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 1c8m_1_3 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 45.105 45.100 0.008 0.000 0.502 2 L N 2.682 123.912 121.223 0.011 0.000 2.477 2 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 2 L C -1.366 175.516 176.870 0.020 0.000 1.157 2 L CA -1.265 53.584 54.840 0.014 0.000 0.889 2 L CB 0.053 42.121 42.059 0.014 0.000 1.158 2 L HN 0.364 nan 8.230 nan 0.000 0.473 3 P HA 0.203 nan 4.420 nan 0.000 0.271 3 P C -1.043 176.285 177.300 0.047 0.000 1.220 3 P CA -0.186 62.934 63.100 0.033 0.000 0.768 3 P CB 1.016 32.736 31.700 0.033 0.000 0.848 4 V N 1.284 121.232 119.914 0.057 0.000 3.001 4 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 4 V C -1.335 174.837 176.094 0.130 0.000 1.099 4 V CA -1.160 61.188 62.300 0.080 0.000 0.989 4 V CB 2.238 34.091 31.823 0.050 0.000 1.040 4 V HN 0.502 nan 8.190 nan 0.000 0.434 5 Y N 1.851 122.152 120.300 0.002 0.000 2.363 5 Y HA 0.691 5.241 4.550 -0.000 0.000 0.325 5 Y C -0.387 175.515 175.900 0.003 0.000 0.984 5 Y CA -0.831 57.271 58.100 0.002 0.000 1.248 5 Y CB 1.551 40.012 38.460 0.002 0.000 1.116 5 Y HN 0.676 nan 8.280 nan 0.000 0.470 6 V N 6.230 125.996 119.914 -0.248 0.000 2.485 6 V HA 0.105 4.225 4.120 -0.000 0.000 0.287 6 V C 0.581 176.526 176.094 -0.248 0.000 1.022 6 V CA 0.355 62.548 62.300 -0.178 0.000 1.067 6 V CB 0.367 32.095 31.823 -0.159 0.000 0.967 6 V HN 0.876 nan 8.190 nan 0.000 0.479 7 T N 4.465 118.997 114.554 -0.037 0.000 2.918 7 T HA 0.510 4.860 4.350 -0.000 0.000 0.283 7 T C -2.516 172.187 174.700 0.005 0.000 1.001 7 T CA -2.096 60.029 62.100 0.041 0.000 1.041 7 T CB 1.347 70.289 68.868 0.122 0.000 1.028 7 T HN 0.421 nan 8.240 nan 0.000 0.511 8 P HA 0.346 nan 4.420 nan 0.000 0.266 8 P C 1.113 178.423 177.300 0.017 0.000 1.195 8 P CA 1.067 64.176 63.100 0.014 0.000 0.768 8 P CB 0.338 32.056 31.700 0.030 0.000 0.838 9 G N 1.301 110.107 108.800 0.010 0.000 2.284 9 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 9 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 9 G C 0.389 175.298 174.900 0.016 0.000 1.009 9 G CA -0.149 44.960 45.100 0.014 0.000 0.625 9 G HN 0.574 nan 8.290 nan 0.000 0.501 10 S N 0.818 116.523 115.700 0.008 0.000 2.552 10 S HA 0.404 4.874 4.470 -0.000 0.000 0.289 10 S C 1.692 176.297 174.600 0.009 0.000 1.304 10 S CA 1.583 59.787 58.200 0.006 0.000 1.063 10 S CB 0.925 64.118 63.200 -0.012 0.000 0.848 10 S HN 2.178 nan 8.310 nan 0.000 0.499 11 G N 1.620 110.431 108.800 0.017 0.000 2.234 11 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.260 11 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.260 11 G C 0.179 175.107 174.900 0.047 0.000 0.987 11 G CA 0.542 45.656 45.100 0.023 0.000 0.625 11 G HN 0.893 nan 8.290 nan 0.000 0.532 12 Q N -0.510 119.324 119.800 0.057 0.000 2.407 12 Q HA 0.624 4.964 4.340 -0.000 0.000 0.214 12 Q C -0.590 175.510 176.000 0.168 0.000 1.043 12 Q CA -0.574 55.279 55.803 0.084 0.000 0.983 12 Q CB 0.967 29.733 28.738 0.046 0.000 1.211 12 Q HN 0.708 nan 8.270 nan 0.000 0.564 13 F N 1.701 121.647 119.950 -0.007 0.000 2.500 13 F HA 0.451 4.978 4.527 -0.000 0.000 0.349 13 F C -1.380 174.416 175.800 -0.006 0.000 1.127 13 F CA -1.473 56.523 58.000 -0.007 0.000 0.998 13 F CB 1.330 40.325 39.000 -0.008 0.000 1.237 13 F HN 0.571 nan 8.300 nan 0.000 0.439 14 M N 5.530 125.036 119.600 -0.156 0.000 2.129 14 M HA 0.147 4.627 4.480 -0.000 0.000 0.348 14 M C 1.215 177.263 176.300 -0.420 0.000 1.116 14 M CA -0.206 54.917 55.300 -0.296 0.000 1.022 14 M CB 1.999 34.541 32.600 -0.096 0.000 1.599 14 M HN 0.789 nan 8.290 nan 0.000 0.449 15 T N -1.840 112.365 114.554 -0.582 0.000 2.977 15 T HA -0.081 4.269 4.350 -0.000 0.000 0.271 15 T C 1.187 175.829 174.700 -0.096 0.000 1.105 15 T CA 1.660 63.535 62.100 -0.375 0.000 1.116 15 T CB -0.666 68.023 68.868 -0.300 0.000 0.878 15 T HN 0.780 nan 8.240 nan 0.000 0.509 16 T N -0.315 114.186 114.554 -0.088 0.000 3.134 16 T HA 0.219 4.569 4.350 -0.000 0.000 0.260 16 T C 0.204 174.902 174.700 -0.004 0.000 1.027 16 T CA -0.364 61.716 62.100 -0.033 0.000 0.913 16 T CB -0.335 68.507 68.868 -0.042 0.000 1.046 16 T HN 0.580 nan 8.240 nan 0.000 0.553 17 D N 1.119 121.528 120.400 0.015 0.000 2.352 17 D HA 0.224 4.864 4.640 -0.000 0.000 0.238 17 D C -0.293 176.031 176.300 0.040 0.000 1.286 17 D CA -0.284 53.737 54.000 0.035 0.000 0.923 17 D CB 0.309 41.148 40.800 0.066 0.000 1.146 17 D HN 0.138 nan 8.370 nan 0.000 0.471 18 D N -0.152 120.268 120.400 0.033 0.000 2.552 18 D HA 0.169 4.809 4.640 -0.000 0.000 0.285 18 D C -0.878 175.436 176.300 0.023 0.000 1.206 18 D CA -0.543 53.472 54.000 0.026 0.000 0.826 18 D CB -0.023 40.786 40.800 0.016 0.000 1.179 18 D HN 0.304 nan 8.370 nan 0.000 0.508 19 M N 0.062 119.678 119.600 0.027 0.000 2.811 19 M HA 0.464 4.943 4.480 -0.000 0.000 0.303 19 M C 0.276 176.580 176.300 0.008 0.000 1.227 19 M CA -0.767 54.544 55.300 0.018 0.000 0.874 19 M CB 1.290 33.904 32.600 0.023 0.000 1.681 19 M HN 0.049 nan 8.290 nan 0.000 0.500 20 Q N 0.513 120.313 119.800 -0.000 0.000 2.248 20 Q HA 0.712 5.052 4.340 -0.000 0.000 0.263 20 Q C -0.859 175.132 176.000 -0.016 0.000 1.007 20 Q CA -0.715 55.082 55.803 -0.009 0.000 0.877 20 Q CB 2.205 30.936 28.738 -0.011 0.000 1.315 20 Q HN 0.816 nan 8.270 nan 0.000 0.454 21 S N -0.374 115.311 115.700 -0.025 0.000 2.550 21 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 21 S C -2.651 171.925 174.600 -0.040 0.000 1.145 21 S CA -1.285 56.894 58.200 -0.034 0.000 0.852 21 S CB 0.739 63.914 63.200 -0.041 0.000 1.119 21 S HN 0.551 nan 8.310 nan 0.000 0.465 22 P HA 0.229 nan 4.420 nan 0.000 0.267 22 P C -0.553 176.714 177.300 -0.054 0.000 1.200 22 P CA -0.229 62.840 63.100 -0.052 0.000 0.772 22 P CB 0.222 31.892 31.700 -0.050 0.000 0.855 23 C N 2.188 121.451 119.300 -0.062 0.000 2.347 23 C HA 0.494 4.954 4.460 -0.000 0.000 0.353 23 C C 1.851 176.809 174.990 -0.054 0.000 1.273 23 C CA 0.162 59.145 59.018 -0.058 0.000 1.861 23 C CB -0.679 27.026 27.740 -0.058 0.000 2.420 23 C HN 0.750 nan 8.230 nan 0.000 0.542 24 A N 5.310 128.099 122.820 -0.052 0.000 2.121 24 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 24 A C 0.807 178.374 177.584 -0.029 0.000 1.154 24 A CA 1.012 53.023 52.037 -0.042 0.000 0.679 24 A CB -0.213 18.757 19.000 -0.050 0.000 0.795 24 A HN 0.844 nan 8.150 nan 0.000 0.458 25 L N 1.726 122.929 121.223 -0.035 0.000 2.445 25 L HA 0.298 4.637 4.340 -0.000 0.000 0.252 25 L C -2.507 174.412 176.870 0.083 0.000 1.105 25 L CA -1.868 52.978 54.840 0.010 0.000 0.943 25 L CB 1.013 43.007 42.059 -0.108 0.000 1.277 25 L HN 0.081 nan 8.230 nan 0.000 0.465 26 P HA -0.062 nan 4.420 nan 0.000 0.271 26 P C 0.378 177.821 177.300 0.237 0.000 1.233 26 P CA 0.115 63.192 63.100 -0.038 0.000 0.789 26 P CB 0.628 32.154 31.700 -0.291 0.000 0.951 27 W N -2.820 118.535 121.300 0.092 0.000 2.339 27 W HA -0.252 4.408 4.660 -0.000 0.000 0.256 27 W C 0.459 177.057 176.519 0.131 0.000 1.007 27 W CA 0.508 57.908 57.345 0.092 0.000 0.496 27 W CB -2.523 26.976 29.460 0.065 0.000 2.019 27 W HN 0.486 nan 8.180 nan 0.000 1.430 28 Y N 2.334 122.767 120.300 0.222 0.000 2.442 28 Y HA 0.228 4.778 4.550 -0.000 0.000 0.330 28 Y C 0.899 176.894 175.900 0.158 0.000 1.129 28 Y CA 0.767 58.966 58.100 0.165 0.000 1.365 28 Y CB 0.286 38.805 38.460 0.099 0.000 1.233 28 Y HN 0.004 nan 8.280 nan 0.000 0.529 29 H N 8.220 126.979 119.070 -0.518 0.000 2.595 29 H HA 0.364 4.920 4.556 -0.000 0.000 0.313 29 H C -2.492 172.518 175.328 -0.530 0.000 1.023 29 H CA -2.230 53.611 56.048 -0.344 0.000 1.218 29 H CB 1.167 30.812 29.762 -0.195 0.000 1.403 29 H HN 0.628 nan 8.280 nan 0.000 0.477 30 P HA 0.004 nan 4.420 nan 0.000 0.268 30 P C -0.278 176.842 177.300 -0.300 0.000 1.208 30 P CA -0.119 62.820 63.100 -0.269 0.000 0.777 30 P CB 0.571 32.195 31.700 -0.127 0.000 0.875 31 T N 2.041 116.538 114.554 -0.096 0.000 2.934 31 T HA 0.054 4.404 4.350 -0.000 0.000 0.306 31 T C 0.474 175.147 174.700 -0.044 0.000 1.042 31 T CA -0.284 61.793 62.100 -0.039 0.000 1.145 31 T CB -0.033 68.839 68.868 0.007 0.000 0.982 31 T HN 0.422 nan 8.240 nan 0.000 0.544 32 K N 2.874 123.275 120.400 0.003 0.000 2.485 32 K HA 0.075 4.395 4.320 -0.000 0.000 0.277 32 K C 0.040 176.647 176.600 0.012 0.000 0.990 