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 3b9k_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVRLQESGPG LVQPSQTLSL TcSVSGFSLI SDSVHWVRQP PGKGLEWMGG DATA SEQUENCE IWADGSTEYN SALKSRLSIS RDTSKSQGFL KLQTDDTAIY FcTSNRESYF DATA SEQUENCE DYWGQGTMVT VSSAQTTAPS VYPLAPGCGD XXTTSSTVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXN SGALSSDXXX VHTFPAVLQS XXXXGLYTLT SSVTSSTWXP DATA SEQUENCE SQXTVTcNXV AHPASSTKVD KAVXXXXXEA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.028 176.000 0.046 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 1 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 2 V N 2.209 122.158 119.914 0.058 0.000 2.628 2 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 2 V C -0.444 175.716 176.094 0.110 0.000 1.045 2 V CA -0.514 61.826 62.300 0.066 0.000 0.905 2 V CB 2.049 33.824 31.823 -0.080 0.000 0.997 2 V HN 0.606 nan 8.190 nan 0.000 0.436 3 R N 3.468 124.039 120.500 0.117 0.000 2.651 3 R HA 0.713 5.053 4.340 -0.000 0.000 0.278 3 R C -2.007 174.347 176.300 0.091 0.000 1.010 3 R CA -0.809 55.356 56.100 0.107 0.000 0.896 3 R CB 2.243 32.577 30.300 0.057 0.000 1.211 3 R HN 0.477 nan 8.270 nan 0.000 0.456 4 L N 1.760 123.050 121.223 0.112 0.000 2.346 4 L HA 0.513 4.853 4.340 -0.000 0.000 0.276 4 L C -0.496 176.407 176.870 0.054 0.000 1.006 4 L CA -0.410 54.464 54.840 0.058 0.000 0.817 4 L CB 1.916 44.018 42.059 0.072 0.000 1.272 4 L HN 0.497 nan 8.230 nan 0.000 0.421 5 Q N 2.063 121.873 119.800 0.016 0.000 2.309 5 Q HA 0.409 4.749 4.340 -0.000 0.000 0.254 5 Q C -1.521 174.506 176.000 0.046 0.000 0.938 5 Q CA -0.613 55.215 55.803 0.041 0.000 0.789 5 Q CB 1.734 30.490 28.738 0.030 0.000 1.313 5 Q HN 0.635 nan 8.270 nan 0.000 0.438 6 E N 1.265 121.516 120.200 0.086 0.000 2.266 6 E HA 0.504 4.854 4.350 -0.000 0.000 0.277 6 E C -0.886 175.791 176.600 0.128 0.000 1.018 6 E CA -0.297 56.195 56.400 0.152 0.000 0.840 6 E CB 1.683 31.521 29.700 0.230 0.000 1.082 6 E HN 0.549 nan 8.360 nan 0.000 0.395 7 S N 0.629 116.412 115.700 0.139 0.000 2.588 7 S HA 0.952 5.422 4.470 -0.000 0.000 0.275 7 S C -0.151 174.490 174.600 0.069 0.000 1.130 7 S CA -0.506 57.745 58.200 0.084 0.000 0.855 7 S CB 2.076 65.318 63.200 0.069 0.000 1.116 7 S HN 0.854 nan 8.310 nan 0.000 0.472 8 G N 0.780 109.597 108.800 0.028 0.000 2.347 8 G HA2 0.437 4.397 3.960 -0.000 0.000 0.303 8 G HA3 0.437 4.397 3.960 -0.000 0.000 0.303 8 G C -2.687 172.198 174.900 -0.025 0.000 1.481 8 G CA -0.578 44.517 45.100 -0.009 0.000 0.914 8 G HN 0.546 nan 8.290 nan 0.000 0.638 9 P HA -0.007 nan 4.420 nan 0.000 0.218 9 P C 1.873 179.156 177.300 -0.029 0.000 1.154 9 P CA 3.252 66.332 63.100 -0.032 0.000 0.872 9 P CB 0.068 31.744 31.700 -0.040 0.000 0.790 10 G N -2.129 106.650 108.800 -0.035 0.000 2.320 10 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 10 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 10 G C -0.110 174.783 174.900 -0.013 0.000 1.033 10 G CA 0.198 45.284 45.100 -0.023 0.000 0.620 10 G HN 0.535 nan 8.290 nan 0.000 0.517 11 L N 0.581 121.798 121.223 -0.010 0.000 2.406 11 L HA 0.877 5.217 4.340 -0.000 0.000 0.272 11 L C -0.583 176.298 176.870 0.018 0.000 0.980 11 L CA -1.026 53.826 54.840 0.020 0.000 0.831 11 L CB 2.237 44.309 42.059 0.022 0.000 1.253 11 L HN 0.668 nan 8.230 nan 0.000 0.406 12 V N 5.285 125.213 119.914 0.023 0.000 2.656 12 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 12 V C -0.518 175.594 176.094 0.029 0.000 1.051 12 V CA -0.382 61.922 62.300 0.006 0.000 0.893 12 V CB 2.127 33.929 31.823 -0.034 0.000 0.999 12 V HN 0.899 nan 8.190 nan 0.000 0.426 13 Q N 6.889 126.702 119.800 0.021 0.000 2.340 13 Q HA 0.367 4.707 4.340 -0.000 0.000 0.249 13 Q C -2.335 173.665 176.000 -0.000 0.000 0.957 13 Q CA -1.637 54.177 55.803 0.019 0.000 0.882 13 Q CB 1.153 29.899 28.738 0.013 0.000 1.235 13 Q HN 0.578 nan 8.270 nan 0.000 0.439 14 P HA -0.126 nan 4.420 nan 0.000 0.270 14 P C 0.192 177.480 177.300 -0.019 0.000 1.223 14 P CA 0.488 63.580 63.100 -0.013 0.000 0.785 14 P CB 1.119 32.808 31.700 -0.019 0.000 0.923 15 S N -1.044 114.643 115.700 -0.022 0.000 2.427 15 S HA -0.186 4.284 4.470 -0.000 0.000 0.253 15 S C 0.490 175.074 174.600 -0.028 0.000 1.246 15 S CA 1.380 59.566 58.200 -0.024 0.000 1.421 15 S CB -1.502 61.684 63.200 -0.022 0.000 1.769 15 S HN 0.710 nan 8.310 nan 0.000 0.620 16 Q N 0.067 119.849 119.800 -0.029 0.000 2.386 16 Q HA 0.606 4.946 4.340 -0.000 0.000 0.172 16 Q C -0.049 175.923 176.000 -0.047 0.000 1.009 16 Q CA 0.014 55.796 55.803 -0.035 0.000 1.039 16 Q CB 1.000 29.720 28.738 -0.031 0.000 1.544 16 Q HN 0.293 nan 8.270 nan 0.000 0.515 17 T N 0.454 114.973 114.554 -0.058 0.000 2.841 17 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 17 T C -1.563 173.079 174.700 -0.098 0.000 1.000 17 T CA -0.659 61.395 62.100 -0.077 0.000 0.977 17 T CB 0.742 69.565 68.868 -0.076 0.000 0.979 17 T HN 0.273 nan 8.240 nan 0.000 0.446 18 L N 4.577 125.722 121.223 -0.130 0.000 2.276 18 L HA 0.674 5.014 4.340 -0.000 0.000 0.286 18 L C -0.508 176.238 176.870 -0.207 0.000 1.061 18 L CA 0.361 55.090 54.840 -0.184 0.000 0.807 18 L CB 1.223 43.132 42.059 -0.249 0.000 1.177 18 L HN 0.624 nan 8.230 nan 0.000 0.429 19 S N 6.232 121.817 115.700 -0.191 0.000 2.605 19 S HA 0.709 5.179 4.470 -0.000 0.000 0.308 19 S C -0.724 173.774 174.600 -0.170 0.000 1.113 19 S CA -0.537 57.560 58.200 -0.171 0.000 1.049 19 S CB 0.998 64.133 63.200 -0.108 0.000 1.001 19 S HN 0.515 nan 8.310 nan 0.000 0.480 20 L N 2.343 123.431 121.223 -0.224 0.000 2.362 20 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 20 L C -0.166 176.753 176.870 0.082 0.000 1.002 20 L CA -0.657 54.099 54.840 -0.142 0.000 0.818 20 L CB 2.296 44.135 42.059 -0.367 0.000 1.298 20 L HN 0.464 nan 8.230 nan 0.000 0.420 21 T N 0.335 115.025 114.554 0.228 0.000 2.855 21 T HA 0.269 4.619 4.350 -0.000 0.000 0.281 21 T C -0.844 174.047 174.700 0.319 0.000 1.007 21 T CA -0.365 61.919 62.100 0.307 0.000 1.009 21 T CB 1.581 70.608 68.868 0.265 0.000 0.983 21 T HN 0.617 nan 8.240 nan 0.000 0.455 22 c N 4.670 123.395 118.600 0.208 0.000 2.294 22 c HA 0.655 5.225 4.570 -0.000 0.000 0.319 22 c C 0.336 174.352 174.090 -0.123 0.000 1.164 22 c CA -0.722 55.603 56.329 -0.008 0.000 1.497 22 c CB -1.571 40.761 42.510 -0.296 0.000 2.061 22 c HN 0.927 nan 8.230 nan 0.000 0.438 23 S N 5.542 121.191 115.700 -0.085 0.000 2.429 23 S HA 0.668 5.138 4.470 -0.000 0.000 0.302 23 S C -0.242 174.268 174.600 -0.150 0.000 1.115 23 S CA -0.586 57.539 58.200 -0.124 0.000 1.095 23 S CB 1.081 64.241 63.200 -0.067 0.000 0.987 23 S HN 1.335 nan 8.310 nan 0.000 0.474 24 V N 0.343 120.109 119.914 -0.247 0.000 2.713 24 V HA 0.921 5.041 4.120 -0.000 0.000 0.307 24 V C 0.025 175.900 176.094 -0.364 0.000 1.052 24 V CA -0.641 61.443 62.300 -0.361 0.000 0.967 24 V CB 1.366 32.750 31.823 -0.732 0.000 1.019 24 V HN 0.960 nan 8.190 nan 0.000 0.459 25 S N 2.102 117.612 115.700 -0.318 0.000 2.571 25 S HA 0.721 5.191 4.470 -0.000 0.000 0.284 25 S C 0.553 175.057 174.600 -0.161 0.000 1.128 25 S CA 0.553 58.628 58.200 -0.209 0.000 0.970 25 S CB 1.049 64.193 63.200 -0.094 0.000 1.039 25 S HN 2.796 nan 8.310 nan 0.000 0.485 26 G N 2.681 111.404 108.800 -0.128 0.000 2.141 26 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.231 26 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.231 26 G C -0.213 174.744 174.900 0.094 0.000 0.984 26 G CA 0.479 45.572 45.100 -0.011 0.000 0.660 26 G HN 1.887 nan 8.290 nan 0.000 0.525 27 F N -1.110 118.781 119.950 -0.099 0.000 2.703 27 F HA 0.801 5.328 4.527 0.000 0.000 0.308 27 F C -0.517 175.237 175.800 -0.077 0.000 1.126 27 F CA -0.947 56.992 58.000 -0.101 0.000 0.959 27 F CB 0.907 39.816 39.000 -0.152 0.000 1.297 27 F HN 0.510 nan 8.300 nan 0.000 0.441 28 S N 1.918 117.686 115.700 0.113 0.000 2.617 28 S HA 0.555 5.025 4.470 -0.000 0.000 0.283 28 S C 0.347 175.013 174.600 0.110 0.000 1.189 28 S CA -0.800 57.408 58.200 0.013 0.000 1.036 28 S CB 1.232 64.450 63.200 0.029 0.000 1.014 28 S HN 0.847 nan 8.310 nan 0.000 0.522 29 L N 3.766 125.001 121.223 0.021 0.000 2.492 29 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 29 L C 1.653 178.576 176.870 0.088 0.000 1.132 29 L CA 0.402 55.283 54.840 0.069 0.000 0.850 29 L CB -0.301 41.756 42.059 -0.003 0.000 0.966 29 L HN 0.721 nan 8.230 nan 0.000 0.454 30 I N -1.003 119.608 120.570 0.069 0.000 2.830 30 I HA -0.177 3.993 4.170 -0.000 0.000 0.263 30 I C 1.992 178.159 176.117 0.084 0.000 1.230 30 I CA 0.824 62.167 61.300 0.070 0.000 1.480 30 I CB 0.045 38.074 38.000 0.049 0.000 1.095 30 I HN 0.158 nan 8.210 nan 0.000 0.455 31 S N -1.224 114.536 115.700 0.101 0.000 2.497 31 S HA 0.143 4.613 4.470 -0.000 0.000 0.221 31 S C 0.321 174.986 174.600 0.108 0.000 1.037 31 S CA 0.068 58.323 58.200 0.093 0.000 0.920 31 S CB 0.392 63.643 63.200 0.085 0.000 0.800 31 S HN 0.264 nan 8.310 nan 0.000 0.505 32 D N 1.086 121.584 120.400 0.164 0.000 2.645 32 D HA 0.379 5.019 4.640 -0.000 0.000 0.228 32 D C -0.573 175.852 176.300 0.208 0.000 1.148 32 D CA -0.247 53.846 54.000 0.156 0.000 0.860 32 D CB 2.118 42.965 40.800 0.077 0.000 1.548 32 D HN 0.233 nan 8.370 nan 0.000 0.460 33 S N -0.490 115.337 115.700 0.212 0.000 2.632 33 S HA 0.594 5.064 4.470 -0.000 0.000 0.267 33 S C -0.095 174.569 174.600 0.107 0.000 1.276 33 S CA -0.567 57.750 58.200 0.196 0.000 0.998 33 S CB 1.149 64.530 63.200 0.301 0.000 0.953 33 S HN 0.210 nan 8.310 nan 0.000 0.547 34 V N 2.615 122.510 119.914 -0.031 0.000 2.444 34 V HA 0.465 4.585 4.120 -0.000 0.000 0.294 34 V C -0.405 175.492 176.094 -0.327 0.000 1.022 34 V CA -0.562 61.634 62.300 -0.175 0.000 0.850 34 V CB 1.068 32.756 31.823 -0.224 0.000 0.992 34 V HN 0.926 nan 8.190 nan 0.000 0.426 35 H N 2.216 121.000 119.070 -0.477 0.000 2.731 35 H HA 0.450 5.006 4.556 0.000 0.000 0.368 35 H C -1.586 173.400 175.328 -0.571 0.000 1.168 35 H CA -0.575 55.230 56.048 -0.405 0.000 1.181 35 H CB 2.426 31.943 29.762 -0.408 0.000 1.743 35 H HN 0.603 nan 8.280 nan 0.000 0.547 36 W N 1.412 122.661 121.300 -0.085 0.000 2.600 36 W HA 0.476 5.136 4.660 -0.000 0.000 0.325 36 W C -0.873 175.655 176.519 0.015 0.000 1.034 36 W CA -0.493 56.838 57.345 -0.024 0.000 1.226 36 W CB 1.584 31.040 29.460 -0.007 0.000 1.379 36 W HN 0.111 nan 8.180 nan 0.000 0.466 37 V N 4.445 124.559 119.914 0.334 0.000 2.656 37 V HA 0.628 4.748 4.120 -0.000 0.000 0.307 37 V C -0.126 176.194 176.094 0.377 0.000 1.051 37 V CA -1.213 61.294 62.300 0.344 0.000 0.893 37 V CB 1.774 33.827 31.823 0.383 0.000 0.999 37 V HN 0.614 nan 8.190 nan 0.000 0.426 38 R N 3.204 123.806 120.500 0.171 0.000 2.912 38 R HA 0.861 5.201 4.340 -0.000 0.000 0.262 38 R C -1.085 175.215 176.300 -0.000 0.000 1.057 38 R CA -0.970 55.072 56.100 -0.097 0.000 0.981 38 R CB 2.221 32.098 30.300 -0.705 0.000 1.201 38 R HN 0.596 nan 8.270 nan 0.000 0.484 39 Q N 1.247 121.000 119.800 -0.078 0.000 2.406 39 Q HA 0.355 4.695 4.340 -0.000 0.000 0.244 39 Q C -2.687 173.304 176.000 -0.016 0.000 0.884 39 Q CA -2.061 53.761 55.803 0.031 0.000 0.813 39 Q CB 2.593 31.430 28.738 0.165 0.000 1.368 39 Q HN 0.469 nan 8.270 nan 0.000 0.439 40 P HA 0.129 nan 4.420 nan 0.000 0.271 40 P C -2.572 174.753 177.300 0.042 0.000 1.218 40 P CA -1.031 62.080 63.100 0.017 0.000 0.780 40 P CB 0.013 31.730 31.700 0.028 0.000 0.901 41 P HA -0.035 nan 4.420 nan 0.000 0.260 41 P C 0.874 178.210 177.300 0.059 0.000 1.185 41 P CA 1.226 64.362 63.100 0.060 0.000 0.763 41 P CB -0.187 31.555 31.700 0.072 0.000 0.776 42 G N 1.593 110.427 108.800 0.055 0.000 2.147 42 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 42 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 42 G C 0.052 174.981 174.900 0.047 0.000 1.005 42 G CA -0.008 45.123 45.100 0.052 0.000 0.713 42 G HN 0.569 nan 8.290 nan 0.000 0.515 43 K N -0.801 119.627 120.400 0.048 0.000 2.430 43 K HA 0.706 5.026 4.320 -0.000 0.000 0.268 43 K C 0.693 177.323 176.600 0.050 0.000 1.043 43 K CA -0.192 56.122 56.287 0.046 0.000 0.899 43 K CB 1.032 33.559 32.500 0.045 0.000 1.472 43 K HN 0.436 nan 8.250 nan 0.000 0.451 44 G N 0.358 109.189 108.800 0.052 0.000 2.599 44 G HA2 0.448 4.408 3.960 -0.000 0.000 0.264 44 G HA3 0.448 4.408 3.960 -0.000 0.000 0.264 44 G C -0.263 174.683 174.900 0.077 0.000 1.200 44 G CA -0.603 44.532 45.100 0.059 0.000 0.896 44 G HN 0.287 nan 8.290 nan 0.000 0.536 45 L N -0.115 121.164 121.223 0.092 0.000 2.417 45 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 45 L C 0.595 177.562 176.870 0.163 0.000 1.158 45 L CA 0.054 54.976 54.840 0.137 0.000 0.819 45 L CB 1.030 43.179 42.059 0.150 0.000 1.112 45 L HN 0.509 nan 8.230 nan 0.000 0.458 46 E N 1.942 122.252 120.200 0.184 0.000 2.244 46 E HA 0.106 4.456 4.350 -0.000 0.000 0.260 46 E C -1.624 175.149 176.600 0.287 0.000 0.884 46 E CA -0.815 55.710 56.400 0.208 0.000 0.777 46 E CB 1.099 30.874 29.700 0.125 0.000 1.197 46 E HN 0.499 nan 8.360 nan 0.000 0.416 47 W N 7.298 128.707 121.300 0.182 0.000 2.381 47 W HA 0.080 4.740 4.660 -0.000 0.000 0.321 47 W C 0.232 176.866 176.519 0.193 0.000 1.407 47 W CA 0.186 57.656 57.345 0.209 0.000 1.274 47 W CB 0.482 30.104 29.460 0.269 0.000 1.310 47 W HN 0.717 nan 8.180 nan 0.000 0.551 48 M N 4.712 124.090 119.600 -0.370 0.000 2.276 48 M HA 0.297 4.777 4.480 -0.000 0.000 0.262 48 M C 1.234 177.006 176.300 -0.880 0.000 1.098 48 M CA 1.536 56.590 55.300 -0.410 0.000 1.167 48 M CB -0.308 32.240 32.600 -0.086 0.000 1.337 48 M HN 0.585 nan 8.290 nan 0.000 0.446 49 G N -1.171 106.994 108.800 -1.058 0.000 2.335 49 G HA2 0.493 4.453 3.960 -0.000 0.000 0.291 49 G HA3 0.493 4.453 3.960 -0.000 0.000 0.291 49 G C -1.651 172.970 174.900 -0.464 0.000 1.261 49 G CA -0.262 44.252 45.100 -0.977 0.000 0.871 49 G HN 0.485 nan 8.290 nan 0.000 0.491 50 G N -1.206 107.221 108.800 -0.622 0.000 2.616 50 G HA2 0.586 4.546 3.960 -0.000 0.000 0.294 50 G HA3 0.586 4.546 3.960 -0.000 0.000 0.294 50 G C -1.825 172.589 174.900 -0.809 0.000 1.489 50 G CA -0.404 44.122 45.100 -0.957 0.000 0.836 50 G HN 1.092 nan 8.290 nan 0.000 0.527 51 I N 1.212 121.439 120.570 -0.573 0.000 2.330 51 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 51 I C -0.443 175.544 176.117 -0.218 0.000 1.001 51 I CA -1.123 59.999 61.300 -0.297 0.000 1.193 51 I CB 0.675 38.630 38.000 -0.075 0.000 1.345 51 I HN 0.587 nan 8.210 nan 0.000 0.461 52 W N 5.238 126.549 121.300 0.019 0.000 2.161 52 W HA 0.398 5.058 4.660 -0.000 0.000 0.344 52 W C 1.566 178.130 176.519 0.076 0.000 1.262 52 W CA -0.264 57.136 57.345 0.091 0.000 1.270 52 W CB 0.682 30.206 29.460 0.107 0.000 1.126 52 W HN 0.596 nan 8.180 nan 0.000 0.598 53 A N 1.244 124.294 122.820 0.384 0.000 1.940 53 A HA -0.355 3.965 4.320 -0.000 0.000 0.221 53 A C 1.632 179.323 177.584 0.178 0.000 1.190 53 A CA 2.439 54.612 52.037 0.228 0.000 0.647 53 A CB -1.066 18.050 19.000 0.193 0.000 0.821 53 A HN 0.763 nan 8.150 nan 0.000 0.457 54 D N -2.496 118.015 120.400 0.186 0.000 2.378 54 D HA 0.274 4.913 4.640 -0.000 0.000 0.227 54 D C 1.196 177.576 176.300 0.132 0.000 1.012 54 D CA 1.231 55.308 54.000 0.127 0.000 0.905 54 D CB -0.542 40.310 40.800 0.086 0.000 0.895 54 D HN 0.990 nan 8.370 nan 0.000 0.532 55 G N -0.402 108.498 108.800 0.167 0.000 2.195 55 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.224 55 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.224 55 G C 0.361 175.360 174.900 0.165 0.000 0.990 55 G CA 0.238 45.424 45.100 0.144 0.000 0.639 55 G HN 0.803 nan 8.290 nan 0.000 0.514 56 S N 0.326 116.160 115.700 0.223 0.000 2.632 56 S HA 0.752 5.222 4.470 -0.000 0.000 0.271 56 S C 0.171 174.967 174.600 0.325 0.000 1.260 56 S CA 0.550 58.898 58.200 0.247 0.000 1.010 56 S CB 1.933 65.267 63.200 0.223 0.000 0.965 56 S HN 1.482 nan 8.310 nan 0.000 0.534 57 T N -0.590 114.102 114.554 0.230 0.000 2.918 57 T HA 0.724 5.074 4.350 -0.000 0.000 0.286 57 T C -1.034 173.718 174.700 0.086 0.000 1.026 57 T CA -0.834 61.290 62.100 0.041 0.000 1.031 57 T CB 1.430 70.293 68.868 -0.008 0.000 1.046 57 T HN 0.642 nan 8.240 nan 0.000 0.479 58 E N 0.807 120.905 120.200 -0.170 0.000 2.340 58 E HA 0.464 4.814 4.350 -0.000 0.000 0.273 58 E C -1.642 174.776 176.600 -0.303 0.000 0.891 58 E CA -0.548 55.899 56.400 0.077 0.000 0.757 58 E CB 2.575 32.598 29.700 0.539 0.000 1.231 58 E HN 0.768 nan 8.360 nan 0.000 0.439 59 Y N 0.122 120.497 120.300 0.126 0.000 2.553 59 Y HA 0.220 4.770 4.550 -0.000 0.000 0.347 59 Y C 0.610 176.420 175.900 -0.150 0.000 1.019 59 Y CA -1.036 56.973 58.100 -0.152 0.000 1.032 59 Y CB 1.459 39.870 38.460 -0.081 0.000 1.284 59 Y HN 0.355 nan 8.280 nan 0.000 0.466 60 N N 1.033 119.555 118.700 -0.296 0.000 2.483 60 N HA -0.077 4.662 4.740 -0.000 0.000 0.264 60 N C 1.198 176.770 175.510 0.104 0.000 1.197 60 N CA 0.943 53.970 53.050 -0.037 0.000 0.927 60 N CB 1.606 40.002 38.487 -0.152 0.000 1.065 60 N HN 0.850 nan 8.380 nan 0.000 0.461 61 S N 3.866 119.671 115.700 0.175 0.000 2.378 61 S HA -0.276 4.194 4.470 -0.000 0.000 0.229 61 S C 1.797 176.442 174.600 0.075 0.000 1.052 61 S CA 2.078 60.354 58.200 0.127 0.000 1.084 61 S CB -0.452 62.828 63.200 0.133 0.000 0.950 61 S HN 0.755 nan 8.310 nan 0.000 0.440 62 A N 0.333 123.195 122.820 0.071 0.000 2.015 62 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 62 A C 2.110 179.706 177.584 0.020 0.000 1.163 62 A CA 1.378 53.443 52.037 0.046 0.000 0.646 62 A CB -0.434 18.599 19.000 0.054 0.000 0.806 62 A HN 0.620 nan 8.150 nan 0.000 0.448 63 L N -1.737 119.492 121.223 0.009 0.000 2.609 63 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 63 L C 2.134 178.960 176.870 -0.073 0.000 1.087 63 L CA 0.434 55.260 54.840 -0.023 0.000 0.874 63 L CB -0.207 41.841 42.059 -0.019 0.000 1.114 63 L HN 0.356 nan 8.230 nan 0.000 0.488 64 K N 1.284 121.643 120.400 -0.069 0.000 2.127 64 K HA -0.303 4.017 4.320 -0.000 0.000 0.212 64 K C 2.122 178.562 176.600 -0.268 0.000 1.050 64 K CA 2.271 58.443 56.287 -0.193 0.000 0.929 64 K CB -0.070 32.386 32.500 -0.073 0.000 0.715 64 K HN 0.405 nan 8.250 nan 0.000 0.457 65 S N 0.073 115.685 115.700 -0.147 0.000 2.527 65 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 65 S C 1.492 176.017 174.600 -0.125 0.000 0.985 65 S CA 0.455 58.579 58.200 -0.127 0.000 0.921 65 S CB -0.128 63.029 63.200 -0.072 0.000 0.772 65 S HN 0.523 nan 8.310 nan 0.000 0.529 66 R N -0.222 120.204 120.500 -0.124 0.000 2.508 66 R HA 0.510 4.850 4.340 -0.000 0.000 0.300 66 R C -0.518 175.707 176.300 -0.124 0.000 0.970 66 R CA -0.474 55.564 56.100 -0.103 0.000 1.102 66 R CB -0.166 30.094 30.300 -0.067 0.000 1.246 66 R HN 0.370 nan 8.270 nan 0.000 0.539 67 L N 1.605 122.714 121.223 -0.189 0.000 2.385 67 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 67 L C -1.054 175.663 176.870 -0.254 0.000 0.990 67 L CA -0.385 54.347 54.840 -0.179 0.000 0.821 67 L CB 2.317 44.302 42.059 -0.123 0.000 1.279 67 L HN 0.285 nan 8.230 nan 0.000 0.412 68 S N 4.782 120.435 115.700 -0.077 0.000 2.557 68 S HA 0.802 5.272 4.470 -0.000 0.000 0.291 68 S C -0.763 173.932 174.600 0.157 0.000 1.116 68 S CA -0.651 57.577 58.200 0.045 0.000 0.992 68 S CB 1.181 64.376 63.200 -0.009 0.000 1.028 68 S HN 0.485 nan 8.310 nan 0.000 0.484 69 I N 3.022 123.777 120.570 0.309 0.000 2.465 69 I HA 0.653 4.823 4.170 -0.000 0.000 0.291 69 I C 0.065 176.289 176.117 0.178 0.000 1.014 69 I CA -0.210 61.195 61.300 0.175 0.000 1.093 69 I CB 2.268 40.312 38.000 0.074 0.000 1.267 69 I HN 1.000 nan 8.210 nan 0.000 0.431 70 S N 6.097 121.932 115.700 0.226 0.000 2.705 70 S HA 0.839 5.309 4.470 -0.000 0.000 0.280 70 S C -0.894 173.902 174.600 0.326 0.000 1.174 70 S CA -0.997 57.352 58.200 0.247 0.000 0.823 70 S CB 2.601 65.941 63.200 0.233 0.000 1.162 70 S HN 0.772 nan 8.310 nan 0.000 0.487 71 R N -0.286 120.403 120.500 0.314 0.000 2.781 71 R HA 0.730 5.070 4.340 -0.000 0.000 0.269 71 R C -2.280 174.220 176.300 0.334 0.000 1.025 71 R CA -0.760 55.467 56.100 0.212 0.000 0.914 71 R CB 1.181 31.508 30.300 0.045 0.000 1.236 71 R HN 0.587 nan 8.270 nan 0.000 0.465 72 D N 0.169 120.707 120.400 0.231 0.000 2.473 72 D HA 0.255 4.895 4.640 -0.000 0.000 0.253 72 D C -0.269 176.068 176.300 0.061 0.000 1.233 72 D CA -0.469 53.660 54.000 0.215 0.000 0.908 72 D CB 2.326 43.343 40.800 0.362 0.000 