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 3izr_1_X DATA FIRST_RESID 31 DATA SEQUENCE RKSKKIRTSV TFHRPKTLKK ARDPKYPRVS APGRNKLDQY QILKYPLTTE DATA SEQUENCE SAMKKIEDNN TLVFIVDLKA DKKKIKAAVK KMYDIQAKKV NTLIRPDGKK DATA SEQUENCE KAYVKLTPDY DALDVANKIG II 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 31 R HA 0.000 nan 4.340 nan 0.000 0.208 31 R C 0.000 176.294 176.300 -0.011 0.000 0.893 31 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 31 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 32 K N 2.724 123.118 120.400 -0.010 0.000 2.395 32 K HA 0.131 4.451 4.320 -0.000 0.000 0.283 32 K C -1.026 175.564 176.600 -0.017 0.000 1.068 32 K CA 0.426 56.705 56.287 -0.012 0.000 1.039 32 K CB 0.452 32.947 32.500 -0.009 0.000 0.924 32 K HN 0.143 nan 8.250 nan 0.000 0.468 33 S N 5.478 121.165 115.700 -0.022 0.000 2.835 33 S HA 0.099 4.568 4.470 -0.000 0.000 0.286 33 S C 0.361 174.942 174.600 -0.031 0.000 1.194 33 S CA -0.772 57.413 58.200 -0.025 0.000 1.031 33 S CB 0.790 63.974 63.200 -0.026 0.000 1.216 33 S HN 0.627 nan 8.310 nan 0.000 0.502 34 K N 1.994 122.377 120.400 -0.027 0.000 2.411 34 K HA -0.349 3.970 4.320 -0.000 0.000 0.204 34 K C 1.948 178.520 176.600 -0.047 0.000 1.021 34 K CA 1.579 57.845 56.287 -0.035 0.000 0.925 34 K CB -0.348 32.133 32.500 -0.031 0.000 0.831 34 K HN 0.386 nan 8.250 nan 0.000 0.505 35 K N 1.361 121.733 120.400 -0.047 0.000 2.089 35 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 35 K C 1.888 178.443 176.600 -0.074 0.000 1.048 35 K CA 1.789 58.039 56.287 -0.061 0.000 0.926 35 K CB -0.106 32.362 32.500 -0.053 0.000 0.714 35 K HN 0.157 nan 8.250 nan 0.000 0.448 36 I N 1.088 121.619 120.570 -0.065 0.000 2.151 36 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 36 I C 2.441 178.500 176.117 -0.097 0.000 1.080 36 I CA 1.526 62.780 61.300 -0.077 0.000 1.339 36 I CB -1.237 36.731 38.000 -0.053 0.000 1.039 36 I HN 0.240 nan 8.210 nan 0.000 0.409 37 R N 0.244 120.701 120.500 -0.071 0.000 2.081 37 R HA -0.127 4.212 4.340 -0.000 0.000 0.235 37 R C 2.343 178.600 176.300 -0.070 0.000 1.131 37 R CA 2.025 58.088 56.100 -0.061 0.000 0.960 37 R CB -0.733 29.545 30.300 -0.037 0.000 0.856 37 R HN 0.379 nan 8.270 nan 0.000 0.436 38 T N 0.736 115.243 114.554 -0.079 0.000 2.684 38 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 38 T C 2.071 176.700 174.700 -0.120 0.000 1.036 38 T CA 1.882 63.926 62.100 -0.092 0.000 1.148 38 T CB -0.344 68.453 68.868 -0.119 0.000 0.863 38 T HN 0.443 nan 8.240 nan 0.000 0.436 39 S N 1.323 116.928 115.700 -0.159 0.000 2.399 39 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 39 S C 2.157 176.600 174.600 -0.263 0.000 1.022 39 S CA 0.862 58.960 58.200 -0.170 0.000 0.983 39 S CB -0.942 62.161 63.200 -0.161 0.000 0.803 39 S HN 0.305 nan 8.310 nan 0.000 0.480 40 V N 3.124 122.823 119.914 -0.359 0.000 2.343 40 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 40 V C 3.166 179.236 176.094 -0.040 0.000 1.051 40 V CA 2.126 64.163 62.300 -0.438 0.000 1.036 40 V CB -1.629 30.075 31.823 -0.200 0.000 0.654 40 V HN 0.865 nan 8.190 nan 0.000 0.451 41 T N -2.064 112.507 114.554 0.028 0.000 2.821 41 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 41 T C 1.853 176.676 174.700 0.206 0.000 1.046 41 T CA 1.441 63.605 62.100 0.107 0.000 1.139 41 T CB -0.575 68.343 68.868 0.083 0.000 0.871 41 T HN 0.300 nan 8.240 nan 0.000 0.454 42 F N 3.218 123.171 119.950 0.005 0.000 2.134 42 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 42 F C 2.258 