32 K CA -0.253 56.044 56.287 0.018 0.000 0.994 32 K CB 0.736 33.267 32.500 0.052 0.000 0.906 32 K HN 0.590 nan 8.250 nan 0.000 0.488 33 E N 3.917 124.124 120.200 0.013 0.000 2.223 33 E HA 0.114 4.463 4.350 -0.000 0.000 0.282 33 E C -0.045 176.579 176.600 0.040 0.000 1.046 33 E CA -0.611 55.800 56.400 0.018 0.000 0.857 33 E CB 0.524 30.234 29.700 0.016 0.000 1.055 33 E HN 0.596 nan 8.360 nan 0.000 0.409 34 I N 0.984 121.577 120.570 0.038 0.000 2.918 34 I HA 0.454 4.624 4.170 -0.000 0.000 0.316 34 I C -0.301 175.872 176.117 0.095 0.000 1.001 34 I CA -1.058 60.284 61.300 0.070 0.000 1.142 34 I CB 0.884 38.916 38.000 0.054 0.000 1.356 34 I HN 0.405 nan 8.210 nan 0.000 0.524 35 F N 3.855 123.805 119.950 -0.000 0.000 2.427 35 F HA 0.634 5.161 4.527 -0.000 0.000 0.352 35 F C -0.705 175.094 175.800 -0.002 0.000 1.100 35 F CA -0.282 57.717 58.000 -0.002 0.000 1.191 35 F CB 0.577 39.576 39.000 -0.002 0.000 1.128 35 F HN 0.258 nan 8.300 nan 0.000 0.533 36 I N 7.555 127.596 120.570 -0.881 0.000 2.466 36 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 36 I C -2.281 173.253 176.117 -0.971 0.000 1.026 36 I CA -2.153 58.735 61.300 -0.687 0.000 1.078 36 I CB 1.842 39.649 38.000 -0.321 0.000 1.249 36 I HN 0.486 nan 8.210 nan 0.000 0.429 37 P HA 0.243 nan 4.420 nan 0.000 0.272 37 P C 0.583 177.747 177.300 -0.226 0.000 1.223 37 P CA 0.271 63.135 63.100 -0.394 0.000 0.784 37 P CB 0.692 32.323 31.700 -0.116 0.000 0.923 38 G N 0.023 108.751 108.800 -0.120 0.000 2.132 38 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.228 38 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.228 38 G C 0.098 174.953 174.900 -0.075 0.000 1.000 38 G CA -0.274 44.779 45.100 -0.077 0.000 0.693 38 G HN 0.663 nan 8.290 nan 0.000 0.515 39 E N 0.035 120.187 120.200 -0.080 0.000 2.384 39 E HA 0.397 4.747 4.350 -0.000 0.000 0.266 39 E C 0.086 176.668 176.600 -0.029 0.000 1.012 39 E CA -0.254 56.111 56.400 -0.057 0.000 0.901 39 E CB 0.736 30.410 29.700 -0.044 0.000 0.967 39 E HN 0.154 nan 8.360 nan 0.000 0.435 40 V N 5.461 125.359 119.914 -0.028 0.000 2.459 40 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 40 V C 0.611 176.698 176.094 -0.012 0.000 1.029 40 V CA -0.446 61.843 62.300 -0.018 0.000 0.874 40 V CB 1.673 33.484 31.823 -0.020 0.000 0.985 40 V HN 0.776 nan 8.190 nan 0.000 0.438 41 K N 2.178 122.575 120.400 -0.005 0.000 2.399 41 K HA 0.274 4.594 4.320 -0.000 0.000 0.196 41 K C 0.363 176.963 176.600 0.000 0.000 1.103 41 K CA 0.058 56.344 56.287 -0.002 0.000 0.986 41 K CB 0.565 33.066 32.500 0.001 0.000 0.952 41 K HN 0.603 nan 8.250 nan 0.000 0.541 42 N N 0.556 119.256 118.700 0.001 0.000 2.324 42 N HA 0.163 4.903 4.740 -0.000 0.000 0.285 42 N C 0.303 175.817 175.510 0.007 0.000 1.076 42 N CA -0.173 52.879 53.050 0.004 0.000 0.864 42 N CB 1.785 40.271 38.487 -0.002 0.000 1.632 42 N HN -0.128 nan 8.380 nan 0.000 0.478 43 L N 2.324 123.559 121.223 0.019 0.000 2.450 43 L HA -0.086 4.254 4.340 -0.000 0.000 0.224 43 L C 2.128 179.013 176.870 0.025 0.000 1.149 43 L CA 0.632 55.491 54.840 0.032 0.000 0.816 43 L CB -0.245 41.861 42.059 0.078 0.000 0.932 43 L HN 0.589 nan 8.230 nan 0.000 0.449 44 I N 0.386 120.964 120.570 0.013 0.000 2.454 44 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 44 I C 2.224 178.349 176.117 0.013 0.000 1.156 44 I CA 1.474 62.792 61.300 0.029 0.000 1.433 44 I CB -0.143 37.868 38.000 0.019 0.000 1.082 44 I HN 0.237 nan 8.210 nan 0.000 0.432 45 E N -0.473 119.728 120.200 0.001 0.000 2.268 45 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 45 E C 2.054 178.642 176.600 -0.020 0.000 0.995 45 E CA 1.266 57.659 56.400 -0.011 0.000 0.836 45 E CB -0.157 29.537 29.700 -0.010 0.000 0.763 45 E HN 0.541 nan 8.360 nan 0.000 0.491 46 M N -0.605 118.987 119.600 -0.013 0.000 2.435 46 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 46 M C 1.942 178.215 176.300 -0.046 0.000 1.104 46 M CA 0.473 55.759 55.300 -0.023 0.000 1.140 46 M CB 0.369 32.966 32.600 -0.005 0.000 1.372 46 M HN 0.132 nan 8.290 nan 0.000 0.456 47 C N 0.480 119.755 119.300 -0.042 0.000 2.481 47 C HA -0.033 4.427 4.460 -0.000 0.000 0.275 47 C C 2.158 177.040 174.990 -0.180 0.000 1.419 47 C CA 0.592 59.540 59.018 -0.117 0.000 1.773 47 C CB -1.125 26.584 27.740 -0.052 0.000 1.862 47 C HN 0.535 nan 8.230 nan 0.000 0.530 48 Q N 0.073 119.808 119.800 -0.110 0.000 2.320 48 Q HA 0.175 4.515 4.340 -0.000 0.000 0.201 48 Q C -0.070 175.862 176.000 -0.114 0.000 0.910 48 Q CA 0.269 56.004 55.803 -0.114 0.000 0.946 48 Q CB 0.467 29.164 28.738 -0.067 0.000 1.062 48 Q HN 0.423 nan 8.270 nan 0.000 0.503 49 V N 1.551 121.400 119.914 -0.109 0.000 2.435 49 V HA 0.150 4.270 4.120 -0.000 0.000 0.290 49 V C -0.198 175.832 176.094 -0.106 0.000 1.030 49 V CA -0.909 61.334 62.300 -0.095 0.000 0.881 49 V CB 1.768 33.550 31.823 -0.068 0.000 0.983 49 V HN 0.087 nan 8.190 nan 0.000 0.445 50 D N 3.107 123.449 120.400 -0.097 0.000 2.414 50 D HA 0.430 5.070 4.640 -0.000 0.000 0.242 50 D C 0.351 176.659 176.300 0.013 0.000 1.129 50 D CA 0.447 54.414 54.000 -0.055 0.000 0.885 50 D CB 1.293 42.062 40.800 -0.052 0.000 1.198 50 D HN 0.811 nan 8.370 nan 0.000 0.437 51 T N -1.353 113.204 114.554 0.004 0.000 2.900 51 T HA 0.566 4.916 4.350 -0.000 0.000 0.303 51 T C 0.020 174.663 174.700 -0.094 0.000 1.142 51 T CA -1.003 61.076 62.100 -0.035 0.000 1.007 51 T CB 0.722 69.549 68.868 -0.069 0.000 1.156 51 T HN 0.153 nan 8.240 nan 0.000 0.490 52 L N 1.777 122.866 121.223 -0.223 0.000 2.426 52 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 52 L C 0.091 176.920 176.870 -0.068 0.000 1.169 52 L CA -0.776 53.862 54.840 -0.335 0.000 0.836 52 L CB 0.274 41.999 42.059 -0.558 0.000 1.112 52 L HN 0.548 nan 8.230 nan 0.000 0.465 53 I N 4.747 125.289 120.570 -0.047 0.000 2.342 53 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 53 I C -1.773 174.401 176.117 0.095 0.000 1.010 53 I CA -1.716 59.601 61.300 0.028 0.000 1.308 53 I CB 1.365 39.350 38.000 -0.025 0.000 1.400 53 I HN 0.393 nan 8.210 nan 0.000 0.488 54 P HA 0.104 nan 4.420 nan 0.000 0.226 54 P C 0.854 178.048 177.300 -0.178 0.000 1.783 54 P CA 0.199 63.107 63.100 -0.320 0.000 0.980 54 P CB 0.213 31.676 31.700 -0.395 0.000 1.967 55 I N 1.034 121.530 120.570 -0.124 0.000 2.493 55 I HA -0.139 4.031 4.170 -0.000 0.000 0.254 55 I C 1.129 177.185 176.117 -0.103 0.000 1.160 55 I CA 1.082 62.309 61.300 -0.121 0.000 1.445 55 I CB 0.086 37.962 38.000 -0.206 0.000 1.086 55 I HN -0.010 nan 8.210 nan 0.000 0.433 56 N N 0.530 119.164 118.700 -0.111 0.000 2.451 56 N HA 0.048 4.788 4.740 -0.000 0.000 0.264 56 N C 0.213 175.664 175.510 -0.097 0.000 1.167 56 N CA 0.152 53.155 53.050 -0.078 0.000 0.898 56 N CB -0.156 38.297 38.487 -0.056 0.000 1.176 56 N HN 0.204 nan 8.380 nan 0.000 0.507 57 S N -1.040 114.596 115.700 -0.108 0.000 3.544 57 S HA 0.040 4.510 4.470 -0.000 0.000 0.227 57 S C 0.798 175.359 174.600 -0.065 0.000 1.387 57 S CA -0.683 57.452 58.200 -0.109 0.000 1.182 57 S CB -1.212 61.921 63.200 -0.112 0.000 1.243 57 S HN 0.337 nan 8.310 nan 0.000 0.467 58 T N -1.632 112.891 114.554 -0.053 0.000 2.788 58 T HA 0.204 4.554 4.350 -0.000 0.000 0.287 58 T C 1.017 175.693 174.700 -0.040 0.000 1.007 58 T CA -0.532 61.547 62.100 -0.036 0.000 1.005 58 T CB 0.714 69.566 68.868 -0.026 0.000 1.012 58 T HN 0.394 nan 8.240 nan 0.000 0.530 59 Q N 0.253 120.034 119.800 -0.032 0.000 2.124 59 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 59 Q C 2.235 178.217 176.000 -0.030 0.000 0.977 59 Q CA 1.819 57.603 55.803 -0.032 0.000 0.850 59 Q CB -0.388 28.334 28.738 -0.027 0.000 0.901 59 Q HN 0.914 nan 8.270 nan 0.000 0.429 60 S N -0.254 115.430 115.700 -0.026 0.000 2.515 60 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 60 S C 1.261 175.845 174.600 -0.027 0.000 0.987 60 S CA 0.709 58.895 58.200 -0.023 0.000 0.936 60 S CB 0.032 63.221 63.200 -0.017 0.000 0.766 60 S HN 0.357 nan 8.310 nan 0.000 0.528 61 N N 1.095 119.773 118.700 -0.038 0.000 2.432 61 N HA 0.313 5.053 4.740 -0.000 0.000 0.174 61 N C 0.308 175.780 175.510 -0.064 0.000 1.037 61 N CA 0.050 53.071 53.050 -0.049 0.000 0.892 61 N CB -0.097 38.353 38.487 -0.061 0.000 1.049 61 N HN 0.415 nan 8.380 nan 0.000 0.442 62 I N 1.088 121.618 120.570 -0.067 0.000 2.821 