139 4.340 0.064 0.000 0.210 51 L C 2.536 179.524 176.870 0.197 0.000 1.081 51 L CA 1.694 56.625 54.840 0.152 0.000 0.752 51 L CB -0.601 41.488 42.059 0.051 0.000 0.896 51 L HN 0.408 nan 8.230 nan 0.000 0.433 52 E N -0.692 119.570 120.200 0.102 0.000 2.265 52 E HA -0.194 4.195 4.350 0.064 0.000 0.196 52 E C 2.043 178.675 176.600 0.054 0.000 0.996 52 E CA 1.567 58.017 56.400 0.084 0.000 0.832 52 E CB -0.046 29.682 29.700 0.046 0.000 0.756 52 E HN 0.603 nan 8.360 nan 0.000 0.491 53 T N -2.481 112.093 114.554 0.033 0.000 3.055 53 T HA -0.002 4.386 4.350 0.064 0.000 0.265 53 T C 1.749 176.421 174.700 -0.046 0.000 1.111 53 T CA 0.509 62.603 62.100 -0.009 0.000 1.118 53 T CB 0.223 69.077 68.868 -0.023 0.000 0.909 53 T HN -0.048 nan 8.240 nan 0.000 0.501 54 V N -1.008 118.882 119.914 -0.041 0.000 2.911 54 V HA 0.396 4.554 4.120 0.064 0.000 0.237 54 V C 0.382 176.260 176.094 -0.360 0.000 1.156 54 V CA -0.097 62.071 62.300 -0.219 0.000 1.180 54 V CB -0.081 31.573 31.823 -0.281 0.000 0.932 54 V HN 0.370 nan 8.190 nan 0.000 0.483 55 F N 1.342 121.270 119.950 -0.036 0.000 2.384 55 F HA 0.312 4.878 4.527 0.065 0.000 0.338 55 F C 1.459 177.252 175.800 -0.012 0.000 1.103 55 F CA -0.424 57.561 58.000 -0.026 0.000 1.157 55 F CB 0.599 39.585 39.000 -0.023 0.000 1.167 55 F HN 0.023 nan 8.300 nan 0.000 0.529 56 D N 0.888 121.367 120.400 0.132 0.000 2.144 56 D HA -0.084 4.594 4.640 0.064 0.000 0.200 56 D C 0.152 176.528 176.300 0.125 0.000 0.978 56 D CA 1.418 55.477 54.000 0.097 0.000 0.833 56 D CB 0.237 41.084 40.800 0.078 0.000 0.961 56 D HN 0.482 nan 8.370 nan 0.000 0.470 57 E N 0.541 120.841 120.200 0.168 0.000 2.246 57 E HA 0.377 4.766 4.350 0.064 0.000 0.266 57 E C -0.815 175.843 176.600 0.098 0.000 0.880 57 E CA -0.628 55.849 56.400 0.129 0.000 0.762 57 E CB 3.095 32.882 29.700 0.146 0.000 1.180 57 E HN -0.230 nan 8.360 nan 0.000 0.416 58 V N 4.442 124.387 119.914 0.052 0.000 2.311 58 V HA 0.376 4.535 4.120 0.064 0.000 0.275 58 V C 0.117 176.207 176.094 -0.007 0.000 1.022 58 V CA -0.483 61.810 62.300 -0.012 0.000 0.830 58 V CB 0.510 32.328 31.823 -0.009 0.000 1.012 58 V HN 0.558 nan 8.190 nan 0.000 0.452 59 I N 5.783 126.344 120.570 -0.016 0.000 2.330 59 I HA 0.389 4.598 4.170 0.064 0.000 0.289 59 I C -0.091 176.014 176.117 -0.021 0.000 1.001 59 I CA -0.489 60.813 61.300 0.003 0.000 1.193 59 I CB 1.636 39.658 38.000 0.036 0.000 1.345 59 I HN 0.373 nan 8.210 nan 0.000 0.461 60 M N 6.567 126.155 119.600 -0.020 0.000 2.217 60 M HA 0.325 4.843 4.480 0.064 0.000 0.354 60 M C -0.410 175.859 176.300 -0.051 0.000 1.225 60 M CA -0.366 54.913 55.300 -0.035 0.000 1.137 60 M CB 0.950 33.535 32.600 -0.026 0.000 1.576 60 M HN 0.196 nan 8.290 nan 0.000 0.461 61 V N 2.808 122.667 119.914 -0.091 0.000 2.525 61 V HA 0.335 4.493 4.120 0.064 0.000 0.299 61 V C -0.898 175.109 176.094 -0.144 0.000 1.034 61 V CA -0.783 61.411 62.300 -0.176 0.000 0.863 61 V CB 2.131 33.757 31.823 -0.329 0.000 0.999 61 V HN 0.759 nan 8.190 nan 0.000 0.423 62 D N 3.362 123.701 120.400 -0.101 0.000 2.408 62 D HA 0.263 4.941 4.640 0.064 0.000 0.261 62 D C 0.815 177.118 176.300 0.005 0.000 1.190 62 D CA -0.333 53.640 54.000 -0.045 0.000 0.910 62 D CB 1.931 42.717 40.800 -0.024 0.000 1.097 62 D HN 0.352 nan 8.370 nan 0.000 0.522 63 V N 1.994 121.924 119.914 0.027 0.000 2.867 63 V HA -0.099 4.060 4.120 0.064 0.000 0.260 63 V C 1.843 178.083 176.094 0.242 0.000 1.099 63 V CA 1.014 63.399 62.300 0.141 0.000 1.122 63 V CB -0.826 31.077 31.823 0.133 0.000 0.708 63 V HN 0.501 nan 8.190 nan 0.000 0.490 64 L N -0.077 121.237 121.223 0.152 0.000 2.313 64 L HA 0.130 4.508 4.340 0.064 0.000 0.214 64 L C 1.384 178.268 176.870 0.024 0.000 1.119 64 L CA 0.714 55.663 54.840 0.180 0.000 0.809 64 L CB -0.428 41.685 42.059 0.090 0.000 0.933 64 L HN 0.360 nan 8.230 nan 0.000 0.449 65 D N 0.418 120.783 120.400 -0.059 0.000 2.425 65 D HA -0.046 4.632 4.640 0.064 0.000 0.247 65 D C 1.149 177.169 176.300 -0.466 0.000 1.147 65 D CA 0.239 54.129 54.000 -0.183 0.000 0.879 65 D CB 1.459 42.212 40.800 -0.078 0.000 1.179 65 D HN 0.091 nan 8.370 nan 0.000 0.456 66 S N 1.984 117.338 115.700 -0.576 0.000 2.515 66 S HA -0.032 4.477 4.470 0.064 0.000 0.231 66 S C 1.791 176.278 174.600 -0.189 0.000 0.987 66 S CA 0.504 58.339 58.200 -0.608 0.000 0.936 66 S CB 0.160 63.164 63.200 -0.326 0.000 0.766 66 S HN 0.535 nan 8.310 nan 0.000 0.528 67 G N 0.890 109.621 108.800 -0.115 0.000 2.572 67 G HA2 0.027 4.026 3.960 0.064 0.000 0.216 67 G HA3 0.027 4.026 3.960 0.064 0.000 0.216 67 G C 0.154 175.072 174.900 0.031 0.000 1.133 67 G CA -0.024 45.062 45.100 -0.024 0.000 0.791 67 G HN 0.589 nan 8.290 nan 0.000 0.538 68 D N 0.080 120.506 120.400 0.043 0.000 2.424 68 D HA 0.225 4.904 4.640 0.064 0.000 0.244 68 D C 2.013 178.433 176.300 0.200 0.000 1.134 68 D CA 0.496 54.588 54.000 0.152 0.000 0.881 68 D CB 1.082 41.997 40.800 0.191 0.000 1.191 68 D HN 0.083 nan 8.370 nan 0.000 0.445 69 S N 2.492 118.327 115.700 0.224 0.000 2.440 69 S HA -0.222 4.287 4.470 0.064 0.000 0.238 69 S C 1.651 176.358 174.600 0.178 0.000 1.010 69 S CA 0.751 59.072 58.200 0.203 0.000 0.972 69 S CB -0.164 63.194 63.200 0.263 0.000 0.774 69 S HN 0.507 nan 8.310 nan 0.000 0.501 70 A N 0.156 123.118 122.820 0.236 0.000 2.308 70 A HA 0.323 4.682 4.320 0.064 0.000 0.217 70 A C 1.616 179.290 177.584 0.150 0.000 1.216 70 A CA 0.407 52.539 52.037 0.158 0.000 0.864 70 A CB -0.702 18.458 19.000 0.266 0.000 0.902 70 A HN 0.624 nan 8.150 nan 0.000 0.499 71 H N 0.463 119.585 119.070 0.086 0.000 2.357 71 H HA 0.017 4.611 4.556 0.064 0.000 0.301 71 H C 1.584 176.930 175.328 0.030 0.000 1.082 71 H CA 1.994 58.078 56.048 0.058 0.000 1.342 71 H CB -0.126 29.670 29.762 0.055 0.000 1.389 71 H HN 0.386 nan 8.280 nan 0.000 0.511 72 L N -0.695 120.540 121.223 0.020 0.000 2.141 72 L HA -0.140 4.238 4.340 0.064 0.000 0.209 72 L C 2.368 179.188 176.870 -0.082 0.000 1.094 72 L CA 1.529 56.338 54.840 -0.052 0.000 0.763 72 L CB -0.481 41.585 42.059 0.011 0.000 0.908 72 L HN 0.342 nan 8.230 nan 0.000 0.437 73 T N 0.315 114.833 114.554 -0.060 0.000 2.746 73 T HA -0.191 4.198 4.350 0.064 0.000 0.267 73 T C 1.858 176.508 174.700 -0.084 0.000 1.039 73 T CA 1.234 63.291 62.100 -0.071 0.000 1.142 73 T CB -0.249 68.572 68.868 -0.078 0.000 0.866 73 T HN 0.136 nan 8.240 nan 0.000 0.444 74 L N 0.832 122.000 121.223 -0.093 0.000 2.079 74 L HA 0.020 4.398 4.340 0.064 0.000 0.210 74 L C 2.277 179.067 176.870 -0.134 0.000 1.081 74 L CA 1.701 56.481 54.840 -0.101 0.000 0.752 74 L CB -0.565 41.436 42.059 -0.097 0.000 0.896 74 L HN 0.256 nan 8.230 nan 0.000 0.433 75 M N -1.056 118.426 119.600 -0.197 0.000 2.279 75 M HA -0.188 4.330 4.480 0.064 0.000 0.264 75 M C 2.154 178.397 176.300 -0.094 0.000 1.062 75 M CA 1.590 56.795 55.300 -0.159 0.000 1.099 75 M CB -0.207 32.285 32.600 -0.181 0.000 1.394 75 M HN 0.153 nan 8.290 nan 0.000 0.426 76 K N 0.690 121.039 120.400 -0.085 0.000 2.116 76 K HA -0.002 4.356 4.320 0.064 0.000 0.203 76 K C 0.374 176.937 176.600 -0.062 0.000 1.052 76 K CA 1.078 57.326 56.287 -0.065 0.000 0.952 76 K CB 0.449 32.912 32.500 -0.061 0.000 0.729 76 K HN -0.015 nan 8.250 nan 0.000 0.446 77 R N 0.926 121.386 120.500 -0.067 0.000 2.564 77 R HA 0.227 4.606 4.340 0.064 0.000 0.282 77 R C -2.302 173.966 176.300 -0.053 0.000 1.573 77 R CA -1.723 54.341 56.100 -0.059 0.000 1.588 77 R CB 1.040 31.301 30.300 -0.066 0.000 1.154 77 R HN 0.182 nan 8.270 nan 0.000 0.606 78 P HA -0.122 nan 4.420 nan 0.000 0.230 78 P C 0.854 178.136 177.300 -0.030 0.000 1.158 78 P CA 0.869 63.944 63.100 -0.041 0.000 0.769 78 P CB 0.422 32.100 31.700 -0.037 0.000 0.807 79 E N 0.522 120.703 120.200 -0.032 0.000 2.481 79 E HA -0.043 4.345 4.350 0.064 0.000 0.195 79 E C 1.069 177.651 176.600 -0.031 0.000 1.047 79 E CA 0.402 56.785 56.400 -0.028 0.000 0.867 79 E CB -0.656 29.026 29.700 -0.029 0.000 0.858 79 E HN 0.336 nan 8.360 nan 0.000 0.513 80 L N 0.792 121.995 121.223 -0.034 0.000 3.017 80 L HA 0.353 4.731 4.340 0.064 0.000 0.255 80 L C 1.809 178.668 176.870 -0.018 0.000 1.247 80 L CA -0.018 54.800 54.840 -0.036 0.000 1.038 80 L CB 0.540 42.568 42.059 -0.051 0.000 1.380 80 L HN 0.119 nan 8.230 nan 0.000 0.548 81 G N 0.444 109.238 108.800 -0.010 0.000 2.476 81 G HA2 -0.216 3.782 3.960 0.064 0.000 0.218 81 G HA3 -0.216 3.782 3.960 0.064 0.000 0.218 81 G C 1.429 176.334 174.900 0.007 0.000 1.164 81 G CA 1.074 46.178 45.100 0.006 0.000 0.768 81 G HN 0.180 nan 8.290 nan 0.000 0.560 82 V N 0.721 120.629 119.914 -0.010 0.000 2.295 82 V HA -0.187 3.971 4.120 0.064 0.000 0.246 82 V C 3.136 179.230 176.094 -0.000 0.000 1.049 82 V CA 2.362 64.652 62.300 -0.017 0.000 1.024 82 V CB -1.006 30.792 31.823 -0.042 0.000 0.648 82 V HN 0.388 nan 8.190 nan 0.000 0.447 83 T N 0.598 115.147 114.554 -0.008 0.000 2.684 83 T HA -0.147 4.241 4.350 0.064 0.000 0.267 83 T C 1.863 176.582 174.700 0.032 0.000 1.036 83 T CA 1.695 63.788 62.100 -0.011 0.000 1.148 83 T CB -0.339 68.501 68.868 -0.046 0.000 0.863 83 T HN 0.324 nan 8.240 nan 0.000 0.436 84 L N 0.656 121.910 121.223 0.051 0.000 2.131 84 L HA -0.104 4.275 4.340 0.064 0.000 0.210 84 L C 2.855 179.908 176.870 0.305 0.000 1.092 84 L CA 1.076 55.995 54.840 0.131 0.000 0.759 84 L CB -1.068 41.053 42.059 0.105 0.000 0.903 84 L HN 0.286 nan 8.230 nan 0.000 0.435 85 T N -0.472 114.188 114.554 0.178 0.000 2.701 85 T HA -0.232 4.157 4.350 0.064 0.000 0.263 85 T C 1.915 176.720 174.700 0.175 0.000 1.040 85 T CA 1.534 63.697 62.100 0.105 0.000 1.147 85 T CB -0.118 68.742 68.868 -0.014 0.000 0.865 85 T HN 0.242 nan 8.240 nan 0.000 0.426 86 K N 0.953 121.422 120.400 0.114 0.000 2.074 86 K HA -0.057 4.302 4.320 0.064 0.000 0.209 86 K C 2.111 178.765 176.600 0.090 0.000 1.048 86 K CA 1.230 57.547 56.287 0.050 0.000 0.926 86 K CB -0.413 32.047 32.500 -0.065 0.000 0.713 86 K HN 0.286 nan 8.250 nan 0.000 0.444 87 L N 0.241 121.581 121.223 0.196 0.000 2.353 87 L HA -0.153 4.225 4.340 0.064 0.000 0.220 87 L C 1.769 178.920 176.870 0.468 0.000 1.133 87 L CA 0.845 55.882 54.840 0.328 0.000 0.798 87 L CB -0.568 41.615 42.059 0.207 0.000 0.922 87 L HN 0.306 nan 8.230 nan 0.000 0.445 88 H N -0.566 118.656 119.070 0.253 0.000 2.518 88 H HA -0.170 4.425 4.556 0.064 0.000 0.292 88 H C 2.421 177.766 175.328 0.028 0.000 1.068 88 H CA 1.388 57.448 56.048 0.020 0.000 1.275 88 H CB -0.443 29.330 29.762 0.018 0.000 1.375 88 H HN 0.617 nan 8.280 nan 0.000 0.563 89 C N -0.898 118.519 119.300 0.195 0.000 2.403 89 C HA -0.193 4.306 4.460 0.064 0.000 0.279 89 C C 2.371 177.418 174.990 0.096 0.000 1.269 89 C CA 0.203 59.288 59.018 0.111 0.000 1.774 89 C CB -1.258 26.443 27.740 -0.064 0.000 1.993 89 C HN 0.654 nan 8.230 nan 0.000 0.496 90 W N 1.727 123.058 121.300 0.050 0.000 2.699 90 W HA 0.051 4.751 4.660 0.066 0.000 0.249 90 W C 2.164 178.717 176.519 0.056 0.000 1.280 90 W CA 1.148 58.598 57.345 0.174 0.000 1.345 90 W CB -0.464 29.098 29.460 0.170 0.000 1.128 90 W HN 0.476 nan 8.180 nan 0.000 0.642 91 S N 0.411 116.112 115.700 0.002 0.000 2.562 91 S HA 0.044 4.552 4.470 0.064 0.000 0.221 91 S C 1.060 175.681 174.600 0.034 0.000 0.975 91 S CA 0.271 58.396 58.200 -0.126 0.000 0.918 91 S CB -0.258 62.733 63.200 -0.348 0.000 0.772 91 S HN 0.091 nan 8.310 nan 0.000 0.531 92 L N 3.341 124.646 121.223 0.137 0.000 2.533 92 L HA 0.103 4.482 4.340 0.064 0.000 0.239 92 L C 1.618 178.565 176.870 0.128 0.000 1.376 92 L CA -0.166 54.778 54.840 0.172 0.000 1.240 92 L CB -0.864 41.395 42.059 0.332 0.000 1.487 92 L HN 0.322 nan 8.230 nan 0.000 0.419 93 T N -3.670 110.915 114.554 0.053 0.000 3.098 93 T HA -0.169 4.220 4.350 0.064 0.000 0.266 93 T C 1.746 176.408 174.700 -0.063 0.000 1.145 93 T CA 0.464 62.582 62.100 0.030 0.000 1.092 93 T CB -0.067 68.826 68.868 0.041 0.000 0.908 93 T HN 0.589 nan 8.240 nan 0.000 0.526 94 Q N 0.322 120.007 119.800 -0.193 0.000 2.437 94 Q HA -0.077 4.301 4.340 0.064 0.000 0.210 94 Q C -0.465 175.242 176.000 -0.488 0.000 0.972 94 Q CA 0.802 56.382 55.803 -0.372 0.000 0.903 94 Q CB -0.565 27.868 28.738 -0.510 0.000 0.967 94 Q HN 0.649 nan 8.270 nan 0.000 0.486 95 Y N 0.964 121.249 120.300 -0.025 0.000 2.377 95 Y HA 0.237 4.827 4.550 0.066 0.000 0.339 95 Y C 1.357 177.218 175.900 -0.064 0.000 1.011 95 Y CA -0.569 57.495 58.100 -0.061 0.000 1.093 95 Y CB 2.054 40.462 38.460 -0.087 0.000 1.201 95 Y HN 0.068 nan 8.280 nan 0.000 0.455 96 S N 1.129 116.875 115.700 0.077 0.000 2.470 96 S HA 0.115 4.624 4.470 0.064 0.000 0.225 96 S C 0.334 174.932 174.600 -0.005 0.000 1.006 96 S CA 0.303 58.521 58.200 0.030 0.000 0.934 96 S CB 0.172 63.382 63.200 0.016 0.000 0.778 96 S HN 0.659 nan 8.310 nan 0.000 0.517 97 K N -0.640 119.735 120.400 -0.042 0.000 2.569 97 K HA 0.545 4.903 4.320 0.064 0.000 0.259 97 K C -2.094 174.408 176.600 -0.164 0.000 0.932 97 K CA -0.696 55.521 56.287 -0.116 0.000 0.833 97 K CB 1.697 34.205 32.500 0.013 0.000 1.340 97 K HN 0.269 nan 8.250 nan 0.000 0.429 98 C N 1.881 120.891 119.300 -0.484 0.000 2.994 98 C HA 0.618 5.116 4.460 0.064 0.000 0.304 98 C C -0.805 173.839 174.990 -0.577 0.000 1.273 98 C CA -0.832 57.887 59.018 -0.498 0.000 1.537 98 C CB 1.702 29.002 27.740 -0.734 0.000 2.001 98 C HN 0.523 nan 8.230 nan 0.000 0.471 99 V N 1.999 121.603 119.914 -0.518 0.000 2.357 99 V HA 0.336 4.494 4.120 0.064 0.000 0.284 99 V C -0.477 175.473 176.094 -0.241 0.000 1.018 99 V CA -0.186 61.831 62.300 -0.472 0.000 0.841 99 V CB 0.892 32.302 31.823 -0.687 0.000 0.991 99 V HN 0.713 nan 8.190 nan 0.000 0.437 100 F N 6.303 125.966 119.950 -0.477 0.000 2.412 100 F HA 0.661 5.228 4.527 0.066 0.000 0.348 100 F C 0.158 175.707 175.800 -0.419 0.000 