178.115 175.800 0.095 0.000 1.097 42 F CA 1.279 59.297 58.000 0.031 0.000 1.264 42 F CB -0.495 38.511 39.000 0.009 0.000 1.001 42 F HN 0.576 nan 8.300 nan 0.000 0.479 43 H N -1.719 117.478 119.070 0.211 0.000 2.555 43 H HA 0.358 4.914 4.556 -0.000 0.000 0.283 43 H C 0.103 175.456 175.328 0.043 0.000 1.037 43 H CA -0.352 55.761 56.048 0.107 0.000 1.169 43 H CB -0.018 29.806 29.762 0.104 0.000 1.375 43 H HN 0.063 nan 8.280 nan 0.000 0.582 44 R N 2.379 123.009 120.500 0.217 0.000 2.473 44 R HA 0.294 4.634 4.340 -0.000 0.000 0.303 44 R C -2.978 173.343 176.300 0.036 0.000 1.002 44 R CA -1.817 54.336 56.100 0.088 0.000 0.884 44 R CB 2.032 32.416 30.300 0.140 0.000 1.173 44 R HN 0.306 nan 8.270 nan 0.000 0.464 45 P HA 0.221 nan 4.420 nan 0.000 0.296 45 P C -0.314 176.979 177.300 -0.011 0.000 1.301 45 P CA -0.634 62.457 63.100 -0.016 0.000 0.862 45 P CB 1.268 32.948 31.700 -0.034 0.000 1.046 46 K N 0.556 120.952 120.400 -0.007 0.000 2.591 46 K HA -0.300 4.020 4.320 -0.000 0.000 0.098 46 K C 0.650 177.254 176.600 0.007 0.000 0.701 46 K CA 2.195 58.482 56.287 0.001 0.000 0.831 46 K CB -2.335 30.168 32.500 0.005 0.000 0.272 46 K HN 0.972 nan 8.250 nan 0.000 1.065 47 T N -0.618 113.939 114.554 0.005 0.000 0.541 47 T HA -0.189 4.161 4.350 -0.000 0.000 0.774 47 T C -0.192 174.520 174.700 0.020 0.000 0.992 47 T CA 0.816 62.922 62.100 0.010 0.000 4.077 47 T CB -0.688 68.184 68.868 0.007 0.000 2.303 47 T HN 0.357 nan 8.240 nan 0.000 0.398 48 L N 3.451 124.687 121.223 0.020 0.000 2.299 48 L HA 0.637 4.977 4.340 -0.000 0.000 0.268 48 L C 1.644 178.530 176.870 0.025 0.000 1.012 48 L CA -1.578 53.273 54.840 0.020 0.000 0.816 48 L CB 1.016 43.083 42.059 0.014 0.000 1.355 48 L HN 0.736 nan 8.230 nan 0.000 0.457 49 K N 0.923 121.337 120.400 0.022 0.000 2.916 49 K HA 0.232 4.552 4.320 -0.000 0.000 0.183 49 K C -0.605 176.010 176.600 0.025 0.000 1.138 49 K CA -0.234 56.068 56.287 0.025 0.000 1.346 49 K CB 0.007 32.519 32.500 0.019 0.000 1.866 49 K HN 0.632 nan 8.250 nan 0.000 0.503 50 K N -0.458 119.953 120.400 0.020 0.000 2.952 50 K HA 0.180 4.500 4.320 -0.000 0.000 0.902 50 K C -2.035 174.574 176.600 0.014 0.000 0.888 50 K CA -0.098 56.200 56.287 0.018 0.000 0.874 50 K CB -0.994 31.518 32.500 0.020 0.000 2.737 50 K HN 0.647 nan 8.250 nan 0.000 0.243 51 A N 2.316 125.143 122.820 0.012 0.000 2.566 51 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 51 A C -1.709 175.881 177.584 0.009 0.000 1.071 51 A CA -1.028 51.015 52.037 0.009 0.000 0.658 51 A CB 1.638 20.642 19.000 0.007 0.000 1.285 51 A HN 0.605 nan 8.150 nan 0.000 0.427 52 R N 0.479 120.983 120.500 0.008 0.000 2.764 52 R HA 0.729 5.069 4.340 -0.000 0.000 0.270 52 R C -1.887 174.418 176.300 0.008 0.000 1.014 52 R CA -0.203 55.902 56.100 0.009 0.000 0.904 52 R CB 1.994 32.300 30.300 0.010 0.000 1.236 52 R HN 1.083 nan 8.270 nan 0.000 0.466 53 D N 0.480 120.886 120.400 0.010 0.000 2.622 53 D HA 0.475 5.115 4.640 -0.000 0.000 0.255 53 D C -2.529 173.780 176.300 0.015 0.000 1.246 53 D CA -0.983 53.022 54.000 0.009 0.000 0.795 53 D CB 2.172 42.976 40.800 0.008 0.000 1.369 53 D HN 0.212 nan 8.370 nan 0.000 0.425 54 P HA 0.500 nan 4.420 nan 0.000 0.307 54 P C -1.094 176.231 177.300 0.043 0.000 1.307 54 P CA -0.648 62.471 63.100 0.031 0.000 0.814 54 P CB 1.832 33.548 31.700 0.027 0.000 1.311 55 K N -0.949 119.493 120.400 0.071 0.000 2.466 55 K HA 0.569 4.889 4.320 -0.000 0.000 0.260 55 K C -1.817 174.902 176.600 0.200 0.000 1.011 55 K CA -0.800 55.550 56.287 0.104 0.000 0.871 55 