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 2o28_1_B DATA FIRST_RESID 3 DATA SEQUENCE PDETPMFDPS LLKEVDWSQN TATFSPAISP THPGEGLVLR PLCTADLNRG DATA SEQUENCE FFKVLGQLTE TGVVSPEQFM KSFEHMKKSG DYYVTVVEDV TLGQIVATAT DATA SEQUENCE LIIEHKFIHS CAKRGRVEDV VVSDECRGKQ LGKLLLSTLT LLSKKLNCYK DATA SEQUENCE ITLECLPQNV GFYKKFGYTV SEENYMCRRF 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.267 177.300 -0.055 0.000 1.155 3 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 3 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 4 D N -0.821 119.526 120.400 -0.087 0.000 2.801 4 D HA 0.367 5.008 4.640 0.002 0.000 0.277 4 D C 0.097 176.343 176.300 -0.090 0.000 1.125 4 D CA -0.557 53.399 54.000 -0.073 0.000 1.102 4 D CB 0.678 41.445 40.800 -0.055 0.000 1.400 4 D HN 0.103 nan 8.370 nan 0.000 0.601 5 E N -0.713 119.448 120.200 -0.065 0.000 2.463 5 E HA 0.123 4.474 4.350 0.002 0.000 0.193 5 E C -0.042 176.527 176.600 -0.051 0.000 1.041 5 E CA 0.039 56.403 56.400 -0.060 0.000 0.879 5 E CB -0.186 29.486 29.700 -0.046 0.000 0.997 5 E HN 0.409 nan 8.360 nan 0.000 0.478 6 T N 5.092 119.618 114.554 -0.046 0.000 2.829 6 T HA 0.085 4.437 4.350 0.002 0.000 0.293 6 T C -2.179 172.550 174.700 0.048 0.000 0.970 6 T CA -0.657 61.441 62.100 -0.003 0.000 1.168 6 T CB 0.668 69.549 68.868 0.021 0.000 0.911 6 T HN 0.082 nan 8.240 nan 0.000 0.535 7 P HA 0.183 nan 4.420 nan 0.000 0.279 7 P C 0.870 178.227 177.300 0.096 0.000 1.252 7 P CA -0.697 62.416 63.100 0.022 0.000 0.811 7 P CB 0.867 32.479 31.700 -0.146 0.000 1.035 8 M N 1.680 121.319 119.600 0.064 0.000 2.229 8 M HA -0.025 4.456 4.480 0.002 0.000 0.264 8 M C -0.127 176.169 176.300 -0.007 0.000 1.063 8 M CA 1.863 57.086 55.300 -0.128 0.000 1.114 8 M CB -0.164 32.273 32.600 -0.270 0.000 1.387 8 M HN 0.409 nan 8.290 nan 0.000 0.420 9 F N -2.752 117.156 119.950 -0.070 0.000 2.685 9 F HA 0.469 4.997 4.527 0.000 0.000 0.315 9 F C -0.828 174.991 175.800 0.031 0.000 1.126 9 F CA -1.901 56.072 58.000 -0.044 0.000 0.950 9 F CB 0.012 38.973 39.000 -0.064 0.000 1.360 9 F HN -0.305 nan 8.300 nan 0.000 0.469 10 D N 2.799 123.331 120.400 0.221 0.000 2.426 10 D HA 0.161 4.802 4.640 0.002 0.000 0.261 10 D C -1.659 174.670 176.300 0.049 0.000 1.245 10 D CA -1.818 52.246 54.000 0.106 0.000 0.917 10 D CB 1.186 42.083 40.800 0.162 0.000 1.123 10 D HN 0.250 nan 8.370 nan 0.000 0.508 11 P HA -0.093 nan 4.420 nan 0.000 0.219 11 P C 1.106 178.406 177.300 -0.000 0.000 1.146 11 P CA 0.726 63.749 63.100 -0.130 0.000 0.808 11 P CB 0.246 31.864 31.700 -0.135 0.000 0.779 12 S N -0.840 114.877 115.700 0.028 0.000 2.474 12 S HA -0.012 4.460 4.470 0.002 0.000 0.235 12 S C 1.730 176.375 174.600 0.074 0.000 0.997 12 S CA 0.596 58.819 58.200 0.037 0.000 0.949 12 S CB -0.971 62.246 63.200 0.027 0.000 0.766 12 S HN 0.150 nan 8.310 nan 0.000 0.517 13 L N 0.844 122.153 121.223 0.143 0.000 2.083 13 L HA -0.099 4.242 4.340 0.002 0.000 0.209 13 L C 2.085 179.028 176.870 0.122 0.000 1.083 13 L CA 1.051 55.981 54.840 0.150 0.000 0.752 13 L CB -0.489 41.714 42.059 0.240 0.000 0.899 13 L HN 0.324 nan 8.230 nan 0.000 0.433 14 L N -0.230 121.092 121.223 0.166 0.000 2.056 14 L HA -0.237 4.104 4.340 0.002 0.000 0.207 14 L C 2.673 179.559 176.870 0.026 0.000 1.078 14 L CA 1.376 56.278 54.840 0.104 0.000 0.749 14 L CB -0.540 41.587 42.059 0.114 0.000 0.901 14 L HN 0.265 nan 8.230 nan 0.000 0.433 15 K N 0.821 121.227 120.400 0.010 0.000 2.097 15 K HA -0.196 4.125 4.320 0.002 0.000 0.206 15 K C 1.573 178.178 176.600 0.008 0.000 1.049 15 K CA 1.621 57.896 56.287 -0.020 0.000 0.933 15 K CB 0.048 32.533 32.500 -0.025 0.000 0.717 15 K HN 0.326 nan 8.250 nan 0.000 0.442 16 E N 0.549 120.768 120.200 0.031 0.000 2.479 16 E HA 0.048 4.399 4.350 0.002 0.000 0.193 16 E C -0.365 176.267 176.600 0.054 0.000 1.049 16 E CA -0.368 56.056 56.400 0.040 0.000 0.870 16 E CB 0.724 30.446 29.700 0.037 0.000 0.944 16 E HN 0.022 nan 8.360 nan 0.000 0.492 17 V N 2.308 122.262 119.914 0.067 0.000 2.788 17 V HA -0.114 4.007 4.120 0.002 0.000 0.307 17 V C 0.482 176.660 176.094 0.140 0.000 1.069 17 V CA 0.397 62.755 62.300 0.096 0.000 1.173 17 V CB 0.655 32.557 31.823 0.131 0.000 0.925 17 V HN 0.159 nan 8.190 nan 0.000 0.492 18 D N 4.331 124.803 120.400 0.120 0.000 2.470 18 D HA -0.030 4.611 4.640 0.002 0.000 0.226 18 D C 0.734 177.138 176.300 0.174 0.000 1.196 18 D CA -0.061 54.010 54.000 0.118 0.000 0.979 18 D CB -0.078 40.754 40.800 0.054 0.000 1.059 18 D HN 0.706 nan 8.370 nan 0.000 0.515 19 W N 2.997 124.304 121.300 0.012 0.000 2.468 19 W HA -0.207 4.454 4.660 0.002 0.000 0.262 19 W C 1.632 178.168 176.519 0.028 0.000 1.241 19 W CA 1.123 58.479 57.345 0.019 0.000 1.232 19 W CB 0.166 29.632 29.460 0.010 0.000 1.124 19 W HN 0.464 nan 8.180 nan 0.000 0.597 20 S N 0.121 115.844 115.700 0.038 0.000 2.440 20 S HA -0.270 4.201 4.470 0.002 0.000 0.238 20 S C 1.442 175.965 174.600 -0.128 0.000 1.010 20 S CA 1.305 59.476 58.200 -0.049 0.000 0.972 20 S CB -0.586 62.616 63.200 0.004 0.000 0.774 20 S HN 0.489 nan 8.310 nan 0.000 0.501 21 Q N 0.913 120.634 119.800 -0.132 0.000 2.403 21 Q HA 0.200 4.541 4.340 0.002 0.000 0.203 21 Q C 0.214 176.080 176.000 -0.223 0.000 0.932 21 Q CA -0.216 55.503 55.803 -0.139 0.000 0.945 21 Q CB -0.176 28.512 28.738 -0.082 0.000 1.045 21 Q HN 0.721 nan 8.270 nan 0.000 0.511 22 N N 0.741 119.180 118.700 -0.435 0.000 2.454 22 N HA -0.071 4.670 4.740 0.002 0.000 0.254 22 N C 0.776 176.104 175.510 -0.303 0.000 1.228 22 N CA 0.880 53.607 53.050 -0.539 0.000 0.900 22 N CB 0.890 38.561 38.487 -1.359 0.000 1.089 22 N HN 0.030 nan 8.380 nan 0.000 0.449 23 T N 0.086 114.531 114.554 -0.182 0.000 2.971 23 T HA 0.370 4.722 4.350 0.002 0.000 0.252 23 T C 0.669 175.281 174.700 -0.147 0.000 1.022 23 T CA 0.012 62.026 62.100 -0.145 0.000 0.980 23 T CB -0.209 68.581 68.868 -0.131 0.000 1.044 23 T HN 0.565 nan 8.240 nan 0.000 0.501 24 A N 2.082 124.821 122.820 -0.136 0.000 2.498 24 A HA 0.486 4.808 4.320 0.002 0.000 0.239 24 A C 0.448 177.876 177.584 -0.260 0.000 1.068 24 A CA -0.052 51.834 52.037 -0.251 0.000 0.766 24 A CB -0.239 18.627 19.000 -0.223 0.000 1.003 24 A HN 0.396 nan 8.150 nan 0.000 0.497 25 T N 2.928 117.285 114.554 -0.328 0.000 2.749 25 T HA 0.489 4.840 4.350 0.002 0.000 0.295 