62 I HA -0.044 4.126 4.170 -0.000 0.000 0.294 62 I C 1.305 177.394 176.117 -0.047 0.000 1.210 62 I CA 0.828 62.084 61.300 -0.073 0.000 1.430 62 I CB 0.014 37.977 38.000 -0.061 0.000 1.356 62 I HN 0.346 nan 8.210 nan 0.000 0.563 63 G N 4.118 112.892 108.800 -0.043 0.000 2.148 63 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.203 63 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.203 63 G C -0.164 174.732 174.900 -0.007 0.000 0.993 63 G CA -0.553 44.537 45.100 -0.016 0.000 0.661 63 G HN 0.640 nan 8.290 nan 0.000 0.518 64 N N -0.871 117.820 118.700 -0.015 0.000 2.416 64 N HA 0.453 5.193 4.740 -0.000 0.000 0.276 64 N C 1.490 177.018 175.510 0.029 0.000 1.261 64 N CA 0.121 53.174 53.050 0.004 0.000 0.790 64 N CB 2.236 40.718 38.487 -0.009 0.000 1.554 64 N HN 0.474 nan 8.380 nan 0.000 0.481 65 V N -0.346 119.609 119.914 0.068 0.000 2.970 65 V HA -0.074 4.046 4.120 -0.000 0.000 0.260 65 V C 1.796 177.963 176.094 0.123 0.000 1.100 65 V CA 1.840 64.229 62.300 0.149 0.000 1.122 65 V CB -0.746 31.142 31.823 0.108 0.000 0.721 65 V HN 0.667 nan 8.190 nan 0.000 0.483 66 S N 1.867 117.592 115.700 0.041 0.000 2.595 66 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 66 S C 1.763 176.344 174.600 -0.031 0.000 0.974 66 S CA 1.334 59.544 58.200 0.017 0.000 0.942 66 S CB -0.824 62.378 63.200 0.004 0.000 0.766 66 S HN 0.875 nan 8.310 nan 0.000 0.536 67 M N -1.454 118.078 119.600 -0.113 0.000 2.619 67 M HA 0.249 4.729 4.480 -0.000 0.000 0.251 67 M C 0.866 176.963 176.300 -0.339 0.000 1.106 67 M CA 0.933 56.086 55.300 -0.245 0.000 1.086 67 M CB -0.729 31.663 32.600 -0.346 0.000 1.465 67 M HN 0.198 nan 8.290 nan 0.000 0.506 68 Y N 1.567 121.832 120.300 -0.058 0.000 2.458 68 Y HA 0.223 4.773 4.550 -0.000 0.000 0.256 68 Y C 0.843 176.690 175.900 -0.088 0.000 1.159 68 Y CA -0.152 57.893 58.100 -0.091 0.000 1.261 68 Y CB 0.525 38.919 38.460 -0.111 0.000 1.119 68 Y HN 0.315 nan 8.280 nan 0.000 0.524 69 T N -1.759 112.833 114.554 0.064 0.000 2.856 69 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 69 T C -0.730 173.997 174.700 0.045 0.000 1.008 69 T CA -0.773 61.360 62.100 0.054 0.000 0.997 69 T CB 2.122 71.023 68.868 0.055 0.000 0.992 69 T HN -0.233 nan 8.240 nan 0.000 0.454 70 V N 2.808 122.770 119.914 0.080 0.000 2.435 70 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 70 V C 0.488 176.654 176.094 0.120 0.000 1.030 70 V CA -0.670 61.688 62.300 0.098 0.000 0.881 70 V CB 1.735 33.646 31.823 0.147 0.000 0.983 70 V HN 1.129 nan 8.190 nan 0.000 0.445 71 T N 6.777 121.386 114.554 0.092 0.000 2.806 71 T HA 0.657 5.007 4.350 -0.000 0.000 0.290 71 T C -0.250 174.512 174.700 0.104 0.000 0.966 71 T CA -0.111 62.040 62.100 0.084 0.000 1.060 71 T CB 0.590 69.481 68.868 0.038 0.000 0.927 71 T HN 0.343 nan 8.240 nan 0.000 0.485 72 L N 2.622 123.923 121.223 0.130 0.000 2.319 72 L HA 0.836 5.176 4.340 -0.000 0.000 0.267 72 L C 0.185 176.916 176.870 -0.232 0.000 1.011 72 L CA -0.736 54.199 54.840 0.158 0.000 0.818 72 L CB 2.000 44.308 42.059 0.416 0.000 1.316 72 L HN 0.829 nan 8.230 nan 0.000 0.432 73 S N 0.110 115.572 115.700 -0.397 0.000 2.615 73 S HA 0.516 4.986 4.470 -0.000 0.000 0.268 73 S C -3.152 171.108 174.600 -0.566 0.000 1.146 73 S CA -1.334 56.319 58.200 -0.911 0.000 0.818 73 S CB 1.519 64.465 63.200 -0.423 0.000 1.111 73 S HN 0.231 nan 8.310 nan 0.000 0.465 74 P HA 0.246 nan 4.420 nan 0.000 0.266 74 P C -0.782 176.410 177.300 -0.181 0.000 1.215 74 P CA 0.167 63.206 63.100 -0.102 0.000 0.763 74 P CB 0.263 31.966 31.700 0.006 0.000 0.806 75 Q N 1.599 121.248 119.800 -0.253 0.000 2.227 75 Q HA 0.248 4.588 4.340 -0.000 0.000 0.245 75 Q C 1.201 177.109 176.000 -0.154 0.000 0.926 75 Q CA 0.035 55.676 55.803 -0.269 0.000 0.895 75 Q CB 0.999 29.453 28.738 -0.474 0.000 1.230 75 Q HN 0.460 nan 8.270 nan 0.000 0.450 76 T N -2.642 111.844 114.554 -0.114 0.000 3.014 76 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 76 T C 0.329 174.993 174.700 -0.060 0.000 1.060 76 T CA 0.165 62.222 62.100 -0.071 0.000 1.040 76 T CB 0.534 69.372 68.868 -0.051 0.000 0.971 76 T HN 0.225 nan 8.240 nan 0.000 0.497 77 K N 0.899 121.259 120.400 -0.068 0.000 2.259 77 K HA 0.660 4.980 4.320 -0.000 0.000 0.249 77 K C -0.866 175.705 176.600 -0.048 0.000 0.942 77 K CA -0.800 55.462 56.287 -0.042 0.000 0.816 77 K CB 2.291 34.779 32.500 -0.020 0.000 1.155 77 K HN 0.109 nan 8.250 nan 0.000 0.428 78 L N 1.467 122.677 121.223 -0.022 0.000 2.439 78 L HA 0.303 4.643 4.340 -0.000 0.000 0.261 78 L C 0.659 177.555 176.870 0.043 0.000 1.153 78 L CA -0.070 54.766 54.840 -0.007 0.000 0.808 78 L CB 0.961 43.016 42.059 -0.007 0.000 1.126 78 L HN 0.971 nan 8.230 nan 0.000 0.460 79 A N 1.074 123.948 122.820 0.090 0.000 2.745 79 A HA -0.161 4.159 4.320 -0.000 0.000 0.296 79 A C 0.438 178.209 177.584 0.311 0.000 1.500 79 A CA 0.501 52.641 52.037 0.172 0.000 0.766 79 A CB -1.802 17.231 19.000 0.055 0.000 1.030 79 A HN 0.688 nan 8.150 nan 0.000 0.489 80 E N 0.171 120.562 120.200 0.318 0.000 2.374 80 E HA 0.244 4.594 4.350 -0.000 0.000 0.260 80 E C 0.459 177.265 176.600 0.343 0.000 1.101 80 E CA -0.322 56.269 56.400 0.318 0.000 0.907 80 E CB 0.624 30.442 29.700 0.196 0.000 1.014 80 E HN 0.704 nan 8.360 nan 0.000 0.427 81 E N 1.513 121.740 120.200 0.044 0.000 2.331 81 E HA 0.130 4.480 4.350 -0.000 0.000 0.272 81 E C 0.518 176.915 176.600 -0.337 0.000 1.036 81 E CA -0.138 55.926 56.400 -0.560 0.000 0.864 81 E CB 0.663 29.884 29.700 -0.798 0.000 1.035 81 E HN 0.427 nan 8.360 nan 0.000 0.408 82 I N 3.815 124.085 120.570 -0.501 0.000 2.947 82 I HA 0.163 4.333 4.170 -0.000 0.000 0.263 82 I C 0.259 176.302 176.117 -0.122 0.000 1.130 82 I CA 0.147 61.287 61.300 -0.265 0.000 1.448 82 I CB 0.317 38.119 38.000 -0.329 0.000 1.222 82 I HN 0.462 nan 8.210 nan 0.000 0.453 83 F N -0.115 119.657 119.950 -0.297 0.000 2.741 83 F HA 0.820 5.347 4.527 -0.000 0.000 0.313 83 F C -1.510 174.158 175.800 -0.220 0.000 1.153 83 F CA -1.104 56.783 58.000 -0.189 0.000 0.931 83 F CB 1.344 40.295 39.000 -0.081 0.000 1.335 83 F HN -0.246 nan 8.300 nan 0.000 0.460 84 A N 2.434 125.399 122.820 0.243 0.000 2.491 84 A HA 0.775 5.095 4.320 -0.000 0.000 0.293 84 A C -1.364 176.378 177.584 0.263 0.000 1.047 84 A CA -0.390 51.732 52.037 0.142 0.000 0.735 84 A CB 1.078 20.052 19.000 -0.042 0.000 1.281 84 A HN 1.505 nan 8.150 nan 0.000 0.398 85 I N -1.559 119.199 120.570 0.313 0.000 3.095 85 I HA 0.631 4.801 4.170 -0.000 0.000 0.310 85 I C -0.561 175.738 176.117 0.303 0.000 1.196 85 I CA -1.153 60.305 61.300 0.264 0.000 0.985 85 I CB 2.074 40.197 38.000 0.206 0.000 1.250 85 I HN 0.461 nan 8.210 nan 0.000 0.446 86 K N 1.388 121.943 120.400 0.259 0.000 2.202 86 K HA 0.321 4.641 4.320 -0.000 0.000 0.264 86 K C 0.312 177.012 176.600 0.166 0.000 1.010 86 K CA -0.495 55.911 56.287 0.197 0.000 0.940 86 K CB 2.164 34.749 32.500 0.141 0.000 0.983 86 K HN 0.501 nan 8.250 nan 0.000 0.475 87 V N 1.798 121.801 119.914 0.149 0.000 3.541 87 V HA -0.078 4.041 4.120 -0.000 0.000 0.267 87 V C -0.119 176.113 176.094 0.229 0.000 1.213 87 V CA 0.745 63.177 62.300 0.221 0.000 1.149 87 V CB -0.277 31.699 31.823 0.255 0.000 0.822 87 V HN 0.724 nan 8.190 nan 0.000 0.462 88 D N 0.593 121.100 120.400 0.178 0.000 2.472 88 D HA -0.050 4.590 4.640 -0.000 0.000 0.248 88 D C 1.120 177.363 176.300 -0.095 0.000 1.174 88 D CA 0.028 54.111 54.000 0.138 0.000 0.883 88 D CB 1.691 42.592 40.800 0.169 0.000 1.149 88 D HN 0.109 nan 8.370 nan 0.000 0.488 89 I N 3.229 123.508 120.570 -0.485 0.000 2.300 89 I HA -0.275 3.895 4.170 -0.000 0.000 0.252 89 I C 1.821 177.762 176.117 -0.293 0.000 1.119 89 I CA 1.480 62.464 61.300 -0.527 0.000 1.384 89 I CB -0.056 37.384 38.000 -0.932 0.000 1.062 89 I HN 0.501 nan 8.210 nan 0.000 0.426 90 A N -1.131 121.558 122.820 -0.219 0.000 2.503 90 A HA 0.374 4.694 4.320 -0.000 0.000 0.263 90 A C 1.165 178.671 177.584 -0.130 0.000 1.258 90 A CA 0.314 52.268 52.037 -0.139 0.000 0.936 90 A CB -0.588 18.372 19.000 -0.067 0.000 1.070 90 A HN 0.408 nan 8.150 nan 0.000 0.522 91 S N -1.276 114.371 115.700 -0.088 0.000 2.640 91 S HA 0.178 4.647 4.470 -0.000 0.000 0.262 91 S C 1.036 175.541 174.600 -0.157 0.000 1.232 91 S CA -0.080 58.097 58.200 -0.038 0.000 0.988 91 S CB 0.041 63.274 