K CB 1.625 34.167 32.500 0.071 0.000 1.404 55 K HN 0.585 nan 8.250 nan 0.000 0.450 56 Y N 0.333 120.634 120.300 0.001 0.000 2.581 56 Y HA 0.431 4.981 4.550 -0.000 0.000 0.337 56 Y C -2.533 173.368 175.900 0.001 0.000 1.108 56 Y CA -1.402 56.698 58.100 0.001 0.000 1.033 56 Y CB 1.724 40.184 38.460 0.001 0.000 1.318 56 Y HN 0.717 nan 8.280 nan 0.000 0.459 57 P HA 0.415 nan 4.420 nan 0.000 0.281 57 P C -0.692 176.517 177.300 -0.152 0.000 1.249 57 P CA -0.653 62.327 63.100 -0.200 0.000 0.810 57 P CB 1.623 33.178 31.700 -0.242 0.000 1.008 58 R N 0.847 121.331 120.500 -0.026 0.000 2.960 58 R HA 0.291 4.631 4.340 -0.000 0.000 0.130 58 R C -0.597 175.702 176.300 -0.001 0.000 0.608 58 R CA -0.220 55.891 56.100 0.018 0.000 1.615 58 R CB -0.929 29.375 30.300 0.006 0.000 0.510 58 R HN 0.176 nan 8.270 nan 0.000 0.587 59 V N 0.243 120.164 119.914 0.012 0.000 2.637 59 V HA 0.224 4.344 4.120 -0.000 0.000 0.274 59 V C -0.558 175.538 176.094 0.003 0.000 1.004 59 V CA 0.071 62.373 62.300 0.002 0.000 0.894 59 V CB 1.417 33.250 31.823 0.016 0.000 1.046 59 V HN 0.966 nan 8.190 nan 0.000 0.467 60 S N 1.901 117.598 115.700 -0.005 0.000 2.760 60 S HA 0.570 5.040 4.470 -0.000 0.000 0.263 60 S C 0.482 175.077 174.600 -0.008 0.000 1.007 60 S CA 0.560 58.758 58.200 -0.003 0.000 1.358 60 S CB 0.927 64.126 63.200 -0.001 0.000 1.228 60 S HN 2.315 nan 8.310 nan 0.000 0.684 61 A N 2.850 125.661 122.820 -0.015 0.000 2.009 61 A HA 0.131 4.451 4.320 -0.000 0.000 0.247 61 A C -1.494 176.080 177.584 -0.016 0.000 1.355 61 A CA -0.162 51.864 52.037 -0.018 0.000 0.696 61 A CB -2.342 16.649 19.000 -0.015 0.000 1.175 61 A HN 0.605 nan 8.150 nan 0.000 0.279 62 P HA 0.252 nan 4.420 nan 0.000 0.266 62 P C 0.837 178.130 177.300 -0.012 0.000 1.162 62 P CA 1.269 64.360 63.100 -0.015 0.000 0.758 62 P CB 0.247 31.936 31.700 -0.018 0.000 0.774 63 G N 1.621 110.416 108.800 -0.009 0.000 2.532 63 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 63 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 63 G C -0.370 174.527 174.900 -0.006 0.000 1.349 63 G CA -0.824 44.272 45.100 -0.007 0.000 1.038 63 G HN 0.738 nan 8.290 nan 0.000 0.518 64 R N -1.345 119.152 120.500 -0.004 0.000 1.449 64 R HA -0.139 4.201 4.340 -0.000 0.000 0.412 64 R C -1.572 174.725 176.300 -0.004 0.000 1.264 64 R CA 0.062 56.160 56.100 -0.003 0.000 0.878 64 R CB -1.854 28.445 30.300 -0.001 0.000 2.861 64 R HN 0.632 nan 8.270 nan 0.000 0.500 65 N N 3.158 121.856 118.700 -0.003 0.000 2.284 65 N HA 0.650 5.390 4.740 -0.000 0.000 0.300 65 N C -0.776 174.733 175.510 -0.001 0.000 1.047 65 N CA -0.619 52.428 53.050 -0.003 0.000 0.821 65 N CB 1.709 40.194 38.487 -0.004 0.000 1.337 65 N HN 0.624 nan 8.380 nan 0.000 0.482 66 K N -0.344 120.056 120.400 -0.001 0.000 2.466 66 K HA 0.752 5.072 4.320 -0.000 0.000 0.277 66 K C -1.346 175.254 176.600 -0.000 0.000 1.039 66 K CA -0.945 55.343 56.287 0.002 0.000 0.904 66 K CB 1.645 34.148 32.500 0.005 0.000 1.506 66 K HN 0.197 nan 8.250 nan 0.000 0.441 67 L N 1.470 122.695 121.223 0.003 0.000 2.332 67 L HA 0.271 4.611 4.340 -0.000 0.000 0.266 67 L C -2.242 174.633 176.870 0.007 0.000 1.466 67 L CA -0.085 54.755 54.840 -0.000 0.000 0.697 67 L CB 0.558 42.615 42.059 -0.004 0.000 0.904 67 L HN 0.670 nan 8.230 nan 0.000 0.530 68 D N 1.927 122.338 120.400 0.018 0.000 2.280 68 D HA 0.626 5.266 4.640 -0.000 0.000 0.243 68 D C -0.322 176.007 176.300 0.049 0.000 1.129 68 D CA 0.366 54.391 54.000 0.040 0.000 0.848 68 D CB 1.490 42.324 40.800 0.056 0.000 1.107 68 D