25 T C -0.674 173.833 174.700 -0.322 0.000 0.936 25 T CA 0.551 62.533 62.100 -0.196 0.000 1.060 25 T CB -0.323 68.467 68.868 -0.130 0.000 0.904 25 T HN 0.333 nan 8.240 nan 0.000 0.500 26 F N 1.627 121.632 119.950 0.092 0.000 2.469 26 F HA 0.559 5.087 4.527 0.001 0.000 0.332 26 F C 0.695 176.546 175.800 0.085 0.000 1.103 26 F CA -0.817 57.254 58.000 0.118 0.000 0.979 26 F CB 1.983 41.097 39.000 0.190 0.000 1.137 26 F HN 0.407 nan 8.300 nan 0.000 0.463 27 S N 4.955 120.796 115.700 0.235 0.000 2.789 27 S HA 0.531 5.002 4.470 0.002 0.000 0.286 27 S C -2.537 172.146 174.600 0.138 0.000 1.153 27 S CA -1.292 56.999 58.200 0.152 0.000 1.084 27 S CB 0.548 63.802 63.200 0.090 0.000 1.036 27 S HN 0.402 nan 8.310 nan 0.000 0.484 28 P HA 0.313 nan 4.420 nan 0.000 0.274 28 P C -0.594 176.800 177.300 0.158 0.000 1.256 28 P CA -0.564 62.603 63.100 0.111 0.000 0.795 28 P CB 0.531 32.273 31.700 0.070 0.000 1.038 29 A N 2.187 125.085 122.820 0.131 0.000 3.026 29 A HA 0.308 4.629 4.320 0.002 0.000 0.272 29 A C 1.091 178.697 177.584 0.037 0.000 1.782 29 A CA -0.670 51.463 52.037 0.161 0.000 1.451 29 A CB -1.849 17.237 19.000 0.144 0.000 1.081 29 A HN 0.547 nan 8.150 nan 0.000 0.611 30 I N -0.381 120.166 120.570 -0.039 0.000 3.194 30 I HA 0.563 4.735 4.170 0.002 0.000 0.283 30 I C 0.385 176.228 176.117 -0.457 0.000 1.199 30 I CA 0.114 61.297 61.300 -0.194 0.000 1.328 30 I CB 0.921 38.827 38.000 -0.157 0.000 1.404 30 I HN 0.460 nan 8.210 nan 0.000 0.618 31 S N 1.214 116.577 115.700 -0.561 0.000 2.611 31 S HA 0.512 4.983 4.470 0.002 0.000 0.268 31 S C -2.489 171.622 174.600 -0.816 0.000 1.156 31 S CA -0.993 56.542 58.200 -1.110 0.000 0.817 31 S CB 1.462 64.078 63.200 -0.973 0.000 1.122 31 S HN 0.471 nan 8.310 nan 0.000 0.466 32 P HA -0.070 nan 4.420 nan 0.000 0.216 32 P C 1.583 178.681 177.300 -0.337 0.000 1.150 32 P CA 2.358 65.165 63.100 -0.489 0.000 0.837 32 P CB -0.363 31.108 31.700 -0.382 0.000 0.786 33 T N -5.783 108.568 114.554 -0.340 0.000 3.067 33 T HA -0.039 4.312 4.350 0.002 0.000 0.261 33 T C 0.452 174.812 174.700 -0.567 0.000 1.110 33 T CA 0.739 62.629 62.100 -0.351 0.000 1.113 33 T CB -0.778 67.928 68.868 -0.269 0.000 0.917 33 T HN 0.177 nan 8.240 nan 0.000 0.499 34 H N 1.385 120.316 119.070 -0.230 0.000 2.429 34 H HA 0.335 4.893 4.556 0.002 0.000 0.231 34 H C -2.204 173.008 175.328 -0.192 0.000 1.416 34 H CA -1.678 54.266 56.048 -0.174 0.000 1.443 34 H CB 1.459 31.132 29.762 -0.149 0.000 1.591 34 H HN 0.139 nan 8.280 nan 0.000 0.507 35 P HA 0.140 nan 4.420 nan 0.000 0.241 35 P C 0.441 177.712 177.300 -0.047 0.000 1.191 35 P CA 0.753 63.786 63.100 -0.112 0.000 0.771 35 P CB 0.997 32.635 31.700 -0.104 0.000 0.929 36 G N 0.853 109.642 108.800 -0.018 0.000 2.535 36 G HA2 0.013 3.974 3.960 0.002 0.000 0.662 36 G HA3 0.013 3.974 3.960 0.002 0.000 0.662 36 G C -1.052 173.851 174.900 0.005 0.000 1.417 36 G CA -0.860 44.244 45.100 0.007 0.000 0.866 36 G HN 0.296 nan 8.290 nan 0.000 0.647 37 E N 0.314 120.522 120.200 0.013 0.000 2.413 37 E HA 0.427 4.778 4.350 0.002 0.000 0.263 37 E C 1.322 177.924 176.600 0.003 0.000 1.015 37 E CA 0.272 56.678 56.400 0.009 0.000 0.916 37 E CB 0.874 30.581 29.700 0.013 0.000 0.947 37 E HN 2.434 nan 8.360 nan 0.000 0.440 38 G N 2.349 111.148 108.800 -0.003 0.000 2.155 38 G HA2 -0.275 3.687 3.960 0.002 0.000 0.257 38 G HA3 -0.275 3.687 3.960 0.002 0.000 0.257 38 G C -0.074 174.822 174.900 -0.007 0.000 0.983 38 G CA 0.491 45.589 45.100 -0.004 0.000 0.676 38 G HN 0.413 nan 8.290 nan 0.000 0.528 39 L N -0.330 120.885 121.223 -0.013 0.000 2.370 39 L HA 0.838 5.179 4.340 0.002 0.000 0.266 39 L C 0.191 177.041 176.870 -0.034 0.000 1.002 39 L CA -1.460 53.370 54.840 -0.016 0.000 0.818 39 L CB 2.377 44.431 42.059 -0.008 0.000 1.325 39 L HN 0.307 nan 8.230 nan 0.000 0.418 40 V N 0.531 120.425 119.914 -0.033 0.000 2.709 40 V HA 0.596 4.717 4.120 0.002 0.000 0.308 40 V C -1.069 175.001 176.094 -0.040 0.000 1.062 40 V CA -0.829 61.441 62.300 -0.050 0.000 0.901 40 V CB 2.066 33.858 31.823 -0.052 0.000 1.003 40 V HN 0.591 nan 8.190 nan 0.000 0.425 41 L N 5.945 127.134 121.223 -0.056 0.000 2.280 41 L HA 0.908 5.249 4.340 0.002 0.000 0.287 41 L C -0.012 176.835 176.870 -0.037 0.000 1.023 41 L CA 0.096 54.915 54.840 -0.035 0.000 0.819 41 L CB 0.654 42.680 42.059 -0.055 0.000 1.212 41 L HN 1.063 nan 8.230 nan 0.000 0.420 42 R N 3.505 123.991 120.500 -0.023 0.000 2.752 42 R HA 0.738 5.079 4.340 0.002 0.000 0.271 42 R C -2.993 173.253 176.300 -0.089 0.000 1.026 42 R CA -2.023 54.033 56.100 -0.074 0.000 0.901 42 R CB 0.542 30.786 30.300 -0.092 0.000 1.243 42 R HN 0.220 nan 8.270 nan 0.000 0.463 43 P HA -0.009 nan 4.420 nan 0.000 0.269 43 P C -0.455 176.776 177.300 -0.115 0.000 1.209 43 P CA -0.465 62.409 63.100 -0.375 0.000 0.776 43 P CB 0.364 31.463 31.700 -1.001 0.000 0.876 44 L N 4.150 125.377 121.223 0.005 0.000 2.543 44 L HA 0.054 4.395 4.340 0.002 0.000 0.285 44 L C 0.093 177.071 176.870 0.180 0.000 1.236 44 L CA 0.741 55.600 54.840 0.032 0.000 0.871 44 L CB -0.449 41.615 42.059 0.008 0.000 1.121 44 L HN 0.647 nan 8.230 nan 0.000 0.501 45 C N 1.275 120.614 119.300 0.064 0.000 3.044 45 C HA 0.642 5.104 4.460 0.002 0.000 0.315 45 C C 1.650 176.443 174.990 -0.328 0.000 1.320 45 C CA 0.081 59.066 59.018 -0.055 0.000 1.582 45 C CB 1.114 28.816 27.740 -0.064 0.000 2.039 45 C HN 0.941 nan 8.230 nan 0.000 0.466 46 T N -0.764 113.417 114.554 -0.620 0.000 2.962 46 T HA -0.007 4.344 4.350 0.002 0.000 0.270 46 T C 1.650 176.302 174.700 -0.080 0.000 1.088 46 T CA 1.445 63.278 62.100 -0.445 0.000 1.127 46 T CB -0.540 68.035 68.868 -0.488 0.000 0.883 46 T HN 1.305 nan 8.240 nan 0.000 0.493 47 A N 1.788 124.539 122.820 -0.114 0.000 2.209 47 A HA 0.007 4.328 4.320 0.002 0.000 0.212 47 A C 1.894 179.432 177.584 -0.076 0.000 1.158 47 A CA 0.868 52.860 52.037 -0.074 0.000 0.742 47 A CB -0.463 18.499 19.000 -0.064 0.000 0.790 47 A HN 0.369 nan 8.150 nan 0.000 0.472 48 D N -0.423 119.924 120.400 -0.088 0.000 2.312 48 D HA -0.089 4.552 4.640 0.002 0.000 0.211 48 D C 1.684 177.914 176.300 -0.117 0.000 0.964 48 D CA 0.484 54.431 54.000 -0.089 0.000 0.877 48 D CB -0.124 40.600 40.800 -0.126 0.000 0.924 48 D HN 0.422 nan 8.370 nan 0.000 0.515 49 L N 1.324 122.372 121.223 -0.291 