63.200 0.054 0.000 1.034 91 S HN 0.421 nan 8.310 nan 0.000 0.569 92 H N 1.975 121.073 119.070 0.048 0.000 2.326 92 H HA 0.030 4.586 4.556 -0.000 0.000 0.301 92 H C -0.505 174.836 175.328 0.022 0.000 1.081 92 H CA 2.020 58.088 56.048 0.032 0.000 1.334 92 H CB -1.331 28.446 29.762 0.025 0.000 1.385 92 H HN 0.602 nan 8.280 nan 0.000 0.504 93 P HA -0.053 nan 4.420 nan 0.000 0.222 93 P C 1.075 178.376 177.300 0.002 0.000 1.153 93 P CA 0.875 64.013 63.100 0.063 0.000 0.798 93 P CB -0.132 31.596 31.700 0.047 0.000 0.796 94 L N -3.790 117.420 121.223 -0.023 0.000 2.653 94 L HA 0.522 4.862 4.340 -0.000 0.000 0.231 94 L C 2.033 178.826 176.870 -0.129 0.000 1.153 94 L CA 0.097 54.906 54.840 -0.053 0.000 0.933 94 L CB -1.698 40.358 42.059 -0.004 0.000 1.175 94 L HN -0.222 nan 8.230 nan 0.000 0.473 95 A N 0.720 123.396 122.820 -0.241 0.000 1.930 95 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 95 A C 2.242 179.739 177.584 -0.144 0.000 1.175 95 A CA 1.934 53.802 52.037 -0.282 0.000 0.627 95 A CB -1.036 17.600 19.000 -0.608 0.000 0.815 95 A HN 0.588 nan 8.150 nan 0.000 0.443 96 T N -1.253 113.251 114.554 -0.084 0.000 3.148 96 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 96 T C 0.905 175.605 174.700 0.000 0.000 1.134 96 T CA 0.694 62.787 62.100 -0.012 0.000 1.051 96 T CB -1.244 67.645 68.868 0.036 0.000 0.959 96 T HN 0.579 nan 8.240 nan 0.000 0.525 97 T N 0.028 114.565 114.554 -0.029 0.000 2.788 97 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 97 T C 1.193 175.867 174.700 -0.044 0.000 1.007 97 T CA -0.810 61.268 62.100 -0.036 0.000 1.005 97 T CB 0.795 69.617 68.868 -0.077 0.000 1.012 97 T HN -0.010 nan 8.240 nan 0.000 0.530 98 L N 0.972 122.165 121.223 -0.050 0.000 2.046 98 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 98 L C 2.361 179.206 176.870 -0.041 0.000 1.077 98 L CA 1.446 56.265 54.840 -0.035 0.000 0.747 98 L CB -0.929 41.105 42.059 -0.041 0.000 0.896 98 L HN 0.860 nan 8.230 nan 0.000 0.432 99 I N -1.102 119.405 120.570 -0.106 0.000 2.394 99 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 99 I C 2.133 178.197 176.117 -0.089 0.000 1.136 99 I CA 1.327 62.542 61.300 -0.142 0.000 1.425 99 I CB -0.452 37.350 38.000 -0.329 0.000 1.079 99 I HN 0.360 nan 8.210 nan 0.000 0.425 100 G N -0.025 108.713 108.800 -0.104 0.000 2.403 100 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 100 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 100 G C 1.497 176.375 174.900 -0.036 0.000 1.154 100 G CA 0.269 45.313 45.100 -0.093 0.000 0.784 100 G HN 0.339 nan 8.290 nan 0.000 0.538 101 E N 0.396 120.592 120.200 -0.006 0.000 2.072 101 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 101 E C 2.587 179.266 176.600 0.132 0.000 0.985 101 E CA 0.483 56.900 56.400 0.029 0.000 0.801 101 E CB -0.085 29.644 29.700 0.049 0.000 0.750 101 E HN 0.497 nan 8.360 nan 0.000 0.452 102 I N 1.040 121.722 120.570 0.187 0.000 2.286 102 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 102 I C 2.488 178.852 176.117 0.412 0.000 1.104 102 I CA 0.826 62.329 61.300 0.338 0.000 1.397 102 I CB -0.311 37.834 38.000 0.243 0.000 1.072 102 I HN -0.029 nan 8.210 nan 0.000 0.417 103 A N 0.039 123.017 122.820 0.264 0.000 2.019 103 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 103 A C 2.319 180.049 177.584 0.243 0.000 1.164 103 A CA 1.792 53.993 52.037 0.273 0.000 0.644 103 A CB -0.559 18.515 19.000 0.123 0.000 0.805 103 A HN 0.385 nan 8.150 nan 0.000 0.449 104 S N -1.903 113.868 115.700 0.117 0.000 2.607 104 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 104 S C 0.786 175.321 174.600 -0.108 0.000 0.969 104 S CA 0.337 58.528 58.200 -0.015 0.000 0.927 104 S CB -0.423 62.702 63.200 -0.125 0.000 0.772 104 S HN 0.714 nan 8.310 nan 0.000 0.533 105 Y N -0.186 120.143 120.300 0.049 0.000 2.485 105 Y HA 0.396 4.945 4.550 -0.000 0.000 0.260 105 Y C -0.148 175.446 175.900 -0.510 0.000 1.173 105 Y CA -0.403 57.580 58.100 -0.195 0.000 1.252 105 Y CB 0.366 38.674 38.460 -0.254 0.000 1.123 105 Y HN 0.117 nan 8.280 nan 0.000 0.524 106 F N -1.885 118.151 119.950 0.145 0.000 2.588 106 F HA 0.284 4.811 4.527 -0.000 0.000 0.314 106 F C 1.037 176.882 175.800 0.075 0.000 1.069 106 F CA -0.815 57.235 58.000 0.085 0.000 0.931 106 F CB 1.735 40.786 39.000 0.085 0.000 1.260 106 F HN -0.354 nan 8.300 nan 0.000 0.465 107 T N -1.696 112.957 114.554 0.166 0.000 3.035 107 T HA 0.089 4.439 4.350 -0.000 0.000 0.259 107 T C 0.061 174.916 174.700 0.259 0.000 1.078 107 T CA 0.807 62.985 62.100 0.130 0.000 1.132 107 T CB -0.263 68.550 68.868 -0.091 0.000 0.900 107 T HN 0.454 nan 8.240 nan 0.000 0.480 108 H N -0.260 118.925 119.070 0.191 0.000 2.679 108 H HA 0.539 5.095 4.556 -0.000 0.000 0.367 108 H C -0.948 174.539 175.328 0.264 0.000 1.162 108 H CA -1.505 54.612 56.048 0.115 0.000 1.181 108 H CB 1.857 31.522 29.762 -0.162 0.000 1.693 108 H HN 0.311 nan 8.280 nan 0.000 0.538 109 W N 1.063 122.476 121.300 0.188 0.000 3.083 109 W HA 0.652 5.312 4.660 -0.000 0.000 0.333 109 W C -1.761 174.613 176.519 -0.242 0.000 1.217 109 W CA -0.994 56.320 57.345 -0.052 0.000 1.170 109 W CB 1.690 31.142 29.460 -0.014 0.000 1.437 109 W HN 0.627 nan 8.180 nan 0.000 0.557 110 T N 0.110 114.256 114.554 -0.680 0.000 2.769 110 T HA 0.649 4.999 4.350 -0.000 0.000 0.306 110 T C -0.298 173.728 174.700 -1.124 0.000 1.400 110 T CA 0.737 61.833 62.100 -1.674 0.000 1.007 110 T CB 0.931 68.727 68.868 -1.787 0.000 1.392 110 T HN 2.024 nan 8.240 nan 0.000 0.500 111 G N 1.354 109.360 108.800 -1.324 0.000 2.541 111 G HA2 0.141 4.101 3.960 -0.000 0.000 0.686 111 G HA3 0.141 4.101 3.960 -0.000 0.000 0.686 111 G C -0.719 174.311 174.900 0.217 0.000 1.286 111 G CA -0.225 44.666 45.100 -0.348 0.000 0.894 111 G HN 1.025 nan 8.290 nan 0.000 0.575 112 S N -0.526 115.324 115.700 0.250 0.000 2.578 112 S HA 0.756 5.226 4.470 -0.000 0.000 0.283 112 S C 0.415 175.162 174.600 0.245 0.000 1.195 112 S CA -0.571 57.798 58.200 0.283 0.000 1.050 112 S CB 1.254 64.556 63.200 0.170 0.000 1.012 112 S HN 0.644 nan 8.310 nan 0.000 0.511 113 L N 2.100 123.445 121.223 0.204 0.000 2.331 113 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 113 L C 0.204 177.061 176.870 -0.023 0.000 1.022 113 L CA -0.705 54.146 54.840 0.017 0.000 0.812 113 L CB 1.351 43.441 42.059 0.052 0.000 1.257 113 L HN 0.512 nan 8.230 nan 0.000 0.435 114 R N 2.011 122.380 120.500 -0.217 0.000 2.337 114 R HA 0.482 4.822 4.340 -0.000 0.000 0.319 114 R C -1.680 174.448 176.300 -0.287 0.000 0.954 114 R CA -0.385 55.633 56.100 -0.137 0.000 0.840 114 R CB 0.722 30.939 30.300 -0.138 0.000 1.164 114 R HN 0.356 nan 8.270 nan 0.000 0.472 115 F N 2.014 121.928 119.950 -0.060 0.000 2.420 115 F HA 0.408 4.935 4.527 -0.000 0.000 0.342 115 F C 0.250 175.888 175.800 -0.270 0.000 1.113 115 F CA -0.248 57.664 58.000 -0.146 0.000 1.059 115 F CB 2.228 41.245 39.000 0.028 0.000 1.128 115 F HN 0.379 nan 8.300 nan 0.000 0.475 116 S N 3.043 118.537 115.700 -0.343 0.000 2.566 116 S HA 0.757 5.227 4.470 -0.000 0.000 0.298 116 S C -1.294 172.936 174.600 -0.616 0.000 1.083 116 S CA -0.661 57.324 58.200 -0.357 0.000 0.978 116 S CB 1.334 64.334 63.200 -0.334 0.000 1.073 116 S HN 0.345 nan 8.310 nan 0.000 0.491 117 F N 1.471 121.415 119.950 -0.011 0.000 2.561 117 F HA 0.545 5.072 4.527 -0.000 0.000 0.313 117 F C -0.183 175.664 175.800 0.077 0.000 1.126 117 F CA -0.695 57.351 58.000 0.078 0.000 0.918 117 F CB 1.689 40.637 39.000 -0.087 0.000 1.199 117 F HN 0.335 nan 8.300 nan 0.000 0.444 118 M N 4.941 124.868 119.600 0.544 0.000 2.181 118 M HA 0.462 4.942 4.480 -0.000 0.000 0.323 118 M C -1.627 175.061 176.300 0.646 0.000 1.004 118 M CA -0.668 54.950 55.300 0.530 0.000 0.941 118 M CB 1.348 34.224 32.600 0.459 0.000 1.579 118 M HN 0.685 nan 8.290 nan 0.000 0.427 119 F N 4.892 125.189 119.950 0.578 0.000 2.412 119 F HA 0.335 4.862 4.527 -0.000 0.000 0.348 119 F C -0.240 175.706 175.800 0.243 0.000 1.102 119 F CA -0.277 57.956 58.000 0.388 0.000 1.196 119 F CB 0.764 39.901 39.000 0.228 0.000 1.144 119 F HN 0.668 nan 8.300 nan 0.000 0.541 120 C N 5.587 124.588 119.300 -0.498 0.000 2.660 120 C HA 0.404 4.864 4.460 -0.000 0.000 0.265 120 C C 1.101 175.776 174.990 -0.524 0.000 1.573 120 C CA -0.532 58.275 59.018 -0.352 0.000 