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 1ncr_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLPVYVTPGS GQFMTTDDMQ SPCALPWYHP TKEIFIPGEV KNLIEMCQVD DATA SEQUENCE TLIPINSTQS NIGNVSMYTV TLSPQTKLAE EIFAIKVDIA SHPLATTLIG DATA SEQUENCE EIASYFTHWT GSLRFSFMFC GTANTTLKVL LAYTPPGIGK PRSRKEAMLG DATA SEQUENCE THVVWDVGLQ STVSLVVPWI SASQYRFTTP DTYSSAGYIT CWYQTNFVVP DATA SEQUENCE PNTPNTAEML CFVSGCKDFC LRMARDTDLH KQTGPITQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 L N 2.616 123.845 121.223 0.011 0.000 2.477 2 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 2 L C -1.322 175.560 176.870 0.019 0.000 1.157 2 L CA -1.304 53.544 54.840 0.014 0.000 0.889 2 L CB -0.011 42.056 42.059 0.013 0.000 1.158 2 L HN 0.379 nan 8.230 nan 0.000 0.473 3 P HA 0.202 nan 4.420 nan 0.000 0.271 3 P C -1.055 176.272 177.300 0.046 0.000 1.220 3 P CA -0.163 62.956 63.100 0.032 0.000 0.768 3 P CB 1.039 32.758 31.700 0.033 0.000 0.848 4 V N 1.224 121.170 119.914 0.054 0.000 3.001 4 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 4 V C -1.396 174.772 176.094 0.122 0.000 1.099 4 V CA -1.146 61.200 62.300 0.078 0.000 0.989 4 V CB 2.204 34.057 31.823 0.049 0.000 1.040 4 V HN 0.500 nan 8.190 nan 0.000 0.434 5 Y N 2.277 122.578 120.300 0.001 0.000 2.376 5 Y HA 0.688 5.238 4.550 -0.000 0.000 0.326 5 Y C -0.309 175.593 175.900 0.002 0.000 0.970 5 Y CA -0.906 57.195 58.100 0.002 0.000 1.248 5 Y CB 1.469 39.930 38.460 0.002 0.000 1.117 5 Y HN 0.672 nan 8.280 nan 0.000 0.476 6 V N 6.416 126.215 119.914 -0.192 0.000 2.450 6 V HA 0.072 4.192 4.120 -0.000 0.000 0.281 6 V C 0.606 176.603 176.094 -0.163 0.000 1.019 6 V CA 0.439 62.660 62.300 -0.131 0.000 1.062 6 V CB 0.067 31.805 31.823 -0.142 0.000 0.979 6 V HN 0.875 nan 8.190 nan 0.000 0.477 7 T N 4.709 119.286 114.554 0.039 0.000 2.913 7 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 7 T C -2.417 172.309 174.700 0.044 0.000 1.008 7 T CA -2.002 60.166 62.100 0.114 0.000 1.067 7 T CB 1.266 70.227 68.868 0.156 0.000 0.996 7 T HN 0.425 nan 8.240 nan 0.000 0.513 8 P HA 0.310 nan 4.420 nan 0.000 0.265 8 P C 1.162 178.479 177.300 0.029 0.000 1.187 8 P CA 1.158 64.277 63.100 0.031 0.000 0.766 8 P CB 0.184 31.910 31.700 0.044 0.000 0.820 9 G N 1.086 109.897 108.800 0.019 0.000 2.254 9 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 9 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 9 G C 0.476 175.389 174.900 0.022 0.000 1.003 9 G CA -0.041 45.071 45.100 0.020 0.000 0.622 9 G HN 0.597 nan 8.290 nan 0.000 0.507 10 S N 0.599 116.310 115.700 0.017 0.000 2.563 10 S HA 0.400 4.870 4.470 -0.000 0.000 0.284 10 S C 1.762 176.372 174.600 0.017 0.000 1.331 10 S CA 1.525 59.733 58.200 0.015 0.000 1.047 10 S CB 0.857 64.057 63.200 0.000 0.000 0.859 10 S HN 2.163 nan 8.310 nan 0.000 0.514 11 G N 1.203 110.016 108.800 0.022 0.000 2.228 11 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.270 11 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.270 11 G C 0.165 175.095 174.900 0.050 0.000 0.976 11 G CA 0.835 45.951 45.100 0.026 0.000 0.636 11 G HN 0.918 nan 8.290 nan 0.000 0.542 12 Q N -0.597 119.239 119.800 0.059 0.000 2.382 12 Q HA 0.598 4.938 4.340 -0.000 0.000 0.229 12 Q C -0.631 175.468 176.000 0.166 0.000 1.006 12 Q CA -0.701 55.153 55.803 0.085 0.000 0.916 12 Q CB 0.962 29.728 28.738 0.047 0.000 1.235 12 Q HN 0.634 nan 8.270 nan 0.000 0.512 13 F N 2.977 122.923 119.950 -0.007 0.000 2.434 13 F HA 0.423 4.950 4.527 -0.000 0.000 0.355 13 F C -1.390 174.406 175.800 -0.007 0.000 1.115 13 F CA -1.618 56.378 58.000 -0.007 0.000 1.010 13 F CB 1.371 40.366 39.000 -0.008 0.000 1.234 13 F HN 0.697 nan 8.300 nan 0.000 0.439 14 M N 6.319 125.818 119.600 -0.169 0.000 2.101 14 M HA 0.196 4.676 4.480 -0.000 0.000 0.340 14 M C 0.879 176.914 176.300 -0.441 0.000 1.057 14 M CA -0.154 54.950 55.300 -0.327 0.000 0.984 14 M CB 1.483 34.014 32.600 -0.116 0.000 1.560 14 M HN 0.780 nan 8.290 nan 0.000 0.435 15 T N -0.785 113.380 114.554 -0.649 0.000 2.996 15 T HA -0.099 4.251 4.350 -0.000 0.000 0.271 15 T C 1.023 175.653 174.700 -0.116 0.000 1.126 15 T CA 1.739 63.599 62.100 -0.400 0.000 1.103 15 T CB -0.916 67.767 68.868 -0.309 0.000 0.870 15 T HN 0.810 nan 8.240 nan 0.000 0.528 16 T N -0.526 113.965 114.554 -0.104 0.000 3.174 16 T HA 0.235 4.585 4.350 -0.000 0.000 0.269 16 T C 0.090 174.782 174.700 -0.014 0.000 1.017 16 T CA -0.438 61.636 62.100 -0.044 0.000 0.899 16 T CB -0.195 68.642 68.868 -0.051 0.000 1.077 16 T HN 0.581 nan 8.240 nan 0.000 0.552 17 D N 0.959 121.362 120.400 0.006 0.000 2.371 17 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 17 D C -0.470 175.853 176.300 0.038 0.000 1.218 17 D CA -0.402 53.616 54.000 0.029 0.000 0.945 17 D CB 0.490 41.325 40.800 0.059 0.000 1.137 17 D HN 0.125 nan 8.370 nan 0.000 0.464 18 D N -0.006 120.413 120.400 0.032 0.000 2.468 18 D HA 0.181 4.821 4.640 -0.000 0.000 0.272 18 D C -0.851 175.463 176.300 0.023 0.000 1.221 18 D CA -0.562 53.453 54.000 0.026 0.000 0.860 18 D CB 0.051 40.861 40.800 0.016 0.000 1.190 18 D HN 0.243 nan 8.370 nan 0.000 0.509 19 M N 0.243 119.860 119.600 0.029 0.000 2.811 19 M HA 0.466 4.946 4.480 -0.000 0.000 0.303 19 M C 0.303 176.609 176.300 0.009 0.000 1.227 19 M CA -0.726 54.586 55.300 0.020 0.000 0.874 19 M CB 1.067 33.682 32.600 0.026 0.000 1.681 19 M HN 0.099 nan 8.290 nan 0.000 0.500 20 Q N 0.525 120.326 119.800 0.001 0.000 2.215 20 Q HA 0.704 5.044 4.340 -0.000 0.000 0.256 20 Q C -0.806 175.185 176.000 -0.015 0.000 0.972 20 Q CA -0.633 55.165 55.803 -0.008 0.000 0.889 20 Q CB 2.129 30.861 28.738 -0.011 0.000 1.281 20 Q HN 0.822 nan 8.270 nan 0.000 0.456 21 S N -0.203 115.483 115.700 -0.024 0.000 2.537 21 S HA 0.597 5.067 4.470 -0.000 0.000 0.270 21 S C -2.640 171.937 174.600 -0.040 0.000 1.142 21 S CA -1.304 56.876 58.200 -0.033 0.000 0.870 21 S CB 0.849 64.026 63.200 -0.039 0.000 1.112 21 S HN 0.547 nan 8.310 nan 0.000 0.466 22 P HA 0.220 nan 4.420 nan 0.000 0.267 22 P C -0.468 176.799 177.300 -0.055 0.000 1.200 22 P CA -0.225 62.843 63.100 -0.053 0.000 0.772 22 P CB 0.250 31.919 31.700 -0.051 0.000 0.855 23 C N 2.379 121.642 119.300 -0.063 0.000 2.415 23 C HA 0.475 4.935 4.460 -0.000 0.000 0.369 23 C C 1.845 176.802 174.990 -0.054 0.000 1.279 23 C CA 0.183 59.167 59.018 -0.057 0.000 1.886 23 C CB -0.701 27.005 27.740 -0.056 0.000 2.468 23 C HN 0.750 nan 8.230 nan 0.000 0.553 24 A N 5.192 127.983 122.820 -0.049 0.000 2.119 24 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 24 A C 0.871 178.442 177.584 -0.022 0.000 1.153 24 A CA 0.932 52.946 52.037 -0.039 0.000 0.692 24 A CB -0.179 18.793 19.000 -0.046 0.000 0.799 24 A HN 0.841 nan 8.150 nan 0.000 0.458 25 L N 1.883 123.091 121.223 -0.025 0.000 2.599 25 L HA 0.269 4.609 4.340 -0.000 0.000 0.241 25 L C -2.483 174.443 176.870 0.093 0.000 1.207 25 L CA -1.792 53.061 54.840 0.021 0.000 0.987 25 L CB 0.969 42.975 42.059 -0.088 0.000 1.318 25 L HN 0.110 nan 8.230 nan 0.000 0.458 26 P HA -0.088 nan 4.420 nan 0.000 0.269 26 P C 0.297 177.749 177.300 0.252 0.000 1.209 26 P CA 0.303 63.368 63.100 -0.059 0.000 0.776 26 P CB 0.715 32.209 31.700 -0.344 0.000 0.876 27 W N -1.398 119.957 121.300 0.092 0.000 1.839 27 W HA -0.240 4.420 4.660 -0.000 0.000 0.248 27 W C 0.383 176.980 176.519 0.129 0.000 0.999 27 W CA 0.265 57.664 57.345 0.091 0.000 0.444 27 W CB -2.536 26.964 29.460 0.066 0.000 2.008 27 W HN 0.485 nan 8.180 nan 0.000 1.324 28 Y N 2.832 123.267 120.300 0.224 0.000 2.526 28 Y HA 0.220 4.770 4.550 -0.000 0.000 0.330 28 Y C 0.914 176.904 175.900 0.150 0.000 1.156 28 Y CA 0.912 59.109 58.100 0.162 0.000 1.419 28 Y CB 0.227 38.745 38.460 0.096 0.000 1.250 28 Y HN -0.002 nan 8.280 nan 0.000 0.540 29 H N 8.395 127.139 119.070 -0.543 0.000 2.581 29 H HA 0.359 4.915 4.556 -0.000 0.000 0.308 29 H C -2.459 172.518 175.328 -0.586 0.000 1.040 29 H CA -2.227 53.595 56.048 -0.376 0.000 1.231 29 H CB 1.128 30.768 29.762 -0.202 0.000 1.396 29 H HN 0.621 nan 8.280 nan 0.000 0.467 30 P HA 0.003 nan 4.420 nan 0.000 0.268 30 P C -0.276 176.896 177.300 -0.214 0.000 1.208 30 P CA -0.118 62.834 63.100 -0.247 0.000 0.777 30 P CB 0.558 32.189 31.700 -0.117 0.000 0.875 31 T N 2.047 116.573 114.554 -0.047 0.000 2.928 31 T HA 0.059 4.409 4.350 -0.000 0.000 0.305 31 T C 0.455 175.155 