0.000 2.043 49 L HA -0.186 4.155 4.340 0.002 0.000 0.212 49 L C 0.878 177.696 176.870 -0.086 0.000 1.075 49 L CA 1.821 56.461 54.840 -0.333 0.000 0.752 49 L CB -0.598 41.144 42.059 -0.529 0.000 0.891 49 L HN -0.067 nan 8.230 nan 0.000 0.432 50 N N -1.005 117.653 118.700 -0.071 0.000 2.370 50 N HA 0.086 4.828 4.740 0.002 0.000 0.198 50 N C 0.395 175.899 175.510 -0.009 0.000 1.156 50 N CA -0.012 53.020 53.050 -0.030 0.000 0.839 50 N CB 0.115 38.582 38.487 -0.033 0.000 0.989 50 N HN 0.315 nan 8.380 nan 0.000 0.468 51 R N -0.092 120.411 120.500 0.004 0.000 2.613 51 R HA 0.211 4.552 4.340 0.002 0.000 0.361 51 R C 0.463 176.793 176.300 0.050 0.000 1.072 51 R CA -0.061 56.051 56.100 0.020 0.000 1.089 51 R CB 0.826 31.133 30.300 0.013 0.000 1.343 51 R HN 0.127 nan 8.270 nan 0.000 0.571 52 G N 1.393 110.229 108.800 0.061 0.000 2.160 52 G HA2 -0.349 3.612 3.960 0.002 0.000 0.244 52 G HA3 -0.349 3.612 3.960 0.002 0.000 0.244 52 G C 0.433 175.387 174.900 0.091 0.000 1.022 52 G CA 0.240 45.382 45.100 0.070 0.000 0.741 52 G HN 0.429 nan 8.290 nan 0.000 0.508 53 F N 0.497 120.405 119.950 -0.071 0.000 2.091 53 F HA 0.049 4.575 4.527 -0.002 0.000 0.299 53 F C 2.210 177.883 175.800 -0.212 0.000 1.103 53 F CA 2.211 60.112 58.000 -0.164 0.000 1.228 53 F CB -0.405 38.434 39.000 -0.269 0.000 0.984 53 F HN 0.184 nan 8.300 nan 0.000 0.477 54 F N 0.577 120.416 119.950 -0.185 0.000 2.293 54 F HA -0.062 4.470 4.527 0.009 0.000 0.300 54 F C 2.476 178.169 175.800 -0.178 0.000 1.086 54 F CA 1.402 59.247 58.000 -0.258 0.000 1.375 54 F CB -0.758 38.166 39.000 -0.126 0.000 1.045 54 F HN -0.077 nan 8.300 nan 0.000 0.516 55 K N 0.469 120.894 120.400 0.041 0.000 2.063 55 K HA -0.150 4.171 4.320 0.002 0.000 0.208 55 K C 1.965 178.541 176.600 -0.040 0.000 1.048 55 K CA 1.478 57.771 56.287 0.009 0.000 0.928 55 K CB -0.197 32.314 32.500 0.019 0.000 0.713 55 K HN 0.113 nan 8.250 nan 0.000 0.442 56 V N 1.665 121.526 119.914 -0.087 0.000 2.270 56 V HA -0.255 3.867 4.120 0.002 0.000 0.245 56 V C 2.347 178.354 176.094 -0.144 0.000 1.043 56 V CA 1.572 63.813 62.300 -0.098 0.000 1.014 56 V CB -0.439 31.337 31.823 -0.078 0.000 0.645 56 V HN 0.317 nan 8.190 nan 0.000 0.447 57 L N 0.755 121.807 121.223 -0.284 0.000 2.079 57 L HA -0.129 4.212 4.340 0.002 0.000 0.210 57 L C 2.619 179.433 176.870 -0.093 0.000 1.081 57 L CA 1.712 56.404 54.840 -0.246 0.000 0.752 57 L CB -1.162 40.648 42.059 -0.416 0.000 0.896 57 L HN 0.517 nan 8.230 nan 0.000 0.433 58 G N -0.862 107.909 108.800 -0.049 0.000 2.501 58 G HA2 -0.248 3.713 3.960 0.002 0.000 0.220 58 G HA3 -0.248 3.713 3.960 0.002 0.000 0.220 58 G C 1.435 176.327 174.900 -0.012 0.000 1.114 58 G CA 0.307 45.405 45.100 -0.003 0.000 0.757 58 G HN 0.465 nan 8.290 nan 0.000 0.559 59 Q N -1.036 118.748 119.800 -0.027 0.000 2.432 59 Q HA 0.195 4.536 4.340 0.002 0.000 0.205 59 Q C 2.190 178.178 176.000 -0.019 0.000 0.945 59 Q CA 0.225 56.015 55.803 -0.021 0.000 0.924 59 Q CB 0.097 28.820 28.738 -0.025 0.000 1.016 59 Q HN 0.488 nan 8.270 nan 0.000 0.503 60 L N -1.205 120.005 121.223 -0.021 0.000 2.200 60 L HA 0.200 4.541 4.340 0.002 0.000 0.200 60 L C 0.690 177.561 176.870 0.001 0.000 1.072 60 L CA 1.267 56.100 54.840 -0.012 0.000 0.787 60 L CB 0.779 42.830 42.059 -0.013 0.000 0.957 60 L HN -0.017 nan 8.230 nan 0.000 0.459 61 T N -2.092 112.465 114.554 0.005 0.000 2.653 61 T HA 0.292 4.644 4.350 0.002 0.000 0.306 61 T C -1.656 173.058 174.700 0.023 0.000 1.426 61 T CA -0.773 61.338 62.100 0.017 0.000 1.008 61 T CB 0.779 69.663 68.868 0.027 0.000 1.692 61 T HN 0.010 nan 8.240 nan 0.000 0.483 62 E N 1.721 121.939 120.200 0.030 0.000 2.338 62 E HA 0.289 4.640 4.350 0.002 0.000 0.272 62 E C 0.882 177.514 176.600 0.053 0.000 1.029 62 E CA 0.137 56.557 56.400 0.033 0.000 0.872 62 E CB 1.406 31.122 29.700 0.027 0.000 1.015 62 E HN 0.766 nan 8.360 nan 0.000 0.417 63 T N -0.727 113.862 114.554 0.059 0.000 3.001 63 T HA 0.304 4.655 4.350 0.002 0.000 0.251 63 T C 1.039 175.758 174.700 0.032 0.000 1.040 63 T CA 0.402 62.560 62.100 0.097 0.000 0.985 63 T CB 0.147 69.133 68.868 0.197 0.000 1.011 63 T HN 0.628 nan 8.240 nan 0.000 0.509 64 G N 1.408 110.212 108.800 0.007 0.000 2.575 64 G HA2 -0.196 3.765 3.960 0.002 0.000 0.267 64 G HA3 -0.196 3.765 3.960 0.002 0.000 0.267 64 G C -0.421 174.441 174.900 -0.064 0.000 1.264 64 G CA -0.264 44.825 45.100 -0.019 0.000 0.935 64 G HN 0.868 nan 8.290 nan 0.000 0.568 65 V N 0.242 120.114 119.914 -0.070 0.000 2.407 65 V HA 0.556 4.677 4.120 0.002 0.000 0.278 65 V C 0.522 176.533 176.094 -0.139 0.000 1.037 65 V CA -0.460 61.778 62.300 -0.104 0.000 0.900 65 V CB 1.299 33.082 31.823 -0.066 0.000 0.983 65 V HN 0.829 nan 8.190 nan 0.000 0.459 66 V N 4.400 124.169 119.914 -0.241 0.000 2.540 66 V HA 0.492 4.613 4.120 0.002 0.000 0.302 66 V C 0.250 176.237 176.094 -0.179 0.000 1.035 66 V CA -0.499 61.647 62.300 -0.256 0.000 0.873 66 V CB 2.305 33.783 31.823 -0.574 0.000 0.992 66 V HN 0.994 nan 8.190 nan 0.000 0.428 67 S N 4.652 120.310 115.700 -0.070 0.000 2.610 67 S HA 0.434 4.905 4.470 0.002 0.000 0.273 67 S C -1.850 172.768 174.600 0.031 0.000 1.274 67 S CA -1.186 56.997 58.200 -0.028 0.000 1.023 67 S CB 1.539 64.738 63.200 -0.003 0.000 0.962 67 S HN 0.489 nan 8.310 nan 0.000 0.523 68 P HA -0.126 nan 4.420 nan 0.000 0.216 68 P C 0.985 178.377 177.300 0.153 0.000 1.153 68 P CA 1.357 64.517 63.100 0.100 0.000 0.858 68 P CB 0.022 31.752 31.700 0.049 0.000 0.789 69 E N -0.841 119.413 120.200 0.090 0.000 2.106 69 E HA -0.191 4.160 4.350 0.002 0.000 0.192 69 E C 2.152 178.808 176.600 0.094 0.000 0.984 69 E CA 0.988 57.435 56.400 0.079 0.000 0.806 69 E CB -0.789 28.938 29.700 0.044 0.000 0.750 69 E HN 0.354 nan 8.360 nan 0.000 0.458 70 Q N -0.644 119.216 119.800 0.099 0.000 2.050 70 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 70 Q C 1.993 178.100 176.000 0.178 0.000 0.980 70 Q CA 1.417 57.282 55.803 0.105 0.000 0.840 70 Q CB -0.216 28.570 28.738 0.079 0.000 0.898 70 Q HN 0.355 nan 8.270 nan 0.000 0.424 71 F N 0.845 120.859 119.950 0.106 0.000 2.095 71 F HA -0.265 4.259 4.527 -0.005 0.000 0.298 71 F C 2.012 177.919 175.800 0.179 0.000 1.104 71 F CA 1.590 59.715 58.000 0.208 0.000 1.232 71 F CB -0.174 38.991 39.000 0.274 0.000 0.987 71 F HN 