1.170 72 D HN 0.541 nan 8.370 nan 0.000 0.558 73 T N 1.154 115.738 114.554 0.050 0.000 2.851 73 T HA -0.096 4.254 4.350 -0.000 0.000 0.262 73 T C 1.964 176.663 174.700 -0.001 0.000 1.043 73 T CA 1.605 63.713 62.100 0.013 0.000 1.140 73 T CB 0.056 68.941 68.868 0.029 0.000 0.872 73 T HN 0.561 nan 8.240 nan 0.000 0.446 74 S N 2.253 117.964 115.700 0.018 0.000 2.368 74 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 74 S C 1.715 176.313 174.600 -0.003 0.000 1.044 74 S CA 1.028 59.234 58.200 0.011 0.000 1.062 74 S CB -0.385 62.830 63.200 0.025 0.000 0.931 74 S HN 0.303 nan 8.310 nan 0.000 0.440 75 K N 1.250 121.656 120.400 0.011 0.000 2.458 75 K HA 0.311 4.631 4.320 -0.000 0.000 0.194 75 K C 0.423 176.989 176.600 -0.055 0.000 1.024 75 K CA 0.339 56.626 56.287 -0.001 0.000 1.108 75 K CB -0.288 32.243 32.500 0.051 0.000 0.846 75 K HN 0.404 nan 8.250 nan 0.000 0.518 76 S N 1.470 117.116 115.700 -0.089 0.000 3.631 76 S HA -0.179 4.291 4.470 -0.000 0.000 0.366 76 S C -0.378 174.091 174.600 -0.218 0.000 0.993 76 S CA 0.736 58.835 58.200 -0.169 0.000 1.167 76 S CB -0.963 62.115 63.200 -0.202 0.000 0.909 76 S HN 0.499 nan 8.310 nan 0.000 0.478 77 Q N -0.785 118.866 119.800 -0.248 0.000 2.372 77 Q HA 0.633 4.973 4.340 -0.000 0.000 0.273 77 Q C 0.146 175.752 176.000 -0.656 0.000 1.078 77 Q CA -0.397 55.143 55.803 -0.438 0.000 0.806 77 Q CB 2.288 30.757 28.738 -0.449 0.000 1.332 77 Q HN 0.426 nan 8.270 nan 0.000 0.435 78 G N 1.014 109.434 108.800 -0.633 0.000 2.473 78 G HA2 0.778 4.738 3.960 -0.000 0.000 0.321 78 G HA3 0.778 4.738 3.960 -0.000 0.000 0.321 78 G C -1.445 173.170 174.900 -0.475 0.000 1.200 78 G CA -0.297 44.512 45.100 -0.485 0.000 0.963 78 G HN 0.368 nan 8.290 nan 0.000 0.483 79 F N -0.302 119.819 119.950 0.286 0.000 2.569 79 F HA 0.533 5.060 4.527 0.000 0.000 0.312 79 F C -0.240 175.561 175.800 0.002 0.000 1.109 79 F CA -0.828 57.269 58.000 0.160 0.000 0.919 79 F CB 2.510 41.543 39.000 0.055 0.000 1.211 79 F HN 0.362 nan 8.300 nan 0.000 0.446 80 L N 4.220 125.343 121.223 -0.166 0.000 2.341 80 L HA 0.664 5.004 4.340 -0.000 0.000 0.278 80 L C -1.146 175.538 176.870 -0.310 0.000 1.005 80 L CA -0.470 54.049 54.840 -0.536 0.000 0.818 80 L CB 1.059 42.257 42.059 -1.436 0.000 1.259 80 L HN 0.446 nan 8.230 nan 0.000 0.418 81 K N 6.138 126.413 120.400 -0.208 0.000 2.375 81 K HA 0.750 5.070 4.320 -0.000 0.000 0.249 81 K C -1.469 175.036 176.600 -0.159 0.000 0.942 81 K CA -0.565 55.623 56.287 -0.164 0.000 0.806 81 K CB 2.581 35.018 32.500 -0.105 0.000 1.227 81 K HN 0.580 nan 8.250 nan 0.000 0.430 82 L N 2.104 123.313 121.223 -0.024 0.000 2.705 82 L HA 0.203 4.543 4.340 -0.000 0.000 0.260 82 L C -0.886 175.981 176.870 -0.004 0.000 0.921 82 L CA -0.601 54.231 54.840 -0.014 0.000 0.948 82 L CB 2.340 44.386 42.059 -0.021 0.000 1.427 82 L HN 0.497 nan 8.230 nan 0.000 0.432 83 Q N -0.321 119.484 119.800 0.008 0.000 2.169 83 Q HA 0.394 4.734 4.340 -0.000 0.000 0.234 83 Q C 1.085 177.097 176.000 0.020 0.000 0.980 83 Q CA -0.157 55.652 55.803 0.010 0.000 0.941 83 Q CB 1.272 30.018 28.738 0.013 0.000 1.199 83 Q HN 0.704 nan 8.270 nan 0.000 0.496 84 T N -2.602 111.960 114.554 0.012 0.000 2.915 84 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 84 T C 0.921 175.647 174.700 0.042 0.000 1.071 84 T CA 1.403 63.514 62.100 0.019 0.000 1.132 84 T CB -0.261 68.603 68.868 -0.007 0.000 0.878 84 T HN 0.739 nan 8.240 nan 0.000 0.479 85 D N 1.209 121.632 120.400 0.039 0.000 2.349 85 D HA -0.031 4.609 4.640 -0.000 0.000 0.224 85 D C 0.966 177.307 176.300 0.069 0.000 1.029 85 D CA 0.097 54.127 54.000 0.050 0.000 0.879 85 D CB -0.483 40.340 40.800 0.038 0.000 0.906 85 D HN 0.271 nan 8.370 nan 0.000 0.528 86 D N 0.386 120.838 120.400 0.085 0.000 2.371 86 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 86 D C 0.110 176.535 176.300 0.207 0.000 0.986 86 D CA 0.489 54.576 54.000 0.145 0.000 0.899 86 D CB -0.325 40.553 40.800 0.129 0.000 0.902 86 D HN 0.134 nan 8.370 nan 0.000 0.530 87 T N 1.488 116.131 114.554 0.148 0.000 2.793 87 T HA 0.397 4.747 4.350 -0.000 0.000 0.289 87 T C 0.267 175.057 174.700 0.150 0.000 0.956 87 T CA 0.070 62.267 62.100 0.163 0.000 1.177 87 T CB 0.673 69.624 68.868 0.138 0.000 0.897 87 T HN 0.161 nan 8.240 nan 0.000 0.533 88 A N 3.764 126.702 122.820 0.198 0.000 2.544 88 A HA 0.567 4.887 4.320 -0.000 0.000 0.291 88 A C -1.233 176.403 177.584 0.086 0.000 1.055 88 A CA -0.885 51.187 52.037 0.058 0.000 0.651 88 A CB 0.933 19.833 19.000 -0.167 0.000 1.296 88 A HN 0.603 nan 8.150 nan 0.000 0.431 89 I N 1.639 122.184 120.570 -0.043 0.000 2.452 89 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 89 I C -0.976 174.994 176.117 -0.245 0.000 1.079 89 I CA 0.344 61.571 61.300 -0.121 0.000 1.387 89 I CB -0.258 37.607 38.000 -0.226 0.000 1.404 89 I HN 0.497 nan 8.210 nan 0.000 0.522 90 Y N 6.766 126.963 120.300 -0.172 0.000 2.335 90 Y HA 0.382 4.932 4.550 0.000 0.000 0.339 90 Y C 0.048 175.912 175.900 -0.060 0.000 0.987 90 Y CA -0.502 57.598 58.100 -0.000 0.000 1.140 90 Y CB 0.784 39.310 38.460 0.110 0.000 1.173 90 Y HN 0.279 nan 8.280 nan 0.000 0.486 91 F N 2.365 122.538 119.950 0.371 0.000 2.399 91 F HA 0.562 5.089 4.527 -0.000 0.000 0.328 91 F C 0.375 176.257 175.800 0.137 0.000 1.084 91 F CA -1.074 57.104 58.000 0.296 0.000 1.053 91 F CB 0.955 40.178 39.000 0.370 0.000 1.209 91 F HN 0.500 nan 8.300 nan 0.000 0.502 92 c N 0.371 118.992 118.600 0.035 0.000 2.456 92 c HA 0.919 5.489 4.570 -0.000 0.000 0.325 92 c C -0.171 173.711 174.090 -0.347 0.000 1.217 92 c CA -0.420 55.587 56.329 -0.538 0.000 1.687 92 c CB 0.839 42.648 42.510 -1.168 0.000 2.270 92 c HN 0.943 nan 8.230 nan 0.000 0.499 93 T N 0.717 114.918 114.554 -0.588 0.000 2.778 93 T HA 0.803 5.153 4.350 -0.000 0.000 0.293 93 T C -0.882 173.506 174.700 -0.520 0.000 1.144 93 T CA -0.028 61.622 62.100 -0.751 0.000 1.010 93 T CB 1.920 69.784 68.868 -1.673 0.000 1.325 93 T HN 1.450 nan 8.240 nan 0.000 0.515 94 S N 0.714 116.176 115.700 -0.396 0.000 2.625 94 S HA 0.557 5.027 4.470 -0.000 0.000 0.271 94 S C -1.917 172.665 174.600 -0.029 0.000 1.161 94 S CA -0.758 57.361 58.200 -0.135 0.000 0.820 94 S CB 1.260 64.386 63.200 -0.123 0.000 1.137 94 S HN 0.889 nan 8.310 nan 0.000 0.470 95 N N 2.291 121.000 118.700 0.015 0.000 2.800 95 N HA 0.285 5.025 4.740 -0.000 0.000 0.240 95 N C 0.221 175.688 175.510 -0.072 0.000 1.096 95 N CA -0.589 52.447 53.050 -0.022 0.000 0.877 95 N CB 0.970 39.437 38.487 -0.034 0.000 1.138 95 N HN 0.622 nan 8.380 nan 0.000 0.509 96 R N 1.891 122.337 120.500 -0.089 0.000 2.051 96 R HA 0.066 4.406 4.340 -0.000 0.000 0.225 96 R C 0.773 176.984 176.300 -0.148 0.000 1.155 96 R CA 1.358 57.348 56.100 -0.183 0.000 0.945 96 R CB 0.281 30.397 30.300 -0.306 0.000 0.840 96 R HN 0.475 nan 8.270 nan 0.000 0.432 97 E N -0.565 119.580 120.200 -0.092 0.000 2.498 97 E HA 0.080 4.430 4.350 -0.000 0.000 0.203 97 E C -0.512 175.969 176.600 -0.198 0.000 1.013 97 E CA -0.115 56.214 56.400 -0.118 0.000 0.927 97 E CB 1.181 30.859 29.700 -0.037 0.000 1.012 97 E HN 0.274 nan 8.360 nan 0.000 0.482 98 S N -1.086 114.462 115.700 -0.253 0.000 2.794 98 S HA 0.333 4.803 4.470 -0.000 0.000 0.299 98 S C -0.657 173.657 174.600 -0.476 0.000 1.179 98 S CA -0.832 57.171 58.200 -0.330 0.000 0.838 98 S CB 0.248 63.350 63.200 -0.163 0.000 1.206 98 S HN 0.050 nan 8.310 nan 0.000 0.523 99 Y N 0.849 121.090 120.300 -0.098 0.000 2.928 99 Y HA 0.509 5.059 4.550 -0.000 0.000 0.390 99 Y C -0.861 174.882 175.900 -0.262 0.000 1.101 99 Y CA -1.066 56.951 58.100 -0.138 0.000 1.777 99 Y CB -0.597 37.790 38.460 -0.123 0.000 1.720 99 Y HN 0.369 nan 8.280 nan 0.000 0.484 100 F N 1.035 120.893 119.950 -0.154 0.000 2.402 100 F HA 0.296 4.823 4.527 -0.000 0.000 0.355 100 F C 0.472 176.181 175.800 -0.152 0.000 1.123 100 F CA -1.933 55.886 58.000 -0.301 0.000 1.021 100 F CB 1.226 39.927 39.000 -0.498 0.000 1.160 100 F HN 0.199 nan 8.300 nan 0.000 0.451 101 D N 0.269 120.647 120.400 -0.037 0.000 2.514 101 D HA 0.076 4.716 4.640 -0.000 0.000 0.225 101 D C -0.547 175.546 176.300 -0.344 0.000 1.159 101 D CA 0.222 54.159 54.000 -0.106 0.000 0.823 101 D CB -0.052 40.644 40.800 -0.173 0.000 1.097 101 D HN 0.277 nan 8.370 nan 0.000 0.519 102 Y N -0.552 119.686 120.300 -0.104 0.000 2.442 102 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 102 Y C -1.094 174.726 175.900 -0.134 0.000 0.976 102 Y CA -1.030 57.057 58.100 -0.021 0.000 1.040 102 Y CB 1.660 40.050 38.460 -0.117 0.000 1.228 102 Y HN -0.235 nan 8.280 nan 0.000 0.451 103 W N 0.547 121.903 121.300 0.094 0.000 3.033 103 W HA 0.701 5.361 4.660 0.000 0.000 0.336 103 W C 0.257 176.830 176.519 0.091 0.000 1.173 103 W CA -1.365 56.002 57.345 0.036 0.000 1.185 103 W CB 1.070 30.488 29.460 -0.071 0.000 1.425 103 W HN 0.700 nan 8.180 nan 0.000 0.536 104 G N 0.311 109.331 108.800 0.366 0.000 2.516 104 G HA2 0.333 4.293 3.960 -0.000 0.000 0.276 104 G HA3 0.333 4.293 3.960 -0.000 0.000 0.276 104 G C 0.364 175.513 174.900 0.415 0.000 1.390 104 G CA -0.285 45.002 45.100 0.311 0.000 1.050 104 G HN 0.619 nan 8.290 nan 0.000 0.519 105 Q N -1.601 118.386 119.800 0.312 0.000 2.352 105 Q HA 0.409 4.749 4.340 -0.000 0.000 0.212 105 Q C 0.875 177.028 176.000 0.255 0.000 0.888 105 Q CA 0.306 56.280 55.803 0.285 0.000 0.934 105 Q CB 0.520 29.353 28.738 0.158 0.000 1.093 105 Q HN 1.419 nan 8.270 nan 0.000 0.523 106 G N 0.664 109.521 108.800 0.094 0.000 2.719 106 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 106 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 106 G C -0.927 173.882 174.900 -0.152 0.000 1.201 106 G CA -0.213 44.639 45.100 -0.412 0.000 0.768 106 G HN 0.187 nan 8.290 nan 0.000 0.629 107 T N 1.373 115.861 114.554 -0.110 0.000 2.881 107 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 107 T C 0.304 175.013 174.700 0.015 0.000 0.990 107 T CA -0.187 61.906 62.100 -0.012 0.000 0.976 107 T CB 1.043 69.938 68.868 0.045 0.000 0.970 107 T HN 1.239 nan 8.240 nan 0.000 0.438 108 M N 5.907 125.511 119.600 0.006 0.000 2.228 108 M HA 0.551 5.031 4.480 -0.000 0.000 0.351 108 M C -1.397 174.936 176.300 0.055 0.000 1.233 108 M CA 0.048 55.370 55.300 0.037 0.000 1.129 108 M CB 0.385 32.993 32.600 0.013 0.000 1.604 108 M HN 0.375 nan 8.290 nan 0.000 0.457 109 V N 4.822 124.802 119.914 0.111 0.000 2.577 109 V HA 0.546 4.666 4.120 -0.000 0.000 0.303 109 V C -0.586 175.573 176.094 0.108 0.000 1.042 109 V CA -0.642 61.700 62.300 0.069 0.000 0.872 109 V CB 2.323 34.134 31.823 -0.019 0.000 0.998 109 V HN 0.912 nan 8.190 nan 0.000 0.423 110 T N 4.250 118.855 114.554 0.085 0.000 2.770 110 T HA 0.496 4.846 4.350 -0.000 0.000 0.283 110 T C -0.373 174.402 174.700 0.125 0.000 0.988 110 T CA -0.383 61.797 62.100 0.133 0.000 0.957 110 T CB 1.533 70.498 68.868 0.161 0.000 0.930 110 T HN 0.315 nan 8.240 nan 0.000 0.443 111 V N 3.514 123.499 119.914 0.119 0.000 2.318 111 V HA 0.672 4.791 4.120 -0.000 0.000 0.271 111 V C 0.153 176.299 176.094 0.087 0.000 1.030 111 V CA -0.262 62.089 62.300 0.084 0.000 0.844 111 V CB 0.825 32.681 31.823 0.054 0.000 1.015 111 V HN 0.928 nan 8.190 nan 0.000 0.460 112 S N 2.825 118.585 115.700 0.100 0.000 2.537 112 S HA 0.383 4.853 4.470 -0.000 0.000 0.271 112 S C 0.451 175.052 174.600 0.002 0.000 1.148 112 S CA 0.071 58.291 58.200 0.034 0.000 0.868 112 S CB 2.138 65.387 63.200 0.082 0.000 1.115 112 S HN 0.880 nan 8.310 nan 0.000 0.461 113 S N 2.384 118.028 115.700 -0.095 0.000 2.614 113 S HA 0.549 5.019 4.470 -0.000 0.000 0.230 113 S C 0.560 175.079 174.600 -0.135 0.000 0.952 113 S CA 0.020 58.173 58.200 -0.077 0.000 0.949 113 S CB -0.102 63.055 63.200 -0.072 0.000 0.786 113 S HN 1.011 nan 8.310 nan 0.000 0.478 114 A N 1.531 124.172 122.820 -0.299 0.000 2.316 114 A HA 0.625 4.945 4.320 -0.000 0.000 0.284 114 A C 0.197 177.752 177.584 -0.049 0.000 1.115 114 A CA -0.544 51.219 52.037 -0.456 0.000 0.812 114 A CB 0.431 18.590 19.000 -1.402 0.000 1.064 114 A HN 0.433 nan 8.150 nan 0.000 0.489 115 Q N 0.539 120.360 119.800 0.034 0.000 2.227 115 Q HA 0.296 4.636 4.340 -0.000 0.000 0.245 115 Q C -0.253 175.946 176.000 0.330 0.000 0.926 115 Q CA -0.141 55.768 55.803 0.177 0.000 0.895 115 Q CB 1.028 29.818 28.738 0.087 0.000 1.230 115 Q HN 0.733 nan 8.270 nan 0.000 0.450 116 T N 2.626 117.360 114.554 0.300 0.000 2.695 116 T HA 0.081 4.431 4.350 -0.000 0.000 0.264 116 T C -0.199 174.637 174.700 0.227 0.000 0.993 116 T CA 0.561 62.828 62.100 0.278 0.000 1.248 116 T CB -0.355 68.616 68.868 0.172 0.000 0.946 116 T HN 0.309 nan 8.240 nan 0.000 0.526 117 T N 3.481 118.191 114.554 0.261 0.000 2.786 117 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 117 T C 0.521 175.274 174.700 0.088 0.000 0.992 117 T CA -0.728 61.466 62.100 0.157 0.000 0.954 117 T CB 1.326 70.276 68.868 0.136 0.000 0.934 117 T HN 0.705 nan 8.240 nan 0.000 0.440 118 A N 5.557 128.394 122.820 0.029 0.000 2.466 118 A HA 0.567 4.887 4.320 -0.000 0.000 0.238 118 A C -2.048 175.472 177.584 -0.107 0.000 1.074 118 A CA -1.001 50.987 52.037 -0.082 0.000 0.774 118 A CB -0.329 18.659 19.000 -0.020 0.000 1.015 118 A HN 0.526 nan 8.150 nan 0.000 0.498 119 P HA 0.312 nan 4.420 nan 0.000 0.276 119 P C -0.764 176.442 177.300 -0.156 0.000 1.252 119 P CA -0.378 62.626 63.100 -0.160 0.000 0.802 119 P CB 0.988 32.485 31.700 -0.338 0.000 1.035 120 S N 0.027 115.622 115.700 -0.175 0.000 2.474 120 S HA 0.387 4.857 4.470 -0.000 0.000 0.321 120 S C -0.173 174.079 174.600 -0.580 0.000 1.080 120 S CA -0.652 57.329 