174.700 0.001 0.000 1.035 31 T CA -0.289 61.814 62.100 0.004 0.000 1.145 31 T CB -0.044 68.843 68.868 0.031 0.000 0.963 31 T HN 0.422 nan 8.240 nan 0.000 0.545 32 K N 3.019 123.444 120.400 0.041 0.000 2.527 32 K HA 0.036 4.356 4.320 -0.000 0.000 0.278 32 K C 0.058 176.675 176.600 0.027 0.000 0.981 32 K CA -0.106 56.208 56.287 0.045 0.000 1.009 32 K CB 0.676 33.213 32.500 0.062 0.000 0.895 32 K HN 0.607 nan 8.250 nan 0.000 0.493 33 E N 3.899 124.113 120.200 0.024 0.000 2.289 33 E HA 0.180 4.530 4.350 -0.000 0.000 0.278 33 E C -0.204 176.422 176.600 0.043 0.000 1.032 33 E CA -0.752 55.662 56.400 0.024 0.000 0.854 33 E CB 0.625 30.338 29.700 0.021 0.000 1.046 33 E HN 0.614 nan 8.360 nan 0.000 0.409 34 I N 0.709 121.303 120.570 0.040 0.000 2.863 34 I HA 0.468 4.638 4.170 -0.000 0.000 0.311 34 I C -0.428 175.741 176.117 0.087 0.000 1.026 34 I CA -1.196 60.145 61.300 0.069 0.000 1.077 34 I CB 1.118 39.149 38.000 0.052 0.000 1.262 34 I HN 0.422 nan 8.210 nan 0.000 0.461 35 F N 4.775 124.726 119.950 0.002 0.000 2.504 35 F HA 0.553 5.080 4.527 -0.000 0.000 0.369 35 F C -0.641 175.159 175.800 0.000 0.000 1.082 35 F CA -0.226 57.774 58.000 0.001 0.000 1.216 35 F CB 0.314 39.314 39.000 0.000 0.000 1.108 35 F HN 0.257 nan 8.300 nan 0.000 0.554 36 I N 7.937 127.948 120.570 -0.932 0.000 2.466 36 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 36 I C -2.272 173.221 176.117 -1.040 0.000 1.026 36 I CA -2.101 58.755 61.300 -0.740 0.000 1.078 36 I CB 1.834 39.629 38.000 -0.342 0.000 1.249 36 I HN 0.474 nan 8.210 nan 0.000 0.429 37 P HA 0.222 nan 4.420 nan 0.000 0.272 37 P C 0.666 177.830 177.300 -0.226 0.000 1.223 37 P CA 0.299 63.153 63.100 -0.411 0.000 0.784 37 P CB 0.666 32.298 31.700 -0.113 0.000 0.923 38 G N 0.068 108.804 108.800 -0.107 0.000 2.132 38 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.234 38 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.234 38 G C 0.135 174.995 174.900 -0.067 0.000 0.989 38 G CA -0.038 45.022 45.100 -0.068 0.000 0.676 38 G HN 0.715 nan 8.290 nan 0.000 0.522 39 E N 0.110 120.267 120.200 -0.072 0.000 2.413 39 E HA 0.387 4.737 4.350 -0.000 0.000 0.263 39 E C 0.083 176.671 176.600 -0.020 0.000 1.015 39 E CA -0.238 56.133 56.400 -0.049 0.000 0.916 39 E CB 0.676 30.355 29.700 -0.034 0.000 0.947 39 E HN 0.210 nan 8.360 nan 0.000 0.440 40 V N 5.421 125.322 119.914 -0.020 0.000 2.495 40 V HA 0.208 4.328 4.120 -0.000 0.000 0.298 40 V C 0.584 176.675 176.094 -0.005 0.000 1.031 40 V CA -0.554 61.739 62.300 -0.011 0.000 0.871 40 V CB 1.659 33.474 31.823 -0.013 0.000 0.988 40 V HN 0.795 nan 8.190 nan 0.000 0.432 41 K N 2.066 122.467 120.400 0.001 0.000 2.399 41 K HA 0.263 4.583 4.320 -0.000 0.000 0.196 41 K C 0.376 176.980 176.600 0.007 0.000 1.103 41 K CA 0.090 56.380 56.287 0.004 0.000 0.986 41 K CB 0.526 33.031 32.500 0.008 0.000 0.952 41 K HN 0.616 nan 8.250 nan 0.000 0.541 42 N N 0.497 119.202 118.700 0.008 0.000 2.324 42 N HA 0.153 4.893 4.740 -0.000 0.000 0.285 42 N C 0.377 175.897 175.510 0.016 0.000 1.076 42 N CA -0.181 52.877 53.050 0.012 0.000 0.864 42 N CB 1.736 40.227 38.487 0.007 0.000 1.632 42 N HN -0.137 nan 8.380 nan 0.000 0.478 43 L N 2.264 123.505 121.223 0.030 0.000 2.349 43 L HA -0.115 4.225 4.340 -0.000 0.000 0.220 43 L C 2.169 179.062 176.870 0.038 0.000 1.130 43 L CA 0.708 55.574 54.840 0.043 0.000 0.791 43 L CB -0.269 41.845 42.059 0.090 0.000 0.918 43 L HN 0.592 nan 8.230 nan 0.000 0.444 44 I N 0.502 121.088 120.570 0.026 0.000 2.335 44 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 44 I C 2.291 178.423 176.117 0.025 0.000 1.129 44 I CA 1.551 62.878 61.300 0.044 0.000 1.402 44 I CB -0.172 37.846 38.000 0.030 0.000 1.069 44 I HN 0.251 nan 8.210 nan 0.000 0.424 45 E N -0.396 119.811 120.200 0.011 0.000 2.118 45 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 45 E C 2.138 178.731 176.600 -0.012 0.000 0.992 45 E CA 1.717 58.116 56.400 -0.002 0.000 0.804 45 E CB -0.255 29.444 29.700 -0.002 0.000 0.741 45 E HN 0.525 nan 8.360 nan 0.000 0.458 46 M N -0.379 119.218 119.600 -0.005 0.000 2.388 46 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 46 M C 2.079 178.356 176.300 -0.038 0.000 1.088 46 M CA 0.612 55.903 55.300 -0.015 0.000 1.134 46 M CB 0.252 32.853 32.600 0.001 0.000 1.384 46 M HN 0.150 nan 8.290 nan 0.000 0.447 47 C N 0.412 119.693 119.300 -0.032 0.000 2.456 47 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 47 C C 2.259 177.143 174.990 -0.177 0.000 1.427 47 C CA 0.666 59.620 59.018 -0.107 0.000 1.778 47 C CB -1.092 26.632 27.740 -0.027 0.000 1.842 47 C HN 0.545 nan 8.230 nan 0.000 0.531 48 Q N 0.097 119.834 119.800 -0.104 0.000 2.403 48 Q HA 0.144 4.484 4.340 -0.000 0.000 0.203 48 Q C 0.074 176.010 176.000 -0.108 0.000 0.932 48 Q CA 0.343 56.081 55.803 -0.109 0.000 0.945 48 Q CB 0.311 29.012 28.738 -0.061 0.000 1.045 48 Q HN 0.431 nan 8.270 nan 0.000 0.511 49 V N 1.909 121.763 119.914 -0.101 0.000 2.427 49 V HA 0.116 4.236 4.120 -0.000 0.000 0.286 49 V C -0.020 176.018 176.094 -0.094 0.000 1.034 49 V CA -0.833 61.416 62.300 -0.084 0.000 0.893 49 V CB 1.536 33.324 31.823 -0.059 0.000 0.982 49 V HN 0.104 nan 8.190 nan 0.000 0.452 50 D N 3.241 123.594 120.400 -0.078 0.000 2.443 50 D HA 0.382 5.022 4.640 -0.000 0.000 0.239 50 D C 0.384 176.694 176.300 0.017 0.000 1.136 50 D CA 0.501 54.482 54.000 -0.031 0.000 0.879 50 D CB 1.289 42.097 40.800 0.013 0.000 1.195 50 D HN 0.822 nan 8.370 nan 0.000 0.443 51 T N -1.487 113.064 114.554 -0.006 0.000 2.900 51 T HA 0.532 4.882 4.350 -0.000 0.000 0.303 51 T C -0.009 174.601 174.700 -0.151 0.000 1.142 51 T CA -0.989 61.071 62.100 -0.066 0.000 1.007 51 T CB 0.694 69.510 68.868 -0.087 0.000 1.156 51 T HN 0.159 nan 8.240 nan 0.000 0.490 52 L N 1.872 122.923 121.223 -0.287 0.000 2.426 52 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 52 L C 0.137 176.945 176.870 -0.104 0.000 1.169 52 L CA -0.732 53.870 54.840 -0.396 0.000 0.836 52 L CB 0.265 41.954 42.059 -0.616 0.000 1.112 52 L HN 0.556 nan 8.230 nan 0.000 0.465 53 I N 4.795 125.326 120.570 -0.066 0.000 2.315 53 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 53 I C -1.689 174.491 176.117 0.105 0.000 1.006 53 I CA -1.672 59.642 61.300 0.023 0.000 1.265 53 I CB 1.481 39.457 38.000 -0.040 0.000 1.387 53 I HN 0.402 nan 8.210 nan 0.000 0.475 54 P HA 0.076 nan 4.420 nan 0.000 0.228 54 P C 1.049 178.234 177.300 -0.192 0.000 1.748 54 P CA 0.218 63.106 63.100 -0.353 0.000 0.909 54 P CB 0.036 31.467 31.700 -0.448 0.000 1.882 55 I N 0.454 120.953 120.570 -0.120 0.000 2.423 55 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 55 I C 1.031 177.086 176.117 -0.103 0.000 1.151 55 I CA 1.280 62.509 61.300 -0.118 0.000 1.421 55 I CB 0.033 37.915 38.000 -0.197 0.000 1.079 55 I HN -0.005 nan 8.210 nan 0.000 0.431 56 N N 0.501 119.135 118.700 -0.112 0.000 2.451 56 N HA 0.043 4.783 4.740 -0.000 0.000 0.264 56 N C 0.050 175.499 175.510 -0.103 0.000 1.167 56 N CA 0.076 53.078 53.050 -0.080 0.000 0.898 56 N CB -0.093 38.363 38.487 -0.053 0.000 1.176 56 N HN 0.176 nan 8.380 nan 0.000 0.507 57 S N -0.934 114.696 115.700 -0.116 0.000 4.069 57 S HA 0.073 4.543 4.470 -0.000 0.000 0.192 57 S C 0.647 175.203 174.600 -0.074 0.000 1.441 57 S CA -0.727 57.402 58.200 -0.119 0.000 0.994 57 S CB -1.177 61.947 63.200 -0.128 0.000 1.456 57 S HN 0.329 nan 8.310 nan 0.000 0.458 58 T N -1.392 113.126 114.554 -0.060 0.000 2.828 58 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 58 T C 1.062 175.734 174.700 -0.047 0.000 1.019 58 T CA -0.584 61.490 62.100 -0.043 0.000 1.031 58 T CB 0.944 69.793 68.868 -0.031 0.000 1.001 58 T HN 0.421 nan 8.240 nan 0.000 0.531 59 Q N 0.864 120.640 119.800 -0.039 0.000 2.112 59 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 59 Q C 2.225 178.204 176.000 -0.035 0.000 0.987 59 Q CA 2.303 58.083 55.803 -0.038 0.000 0.858 59 Q CB -0.507 28.212 28.738 -0.032 0.000 0.905 59 Q HN 0.923 nan 8.270 nan 0.000 0.420 60 S N -0.552 115.129 115.700 -0.030 0.000 2.481 60 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 60 S C 1.415 175.997 174.600 -0.030 0.000 0.996 60 S CA 0.884 59.069 58.200 -0.026 0.000 0.942 60 S CB -0.050 63.138 63.200 -0.020 0.000 0.768 60 S HN 0.385 nan 8.310 nan 0.000 0.520 61 N N 1.121 119.796 118.700 -0.041 0.000 2.402 61 N HA 