0.092 nan 8.300 nan 0.000 0.475 72 M N 0.211 119.889 119.600 0.130 0.000 2.108 72 M HA -0.211 4.270 4.480 0.002 0.000 0.261 72 M C 2.056 178.353 176.300 -0.004 0.000 1.066 72 M CA 1.586 56.884 55.300 -0.003 0.000 1.107 72 M CB -1.030 31.608 32.600 0.064 0.000 1.356 72 M HN 0.141 nan 8.290 nan 0.000 0.406 73 K N 0.229 120.644 120.400 0.024 0.000 2.057 73 K HA -0.015 4.306 4.320 0.002 0.000 0.206 73 K C 2.231 178.833 176.600 0.004 0.000 1.050 73 K CA 1.214 57.513 56.287 0.020 0.000 0.935 73 K CB -0.345 32.166 32.500 0.018 0.000 0.715 73 K HN 0.244 nan 8.250 nan 0.000 0.439 74 S N 1.226 116.916 115.700 -0.016 0.000 2.353 74 S HA -0.152 4.319 4.470 0.002 0.000 0.222 74 S C 1.721 176.257 174.600 -0.108 0.000 1.035 74 S CA 1.254 59.425 58.200 -0.048 0.000 1.025 74 S CB -0.446 62.752 63.200 -0.003 0.000 0.902 74 S HN 0.296 nan 8.310 nan 0.000 0.440 75 F N 2.190 121.921 119.950 -0.364 0.000 2.091 75 F HA -0.189 4.336 4.527 -0.003 0.000 0.299 75 F C 2.330 177.989 175.800 -0.235 0.000 1.103 75 F CA 1.749 59.507 58.000 -0.404 0.000 1.228 75 F CB -0.224 38.386 39.000 -0.651 0.000 0.984 75 F HN 0.228 nan 8.300 nan 0.000 0.477 76 E N -1.312 118.942 120.200 0.089 0.000 2.077 76 E HA -0.294 4.057 4.350 0.002 0.000 0.193 76 E C 2.010 178.576 176.600 -0.057 0.000 0.989 76 E CA 1.395 57.824 56.400 0.049 0.000 0.800 76 E CB -0.361 29.383 29.700 0.073 0.000 0.746 76 E HN 0.548 nan 8.360 nan 0.000 0.452 77 H N 0.469 119.452 119.070 -0.145 0.000 2.319 77 H HA -0.084 4.478 4.556 0.011 0.000 0.299 77 H C 2.033 177.199 175.328 -0.271 0.000 1.092 77 H CA 1.901 57.847 56.048 -0.171 0.000 1.302 77 H CB 0.023 29.687 29.762 -0.163 0.000 1.373 77 H HN 0.047 nan 8.280 nan 0.000 0.497 78 M N -0.016 119.332 119.600 -0.420 0.000 2.080 78 M HA -0.182 4.299 4.480 0.002 0.000 0.260 78 M C 2.470 178.526 176.300 -0.407 0.000 1.068 78 M CA 2.030 56.944 55.300 -0.643 0.000 1.109 78 M CB -0.212 31.940 32.600 -0.747 0.000 1.342 78 M HN 0.227 nan 8.290 nan 0.000 0.405 79 K N 0.846 120.978 120.400 -0.445 0.000 2.009 79 K HA -0.253 4.068 4.320 0.002 0.000 0.210 79 K C 2.036 178.515 176.600 -0.202 0.000 1.049 79 K CA 1.855 57.945 56.287 -0.329 0.000 0.929 79 K CB -0.081 32.233 32.500 -0.311 0.000 0.714 79 K HN -0.073 nan 8.250 nan 0.000 0.440 80 K N 0.990 121.275 120.400 -0.192 0.000 2.074 80 K HA -0.163 4.158 4.320 0.002 0.000 0.209 80 K C 2.017 178.520 176.600 -0.161 0.000 1.048 80 K CA 2.175 58.371 56.287 -0.152 0.000 0.926 80 K CB -0.471 31.938 32.500 -0.151 0.000 0.713 80 K HN 0.361 nan 8.250 nan 0.000 0.444 81 S N -1.269 114.301 115.700 -0.217 0.000 2.400 81 S HA -0.072 4.399 4.470 0.002 0.000 0.232 81 S C 1.806 176.364 174.600 -0.071 0.000 1.025 81 S CA 1.406 59.525 58.200 -0.136 0.000 0.993 81 S CB -0.874 62.294 63.200 -0.054 0.000 0.808 81 S HN 0.659 nan 8.310 nan 0.000 0.478 82 G N 0.878 109.620 108.800 -0.097 0.000 2.205 82 G HA2 -0.233 3.728 3.960 0.002 0.000 0.261 82 G HA3 -0.233 3.728 3.960 0.002 0.000 0.261 82 G C 0.365 175.172 174.900 -0.156 0.000 0.980 82 G CA 0.502 45.541 45.100 -0.101 0.000 0.632 82 G HN 0.574 nan 8.290 nan 0.000 0.533 83 D N -0.757 119.585 120.400 -0.097 0.000 2.395 83 D HA 0.282 4.923 4.640 0.002 0.000 0.213 83 D C -0.116 176.002 176.300 -0.303 0.000 1.110 83 D CA 0.060 54.003 54.000 -0.096 0.000 0.835 83 D CB 0.260 41.066 40.800 0.010 0.000 0.965 83 D HN 0.478 nan 8.370 nan 0.000 0.505 84 Y N -0.020 119.995 120.300 -0.475 0.000 2.341 84 Y HA 0.287 4.841 4.550 0.005 0.000 0.338 84 Y C -0.576 174.948 175.900 -0.626 0.000 0.965 84 Y CA -0.917 56.967 58.100 -0.361 0.000 1.108 84 Y CB 1.249 39.564 38.460 -0.242 0.000 1.180 84 Y HN -0.178 nan 8.280 nan 0.000 0.458 85 Y N 2.560 122.775 120.300 -0.142 0.000 2.747 85 Y HA 0.379 4.931 4.550 0.003 0.000 0.362 85 Y C -0.500 175.404 175.900 0.006 0.000 1.026 85 Y CA -1.024 56.838 58.100 -0.397 0.000 1.135 85 Y CB 0.560 38.549 38.460 -0.785 0.000 1.175 85 Y HN 0.251 nan 8.280 nan 0.000 0.643 86 V N 1.884 121.955 119.914 0.262 0.000 2.439 86 V HA 0.236 4.357 4.120 0.002 0.000 0.271 86 V C 0.349 176.643 176.094 0.333 0.000 1.040 86 V CA 0.066 62.516 62.300 0.250 0.000 1.002 86 V CB 0.578 32.493 31.823 0.154 0.000 1.000 86 V HN 0.553 nan 8.190 nan 0.000 0.477 87 T N 4.821 119.547 114.554 0.287 0.000 2.863 87 T HA 0.702 5.054 4.350 0.002 0.000 0.285 87 T C -0.293 174.516 174.700 0.181 0.000 1.009 87 T CA -0.489 61.774 62.100 0.272 0.000 0.989 87 T CB 1.859 70.905 68.868 0.298 0.000 1.004 87 T HN 0.708 nan 8.240 nan 0.000 0.455 88 V N 0.001 119.990 119.914 0.124 0.000 3.001 88 V HA 0.905 5.026 4.120 0.002 0.000 0.314 88 V C -0.784 175.354 176.094 0.073 0.000 1.099 88 V CA -0.980 61.387 62.300 0.111 0.000 0.989 88 V CB 1.889 33.766 31.823 0.091 0.000 1.040 88 V HN 0.607 nan 8.190 nan 0.000 0.434 89 V N 2.177 122.134 119.914 0.073 0.000 2.398 89 V HA 0.541 4.662 4.120 0.002 0.000 0.286 89 V C -0.072 176.046 176.094 0.040 0.000 1.026 89 V CA -0.235 62.091 62.300 0.044 0.000 0.868 89 V CB 1.257 33.107 31.823 0.046 0.000 0.982 89 V HN 1.061 nan 8.190 nan 0.000 0.443 90 E N 3.163 123.375 120.200 0.020 0.000 2.171 90 E HA 0.229 4.581 4.350 0.002 0.000 0.271 90 E C -1.184 175.421 176.600 0.008 0.000 0.916 90 E CA -0.702 55.708 56.400 0.016 0.000 0.774 90 E CB 1.539 31.241 29.700 0.004 0.000 1.128 90 E HN 0.726 nan 8.360 nan 0.000 0.403 91 D N 4.664 125.071 120.400 0.012 0.000 2.359 91 D HA -0.006 4.635 4.640 0.002 0.000 0.250 91 D C 1.220 177.521 176.300 0.002 0.000 1.264 91 D CA -0.180 53.825 54.000 0.008 0.000 0.911 91 D CB 1.197 42.004 40.800 0.012 0.000 1.056 91 D HN 0.336 nan 8.370 nan 0.000 0.499 92 V N 2.220 122.132 119.914 -0.004 0.000 2.759 92 V HA -0.152 3.969 4.120 0.002 0.000 0.256 92 V C 2.024 178.115 176.094 -0.006 0.000 1.080 92 V CA 1.910 64.205 62.300 -0.009 0.000 1.101 92 V CB -1.361 30.453 31.823 -0.015 0.000 0.698 92 V HN 0.621 nan 8.190 nan 0.000 0.477 93 T N -0.710 113.842 114.554 -0.003 0.000 2.857 93 T HA 0.046 4.397 4.350 0.002 0.000 0.266 93 T C 1.803 176.503 174.700 -0.001 0.000 1.048 93 T CA 1.611 63.709 62.100 -0.002 0.000 1.139 93 T CB -0.505 68.362 68.868 -0.000 0.000 0.874 93 T HN 0.497 nan 8.240 nan 0.000 0.455 94 L N 0.544 121.767 121.223 0.001 0.000 2.446 94 L HA 0.380 4.721 4.340 0.002 0.000 0.219 