HN 0.275 nan 8.370 nan 0.000 0.471 69 Q N 1.855 121.693 119.800 0.063 0.000 2.284 69 Q HA 0.352 4.692 4.340 -0.000 0.000 0.269 69 Q C -1.903 174.172 176.000 0.124 0.000 1.026 69 Q CA -0.956 54.855 55.803 0.014 0.000 0.831 69 Q CB 1.125 29.840 28.738 -0.039 0.000 1.322 69 Q HN 0.492 nan 8.270 nan 0.000 0.419 70 Y N 0.284 120.580 120.300 -0.006 0.000 2.457 70 Y HA 0.735 5.285 4.550 -0.000 0.000 0.333 70 Y C -0.414 175.482 175.900 -0.007 0.000 1.119 70 Y CA -1.096 57.001 58.100 -0.006 0.000 1.143 70 Y CB 1.322 39.777 38.460 -0.008 0.000 1.230 70 Y HN 0.328 nan 8.280 nan 0.000 0.469 71 Q N 3.526 123.445 119.800 0.199 0.000 2.509 71 Q HA 0.211 4.551 4.340 -0.000 0.000 0.230 71 Q C 0.967 177.058 176.000 0.151 0.000 1.089 71 Q CA -0.164 55.699 55.803 0.099 0.000 0.901 71 Q CB 1.538 30.317 28.738 0.069 0.000 1.208 71 Q HN 1.114 nan 8.270 nan 0.000 0.529 72 I N 1.972 122.638 120.570 0.161 0.000 2.113 72 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 72 I C 0.229 176.381 176.117 0.058 0.000 1.064 72 I CA 1.291 62.689 61.300 0.164 0.000 1.320 72 I CB 0.359 38.426 38.000 0.111 0.000 1.028 72 I HN 0.419 nan 8.210 nan 0.000 0.406 73 L N 1.459 122.694 121.223 0.020 0.000 2.331 73 L HA 0.135 4.475 4.340 -0.000 0.000 0.278 73 L C 0.900 177.803 176.870 0.055 0.000 1.106 73 L CA 0.039 54.886 54.840 0.012 0.000 0.824 73 L CB 0.784 42.840 42.059 -0.005 0.000 1.142 73 L HN 0.175 nan 8.230 nan 0.000 0.443 74 K N 2.910 123.326 120.400 0.026 0.000 2.362 74 K HA 0.205 4.525 4.320 -0.000 0.000 0.203 74 K C -0.890 175.832 176.600 0.203 0.000 1.198 74 K CA 0.194 56.498 56.287 0.028 0.000 0.908 74 K CB 0.871 33.287 32.500 -0.139 0.000 1.236 74 K HN 0.557 nan 8.250 nan 0.000 0.487 75 Y N -1.300 119.090 120.300 0.150 0.000 2.604 75 Y HA 0.380 4.930 4.550 -0.000 0.000 0.331 75 Y C -3.272 172.718 175.900 0.149 0.000 1.158 75 Y CA -3.333 54.848 58.100 0.135 0.000 1.056 75 Y CB 0.118 38.616 38.460 0.063 0.000 1.330 75 Y HN -0.186 nan 8.280 nan 0.000 0.457 76 P HA 0.053 nan 4.420 nan 0.000 0.263 76 P C -0.323 176.974 177.300 -0.005 0.000 1.195 76 P CA 0.163 63.100 63.100 -0.272 0.000 0.762 76 P CB 0.681 32.121 31.700 -0.434 0.000 0.799 77 L N 3.354 124.533 121.223 -0.073 0.000 2.452 77 L HA 0.412 4.752 4.340 -0.000 0.000 0.267 77 L C 0.290 177.141 176.870 -0.031 0.000 1.188 77 L CA 0.321 55.200 54.840 0.065 0.000 0.821 77 L CB 0.806 42.882 42.059 0.028 0.000 1.102 77 L HN 0.294 nan 8.230 nan 0.000 0.470 78 T N 2.670 117.228 114.554 0.006 0.000 2.949 78 T HA 0.635 4.985 4.350 -0.000 0.000 0.300 78 T C -0.906 173.784 174.700 -0.017 0.000 0.988 78 T CA -0.068 62.012 62.100 -0.033 0.000 0.993 78 T CB 0.516 69.355 68.868 -0.048 0.000 0.984 78 T HN 0.885 nan 8.240 nan 0.000 0.442 79 T N 1.239 115.781 114.554 -0.021 0.000 2.853 79 T HA 0.378 4.728 4.350 -0.000 0.000 0.311 79 T C 1.034 175.725 174.700 -0.015 0.000 1.307 79 T CA -0.774 61.320 62.100 -0.011 0.000 1.019 79 T CB 1.530 70.399 68.868 0.002 0.000 1.264 79 T HN 0.446 nan 8.240 nan 0.000 0.497 80 E N 0.924 121.118 120.200 -0.011 0.000 2.236 80 E HA -0.204 4.146 4.350 -0.000 0.000 0.205 80 E C 1.830 178.428 176.600 -0.005 0.000 1.028 80 E CA 2.090 58.485 56.400 -0.009 0.000 0.827 80 E CB -0.698 28.999 29.700 -0.005 0.000 0.735 80 E HN 0.517 nan 8.360 nan 0.000 0.470 81 S N -0.967 114.734 115.700 0.002 0.000 2.470 81 S HA 0.222 4.692 4.470 -0.000 0.000 0.225 81 S C 1.850 176.460 174.600 0.016 0.000 1.006 81 S CA 0.514 58.722 58.200 0.013 0.000 0.934 81 S CB -0.278 62.934 63.200 0.019 