0.302 5.042 4.740 -0.000 0.000 0.174 61 N C 0.381 175.850 175.510 -0.068 0.000 1.027 61 N CA 0.086 53.105 53.050 -0.052 0.000 0.891 61 N CB -0.173 38.277 38.487 -0.063 0.000 1.016 61 N HN 0.436 nan 8.380 nan 0.000 0.439 62 I N 0.968 121.494 120.570 -0.074 0.000 2.826 62 I HA -0.089 4.081 4.170 -0.000 0.000 0.295 62 I C 1.403 177.488 176.117 -0.054 0.000 1.213 62 I CA 0.883 62.135 61.300 -0.081 0.000 1.436 62 I CB 0.104 38.062 38.000 -0.069 0.000 1.348 62 I HN 0.348 nan 8.210 nan 0.000 0.570 63 G N 4.007 112.777 108.800 -0.049 0.000 2.159 63 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.227 63 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.227 63 G C -0.135 174.760 174.900 -0.008 0.000 0.986 63 G CA -0.249 44.839 45.100 -0.019 0.000 0.651 63 G HN 0.682 nan 8.290 nan 0.000 0.523 64 N N -0.657 118.033 118.700 -0.017 0.000 2.329 64 N HA 0.435 5.175 4.740 -0.000 0.000 0.282 64 N C 1.607 177.132 175.510 0.024 0.000 1.198 64 N CA 0.139 53.191 53.050 0.004 0.000 0.790 64 N CB 2.140 40.623 38.487 -0.007 0.000 1.579 64 N HN 0.556 nan 8.380 nan 0.000 0.475 65 V N 0.732 120.686 119.914 0.067 0.000 2.594 65 V HA -0.145 3.974 4.120 -0.000 0.000 0.253 65 V C 1.967 178.132 176.094 0.118 0.000 1.069 65 V CA 2.264 64.650 62.300 0.144 0.000 1.082 65 V CB -1.112 30.772 31.823 0.101 0.000 0.680 65 V HN 0.697 nan 8.190 nan 0.000 0.469 66 S N 2.267 117.992 115.700 0.041 0.000 2.465 66 S HA -0.244 4.226 4.470 -0.000 0.000 0.241 66 S C 1.905 176.490 174.600 -0.026 0.000 1.000 66 S CA 1.733 59.944 58.200 0.018 0.000 0.964 66 S CB -0.972 62.230 63.200 0.004 0.000 0.763 66 S HN 0.891 nan 8.310 nan 0.000 0.512 67 M N -1.485 118.054 119.600 -0.103 0.000 2.549 67 M HA 0.145 4.625 4.480 -0.000 0.000 0.260 67 M C 0.955 177.059 176.300 -0.325 0.000 1.076 67 M CA 1.159 56.318 55.300 -0.235 0.000 1.090 67 M CB -0.720 31.674 32.600 -0.344 0.000 1.418 67 M HN 0.185 nan 8.290 nan 0.000 0.486 68 Y N 1.626 121.892 120.300 -0.056 0.000 2.462 68 Y HA 0.234 4.784 4.550 -0.000 0.000 0.261 68 Y C 1.043 176.893 175.900 -0.082 0.000 1.146 68 Y CA 0.076 58.123 58.100 -0.089 0.000 1.283 68 Y CB 0.131 38.525 38.460 -0.111 0.000 1.090 68 Y HN 0.330 nan 8.280 nan 0.000 0.526 69 T N -1.983 112.616 114.554 0.074 0.000 2.912 69 T HA 0.716 5.066 4.350 -0.000 0.000 0.288 69 T C -0.715 174.019 174.700 0.056 0.000 1.030 69 T CA -0.799 61.339 62.100 0.063 0.000 1.020 69 T CB 2.224 71.128 68.868 0.060 0.000 1.056 69 T HN -0.259 nan 8.240 nan 0.000 0.480 70 V N 2.300 122.271 119.914 0.095 0.000 2.448 70 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 70 V C 0.345 176.518 176.094 0.131 0.000 1.025 70 V CA -0.758 61.611 62.300 0.115 0.000 0.859 70 V CB 1.755 33.683 31.823 0.175 0.000 0.988 70 V HN 1.140 nan 8.190 nan 0.000 0.431 71 T N 6.750 121.365 114.554 0.102 0.000 2.856 71 T HA 0.664 5.014 4.350 -0.000 0.000 0.292 71 T C -0.237 174.539 174.700 0.126 0.000 0.980 71 T CA -0.125 62.032 62.100 0.095 0.000 1.091 71 T CB 0.619 69.515 68.868 0.047 0.000 0.936 71 T HN 0.350 nan 8.240 nan 0.000 0.503 72 L N 2.595 123.914 121.223 0.161 0.000 2.333 72 L HA 0.830 5.170 4.340 -0.000 0.000 0.269 72 L C 0.183 176.944 176.870 -0.181 0.000 1.010 72 L CA -0.756 54.217 54.840 0.223 0.000 0.818 72 L CB 2.009 44.375 42.059 0.510 0.000 1.306 72 L HN 0.847 nan 8.230 nan 0.000 0.430 73 S N 0.339 115.812 115.700 -0.379 0.000 2.615 73 S HA 0.525 4.995 4.470 -0.000 0.000 0.268 73 S C -3.160 171.058 174.600 -0.638 0.000 1.146 73 S CA -1.334 56.252 58.200 -1.024 0.000 0.818 73 S CB 1.545 64.451 63.200 -0.491 0.000 1.111 73 S HN 0.234 nan 8.310 nan 0.000 0.465 74 P HA 0.245 nan 4.420 nan 0.000 0.263 74 P C -0.817 176.351 177.300 -0.220 0.000 1.195 74 P CA 0.175 63.187 63.100 -0.147 0.000 0.762 74 P CB 0.270 31.954 31.700 -0.027 0.000 0.799 75 Q N 1.493 121.129 119.800 -0.272 0.000 2.214 75 Q HA 0.286 4.626 4.340 -0.000 0.000 0.251 75 Q C 1.126 177.031 176.000 -0.157 0.000 0.936 75 Q CA -0.090 55.542 55.803 -0.285 0.000 0.894 75 Q CB 1.158 29.608 28.738 -0.480 0.000 1.252 75 Q HN 0.463 nan 8.270 nan 0.000 0.448 76 T N -2.893 111.591 114.554 -0.117 0.000 2.990 76 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 76 T C 0.369 175.034 174.700 -0.059 0.000 1.041 76 T CA 0.157 62.214 62.100 -0.072 0.000 1.010 76 T CB 0.577 69.413 68.868 -0.054 0.000 1.003 76 T HN 0.199 nan 8.240 nan 0.000 0.499 77 K N 1.277 121.637 120.400 -0.066 0.000 2.207 77 K HA 0.599 4.919 4.320 -0.000 0.000 0.255 77 K C -0.688 175.889 176.600 -0.039 0.000 0.941 77 K CA -0.722 55.542 56.287 -0.037 0.000 0.825 77 K CB 2.448 34.938 32.500 -0.017 0.000 1.119 77 K HN 0.161 nan 8.250 nan 0.000 0.430 78 L N 1.290 122.505 121.223 -0.013 0.000 2.453 78 L HA 0.181 4.521 4.340 -0.000 0.000 0.261 78 L C 0.928 177.834 176.870 0.059 0.000 1.179 78 L CA 0.041 54.885 54.840 0.007 0.000 0.813 78 L CB 0.560 42.621 42.059 0.004 0.000 1.110 78 L HN 0.960 nan 8.230 nan 0.000 0.466 79 A N 0.915 123.800 122.820 0.109 0.000 2.748 79 A HA -0.175 4.145 4.320 -0.000 0.000 0.297 79 A C 0.537 178.322 177.584 0.334 0.000 1.508 79 A CA 0.570 52.723 52.037 0.194 0.000 0.799 79 A CB -1.781 17.260 19.000 0.067 0.000 1.011 79 A HN 0.699 nan 8.150 nan 0.000 0.500 80 E N 0.281 120.677 120.200 0.327 0.000 2.404 80 E HA 0.163 4.513 4.350 -0.000 0.000 0.261 80 E C 0.510 177.325 176.600 0.360 0.000 1.074 80 E CA -0.149 56.447 56.400 0.326 0.000 0.917 80 E CB 0.508 30.331 29.700 0.205 0.000 0.965 80 E HN 0.726 nan 8.360 nan 0.000 0.433 81 E N 1.854 122.104 120.200 0.082 0.000 2.313 81 E HA 0.093 4.443 4.350 -0.000 0.000 0.276 81 E C 0.516 176.919 176.600 -0.329 0.000 1.031 81 E CA -0.127 55.947 56.400 -0.544 0.000 0.857 81 E CB 0.587 29.804 29.700 -0.805 0.000 1.040 81 E HN 0.439 nan 8.360 nan 0.000 0.408 82 I N 3.868 124.138 120.570 -0.500 0.000 2.947 82 I HA 0.149 4.319 4.170 -0.000 0.000 0.263 82 I C 0.065 176.109 176.117 -0.121 0.000 1.130 82 I CA 0.091 61.229 61.300 -0.270 0.000 1.448 82 I CB 0.301 38.087 38.000 -0.357 0.000 1.222 82 I HN 0.460 nan 8.210 nan 0.000 0.453 83 F N 0.161 119.935 119.950 -0.293 0.000 2.741 83 F HA 0.814 5.341 4.527 -0.000 0.000 0.311 83 F C -1.567 174.100 175.800 -0.220 0.000 1.149 83 F CA -1.543 56.346 58.000 -0.186 0.000 0.930 83 F CB 1.037 39.992 39.000 -0.074 0.000 1.312 83 F HN -0.221 nan 8.300 nan 0.000 0.450 84 A N 2.511 125.510 122.820 0.299 0.000 2.491 84 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 84 A C -1.417 176.304 177.584 0.228 0.000 1.047 84 A CA -0.207 51.933 52.037 0.172 0.000 0.735 84 A CB 0.926 19.890 19.000 -0.060 0.000 1.281 84 A HN 1.677 nan 8.150 nan 0.000 0.398 85 I N -1.589 119.150 120.570 0.280 0.000 3.095 85 I HA 0.635 4.805 4.170 -0.000 0.000 0.310 85 I C -0.637 175.668 176.117 0.314 0.000 1.196 85 I CA -1.242 60.202 61.300 0.240 0.000 0.985 85 I CB 2.062 40.169 38.000 0.178 0.000 1.250 85 I HN 0.470 nan 8.210 nan 0.000 0.446 86 K N 1.409 121.987 120.400 0.296 0.000 2.202 86 K HA 0.338 4.658 4.320 -0.000 0.000 0.264 86 K C 0.467 177.189 176.600 0.204 0.000 1.010 86 K CA -0.588 55.867 56.287 0.281 0.000 0.940 86 K CB 2.099 34.733 32.500 0.222 0.000 0.983 86 K HN 0.465 nan 8.250 nan 0.000 0.475 87 V N 1.338 121.362 119.914 0.183 0.000 2.788 87 V HA -0.121 3.999 4.120 -0.000 0.000 0.251 87 V C -0.012 176.212 176.094 0.216 0.000 1.068 87 V CA 1.012 63.444 62.300 0.221 0.000 1.090 87 V CB -0.362 31.600 31.823 0.232 0.000 0.710 87 V HN 0.778 nan 8.190 nan 0.000 0.467 88 D N 0.829 121.342 120.400 0.188 0.000 2.661 88 D HA -0.107 4.533 4.640 -0.000 0.000 0.244 88 D C 1.097 177.341 176.300 -0.094 0.000 1.196 88 D CA 0.284 54.361 54.000 0.128 0.000 0.881 88 D CB 0.946 41.850 40.800 0.173 0.000 1.141 88 D HN 0.138 nan 8.370 nan 0.000 0.530 89 I N 2.973 123.265 120.570 -0.462 0.000 2.381 89 I HA -0.276 3.894 4.170 -0.000 0.000 0.255 89 I C 1.799 177.751 176.117 -0.275 0.000 1.140 89 I CA 1.465 62.482 61.300 -0.470 0.000 1.404 89 I CB 0.092 37.608 38.000 -0.807 0.000 1.075 89 I HN 0.470 nan 8.210 nan 0.000 0.433 90 A N -1.105 121.584 122.820 -0.217 0.000 2.503 90 A HA 0.395 4.715 4.320 -0.000 0.000 0.263 90 A C 1.046 178.541 177.584 -0.148 0.000 1.258 90 A CA 0.302 52.254 52.037 -0.141 0.000 0.936 90 A CB -0.519 18.439 19.000 -0.070 0.000 1.070 90 A HN 0.398 nan 8.150 nan 0.000 0.522 91 S N -0.394 115.244 115.700 -0.104 0.000 2.707 91 S HA 0.479 4.949 4.470 -0.000 0.000 0.276 91 S C -0.169 174.324 174.600 -0.180 0.000 1.179 91 S CA -0.576 57.576 58.200 -0.081 0.000 0.992 91 S CB 0.338 63.572 63.200 0.058 0.000 1.030 91 S HN 0.420 nan 8.310 nan 0.000 0.554 92 H N 1.533 120.630 119.070 0.045 0.000 2.525 92 H HA 0.294 4.850 4.556 -0.000 0.000 0.339 92 H C -1.455 173.900 175.328 0.045 0.000 1.109 92 H CA -1.486 54.580 56.048 0.031 0.000 1.352 92 H CB 0.970 30.744 29.762 0.020 0.000 1.461 92 H HN 0.601 nan 8.280 nan 0.000 0.533 93 P HA 0.057 nan 4.420 nan 0.000 0.253 93 P C 1.118 178.428 177.300 0.016 0.000 1.260 93 P CA 0.204 63.354 63.100 0.083 0.000 0.800 93 P CB 0.367 32.089 31.700 0.036 0.000 1.162 94 L N -0.377 120.843 121.223 -0.005 0.000 2.291 94 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 94 L C 2.641 179.452 176.870 -0.099 0.000 1.120 94 L CA 0.869 55.688 54.840 -0.035 0.000 0.799 94 L CB -0.859 41.193 42.059 -0.012 0.000 0.925 94 L HN -0.038 nan 8.230 nan 0.000 0.446 95 A N 0.698 123.406 122.820 -0.187 0.000 1.894 95 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 95 A C 2.289 179.809 177.584 -0.107 0.000 1.237 95 A CA 2.883 54.779 52.037 -0.235 0.000 0.660 95 A CB -1.274 17.396 19.000 -0.549 0.000 0.835 95 A HN 0.509 nan 8.150 nan 0.000 0.461 96 T N -1.628 112.898 114.554 -0.047 0.000 3.160 96 T HA 0.173 4.523 4.350 -0.000 0.000 0.257 96 T C 0.817 175.523 174.700 0.009 0.000 1.147 96 T CA 0.895 62.997 62.100 0.004 0.000 1.064 96 T CB -1.417 67.477 68.868 0.044 0.000 0.949 96 T HN 0.744 nan 8.240 nan 0.000 0.526 97 T N -0.011 114.531 114.554 -0.020 0.000 2.813 97 T HA 0.358 4.708 4.350 -0.000 0.000 0.297 97 T C 1.208 175.884 174.700 -0.040 0.000 1.036 97 T CA -0.781 61.298 62.100 -0.034 0.000 1.044 97 T CB 0.818 69.638 68.868 -0.081 0.000 0.993 97 T HN 0.003 nan 8.240 nan 0.000 0.535 98 L N 1.393 122.588 121.223 -0.047 0.000 2.012 98 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 98 L C 2.325 179.176 176.870 -0.032 0.000 1.073 98 L CA 1.526 56.349 54.840 -0.029 0.000 0.748 98 L CB -0.979 41.057 42.059 -0.038 0.000 0.891 98 L HN 0.874 nan 8.230 nan 0.000 0.431 99 I N -1.197 119.314 120.570 -0.098 0.000 2.394 99 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 99 I C 2.130 178.204 176.117 -0.072 0.000 1.136 99 I CA 1.245 62.467 61.300 -0.129 0.000 1.425 99 I CB -0.443 37.361 38.000 -0.326 0.000 1.079 99 I HN 0.358 nan 8.210 nan 0.000 0.425 100 G N 0.056 108.802 108.800 -0.090 0.000 2.403 100 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 100 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 100 G C 1.486 176.373 174.900 -0.022 0.000 1.154 100 G CA 0.259 45.312 45.100 -0.079 0.000 0.784 100 G HN 0.327 nan 8.290 nan 0.000 0.538 101 E N 0.484 120.686 120.200 0.004 0.000 2.072 101 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 101 E C 2.592 179.276 176.600 0.140 0.000 0.985 101 E CA 0.572 56.995 56.400 0.037 0.000 0.801 101 E CB -0.145 29.591 29.700 0.060 0.000 0.750 101 E HN 0.501 nan 8.360 nan 0.000 0.452 102 I N 1.025 121.715 120.570 0.199 0.000 2.315 102 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 102 I C 2.497 178.868 176.117 0.423 0.000 1.117 102 I CA 0.840 62.351 61.300 0.352 0.000 1.404 102 I CB -0.322 37.833 38.000 0.258 0.000 1.071 102 I HN -0.022 nan 8.210 nan 0.000 0.419 103 A N 0.060 123.046 122.820 0.276 0.000 1.972 103 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 103 A C 2.345 180.081 177.584 0.254 0.000 1.169 103 A CA 1.815 54.021 52.037 0.282 0.000 0.635 103 A CB -0.576 18.507 19.000 0.137 0.000 0.810 103 A HN 0.377 nan 8.150 nan 0.000 0.446 104 S N -1.674 114.097 115.700 0.117 0.000 2.603 104 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 104 S C 0.776 175.309 174.600 -0.112 0.000 0.972 104 S CA 0.453 58.642 58.200 -0.019 0.000 0.935 104 S CB -0.400 62.720 63.200 -0.133 0.000 0.769 104 S HN 0.661 nan 8.310 nan 0.000 0.536 105 Y N -0.071 120.278 120.300 0.081 0.000 2.485 105 Y HA 0.434 4.984 4.550 -0.000 0.000 0.260 105 Y C -0.109 175.510 175.900 -0.468 0.000 1.173 105 Y CA -0.715 57.291 58.100 -0.156 0.000 1.252 105 Y CB 0.163 38.506 38.460 -0.194 0.000 1.123 105 Y HN 0.107 nan 8.280 nan 0.000 0.524 106 F N -2.203 117.837 119.950 0.150 0.000 2.620 106 F HA 0.327 4.854 4.527 -0.000 0.000 0.320 106 F C 1.152 177.010 175.800 0.097 0.000 1.069 106 F CA -0.829 57.230 58.000 0.099 0.000 0.953 106 F CB 1.520 40.579 39.000 0.099 0.000 1.322 106 F HN -0.391 nan 8.300 nan 0.000 0.479 107 T N -2.085 112.601 114.554 0.221 0.000 3.044 107 T HA 0.121 4.471 4.350 -0.000 0.000 0.255 107 T C 0.033 174.986 174.700 0.423 0.000 1.073 107 T CA 0.686 62.913 62.100 0.211 0.000 1.125 107 T CB -0.240 68.628 68.868 0.000 0.000 0.908 107 T HN 0.436 nan 8.240 nan 0.000 0.480 108 H N -0.118 119.125 119.070 0.287 0.000 2.679 108 H HA 0.542 5.098 4.556 -0.000 0.000 0.367 108 H C -0.946 174.565 175.328 0.305 0.000 1.162 108 H CA -1.497 54.680 56.048 0.215 0.000 1.181 108 H CB 1.884 31.616 29.762 -0.051 0.000 1.693 108 H HN 0.318 nan 8.280 nan 0.000 0.538 109 W N 1.103 122.527 121.300 0.206 0.000 3.062 109 W HA 0.648 5.308 4.660 -0.000 0.000 0.336 109 W C -1.765 174.601 176.519 -0.255 0.000 1.224 109 W CA -0.986 56.327 57.345 -0.053 0.000 1.159 109 W CB 1.723 31.174 29.460 -0.015 0.000 1.454 109 W HN 0.643 nan 8.180 nan 0.000 0.569 110 T N 0.025 114.171 114.554 -0.679 0.000 2.749 110 T HA 0.630 4.980 4.350 -0.000 0.000 0.310 110 T C -0.333 173.748 174.700 -1.032 0.000 1.496 110 T CA 0.762 61.822 62.100 -1.733 0.000 1.006 110 T CB 0.846 68.585 68.868 -1.881 0.000 1.457 110 T HN 2.083 nan 8.240 nan 0.000 0.497 111 G N 1.280 109.392 108.800 -1.146 0.000 2.541 111 G HA2 0.147 4.107 3.960 -0.000 0.000 0.686 111 G HA3 0.147 4.107 3.960 -0.000 0.000 0.686 111 G C -0.748 174.333 174.900 0.303 0.000 1.286 111 G CA -0.220 44.741 45.100 -0.233 0.000 0.894 111 G HN 1.064 nan 8.290 nan 0.000 0.575 112 S N -0.303 115.565 115.700 0.281 0.000 2.554 112 S HA 0.706 5.176 4.470 -0.000 0.000 0.278 112 S C 0.492 175.238 174.600 0.242 0.000 1.242 112 S CA -0.577 57.797 58.200 0.288 0.000 1.051 112 S CB 1.160 64.466 63.200 0.177 0.000 0.986 112 S HN 0.635 nan 8.310 nan 0.000 0.502 113 L N 2.524 123.876 121.223 0.215 0.000 2.322 113 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 113 L C 0.344 177.211 176.870 -0.005 0.000 1.036 113 L CA -0.666 54.196 54.840 0.037 0.000 0.807 113 L CB 1.109 43.221 42.059 0.089 0.000 1.226 113 L HN 0.514 nan 8.230 nan 0.000 0.433 114 R N 2.256 122.631 120.500 -0.208 0.000 2.275 114 R HA 0.461 4.800 4.340 -0.000 0.000 0.326 114 R C -1.594 174.529 176.300 -0.295 0.000 0.973 114 R CA -0.398 55.618 56.100 -0.139 0.000 0.854 114 R CB 0.579 30.795 30.300 -0.139 0.000 1.156 114 R HN 0.324 nan 8.270 nan 0.000 0.487 115 F N 1.994 121.918 119.950 -0.042 0.000 2.415 115 F HA 0.410 4.936 4.527 -0.000 0.000 0.348 115 F C 0.202 175.880 175.800 -0.204 0.000 1.119 115 F CA -0.212 57.723 58.000 -0.108 0.000 1.069 115 F CB 2.191 41.237 39.000 0.078 0.000 1.124 115 F HN 0.364 nan 8.300 nan 0.000 0.472 116 S N 3.122 118.635 115.700 -0.311 0.000 2.566 116 S HA 0.780 5.250 4.470 -0.000 0.000 0.298 116 S C -1.336 172.899 174.600 -0.609 0.000 1.083 116 S CA -0.658 57.344 58.200 -0.330 0.000 0.978 116 S CB 1.343 64.347 63.200 -0.328 0.000 1.073 116 S HN 0.318 nan 8.310 nan 0.000 0.491 117 F N 1.466 121.385 119.950 -0.052 0.000 2.557 117 F HA 0.527 5.054 4.527 -0.000 0.000 0.316 117 F C -0.201 175.612 175.800 0.021 0.000 1.141 117 F CA -0.719 57.310 58.000 0.047 0.000 0.922 117 F CB 1.602 40.556 39.000 -0.078 0.000 1.194 117 F HN 0.355 nan 8.300 nan 0.000 0.443 118 M N 4.598 124.507 119.600 0.516 0.000 2.167 118 M HA 0.473 4.953 4.480 -0.000 0.000 0.333 118 M C -1.537 175.145 176.300 0.637 0.000 1.030 118 M CA -0.786 54.816 55.300 0.504 0.000 0.963 118 M CB 1.038 33.891 32.600 0.422 0.000 1.589 118 M HN 0.594 nan 8.290 nan 0.000 0.431 119 F N 4.961 125.265 119.950 0.589 0.000 2.467 119 F HA 0.240 4.767 4.527 -0.000 0.000 0.362 119 F C 0.200 176.149 175.800 0.248 0.000 1.090 119 F CA -0.041 58.197 58.000 0.397 0.000 1.202 119 F CB 0.882 40.017 39.000 0.226 0.000 1.113 119 F HN 0.689 nan 8.300 nan 0.000 0.541 120 C N 5.271 124.339 119.300 -0.386 0.000 2.906 