1.751 120 C CB -1.290 26.374 27.740 -0.125 0.000 3.033 120 C HN 1.016 nan 8.230 nan 0.000 0.511 121 G N 1.135 109.312 108.800 -1.038 0.000 2.510 121 G HA2 0.507 4.466 3.960 -0.000 0.000 0.280 121 G HA3 0.507 4.466 3.960 -0.000 0.000 0.280 121 G C 0.352 175.169 174.900 -0.140 0.000 1.386 121 G CA 0.272 45.074 45.100 -0.498 0.000 1.047 121 G HN 0.443 nan 8.290 nan 0.000 0.527 122 T N -3.284 111.267 114.554 -0.005 0.000 2.754 122 T HA 0.434 4.784 4.350 -0.000 0.000 0.286 122 T C 1.602 176.336 174.700 0.055 0.000 0.997 122 T CA 0.499 62.612 62.100 0.023 0.000 0.982 122 T CB 1.212 70.099 68.868 0.031 0.000 1.027 122 T HN 0.926 nan 8.240 nan 0.000 0.529 123 A N 0.655 123.502 122.820 0.045 0.000 2.168 123 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 123 A C 1.853 179.457 177.584 0.035 0.000 1.152 123 A CA 0.842 52.910 52.037 0.052 0.000 0.716 123 A CB -0.991 18.033 19.000 0.040 0.000 0.794 123 A HN 0.868 nan 8.150 nan 0.000 0.465 124 N N -0.880 117.833 118.700 0.022 0.000 2.230 124 N HA 0.083 4.823 4.740 -0.000 0.000 0.202 124 N C -0.614 174.876 175.510 -0.032 0.000 1.119 124 N CA 0.200 53.249 53.050 -0.001 0.000 0.851 124 N CB 0.518 39.007 38.487 0.003 0.000 0.990 124 N HN 0.189 nan 8.380 nan 0.000 0.497 125 T N 0.325 114.862 114.554 -0.029 0.000 2.799 125 T HA 0.354 4.704 4.350 -0.000 0.000 0.286 125 T C 0.416 174.994 174.700 -0.202 0.000 0.973 125 T CA -0.553 61.460 62.100 -0.145 0.000 1.035 125 T CB 1.289 70.102 68.868 -0.092 0.000 0.932 125 T HN 0.119 nan 8.240 nan 0.000 0.469 126 T N 0.940 115.298 114.554 -0.326 0.000 2.950 126 T HA 0.861 5.211 4.350 -0.000 0.000 0.288 126 T C -0.873 173.554 174.700 -0.455 0.000 1.035 126 T CA -0.977 60.924 62.100 -0.332 0.000 1.028 126 T CB 1.601 70.347 68.868 -0.204 0.000 1.109 126 T HN 0.499 nan 8.240 nan 0.000 0.514 127 L N -0.417 120.536 121.223 -0.451 0.000 2.789 127 L HA 0.583 4.923 4.340 -0.000 0.000 0.254 127 L C -1.999 174.625 176.870 -0.410 0.000 0.952 127 L CA -0.524 54.068 54.840 -0.413 0.000 0.942 127 L CB 1.709 43.385 42.059 -0.638 0.000 1.502 127 L HN 0.898 nan 8.230 nan 0.000 0.425 128 K N 2.986 123.246 120.400 -0.234 0.000 2.397 128 K HA 0.865 5.185 4.320 -0.000 0.000 0.253 128 K C -1.716 174.811 176.600 -0.123 0.000 0.932 128 K CA -0.770 55.405 56.287 -0.188 0.000 0.795 128 K CB 2.561 35.015 32.500 -0.077 0.000 1.159 128 K HN 0.415 nan 8.250 nan 0.000 0.424 129 V N 3.675 123.521 119.914 -0.113 0.000 2.876 129 V HA 0.447 4.567 4.120 -0.000 0.000 0.312 129 V C -1.106 175.032 176.094 0.072 0.000 1.085 129 V CA -1.017 61.252 62.300 -0.052 0.000 0.945 129 V CB 2.228 33.988 31.823 -0.106 0.000 1.017 129 V HN 0.632 nan 8.190 nan 0.000 0.428 130 L N 4.978 126.239 121.223 0.063 0.000 2.287 130 L HA 0.643 4.983 4.340 -0.000 0.000 0.287 130 L C -1.221 175.702 176.870 0.088 0.000 1.022 130 L CA -0.261 54.634 54.840 0.091 0.000 0.814 130 L CB 1.032 43.108 42.059 0.029 0.000 1.217 130 L HN 0.556 nan 8.230 nan 0.000 0.420 131 L N 5.849 127.129 121.223 0.095 0.000 2.287 131 L HA 0.779 5.119 4.340 -0.000 0.000 0.287 131 L C -0.129 176.827 176.870 0.144 0.000 1.022 131 L CA -0.226 54.630 54.840 0.026 0.000 0.814 131 L CB 1.596 43.648 42.059 -0.013 0.000 1.217 131 L HN 0.727 nan 8.230 nan 0.000 0.420 132 A N 3.016 125.923 122.820 0.144 0.000 2.401 132 A HA 0.664 4.984 4.320 -0.000 0.000 0.310 132 A C -1.842 175.888 177.584 0.243 0.000 1.075 132 A CA -0.441 51.725 52.037 0.214 0.000 0.746 132 A CB 1.368 20.477 19.000 0.182 0.000 1.277 132 A HN 0.556 nan 8.150 nan 0.000 0.425 133 Y N 1.335 121.711 120.300 0.126 0.000 2.328 133 Y HA 0.590 5.140 4.550 -0.000 0.000 0.336 133 Y C -0.428 175.544 175.900 0.120 0.000 0.960 133 Y CA -0.641 57.525 58.100 0.110 0.000 1.134 133 Y CB 1.668 40.188 38.460 0.101 0.000 1.166 133 Y HN 0.511 nan 8.280 nan 0.000 0.464 134 T N 9.719 124.057 114.554 -0.360 0.000 2.753 134 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 134 T C -2.617 171.708 174.700 -0.626 0.000 0.981 134 T CA -1.346 60.547 62.100 -0.345 0.000 0.956 134 T CB 0.932 69.820 68.868 0.033 0.000 0.936 134 T HN 0.459 nan 8.240 nan 0.000 0.463 135 P HA 0.172 nan 4.420 nan 0.000 0.270 135 P C -2.283 174.899 177.300 -0.197 0.000 1.227 135 P CA -1.072 61.757 63.100 -0.452 0.000 0.788 135 P CB -0.208 31.335 31.700 -0.261 0.000 0.926 136 P HA 0.091 nan 4.420 nan 0.000 0.274 136 P C 0.682 177.965 177.300 -0.029 0.000 1.264 136 P CA 0.593 63.650 63.100 -0.072 0.000 0.795 136 P CB 0.035 31.685 31.700 -0.084 0.000 1.064 137 G N -1.549 107.256 108.800 0.008 0.000 2.159 137 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.256 137 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.256 137 G C -0.098 174.825 174.900 0.038 0.000 0.977 137 G CA 0.195 45.308 45.100 0.022 0.000 0.652 137 G HN 0.608 nan 8.290 nan 0.000 0.531 138 I N -0.819 119.791 120.570 0.067 0.000 3.093 138 I HA 0.661 4.830 4.170 -0.000 0.000 0.308 138 I C 0.731 176.934 176.117 0.142 0.000 1.303 138 I CA -0.547 60.797 61.300 0.074 0.000 0.975 138 I CB 1.569 39.594 38.000 0.043 0.000 1.286 138 I HN 0.224 nan 8.210 nan 0.000 0.459 139 G N 2.395 111.249 108.800 0.090 0.000 2.616 139 G HA2 0.285 4.245 3.960 -0.000 0.000 0.268 139 G HA3 0.285 4.245 3.960 -0.000 0.000 0.268 139 G C -0.833 174.041 174.900 -0.044 0.000 1.213 139 G CA -0.579 44.560 45.100 0.065 0.000 0.926 139 G HN 0.807 nan 8.290 nan 0.000 0.523 140 K N 0.777 120.943 120.400 -0.391 0.000 2.382 140 K HA 0.260 4.580 4.320 -0.000 0.000 0.275 140 K C -2.208 174.283 176.600 -0.183 0.000 1.009 140 K CA -0.901 55.012 56.287 -0.624 0.000 0.970 140 K CB 0.769 32.665 32.500 -1.006 0.000 0.934 140 K HN 0.209 nan 8.250 nan 0.000 0.479 141 P HA 0.006 nan 4.420 nan 0.000 0.268 141 P C -0.761 176.611 177.300 0.120 0.000 1.205 141 P CA -0.093 63.025 63.100 0.029 0.000 0.771 141 P CB 0.849 32.580 31.700 0.052 0.000 0.858 142 R N 0.666 121.200 120.500 0.056 0.000 2.312 142 R HA 0.158 4.498 4.340 -0.000 0.000 0.205 142 R C 0.675 177.042 176.300 0.112 0.000 0.904 142 R CA 0.186 56.353 56.100 0.112 0.000 1.052 142 R CB 0.233 30.554 30.300 0.034 0.000 1.014 142 R HN 0.663 nan 8.270 nan 0.000 0.503 143 S N -1.583 114.012 115.700 -0.176 0.000 2.596 143 S HA 0.287 4.757 4.470 -0.000 0.000 0.270 143 S C 0.197 174.049 174.600 -1.246 0.000 1.155 143 S CA -1.069 56.827 58.200 -0.507 0.000 0.827 143 S CB 2.377 65.418 63.200 -0.264 0.000 1.130 143 S HN 0.049 nan 8.310 nan 0.000 0.467 144 R N 0.896 120.586 120.500 -1.350 0.000 2.120 144 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 144 R C 2.102 177.947 176.300 -0.758 0.000 1.123 144 R CA 1.673 56.945 56.100 -1.379 0.000 0.975 144 R CB -0.327 29.559 30.300 -0.690 0.000 0.866 144 R HN 0.779 nan 8.270 nan 0.000 0.446 145 K N 0.563 120.671 120.400 -0.487 0.000 2.057 145 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 145 K C 1.811 178.241 176.600 -0.283 0.000 1.049 145 K CA 1.684 57.783 56.287 -0.312 0.000 0.931 145 K CB -0.028 32.348 32.500 -0.206 0.000 0.714 145 K HN 0.220 nan 8.250 nan 0.000 0.440 146 E N -0.325 119.695 120.200 -0.299 0.000 2.106 146 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 146 E C 1.806 178.284 176.600 -0.204 0.000 0.984 146 E CA 0.924 57.200 56.400 -0.206 0.000 0.806 146 E CB -0.031 29.568 29.700 -0.170 0.000 0.750 146 E HN 0.459 nan 8.360 nan 0.000 0.458 147 A N 1.136 123.761 122.820 -0.326 0.000 1.898 147 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 147 A C 2.131 179.606 177.584 -0.182 0.000 1.181 147 A CA 1.715 53.620 52.037 -0.219 0.000 0.620 147 A CB -0.546 18.287 19.000 -0.279 0.000 0.819 147 A HN 0.375 nan 8.150 nan 0.000 0.442 148 M N -0.753 118.660 119.600 -0.311 0.000 2.700 148 M HA 0.173 4.653 4.480 -0.000 0.000 0.249 148 M C 1.046 177.312 176.300 -0.057 0.000 1.082 148 M CA 1.384 56.477 55.300 -0.344 0.000 1.077 148 M CB -0.776 31.505 32.600 -0.532 0.000 1.477 148 M HN 0.180 nan 8.290 nan 0.000 0.529 149 L N 0.073 121.267 121.223 -0.048 0.000 2.554 149 L HA 0.275 4.615 4.340 -0.000 0.000 0.226 149 L C 1.562 178.456 176.870 0.040 0.000 1.137 149 L CA 0.006 54.848 54.840 0.003 0.000 0.863 149 L CB -0.731 41.306 42.059 -0.036 0.000 0.985 149 L HN 0.585 nan 8.230 nan 0.000 0.451 150 G N -0.836 107.999 108.800 0.058 0.000 2.641 150 G HA2 