0.000 0.778 81 S HN 0.505 nan 8.310 nan 0.000 0.517 82 A N 1.426 124.243 122.820 -0.005 0.000 1.872 82 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 82 A C 2.168 179.727 177.584 -0.042 0.000 1.187 82 A CA 1.297 53.316 52.037 -0.030 0.000 0.614 82 A CB -0.669 18.293 19.000 -0.064 0.000 0.826 82 A HN 0.573 nan 8.150 nan 0.000 0.442 83 M N 0.419 119.996 119.600 -0.038 0.000 2.080 83 M HA -0.231 4.249 4.480 -0.000 0.000 0.260 83 M C 2.254 178.541 176.300 -0.022 0.000 1.068 83 M CA 2.375 57.654 55.300 -0.035 0.000 1.109 83 M CB -0.281 32.301 32.600 -0.029 0.000 1.342 83 M HN 0.607 nan 8.290 nan 0.000 0.405 84 K N -0.611 119.785 120.400 -0.007 0.000 2.097 84 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 84 K C 1.589 178.195 176.600 0.010 0.000 1.049 84 K CA 1.014 57.303 56.287 0.004 0.000 0.933 84 K CB -0.434 32.072 32.500 0.011 0.000 0.717 84 K HN 0.220 nan 8.250 nan 0.000 0.442 85 K N 1.224 121.633 120.400 0.014 0.000 2.211 85 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 85 K C 2.144 178.722 176.600 -0.038 0.000 1.050 85 K CA 0.926 57.223 56.287 0.016 0.000 0.945 85 K CB -0.331 32.205 32.500 0.060 0.000 0.732 85 K HN 0.312 nan 8.250 nan 0.000 0.451 86 I N 1.327 121.864 120.570 -0.055 0.000 2.127 86 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 86 I C 2.189 178.287 176.117 -0.031 0.000 1.075 86 I CA 1.602 62.866 61.300 -0.060 0.000 1.334 86 I CB -0.299 37.665 38.000 -0.060 0.000 1.040 86 I HN 0.231 nan 8.210 nan 0.000 0.405 87 E N 0.692 120.883 120.200 -0.015 0.000 2.028 87 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 87 E C 1.817 178.420 176.600 0.005 0.000 0.988 87 E CA 1.346 57.745 56.400 -0.003 0.000 0.799 87 E CB -0.178 29.522 29.700 -0.000 0.000 0.755 87 E HN 0.441 nan 8.360 nan 0.000 0.447 88 D N 0.522 120.929 120.400 0.011 0.000 2.117 88 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 88 D C 0.615 176.930 176.300 0.026 0.000 0.987 88 D CA 1.256 55.268 54.000 0.021 0.000 0.829 88 D CB -0.150 40.669 40.800 0.032 0.000 0.961 88 D HN 0.208 nan 8.370 nan 0.000 0.460 89 N N -0.870 117.846 118.700 0.026 0.000 2.286 89 N HA 0.011 4.751 4.740 -0.000 0.000 0.245 89 N C -0.839 174.678 175.510 0.012 0.000 1.363 89 N CA -0.238 52.836 53.050 0.039 0.000 0.822 89 N CB 0.606 39.146 38.487 0.089 0.000 1.345 89 N HN -0.199 nan 8.380 nan 0.000 0.494 90 N N 1.562 120.253 118.700 -0.015 0.000 2.671 90 N HA -0.186 4.554 4.740 -0.000 0.000 0.261 90 N C -1.511 173.941 175.510 -0.095 0.000 1.053 90 N CA 1.156 54.186 53.050 -0.034 0.000 0.732 90 N CB -1.093 37.392 38.487 -0.003 0.000 0.887 90 N HN 0.384 nan 8.380 nan 0.000 0.546 91 T N 1.708 116.163 114.554 -0.165 0.000 3.170 91 T HA 0.465 4.815 4.350 -0.000 0.000 0.315 91 T C 0.055 174.568 174.700 -0.312 0.000 0.967 91 T CA -0.621 61.282 62.100 -0.329 0.000 1.024 91 T CB 0.296 68.770 68.868 -0.656 0.000 1.018 91 T HN 0.242 nan 8.240 nan 0.000 0.449 92 L N 4.051 125.143 121.223 -0.219 0.000 2.452 92 L HA 0.643 4.983 4.340 -0.000 0.000 0.267 92 L C -0.251 176.496 176.870 -0.204 0.000 1.188 92 L CA -0.519 54.201 54.840 -0.200 0.000 0.821 92 L CB 1.178 43.152 42.059 -0.141 0.000 1.102 92 L HN 0.396 nan 8.230 nan 0.000 0.470 93 V N 2.488 122.198 119.914 -0.339 0.000 2.443 93 V HA 0.420 4.540 4.120 -0.000 0.000 0.293 93 V C -0.626 175.232 176.094 -0.393 0.000 1.021 93 V CA -0.524 61.649 62.300 -0.211 0.000 0.848 93 V CB 1.235 32.979 31.823 -0.132 0.000 0.998 93 V HN 0.377 nan 8.190 nan 0.000 0.424 94 F N 3.530 123.439 119.950 -0.069 