94 L C 1.998 178.869 176.870 0.002 0.000 1.116 94 L CA 0.360 55.201 54.840 0.003 0.000 0.844 94 L CB -0.734 41.329 42.059 0.006 0.000 0.970 94 L HN 0.552 nan 8.230 nan 0.000 0.457 95 G N 0.682 109.482 108.800 0.000 0.000 2.273 95 G HA2 -0.226 3.735 3.960 0.002 0.000 0.280 95 G HA3 -0.226 3.735 3.960 0.002 0.000 0.280 95 G C 0.036 174.939 174.900 0.006 0.000 1.047 95 G CA 0.037 45.137 45.100 -0.001 0.000 0.869 95 G HN 0.331 nan 8.290 nan 0.000 0.502 96 Q N -0.690 119.117 119.800 0.012 0.000 2.365 96 Q HA 0.531 4.872 4.340 0.002 0.000 0.269 96 Q C 0.374 176.394 176.000 0.032 0.000 1.061 96 Q CA -0.970 54.846 55.803 0.022 0.000 0.816 96 Q CB 1.836 30.586 28.738 0.020 0.000 1.325 96 Q HN 0.211 nan 8.270 nan 0.000 0.446 97 I N 2.466 123.067 120.570 0.052 0.000 2.529 97 I HA -0.008 4.163 4.170 0.002 0.000 0.284 97 I C 1.374 177.527 176.117 0.060 0.000 1.082 97 I CA 0.279 61.624 61.300 0.075 0.000 1.406 97 I CB 0.721 38.809 38.000 0.146 0.000 1.405 97 I HN 0.528 nan 8.210 nan 0.000 0.548 98 V N 2.572 122.520 119.914 0.056 0.000 3.604 98 V HA 0.741 4.862 4.120 0.002 0.000 0.277 98 V C 0.391 176.513 176.094 0.047 0.000 1.399 98 V CA 0.337 62.662 62.300 0.043 0.000 1.034 98 V CB 0.324 32.168 31.823 0.034 0.000 0.824 98 V HN 0.784 nan 8.190 nan 0.000 0.439 99 A N -0.638 122.223 122.820 0.068 0.000 2.605 99 A HA 0.795 5.117 4.320 0.002 0.000 0.294 99 A C -0.643 177.008 177.584 0.112 0.000 1.062 99 A CA 0.269 52.350 52.037 0.073 0.000 0.682 99 A CB 1.674 20.717 19.000 0.071 0.000 1.278 99 A HN 0.414 nan 8.150 nan 0.000 0.410 100 T N -0.542 114.082 114.554 0.116 0.000 2.894 100 T HA 0.862 5.213 4.350 0.002 0.000 0.309 100 T C -1.197 173.589 174.700 0.143 0.000 1.208 100 T CA 0.398 62.602 62.100 0.173 0.000 1.016 100 T CB 1.497 70.540 68.868 0.292 0.000 1.192 100 T HN 2.440 nan 8.240 nan 0.000 0.491 101 A N 1.926 124.843 122.820 0.161 0.000 2.589 101 A HA 0.747 5.068 4.320 0.002 0.000 0.296 101 A C -0.757 176.916 177.584 0.148 0.000 1.062 101 A CA -0.707 51.410 52.037 0.134 0.000 0.686 101 A CB 1.792 20.858 19.000 0.110 0.000 1.282 101 A HN 0.753 nan 8.150 nan 0.000 0.404 102 T N 1.647 116.274 114.554 0.122 0.000 2.807 102 T HA 0.553 4.904 4.350 0.002 0.000 0.279 102 T C -0.894 173.841 174.700 0.058 0.000 0.993 102 T CA -0.262 61.910 62.100 0.120 0.000 0.970 102 T CB 1.159 70.115 68.868 0.147 0.000 0.950 102 T HN 0.848 nan 8.240 nan 0.000 0.441 103 L N 4.774 126.027 121.223 0.051 0.000 2.287 103 L HA 0.685 5.026 4.340 0.002 0.000 0.287 103 L C -1.241 175.626 176.870 -0.004 0.000 1.022 103 L CA -0.439 54.396 54.840 -0.008 0.000 0.814 103 L CB 0.405 42.417 42.059 -0.078 0.000 1.217 103 L HN 0.615 nan 8.230 nan 0.000 0.420 104 I N 5.934 126.440 120.570 -0.106 0.000 2.404 104 I HA 0.396 4.567 4.170 0.002 0.000 0.293 104 I C -0.585 175.415 176.117 -0.195 0.000 0.992 104 I CA -0.664 60.482 61.300 -0.256 0.000 1.149 104 I CB 1.711 39.473 38.000 -0.397 0.000 1.315 104 I HN 0.393 nan 8.210 nan 0.000 0.446 105 I N 5.409 125.869 120.570 -0.184 0.000 2.321 105 I HA 0.307 4.478 4.170 0.002 0.000 0.291 105 I C 0.149 176.103 176.117 -0.272 0.000 0.998 105 I CA -0.242 60.938 61.300 -0.200 0.000 1.227 105 I CB 1.148 39.080 38.000 -0.114 0.000 1.368 105 I HN 0.687 nan 8.210 nan 0.000 0.466 106 E N 5.687 125.718 120.200 -0.281 0.000 2.179 106 E HA 0.380 4.731 4.350 0.002 0.000 0.275 106 E C -1.204 175.194 176.600 -0.336 0.000 0.945 106 E CA -0.675 55.599 56.400 -0.210 0.000 0.792 106 E CB 1.133 30.767 29.700 -0.111 0.000 1.125 106 E HN 0.510 nan 8.360 nan 0.000 0.397 107 H N 2.626 121.653 119.070 -0.072 0.000 2.467 107 H HA 0.377 4.934 4.556 0.001 0.000 0.326 107 H C -0.254 174.970 175.328 -0.174 0.000 1.094 107 H CA -0.541 55.440 56.048 -0.112 0.000 1.253 107 H CB 1.090 30.768 29.762 -0.140 0.000 1.439 107 H HN 0.218 nan 8.280 nan 0.000 0.479 108 K N 1.902 122.245 120.400 -0.094 0.000 2.378 108 K HA 0.281 4.602 4.320 0.002 0.000 0.244 108 K C -0.284 176.135 176.600 -0.302 0.000 1.039 108 K CA -0.713 55.482 56.287 -0.152 0.000 0.863 108 K CB 1.185 33.698 32.500 0.021 0.000 1.326 108 K HN 0.378 nan 8.250 nan 0.000 0.460 109 F N 0.558 120.537 119.950 0.047 0.000 2.622 109 F HA 0.195 4.723 4.527 0.002 0.000 0.288 109 F C 1.391 177.178 175.800 -0.020 0.000 1.120 109 F CA -0.404 57.606 58.000 0.017 0.000 1.423 109 F CB -0.103 38.904 39.000 0.011 0.000 1.127 109 F HN 0.434 nan 8.300 nan 0.000 0.588 110 I N -1.561 119.083 120.570 0.124 0.000 3.112 110 I HA 0.005 4.176 4.170 0.002 0.000 0.284 110 I C 0.589 176.653 176.117 -0.088 0.000 1.227 110 I CA -0.322 60.955 61.300 -0.039 0.000 1.369 110 I CB 0.002 37.952 38.000 -0.084 0.000 1.376 110 I HN 0.278 nan 8.210 nan 0.000 0.608 111 H N 2.015 120.977 119.070 -0.180 0.000 2.692 111 H HA -0.152 4.405 4.556 0.002 0.000 0.316 111 H C 0.279 175.517 175.328 -0.150 0.000 1.176 111 H CA 0.733 56.625 56.048 -0.261 0.000 1.142 111 H CB -1.674 27.708 29.762 -0.633 0.000 1.475 111 H HN 0.851 nan 8.280 nan 0.000 0.423 112 S N -2.251 113.444 115.700 -0.008 0.000 3.697 112 S HA -0.215 4.257 4.470 0.002 0.000 0.388 112 S C 0.876 175.503 174.600 0.045 0.000 0.941 112 S CA 0.640 58.853 58.200 0.022 0.000 1.247 112 S CB -1.771 61.440 63.200 0.018 0.000 0.904 112 S HN 0.892 nan 8.310 nan 0.000 0.518 113 C N -1.049 118.294 119.300 0.072 0.000 4.056 113 C HA -0.101 4.360 4.460 0.002 0.000 0.302 113 C C 1.470 176.485 174.990 0.040 0.000 1.356 113 C CA 0.337 59.399 59.018 0.073 0.000 2.074 113 C CB -2.622 25.179 27.740 0.101 0.000 1.328 113 C HN 1.394 nan 8.230 nan 0.000 0.684 114 A N 0.828 123.662 122.820 0.023 0.000 2.386 114 A HA 0.501 4.822 4.320 0.002 0.000 0.246 114 A C 0.386 178.001 177.584 0.051 0.000 1.089 114 A CA 0.412 52.471 52.037 0.035 0.000 0.790 114 A CB 0.420 19.390 19.000 -0.050 0.000 1.042 114 A HN 0.689 nan 8.150 nan 0.000 0.497 115 K N 0.549 120.981 120.400 0.054 0.000 2.156 115 K HA 0.527 4.848 4.320 0.002 0.000 0.254 115 K C -0.346 176.264 176.600 0.017 0.000 0.950 115 K CA -0.783 55.463 56.287 -0.069 0.000 0.849 115 K CB 1.720 34.140 32.500 -0.132 0.000 1.100 115 K HN 0.644 nan 8.250 nan 0.000 0.434 116 R N 1.108 121.554 120.500 -0.091 0.000 2.628 116 R HA 0.428 4.769 4.340 0.002 0.000 0.288 116 R C -1.076 175.119 176.300 -0.176 0.000 0.980 