1.102 100 F CA -0.187 57.480 58.000 -0.554 0.000 1.196 100 F CB 0.912 39.196 39.000 -1.192 0.000 1.144 100 F HN 0.355 nan 8.300 nan 0.000 0.541 101 M N 5.290 124.497 119.600 -0.654 0.000 2.213 101 M HA 0.213 4.731 4.480 0.064 0.000 0.286 101 M C -1.135 174.972 176.300 -0.323 0.000 1.008 101 M CA -0.968 54.159 55.300 -0.288 0.000 0.937 101 M CB 1.716 34.233 32.600 -0.139 0.000 1.600 101 M HN 0.416 nan 8.290 nan 0.000 0.450 102 D N 1.783 122.209 120.400 0.042 0.000 2.419 102 D HA 0.102 4.780 4.640 0.064 0.000 0.236 102 D C 0.842 177.250 176.300 0.179 0.000 1.165 102 D CA 0.314 54.436 54.000 0.204 0.000 0.882 102 D CB 1.131 42.107 40.800 0.293 0.000 1.201 102 D HN 0.772 nan 8.370 nan 0.000 0.443 103 A N 1.725 124.718 122.820 0.289 0.000 2.235 103 A HA -0.094 4.264 4.320 0.064 0.000 0.208 103 A C 0.714 178.598 177.584 0.500 0.000 1.172 103 A CA 0.513 52.744 52.037 0.323 0.000 0.786 103 A CB -0.151 19.039 19.000 0.315 0.000 0.804 103 A HN 0.494 nan 8.150 nan 0.000 0.479 104 D N -0.258 120.478 120.400 0.560 0.000 2.525 104 D HA 0.094 4.773 4.640 0.064 0.000 0.229 104 D C 0.469 177.120 176.300 0.585 0.000 1.202 104 D CA 0.400 54.763 54.000 0.606 0.000 0.828 104 D CB -0.812 40.286 40.800 0.496 0.000 1.008 104 D HN 0.272 nan 8.370 nan 0.000 0.493 105 T N -2.077 112.721 114.554 0.405 0.000 2.952 105 T HA 0.666 5.054 4.350 0.064 0.000 0.286 105 T C -0.523 174.349 174.700 0.286 0.000 1.024 105 T CA -1.043 61.207 62.100 0.251 0.000 1.029 105 T CB 2.089 70.976 68.868 0.031 0.000 1.094 105 T HN 0.066 nan 8.240 nan 0.000 0.515 106 L N 1.394 122.723 121.223 0.176 0.000 2.464 106 L HA 0.668 5.046 4.340 0.064 0.000 0.266 106 L C -1.249 175.630 176.870 0.016 0.000 0.965 106 L CA -0.739 54.201 54.840 0.167 0.000 0.833 106 L CB 2.179 44.454 42.059 0.361 0.000 1.296 106 L HN 0.690 nan 8.230 nan 0.000 0.405 107 V N 6.296 126.199 119.914 -0.018 0.000 2.465 107 V HA 0.309 4.468 4.120 0.064 0.000 0.279 107 V C 0.855 176.882 176.094 -0.111 0.000 1.045 107 V CA -0.216 62.027 62.300 -0.095 0.000 0.938 107 V CB 1.456 33.201 31.823 -0.130 0.000 0.986 107 V HN 0.815 nan 8.190 nan 0.000 0.467 108 L N 3.521 124.595 121.223 -0.248 0.000 2.701 108 L HA 0.628 5.006 4.340 0.064 0.000 0.238 108 L C 0.663 177.084 176.870 -0.749 0.000 1.106 108 L CA 0.448 55.110 54.840 -0.296 0.000 0.898 108 L CB 0.383 42.370 42.059 -0.120 0.000 1.188 108 L HN 0.746 nan 8.230 nan 0.000 0.508 109 A N -0.491 121.842 122.820 -0.811 0.000 2.610 109 A HA 0.327 4.686 4.320 0.064 0.000 0.291 109 A C -1.062 176.305 177.584 -0.362 0.000 1.086 109 A CA -0.598 51.032 52.037 -0.678 0.000 0.677 109 A CB 0.862 19.686 19.000 -0.295 0.000 1.278 109 A HN 0.003 nan 8.150 nan 0.000 0.414 110 N N 0.666 119.305 118.700 -0.101 0.000 2.411 110 N HA 0.117 4.895 4.740 0.064 0.000 0.261 110 N C 0.273 175.823 175.510 0.066 0.000 1.248 110 N CA 0.721 53.791 53.050 0.035 0.000 0.885 110 N CB 0.211 38.751 38.487 0.088 0.000 1.062 110 N HN 0.756 nan 8.380 nan 0.000 0.471 111 I N -0.162 120.495 120.570 0.146 0.000 3.658 111 I HA 0.277 4.485 4.170 0.064 0.000 0.328 111 I C -0.042 176.280 176.117 0.342 0.000 1.567 111 I CA -0.574 60.893 61.300 0.277 0.000 1.078 111 I CB 0.411 38.596 38.000 0.307 0.000 1.267 111 I HN 0.105 nan 8.210 nan 0.000 0.495 112 D N 2.731 123.333 120.400 0.337 0.000 2.263 112 D HA -0.190 4.489 4.640 0.064 0.000 0.208 112 D C 1.710 178.184 176.300 0.290 0.000 0.971 112 D CA 1.640 55.880 54.000 0.400 0.000 0.867 112 D CB -0.003 40.966 40.800 0.282 0.000 0.929 112 D HN 0.666 nan 8.370 nan 0.000 0.492 113 D N 0.374 120.884 120.400 0.184 0.000 2.378 113 D HA -0.147 4.531 4.640 0.064 0.000 0.222 113 D C 1.942 178.226 176.300 -0.026 0.000 0.980 113 D CA 0.177 54.239 54.000 0.102 0.000 0.907 113 D CB -0.700 40.165 40.800 0.108 0.000 0.899 113 D HN 0.264 nan 8.370 nan 0.000 0.527 114 L N -0.936 120.212 121.223 -0.125 0.000 2.265 114 L HA -0.094 4.285 4.340 0.064 0.000 0.215 114 L C 1.721 178.321 176.870 -0.450 0.000 1.117 114 L CA 0.692 55.305 54.840 -0.377 0.000 0.782 114 L CB -0.491 41.272 42.059 -0.493 0.000 0.914 114 L HN -0.063 nan 8.230 nan 0.000 0.441 115 F N -0.113 119.755 119.950 -0.137 0.000 2.604 115 F HA -0.116 4.448 4.527 0.063 0.000 0.298 115 F C 1.883 177.624 175.800 -0.097 0.000 1.131 115 F CA 0.548 58.460 58.000 -0.146 0.000 1.457 115 F CB -0.422 38.483 39.000 -0.159 0.000 1.095 115 F HN 0.097 nan 8.300 nan 0.000 0.574 116 D N -0.299 120.119 120.400 0.030 0.000 2.310 116 D HA -0.061 4.617 4.640 0.064 0.000 0.212 116 D C 1.250 177.531 176.300 -0.031 0.000 0.965 116 D CA 0.683 54.686 54.000 0.005 0.000 0.879 116 D CB 0.020 40.820 40.800 -0.001 0.000 0.921 116 D HN 0.069 nan 8.370 nan 0.000 0.510 117 R N 0.893 121.342 120.500 -0.086 0.000 2.546 117 R HA 0.418 4.796 4.340 0.064 0.000 0.266 117 R C 0.516 176.783 176.300 -0.056 0.000 1.086 117 R CA -0.242 55.809 56.100 -0.083 0.000 1.160 117 R CB 0.676 30.894 30.300 -0.136 0.000 1.138 117 R HN 0.144 nan 8.270 nan 0.000 0.567 118 E N 0.445 120.629 120.200 -0.027 0.000 2.263 118 E HA 0.194 4.582 4.350 0.064 0.000 0.264 118 E C -0.773 175.829 176.600 0.004 0.000 0.923 118 E CA -0.839 55.562 56.400 0.001 0.000 0.802 118 E CB 1.715 31.434 29.700 0.031 0.000 1.228 118 E HN 0.402 nan 8.360 nan 0.000 0.417 119 E N 1.934 122.156 120.200 0.037 0.000 2.465 119 E HA -0.033 4.356 4.350 0.064 0.000 0.260 119 E C -0.899 175.714 176.600 0.021 0.000 0.980 119 E CA -0.252 56.175 56.400 0.045 0.000 0.927 119 E CB 0.529 30.338 29.700 0.182 0.000 0.934 119 E HN 0.215 nan 8.360 nan 0.000 0.459 120 L N 4.567 125.718 121.223 -0.119 0.000 2.280 120 L HA 0.327 4.706 4.340 0.064 0.000 0.287 120 L C -1.084 175.667 176.870 -0.197 0.000 1.023 120 L CA -0.105 54.525 54.840 -0.350 0.000 0.819 120 L CB 1.043 42.488 42.059 -1.024 0.000 1.212 120 L HN 0.427 nan 8.230 nan 0.000 0.420 121 S N 4.202 119.825 115.700 -0.130 0.000 2.451 121 S HA 0.932 5.441 4.470 0.064 0.000 0.301 121 S C -0.194 174.339 174.600 -0.112 0.000 1.116 121 S CA -0.435 57.734 58.200 -0.053 0.000 1.093 121 S CB 1.634 64.808 63.200 -0.044 0.000 1.017 121 S HN 0.893 nan 8.310 nan 0.000 0.482 122 A N 1.840 124.623 122.820 -0.062 0.000 2.608 122 A HA 0.835 5.193 4.320 0.064 0.000 0.292 122 A C -0.804 176.838 177.584 0.097 0.000 1.066 122 A CA -0.670 51.300 52.037 -0.112 0.000 0.676 122 A CB 0.569 19.258 19.000 -0.518 0.000 1.277 122 A HN 1.002 nan 8.150 nan 0.000 0.413 123 A N 1.203 124.109 122.820 0.143 0.000 2.322 123 A HA 0.765 5.123 4.320 0.064 0.000 0.269 123 A C -2.583 175.167 177.584 0.277 0.000 1.094 123 A CA -1.500 50.714 52.037 0.295 0.000 0.807 123 A CB -0.441 18.745 19.000 0.309 0.000 1.047 123 A HN 0.491 nan 8.150 nan 0.000 0.487 124 P HA 0.118 nan 4.420 nan 0.000 0.268 124 P C -0.809 176.671 177.300 0.300 0.000 1.204 124 P CA 0.068 63.412 63.100 