58.200 -0.366 0.000 1.106 120 S CB 0.698 63.717 63.200 -0.303 0.000 0.984 120 S HN 0.171 nan 8.310 nan 0.000 0.464 121 V N 4.121 123.704 119.914 -0.552 0.000 2.407 121 V HA 0.431 4.551 4.120 -0.000 0.000 0.278 121 V C -1.245 174.541 176.094 -0.513 0.000 1.037 121 V CA -0.606 61.441 62.300 -0.421 0.000 0.900 121 V CB -0.065 31.608 31.823 -0.249 0.000 0.983 121 V HN 0.799 nan 8.190 nan 0.000 0.459 122 Y N 5.935 126.239 120.300 0.008 0.000 2.326 122 Y HA 0.494 5.044 4.550 -0.000 0.000 0.329 122 Y C -2.141 173.790 175.900 0.051 0.000 0.973 122 Y CA -3.118 54.999 58.100 0.029 0.000 1.162 122 Y CB 1.681 40.160 38.460 0.032 0.000 1.147 122 Y HN 0.466 nan 8.280 nan 0.000 0.456 123 P HA 0.100 nan 4.420 nan 0.000 0.269 123 P C -0.762 176.651 177.300 0.188 0.000 1.217 123 P CA 0.067 63.284 63.100 0.195 0.000 0.783 123 P CB 1.386 33.201 31.700 0.191 0.000 0.898 124 L N 1.179 122.515 121.223 0.188 0.000 2.388 124 L HA 0.626 4.966 4.340 -0.000 0.000 0.267 124 L C 0.103 177.008 176.870 0.059 0.000 0.995 124 L CA -0.553 54.359 54.840 0.121 0.000 0.864 124 L CB 1.467 43.599 42.059 0.121 0.000 1.216 124 L HN 0.395 nan 8.230 nan 0.000 0.430 125 A N 3.762 126.594 122.820 0.021 0.000 2.384 125 A HA 0.986 5.306 4.320 -0.000 0.000 0.312 125 A C -2.485 175.040 177.584 -0.099 0.000 1.113 125 A CA -1.373 50.615 52.037 -0.082 0.000 0.779 125 A CB 0.791 19.771 19.000 -0.033 0.000 1.307 125 A HN 0.460 nan 8.150 nan 0.000 0.436 126 P HA 0.457 nan 4.420 nan 0.000 0.270 126 P C 0.598 177.855 177.300 -0.071 0.000 1.221 126 P CA 0.817 63.834 63.100 -0.138 0.000 0.788 126 P CB 0.606 32.182 31.700 -0.207 0.000 0.904 127 G N -0.880 107.897 108.800 -0.038 0.000 2.725 127 G HA2 0.188 4.148 3.960 -0.000 0.000 0.098 127 G HA3 0.188 4.148 3.960 -0.000 0.000 0.098 127 G C 0.034 174.933 174.900 -0.002 0.000 1.188 127 G CA 0.317 45.416 45.100 -0.002 0.000 1.237 127 G HN 1.028 nan 8.290 nan 0.000 0.596 128 C N 0.873 120.174 119.300 0.002 0.000 3.995 128 C HA 0.196 4.656 4.460 -0.000 0.000 0.295 128 C C 2.050 177.040 174.990 0.001 0.000 1.484 128 C CA 0.406 59.424 59.018 -0.000 0.000 2.047 128 C CB -2.301 25.435 27.740 -0.007 0.000 1.292 128 C HN 2.953 nan 8.230 nan 0.000 0.735 129 G N 0.742 109.546 108.800 0.007 0.000 2.283 129 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.280 129 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.280 129 G C -0.129 174.773 174.900 0.003 0.000 1.029 129 G CA 1.085 46.190 45.100 0.008 0.000 0.840 129 G HN 1.678 nan 8.290 nan 0.000 0.505 134 T N 3.885 118.434 114.554 -0.008 0.000 2.946 134 T HA 0.327 4.677 4.350 -0.000 0.000 0.312 134 T C 1.063 175.757 174.700 -0.011 0.000 1.066 134 T CA 0.164 62.252 62.100 -0.020 0.000 1.138 134 T CB 0.272 69.135 68.868 -0.007 0.000 1.014 134 T HN 0.779 nan 8.240 nan 0.000 0.544 135 S N 1.463 117.150 115.700 -0.021 0.000 2.730 135 S HA 0.367 4.837 4.470 -0.000 0.000 0.284 135 S C 1.868 176.464 174.600 -0.007 0.000 1.153 135 S CA -0.313 57.880 58.200 -0.013 0.000 0.995 135 S CB 1.179 64.368 63.200 -0.018 0.000 1.058 135 S HN 0.768 nan 8.310 nan 0.000 0.552 136 S N 0.385 116.083 115.700 -0.002 0.000 2.389 136 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 136 S C 1.047 175.648 174.600 0.002 0.000 1.052 136 S CA 1.458 59.660 58.200 0.004 0.000 1.053 136 S CB -1.611 61.591 63.200 0.003 0.000 0.886 136 S HN 1.319 nan 8.310 nan 0.000 0.456 137 T N -0.800 113.748 114.554 -0.011 0.000 2.885 137 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 137 T C -0.680 173.992 174.700 -0.048 0.000 1.019 137 T CA -0.891 61.196 62.100 -0.021 0.000 1.010 137 T CB 1.852 70.705 68.868 -0.024 0.000 1.022 137 T HN 0.096 nan 8.240 nan 0.000 0.466 138 V N 2.165 122.033 119.914 -0.077 0.000 2.715 138 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 138 V C 0.378 176.372 176.094 -0.166 0.000 1.054 138 V CA -0.784 61.427 62.300 -0.148 0.000 0.928 138 V CB 2.193 33.867 31.823 -0.248 0.000 1.007 138 V HN 1.141 nan 8.190 nan 0.000 0.437 139 T N 5.621 120.077 114.554 -0.164 0.000 2.795 139 T HA 0.705 5.055 4.350 -0.000 0.000 0.282 139 T C -0.322 174.256 174.700 -0.203 0.000 0.980 139 T CA -0.149 61.861 62.100 -0.150 0.000 1.012 139 T CB 0.670 69.494 68.868 -0.074 0.000 0.936 139 T HN 0.353 nan 8.240 nan 0.000 0.457 140 L N 1.420 122.512 121.223 -0.218 0.000 2.235 140 L HA 0.981 5.321 4.340 -0.000 0.000 0.260 140 L C 0.589 177.443 176.870 -0.026 0.000 1.025 140 L CA -1.129 53.613 54.840 -0.163 0.000 0.836 140 L CB 2.011 43.950 42.059 -0.200 0.000 1.395 140 L HN 0.792 nan 8.230 nan 0.000 0.443 141 G N -1.052 107.853 108.800 0.174 0.000 2.608 141 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 141 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 141 G C -2.273 172.934 174.900 0.511 0.000 1.425 141 G CA -0.315 45.016 45.100 0.386 0.000 0.787 141 G HN 0.546 nan 8.290 nan 0.000 0.484 142 c N 0.010 118.867 118.600 0.429 0.000 2.396 142 c HA 0.633 5.203 4.570 -0.000 0.000 0.321 142 c C -0.375 173.812 174.090 0.161 0.000 1.233 142 c CA -0.573 55.869 56.329 0.188 0.000 1.440 142 c CB 0.642 43.109 42.510 -0.071 0.000 2.110 142 c HN 0.721 nan 8.230 nan 0.000 0.473 143 L N 5.915 127.233 121.223 0.159 0.000 2.270 143 L HA 0.553 4.893 4.340 -0.000 0.000 0.286 143 L C -0.439 176.504 176.870 0.122 0.000 1.059 143 L CA 0.288 55.233 54.840 0.175 0.000 0.839 143 L CB 0.642 42.847 42.059 0.245 0.000 1.221 143 L HN 0.501 nan 8.230 nan 0.000 0.431 144 V N 5.689 125.642 119.914 0.066 0.000 2.353 144 V HA 0.394 4.514 4.120 -0.000 0.000 0.264 144 V C 0.175 176.345 176.094 0.126 0.000 1.049 144 V CA -0.505 61.783 62.300 -0.020 0.000 0.896 144 V CB 0.656 32.392 31.823 -0.145 0.000 1.025 144 V HN 0.769 nan 8.190 nan 0.000 0.475 145 K N 3.608 124.092 120.400 0.139 0.000 2.378 145 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 145 K C 0.482 177.232 176.600 0.250 0.000 0.931 145 K CA 0.103 56.538 56.287 0.246 0.000 0.794 145 K CB 1.766 34.437 32.500 0.285 0.000 1.181 145 K HN 0.876 nan 8.250 nan 0.000 0.425 146 G N 3.085 112.043 108.800 0.262 0.000 2.248 146 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 146 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 146 G C -0.913 174.106 174.900 0.198 0.000 1.082 146 G CA 0.734 45.933 45.100 0.166 0.000 0.863 146 G HN 0.653 nan 8.290 nan 0.000 0.495 147 Y N -2.020 118.333 120.300 0.088 0.000 2.587 147 Y HA 0.908 5.458 4.550 -0.000 0.000 0.337 147 Y C -0.659 175.443 175.900 0.336 0.000 1.065 147 Y CA -3.569 54.569 58.100 0.063 0.000 1.126 147 Y CB 1.555 39.923 38.460 -0.153 0.000 1.279 147 Y HN 0.541 nan 8.280 nan 0.000 0.489 148 F N 2.802 122.859 119.950 0.178 0.000 2.669 148 F HA 0.569 5.096 4.527 -0.000 0.000 0.315 148 F C -3.081 172.936 175.800 0.362 