120 C HA 0.332 4.792 4.460 -0.000 0.000 0.274 120 C C 1.506 176.234 174.990 -0.437 0.000 1.257 120 C CA 0.130 58.984 59.018 -0.274 0.000 1.695 120 C CB -1.665 26.003 27.740 -0.121 0.000 1.958 120 C HN 1.005 nan 8.230 nan 0.000 0.619 121 G N 0.910 109.096 108.800 -1.023 0.000 2.570 121 G HA2 0.382 4.342 3.960 -0.000 0.000 0.276 121 G HA3 0.382 4.342 3.960 -0.000 0.000 0.276 121 G C 0.402 175.246 174.900 -0.093 0.000 1.346 121 G CA 0.490 45.288 45.100 -0.503 0.000 1.034 121 G HN 0.452 nan 8.290 nan 0.000 0.512 122 T N -3.268 111.304 114.554 0.030 0.000 2.828 122 T HA 0.424 4.774 4.350 -0.000 0.000 0.290 122 T C 1.668 176.420 174.700 0.087 0.000 1.019 122 T CA 0.494 62.626 62.100 0.052 0.000 1.031 122 T CB 1.262 70.159 68.868 0.047 0.000 1.001 122 T HN 0.971 nan 8.240 nan 0.000 0.531 123 A N 1.533 124.392 122.820 0.064 0.000 2.125 123 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 123 A C 1.946 179.551 177.584 0.036 0.000 1.156 123 A CA 1.319 53.392 52.037 0.061 0.000 0.671 123 A CB -1.005 18.023 19.000 0.045 0.000 0.794 123 A HN 0.899 nan 8.150 nan 0.000 0.459 124 N N -0.891 117.824 118.700 0.024 0.000 2.270 124 N HA 0.078 4.818 4.740 -0.000 0.000 0.198 124 N C -0.588 174.900 175.510 -0.036 0.000 1.117 124 N CA 0.245 53.294 53.050 -0.002 0.000 0.845 124 N CB 0.439 38.928 38.487 0.004 0.000 0.980 124 N HN 0.202 nan 8.380 nan 0.000 0.486 125 T N 0.524 115.057 114.554 -0.034 0.000 2.771 125 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 125 T C 0.459 175.014 174.700 -0.242 0.000 0.954 125 T CA -0.536 61.472 62.100 -0.153 0.000 1.045 125 T CB 1.114 69.930 68.868 -0.087 0.000 0.917 125 T HN 0.132 nan 8.240 nan 0.000 0.484 126 T N 1.224 115.575 114.554 -0.338 0.000 2.950 126 T HA 0.851 5.201 4.350 -0.000 0.000 0.288 126 T C -0.800 173.619 174.700 -0.468 0.000 1.035 126 T CA -0.973 60.913 62.100 -0.356 0.000 1.028 126 T CB 1.552 70.291 68.868 -0.214 0.000 1.109 126 T HN 0.483 nan 8.240 nan 0.000 0.514 127 L N -0.244 120.695 121.223 -0.473 0.000 2.765 127 L HA 0.580 4.920 4.340 -0.000 0.000 0.254 127 L C -1.961 174.666 176.870 -0.406 0.000 0.939 127 L CA -0.534 54.054 54.840 -0.420 0.000 0.949 127 L CB 1.759 43.454 42.059 -0.606 0.000 1.521 127 L HN 0.877 nan 8.230 nan 0.000 0.434 128 K N 3.270 123.537 120.400 -0.221 0.000 2.426 128 K HA 0.846 5.166 4.320 -0.000 0.000 0.254 128 K C -1.670 174.872 176.600 -0.095 0.000 0.936 128 K CA -0.753 55.433 56.287 -0.167 0.000 0.801 128 K CB 2.528 34.989 32.500 -0.065 0.000 1.139 128 K HN 0.411 nan 8.250 nan 0.000 0.424 129 V N 3.629 123.488 119.914 -0.092 0.000 2.962 129 V HA 0.463 4.583 4.120 -0.000 0.000 0.313 129 V C -1.083 175.064 176.094 0.089 0.000 1.099 129 V CA -1.034 61.247 62.300 -0.031 0.000 0.971 129 V CB 2.321 34.085 31.823 -0.099 0.000 1.028 129 V HN 0.635 nan 8.190 nan 0.000 0.430 130 L N 4.481 125.758 121.223 0.090 0.000 2.298 130 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 130 L C -1.258 175.685 176.870 0.122 0.000 1.013 130 L CA -0.335 54.587 54.840 0.138 0.000 0.824 130 L CB 1.054 43.179 42.059 0.110 0.000 1.221 130 L HN 0.550 nan 8.230 nan 0.000 0.418 131 L N 5.671 126.960 121.223 0.111 0.000 2.272 131 L HA 0.755 5.095 4.340 -0.000 0.000 0.289 131 L C -0.074 176.890 176.870 0.157 0.000 1.032 131 L CA -0.197 54.663 54.840 0.033 0.000 0.810 131 L CB 1.579 43.618 42.059 -0.033 0.000 1.205 131 L HN 0.715 nan 8.230 nan 0.000 0.422 132 A N 3.114 126.029 122.820 0.158 0.000 2.401 132 A HA 0.641 4.961 4.320 -0.000 0.000 0.310 132 A C -1.806 175.926 177.584 0.247 0.000 1.075 132 A CA -0.439 51.730 52.037 0.221 0.000 0.746 132 A CB 1.341 20.447 19.000 0.175 0.000 1.277 132 A HN 0.548 nan 8.150 nan 0.000 0.425 133 Y N 1.463 121.837 120.300 0.123 0.000 2.328 133 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 133 Y C -0.420 175.544 175.900 0.106 0.000 0.966 133 Y CA -0.734 57.427 58.100 0.102 0.000 1.136 133 Y CB 1.533 40.049 38.460 0.093 0.000 1.170 133 Y HN 0.506 nan 8.280 nan 0.000 0.470 134 T N 9.806 124.186 114.554 -0.290 0.000 2.781 134 T HA 0.345 4.695 4.350 -0.000 0.000 0.305 134 T C -2.644 171.652 174.700 -0.674 0.000 1.001 134 T CA -1.361 60.531 62.100 -0.347 0.000 0.950 134 T CB 0.873 69.762 68.868 0.036 0.000 0.955 134 T HN 0.457 nan 8.240 nan 0.000 0.471 135 P HA 0.151 nan 4.420 nan 0.000 0.269 135 P C -2.094 175.042 177.300 -0.274 0.000 1.215 135 P CA -1.142 61.625 63.100 -0.554 0.000 0.780 135 P CB -0.160 31.331 31.700 -0.348 0.000 0.898 136 P HA 0.010 nan 4.420 nan 0.000 0.274 136 P C 0.565 177.807 177.300 -0.097 0.000 1.264 136 P CA 0.477 63.487 63.100 -0.149 0.000 0.795 136 P CB 0.104 31.711 31.700 -0.156 0.000 1.064 137 G N -1.176 107.590 108.800 -0.056 0.000 2.141 137 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.231 137 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.231 137 G C -0.152 174.748 174.900 -0.000 0.000 0.984 137 G CA 0.184 45.267 45.100 -0.028 0.000 0.660 137 G HN 0.702 nan 8.290 nan 0.000 0.525 138 I N -0.771 119.816 120.570 0.028 0.000 2.947 138 I HA 0.613 4.783 4.170 -0.000 0.000 0.301 138 I C 0.618 176.819 176.117 0.141 0.000 1.453 138 I CA -0.465 60.869 61.300 0.056 0.000 0.984 138 I CB 1.457 39.474 38.000 0.028 0.000 1.333 138 I HN 0.291 nan 8.210 nan 0.000 0.475 139 G N 3.170 112.041 108.800 0.119 0.000 2.634 139 G HA2 0.269 4.229 3.960 -0.000 0.000 0.255 139 G HA3 0.269 4.229 3.960 -0.000 0.000 0.255 139 G C -0.751 174.213 174.900 0.107 0.000 1.205 139 G CA -0.603 44.580 45.100 0.138 0.000 0.884 139 G HN 0.819 nan 8.290 nan 0.000 0.549 140 K N 0.920 121.215 120.400 -0.175 0.000 2.414 140 K HA 0.200 4.520 4.320 -0.000 0.000 0.272 140 K C -2.286 174.275 176.600 -0.066 0.000 0.993 140 K CA -0.944 55.134 56.287 -0.348 0.000 0.964 140 K CB 0.583 32.589 32.500 -0.823 0.000 0.925 140 K HN 0.215 nan 8.250 nan 0.000 0.487 141 P HA -0.016 nan 4.420 nan 0.000 0.268 141 P C -0.690 176.697 177.300 0.145 0.000 1.204 141 P CA -0.040 63.101 63.100 0.068 0.000 0.768 141 P CB 0.704 32.447 31.700 0.072 0.000 0.842 142 R N 0.880 121.421 120.500 0.069 0.000 2.317 142 R HA 0.159 4.499 4.340 -0.000 0.000 0.208 142 R C 0.685 177.058 176.300 0.122 0.000 0.914 142 R CA 0.153 56.323 56.100 0.117 0.000 1.060 142 R CB 0.136 30.460 30.300 0.041 0.000 1.015 142 R HN 0.669 nan 8.270 nan 0.000 0.498 143 S N -1.629 113.981 115.700 -0.149 0.000 2.615 143 S HA 0.263 4.732 4.470 -0.000 0.000 0.269 143 S C 0.208 173.986 174.600 -1.369 0.000 1.161 143 S CA -1.084 56.788 58.200 -0.547 0.000 0.817 143 S CB 2.317 65.346 63.200 -0.285 0.000 1.131 143 S HN 0.057 nan 8.310 nan 0.000 0.467 144 R N 0.976 120.566 120.500 -1.516 0.000 2.081 144 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 144 R C 2.123 177.940 176.300 -0.804 0.000 1.131 144 R CA 1.699 56.895 56.100 -1.507 0.000 0.960 144 R CB -0.404 29.453 30.300 -0.739 0.000 0.856 144 R HN 0.769 nan 8.270 nan 0.000 0.436 145 K N 0.595 120.687 120.400 -0.513 0.000 2.063 145 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 145 K C 1.893 178.306 176.600 -0.312 0.000 1.048 145 K CA 1.899 57.985 56.287 -0.334 0.000 0.928 145 K CB -0.064 32.303 32.500 -0.223 0.000 0.713 145 K HN 0.263 nan 8.250 nan 0.000 0.442 146 E N -0.444 119.559 120.200 -0.328 0.000 2.106 146 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 146 E C 1.753 178.218 176.600 -0.225 0.000 0.984 146 E CA 0.928 57.191 56.400 -0.228 0.000 0.806 146 E CB -0.036 29.557 29.700 -0.179 0.000 0.750 146 E HN 0.433 nan 8.360 nan 0.000 0.458 147 A N 1.598 124.216 122.820 -0.337 0.000 1.872 147 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 147 A C 2.183 179.620 177.584 -0.246 0.000 1.187 147 A CA 1.381 53.286 52.037 -0.221 0.000 0.614 147 A CB -0.557 18.322 19.000 -0.202 0.000 0.826 147 A HN 0.406 nan 8.150 nan 0.000 0.442 148 M N 0.185 119.541 119.600 -0.406 0.000 2.337 148 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 148 M C 1.410 177.488 176.300 -0.371 0.000 1.067 148 M CA 1.661 56.619 55.300 -0.571 0.000 1.074 148 M CB -0.954 31.335 32.600 -0.519 0.000 1.395 148 M HN 0.413 nan 8.290 nan 0.000 0.431 149 L N -0.155 120.951 121.223 -0.194 0.000 2.465 149 L HA 0.040 4.380 4.340 -0.000 0.000 0.224 149 L C 1.611 178.472 176.870 -0.015 0.000 1.145 149 L CA 0.243 55.034 54.840 -0.083 0.000 0.834 149 L CB -0.889 