0.405 0.000 0.768 124 P CB 0.394 32.350 31.700 0.427 0.000 0.842 125 D N 3.860 124.384 120.400 0.206 0.000 2.351 125 D HA 0.191 4.870 4.640 0.064 0.000 0.251 125 D C -2.107 174.305 176.300 0.187 0.000 1.137 125 D CA -2.029 52.100 54.000 0.215 0.000 0.879 125 D CB 0.026 40.923 40.800 0.161 0.000 1.181 125 D HN 0.184 nan 8.370 nan 0.000 0.448 126 P HA 0.219 nan 4.420 nan 0.000 0.271 126 P C 0.798 178.168 177.300 0.116 0.000 1.218 126 P CA 0.052 63.206 63.100 0.090 0.000 0.780 126 P CB 1.190 32.962 31.700 0.120 0.000 0.901 127 G N 1.161 110.007 108.800 0.075 0.000 3.079 127 G HA2 -0.202 3.796 3.960 0.064 0.000 0.214 127 G HA3 -0.202 3.796 3.960 0.064 0.000 0.214 127 G C -0.615 174.390 174.900 0.175 0.000 1.335 127 G CA -0.147 45.023 45.100 0.116 0.000 0.822 127 G HN 0.578 nan 8.290 nan 0.000 0.545 128 W N 3.497 124.833 121.300 0.060 0.000 2.433 128 W HA 0.542 5.240 4.660 0.063 0.000 0.288 128 W C -2.136 174.442 176.519 0.098 0.000 0.986 128 W CA -1.340 56.045 57.345 0.066 0.000 1.680 128 W CB 1.505 31.002 29.460 0.061 0.000 1.615 128 W HN 0.203 nan 8.180 nan 0.000 0.416 129 P HA -0.030 nan 4.420 nan 0.000 0.245 129 P C 0.586 178.068 177.300 0.303 0.000 1.212 129 P CA 0.944 64.125 63.100 0.136 0.000 0.774 129 P CB 0.432 32.151 31.700 0.032 0.000 0.999 130 D N -0.922 119.643 120.400 0.275 0.000 2.340 130 D HA 0.026 4.704 4.640 0.064 0.000 0.220 130 D C 0.205 176.886 176.300 0.634 0.000 1.039 130 D CA 0.299 54.586 54.000 0.478 0.000 0.866 130 D CB -0.255 40.749 40.800 0.340 0.000 0.913 130 D HN 0.143 nan 8.370 nan 0.000 0.523 131 C N 1.096 120.694 119.300 0.496 0.000 2.376 131 C HA 0.508 5.006 4.460 0.064 0.000 0.335 131 C C 0.259 175.136 174.990 -0.189 0.000 1.229 131 C CA -1.276 57.825 59.018 0.138 0.000 1.867 131 C CB -0.234 27.572 27.740 0.110 0.000 2.319 131 C HN 0.228 nan 8.230 nan 0.000 0.515 132 F N 1.455 120.963 119.950 -0.736 0.000 2.382 132 F HA 0.360 4.925 4.527 0.063 0.000 0.331 132 F C 0.405 176.011 175.800 -0.324 0.000 1.121 132 F CA -0.680 56.750 58.000 -0.951 0.000 1.183 132 F CB 0.340 38.423 39.000 -1.528 0.000 1.207 132 F HN 0.553 nan 8.300 nan 0.000 0.555 133 N N 1.113 119.859 118.700 0.077 0.000 2.488 133 N HA 0.015 4.794 4.740 0.064 0.000 0.274 133 N C 0.483 176.159 175.510 0.277 0.000 1.111 133 N CA 0.321 53.471 53.050 0.167 0.000 0.974 133 N CB 1.344 39.980 38.487 0.247 0.000 1.089 133 N HN 0.867 nan 8.380 nan 0.000 0.465 134 S N 1.571 117.417 115.700 0.243 0.000 2.605 134 S HA 0.090 4.599 4.470 0.064 0.000 0.217 134 S C 1.573 176.427 174.600 0.425 0.000 0.958 134 S CA 0.015 58.417 58.200 0.336 0.000 0.919 134 S CB 0.112 63.404 63.200 0.154 0.000 0.780 134 S HN 0.621 nan 8.310 nan 0.000 0.507 135 G N 0.870 109.828 108.800 0.264 0.000 2.484 135 G HA2 0.218 4.216 3.960 0.064 0.000 0.218 135 G HA3 0.218 4.216 3.960 0.064 0.000 0.218 135 G C 0.207 175.143 174.900 0.060 0.000 1.130 135 G CA 0.597 45.727 45.100 0.051 0.000 0.784 135 G HN 0.512 nan 8.290 nan 0.000 0.543 136 V N 0.567 120.573 119.914 0.152 0.000 2.655 136 V HA 0.611 4.770 4.120 0.064 0.000 0.301 136 V C -1.209 174.987 176.094 0.170 0.000 1.082 136 V CA -0.869 61.474 62.300 0.071 0.000 0.899 136 V CB 1.216 33.050 31.823 0.017 0.000 1.014 136 V HN 0.347 nan 8.190 nan 0.000 0.429 137 F N 2.945 122.912 119.950 0.029 0.000 2.665 137 F HA 0.877 5.443 4.527 0.065 0.000 0.308 137 F C -1.191 174.575 175.800 -0.057 0.000 1.112 137 F CA -1.293 56.665 58.000 -0.070 0.000 0.972 137 F CB 1.460 40.383 39.000 -0.128 0.000 1.295 137 F HN 0.137 nan 8.300 nan 0.000 0.440 138 V N 3.531 123.469 119.914 0.040 0.000 2.407 138 V HA 0.554 4.713 4.120 0.064 0.000 0.278 138 V C -0.785 175.363 176.094 0.090 0.000 1.037 138 V CA -0.526 61.712 62.300 -0.103 0.000 0.900 138 V CB 0.647 32.338 31.823 -0.220 0.000 0.983 138 V HN 0.886 nan 8.190 nan 0.000 0.459 139 Y N 1.977 122.218 120.300 -0.099 0.000 2.644 139 Y HA 0.723 5.311 4.550 0.063 0.000 0.338 139 Y C -0.674 175.196 175.900 -0.050 0.000 1.119 139 Y CA -1.515 56.559 58.100 -0.043 0.000 1.060 139 Y CB 1.849 40.191 38.460 -0.197 0.000 1.294 139 Y HN 0.527 nan 8.280 nan 0.000 0.472 140 Q N 3.082 122.953 119.800 0.118 0.000 2.341 140 Q HA 0.532 4.910 4.340 0.064 0.000 0.268 140 Q C -2.904 173.265 176.000 0.283 0.000 1.013 140 Q CA -2.360 53.485 55.803 0.070 0.000 0.798 140 Q CB 1.934 30.779 28.738 0.178 0.000 1.253 140 Q HN 0.459 nan 8.270 nan 0.000 0.457 141 P HA -0.002 nan 4.420 nan 0.000 0.265 141 P C -1.273 176.250 177.300 0.372 0.000 1.193 141 P CA 0.265 63.562 63.100 0.329 0.000 0.765 141 P CB 0.969 32.790 31.700 0.201 0.000 0.823 142 S N 1.906 117.892 115.700 0.477 0.000 2.570 142 S HA 0.177 4.685 4.470 0.064 0.000 0.286 142 S C 0.603 175.385 174.600 0.303 0.000 1.143 142 S CA -0.715 57.690 58.200 0.341 0.000 0.921 142 S CB 0.537 63.947 63.200 0.351 0.000 1.108 142 S HN 0.002 nan 8.310 nan 0.000 0.456 143 V N 3.879 123.915 119.914 0.203 0.000 2.427 143 V HA -0.046 4.112 4.120 0.064 0.000 0.248 143 V C 2.588 178.789 176.094 0.179 0.000 1.051 143 V CA 2.428 64.845 62.300 0.194 0.000 1.048 143 V CB -0.699 31.201 31.823 0.129 0.000 0.666 143 V HN 0.944 nan 8.190 nan 0.000 0.456 144 E N 0.894 121.172 120.200 0.130 0.000 2.031 144 E HA -0.203 4.185 4.350 0.064 0.000 0.193 144 E C 2.177 178.801 176.600 0.041 0.000 0.994 144 E CA 2.391 58.840 56.400 0.080 0.000 0.800 144 E CB -0.696 29.054 29.700 0.084 0.000 0.752 144 E HN 0.545 nan 8.360 nan 0.000 0.447 145 T N 0.012 114.600 114.554 0.056 0.000 2.708 145 T HA -0.182 4.207 4.350 0.064 0.000 0.266 145 T C 1.493 175.979 174.700 -0.357 0.000 1.037 145 T CA 1.480 63.498 62.100 -0.137 0.000 1.146 145 T CB -0.743 68.058 68.868 -0.111 0.000 0.865 145 T HN 0.321 nan 8.240 nan 0.000 0.435 146 Y N 2.996 123.142 120.300 -0.258 0.000 2.097 146 Y HA -0.224 4.365 4.550 0.064 0.000 0.282 146 Y C 2.215 177.982 175.900 -0.221 0.000 1.152 146 Y CA 1.423 59.388 58.100 -0.224 0.000 1.136 146 Y CB -0.639 37.812 38.460 -0.015 0.000 0.975 146 Y HN 0.115 nan 8.280 nan 0.000 0.498 147 N N 0.016 118.591 118.700 -0.208 0.000 2.166 147 N HA -0.169 4.609 4.740 0.064 0.000 0.186 147 N C 1.722 177.092 175.510 -0.233 0.000 1.019 147 N CA 1.411 54.304 53.050 -0.262 0.000 0.856 147 N CB -0.380 38.053 38.487 -0.089 0.000 0.993 147 N HN 0.501 nan 8.380 nan 0.000 0.426 148 Q N 0.643 120.326 119.800 -0.195 0.000 2.079 148 Q HA 0.012 4.391 4.340 0.064 0.000 0.200 148 Q C 2.369 178.223 176.000 -0.244 0.000 0.974 148 Q CA 0.624 56.370 55.803 -0.096 0.000 0.840 148 Q CB -0.412 28.362 28.738 0.060 0.000 0.898 148 Q HN 0.431 nan 8.270 nan 0.000 0.430 149 L N 0.149 121.008 121.223 -0.606 0.000 2.046 149 L HA -0.185 4.193 4.340 0.064 0.000 0.208 149 L C 2.407 179.024 176.870 -0.422 0.000 1.077 149 L CA 0.834 55.264 54.840 -0.683 0.000 0.747 149 L CB -0.433 41.110 42.059 -0.859 