0.000 1.109 148 F CA -2.012 56.130 58.000 0.237 0.000 1.028 148 F CB 2.087 41.163 39.000 0.126 0.000 1.287 148 F HN 0.481 nan 8.300 nan 0.000 0.452 149 P HA 0.302 nan 4.420 nan 0.000 0.301 149 P C -0.921 176.353 177.300 -0.044 0.000 1.309 149 P CA -0.277 62.456 63.100 -0.612 0.000 0.782 149 P CB 1.327 32.566 31.700 -0.770 0.000 1.282 150 E N -0.067 119.997 120.200 -0.227 0.000 2.369 150 E HA 0.238 4.588 4.350 -0.000 0.000 0.255 150 E C -1.637 174.887 176.600 -0.127 0.000 1.172 150 E CA -1.163 55.167 56.400 -0.117 0.000 0.932 150 E CB -0.199 29.312 29.700 -0.314 0.000 1.040 150 E HN 0.469 nan 8.360 nan 0.000 0.454 151 P HA 0.348 nan 4.420 nan 0.000 0.325 151 P C -1.128 176.198 177.300 0.044 0.000 1.298 151 P CA -0.496 62.594 63.100 -0.016 0.000 0.771 151 P CB 0.803 32.477 31.700 -0.044 0.000 1.389 152 V N -0.235 119.692 119.914 0.022 0.000 2.612 152 V HA 0.309 4.429 4.120 -0.000 0.000 0.301 152 V C -0.282 175.782 176.094 -0.050 0.000 1.059 152 V CA -0.542 61.737 62.300 -0.036 0.000 0.886 152 V CB 1.719 33.457 31.823 -0.142 0.000 1.007 152 V HN 0.772 nan 8.190 nan 0.000 0.426 153 T N 2.566 117.080 114.554 -0.067 0.000 2.811 153 T HA 0.706 5.056 4.350 -0.000 0.000 0.309 153 T C -0.271 174.369 174.700 -0.100 0.000 1.005 153 T CA -0.415 61.645 62.100 -0.067 0.000 0.955 153 T CB 0.867 69.699 68.868 -0.060 0.000 0.970 153 T HN 0.258 nan 8.240 nan 0.000 0.496 161 S N -1.493 114.235 115.700 0.046 0.000 2.981 161 S HA -0.253 4.217 4.470 -0.000 0.000 0.274 161 S C 1.345 175.962 174.600 0.029 0.000 1.297 161 S CA 2.429 60.643 58.200 0.023 0.000 1.266 161 S CB -1.567 61.643 63.200 0.017 0.000 1.542 161 S HN 1.681 nan 8.310 nan 0.000 0.674 162 G N 0.247 109.081 108.800 0.056 0.000 2.284 162 G HA2 0.201 4.161 3.960 -0.000 0.000 0.201 162 G HA3 0.201 4.161 3.960 -0.000 0.000 0.201 162 G C 1.111 176.042 174.900 0.051 0.000 0.998 162 G CA 1.045 46.177 45.100 0.053 0.000 0.651 162 G HN 1.815 nan 8.290 nan 0.000 0.489 163 A N 0.064 122.913 122.820 0.047 0.000 1.897 163 A HA 0.520 4.840 4.320 -0.000 0.000 0.215 163 A C 1.475 179.082 177.584 0.038 0.000 1.181 163 A CA 1.331 53.389 52.037 0.035 0.000 0.620 163 A CB -0.183 18.834 19.000 0.028 0.000 0.821 163 A HN 0.765 nan 8.150 nan 0.000 0.443 164 L N 1.725 122.983 121.223 0.058 0.000 2.556 164 L HA 0.209 4.549 4.340 -0.000 0.000 0.245 164 L C 0.354 177.263 176.870 0.064 0.000 1.174 164 L CA -0.028 54.842 54.840 0.050 0.000 1.117 164 L CB 0.470 42.563 42.059 0.056 0.000 1.409 164 L HN 0.388 nan 8.230 nan 0.000 0.411 165 S N -2.056 113.668 115.700 0.041 0.000 2.809 165 S HA 0.125 4.595 4.470 -0.000 0.000 0.248 165 S C 0.263 174.846 174.600 -0.029 0.000 1.071 165 S CA -0.575 57.650 58.200 0.041 0.000 1.059 165 S CB 0.669 63.917 63.200 0.080 0.000 0.923 165 S HN 0.329 nan 8.310 nan 0.000 0.516 166 S N 2.439 118.106 115.700 -0.055 0.000 2.528 166 S HA 0.365 4.835 4.470 -0.000 0.000 0.277 166 S C 0.099 174.621 174.600 -0.129 0.000 1.297 166 S CA 0.023 58.177 58.200 -0.077 0.000 1.052 166 S CB -0.138 63.029 63.200 -0.056 0.000 0.917 166 S HN 0.633 nan 8.310 nan 0.000 0.492 172 H N 2.137 121.156 119.070 -0.086 0.000 2.673 172 H HA 0.424 4.980 4.556 -0.000 0.000 0.293 172 H C 0.010 175.173 175.328 -0.275 0.000 1.065 172 H CA -0.210 55.661 56.048 -0.294 0.000 1.236 172 H CB 1.919 31.391 29.762 -0.483 0.000 1.389 172 H HN 0.590 nan 8.280 nan 0.000 0.481 173 T N 4.028 118.539 114.554 -0.071 0.000 2.806 173 T HA 0.377 4.727 4.350 -0.000 0.000 0.290 173 T C -0.077 174.576 174.700 -0.078 0.000 0.966 173 T CA -0.368 61.757 62.100 0.043 0.000 1.060 173 T CB 0.025 68.950 68.868 0.094 0.000 0.927 173 T HN 0.181 nan 8.240 nan 0.000 0.485 174 F N 4.104 124.134 119.950 0.133 0.000 2.457 174 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 174 F C -1.574 174.288 175.800 0.102 0.000 1.069 174 F CA -2.424 55.643 58.000 0.111 0.000 1.009 174 F CB -0.057 39.004 39.000 0.102 0.000 1.276 174 F HN 0.397 nan 8.300 nan 0.000 0.492 175 P HA 0.159 nan 4.420 nan 0.000 0.264 175 P C -0.923 176.511 177.300 0.223 0.000 1.193 175 P CA -0.198 63.026 63.100 0.207 0.000 0.763 175 P CB 0.191 31.994 31.700 0.171 0.000 0.810 176 A N 3.366 126.312 122.820 0.210 0.000 2.462 176 A HA 0.322 4.642 4.320 -0.000 0.000 0.243 176 A C 0.090 177.826 177.584 0.253 0.000 1.076 176 A CA -0.103 52.086 52.037 0.253 0.000 0.773 176 A CB 0.128 19.288 19.000 0.266 0.000 1.010 176 A HN 0.402 nan 8.150 nan 0.000 0.493 177 V N 2.799 122.847 119.914 0.224 0.000 2.630 177 V HA 0.375 4.495 4.120 -0.000 0.000 0.305 177 V C -0.310 175.855 176.094 0.117 0.000 1.046 177 V CA -0.681 61.715 62.300 0.160 0.000 0.934 177 V CB 1.621 33.498 31.823 0.091 0.000 1.003 177 V HN 0.806 nan 8.190 nan 0.000 0.451 178 L N 3.300 124.527 121.223 0.008 0.000 2.307 178 L HA 0.435 4.775 4.340 -0.000 0.000 0.282 178 L C 0.708 177.512 176.870 -0.110 0.000 1.051 178 L CA 0.721 55.451 54.840 -0.184 0.000 0.804 178 L CB 1.404 43.272 42.059 -0.317 0.000 1.197 178 L HN 0.756 nan 8.230 nan 0.000 0.431 179 Q N 1.595 121.324 119.800 -0.118 0.000 2.389 179 Q HA 0.257 4.597 4.340 -0.000 0.000 0.198 179 Q C -0.097 175.846 176.000 -0.095 0.000 0.967 179 Q CA 0.668 56.426 55.803 -0.076 0.000 0.863 179 Q CB 0.590 29.303 28.738 -0.043 0.000 0.987 179 Q HN 0.816 nan 8.270 nan 0.000 0.557 186 L N 1.478 122.505 121.223 -0.326 0.000 2.334 186 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 186 L C -0.281 176.430 176.870 -0.264 0.000 1.036 186 L CA -1.155 53.547 54.840 -0.231 0.000 0.807 186 L CB 1.324 43.331 42.059 -0.086 0.000 1.231 186 L HN 0.099 nan 8.230 nan 0.000 0.438 187 Y N 0.186 120.327 120.300 -0.264 0.000 2.326 187 Y HA 0.405 4.955 4.550 -0.000 0.000 0.324 187 Y C 0.410 176.155 175.900 -0.258 0.000 1.291 187 Y CA -0.168 57.708 58.100 -0.374 0.000 1.348 187 Y CB 1.672 39.727 38.460 -0.674 0.000 1.294 187 Y HN 0.412 nan 8.280 nan 0.000 0.525 188 T N 3.595 118.253 114.554 0.174 0.000 3.071 188 T HA 0.591 4.941 4.350 -0.000 0.000 0.311 188 T C -1.502 173.394 174.700 0.326 0.000 1.042 188 T CA -0.747 61.534 62.100 0.302 0.000 1.028 188 T CB 0.899 69.872 68.868 0.174 0.000 1.068 188 T HN 0.499 nan 8.240 nan 0.000 0.451 189 L N 0.234 121.680 121.223 0.372 0.000 2.409 189 L HA 1.040 5.380 4.340 -0.000 0.000 0.255 189 L C -0.264 176.731 176.870 0.208 0.000 1.027 189 L CA -0.824 54.181 54.840 0.275 0.000 0.834 189 L CB 1.645 43.890 42.059 0.310 0.000 1.426 189 L HN 0.675 nan 8.230 nan 0.000 0.411 190 T N -2.158 112.529 114.554 0.222 0.000 2.916 190 T HA 0.823 5.173 4.350 -0.000 0.000 0.292 190 T C -0.485 174.450 174.700 0.391 0.000 1.064 190 T CA -0.674 61.562 62.100 0.227 0.000 1.011 190 T CB 1.550 70.481 68.868 0.105 0.000 1.152 190 T HN 0.851 nan 8.240 nan 0.000 0.510 191 S N 