41.121 42.059 -0.083 0.000 0.944 149 L HN 0.382 nan 8.230 nan 0.000 0.451 150 G N -1.006 107.789 108.800 -0.008 0.000 2.606 150 G HA2 0.254 4.214 3.960 -0.000 0.000 0.262 150 G HA3 0.254 4.214 3.960 -0.000 0.000 0.262 150 G C -0.483 174.519 174.900 0.170 0.000 1.394 150 G CA -0.331 44.785 45.100 0.026 0.000 1.044 150 G HN -0.097 nan 8.290 nan 0.000 0.553 151 T N 1.304 115.943 114.554 0.142 0.000 2.834 151 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 151 T C -0.107 174.770 174.700 0.295 0.000 0.966 151 T CA 0.390 62.617 62.100 0.212 0.000 1.141 151 T CB -0.108 68.933 68.868 0.287 0.000 0.905 151 T HN 0.710 nan 8.240 nan 0.000 0.535 152 H N -0.172 118.959 119.070 0.101 0.000 2.981 152 H HA 0.668 5.224 4.556 -0.000 0.000 0.327 152 H C -2.016 173.365 175.328 0.088 0.000 1.342 152 H CA -1.029 55.077 56.048 0.097 0.000 1.123 152 H CB 0.752 30.554 29.762 0.066 0.000 1.851 152 H HN 0.344 nan 8.280 nan 0.000 0.531 153 V N 1.541 121.538 119.914 0.139 0.000 2.638 153 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 153 V C -0.288 175.917 176.094 0.184 0.000 1.052 153 V CA -0.875 61.474 62.300 0.083 0.000 0.885 153 V CB 1.966 33.843 31.823 0.090 0.000 0.999 153 V HN 0.594 nan 8.190 nan 0.000 0.424 154 V N 4.253 124.270 119.914 0.171 0.000 2.364 154 V HA 0.315 4.435 4.120 -0.000 0.000 0.272 154 V C -0.658 175.578 176.094 0.237 0.000 1.036 154 V CA -0.437 61.982 62.300 0.198 0.000 0.880 154 V CB 1.250 33.166 31.823 0.156 0.000 0.991 154 V HN 0.877 nan 8.190 nan 0.000 0.460 155 W N 6.005 127.319 121.300 0.023 0.000 2.335 155 W HA 0.532 5.192 4.660 -0.000 0.000 0.307 155 W C -0.427 176.082 176.519 -0.015 0.000 1.117 155 W CA -1.469 55.883 57.345 0.013 0.000 1.228 155 W CB 1.079 30.547 29.460 0.014 0.000 1.240 155 W HN 0.622 nan 8.180 nan 0.000 0.468 156 D N 4.801 125.303 120.400 0.171 0.000 2.280 156 D HA 0.295 4.935 4.640 -0.000 0.000 0.236 156 D C -0.983 175.183 176.300 -0.223 0.000 1.082 156 D CA -0.324 53.618 54.000 -0.097 0.000 0.834 156 D CB 1.463 42.265 40.800 0.004 0.000 1.100 156 D HN 0.077 nan 8.370 nan 0.000 0.486 157 V N 3.957 123.548 119.914 -0.539 0.000 2.521 157 V HA 0.644 4.764 4.120 -0.000 0.000 0.286 157 V C 1.203 177.180 176.094 -0.195 0.000 1.034 157 V CA 0.673 62.674 62.300 -0.498 0.000 1.045 157 V CB 0.636 31.918 31.823 -0.903 0.000 0.974 157 V HN 0.765 nan 8.190 nan 0.000 0.480 158 G N 2.776 111.563 108.800 -0.023 0.000 2.793 158 G HA2 0.354 4.314 3.960 -0.000 0.000 0.248 158 G HA3 0.354 4.314 3.960 -0.000 0.000 0.248 158 G C 0.335 175.277 174.900 0.070 0.000 1.198 158 G CA -0.659 44.448 45.100 0.013 0.000 0.865 158 G HN 0.481 nan 8.290 nan 0.000 0.534 159 L N 0.414 121.674 121.223 0.062 0.000 2.043 159 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 159 L C 1.209 178.136 176.870 0.094 0.000 1.075 159 L CA 1.152 56.033 54.840 0.069 0.000 0.752 159 L CB -0.333 41.756 42.059 0.050 0.000 0.891 159 L HN 0.362 nan 8.230 nan 0.000 0.432 160 Q N 0.185 120.050 119.800 0.109 0.000 2.323 160 Q HA 0.050 4.390 4.340 -0.000 0.000 0.257 160 Q C 1.261 177.385 176.000 0.207 0.000 1.022 160 Q CA 0.251 56.129 55.803 0.124 0.000 0.919 160 Q CB 1.295 30.095 28.738 0.104 0.000 1.220 160 Q HN 0.302 nan 8.270 nan 0.000 0.427 161 S N 1.428 117.252 115.700 0.206 0.000 2.423 161 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 161 S C 0.821 175.664 174.600 0.404 0.000 1.014 161 S CA 0.492 58.882 58.200 0.317 0.000 0.965 161 S CB 0.164 63.511 63.200 0.245 0.000 0.785 161 S HN 0.480 nan 8.310 nan 0.000 0.495 162 T N 1.515 116.186 114.554 0.195 0.000 2.888 162 T HA 0.710 5.059 4.350 -0.000 0.000 0.284 162 T C -0.882 173.725 174.700 -0.155 0.000 1.017 162 T CA -0.571 61.542 62.100 0.021 0.000 1.022 162 T CB 1.961 70.759 68.868 -0.116 0.000 1.013 162 T HN 0.152 nan 8.240 nan 0.000 0.465 163 V N 1.484 121.106 119.914 -0.487 0.000 3.001 163 V HA 0.798 4.918 4.120 -0.000 0.000 0.314 163 V C -1.020 174.913 176.094 -0.268 0.000 1.099 163 V CA -0.427 61.555 62.300 -0.529 0.000 0.989 163 V CB 2.546 33.643 31.823 -1.210 0.000 1.040 163 V HN 0.963 nan 8.190 nan 0.000 0.434 164 S N 4.284 119.910 115.700 -0.123 0.000 2.538 164 S HA 0.729 5.199 4.470 -0.000 0.000 0.288 164 S C -1.246 173.404 174.600 0.084 0.000 1.108 164 S CA -0.392 57.807 58.200 -0.002 0.000 0.971 164 S CB 1.579 64.754 63.200 -0.042 0.000 1.041 164 S HN 0.784 nan 8.310 nan 0.000 0.483 165 L N 3.840 125.188 121.223 0.209 0.000 2.333 165 L HA 0.720 5.060 4.340 -0.000 0.000 0.280 165 L C -1.216 175.794 176.870 0.233 0.000 1.004 165 L CA -0.450 54.522 54.840 0.221 0.000 0.820 165 L CB 1.394 43.630 42.059 0.296 0.000 1.247 165 L HN 0.440 nan 8.230 nan 0.000 0.416 166 V N 5.804 125.814 119.914 0.159 0.000 2.439 166 V HA 0.376 4.496 4.120 -0.000 0.000 0.282 166 V C -0.134 176.035 176.094 0.125 0.000 1.039 166 V CA -0.653 61.733 62.300 0.144 0.000 0.913 166 V CB 1.679 33.556 31.823 0.091 0.000 0.983 166 V HN 0.538 nan 8.190 nan 0.000 0.460 167 V N 8.320 128.298 119.914 0.107 0.000 2.304 167 V HA 0.257 4.377 4.120 -0.000 0.000 0.262 167 V C -2.123 173.938 176.094 -0.056 0.000 1.061 167 V CA -1.722 60.478 62.300 -0.167 0.000 0.872 167 V CB 0.995 32.674 31.823 -0.240 0.000 1.077 167 V HN 0.780 nan 8.190 nan 0.000 0.480 168 P HA -0.060 nan 4.420 nan 0.000 0.269 168 P C -0.149 177.247 177.300 0.159 0.000 1.215 168 P CA -0.340 62.833 63.100 0.121 0.000 0.780 168 P CB 0.547 32.328 31.700 0.135 0.000 0.898 169 W N 5.526 126.832 121.300 0.010 0.000 2.659 169 W HA 0.272 4.932 4.660 -0.000 0.000 0.342 169 W C -1.415 175.092 176.519 -0.020 0.000 1.287 169 W CA -0.044 57.279 57.345 -0.036 0.000 1.460 169 W CB -0.110 29.289 29.460 -0.101 0.000 1.503 169 W HN 0.272 nan 8.180 nan 0.000 0.483 170 I N 6.789 127.119 120.570 -0.400 0.000 2.464 170 I HA 0.100 4.270 4.170 -0.000 0.000 0.277 170 I C -0.049 175.693 176.117 -0.624 0.000 1.040 170 I CA -0.096 60.997 61.300 -0.345 0.000 1.153 170 I CB 1.193 39.163 38.000 -0.050 0.000 1.274 170 I HN 0.194 nan 8.210 nan 0.000 0.469 171 S N 3.432 118.651 115.700 -0.800 0.000 2.588 171 S HA 0.708 5.178 4.470 -0.000 0.000 0.275 171 S C 0.621 174.993 174.600 -0.380 0.000 1.130 171 S CA 0.092 57.847 58.200 -0.741 0.000 0.855 171 S CB 1.972 64.395 63.200 -1.295 0.000 1.116 171 S HN 0.578 nan 8.310 nan 0.000 0.472 172 A N 2.232 124.880 122.820 -0.285 0.000 1.872 172 A HA 0.239 4.559 4.320 -0.000 0.000 0.214 172 A C 1.157 178.700 177.584 -0.069 0.000 1.187 172 A CA 1.396 53.346 52.037 -0.144 0.000 0.614 172 A CB -1.089 17.841 19.000 -0.117 0.000 0.826 172 A HN 1.344 nan 8.150 nan 0.000 0.442 173 S N -1.425 114.235 115.700 -0.067 0.000 2.646 173 S HA 0.385 4.855 4.470 -0.000 0.000 0.276 173 S C 0.462 175.141 174.600 0.133 0.000 1.222 173 S CA -0.012 58.211 58.200 0.039 0.000 1.014 173 S CB 1.515 64.754 63.200 0.064 0.000 0.991 173 S HN 0.295 nan 8.310 nan 0.000 0.533 174 Q N 0.385 120.258 119.800 0.123 0.000 2.226 174 Q HA 0.057 4.397 4.340 -0.000 0.000 0.204 174 Q C -0.944 174.911 176.000 -0.242 0.000 0.975 174 Q CA 1.611 57.426 55.803 0.020 0.000 0.866 174 Q CB -0.239 28.482 28.738 -0.028 0.000 0.915 174 Q HN 0.794 nan 8.270 nan 0.000 0.440 175 Y N -1.532 118.742 120.300 -0.044 0.000 2.669 175 Y HA 0.620 5.170 4.550 -0.000 0.000 0.335 175 Y C -0.226 175.578 175.900 -0.160 0.000 1.116 175 Y CA -1.216 56.751 58.100 -0.222 0.000 1.081 175 Y CB 1.617 39.856 38.460 -0.369 0.000 1.297 175 Y HN -0.298 nan 8.280 nan 0.000 0.484 176 R N -0.077 120.367 120.500 -0.092 0.000 2.836 176 R HA 0.523 4.863 4.340 -0.000 0.000 0.269 176 R C -1.808 174.513 176.300 0.036 0.000 1.010 176 R CA -1.064 54.972 56.100 -0.107 0.000 0.930 176 R CB 1.748 31.978 30.300 -0.117 0.000 1.218 176 R HN 0.398 nan 8.270 nan 0.000 0.473 177 F N 0.378 120.520 119.950 0.319 0.000 2.399 177 F HA 0.078 4.605 4.527 -0.000 0.000 0.342 177 F C 1.951 178.073 175.800 0.536 0.000 1.106 177 F CA 0.061 58.310 58.000 0.415 0.000 1.196 177 F CB 1.339 40.528 39.000 0.314 0.000 1.163 177 F HN 0.633 nan 8.300 nan 0.000 0.547 178 T N -2.339 112.637 114.554 0.702 0.000 2.942 178 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 178 T C 1.079 175.962 174.700 0.306 0.000 1.062 178 T CA 0.722 63.104 62.100 0.470 0.000 1.139 178 T CB -0.414 68.653 68.868 0.332 0.000 0.883 178 T HN 0.523 nan 8.240 nan 