0.000 0.896 149 L HN 0.181 nan 8.230 nan 0.000 0.432 150 L N -1.299 119.657 121.223 -0.444 0.000 2.056 150 L HA -0.247 4.132 4.340 0.064 0.000 0.207 150 L C 2.676 179.441 176.870 -0.176 0.000 1.078 150 L CA 1.087 55.722 54.840 -0.342 0.000 0.749 150 L CB -0.751 41.050 42.059 -0.429 0.000 0.901 150 L HN 0.305 nan 8.230 nan 0.000 0.433 151 H N 0.353 119.293 119.070 -0.218 0.000 2.319 151 H HA -0.247 4.347 4.556 0.064 0.000 0.297 151 H C 1.949 177.210 175.328 -0.111 0.000 1.097 151 H CA 2.087 58.053 56.048 -0.137 0.000 1.285 151 H CB -0.167 29.532 29.762 -0.105 0.000 1.368 151 H HN 0.120 nan 8.280 nan 0.000 0.495 152 L N 0.352 121.448 121.223 -0.212 0.000 2.046 152 L HA -0.034 4.345 4.340 0.064 0.000 0.208 152 L C 2.487 179.232 176.870 -0.207 0.000 1.077 152 L CA 2.101 56.808 54.840 -0.221 0.000 0.747 152 L CB -1.422 40.585 42.059 -0.087 0.000 0.896 152 L HN 0.386 nan 8.230 nan 0.000 0.432 153 A N -1.589 121.117 122.820 -0.191 0.000 1.902 153 A HA -0.230 4.129 4.320 0.064 0.000 0.217 153 A C 2.525 180.021 177.584 -0.146 0.000 1.181 153 A CA 1.956 53.897 52.037 -0.159 0.000 0.623 153 A CB -1.183 17.723 19.000 -0.157 0.000 0.818 153 A HN 0.551 nan 8.150 nan 0.000 0.443 154 S N -0.721 114.884 115.700 -0.158 0.000 2.353 154 S HA -0.194 4.315 4.470 0.064 0.000 0.222 154 S C 1.992 176.502 174.600 -0.150 0.000 1.035 154 S CA 1.716 59.837 58.200 -0.133 0.000 1.025 154 S CB -0.361 62.780 63.200 -0.099 0.000 0.902 154 S HN 0.553 nan 8.310 nan 0.000 0.440 155 E N 0.534 120.593 120.200 -0.235 0.000 2.106 155 E HA -0.034 4.355 4.350 0.064 0.000 0.192 155 E C 1.955 178.470 176.600 -0.141 0.000 0.984 155 E CA 1.100 57.371 56.400 -0.214 0.000 0.806 155 E CB -0.164 29.337 29.700 -0.331 0.000 0.750 155 E HN 0.714 nan 8.360 nan 0.000 0.458 156 Q N -1.325 118.396 119.800 -0.132 0.000 2.179 156 Q HA 0.277 4.655 4.340 0.064 0.000 0.244 156 Q C 0.795 176.753 176.000 -0.070 0.000 0.808 156 Q CA 0.272 56.023 55.803 -0.087 0.000 0.955 156 Q CB 1.830 30.523 28.738 -0.075 0.000 1.141 156 Q HN 0.197 nan 8.270 nan 0.000 0.485 157 G N 1.890 110.638 108.800 -0.088 0.000 2.562 157 G HA2 -0.283 3.715 3.960 0.064 0.000 0.250 157 G HA3 -0.283 3.715 3.960 0.064 0.000 0.250 157 G C -0.372 174.474 174.900 -0.090 0.000 1.269 157 G CA -0.005 45.046 45.100 -0.082 0.000 0.919 157 G HN 0.230 nan 8.290 nan 0.000 0.574 158 S N -0.526 115.116 115.700 -0.097 0.000 2.519 158 S HA 0.593 5.102 4.470 0.064 0.000 0.309 158 S C 0.963 175.487 174.600 -0.128 0.000 1.100 158 S CA 0.483 58.588 58.200 -0.158 0.000 1.059 158 S CB 0.849 63.923 63.200 -0.210 0.000 1.008 158 S HN 1.665 nan 8.310 nan 0.000 0.478 159 F N 3.778 123.670 119.950 -0.097 0.000 2.333 159 F HA 0.071 4.636 4.527 0.064 0.000 0.300 159 F C 1.372 177.114 175.800 -0.097 0.000 1.083 159 F CA 1.404 59.342 58.000 -0.103 0.000 1.395 159 F CB -0.261 38.664 39.000 -0.125 0.000 1.056 159 F HN 0.575 nan 8.300 nan 0.000 0.529 160 D N -1.214 118.940 120.400 -0.410 0.000 2.433 160 D HA 0.222 4.901 4.640 0.064 0.000 0.211 160 D C 1.871 178.081 176.300 -0.151 0.000 1.114 160 D CA 0.475 54.339 54.000 -0.226 0.000 0.837 160 D CB 0.031 40.634 40.800 -0.328 0.000 0.984 160 D HN 0.442 nan 8.370 nan 0.000 0.505 161 G N -0.487 108.226 108.800 -0.146 0.000 2.234 161 G HA2 -0.184 3.814 3.960 0.064 0.000 0.260 161 G HA3 -0.184 3.814 3.960 0.064 0.000 0.260 161 G C 0.655 175.495 174.900 -0.100 0.000 0.987 161 G CA 0.300 45.342 45.100 -0.096 0.000 0.625 161 G HN 0.857 nan 8.290 nan 0.000 0.532 162 G N -0.430 108.289 108.800 -0.136 0.000 3.119 162 G HA2 0.564 4.563 3.960 0.064 0.000 0.206 162 G HA3 0.564 4.563 3.960 0.064 0.000 0.206 162 G C 0.655 175.467 174.900 -0.147 0.000 1.313 162 G CA 0.809 45.843 45.100 -0.109 0.000 1.010 162 G HN 0.383 nan 8.290 nan 0.000 0.578 163 D N -1.090 119.243 120.400 -0.111 0.000 2.249 163 D HA -0.130 4.549 4.640 0.064 0.000 0.205 163 D C 1.855 178.050 176.300 -0.175 0.000 0.962 163 D CA 0.687 54.616 54.000 -0.119 0.000 0.860 163 D CB 0.016 40.777 40.800 -0.064 0.000 0.955 163 D HN 0.480 nan 8.370 nan 0.000 0.505 164 Q N 1.149 120.831 119.800 -0.197 0.000 2.084 164 Q HA -0.091 4.288 4.340 0.064 0.000 0.202 164 Q C 2.278 178.003 176.000 -0.458 0.000 0.978 164 Q CA 2.023 57.664 55.803 -0.270 0.000 0.844 164 Q CB -0.381 28.236 28.738 -0.202 0.000 0.898 164 Q HN 0.356 nan 8.270 nan 0.000 0.426 165 G N 1.421 109.807 108.800 -0.690 0.000 2.459 165 G HA2 -0.314 3.685 3.960 0.064 0.000 0.217 165 G HA3 -0.314 3.685 3.960 0.064 0.000 0.217 165 G C 1.395 175.996 174.900 -0.499 0.000 1.183 165 G CA 0.926 45.287 45.100 -1.230 0.000 0.776 165 G HN 0.503 nan 8.290 nan 0.000 0.552 166 I N 0.156 120.527 120.570 -0.332 0.000 2.226 166 I HA -0.094 4.114 4.170 0.064 0.000 0.245 166 I C 2.607 178.669 176.117 -0.091 0.000 1.100 166 I CA 0.967 62.166 61.300 -0.168 0.000 1.374 166 I CB -0.012 37.883 38.000 -0.175 0.000 1.057 166 I HN 0.156 nan 8.210 nan 0.000 0.413 167 L N 0.576 121.739 121.223 -0.099 0.000 2.056 167 L HA -0.201 4.178 4.340 0.064 0.000 0.207 167 L C 2.317 179.300 176.870 0.188 0.000 1.078 167 L CA 1.226 56.125 54.840 0.098 0.000 0.749 167 L CB -0.930 41.194 42.059 0.108 0.000 0.901 167 L HN 0.344 nan 8.230 nan 0.000 0.433 168 N N -0.548 118.032 118.700 -0.201 0.000 2.188 168 N HA -0.134 4.645 4.740 0.064 0.000 0.184 168 N C 1.758 177.322 175.510 0.091 0.000 1.018 168 N CA 1.848 54.769 53.050 -0.216 0.000 0.858 168 N CB -0.076 38.219 38.487 -0.320 0.000 0.989 168 N HN 0.320 nan 8.380 nan 0.000 0.426 169 T N 0.812 115.428 114.554 0.104 0.000 2.777 169 T HA -0.098 4.290 4.350 0.064 0.000 0.266 169 T C 1.655 176.384 174.700 0.048 0.000 1.040 169 T CA 0.721 62.879 62.100 0.096 0.000 1.141 169 T CB -0.400 68.526 68.868 0.095 0.000 0.868 169 T HN 0.185 nan 8.240 nan 0.000 0.444 170 F N 1.113 120.984 119.950 -0.130 0.000 2.051 170 F HA 0.054 4.619 4.527 0.064 0.000 0.296 170 F C 0.573 176.189 175.800 -0.306 0.000 1.122 170 F CA 1.096 58.904 58.000 -0.319 0.000 1.201 170 F CB -0.134 38.516 39.000 -0.583 0.000 0.978 170 F HN 0.055 nan 8.300 nan 0.000 0.472 171 F N 1.089 121.207 119.950 0.279 0.000 2.660 171 F HA 0.165 4.731 4.527 0.065 0.000 0.342 171 F C 1.692 177.674 175.800 0.303 0.000 1.195 171 F CA -0.078 58.089 58.000 0.279 0.000 1.300 171 F CB -0.703 38.550 39.000 0.422 0.000 1.616 171 F HN -0.026 nan 8.300 nan 0.000 0.592 172 S N -1.654 114.187 115.700 0.234 0.000 2.561 172 S HA -0.123 4.386 4.470 0.064 0.000 0.225 172 S C 1.910 176.662 174.600 0.254 0.000 0.977 172 S CA 0.722 59.052 58.200 0.216 0.000 0.926 172 S CB -0.447 62.802 63.200 0.082 0.000 0.769 172 S HN 0.442 nan 8.310 nan 0.000 0.533 173 S N -0.703 115.156 115.700 0.265 0.000 2.593 173 S HA 0.039 4.548 4.470 0.064 0.000 0.217 173 S C 1.186 175.975 174.600 0.315 0.000 0.966 173 S CA -0.120 58.217 58.200 0.230 