0.000 2.556 94 F HA 0.652 5.179 4.527 -0.000 0.000 0.327 94 F C 0.071 175.824 175.800 -0.079 0.000 1.059 94 F CA -0.841 57.113 58.000 -0.076 0.000 0.953 94 F CB 1.985 40.925 39.000 -0.101 0.000 1.227 94 F HN 0.277 nan 8.300 nan 0.000 0.478 95 I N 2.825 123.421 120.570 0.043 0.000 2.359 95 I HA 0.574 4.744 4.170 -0.000 0.000 0.294 95 I C -0.940 175.100 176.117 -0.128 0.000 0.987 95 I CA -0.668 60.555 61.300 -0.129 0.000 1.225 95 I CB 1.126 38.915 38.000 -0.353 0.000 1.366 95 I HN 0.449 nan 8.210 nan 0.000 0.466 96 V N 2.812 122.678 119.914 -0.081 0.000 3.102 96 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 96 V C -0.387 175.672 176.094 -0.059 0.000 1.135 96 V CA -0.922 61.344 62.300 -0.056 0.000 1.022 96 V CB 1.698 33.514 31.823 -0.010 0.000 1.056 96 V HN 0.697 nan 8.190 nan 0.000 0.436 97 D N 0.631 121.010 120.400 -0.034 0.000 2.383 97 D HA -0.010 4.630 4.640 -0.000 0.000 0.233 97 D C 0.486 176.756 176.300 -0.050 0.000 1.233 97 D CA 0.271 54.247 54.000 -0.040 0.000 0.881 97 D CB 0.637 41.424 40.800 -0.021 0.000 1.212 97 D HN 0.636 nan 8.370 nan 0.000 0.467 98 L N 1.405 122.579 121.223 -0.081 0.000 2.667 98 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 98 L C 0.292 177.102 176.870 -0.099 0.000 1.138 98 L CA 0.634 55.431 54.840 -0.072 0.000 0.921 98 L CB -0.355 41.665 42.059 -0.066 0.000 1.180 98 L HN 0.430 nan 8.230 nan 0.000 0.487 99 K N -0.127 120.180 120.400 -0.155 0.000 2.972 99 K HA 0.354 4.674 4.320 -0.000 0.000 0.209 99 K C 0.216 176.762 176.600 -0.089 0.000 1.128 99 K CA -0.214 55.967 56.287 -0.177 0.000 1.024 99 K CB 1.338 33.608 32.500 -0.383 0.000 0.754 99 K HN 0.088 nan 8.250 nan 0.000 0.454 100 A N 1.585 124.396 122.820 -0.016 0.000 2.259 100 A HA 0.364 4.684 4.320 -0.000 0.000 0.278 100 A C 0.028 177.634 177.584 0.037 0.000 1.107 100 A CA -0.192 51.877 52.037 0.054 0.000 0.828 100 A CB 0.407 19.431 19.000 0.040 0.000 1.111 100 A HN 0.407 nan 8.150 nan 0.000 0.498 101 D N -1.395 119.032 120.400 0.045 0.000 2.867 101 D HA 0.315 4.954 4.640 -0.000 0.000 0.308 101 D C -0.210 176.104 176.300 0.023 0.000 1.202 101 D CA -0.524 53.494 54.000 0.031 0.000 1.035 101 D CB 0.808 41.629 40.800 0.035 0.000 1.427 101 D HN 0.388 nan 8.370 nan 0.000 0.570 102 K N -0.601 119.810 120.400 0.018 0.000 2.308 102 K HA 0.065 4.385 4.320 -0.000 0.000 0.197 102 K C 1.956 178.560 176.600 0.006 0.000 1.049 102 K CA 0.111 56.407 56.287 0.015 0.000 0.991 102 K CB 0.598 33.109 32.500 0.018 0.000 0.836 102 K HN 0.255 nan 8.250 nan 0.000 0.500 103 K N 2.146 122.549 120.400 0.006 0.000 2.062 103 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 103 K C 1.573 178.166 176.600 -0.012 0.000 1.051 103 K CA 1.371 57.657 56.287 -0.002 0.000 0.941 103 K CB 0.184 32.684 32.500 0.001 0.000 0.719 103 K HN -0.064 nan 8.250 nan 0.000 0.440 104 K N 0.878 121.273 120.400 -0.007 0.000 2.026 104 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 104 K C 2.208 178.784 176.600 -0.041 0.000 1.048 104 K CA 1.639 57.912 56.287 -0.025 0.000 0.929 104 K CB -0.297 32.197 32.500 -0.010 0.000 0.713 104 K HN 0.273 nan 8.250 nan 0.000 0.439 105 I N 1.590 122.142 120.570 -0.030 0.000 2.226 105 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 105 I C 1.776 177.845 176.117 -0.080 0.000 1.100 105 I CA 1.598 62.859 61.300 -0.065 0.000 1.374 105 I CB 0.045 38.007 38.000 -0.063 0.000 1.057 105 I HN 0.100 nan 8.210 nan 0.000 0.413 106 K N 0.955 121.326 120.400 -0.048 0.000 2.103 106 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 