0.261 4.221 3.960 -0.000 0.000 0.239 150 G HA3 0.261 4.221 3.960 -0.000 0.000 0.239 150 G C -0.456 174.524 174.900 0.134 0.000 1.402 150 G CA -0.273 44.854 45.100 0.045 0.000 1.046 150 G HN -0.089 nan 8.290 nan 0.000 0.565 151 T N 1.062 115.690 114.554 0.122 0.000 2.884 151 T HA 0.457 4.807 4.350 -0.000 0.000 0.298 151 T C -0.136 174.706 174.700 0.236 0.000 0.998 151 T CA 0.274 62.470 62.100 0.159 0.000 1.124 151 T CB 0.121 69.152 68.868 0.272 0.000 0.931 151 T HN 0.716 nan 8.240 nan 0.000 0.531 152 H N -0.755 118.379 119.070 0.107 0.000 3.014 152 H HA 0.639 5.195 4.556 -0.000 0.000 0.337 152 H C -2.136 173.248 175.328 0.094 0.000 1.320 152 H CA -0.964 55.145 56.048 0.101 0.000 1.128 152 H CB 0.786 30.589 29.762 0.069 0.000 1.862 152 H HN 0.358 nan 8.280 nan 0.000 0.536 153 V N 1.875 121.958 119.914 0.282 0.000 2.638 153 V HA 0.244 4.364 4.120 -0.000 0.000 0.306 153 V C -0.219 176.038 176.094 0.272 0.000 1.052 153 V CA -0.883 61.543 62.300 0.210 0.000 0.885 153 V CB 1.849 33.766 31.823 0.156 0.000 0.999 153 V HN 0.578 nan 8.190 nan 0.000 0.424 154 V N 4.344 124.412 119.914 0.256 0.000 2.364 154 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 154 V C -0.702 175.549 176.094 0.262 0.000 1.036 154 V CA -0.424 62.011 62.300 0.225 0.000 0.880 154 V CB 1.260 33.187 31.823 0.174 0.000 0.991 154 V HN 0.880 nan 8.190 nan 0.000 0.460 155 W N 6.165 127.488 121.300 0.038 0.000 2.335 155 W HA 0.536 5.195 4.660 -0.000 0.000 0.307 155 W C -0.459 176.058 176.519 -0.005 0.000 1.117 155 W CA -1.518 55.844 57.345 0.028 0.000 1.228 155 W CB 1.113 30.591 29.460 0.031 0.000 1.240 155 W HN 0.614 nan 8.180 nan 0.000 0.468 156 D N 4.951 125.444 120.400 0.155 0.000 2.349 156 D HA 0.303 4.943 4.640 -0.000 0.000 0.232 156 D C -0.924 175.244 176.300 -0.219 0.000 1.071 156 D CA -0.316 53.620 54.000 -0.107 0.000 0.832 156 D CB 1.455 42.253 40.800 -0.003 0.000 1.086 156 D HN 0.075 nan 8.370 nan 0.000 0.504 157 V N 3.762 123.352 119.914 -0.540 0.000 2.572 157 V HA 0.657 4.777 4.120 -0.000 0.000 0.291 157 V C 1.259 177.259 176.094 -0.156 0.000 1.039 157 V CA 0.717 62.743 62.300 -0.456 0.000 1.055 157 V CB 0.683 32.009 31.823 -0.828 0.000 0.969 157 V HN 0.786 nan 8.190 nan 0.000 0.482 158 G N 2.477 111.282 108.800 0.008 0.000 2.604 158 G HA2 0.317 4.277 3.960 -0.000 0.000 0.242 158 G HA3 0.317 4.277 3.960 -0.000 0.000 0.242 158 G C 0.257 175.209 174.900 0.087 0.000 1.208 158 G CA -0.622 44.499 45.100 0.034 0.000 0.912 158 G HN 0.496 nan 8.290 nan 0.000 0.502 159 L N 0.445 121.712 121.223 0.073 0.000 2.081 159 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 159 L C 1.217 178.148 176.870 0.101 0.000 1.080 159 L CA 1.209 56.095 54.840 0.077 0.000 0.754 159 L CB -0.298 41.794 42.059 0.056 0.000 0.893 159 L HN 0.353 nan 8.230 nan 0.000 0.433 160 Q N -0.131 119.742 119.800 0.120 0.000 2.322 160 Q HA 0.088 4.428 4.340 -0.000 0.000 0.256 160 Q C 1.144 177.276 176.000 0.221 0.000 0.960 160 Q CA 0.149 56.033 55.803 0.136 0.000 0.934 160 Q CB 1.432 30.239 28.738 0.115 0.000 1.200 160 Q HN 0.259 nan 8.270 nan 0.000 0.435 161 S N 1.098 116.930 115.700 0.221 0.000 2.481 161 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 161 S C 0.768 175.628 174.600 0.433 0.000 0.996 161 S CA 0.285 58.687 58.200 0.336 0.000 0.942 161 S CB 0.202 63.560 63.200 0.263 0.000 0.768 161 S HN 0.457 nan 8.310 nan 0.000 0.520 162 T N 1.398 116.091 114.554 0.232 0.000 2.885 162 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 162 T C -0.946 173.677 174.700 -0.129 0.000 1.019 162 T CA -0.570 61.566 62.100 0.060 0.000 1.010 162 T CB 2.007 70.837 68.868 -0.063 0.000 1.022 162 T HN 0.118 nan 8.240 nan 0.000 0.466 163 V N 1.427 121.063 119.914 -0.463 0.000 3.040 163 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 163 V C -1.097 174.840 176.094 -0.263 0.000 1.115 163 V CA -0.452 61.550 62.300 -0.497 0.000 0.998 163 V CB 2.584 33.741 31.823 -1.111 0.000 1.042 163 V HN 0.971 nan 8.190 nan 0.000 0.433 164 S N 4.231 119.859 115.700 -0.121 0.000 2.521 164 S HA 0.725 5.195 4.470 -0.000 0.000 0.295 164 S C -1.184 173.462 174.600 0.077 0.000 1.098 164 S CA -0.394 57.795 58.200 -0.018 0.000 0.999 164 S CB 1.571 64.740 63.200 -0.052 0.000 1.034 164 S HN 0.798 nan 8.310 nan 0.000 0.483 165 L N 3.653 124.992 121.223 0.193 0.000 2.333 165 L HA 0.738 5.078 4.340 -0.000 0.000 0.280 165 L C -1.268 175.735 176.870 0.222 0.000 1.004 165 L CA -0.450 54.522 54.840 0.221 0.000 0.820 165 L CB 1.406 43.653 42.059 0.314 0.000 1.247 165 L HN 0.440 nan 8.230 nan 0.000 0.416 166 V N 5.918 125.924 119.914 0.153 0.000 2.394 166 V HA 0.360 4.480 4.120 -0.000 0.000 0.282 166 V C -0.129 176.030 176.094 0.108 0.000 1.031 166 V CA -0.641 61.737 62.300 0.131 0.000 0.881 166 V CB 1.640 33.512 31.823 0.081 0.000 0.982 166 V HN 0.556 nan 8.190 nan 0.000 0.451 167 V N 8.872 128.839 119.914 0.090 0.000 2.339 167 V HA 0.248 4.367 4.120 -0.000 0.000 0.261 167 V C -2.074 173.981 176.094 -0.065 0.000 1.058 167 V CA -1.604 60.584 62.300 -0.186 0.000 0.897 167 V CB 1.027 32.722 31.823 -0.213 0.000 1.052 167 V HN 0.768 nan 8.190 nan 0.000 0.480 168 P HA -0.028 nan 4.420 nan 0.000 0.272 168 P C -0.243 177.147 177.300 0.151 0.000 1.223 168 P CA -0.418 62.745 63.100 0.105 0.000 0.784 168 P CB 0.561 32.331 31.700 0.117 0.000 0.923 169 W N 5.034 126.329 121.300 -0.008 0.000 2.546 169 W HA 0.327 4.987 4.660 -0.000 0.000 0.323 169 W C -1.432 175.068 176.519 -0.031 0.000 1.272 169 W CA -0.089 57.224 57.345 -0.053 0.000 1.404 169 W CB -0.047 29.344 29.460 -0.114 0.000 1.411 169 W HN 0.264 nan 8.180 nan 0.000 0.480 170 I N 6.694 126.992 120.570 -0.453 0.000 2.495 170 I HA 0.106 4.276 4.170 -0.000 0.000 0.277 170 I C -0.096 175.636 176.117 -0.642 0.000 1.045 170 I CA -0.060 61.018 61.300 -0.369 0.000 1.135 170 I CB 1.398 39.358 38.000 -0.067 0.000 1.241 170 I HN 0.194 nan 8.210 nan 0.000 0.469 171 S N 3.297 118.527 115.700 -0.784 0.000 2.618 171 S HA 0.748 5.218 4.470 -0.000 0.000 0.277 171 S C 0.608 174.994 174.600 -0.357 0.000 1.138 171 S CA 0.142 57.911 58.200 -0.719 0.000 0.844 171 S CB 1.897 64.334 63.200 -1.271 0.000 1.127 171 S HN 0.566 nan 8.310 nan 0.000 0.474 172 A N 2.018 124.682 122.820 -0.260 0.000 1.855 172 A HA 0.263 4.582 4.320 -0.000 0.000 0.213 172 A C 1.100 178.644 177.584 -0.066 0.000 1.195 172 A CA 1.314 53.280 52.037 -0.118 0.000 0.610 172 A CB -1.161 17.802 19.000 -0.061 0.000 0.837 172 A HN 1.273 nan 8.150 nan 0.000 0.444 173 S N -1.145 114.506 115.700 -0.082 0.000 2.632 173 S HA 0.361 4.831 4.470 -0.000 0.000 0.271 173 S C 0.470 175.113 174.600 0.071 0.000 1.260 173 S CA 0.060 58.258 58.200 -0.002 0.000 1.010 173 S CB 1.452 64.638 63.200 -0.023 0.000 0.965 173 S HN 0.343 nan 8.310 nan 0.000 0.534 174 Q N 0.272 120.118 119.800 0.078 0.000 2.224 174 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 174 Q C -0.943 174.925 176.000 -0.221 0.000 0.970 174 Q CA 1.535 57.340 55.803 0.005 0.000 0.865 174 Q CB -0.185 28.525 28.738 -0.046 0.000 0.922 174 Q HN 0.787 nan 8.270 nan 0.000 0.445 175 Y N -1.457 118.794 120.300 -0.083 0.000 2.665 175 Y HA 0.618 5.168 4.550 -0.000 0.000 0.336 175 Y C -0.279 175.492 175.900 -0.214 0.000 1.085 175 Y CA -1.215 56.743 58.100 -0.237 0.000 1.096 175 Y CB 1.653 39.879 38.460 -0.390 0.000 1.301 175 Y HN -0.290 nan 8.280 nan 0.000 0.493 176 R N -0.032 120.394 120.500 -0.123 0.000 2.836 176 R HA 0.503 4.843 4.340 -0.000 0.000 0.269 176 R C -1.791 174.522 176.300 0.021 0.000 1.010 176 R CA -1.053 54.964 56.100 -0.138 0.000 0.930 176 R CB 1.866 32.065 30.300 -0.168 0.000 1.218 176 R HN 0.467 nan 8.270 nan 0.000 0.473 177 F N 0.313 120.422 119.950 0.264 0.000 2.429 177 F HA 0.037 4.564 4.527 -0.000 0.000 0.348 177 F C 1.982 178.084 175.800 0.504 0.000 1.109 177 F CA 0.263 58.496 58.000 0.388 0.000 1.232 177 F CB 1.425 40.597 39.000 0.287 0.000 1.157 177 F HN 0.654 nan 8.300 nan 0.000 0.564 178 T N -1.970 112.979 114.554 0.659 0.000 2.904 178 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 178 T C 1.054 175.932 174.700 0.296 0.000 1.059 178 T CA 0.675 63.043 62.100 0.447 0.000 1.137 178 T CB -0.330 68.719 68.868 0.301 0.000 0.879 178 T HN 0.516 nan 8.240 nan 0.000 0.467 179 T N 3.061 117.795 114.554 0.300 0.000 2.913 179 T