0.000 0.914 173 S CB -0.884 62.413 63.200 0.162 0.000 0.776 173 S HN 0.746 nan 8.310 nan 0.000 0.523 174 W N 2.803 124.263 121.300 0.267 0.000 2.304 174 W HA -0.226 4.473 4.660 0.064 0.000 0.315 174 W C 2.357 179.088 176.519 0.354 0.000 1.233 174 W CA 2.083 59.603 57.345 0.290 0.000 1.261 174 W CB -0.645 29.050 29.460 0.391 0.000 1.150 174 W HN 0.368 nan 8.180 nan 0.000 0.494 175 A N -0.849 122.184 122.820 0.355 0.000 2.015 175 A HA -0.135 4.223 4.320 0.064 0.000 0.219 175 A C 1.841 179.420 177.584 -0.009 0.000 1.163 175 A CA 2.374 54.468 52.037 0.095 0.000 0.646 175 A CB -1.221 17.956 19.000 0.296 0.000 0.806 175 A HN 0.433 nan 8.150 nan 0.000 0.448 176 T N -5.274 109.299 114.554 0.031 0.000 3.044 176 T HA 0.278 4.667 4.350 0.064 0.000 0.260 176 T C 0.303 174.978 174.700 -0.041 0.000 1.019 176 T CA 0.449 62.540 62.100 -0.014 0.000 0.921 176 T CB 0.258 69.143 68.868 0.028 0.000 1.053 176 T HN 0.084 nan 8.240 nan 0.000 0.533 177 T N 3.070 117.605 114.554 -0.033 0.000 2.879 177 T HA 0.496 4.885 4.350 0.064 0.000 0.290 177 T C -1.432 173.236 174.700 -0.053 0.000 0.993 177 T CA -0.312 61.774 62.100 -0.022 0.000 0.975 177 T CB 1.466 70.358 68.868 0.039 0.000 0.981 177 T HN 0.315 nan 8.240 nan 0.000 0.439 178 D N 1.986 122.344 120.400 -0.071 0.000 4.288 178 D HA -0.160 4.519 4.640 0.064 0.000 0.234 178 D C 0.562 176.792 176.300 -0.115 0.000 1.054 178 D CA 0.089 54.050 54.000 -0.065 0.000 1.227 178 D CB -0.423 40.373 40.800 -0.007 0.000 0.788 178 D HN 0.504 nan 8.370 nan 0.000 0.393 179 I N 3.782 124.239 120.570 -0.188 0.000 2.700 179 I HA -0.144 4.065 4.170 0.064 0.000 0.261 179 I C 2.206 178.271 176.117 -0.087 0.000 1.219 179 I CA 1.346 62.478 61.300 -0.279 0.000 1.463 179 I CB -0.036 37.815 38.000 -0.248 0.000 1.092 179 I HN 0.424 nan 8.210 nan 0.000 0.452 180 R N 0.036 120.517 120.500 -0.032 0.000 2.237 180 R HA -0.064 4.314 4.340 0.064 0.000 0.219 180 R C 1.772 178.104 176.300 0.052 0.000 1.080 180 R CA 0.780 56.885 56.100 0.008 0.000 0.995 180 R CB -0.166 30.133 30.300 -0.001 0.000 0.875 180 R HN 0.345 nan 8.270 nan 0.000 0.462 181 K N -0.135 120.320 120.400 0.092 0.000 2.459 181 K HA 0.016 4.374 4.320 0.064 0.000 0.193 181 K C -0.099 176.702 176.600 0.335 0.000 1.030 181 K CA 0.311 56.701 56.287 0.171 0.000 1.026 181 K CB 0.217 32.822 32.500 0.175 0.000 0.809 181 K HN 0.369 nan 8.250 nan 0.000 0.504 182 H N 1.642 120.749 119.070 0.062 0.000 2.911 182 H HA 0.132 4.727 4.556 0.064 0.000 0.273 182 H C -0.065 175.363 175.328 0.167 0.000 1.157 182 H CA -0.496 55.669 56.048 0.194 0.000 1.402 182 H CB 0.368 30.125 29.762 -0.007 0.000 1.463 182 H HN -0.019 nan 8.280 nan 0.000 0.475 183 L N 5.705 127.081 121.223 0.256 0.000 2.490 183 L HA 0.065 4.443 4.340 0.064 0.000 0.274 183 L C -1.876 175.150 176.870 0.260 0.000 1.201 183 L CA -1.838 53.083 54.840 0.135 0.000 0.869 183 L CB -0.038 42.049 42.059 0.047 0.000 1.123 183 L HN 0.340 nan 8.230 nan 0.000 0.484 184 P HA -0.117 nan 4.420 nan 0.000 0.265 184 P C 0.332 177.855 177.300 0.372 0.000 1.187 184 P CA 0.009 63.308 63.100 0.332 0.000 0.766 184 P CB 0.350 32.258 31.700 0.346 0.000 0.820 185 F N 4.278 124.318 119.950 0.151 0.000 2.250 185 F HA -0.157 4.410 4.527 0.067 0.000 0.301 185 F C 1.717 177.575 175.800 0.095 0.000 1.077 185 F CA 1.264 59.342 58.000 0.128 0.000 1.348 185 F CB -0.705 38.348 39.000 0.089 0.000 1.040 185 F HN 0.274 nan 8.300 nan 0.000 0.509 186 I N -2.879 117.704 120.570 0.022 0.000 3.083 186 I HA -0.216 3.993 4.170 0.064 0.000 0.273 186 I C 1.193 177.155 176.117 -0.258 0.000 1.297 186 I CA 1.189 62.390 61.300 -0.166 0.000 1.452 186 I CB -1.145 36.764 38.000 -0.153 0.000 1.078 186 I HN 0.019 nan 8.210 nan 0.000 0.484 187 Y N 1.316 121.565 120.300 -0.085 0.000 2.461 187 Y HA 0.218 4.809 4.550 0.068 0.000 0.277 187 Y C 0.696 176.528 175.900 -0.113 0.000 1.182 187 Y CA -0.069 57.984 58.100 -0.079 0.000 1.276 187 Y CB 0.148 38.592 38.460 -0.027 0.000 1.087 187 Y HN 0.328 nan 8.280 nan 0.000 0.519 188 N N 0.568 119.215 118.700 -0.088 0.000 2.926 188 N HA 0.015 4.793 4.740 0.064 0.000 0.201 188 N C -2.082 173.201 175.510 -0.379 0.000 1.419 188 N CA -0.179 52.792 53.050 -0.131 0.000 0.838 188 N CB -0.285 38.209 38.487 0.012 0.000 1.534 188 N HN 0.001 nan 8.380 nan 0.000 0.569 189 L N 1.660 122.584 121.223 -0.499 0.000 2.325 189 L HA 0.463 4.841 4.340 0.064 0.000 0.284 189 L C 0.339 176.961 176.870 -0.415 0.000 1.089 189 L CA 0.104 54.503 54.840 -0.735 0.000 0.836 189 L CB 0.448 42.207 42.059 -0.500 0.000 1.184 189 L HN 0.373 nan 8.230 nan 0.000 0.444 190 S N 2.511 118.053 115.700 -0.264 0.000 2.515 190 S HA 0.019 4.528 4.470 0.064 0.000 0.285 190 S C 1.583 176.133 174.600 -0.084 0.000 1.265 190 S CA 0.273 58.445 58.200 -0.046 0.000 1.079 190 S CB 0.347 63.657 63.200 0.183 0.000 0.877 190 S HN 0.906 nan 8.310 nan 0.000 0.493 191 S N 5.713 121.309 115.700 -0.174 0.000 2.400 191 S HA -0.128 4.381 4.470 0.064 0.000 0.232 191 S C 1.695 176.283 174.600 -0.021 0.000 1.025 191 S CA 1.186 59.309 58.200 -0.128 0.000 0.993 191 S CB -0.603 62.534 63.200 -0.105 0.000 0.808 191 S HN 0.812 nan 8.310 nan 0.000 0.478 192 I N 1.424 121.997 120.570 0.005 0.000 2.315 192 I HA -0.069 4.139 4.170 0.064 0.000 0.248 192 I C 1.455 177.617 176.117 0.075 0.000 1.117 192 I CA 0.364 61.689 61.300 0.041 0.000 1.404 192 I CB -0.527 37.500 38.000 0.044 0.000 1.071 192 I HN 0.254 nan 8.210 nan 0.000 0.419 198 L N 5.805 127.233 121.223 0.341 0.000 2.072 198 L HA 0.130 4.509 4.340 0.064 0.000 0.205 198 L C -0.957 176.037 176.870 0.206 0.000 1.079 198 L CA 1.683 56.667 54.840 0.241 0.000 0.752 198 L CB -0.903 41.254 42.059 0.164 0.000 0.906 198 L HN 0.330 nan 8.230 nan 0.000 0.436 199 P HA -0.152 nan 4.420 nan 0.000 0.215 199 P C 1.546 178.759 177.300 -0.145 0.000 1.153 199 P CA 1.827 64.946 63.100 0.032 0.000 0.853 199 P CB -0.114 31.646 31.700 0.099 0.000 0.788 200 A N -1.233 121.361 122.820 -0.376 0.000 1.908 200 A HA -0.215 4.143 4.320 0.064 0.000 0.218 200 A C 2.151 179.774 177.584 0.066 0.000 1.181 200 A CA 1.473 53.344 52.037 -0.276 0.000 0.627 200 A CB -1.820 16.876 19.000 -0.506 0.000 0.818 200 A HN 0.165 nan 8.150 nan 0.000 0.445 201 F N 0.409 120.375 119.950 0.027 0.000 2.113 201 F HA -0.121 4.439 4.527 0.056 0.000 0.297 201 F C 2.256 178.067 175.800 0.020 0.000 1.103 201 F CA 2.143 60.201 58.000 0.096 0.000 1.248 201 F CB -0.113 38.967 39.000 0.133 0.000 0.999 201 F HN 0.148 nan 8.300 nan 0.000 0.475 202 K N -0.075 120.378 120.400 0.088 0.000 2.089 202 K HA -0.210 4.148 4.320 0.064 0.000 0.210 202 K C 1.957 178.415 176.600 -0.237 0.000 1.048 202 K CA 1.988 58.243 56.287 -0.052 0.000 0.926 202 K CB -0.482 32.012 32.500 -0.010 0.000 0.714 202 K HN 0.261 nan 8.250 nan 0.000 0.448 203 V N -0.054 119.646 119.914 -0.357 0.000 2.535 203 V HA -0.120 4.038 