106 K C 2.136 178.709 176.600 -0.045 0.000 1.048 106 K CA 1.563 57.825 56.287 -0.041 0.000 0.930 106 K CB -0.307 32.181 32.500 -0.019 0.000 0.716 106 K HN 0.500 nan 8.250 nan 0.000 0.444 107 A N 1.283 124.077 122.820 -0.044 0.000 1.929 107 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 107 A C 2.330 179.877 177.584 -0.060 0.000 1.176 107 A CA 1.618 53.626 52.037 -0.048 0.000 0.628 107 A CB -0.513 18.458 19.000 -0.049 0.000 0.816 107 A HN 0.321 nan 8.150 nan 0.000 0.444 108 A N -0.527 122.246 122.820 -0.077 0.000 1.872 108 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 108 A C 2.189 179.731 177.584 -0.070 0.000 1.187 108 A CA 1.576 53.564 52.037 -0.083 0.000 0.614 108 A CB -0.905 18.038 19.000 -0.095 0.000 0.826 108 A HN 0.351 nan 8.150 nan 0.000 0.442 109 V N 0.404 120.256 119.914 -0.105 0.000 2.332 109 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 109 V C 2.543 178.647 176.094 0.016 0.000 1.055 109 V CA 2.477 64.728 62.300 -0.082 0.000 1.038 109 V CB -0.692 30.975 31.823 -0.260 0.000 0.651 109 V HN 0.701 nan 8.190 nan 0.000 0.450 110 K N 0.132 120.515 120.400 -0.028 0.000 2.057 110 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 110 K C 2.223 178.809 176.600 -0.023 0.000 1.049 110 K CA 1.604 57.879 56.287 -0.020 0.000 0.931 110 K CB -0.110 32.374 32.500 -0.026 0.000 0.714 110 K HN 0.401 nan 8.250 nan 0.000 0.440 111 K N -0.242 120.134 120.400 -0.040 0.000 2.025 111 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 111 K C 1.993 178.533 176.600 -0.100 0.000 1.049 111 K CA 1.734 57.985 56.287 -0.059 0.000 0.933 111 K CB -0.010 32.451 32.500 -0.066 0.000 0.714 111 K HN 0.199 nan 8.250 nan 0.000 0.438 112 M N -1.086 118.424 119.600 -0.150 0.000 2.502 112 M HA 0.039 4.519 4.480 -0.000 0.000 0.243 112 M C 0.363 176.235 176.300 -0.714 0.000 1.130 112 M CA 0.844 55.934 55.300 -0.349 0.000 1.055 112 M CB 0.602 32.995 32.600 -0.345 0.000 1.457 112 M HN 0.097 nan 8.290 nan 0.000 0.488 113 Y N -1.318 118.943 120.300 -0.065 0.000 2.610 113 Y HA 0.189 4.739 4.550 -0.000 0.000 0.254 113 Y C -0.150 175.688 175.900 -0.103 0.000 1.110 113 Y CA -1.048 57.009 58.100 -0.072 0.000 1.238 113 Y CB 0.540 38.946 38.460 -0.090 0.000 1.322 113 Y HN 0.094 nan 8.280 nan 0.000 0.547 114 D N 1.985 122.374 120.400 -0.019 0.000 3.038 114 D HA -0.183 4.457 4.640 -0.000 0.000 0.229 114 D C -0.907 175.388 176.300 -0.009 0.000 1.182 114 D CA 1.024 55.038 54.000 0.022 0.000 0.852 114 D CB -0.895 39.961 40.800 0.092 0.000 0.932 114 D HN 0.483 nan 8.370 nan 0.000 0.406 115 I N -1.391 119.153 120.570 -0.042 0.000 2.841 115 I HA 0.438 4.608 4.170 -0.000 0.000 0.298 115 I C -0.512 175.594 176.117 -0.018 0.000 1.304 115 I CA -1.386 59.864 61.300 -0.082 0.000 1.019 115 I CB 1.800 39.671 38.000 -0.214 0.000 1.282 115 I HN -0.083 nan 8.210 nan 0.000 0.432 116 Q N 3.367 123.174 119.800 0.011 0.000 2.261 116 Q HA 0.767 5.106 4.340 -0.000 0.000 0.252 116 Q C -0.975 175.022 176.000 -0.006 0.000 0.915 116 Q CA -0.133 55.675 55.803 0.008 0.000 0.915 116 Q CB 1.793 30.547 28.738 0.026 0.000 1.204 116 Q HN 0.876 nan 8.270 nan 0.000 0.421 117 A N 4.169 126.982 122.820 -0.012 0.000 2.342 117 A HA 0.510 4.830 4.320 -0.000 0.000 0.323 117 A C -0.149 177.435 177.584 0.000 0.000 1.125 117 A CA -0.683 51.345 52.037 -0.015 0.000 0.785 117 A CB 1.033 20.015 19.000 -0.030 0.000 1.221 117 A HN 0.831 nan 8.150 nan 0.000 0.463 118 K N 0.714 121.119 120.400 0.009 0.000 2.308 118 K HA 0.221 4.541 4.320 -0.000 0.000 0.197 118 K C 0.233 176.852 