HA 0.306 4.656 4.350 -0.000 0.000 0.297 179 T C -2.672 172.138 174.700 0.184 0.000 1.029 179 T CA -1.683 60.528 62.100 0.185 0.000 1.104 179 T CB 0.426 69.370 68.868 0.126 0.000 0.964 179 T HN 0.036 nan 8.240 nan 0.000 0.532 180 P HA 0.104 nan 4.420 nan 0.000 0.250 180 P C -0.979 176.387 177.300 0.109 0.000 1.198 180 P CA 0.465 63.644 63.100 0.130 0.000 1.118 180 P CB -0.014 31.755 31.700 0.114 0.000 1.208 181 D N 2.851 123.332 120.400 0.136 0.000 2.358 181 D HA 0.048 4.688 4.640 -0.000 0.000 0.253 181 D C 0.946 177.342 176.300 0.160 0.000 1.288 181 D CA -0.206 53.863 54.000 0.115 0.000 0.950 181 D CB 1.137 41.984 40.800 0.079 0.000 1.197 181 D HN 0.135 nan 8.370 nan 0.000 0.550 182 T N 2.051 116.685 114.554 0.135 0.000 2.464 182 T HA -0.402 3.948 4.350 -0.000 0.000 0.245 182 T C 1.795 176.599 174.700 0.173 0.000 1.298 182 T CA 1.856 64.039 62.100 0.139 0.000 1.152 182 T CB -1.447 67.493 68.868 0.121 0.000 0.854 182 T HN 0.658 nan 8.240 nan 0.000 0.428 183 Y N 3.350 123.700 120.300 0.083 0.000 2.136 183 Y HA -0.329 4.221 4.550 -0.000 0.000 0.271 183 Y C 1.828 177.784 175.900 0.092 0.000 1.252 183 Y CA 1.838 59.988 58.100 0.084 0.000 1.117 183 Y CB -0.404 38.115 38.460 0.099 0.000 0.932 183 Y HN 0.463 nan 8.280 nan 0.000 0.512 184 S N 0.205 115.885 115.700 -0.033 0.000 2.560 184 S HA 0.277 4.747 4.470 -0.000 0.000 0.227 184 S C -0.184 174.458 174.600 0.070 0.000 1.280 184 S CA -0.189 57.944 58.200 -0.113 0.000 1.260 184 S CB 0.443 63.620 63.200 -0.038 0.000 1.002 184 S HN 0.405 nan 8.310 nan 0.000 0.509 185 S N 1.212 116.934 115.700 0.037 0.000 2.422 185 S HA 0.644 5.114 4.470 -0.000 0.000 0.308 185 S C 0.865 175.465 174.600 0.000 0.000 1.097 185 S CA -0.360 57.876 58.200 0.060 0.000 1.099 185 S CB 1.063 64.285 63.200 0.037 0.000 0.976 185 S HN 0.669 nan 8.310 nan 0.000 0.471 186 A N 3.947 126.811 122.820 0.074 0.000 2.238 186 A HA 0.604 4.924 4.320 -0.000 0.000 0.208 186 A C 1.341 178.974 177.584 0.082 0.000 1.177 186 A CA 0.461 52.550 52.037 0.086 0.000 0.804 186 A CB -1.236 17.934 19.000 0.284 0.000 0.823 186 A HN 2.038 nan 8.150 nan 0.000 0.482 187 G N -2.042 106.664 108.800 -0.157 0.000 2.409 187 G HA2 0.070 4.030 3.960 -0.000 0.000 0.421 187 G HA3 0.070 4.030 3.960 -0.000 0.000 0.421 187 G C -0.785 173.856 174.900 -0.432 0.000 1.259 187 G CA -0.460 44.458 45.100 -0.303 0.000 1.011 187 G HN 0.525 nan 8.290 nan 0.000 0.497 188 Y N -1.231 119.169 120.300 0.168 0.000 2.576 188 Y HA 0.788 5.338 4.550 -0.000 0.000 0.346 188 Y C 0.544 176.564 175.900 0.200 0.000 1.018 188 Y CA -1.103 57.098 58.100 0.168 0.000 1.050 188 Y CB 2.036 40.558 38.460 0.103 0.000 1.280 188 Y HN 0.551 nan 8.280 nan 0.000 0.474 189 I N 2.263 123.019 120.570 0.309 0.000 2.389 189 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 189 I C -0.679 175.509 176.117 0.118 0.000 0.999 189 I CA -0.465 60.944 61.300 0.182 0.000 1.129 189 I CB 1.879 39.892 38.000 0.022 0.000 1.288 189 I HN 0.778 nan 8.210 nan 0.000 0.444 190 T N 2.097 116.638 114.554 -0.022 0.000 2.916 190 T HA 0.549 4.899 4.350 -0.000 0.000 0.292 190 T C -0.851 173.484 174.700 -0.608 0.000 1.055 190 T CA -0.758 61.149 62.100 -0.323 0.000 1.009 190 T CB 2.080 70.913 68.868 -0.058 0.000 1.118 190 T HN 0.620 nan 8.240 nan 0.000 0.497 191 C N 2.438 121.041 119.300 -1.162 0.000 2.547 191 C HA 0.900 5.360 4.460 -0.000 0.000 0.313 191 C C -1.822 172.601 174.990 -0.945 0.000 1.191 191 C CA -0.623 57.819 59.018 -0.961 0.000 1.474 191 C CB -0.279 26.629 27.740 -1.387 0.000 2.081 191 C HN 0.924 nan 8.230 nan 0.000 0.476 192 W N 2.517 123.626 121.300 -0.317 0.000 3.029 192 W HA 0.527 5.187 4.660 -0.000 0.000 0.339 192 W C -1.133 175.265 176.519 -0.202 0.000 1.198 192 W CA -0.713 56.510 57.345 -0.203 0.000 1.148 192 W CB 0.494 29.881 29.460 -0.122 0.000 1.451 192 W HN 0.544 nan 8.180 nan 0.000 0.564 193 Y N 1.835 122.236 120.300 0.169 0.000 2.359 193 Y HA 0.086 4.636 4.550 -0.000 0.000 0.334 193 Y C 1.536 177.476 175.900 0.067 0.000 1.058 193 Y CA 0.194 58.342 58.100 0.080 0.000 1.244 193 Y CB 1.264 39.761 38.460 0.060 0.000 1.187 193 Y HN 0.453 nan 8.280 nan 0.000 0.510 194 Q N 1.821 121.712 119.800 0.153 0.000 2.089 194 Q HA -0.047 4.293 4.340 -0.000 0.000 0.195 194 Q C 1.245 177.292 176.000 0.077 0.000 0.963 194 Q CA 2.025 57.877 55.803 0.081 0.000 0.834 194 Q CB 0.238 29.000 28.738 0.039 0.000 0.906 194 Q HN 0.877 nan 8.270 nan 0.000 0.452 195 T N -2.699 111.909 114.554 0.090 0.000 2.995 195 T HA 0.389 4.739 4.350 -0.000 0.000 0.170 195 T C 0.259 175.010 174.700 0.086 0.000 0.844 195 T CA -0.028 62.107 62.100 0.058 0.000 1.137 195 T CB -0.172 68.706 68.868 0.017 0.000 2.193 195 T HN 0.195 nan 8.240 nan 0.000 0.384 196 N N -0.634 118.117 118.700 0.086 0.000 3.364 196 N HA 0.457 5.197 4.740 -0.000 0.000 0.294 196 N C -2.371 173.245 175.510 0.178 0.000 1.562 196 N CA -1.121 51.979 53.050 0.083 0.000 0.862 196 N CB 1.401 39.890 38.487 0.002 0.000 1.691 196 N HN 0.441 nan 8.380 nan 0.000 0.572 197 F N 1.985 121.940 119.950 0.008 0.000 2.347 197 F HA 0.618 5.145 4.527 -0.000 0.000 0.366 197 F C -1.165 174.640 175.800 0.008 0.000 1.107 197 F CA -0.438 57.588 58.000 0.044 0.000 1.058 197 F CB 0.364 39.444 39.000 0.134 0.000 1.236 197 F HN 0.131 nan 8.300 nan 0.000 0.456 198 V N 6.576 126.445 119.914 -0.076 0.000 2.547 198 V HA 0.770 4.890 4.120 -0.000 0.000 0.299 198 V C -0.368 175.651 176.094 -0.125 0.000 1.040 198 V CA -0.772 61.512 62.300 -0.026 0.000 0.913 198 V CB 1.374 33.175 31.823 -0.037 0.000 0.992 198 V HN 0.692 nan 8.190 nan 0.000 0.449 199 V N 1.668 121.581 119.914 -0.001 0.000 3.049 199 V HA 0.792 4.912 4.120 -0.000 0.000 0.309 199 V C -2.596 173.513 176.094 0.025 0.000 1.148 199 V CA -1.628 60.670 62.300 -0.002 0.000 0.990 199 V CB 1.855 33.731 31.823 0.088 0.000 1.039 199 V HN 0.754 nan 8.190 nan 0.000 0.430 200 P HA 0.527 nan 4.420 nan 0.000 0.282 200 P C -2.801 174.518 177.300 0.031 0.000 1.287 200 P CA -1.595 61.516 63.100 0.018 0.000 0.792 200 P CB 0.116 31.823 31.700 0.010 0.000 1.163 201 P HA 0.013 nan 4.420 nan 0.000 0.272 201 P C -0.139 177.179 177.300 0.030 0.000 1.240 201 P CA 0.099 63.216 63.100 0.029 0.000 0.791 201 P CB 0.021 31.734 31.700 0.021 0.000 0.978 202 N N -2.111 116.608 118.700 0.032 0.000 2.747 202 N HA -0.104 4.635 4.740 -0.000 0.000 0.249 202 N C -0.673 174.860 175.510 0.038 0.000 1.107 202 N CA 1.147 54.216 53.050 0.031 0.000 0.707 202 N CB -2.119 36.382 38.487 0.023 0.000 1.054 202 N HN 0.463 nan 8.380 nan 0.000 0.555 203 T N 0.604 115.189 114.554 0.051 0.000 2.876 203 T HA 0.465 4.815 4.350 -0.000 0.000 0.289 203 T C -2.453 172.301 174.700 0.091 0.000 1.014 203 T CA -1.103 61.036 62.100 0.064 0.000 0.986 203 T CB 2.605 71.511 68.868 0.063 0.000 1.021 203 T HN -0.201 nan 8.240 nan 0.000 0.458 204 P HA 0.119 nan 4.420 nan 0.000 0.262 204 P C 0.404 177.811 177.300 0.179 0.000 1.182 204 P CA -0.062 63.103 63.100 0.108 0.000 0.761 204 P CB 0.360 32.118 31.700 0.097 0.000 0.795 205 N N 0.951 119.726 118.700 0.126 0.000 2.362 205 N HA 0.025 4.765 4.740 -0.000 0.000 0.204 205 N C 0.042 175.524 175.510 -0.047 0.000 1.166 205 N CA 0.433 53.551 53.050 0.114 0.000 0.831 205 N CB 0.029 38.540 38.487 0.040 0.000 1.008 205 N HN 0.534 nan 8.380 nan 0.000 0.472 206 T N -3.150 111.419 114.554 0.024 0.000 2.868 206 T HA 0.831 5.181 4.350 -0.000 0.000 0.306 206 T C -1.067 173.707 174.700 0.124 0.000 1.224 206 T CA -0.940 61.104 62.100 -0.093 0.000 1.012 206 T CB 2.504 71.333 68.868 -0.065 0.000 1.221 206 T HN -0.001 nan 8.240 nan 0.000 0.499 207 A N 1.138 124.046 122.820 0.147 0.000 2.612 207 A HA 0.789 5.109 4.320 -0.000 0.000 0.293 207 A C -1.182 176.457 177.584 0.092 0.000 1.075 207 A CA -0.943 51.182 52.037 0.146 0.000 0.680 207 A CB 1.474 20.617 19.000 0.240 0.000 1.279 207 A HN 0.761 nan 8.150 nan 0.000 0.411 208 E N 0.316 120.509 120.200 -0.011 0.000 2.239 208 E HA 0.636 4.986 4.350 -0.000 0.000 0.261 208 E C -0.681 175.962 176.600 0.072 0.000 1.016 208 E CA -0.540 55.886 56.400 0.044 0.000 0.882 208 E CB 1.811 31.527 29.700 0.027 0.000 1.190 208 E HN 0.720 nan 8.360 nan 0.000 0.415 209 M N 1.504 121.214 119.600 0.184 0.000 2.386 209 M HA 0.382 4.862 4.480 -0.000 0.000 0.293 209 M C -1.922 174.520 176.300 0.237 0.000 1.120 