116 R CA -0.471 55.549 56.100 -0.133 0.000 0.891 116 R CB 1.972 32.238 30.300 -0.057 0.000 1.188 116 R HN 0.864 nan 8.270 nan 0.000 0.450 117 G N 2.810 111.498 108.800 -0.187 0.000 2.410 117 G HA2 0.594 4.556 3.960 0.002 0.000 0.330 117 G HA3 0.594 4.556 3.960 0.002 0.000 0.330 117 G C -0.865 173.960 174.900 -0.125 0.000 1.142 117 G CA -0.623 44.384 45.100 -0.155 0.000 0.902 117 G HN 0.476 nan 8.290 nan 0.000 0.491 118 R N 0.551 120.983 120.500 -0.113 0.000 2.575 118 R HA 0.438 4.779 4.340 0.002 0.000 0.293 118 R C -1.340 174.908 176.300 -0.087 0.000 0.983 118 R CA -0.749 55.292 56.100 -0.098 0.000 0.887 118 R CB 2.728 32.969 30.300 -0.098 0.000 1.184 118 R HN 0.336 nan 8.270 nan 0.000 0.445 119 V N 3.324 123.179 119.914 -0.098 0.000 2.407 119 V HA 0.307 4.428 4.120 0.002 0.000 0.278 119 V C 0.064 176.099 176.094 -0.099 0.000 1.037 119 V CA -0.370 61.873 62.300 -0.094 0.000 0.900 119 V CB 1.440 33.178 31.823 -0.141 0.000 0.983 119 V HN 0.631 nan 8.190 nan 0.000 0.459 120 E N 2.255 122.435 120.200 -0.035 0.000 2.343 120 E HA 0.364 4.715 4.350 0.002 0.000 0.270 120 E C -0.862 175.759 176.600 0.035 0.000 0.895 120 E CA -0.626 55.769 56.400 -0.008 0.000 0.767 120 E CB 1.828 31.543 29.700 0.024 0.000 1.248 120 E HN 0.704 nan 8.360 nan 0.000 0.440 121 D N 0.242 120.664 120.400 0.037 0.000 2.705 121 D HA -0.127 4.514 4.640 0.002 0.000 0.240 121 D C -0.625 175.713 176.300 0.063 0.000 1.137 121 D CA 0.567 54.599 54.000 0.054 0.000 0.677 121 D CB -1.386 39.463 40.800 0.082 0.000 1.049 121 D HN 0.036 nan 8.370 nan 0.000 0.427 122 V N 0.602 120.555 119.914 0.064 0.000 2.385 122 V HA 0.547 4.668 4.120 0.002 0.000 0.269 122 V C 0.599 176.721 176.094 0.047 0.000 1.043 122 V CA -0.441 61.909 62.300 0.084 0.000 0.906 122 V CB 1.883 33.798 31.823 0.155 0.000 0.995 122 V HN 0.191 nan 8.190 nan 0.000 0.467 123 V N 6.321 126.254 119.914 0.033 0.000 2.852 123 V HA 0.571 4.692 4.120 0.002 0.000 0.300 123 V C -1.096 175.000 176.094 0.003 0.000 1.205 123 V CA -0.297 62.001 62.300 -0.002 0.000 0.940 123 V CB 2.533 34.344 31.823 -0.020 0.000 1.047 123 V HN 0.529 nan 8.190 nan 0.000 0.429 124 V N 5.268 125.172 119.914 -0.016 0.000 2.435 124 V HA 0.523 4.644 4.120 0.002 0.000 0.290 124 V C 0.694 176.781 176.094 -0.011 0.000 1.030 124 V CA -0.162 62.136 62.300 -0.003 0.000 0.881 124 V CB 1.829 33.647 31.823 -0.008 0.000 0.983 124 V HN 1.038 nan 8.190 nan 0.000 0.445 125 S N 2.549 118.249 115.700 -0.000 0.000 2.558 125 S HA -0.016 4.456 4.470 0.002 0.000 0.288 125 S C 1.311 175.907 174.600 -0.006 0.000 1.318 125 S CA -0.067 58.130 58.200 -0.004 0.000 1.056 125 S CB 0.441 63.644 63.200 0.005 0.000 0.853 125 S HN 0.954 nan 8.310 nan 0.000 0.505 126 D N 3.340 123.734 120.400 -0.010 0.000 2.133 126 D HA -0.239 4.403 4.640 0.002 0.000 0.195 126 D C 1.592 177.888 176.300 -0.006 0.000 0.997 126 D CA 1.708 55.701 54.000 -0.012 0.000 0.840 126 D CB -0.492 40.301 40.800 -0.012 0.000 0.947 126 D HN 0.810 nan 8.370 nan 0.000 0.452 127 E N 0.461 120.661 120.200 -0.000 0.000 2.347 127 E HA -0.104 4.247 4.350 0.002 0.000 0.196 127 E C 1.082 177.687 176.600 0.008 0.000 1.008 127 E CA 0.523 56.925 56.400 0.004 0.000 0.852 127 E CB -0.653 29.051 29.700 0.006 0.000 0.783 127 E HN 0.387 nan 8.360 nan 0.000 0.505 128 C N 1.183 120.489 119.300 0.010 0.000 3.038 128 C HA 0.370 4.831 4.460 0.002 0.000 0.279 128 C C 1.002 176.004 174.990 0.019 0.000 1.276 128 C CA -0.709 58.320 59.018 0.019 0.000 1.697 128 C CB -0.924 26.830 27.740 0.025 0.000 2.032 128 C HN 0.215 nan 8.230 nan 0.000 0.636 129 R N 0.717 121.220 120.500 0.004 0.000 2.694 129 R HA 0.376 4.717 4.340 0.002 0.000 0.268 129 R C 1.369 177.673 176.300 0.007 0.000 1.061 129 R CA 1.207 57.303 56.100 -0.006 0.000 1.133 129 R CB 0.012 30.294 30.300 -0.031 0.000 1.020 129 R HN 0.458 nan 8.270 nan 0.000 0.475 130 G N 1.449 110.255 108.800 0.010 0.000 2.179 130 G HA2 -0.336 3.625 3.960 0.002 0.000 0.257 130 G HA3 -0.336 3.625 3.960 0.002 0.000 0.257 130 G C 0.252 175.184 174.900 0.054 0.000 1.010 130 G CA 0.613 45.730 45.100 0.029 0.000 0.736 130 G HN 0.620 nan 8.290 nan 0.000 0.513 131 K N -0.505 119.938 120.400 0.071 0.000 2.537 131 K HA 0.325 4.646 4.320 0.002 0.000 0.206 131 K C 1.315 178.000 176.600 0.141 0.000 1.041 131 K CA 0.207 56.547 56.287 0.089 0.000 1.090 131 K CB 0.364 32.904 32.500 0.067 0.000 0.833 131 K HN 0.501 nan 8.250 nan 0.000 0.493 132 Q N -0.762 119.145 119.800 0.178 0.000 2.342 132 Q HA -0.228 4.113 4.340 0.002 0.000 0.196 132 Q C 0.988 177.192 176.000 0.339 0.000 0.629 132 Q CA 0.808 56.787 55.803 0.293 0.000 1.365 132 Q CB -1.973 27.010 28.738 0.409 0.000 1.406 132 Q HN 0.367 nan 8.270 nan 0.000 0.840 133 L N -0.520 120.835 121.223 0.220 0.000 2.156 133 L HA -0.055 4.287 4.340 0.002 0.000 0.208 133 L C 2.346 179.345 176.870 0.215 0.000 1.095 133 L CA 1.493 56.445 54.840 0.186 0.000 0.770 133 L CB -0.535 41.593 42.059 0.114 0.000 0.914 133 L HN 0.396 nan 8.230 nan 0.000 0.439 134 G N 0.266 109.206 108.800 0.233 0.000 2.402 134 G HA2 -0.204 3.757 3.960 0.002 0.000 0.216 134 G HA3 -0.204 3.757 3.960 0.002 0.000 0.216 134 G C 1.702 176.890 174.900 0.480 0.000 1.162 134 G CA 0.352 45.633 45.100 0.303 0.000 0.777 134 G HN 0.266 nan 8.290 nan 0.000 0.539 135 K N -0.422 120.311 120.400 0.555 0.000 2.097 135 K HA -0.006 4.315 4.320 0.002 0.000 0.206 135 K C 2.380 179.311 176.600 0.552 0.000 1.049 135 K CA 0.943 57.544 56.287 0.524 0.000 0.933 135 K CB -0.272 32.427 32.500 0.332 0.000 0.717 135 K HN 0.277 nan 8.250 nan 0.000 0.442 136 L N 1.492 123.066 121.223 0.584 0.000 2.017 136 L HA -0.154 4.188 4.340 0.002 0.000 0.208 136 L C 1.934 178.936 176.870 0.222 0.000 1.073 136 L CA 1.504 56.588 54.840 0.407 0.000 0.745 136 L CB -0.334 41.831 42.059 0.177 0.000 0.894 136 L HN 0.111 nan 8.230 nan 0.000 0.432 137 L N -1.370 119.948 121.223 0.158 0.000 2.017 137 L HA -0.240 4.101 4.340 0.002 0.000 0.208 137 L C 2.517 179.399 176.870 0.019 0.000 1.073 137 L CA 1.279 56.176 54.840 0.094 0.000 0.745 137 L CB -0.531 41.593 42.059 0.107 0.000 0.894 137 L HN 0.291 nan 8.230 nan 0.000 0.432 138 L N -1.070 120.082 121.223 -0.119 0.000 2.017 138 L HA -0.224 4.118 4.340 0.002 0.000 0.208 138 L C 2.823 179.435 176.870 -0.430 0.000 1.073 138 L CA 1.595 