0.357 116.292 115.700 0.392 0.000 2.619 191 S HA 0.634 5.104 4.470 -0.000 0.000 0.280 191 S C -0.905 174.035 174.600 0.567 0.000 1.150 191 S CA -0.616 57.882 58.200 0.496 0.000 0.978 191 S CB 1.215 64.655 63.200 0.400 0.000 1.041 191 S HN 0.807 nan 8.310 nan 0.000 0.485 192 S N 2.270 118.265 115.700 0.491 0.000 2.565 192 S HA 0.825 5.295 4.470 -0.000 0.000 0.290 192 S C -0.802 173.805 174.600 0.012 0.000 1.150 192 S CA -0.587 57.780 58.200 0.278 0.000 1.058 192 S CB 1.728 65.113 63.200 0.308 0.000 1.032 192 S HN 0.707 nan 8.310 nan 0.000 0.510 193 V N 2.351 122.077 119.914 -0.314 0.000 3.012 193 V HA 0.758 4.878 4.120 -0.000 0.000 0.307 193 V C -0.720 175.144 176.094 -0.383 0.000 1.166 193 V CA -0.481 61.471 62.300 -0.580 0.000 0.974 193 V CB 2.472 33.410 31.823 -1.474 0.000 1.040 193 V HN 1.070 nan 8.190 nan 0.000 0.428 194 T N 1.670 116.059 114.554 -0.274 0.000 2.942 194 T HA 0.897 5.247 4.350 -0.000 0.000 0.289 194 T C -0.376 174.238 174.700 -0.145 0.000 1.044 194 T CA -0.383 61.611 62.100 -0.175 0.000 1.023 194 T CB 1.697 70.505 68.868 -0.099 0.000 1.123 194 T HN 1.374 nan 8.240 nan 0.000 0.512 195 S N -0.506 115.147 115.700 -0.078 0.000 2.578 195 S HA 0.478 4.948 4.470 -0.000 0.000 0.272 195 S C 0.222 174.834 174.600 0.020 0.000 1.145 195 S CA -0.085 58.105 58.200 -0.016 0.000 0.835 195 S CB 1.009 64.229 63.200 0.032 0.000 1.104 195 S HN 1.301 nan 8.310 nan 0.000 0.458 196 S N 0.530 116.250 115.700 0.033 0.000 2.539 196 S HA 0.125 4.595 4.470 -0.000 0.000 0.221 196 S C 1.283 175.928 174.600 0.075 0.000 0.987 196 S CA 0.720 58.948 58.200 0.047 0.000 0.929 196 S CB -0.173 63.041 63.200 0.024 0.000 0.832 196 S HN 1.128 nan 8.310 nan 0.000 0.492 197 T N -2.767 111.839 114.554 0.086 0.000 3.086 197 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 197 T C 0.420 175.185 174.700 0.108 0.000 1.074 197 T CA -0.730 61.414 62.100 0.075 0.000 0.988 197 T CB -0.510 68.382 68.868 0.039 0.000 0.988 197 T HN 0.522 nan 8.240 nan 0.000 0.530 201 S N -1.956 113.658 115.700 -0.144 0.000 2.733 201 S HA 0.346 4.816 4.470 -0.000 0.000 0.247 201 S C 0.603 175.122 174.600 -0.135 0.000 1.043 201 S CA -0.342 57.785 58.200 -0.122 0.000 1.066 201 S CB 1.109 64.278 63.200 -0.051 0.000 1.045 201 S HN 0.139 nan 8.310 nan 0.000 0.586 205 V N 3.127 123.073 119.914 0.053 0.000 2.357 205 V HA 0.629 4.749 4.120 -0.000 0.000 0.281 205 V C -0.065 176.219 176.094 0.318 0.000 1.015 205 V CA -0.446 61.992 62.300 0.231 0.000 0.827 205 V CB 1.467 33.505 31.823 0.359 0.000 1.018 205 V HN 1.145 nan 8.190 nan 0.000 0.432 206 T N 3.591 118.316 114.554 0.284 0.000 2.829 206 T HA 0.427 4.777 4.350 -0.000 0.000 0.280 206 T C -0.107 174.659 174.700 0.110 0.000 0.999 206 T CA -0.423 61.782 62.100 0.175 0.000 0.983 206 T CB 1.419 70.332 68.868 0.074 0.000 0.968 206 T HN 0.881 nan 8.240 nan 0.000 0.446 207 c N 3.270 121.758 118.600 -0.187 0.000 2.341 207 c HA 0.716 5.286 4.570 -0.000 0.000 0.338 207 c C 0.269 174.147 174.090 -0.353 0.000 1.257 207 c CA -1.038 54.915 56.329 -0.627 0.000 1.883 207 c CB -1.016 40.691 42.510 -1.338 0.000 2.334 207 c HN 0.916 nan 8.230 nan 0.000 0.524 211 A N 2.968 125.724 122.820 -0.107 0.000 2.340 211 A HA 0.903 5.223 4.320 -0.000 0.000 0.331 211 A C -0.537 177.038 177.584 -0.015 0.000 1.140 211 A CA -0.466 51.535 52.037 -0.060 0.000 0.801 211 A CB 1.310 20.273 19.000 -0.061 0.000 1.234 211 A HN 1.051 nan 8.150 nan 0.000 0.469 212 H N 3.260 122.266 119.070 -0.106 0.000 2.651 212 H HA 0.264 4.820 4.556 -0.000 0.000 0.252 212 H C -2.473 172.824 175.328 -0.052 0.000 1.365 212 H CA -1.361 54.633 56.048 -0.089 0.000 1.539 212 H CB 1.497 31.201 29.762 -0.098 0.000 1.621 212 H HN 0.368 nan 8.280 nan 0.000 0.526 213 P HA -0.108 nan 4.420 nan 0.000 0.222 213 P C 1.266 178.452 177.300 -0.189 0.000 1.142 213 P CA 1.395 64.395 63.100 -0.168 0.000 0.788 213 P CB 0.246 31.858 31.700 -0.146 0.000 0.767 214 A N 0.065 122.673 122.820 -0.352 0.000 1.854 214 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 214 A C 2.156 179.714 177.584 -0.045 0.000 1.192 214 A CA 1.926 53.831 52.037 -0.220 0.000 0.611 214 A CB -1.306 17.512 19.000 -0.303 0.000 0.832 214 A HN 0.305 nan 8.150 nan 0.000 0.442 215 S N -0.766 114.986 115.700 0.086 0.000 2.603 215 S HA 0.184 4.654 4.470 -0.000 0.000 0.220 215 S C 0.644 175.295 174.600 0.085 0.000 0.967 215 S CA 0.720 59.010 58.200 0.151 0.000 0.920 215 S CB -0.328 63.029 63.200 0.261 0.000 0.773 215 S HN 0.911 nan 8.310 nan 0.000 0.529 216 S N 1.006 116.729 115.700 0.038 0.000 3.561 216 S HA -0.158 4.312 4.470 -0.000 0.000 0.318 216 S C 0.470 175.083 174.600 0.022 0.000 1.181 216 S CA 0.945 59.153 58.200 0.012 0.000 0.916 216 S CB -2.788 60.416 63.200 0.006 0.000 0.966 216 S HN 1.048 nan 8.310 nan 0.000 0.550 217 T N -0.896 113.689 114.554 0.051 0.000 2.918 217 T HA 0.724 5.074 4.350 -0.000 0.000 0.283 217 T C -0.484 174.217 174.700 0.001 0.000 1.001 217 T CA -0.605 61.512 62.100 0.028 0.000 1.041 217 T CB 1.824 70.711 68.868 0.032 0.000 1.028 217 T HN 0.301 nan 8.240 nan 0.000 0.511 218 K N 1.168 121.553 120.400 -0.025 0.000 2.589 218 K HA 0.555 4.875 4.320 -0.000 0.000 0.253 218 K C -1.848 174.717 176.600 -0.058 0.000 0.974 218 K CA -0.671 55.589 56.287 -0.044 0.000 0.835 218 K CB 2.492 34.969 32.500 -0.038 0.000 1.272 218 K HN 0.503 nan 8.250 nan 0.000 0.444 219 V N 1.921 121.786 119.914 -0.083 0.000 2.823 219 V HA 0.389 4.509 4.120 -0.000 0.000 0.312 219 V C -1.241 174.793 176.094 -0.101 0.000 1.072 219 V CA -0.777 61.468 62.300 -0.091 0.000 0.937 219 V CB 2.236 33.990 31.823 -0.115 0.000 1.013 219 V HN 0.664 nan 8.190 nan 0.000 0.430 220 D N 3.112 123.464 120.400 -0.080 0.000 2.408 220 D HA 0.371 5.011 4.640 -0.000 0.000 0.261 220 D C -0.490 175.780 176.300 -0.050 0.000 1.190 220 D CA -0.391 53.566 54.000 -0.071 0.000 0.910 220 D CB 0.896 41.668 40.800 -0.046 0.000 1.097 220 D HN 0.223 nan 8.370 nan 0.000 0.522 221 K N 1.016 121.378 120.400 -0.062 0.000 2.213 221 K HA 0.725 5.045 4.320 -0.000 0.000 0.270 221 K C -0.196 176.426 176.600 0.036 0.000 1.002 221 K CA -0.679 55.599 56.287 -0.015 0.000 0.868 221 K CB 2.093 34.578 32.500 -0.025 0.000 1.093 221 K HN 0.297 nan 8.250 nan 0.000 0.454 222 A N 3.035 125.899 122.820 0.072 0.000 2.304 222 A HA 0.514 4.834 4.320 -0.000 0.000 0.301 222 A C 0.245 177.943 177.584 0.190 0.000 1.132 222 A CA -0.608 51.501 52.037 0.120 0.000 0.819 222 A CB 0.593 19.637 19.000 0.075 0.000 1.094 222 A HN 0.423 nan 8.150 nan 0.000 0.492 230 A N 0.000 123.060 122.820 0.400 0.000 2.254 230 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 230 A CA 0.000 52.355 52.037 0.529 0.000 0.836 230 A CB 0.000 19.189 19.000 0.315 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486