209 M CA -0.530 54.964 55.300 0.324 0.000 0.909 209 M CB 1.357 34.240 32.600 0.472 0.000 1.661 209 M HN 0.368 nan 8.290 nan 0.000 0.452 210 L N 3.647 125.005 121.223 0.225 0.000 2.331 210 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 210 L C -1.158 175.699 176.870 -0.022 0.000 1.022 210 L CA -0.815 54.026 54.840 0.003 0.000 0.812 210 L CB 1.978 43.947 42.059 -0.150 0.000 1.257 210 L HN 0.799 nan 8.230 nan 0.000 0.435 211 C N 2.164 121.313 119.300 -0.252 0.000 2.408 211 C HA 0.669 5.129 4.460 -0.000 0.000 0.321 211 C C -0.285 174.418 174.990 -0.478 0.000 1.245 211 C CA -0.976 57.871 59.018 -0.285 0.000 1.523 211 C CB 0.365 28.030 27.740 -0.124 0.000 2.178 211 C HN 0.467 nan 8.230 nan 0.000 0.488 212 F N 1.291 121.023 119.950 -0.363 0.000 2.598 212 F HA 0.842 5.369 4.527 -0.000 0.000 0.327 212 F C 0.116 175.698 175.800 -0.363 0.000 1.057 212 F CA -1.087 56.740 58.000 -0.288 0.000 0.957 212 F CB 1.430 40.274 39.000 -0.260 0.000 1.278 212 F HN 0.359 nan 8.300 nan 0.000 0.484 213 V N 1.198 121.011 119.914 -0.168 0.000 2.932 213 V HA 0.797 4.917 4.120 -0.000 0.000 0.307 213 V C -1.222 174.649 176.094 -0.372 0.000 1.147 213 V CA -0.175 61.853 62.300 -0.454 0.000 0.951 213 V CB 2.118 33.578 31.823 -0.605 0.000 1.031 213 V HN 1.005 nan 8.190 nan 0.000 0.426 214 S N 3.701 119.133 115.700 -0.447 0.000 2.672 214 S HA 0.881 5.351 4.470 -0.000 0.000 0.271 214 S C -0.336 173.989 174.600 -0.459 0.000 1.171 214 S CA -0.267 57.702 58.200 -0.386 0.000 0.817 214 S CB 1.361 64.403 63.200 -0.263 0.000 1.150 214 S HN 1.661 nan 8.310 nan 0.000 0.478 215 G N -0.575 107.943 108.800 -0.471 0.000 2.400 215 G HA2 0.553 4.513 3.960 -0.000 0.000 0.333 215 G HA3 0.553 4.513 3.960 -0.000 0.000 0.333 215 G C -0.074 174.728 174.900 -0.163 0.000 1.143 215 G CA -0.678 44.142 45.100 -0.468 0.000 0.914 215 G HN 0.934 nan 8.290 nan 0.000 0.480 216 C N 0.403 119.681 119.300 -0.036 0.000 2.641 216 C HA 0.234 4.694 4.460 -0.000 0.000 0.318 216 C C 2.458 177.472 174.990 0.041 0.000 1.490 216 C CA -0.364 58.658 59.018 0.005 0.000 2.260 216 C CB 1.230 28.989 27.740 0.032 0.000 2.103 216 C HN 0.947 nan 8.230 nan 0.000 0.641 217 K N 0.969 121.380 120.400 0.018 0.000 2.211 217 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 217 K C 0.655 177.261 176.600 0.010 0.000 1.047 217 K CA 2.306 58.600 56.287 0.011 0.000 0.935 217 K CB -0.362 32.136 32.500 -0.003 0.000 0.728 217 K HN 0.783 nan 8.250 nan 0.000 0.452 218 D N 0.159 120.565 120.400 0.011 0.000 2.328 218 D HA -0.051 4.589 4.640 -0.000 0.000 0.221 218 D C 0.018 176.281 176.300 -0.062 0.000 1.072 218 D CA -0.510 53.460 54.000 -0.049 0.000 0.850 218 D CB -0.424 40.326 40.800 -0.083 0.000 0.922 218 D HN 0.182 nan 8.370 nan 0.000 0.516 219 F N 1.214 121.101 119.950 -0.106 0.000 2.518 219 F HA 0.307 4.833 4.527 -0.000 0.000 0.359 219 F C -0.235 175.499 175.800 -0.110 0.000 1.118 219 F CA -0.538 57.407 58.000 -0.091 0.000 1.287 219 F CB 0.782 39.758 39.000 -0.041 0.000 1.132 219 F HN 0.083 nan 8.300 nan 0.000 0.587 220 C N 7.457 126.222 119.300 -0.892 0.000 3.090 220 C HA 0.674 5.133 4.460 -0.000 0.000 0.347 220 C C -1.385 173.221 174.990 -0.639 0.000 1.147 220 C CA -1.018 57.649 59.018 -0.585 0.000 1.305 220 C CB 0.366 27.906 27.740 -0.333 0.000 1.692 220 C HN 0.862 nan 8.230 nan 0.000 0.506 221 L N 4.105 125.036 121.223 -0.485 0.000 2.341 221 L HA 0.802 5.142 4.340 -0.000 0.000 0.267 221 L C -0.122 176.542 176.870 -0.344 0.000 1.009 221 L CA -0.613 53.969 54.840 -0.429 0.000 0.819 221 L CB 1.924 43.545 42.059 -0.730 0.000 1.323 221 L HN 0.729 nan 8.230 nan 0.000 0.425 222 R N 2.190 122.639 120.500 -0.086 0.000 2.739 222 R HA 0.533 4.873 4.340 -0.000 0.000 0.271 222 R C -1.096 175.286 176.300 0.136 0.000 1.010 222 R CA -0.821 55.283 56.100 0.006 0.000 0.897 222 R CB 1.914 32.122 30.300 -0.154 0.000 1.236 222 R HN 0.697 nan 8.270 nan 0.000 0.466 223 M N 2.432 122.087 119.600 0.091 0.000 3.865 223 M HA -0.169 4.311 4.480 -0.000 0.000 0.160 223 M C -1.188 175.125 176.300 0.023 0.000 1.498 223 M CA 0.604 55.893 55.300 -0.018 0.000 1.040 223 M CB -0.497 31.933 32.600 -0.284 0.000 1.331 223 M HN 0.769 nan 8.290 nan 0.000 0.362 224 A N 5.058 127.855 122.820 -0.037 0.000 2.531 224 A HA 0.559 4.879 4.320 -0.000 0.000 0.236 224 A C 0.350 177.814 177.584 -0.199 0.000 1.062 224 A CA 0.957 52.788 52.037 -0.344 0.000 0.760 224 A CB 0.343 19.151 19.000 -0.319 0.000 0.995 224 A HN 0.882 nan 8.150 nan 0.000 0.501 225 R N 1.096 121.476 120.500 -0.200 0.000 2.752 225 R HA 0.516 4.856 4.340 -0.000 0.000 0.271 225 R C -1.700 174.590 176.300 -0.017 0.000 1.026 225 R CA -0.982 55.071 56.100 -0.078 0.000 0.901 225 R CB 0.861 31.135 30.300 -0.044 0.000 1.243 225 R HN 0.475 nan 8.270 nan 0.000 0.463 226 D N 0.783 121.181 120.400 -0.003 0.000 2.313 226 D HA 0.122 4.762 4.640 -0.000 0.000 0.247 226 D C -0.469 175.774 176.300 -0.095 0.000 1.094 226 D CA 0.219 54.230 54.000 0.019 0.000 0.925 226 D CB 1.911 42.724 40.800 0.022 0.000 1.188 226 D HN 0.417 nan 8.370 nan 0.000 0.430 227 T N 0.013 114.422 114.554 -0.241 0.000 2.913 227 T HA 0.109 4.459 4.350 -0.000 0.000 0.287 227 T C 0.440 175.055 174.700 -0.143 0.000 1.008 227 T CA -0.675 61.218 62.100 -0.346 0.000 1.067 227 T CB 0.584 69.016 68.868 -0.726 0.000 0.996 227 T HN 0.357 nan 8.240 nan 0.000 0.513 228 D N 3.377 123.716 120.400 -0.102 0.000 2.462 228 D HA 0.072 4.712 4.640 -0.000 0.000 0.221 228 D C 1.234 177.527 176.300 -0.013 0.000 1.173 228 D CA -0.050 53.928 54.000 -0.037 0.000 0.831 228 D CB -0.102 40.690 40.800 -0.014 0.000 1.001 228 D HN 0.441 nan 8.370 nan 0.000 0.499 229 L N -0.227 120.980 121.223 -0.027 0.000 2.628 229 L HA 0.214 4.554 4.340 -0.000 0.000 0.229 229 L C 0.298 177.224 176.870 0.093 0.000 1.137 229 L CA 0.118 54.972 54.840 0.024 0.000 0.909 229 L CB -0.193 41.862 42.059 -0.007 0.000 1.137 229 L HN 0.210 nan 8.230 nan 0.000 0.470 230 H N 1.051 120.096 119.070 -0.041 0.000 3.085 230 H HA 0.366 4.922 4.556 -0.000 0.000 0.356 230 H C -1.511 173.809 175.328 -0.014 0.000 1.178 230 H CA -0.571 55.466 56.048 -0.017 0.000 1.214 230 H CB 2.369 32.126 29.762 -0.007 0.000 1.881 230 H HN 0.070 nan 8.280 nan 0.000 0.538 231 K N 2.686 122.750 120.400 -0.561 0.000 2.430 231 K HA 0.419 4.739 4.320 -0.000 0.000 0.268 231 K C -1.407 174.992 176.600 -0.335 0.000 1.043 231 K CA -1.086 55.023 56.287 -0.296 0.000 0.899 231 K CB 2.633 35.036 32.500 -0.162 0.000 1.472 231 K HN 0.438 nan 8.250 nan 0.000 0.451 232 Q N 0.965 120.683 119.800 -0.137 0.000 2.275 232 Q HA 0.213 4.553 4.340 -0.000 0.000 0.266 232 Q C -0.932 175.037 176.000 -0.052 0.000 1.002 232 Q CA -0.471 55.286 55.803 -0.078 0.000 0.761 232 Q CB 1.795 30.526 28.738 -0.011 0.000 1.255 232 Q HN 0.859 nan 8.270 nan 0.000 0.446 233 T N -0.110 114.414 114.554 -0.050 0.000 3.134 233 T HA 0.564 4.914 4.350 -0.000 0.000 0.260 233 T C 0.416 175.104 174.700 -0.021 0.000 1.027 233 T CA 0.222 62.301 62.100 -0.035 0.000 0.913 233 T CB 0.666 69.511 68.868 -0.039 0.000 1.046 233 T HN 0.546 nan 8.240 nan 0.000 0.553 234 G N 1.724 110.515 108.800 -0.015 0.000 2.559 234 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 234 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 234 G C -3.266 171.633 174.900 -0.001 0.000 1.424 234 G CA -1.179 43.917 45.100 -0.007 0.000 0.786 234 G HN 0.050 nan 8.290 nan 0.000 0.485 235 P HA 0.364 nan 4.420 nan 0.000 0.271 235 P C -0.502 176.803 177.300 0.009 0.000 1.216 235 P CA -0.082 63.022 63.100 0.007 0.000 0.776 235 P CB 1.366 33.069 31.700 0.005 0.000 0.881 236 I N 2.775 123.354 120.570 0.014 0.000 2.297 236 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 236 I C 1.327 177.452 176.117 0.014 0.000 1.033 236 I CA -0.181 61.130 61.300 0.018 0.000 1.253 236 I CB 1.071 39.087 38.000 0.027 0.000 1.396 236 I HN 0.403 nan 8.210 nan 0.000 0.476 237 T N 1.805 116.366 114.554 0.011 0.000 2.937 237 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 237 T C -0.163 174.541 174.700 0.008 0.000 1.012 237 T CA -0.725 61.380 62.100 0.008 0.000 0.997 237 T CB 1.803 70.675 68.868 0.006 0.000 1.136 237 T HN 0.503 nan 8.240 nan 0.000 0.551 238 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 0.004 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481