56.167 54.840 -0.447 0.000 0.745 138 L CB -0.469 40.921 42.059 -1.115 0.000 0.894 138 L HN 0.164 nan 8.230 nan 0.000 0.432 139 S N -1.600 113.927 115.700 -0.289 0.000 2.355 139 S HA -0.191 4.280 4.470 0.002 0.000 0.222 139 S C 2.003 176.743 174.600 0.233 0.000 1.031 139 S CA 1.877 60.139 58.200 0.103 0.000 0.993 139 S CB -0.239 63.220 63.200 0.432 0.000 0.859 139 S HN 0.506 nan 8.310 nan 0.000 0.453 140 T N 3.039 117.772 114.554 0.298 0.000 2.652 140 T HA -0.025 4.326 4.350 0.002 0.000 0.267 140 T C 1.764 176.523 174.700 0.098 0.000 1.039 140 T CA 1.583 63.824 62.100 0.235 0.000 1.153 140 T CB -0.482 68.459 68.868 0.122 0.000 0.863 140 T HN 0.319 nan 8.240 nan 0.000 0.428 141 L N 0.658 121.908 121.223 0.044 0.000 2.093 141 L HA -0.100 4.241 4.340 0.002 0.000 0.208 141 L C 2.932 179.786 176.870 -0.027 0.000 1.085 141 L CA 1.162 55.992 54.840 -0.016 0.000 0.755 141 L CB -1.188 40.865 42.059 -0.010 0.000 0.904 141 L HN 0.307 nan 8.230 nan 0.000 0.435 142 T N 0.508 115.074 114.554 0.021 0.000 2.708 142 T HA -0.165 4.186 4.350 0.002 0.000 0.266 142 T C 1.996 176.682 174.700 -0.024 0.000 1.037 142 T CA 1.280 63.398 62.100 0.030 0.000 1.146 142 T CB -0.256 68.677 68.868 0.109 0.000 0.865 142 T HN 0.194 nan 8.240 nan 0.000 0.435 143 L N 0.306 121.535 121.223 0.011 0.000 2.093 143 L HA -0.035 4.306 4.340 0.002 0.000 0.208 143 L C 2.451 179.304 176.870 -0.028 0.000 1.085 143 L CA 0.566 55.409 54.840 0.006 0.000 0.755 143 L CB -0.557 41.547 42.059 0.074 0.000 0.904 143 L HN 0.209 nan 8.230 nan 0.000 0.435 144 L N 0.183 121.377 121.223 -0.049 0.000 2.012 144 L HA -0.242 4.099 4.340 0.002 0.000 0.210 144 L C 2.859 179.610 176.870 -0.198 0.000 1.073 144 L CA 2.322 57.079 54.840 -0.138 0.000 0.748 144 L CB -0.736 41.193 42.059 -0.216 0.000 0.891 144 L HN 0.408 nan 8.230 nan 0.000 0.431 145 S N -1.056 114.530 115.700 -0.190 0.000 2.370 145 S HA -0.309 4.162 4.470 0.002 0.000 0.226 145 S C 2.155 176.670 174.600 -0.142 0.000 1.033 145 S CA 1.544 59.630 58.200 -0.190 0.000 1.011 145 S CB -0.715 62.389 63.200 -0.160 0.000 0.852 145 S HN 0.568 nan 8.310 nan 0.000 0.457 146 K N 1.546 121.879 120.400 -0.113 0.000 2.057 146 K HA -0.103 4.218 4.320 0.002 0.000 0.207 146 K C 2.416 178.974 176.600 -0.070 0.000 1.049 146 K CA 1.471 57.705 56.287 -0.089 0.000 0.931 146 K CB -0.238 32.215 32.500 -0.077 0.000 0.714 146 K HN 0.484 nan 8.250 nan 0.000 0.440 147 K N 0.743 121.101 120.400 -0.070 0.000 2.147 147 K HA -0.098 4.223 4.320 0.002 0.000 0.205 147 K C 1.543 178.106 176.600 -0.062 0.000 1.049 147 K CA 1.069 57.324 56.287 -0.054 0.000 0.936 147 K CB -0.006 32.467 32.500 -0.045 0.000 0.722 147 K HN 0.188 nan 8.250 nan 0.000 0.446 148 L N 1.113 122.276 121.223 -0.100 0.000 2.645 148 L HA 0.072 4.413 4.340 0.002 0.000 0.235 148 L C -0.316 176.519 176.870 -0.058 0.000 1.150 148 L CA 0.265 55.051 54.840 -0.091 0.000 0.911 148 L CB -0.742 41.219 42.059 -0.163 0.000 1.077 148 L HN 0.351 nan 8.230 nan 0.000 0.438 149 N N -2.636 116.035 118.700 -0.048 0.000 2.782 149 N HA -0.177 4.565 4.740 0.002 0.000 0.251 149 N C 0.110 175.609 175.510 -0.018 0.000 1.101 149 N CA 0.159 53.195 53.050 -0.023 0.000 0.764 149 N CB -1.713 36.774 38.487 -0.000 0.000 1.122 149 N HN 0.301 nan 8.380 nan 0.000 0.561 150 C N 0.787 120.053 119.300 -0.057 0.000 2.657 150 C HA -0.008 4.453 4.460 0.002 0.000 0.420 150 C C 2.183 177.158 174.990 -0.026 0.000 1.323 150 C CA 0.169 59.150 59.018 -0.062 0.000 1.894 150 C CB -0.908 26.748 27.740 -0.140 0.000 2.681 150 C HN 0.544 nan 8.230 nan 0.000 0.613 151 Y N 1.747 121.970 120.300 -0.129 0.000 2.490 151 Y HA 0.209 4.760 4.550 0.002 0.000 0.285 151 Y C 0.704 176.505 175.900 -0.167 0.000 1.117 151 Y CA 0.452 58.458 58.100 -0.156 0.000 1.262 151 Y CB -0.173 38.156 38.460 -0.219 0.000 1.043 151 Y HN 0.714 nan 8.280 nan 0.000 0.553 152 K N 0.191 120.169 120.400 -0.704 0.000 2.578 152 K HA 0.562 4.883 4.320 0.002 0.000 0.287 152 K C -2.096 174.262 176.600 -0.405 0.000 1.010 152 K CA -0.995 54.950 56.287 -0.571 0.000 0.889 152 K CB 1.886 33.954 32.500 -0.721 0.000 1.514 152 K HN 0.216 nan 8.250 nan 0.000 0.424 153 I N 1.169 121.575 120.570 -0.274 0.000 2.686 153 I HA 0.513 4.684 4.170 0.002 0.000 0.295 153 I C -1.541 174.576 176.117 -0.001 0.000 1.114 153 I CA -0.262 60.956 61.300 -0.136 0.000 1.038 153 I CB 2.527 40.482 38.000 -0.076 0.000 1.238 153 I HN 0.999 nan 8.210 nan 0.000 0.420 154 T N 4.742 119.308 114.554 0.019 0.000 2.883 154 T HA 0.846 5.197 4.350 0.002 0.000 0.296 154 T C -0.958 173.684 174.700 -0.096 0.000 1.117 154 T CA -0.705 61.399 62.100 0.006 0.000 1.006 154 T CB 1.995 70.820 68.868 -0.072 0.000 1.191 154 T HN 0.723 nan 8.240 nan 0.000 0.508 155 L N -2.294 118.800 121.223 -0.214 0.000 2.838 155 L HA 0.872 5.213 4.340 0.002 0.000 0.266 155 L C -1.383 175.249 176.870 -0.396 0.000 1.040 155 L CA -1.066 53.558 54.840 -0.360 0.000 0.906 155 L CB 1.610 43.309 42.059 -0.599 0.000 1.501 155 L HN 0.878 nan 8.230 nan 0.000 0.407 156 E N 0.470 120.407 120.200 -0.440 0.000 2.238 156 E HA 0.723 5.074 4.350 0.002 0.000 0.267 156 E C -1.002 175.404 176.600 -0.323 0.000 0.887 156 E CA -0.609 55.515 56.400 -0.460 0.000 0.769 156 E CB 2.450 31.638 29.700 -0.853 0.000 1.187 156 E HN 1.044 nan 8.360 nan 0.000 0.416 157 C N 0.093 119.274 119.300 -0.198 0.000 3.239 157 C HA 0.622 5.083 4.460 0.002 0.000 0.317 157 C C -0.084 174.912 174.990 0.010 0.000 1.310 157 C CA -1.149 57.834 59.018 -0.058 0.000 1.371 157 C CB -0.033 27.735 27.740 0.046 0.000 1.714 157 C HN 0.866 nan 8.230 nan 0.000 0.473 158 L N 2.001 123.252 121.223 0.048 0.000 2.483 158 L HA 0.223 4.564 4.340 0.002 0.000 0.275 158 L C -1.146 175.761 176.870 0.061 0.000 1.220 158 L CA -0.856 54.014 54.840 0.050 0.000 0.833 158 L CB 0.735 42.820 42.059 0.044 0.000 1.102 158 L HN 0.577 nan 8.230 nan 0.000 0.490 159 P HA -0.223 nan 4.420 nan 0.000 0.217 159 P C 1.128 178.460 177.300 0.054 0.000 1.148 159 P CA 0.984 64.114 63.100 0.050 0.000 0.828 159 P CB 0.001 31.724 31.700 0.038 0.000 0.783 160 Q N -1.127 118.700 119.800 0.045 0.000 2.364 160 Q HA -0.092 4.250 4.340 0.002 0.000 0.207 160 Q C 0.632 176.660 176.000 0.047 0.000 0.970 160 Q CA 1.320 57.145 55.803 0.036 0.000 0.888 160 Q CB -0.810 27.940 28.738 0.020 0.000 