4.120 0.064 0.000 0.246 203 V C 1.362 177.077 176.094 -0.632 0.000 1.045 203 V CA 1.393 63.339 62.300 -0.590 0.000 1.058 203 V CB -0.196 31.086 31.823 -0.903 0.000 0.689 203 V HN 0.222 nan 8.190 nan 0.000 0.461 204 F N -0.282 119.560 119.950 -0.180 0.000 2.727 204 F HA 0.367 4.931 4.527 0.062 0.000 0.302 204 F C 2.173 177.820 175.800 -0.255 0.000 1.107 204 F CA 0.345 58.253 58.000 -0.153 0.000 1.277 204 F CB -0.885 38.081 39.000 -0.057 0.000 1.079 204 F HN 0.102 nan 8.300 nan 0.000 0.594 205 G N 0.446 108.982 108.800 -0.441 0.000 2.442 205 G HA2 -0.211 3.788 3.960 0.064 0.000 0.219 205 G HA3 -0.211 3.788 3.960 0.064 0.000 0.219 205 G C 1.936 176.593 174.900 -0.404 0.000 1.141 205 G CA 0.960 45.537 45.100 -0.872 0.000 0.763 205 G HN 0.373 nan 8.290 nan 0.000 0.554 206 A N 1.273 123.904 122.820 -0.316 0.000 1.986 206 A HA -0.069 4.290 4.320 0.064 0.000 0.220 206 A C 2.581 180.126 177.584 -0.065 0.000 1.171 206 A CA 2.426 54.385 52.037 -0.132 0.000 0.640 206 A CB -0.626 18.309 19.000 -0.109 0.000 0.811 206 A HN 0.794 nan 8.150 nan 0.000 0.451 207 S N -0.368 115.294 115.700 -0.062 0.000 2.603 207 S HA 0.489 4.998 4.470 0.064 0.000 0.220 207 S C 0.874 175.419 174.600 -0.091 0.000 0.967 207 S CA 0.202 58.370 58.200 -0.054 0.000 0.920 207 S CB -0.809 62.378 63.200 -0.021 0.000 0.773 207 S HN 0.955 nan 8.310 nan 0.000 0.529 208 A N 1.671 124.449 122.820 -0.070 0.000 2.567 208 A HA 0.223 4.581 4.320 0.064 0.000 0.240 208 A C 1.068 178.545 177.584 -0.179 0.000 1.053 208 A CA 0.079 52.048 52.037 -0.114 0.000 0.755 208 A CB 0.137 19.108 19.000 -0.048 0.000 0.978 208 A HN 0.545 nan 8.150 nan 0.000 0.507 209 K N 1.045 121.273 120.400 -0.286 0.000 2.350 209 K HA 0.293 4.651 4.320 0.064 0.000 0.196 209 K C -0.585 175.856 176.600 -0.266 0.000 1.084 209 K CA 0.501 56.590 56.287 -0.329 0.000 0.967 209 K CB 0.725 32.896 32.500 -0.549 0.000 0.950 209 K HN 0.483 nan 8.250 nan 0.000 0.512 210 V N 1.443 121.205 119.914 -0.253 0.000 2.686 210 V HA 0.256 4.415 4.120 0.064 0.000 0.306 210 V C -1.178 174.741 176.094 -0.291 0.000 1.065 210 V CA -1.012 61.164 62.300 -0.207 0.000 0.894 210 V CB 2.124 33.874 31.823 -0.121 0.000 1.004 210 V HN -0.140 nan 8.190 nan 0.000 0.424 211 V N 4.663 124.368 119.914 -0.348 0.000 2.483 211 V HA 0.565 4.724 4.120 0.064 0.000 0.295 211 V C -0.549 175.295 176.094 -0.418 0.000 1.035 211 V CA -0.233 61.730 62.300 -0.560 0.000 0.896 211 V CB 1.558 32.781 31.823 -1.001 0.000 0.986 211 V HN 1.003 nan 8.190 nan 0.000 0.447 212 H N 6.173 124.939 119.070 -0.507 0.000 2.638 212 H HA 0.419 5.013 4.556 0.062 0.000 0.317 212 H C -1.313 173.823 175.328 -0.320 0.000 1.006 212 H CA -0.870 55.011 56.048 -0.279 0.000 1.222 212 H CB 0.951 30.640 29.762 -0.121 0.000 1.419 212 H HN 0.634 nan 8.280 nan 0.000 0.489 213 F N 6.540 126.535 119.950 0.076 0.000 2.464 213 F HA 0.148 4.708 4.527 0.055 0.000 0.353 213 F C 0.060 175.751 175.800 -0.182 0.000 1.191 213 F CA -0.222 57.729 58.000 -0.082 0.000 1.147 213 F CB 0.044 38.973 39.000 -0.119 0.000 1.294 213 F HN 0.297 nan 8.300 nan 0.000 0.583 214 L N 2.058 123.209 121.223 -0.120 0.000 2.448 214 L HA 0.837 5.216 4.340 0.064 0.000 0.258 214 L C 0.788 177.636 176.870 -0.037 0.000 1.104 214 L CA -0.748 54.004 54.840 -0.147 0.000 0.800 214 L CB 1.094 43.034 42.059 -0.198 0.000 1.241 214 L HN 0.734 nan 8.230 nan 0.000 0.472 215 G N -0.901 107.881 108.800 -0.029 0.000 2.730 215 G HA2 -0.137 3.862 3.960 0.064 0.000 0.686 215 G HA3 -0.137 3.862 3.960 0.064 0.000 0.686 215 G C 0.373 175.257 174.900 -0.027 0.000 1.343 215 G CA 0.025 45.118 45.100 -0.012 0.000 0.826 215 G HN 0.887 nan 8.290 nan 0.000 0.582 216 R N -0.953 119.530 120.500 -0.029 0.000 2.148 216 R HA 0.402 4.781 4.340 0.064 0.000 0.227 216 R C 1.579 177.816 176.300 -0.106 0.000 1.103 216 R CA 2.323 58.397 56.100 -0.042 0.000 0.983 216 R CB -0.317 29.964 30.300 -0.033 0.000 0.874 216 R HN 1.722 nan 8.270 nan 0.000 0.451 217 V N 3.226 123.059 119.914 -0.136 0.000 2.320 217 V HA 0.227 4.386 4.120 0.064 0.000 0.265 217 V C -0.468 175.442 176.094 -0.307 0.000 1.048 217 V CA -1.110 61.042 62.300 -0.246 0.000 0.865 217 V CB 1.138 32.786 31.823 -0.291 0.000 1.043 217 V HN 0.348 nan 8.190 nan 0.000 0.474 218 K N 5.822 125.879 120.400 -0.572 0.000 2.202 218 K HA 0.292 4.651 4.320 0.064 0.000 0.264 218 K C -1.537 174.422 176.600 -1.068 0.000 1.010 218 K CA -2.101 53.555 56.287 -1.051 0.000 0.940 218 K CB 0.985 32.313 32.500 -1.954 0.000 0.983 218 K HN 0.152 nan 8.250 nan 0.000 0.475 219 P HA -0.166 nan 4.420 nan 0.000 0.216 219 P C 0.865 177.542 177.300 -1.039 0.000 1.150 219 P CA 1.557 63.865 63.100 -1.320 0.000 0.843 219 P CB -0.106 30.123 31.700 -2.451 0.000 0.787 220 W N -1.584 119.063 121.300 -1.088 0.000 2.937 220 W HA 0.158 4.853 4.660 0.058 0.000 0.245 220 W C 0.877 177.320 176.519 -0.127 0.000 1.306 220 W CA 0.230 57.139 57.345 -0.727 0.000 1.470 220 W CB -1.725 27.339 29.460 -0.659 0.000 1.132 220 W HN -0.148 nan 8.180 nan 0.000 0.675 221 N N -0.246 118.313 118.700 -0.236 0.000 2.236 221 N HA 0.023 4.801 4.740 0.064 0.000 0.196 221 N C -0.775 174.671 175.510 -0.105 0.000 1.114 221 N CA -0.180 52.811 53.050 -0.098 0.000 0.859 221 N CB -0.377 37.973 38.487 -0.228 0.000 0.982 221 N HN 0.153 nan 8.380 nan 0.000 0.493 222 Y N 1.062 121.352 120.300 -0.016 0.000 2.397 222 Y HA 0.065 4.660 4.550 0.074 0.000 0.335 222 Y C 1.123 177.005 175.900 -0.031 0.000 1.213 222 Y CA 0.141 58.232 58.100 -0.015 0.000 1.391 222 Y CB 0.651 39.111 38.460 0.001 0.000 1.293 222 Y HN -0.217 nan 8.280 nan 0.000 0.557 223 T N 4.215 118.787 114.554 0.031 0.000 2.737 223 T HA 0.075 4.463 4.350 0.064 0.000 0.296 223 T C -0.911 173.684 174.700 -0.175 0.000 0.922 223 T CA -0.206 61.861 62.100 -0.056 0.000 1.079 223 T CB -0.481 68.359 68.868 -0.045 0.000 0.892 223 T HN 0.427 nan 8.240 nan 0.000 0.514 224 Y N 3.207 123.159 120.300 -0.580 0.000 2.323 224 Y HA 0.382 4.957 4.550 0.043 0.000 0.331 224 Y C -0.054 175.644 175.900 -0.337 0.000 1.092 224 Y CA -0.924 56.747 58.100 -0.714 0.000 1.150 224 Y CB 0.976 38.532 38.460 -1.505 0.000 1.200 224 Y HN 0.447 nan 8.280 nan 0.000 0.472 225 D N 8.181 128.073 120.400 -0.847 0.000 2.460 225 D HA 0.306 4.984 4.640 0.064 0.000 0.232 225 D C -2.176 173.643 176.300 -0.802 0.000 1.079 225 D CA -2.720 50.929 54.000 -0.585 0.000 0.864 225 D CB 1.862 42.458 40.800 -0.341 0.000 1.048 225 D HN 0.316 nan 8.370 nan 0.000 0.523 226 P HA -0.137 nan 4.420 nan 0.000 0.218 226 P C 1.020 178.218 177.300 -0.171 0.000 1.148 226 P CA 1.186 64.125 63.100 -0.270 0.000 0.822 226 P CB 0.440 32.137 31.700 -0.005 0.000 0.784 227 K N -0.460 119.846 120.400 -0.157 0.000 1.987 227 K HA -0.126 4.232 4.320 0.064 0.000 0.216 227 K C 2.024 178.560 176.600 -0.108 0.000 1.051 227 K CA 2.329 58.556 56.287 -0.101 0.000 0.942 227 K CB -1.229 31.218 32.500 -0.088 0.000 0.722 227 K HN 0.280 nan 8.250 nan 0.000 0.444 228 T N -1.048 113.412 114.554 -0.156 0.000 3.129 228 T HA 0.095 4.484 4.350 0.064 0.000 0.251 228 T C 0.124 174.750 174.700 -0.123 0.000 1.117 228 T CA -0.174 61.852 62.100 -0.122 0.000 1.034 228 T CB -0.017 68.779 68.868 -0.120 0.000 0.968 228 T HN 0.085 nan 8.240 nan 0.000 0.526 229 K N 1.585 121.870 120.400 -0.191 0.000 3.148 229 K HA -0.151 4.207 4.320 0.064 0.000 0.267 229 K C 0.003 176.583 176.600 -0.033 0.000 0.996 229 K CA 0.973 57.216 56.287 -0.073 0.000 0.737 229 K CB -2.481 30.072 32.500 0.088 0.000 1.308 229 K HN 0.852 nan 8.250 nan 0.000 0.470 230 S N -2.369 113.175 115.700 -0.259 0.000 2.625 230 S HA 0.754 5.263 4.470 0.064 0.000 0.271 230 S C -0.137 174.351 174.600 -0.186 0.000 1.161 230 S CA -0.372 57.761 58.200 -0.112 0.000 0.820 230 S CB 2.837 65.985 63.200 -0.087 0.000 1.137 230 S HN 0.410 nan 8.310 nan 0.000 0.470 231 V N -1.259 118.604 119.914 -0.085 0.000 3.096 231 V HA 0.724 4.882 4.120 0.064 0.000 0.319 231 V C -0.610 175.483 176.094 -0.003 0.000 1.103 231 V CA -1.089 61.170 62.300 -0.068 0.000 1.016 231 V CB 1.187 32.967 31.823 -0.072 0.000 1.090 231 V HN 0.997 nan 8.190 nan 0.000 0.449 232 K N 1.405 121.840 120.400 0.060 0.000 2.183 232 K HA 0.747 5.106 4.320 0.064 0.000 0.274 232 K C -0.355 176.324 176.600 0.132 0.000 1.009 232 K CA 0.017 56.336 56.287 0.052 0.000 0.888 232 K CB 1.671 34.171 32.500 0.000 0.000 1.078 232 K HN 1.187 nan 8.250 nan 0.000 0.459 244 E N 0.915 121.019 120.200 -0.159 0.000 2.209 244 E HA -0.157 4.231 4.350 0.064 0.000 0.196 244 E C 1.318 177.885 176.600 -0.055 0.000 0.993 244 E CA 1.153 57.459 56.400 -0.157 0.000 0.819 244 E CB -0.716 28.831 29.700 -0.256 0.000 0.745 244 E HN 0.348 nan 8.360 nan 0.000 0.477 245 F N 0.831 120.897 119.950 0.192 0.000 2.163 245 F HA 0.004 4.573 4.527 0.069 0.000 0.297 245 F C 2.337 178.396 175.800 0.432 0.000 1.094 245 F CA 0.491 58.673 58.000 0.303 0.000 1.290 245 F CB -0.809 38.342 39.000 0.252 0.000 1.017 245 F HN 0.039 nan 8.300 nan 0.000 0.483 246 L N 0.104 121.609 121.223 0.469 0.000 2.056 246 L HA -0.137 4.242 4.340 0.064 0.000 0.207 246 L C 2.162 179.217 176.870 0.309 0.000 1.078 246 L CA 1.496 56.456 54.840 0.199 0.000 0.749 246 L CB -0.829 41.190 42.059 -0.066 0.000 0.901 246 L HN -0.014 nan 8.230 nan 0.000 0.433 247 I N -0.827 119.895 120.570 0.253 0.000 2.208 247 I HA -0.266 3.942 4.170 0.064 0.000 0.245 247 I C 2.486 178.781 176.117 0.295 0.000 1.097 247 I CA 1.166 62.633 61.300 0.278 0.000 1.363 247 I CB -1.355 36.754 38.000 0.181 0.000 1.051 247 I HN 0.305 nan 8.210 nan 0.000 0.413 248 L N 0.092 121.482 121.223 0.279 0.000 2.012 248 L HA -0.223 4.155 4.340 0.064 0.000 0.210 248 L C 2.430 179.444 176.870 0.239 0.000 1.073 248 L CA 1.815 56.806 54.840 0.252 0.000 0.748 248 L CB -1.012 41.222 42.059 0.291 0.000 0.891 248 L HN 0.341 nan 8.230 nan 0.000 0.431 249 W N -0.652 120.714 121.300 0.110 0.000 2.317 249 W HA -0.297 4.397 4.660 0.057 0.000 0.318 249 W C 2.204 178.616 176.519 -0.178 0.000 1.227 249 W CA 2.202 59.507 57.345 -0.066 0.000 1.269 249 W CB -0.676 28.612 29.460 -0.287 0.000 1.155 249 W HN 0.223 nan 8.180 nan 0.000 0.484 250 W N 0.195 121.683 121.300 0.313 0.000 2.374 250 W HA -0.197 4.486 4.660 0.040 0.000 0.288 250 W C 2.463 178.903 176.519 -0.131 0.000 1.218 250 W CA 1.409 58.764 57.345 0.016 0.000 1.245 250 W CB -1.056 28.146 29.460 -0.431 0.000 1.126 250 W HN -0.077 nan 8.180 nan 0.000 0.545 251 N N 0.895 119.682 118.700 0.145 0.000 2.084 251 N HA -0.170 4.608 4.740 0.064 0.000 0.190 251 N C 1.436 176.945 175.510 -0.002 0.000 1.030 251 N CA 1.825 54.928 53.050 0.089 0.000 0.849 251 N CB -0.554 37.997 38.487 0.107 0.000 1.012 251 N HN 0.113 nan 8.380 nan 0.000 0.423 252 I N -0.523 120.001 120.570 -0.077 0.000 2.286 252 I HA -0.228 3.981 4.170 0.064 0.000 0.248 252 I C 2.018 178.009 176.117 -0.209 0.000 1.115 252 I CA 0.838 62.039 61.300 -0.165 0.000 1.392 252 I CB -0.335 37.523 38.000 -0.236 0.000 1.065 252 I HN 0.115 nan 8.210 nan 0.000 0.418 253 F N 1.660 121.325 119.950 -0.476 0.000 2.084 253 F HA -0.299 4.261 4.527 0.054 0.000 0.296 253 F C 2.879 178.570 175.800 -0.182 0.000 1.111 253 F CA 2.214 59.934 58.000 -0.467 0.000 1.224 253 F CB -0.346 38.229 39.000 -0.709 0.000 0.991 253 F HN 0.129 nan 8.300 nan 0.000 0.471 254 T N -3.086 111.429 114.554 -0.065 0.000 2.777 254 T HA -0.149 4.239 4.350 0.064 0.000 0.266 254 T C 1.774 176.412 174.700 -0.104 0.000 1.040 254 T CA 1.826 63.886 62.100 -0.067 0.000 1.141 254 T CB -1.024 67.929 68.868 0.141 0.000 0.868 254 T HN 0.262 nan 8.240 nan 0.000 0.444 255 T N 1.642 116.150 114.554 -0.075 0.000 2.894 255 T HA 0.102 4.491 4.350 0.064 0.000 0.258 255 T C 1.769 176.405 174.700 -0.107 0.000 1.043 255 T CA 1.312 63.372 62.100 -0.067 0.000 1.141 255 T CB -0.286 68.560 68.868 -0.037 0.000 0.873 255 T HN 0.591 nan 8.240 nan 0.000 0.449 256 N N -0.133 118.480 118.700 -0.145 0.000 2.510 256 N HA 0.125 4.903 4.740 0.064 0.000 0.186 256 N C 1.652 177.051 175.510 -0.184 0.000 1.051 256 N CA 0.150 53.108 53.050 -0.152 0.000 0.877 256 N CB 0.401 38.798 38.487 -0.151 0.000 1.183 256 N HN 0.031 nan 8.380 nan 0.000 0.443 257 V N 1.458 121.221 119.914 -0.251 0.000 2.331 257 V HA -0.034 4.125 4.120 0.064 0.000 0.242 257 V C 2.172 178.083 176.094 -0.304 0.000 1.034 257 V CA 1.038 63.173 62.300 -0.275 0.000 1.027 257 V CB -0.550 31.083 31.823 -0.316 0.000 0.667 257 V HN 0.248 nan 8.190 nan 0.000 0.457 258 L N 0.311 121.280 121.223 -0.424 0.000 2.043 258 L HA -0.142 4.236 4.340 0.064 0.000 0.212 258 L C -0.298 176.465 176.870 -0.179 0.000 1.075 258 L CA 1.757 56.395 54.840 -0.336 0.000 0.752 258 L CB -1.780 40.080 42.059 -0.331 0.000 0.891 258 L HN 0.419 nan 8.230 nan 0.000 0.432 259 P HA -0.012 nan 4.420 nan 0.000 0.258 259 P C 1.330 178.578 177.300 -0.087 0.000 1.319 259 P CA 0.745 63.787 63.100 -0.097 0.000 0.785 259 P CB 0.131 31.781 31.700 -0.084 0.000 1.252 260 L N -1.493 119.672 121.223 -0.098 0.000 2.286 260 L HA 0.055 4.433 4.340 0.064 0.000 0.203 260 L C 1.839 178.675 176.870 -0.056 0.000 1.068 260 L CA 0.466 55.259 54.840 -0.079 0.000 0.811 260 L CB -0.310 41.696 42.059 -0.088 0.000 0.989 260 L HN -0.013 nan 8.230 nan 0.000 0.467 261 L N -0.622 120.569 121.223 -0.052 0.000 2.341 261 L HA 0.064 4.443 4.340 0.064 0.000 0.214 261 L C 0.929 177.781 176.870 -0.029 0.000 1.115 261 L CA 0.846 55.666 54.840 -0.033 0.000 0.820 261 L CB -0.273 41.773 42.059 -0.022 0.000 0.944 261 L HN 0.244 nan 8.230 nan 0.000 0.452 262 Q N 0.000 119.778 119.800 -0.036 0.000 2.315 262 Q HA 0.000 4.379 4.340 0.064 0.000 0.214 262 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 262 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 262 Q HN 0.000 nan 8.270 nan 0.000 0.481