0.000 0.468 179 T N 3.063 117.797 114.554 0.300 0.000 2.918 179 T HA 0.291 4.641 4.350 -0.000 0.000 0.302 179 T C -2.708 172.111 174.700 0.198 0.000 1.045 179 T CA -1.713 60.495 62.100 0.179 0.000 1.114 179 T CB 0.321 69.250 68.868 0.102 0.000 0.965 179 T HN 0.025 nan 8.240 nan 0.000 0.540 180 P HA 0.144 nan 4.420 nan 0.000 0.250 180 P C -1.235 176.152 177.300 0.144 0.000 1.198 180 P CA 0.299 63.491 63.100 0.153 0.000 1.118 180 P CB -0.049 31.727 31.700 0.128 0.000 1.208 181 D N 1.699 122.216 120.400 0.195 0.000 2.502 181 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 181 D C 1.005 177.431 176.300 0.210 0.000 1.092 181 D CA -0.561 53.555 54.000 0.193 0.000 0.839 181 D CB 1.068 42.022 40.800 0.257 0.000 1.264 181 D HN 0.017 nan 8.370 nan 0.000 0.511 182 T N 2.418 117.077 114.554 0.174 0.000 2.536 182 T HA -0.316 4.034 4.350 -0.000 0.000 0.263 182 T C 1.568 176.378 174.700 0.184 0.000 1.115 182 T CA 1.828 64.025 62.100 0.160 0.000 1.180 182 T CB -0.993 67.961 68.868 0.143 0.000 0.864 182 T HN 0.625 nan 8.240 nan 0.000 0.419 183 Y N 2.972 123.336 120.300 0.106 0.000 2.132 183 Y HA -0.270 4.280 4.550 -0.000 0.000 0.280 183 Y C 2.359 178.315 175.900 0.093 0.000 1.193 183 Y CA 1.703 59.861 58.100 0.097 0.000 1.157 183 Y CB -0.515 38.017 38.460 0.121 0.000 0.966 183 Y HN 0.357 nan 8.280 nan 0.000 0.511 184 S N -0.577 115.177 115.700 0.090 0.000 2.582 184 S HA 0.199 4.669 4.470 -0.000 0.000 0.234 184 S C 0.277 174.917 174.600 0.066 0.000 0.961 184 S CA -0.163 58.025 58.200 -0.019 0.000 0.953 184 S CB -0.940 62.361 63.200 0.169 0.000 0.800 184 S HN 0.381 nan 8.310 nan 0.000 0.471 185 S N 1.202 116.938 115.700 0.060 0.000 2.498 185 S HA 0.564 5.034 4.470 -0.000 0.000 0.281 185 S C 1.006 175.604 174.600 -0.005 0.000 1.265 185 S CA -0.247 57.995 58.200 0.071 0.000 1.071 185 S CB 1.172 64.397 63.200 0.042 0.000 0.894 185 S HN 0.572 nan 8.310 nan 0.000 0.491 186 A N 3.157 126.026 122.820 0.082 0.000 2.238 186 A HA 0.583 4.903 4.320 -0.000 0.000 0.208 186 A C 1.341 178.964 177.584 0.065 0.000 1.177 186 A CA 0.403 52.485 52.037 0.074 0.000 0.804 186 A CB -1.021 18.153 19.000 0.290 0.000 0.823 186 A HN 2.025 nan 8.150 nan 0.000 0.482 187 G N -2.151 106.558 108.800 -0.151 0.000 2.352 187 G HA2 0.155 4.115 3.960 -0.000 0.000 0.324 187 G HA3 0.155 4.115 3.960 -0.000 0.000 0.324 187 G C -0.889 173.747 174.900 -0.439 0.000 1.249 187 G CA -0.478 44.417 45.100 -0.342 0.000 1.053 187 G HN 0.506 nan 8.290 nan 0.000 0.492 188 Y N -1.147 119.279 120.300 0.210 0.000 2.605 188 Y HA 0.794 5.344 4.550 -0.000 0.000 0.343 188 Y C 0.472 176.506 175.900 0.224 0.000 1.036 188 Y CA -1.156 57.057 58.100 0.188 0.000 1.065 188 Y CB 1.940 40.471 38.460 0.118 0.000 1.288 188 Y HN 0.553 nan 8.280 nan 0.000 0.481 189 I N 2.200 122.963 120.570 0.321 0.000 2.418 189 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 189 I C -0.651 175.557 176.117 0.152 0.000 1.008 189 I CA -0.575 60.842 61.300 0.196 0.000 1.104 189 I CB 1.879 39.901 38.000 0.035 0.000 1.264 189 I HN 0.746 nan 8.210 nan 0.000 0.438 190 T N 1.707 116.268 114.554 0.013 0.000 2.924 190 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 190 T C -0.815 173.520 174.700 -0.608 0.000 1.045 190 T CA -0.787 61.138 62.100 -0.291 0.000 1.015 190 T CB 2.119 70.975 68.868 -0.021 0.000 1.103 190 T HN 0.625 nan 8.240 nan 0.000 0.496 191 C N 2.435 121.021 119.300 -1.190 0.000 2.482 191 C HA 0.873 5.333 4.460 -0.000 0.000 0.317 191 C C -1.838 172.600 174.990 -0.920 0.000 1.197 191 C CA -0.677 57.738 59.018 -1.005 0.000 1.432 191 C CB -0.409 26.426 27.740 -1.508 0.000 2.062 191 C HN 0.906 nan 8.230 nan 0.000 0.471 192 W N 3.066 124.177 121.300 -0.314 0.000 2.962 192 W HA 0.509 5.169 4.660 -0.000 0.000 0.341 192 W C -1.020 175.387 176.519 -0.187 0.000 1.155 192 W CA -0.761 56.464 57.345 -0.199 0.000 1.165 192 W CB 0.404 29.797 29.460 -0.111 0.000 1.435 192 W HN 0.541 nan 8.180 nan 0.000 0.546 193 Y N 2.172 122.577 120.300 0.176 0.000 2.496 193 Y HA 0.021 4.571 4.550 -0.000 0.000 0.334 193 Y C 1.640 177.593 175.900 0.087 0.000 1.080 193 Y CA 0.420 58.577 58.100 0.096 0.000 1.355 193 Y CB 0.806 39.312 38.460 0.077 0.000 1.193 193 Y HN 0.475 nan 8.280 nan 0.000 0.523 194 Q N 2.125 122.024 119.800 0.165 0.000 2.089 194 Q HA -0.064 4.276 4.340 -0.000 0.000 0.195 194 Q C 1.412 177.467 176.000 0.093 0.000 0.963 194 Q CA 2.131 57.995 55.803 0.101 0.000 0.834 194 Q CB 0.183 28.959 28.738 0.063 0.000 0.906 194 Q HN 0.850 nan 8.270 nan 0.000 0.452 195 T N -2.782 111.831 114.554 0.100 0.000 3.066 195 T HA 0.399 4.749 4.350 -0.000 0.000 0.176 195 T C 0.064 174.826 174.700 0.103 0.000 0.826 195 T CA 0.068 62.210 62.100 0.069 0.000 1.280 195 T CB -0.109 68.774 68.868 0.025 0.000 2.214 195 T HN 0.216 nan 8.240 nan 0.000 0.399 196 N N -0.820 117.944 118.700 0.106 0.000 3.185 196 N HA 0.379 5.119 4.740 -0.000 0.000 0.238 196 N C -2.404 173.212 175.510 0.176 0.000 1.451 196 N CA -0.936 52.188 53.050 0.124 0.000 0.888 196 N CB 1.207 39.707 38.487 0.021 0.000 1.413 196 N HN 0.428 nan 8.380 nan 0.000 0.511 197 F N 2.225 122.203 119.950 0.046 0.000 2.421 197 F HA 0.635 5.162 4.527 -0.000 0.000 0.358 197 F C -0.944 174.863 175.800 0.012 0.000 1.115 197 F CA -0.197 57.840 58.000 0.062 0.000 1.160 197 F CB 0.261 39.356 39.000 0.158 0.000 1.123 197 F HN 0.147 nan 8.300 nan 0.000 0.508 198 V N 7.099 126.985 119.914 -0.048 0.000 2.656 198 V HA 0.702 4.822 4.120 -0.000 0.000 0.307 198 V C -0.635 175.398 176.094 -0.102 0.000 1.051 198 V CA -0.708 61.595 62.300 0.005 0.000 0.893 198 V CB 1.708 33.518 31.823 -0.022 0.000 0.999 198 V HN 0.756 nan 8.190 nan 0.000 0.426 199 V N 2.386 122.313 119.914 0.023 0.000 3.078 199 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 199 V C -2.846 173.268 176.094 0.033 0.000 1.138 199 V CA -2.073 60.234 62.300 0.012 0.000 1.007 199 V CB 1.667 33.547 31.823 0.096 0.000 1.045 199 V HN 0.715 nan 8.190 nan 0.000 0.432 200 P HA 0.528 nan 4.420 nan 0.000 0.282 200 P C -2.765 174.556 177.300 0.035 0.000 1.287 200 P CA -1.537 61.576 63.100 0.022 0.000 0.792 200 P CB -0.198 31.510 31.700 0.013 0.000 1.163 201 P HA 0.001 nan 4.420 nan 0.000 0.272 201 P C -0.342 176.978 177.300 0.033 0.000 1.240 201 P CA 0.056 63.174 63.100 0.031 0.000 0.791 201 P CB 0.122 31.835 31.700 0.023 0.000 0.978 202 N N -1.957 116.763 118.700 0.034 0.000 2.735 202 N HA -0.109 4.631 4.740 -0.000 0.000 0.248 202 N C -0.723 174.811 175.510 0.041 0.000 1.083 202 N CA 1.184 54.254 53.050 0.033 0.000 0.703 202 N CB -1.895 36.607 38.487 0.025 0.000 1.005 202 N HN 0.475 nan 8.380 nan 0.000 0.550 203 T N 0.904 115.491 114.554 0.055 0.000 2.886 203 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 203 T C -2.370 172.388 174.700 0.096 0.000 1.012 203 T CA -1.038 61.103 62.100 0.069 0.000 0.982 203 T CB 2.930 71.840 68.868 0.069 0.000 1.018 203 T HN -0.084 nan 8.240 nan 0.000 0.451 204 P HA 0.066 nan 4.420 nan 0.000 0.261 204 P C 0.122 177.535 177.300 0.188 0.000 1.173 204 P CA -0.087 63.081 63.100 0.114 0.000 0.760 204 P CB 0.578 32.336 31.700 0.097 0.000 0.783 205 N N 0.803 119.580 118.700 0.128 0.000 2.421 205 N HA 0.016 4.756 4.740 -0.000 0.000 0.201 205 N C 0.526 175.992 175.510 -0.074 0.000 1.198 205 N CA 0.453 53.564 53.050 0.101 0.000 0.838 205 N CB 0.108 38.609 38.487 0.024 0.000 1.011 205 N HN 0.615 nan 8.380 nan 0.000 0.463 206 T N -3.338 111.235 114.554 0.032 0.000 2.843 206 T HA 0.816 5.166 4.350 -0.000 0.000 0.302 206 T C -1.251 173.559 174.700 0.183 0.000 1.232 206 T CA -0.902 61.149 62.100 -0.082 0.000 1.009 206 T CB 2.590 71.421 68.868 -0.062 0.000 1.254 206 T HN -0.009 nan 8.240 nan 0.000 0.504 207 A N 1.038 123.982 122.820 0.207 0.000 2.604 207 A HA 0.775 5.095 4.320 -0.000 0.000 0.295 207 A C -1.189 176.437 177.584 0.069 0.000 1.067 207 A CA -0.897 51.236 52.037 0.159 0.000 0.683 207 A CB 1.535 20.668 19.000 0.222 0.000 1.281 207 A HN 0.757 nan 8.150 nan 0.000 0.407 208 E N 0.456 120.630 120.200 -0.043 0.000 2.250 208 E HA 0.623 4.973 4.350 -0.000 0.000 0.265 208 E C -0.614 175.992 176.600 0.009 0.000 1.033 208 E CA -0.488 55.918 56.400 0.010 0.000 0.888 208 E CB 1.779 31.486 29.700 0.011 0.000 1.151 208 E HN 0.727 nan 8.360 nan 0.000 0.412 209 M N 1.771 121.456 119.600 0.143 0.000 2.326 209 M HA 0.382 4.862 4.480 -0.000 0.000 0.292 209 M C -1.910 174.532 176.300 0.237 0.000 1.081 209 M CA -0.543 54.928 55.300 0.285 0.000 0.919 209 M CB 1.278 34.151 32.600 0.454 0.000 1.634 209 M HN 0.364 nan 8.290 nan 0.000 0.451 210 L N 3.865 125.234 121.223 0.244 0.000 2.322 210 L HA 0.637 4.977 4.340 -0.000 0.000 0.279 210 L C -1.145 175.749 176.870 0.039 0.000 1.036 210 L CA -0.780 54.089 54.840 0.048 0.000 0.807 210 L CB 1.914 43.929 42.059 -0.074 0.000 1.226 210 L HN 0.799 nan 8.230 nan 0.000 0.433 211 C N 2.538 121.708 119.300 -0.217 0.000 2.345 211 C HA 0.674 5.134 4.460 -0.000 0.000 0.323 211 C C -0.282 174.422 174.990 -0.477 0.000 1.276 211 C CA -0.933 57.912 59.018 -0.289 0.000 1.543 211 C CB 0.166 27.812 27.740 -0.157 0.000 2.211 211 C HN 0.404 nan 8.230 nan 0.000 0.493 212 F N 1.680 121.390 119.950 -0.400 0.000 2.575 212 F HA 0.861 5.388 4.527 -0.000 0.000 0.330 212 F C 0.205 175.774 175.800 -0.386 0.000 1.056 212 F CA -1.133 56.679 58.000 -0.313 0.000 0.964 212 F CB 1.114 39.951 39.000 -0.271 0.000 1.258 212 F HN 0.361 nan 8.300 nan 0.000 0.484 213 V N 0.807 120.612 119.914 -0.180 0.000 3.048 213 V HA 0.828 4.948 4.120 -0.000 0.000 0.303 213 V C -1.318 174.559 176.094 -0.361 0.000 1.214 213 V CA -0.210 61.820 62.300 -0.450 0.000 0.984 213 V CB 2.176 33.639 31.823 -0.601 0.000 1.054 213 V HN 1.093 nan 8.190 nan 0.000 0.430 214 S N 3.286 118.721 115.700 -0.442 0.000 2.636 214 S HA 0.812 5.282 4.470 -0.000 0.000 0.266 214 S C -0.399 173.927 174.600 -0.456 0.000 1.147 214 S CA -0.253 57.717 58.200 -0.382 0.000 0.815 214 S CB 1.116 64.165 63.200 -0.252 0.000 1.119 214 S HN 1.729 nan 8.310 nan 0.000 0.470 215 G N -0.542 107.963 108.800 -0.491 0.000 2.410 215 G HA2 0.558 4.518 3.960 -0.000 0.000 0.330 215 G HA3 0.558 4.518 3.960 -0.000 0.000 0.330 215 G C -0.048 174.754 174.900 -0.164 0.000 1.142 215 G CA -0.673 44.139 45.100 -0.480 0.000 0.902 215 G HN 0.953 nan 8.290 nan 0.000 0.491 216 C N 0.188 119.470 119.300 -0.030 0.000 2.480 216 C HA 0.273 4.732 4.460 -0.000 0.000 0.344 216 C C 2.373 177.392 174.990 0.048 0.000 1.380 216 C CA -0.467 58.558 59.018 0.011 0.000 2.386 216 C CB 1.399 29.162 27.740 0.038 0.000 2.210 216 C HN 0.945 nan 8.230 nan 0.000 0.640 217 K N 0.980 121.395 120.400 0.025 0.000 2.286 217 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 217 K C 0.638 177.249 176.600 0.019 0.000 1.045 217 K CA 2.333 58.632 56.287 0.019 0.000 0.935 217 K CB -0.336 32.166 32.500 0.004 0.000 0.737 217 K HN 0.803 nan 8.250 nan 0.000 0.460 218 D N 0.030 120.445 120.400 0.026 0.000 2.349 218 D HA -0.045 4.595 4.640 -0.000 0.000 0.214 218 D C 0.101 176.375 176.300 -0.043 0.000 1.063 218 D CA -0.573 53.408 54.000 -0.031 0.000 0.847 218 D CB -0.370 40.397 40.800 -0.056 0.000 0.933 218 D HN 0.166 nan 8.370 nan 0.000 0.513 219 F N 1.453 121.348 119.950 -0.091 0.000 2.518 219 F HA 0.290 4.817 4.527 -0.000 0.000 0.359 219 F C -0.218 175.522 175.800 -0.100 0.000 1.118 219 F CA -0.447 57.509 58.000 -0.074 0.000 1.287 219 F CB 0.752 39.736 39.000 -0.027 0.000 1.132 219 F HN 0.088 nan 8.300 nan 0.000 0.587 220 C N 7.465 126.244 119.300 -0.868 0.000 3.181 220 C HA 0.626 5.086 4.460 -0.000 0.000 0.362 220 C C -1.347 173.253 174.990 -0.649 0.000 1.125 220 C CA -1.069 57.595 59.018 -0.589 0.000 1.265 220 C CB 0.287 27.832 27.740 -0.325 0.000 1.632 220 C HN 0.853 nan 8.230 nan 0.000 0.525 221 L N 4.175 125.086 121.223 -0.519 0.000 2.330 221 L HA 0.791 5.131 4.340 -0.000 0.000 0.271 221 L C -0.061 176.587 176.870 -0.371 0.000 1.013 221 L CA -0.624 53.928 54.840 -0.480 0.000 0.816 221 L CB 1.837 43.385 42.059 -0.851 0.000 1.287 221 L HN 0.721 nan 8.230 nan 0.000 0.435 222 R N 2.466 122.912 120.500 -0.091 0.000 2.707 222 R HA 0.510 4.850 4.340 -0.000 0.000 0.272 222 R C -1.107 175.288 176.300 0.158 0.000 1.011 222 R CA -0.799 55.316 56.100 0.025 0.000 0.893 222 R CB 1.902 32.139 30.300 -0.106 0.000 1.233 222 R HN 0.701 nan 8.270 nan 0.000 0.464 223 M N 2.662 122.337 119.600 0.124 0.000 3.958 223 M HA -0.163 4.316 4.480 -0.000 0.000 0.158 223 M C -1.224 175.109 176.300 0.055 0.000 1.517 223 M CA 0.596 55.901 55.300 0.008 0.000 1.070 223 M CB -0.445 31.994 32.600 -0.269 0.000 1.339 223 M HN 0.779 nan 8.290 nan 0.000 0.286 224 A N 5.352 128.152 122.820 -0.032 0.000 2.540 224 A HA 0.528 4.848 4.320 -0.000 0.000 0.239 224 A C 0.351 177.806 177.584 -0.215 0.000 1.061 224 A CA 0.948 52.756 52.037 -0.381 0.000 0.758 224 A CB 0.297 19.094 19.000 -0.338 0.000 0.991 224 A HN 0.852 nan 8.150 nan 0.000 0.502 225 R N 1.608 121.978 120.500 -0.217 0.000 2.739 225 R HA 0.482 4.822 4.340 -0.000 0.000 0.271 225 R C -1.676 174.607 176.300 -0.028 0.000 1.010 225 R CA -0.964 55.084 56.100 -0.087 0.000 0.897 225 R CB 1.015 31.286 30.300 -0.048 0.000 1.236 225 R HN 0.499 nan 8.270 nan 0.000 0.466 226 D N 1.179 121.574 120.400 -0.010 0.000 2.372 226 D HA 0.057 4.697 4.640 -0.000 0.000 0.243 226 D C -0.368 175.873 176.300 -0.097 0.000 1.121 226 D CA 0.428 54.438 54.000 0.016 0.000 0.898 226 D CB 1.778 42.589 40.800 0.018 0.000 1.202 226 D HN 0.427 nan 8.370 nan 0.000 0.428 227 T N 0.210 114.612 114.554 -0.253 0.000 2.910 227 T HA 0.065 4.415 4.350 -0.000 0.000 0.293 227 T C 0.627 175.234 174.700 -0.154 0.000 1.015 227 T CA -0.683 61.193 62.100 -0.374 0.000 1.094 227 T CB 0.574 68.972 68.868 -0.784 0.000 0.968 227 T HN 0.367 nan 8.240 nan 0.000 0.521 228 D N 3.812 124.145 120.400 -0.112 0.000 2.402 228 D HA 0.045 4.685 4.640 -0.000 0.000 0.216 228 D C 1.283 177.570 176.300 -0.023 0.000 1.128 228 D CA -0.062 53.911 54.000 -0.044 0.000 0.833 228 D CB -0.014 40.773 40.800 -0.022 0.000 0.971 228 D HN 0.459 nan 8.370 nan 0.000 0.503 229 L N -0.061 121.137 121.223 -0.042 0.000 2.628 229 L HA 0.183 4.523 4.340 -0.000 0.000 0.229 229 L C 0.262 177.179 176.870 0.079 0.000 1.137 229 L CA 0.156 55.001 54.840 0.008 0.000 0.909 229 L CB -0.228 41.815 42.059 -0.026 0.000 1.137 229 L HN 0.203 nan 8.230 nan 0.000 0.470 230 H N 1.037 120.079 119.070 -0.046 0.000 3.085 230 H HA 0.355 4.911 4.556 -0.000 0.000 0.356 230 H C -1.532 173.788 175.328 -0.014 0.000 1.178 230 H CA -0.588 55.449 56.048 -0.019 0.000 1.214 230 H CB 2.178 31.936 29.762 -0.006 0.000 1.881 230 H HN 0.095 nan 8.280 nan 0.000 0.538 231 K N 2.747 122.842 120.400 -0.508 0.000 2.469 231 K HA 0.453 4.773 4.320 -0.000 0.000 0.268 231 K C -1.291 175.150 176.600 -0.266 0.000 1.027 231 K CA -1.110 55.033 56.287 -0.239 0.000 0.893 231 K CB 2.602 35.018 32.500 -0.140 0.000 1.460 231 K HN 0.408 nan 8.250 nan 0.000 0.449 232 Q N 1.079 120.825 119.800 -0.091 0.000 2.294 232 Q HA 0.183 4.523 4.340 -0.000 0.000 0.264 232 Q C -0.863 175.117 176.000 -0.033 0.000 0.992 232 Q CA -0.431 55.346 55.803 -0.044 0.000 0.747 232 Q CB 1.694 30.445 28.738 0.021 0.000 1.262 232 Q HN 0.870 nan 8.270 nan 0.000 0.452 233 T N -0.194 114.337 114.554 -0.039 0.000 3.105 233 T HA 0.536 4.885 4.350 -0.000 0.000 0.253 233 T C 0.452 175.142 174.700 -0.016 0.000 1.047 233 T CA 0.272 62.356 62.100 -0.028 0.000 0.944 233 T CB 0.624 69.472 68.868 -0.034 0.000 1.016 233 T HN 0.514 nan 8.240 nan 0.000 0.544 234 G N 1.654 110.448 108.800 -0.010 0.000 2.550 234 G HA2 0.605 4.565 3.960 -0.000 0.000 0.293 234 G HA3 0.605 4.565 3.960 -0.000 0.000 0.293 234 G C -3.261 171.641 174.900 0.003 0.000 1.402 234 G CA -1.229 43.869 45.100 -0.004 0.000 0.784 234 G HN 0.060 nan 8.290 nan 0.000 0.482 235 P HA 0.386 nan 4.420 nan 0.000 0.275 235 P C -0.528 176.779 177.300 0.011 0.000 1.227 235 P CA -0.122 62.983 63.100 0.009 0.000 0.781 235 P CB 1.436 33.140 31.700 0.007 0.000 0.906 236 I N 2.972 123.551 120.570 0.016 0.000 2.297 236 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 236 I C 1.367 177.492 176.117 0.014 0.000 1.033 236 I CA -0.199 61.112 61.300 0.019 0.000 1.253 236 I CB 0.955 38.972 38.000 0.028 0.000 1.396 236 I HN 0.394 nan 8.210 nan 0.000 0.476 237 T N 2.024 116.585 114.554 0.011 0.000 2.936 237 T HA 0.386 4.736 4.350 -0.000 0.000 0.282 237 T C -0.178 174.527 174.700 0.008 0.000 1.003 237 T CA -0.687 61.419 62.100 0.008 0.000 1.005 237 T CB 1.940 70.812 68.868 0.006 0.000 1.097 237 T HN 0.568 nan 8.240 nan 0.000 0.532 238 Q N 0.000 119.804 119.800 0.006 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 238 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481