0.951 160 Q HN 0.258 nan 8.270 nan 0.000 0.469 161 N N 0.253 119.003 118.700 0.083 0.000 2.236 161 N HA 0.090 4.831 4.740 0.002 0.000 0.196 161 N C 1.418 177.055 175.510 0.212 0.000 1.114 161 N CA 0.052 53.173 53.050 0.117 0.000 0.859 161 N CB 0.592 39.172 38.487 0.155 0.000 0.982 161 N HN -0.003 nan 8.380 nan 0.000 0.493 162 V N 0.464 120.482 119.914 0.175 0.000 2.332 162 V HA -0.190 3.931 4.120 0.002 0.000 0.248 162 V C 2.336 178.520 176.094 0.150 0.000 1.055 162 V CA 2.268 64.680 62.300 0.188 0.000 1.038 162 V CB -1.014 30.874 31.823 0.107 0.000 0.651 162 V HN 0.363 nan 8.190 nan 0.000 0.450 163 G N -1.341 107.510 108.800 0.085 0.000 2.448 163 G HA2 -0.302 3.660 3.960 0.002 0.000 0.219 163 G HA3 -0.302 3.660 3.960 0.002 0.000 0.219 163 G C 1.486 176.375 174.900 -0.019 0.000 1.127 163 G CA 0.848 45.962 45.100 0.024 0.000 0.766 163 G HN 0.502 nan 8.290 nan 0.000 0.552 164 F N 0.667 120.526 119.950 -0.150 0.000 2.084 164 F HA 0.017 4.545 4.527 0.002 0.000 0.296 164 F C 2.351 177.973 175.800 -0.296 0.000 1.111 164 F CA 0.931 58.765 58.000 -0.278 0.000 1.224 164 F CB -0.228 38.526 39.000 -0.410 0.000 0.991 164 F HN 0.176 nan 8.300 nan 0.000 0.471 165 Y N 0.559 120.866 120.300 0.011 0.000 2.373 165 Y HA -0.074 4.477 4.550 0.002 0.000 0.293 165 Y C 2.275 178.165 175.900 -0.016 0.000 1.129 165 Y CA 1.177 59.293 58.100 0.027 0.000 1.226 165 Y CB -0.837 37.622 38.460 -0.003 0.000 1.000 165 Y HN 0.014 nan 8.280 nan 0.000 0.549 166 K N 0.523 120.934 120.400 0.020 0.000 2.218 166 K HA -0.212 4.110 4.320 0.002 0.000 0.205 166 K C 1.733 178.174 176.600 -0.265 0.000 1.046 166 K CA 1.471 57.723 56.287 -0.058 0.000 0.933 166 K CB -0.134 32.330 32.500 -0.061 0.000 0.728 166 K HN 0.310 nan 8.250 nan 0.000 0.454 167 K N -0.275 119.742 120.400 -0.637 0.000 2.283 167 K HA -0.100 4.221 4.320 0.002 0.000 0.202 167 K C 0.687 176.727 176.600 -0.933 0.000 1.048 167 K CA 0.934 56.676 56.287 -0.908 0.000 0.948 167 K CB 0.071 31.781 32.500 -1.317 0.000 0.742 167 K HN 0.163 nan 8.250 nan 0.000 0.458 168 F N -0.678 119.246 119.950 -0.043 0.000 2.654 168 F HA 0.329 4.858 4.527 0.003 0.000 0.303 168 F C 1.137 176.904 175.800 -0.054 0.000 1.099 168 F CA -0.312 57.694 58.000 0.010 0.000 1.270 168 F CB 0.657 39.752 39.000 0.159 0.000 1.024 168 F HN 0.045 nan 8.300 nan 0.000 0.548 169 G N -0.561 108.233 108.800 -0.010 0.000 2.141 169 G HA2 -0.297 3.664 3.960 0.002 0.000 0.231 169 G HA3 -0.297 3.664 3.960 0.002 0.000 0.231 169 G C -0.139 174.676 174.900 -0.142 0.000 0.984 169 G CA -0.605 44.435 45.100 -0.101 0.000 0.660 169 G HN 0.331 nan 8.290 nan 0.000 0.525 170 Y N 1.591 121.905 120.300 0.023 0.000 2.346 170 Y HA 0.512 5.063 4.550 0.002 0.000 0.330 170 Y C 1.329 177.229 175.900 0.000 0.000 1.178 170 Y CA 0.695 58.808 58.100 0.022 0.000 1.331 170 Y CB 1.276 39.781 38.460 0.075 0.000 1.253 170 Y HN 0.315 nan 8.280 nan 0.000 0.529 171 T N -1.635 112.992 114.554 0.122 0.000 2.916 171 T HA 0.588 4.939 4.350 0.002 0.000 0.292 171 T C -0.908 173.833 174.700 0.069 0.000 1.055 171 T CA -1.081 61.061 62.100 0.070 0.000 1.009 171 T CB 1.116 69.996 68.868 0.020 0.000 1.118 171 T HN 0.300 nan 8.240 nan 0.000 0.497 172 V N 2.808 122.751 119.914 0.049 0.000 2.479 172 V HA 0.315 4.436 4.120 0.002 0.000 0.281 172 V C 1.103 177.212 176.094 0.026 0.000 1.031 172 V CA -0.178 62.144 62.300 0.037 0.000 1.038 172 V CB 0.702 32.545 31.823 0.033 0.000 0.981 172 V HN 1.105 nan 8.190 nan 0.000 0.478 173 S N 3.862 119.575 115.700 0.021 0.000 2.603 173 S HA 0.148 4.619 4.470 0.002 0.000 0.268 173 S C 1.157 175.771 174.600 0.023 0.000 1.317 173 S CA -0.525 57.686 58.200 0.019 0.000 1.012 173 S CB 0.937 64.146 63.200 0.015 0.000 0.926 173 S HN 0.764 nan 8.310 nan 0.000 0.539 174 E N 1.636 121.850 120.200 0.024 0.000 2.208 174 E HA -0.004 4.348 4.350 0.002 0.000 0.193 174 E C 0.137 176.756 176.600 0.032 0.000 0.988 174 E CA 0.646 57.061 56.400 0.026 0.000 0.828 174 E CB -0.134 29.581 29.700 0.024 0.000 0.763 174 E HN 0.712 nan 8.360 nan 0.000 0.478 175 E N 1.962 122.183 120.200 0.036 0.000 2.392 175 E HA 0.069 4.420 4.350 0.002 0.000 0.264 175 E C 0.071 176.706 176.600 0.058 0.000 1.024 175 E CA -0.190 56.238 56.400 0.047 0.000 0.903 175 E CB 0.445 30.176 29.700 0.052 0.000 0.963 175 E HN 0.029 nan 8.360 nan 0.000 0.432 176 N N 1.486 120.225 118.700 0.065 0.000 2.513 176 N HA 0.087 4.828 4.740 0.002 0.000 0.274 176 N C -1.012 174.583 175.510 0.142 0.000 1.189 176 N CA -0.163 52.938 53.050 0.085 0.000 0.975 176 N CB 0.540 39.060 38.487 0.055 0.000 1.157 176 N HN 0.404 nan 8.380 nan 0.000 0.465 177 Y N 1.420 121.718 120.300 -0.004 0.000 2.328 177 Y HA 0.428 4.978 4.550 0.001 0.000 0.337 177 Y C -0.625 175.268 175.900 -0.012 0.000 1.008 177 Y CA -0.627 57.468 58.100 -0.009 0.000 1.129 177 Y CB 0.583 39.035 38.460 -0.015 0.000 1.185 177 Y HN 0.363 nan 8.280 nan 0.000 0.476 178 M N 6.524 125.946 119.600 -0.296 0.000 2.456 178 M HA 0.483 4.964 4.480 0.002 0.000 0.324 178 M C -1.310 174.703 176.300 -0.478 0.000 1.124 178 M CA -0.744 54.368 55.300 -0.312 0.000 0.959 178 M CB 1.980 34.497 32.600 -0.139 0.000 1.692 178 M HN 0.774 nan 8.290 nan 0.000 0.444 179 C N 2.370 121.440 119.300 -0.384 0.000 2.797 179 C HA 0.767 5.228 4.460 0.002 0.000 0.306 179 C C -1.068 173.765 174.990 -0.262 0.000 1.207 179 C CA -0.539 58.258 59.018 -0.369 0.000 1.507 179 C CB 2.136 29.632 27.740 -0.406 0.000 2.028 179 C HN 1.054 nan 8.230 nan 0.000 0.475 180 R N 3.958 124.280 120.500 -0.296 0.000 2.476 180 R HA 0.598 4.939 4.340 0.002 0.000 0.305 180 R C -0.802 175.170 176.300 -0.546 0.000 0.965 180 R CA -0.406 55.483 56.100 -0.352 0.000 0.867 180 R CB 0.817 30.923 30.300 -0.324 0.000 1.176 180 R HN 0.858 nan 8.270 nan 0.000 0.447 181 R N 3.725 123.990 120.500 -0.392 0.000 2.312 181 R HA 0.311 4.652 4.340 0.002 0.000 0.311 181 R C -0.630 175.495 176.300 -0.292 0.000 1.004 181 R CA -0.444 55.454 56.100 -0.338 0.000 0.902 181 R CB 0.870 31.083 30.300 -0.144 0.000 1.073 181 R HN 0.335 nan 8.270 nan 0.000 0.457 182 F N 0.000 119.951 119.950 0.002 0.000 2.286 182 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 182 F CA 0.000 58.002 58.000 0.003 0.000 1.383 182 F CB 0.000 39.004 39.000 0.006 0.000 1.145 182 F HN 0.000 nan 8.300 nan 0.000 0.574