176.600 0.031 0.000 1.049 118 K CA 0.959 57.258 56.287 0.021 0.000 0.991 118 K CB 0.342 32.857 32.500 0.025 0.000 0.836 118 K HN 0.673 nan 8.250 nan 0.000 0.500 119 K N 0.029 120.455 120.400 0.043 0.000 2.597 119 K HA 0.380 4.700 4.320 -0.000 0.000 0.282 119 K C -1.767 174.881 176.600 0.080 0.000 0.975 119 K CA -0.517 55.806 56.287 0.062 0.000 0.867 119 K CB 2.640 35.191 32.500 0.084 0.000 1.465 119 K HN -0.281 nan 8.250 nan 0.000 0.417 120 V N 1.992 121.957 119.914 0.085 0.000 2.808 120 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 120 V C -1.502 174.657 176.094 0.108 0.000 1.099 120 V CA -1.014 61.348 62.300 0.104 0.000 0.920 120 V CB 2.216 34.070 31.823 0.052 0.000 1.014 120 V HN 0.756 nan 8.190 nan 0.000 0.425 121 N N 1.556 120.348 118.700 0.153 0.000 2.314 121 N HA 0.780 5.520 4.740 -0.000 0.000 0.294 121 N C -0.883 174.672 175.510 0.075 0.000 1.029 121 N CA -0.544 52.558 53.050 0.086 0.000 0.845 121 N CB 2.141 40.650 38.487 0.035 0.000 1.321 121 N HN 0.769 nan 8.380 nan 0.000 0.481 122 T N 0.266 114.841 114.554 0.034 0.000 2.848 122 T HA 0.622 4.971 4.350 -0.000 0.000 0.285 122 T C -0.518 174.191 174.700 0.014 0.000 0.995 122 T CA -0.676 61.443 62.100 0.032 0.000 0.970 122 T CB 0.936 69.819 68.868 0.025 0.000 0.976 122 T HN 0.153 nan 8.240 nan 0.000 0.441 123 L N 2.809 124.041 121.223 0.016 0.000 2.410 123 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 123 L C -0.171 176.702 176.870 0.004 0.000 0.983 123 L CA -1.161 53.682 54.840 0.006 0.000 0.822 123 L CB 2.208 44.271 42.059 0.007 0.000 1.285 123 L HN 0.639 nan 8.230 nan 0.000 0.409 124 I N 3.607 124.176 120.570 -0.002 0.000 2.752 124 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 124 I C 0.070 176.187 176.117 -0.000 0.000 1.188 124 I CA 0.224 61.522 61.300 -0.004 0.000 1.427 124 I CB 0.154 38.150 38.000 -0.007 0.000 1.365 124 I HN 0.532 nan 8.210 nan 0.000 0.585 125 R N 6.864 127.365 120.500 0.001 0.000 2.832 125 R HA 0.358 4.698 4.340 -0.000 0.000 0.271 125 R C -1.928 174.375 176.300 0.006 0.000 0.996 125 R CA -1.965 54.138 56.100 0.006 0.000 0.977 125 R CB 0.566 30.872 30.300 0.011 0.000 1.168 125 R HN 0.295 nan 8.270 nan 0.000 0.482 126 P HA -0.090 nan 4.420 nan 0.000 0.226 126 P C -0.040 177.267 177.300 0.012 0.000 1.146 126 P CA 1.104 64.209 63.100 0.008 0.000 0.773 126 P CB 0.334 32.039 31.700 0.008 0.000 0.772 127 D N -0.891 119.519 120.400 0.016 0.000 2.117 127 D HA 0.013 4.653 4.640 -0.000 0.000 0.197 127 D C 1.703 178.012 176.300 0.016 0.000 0.987 127 D CA 1.935 55.948 54.000 0.023 0.000 0.829 127 D CB -0.654 40.166 40.800 0.033 0.000 0.961 127 D HN 0.223 nan 8.370 nan 0.000 0.460 128 G N -0.731 108.073 108.800 0.006 0.000 2.163 128 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.213 128 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.213 128 G C 0.163 175.058 174.900 -0.008 0.000 0.991 128 G CA -0.146 44.953 45.100 -0.001 0.000 0.653 128 G HN 0.293 nan 8.290 nan 0.000 0.518 129 K N -0.582 119.814 120.400 -0.008 0.000 2.400 129 K HA 0.655 4.975 4.320 -0.000 0.000 0.246 129 K C -0.752 175.836 176.600 -0.019 0.000 0.995 129 K CA -1.042 55.233 56.287 -0.021 0.000 0.840 129 K CB 2.044 34.531 32.500 -0.022 0.000 1.293 129 K HN 0.002 nan 8.250 nan 0.000 0.445 130 K N 1.811 122.194 120.400 -0.029 0.000 2.265 130 K HA 0.157 4.477 4.320 -0.000 0.000 0.267 130 K C -1.124 175.472 176.600 -0.006 0.000 0.994 130 K CA -0.431 55.847 56.287 -0.014 0.000 0.860 130 K CB 1.147 33.639 32.500 -0.013 0.000 1.099 130 K HN 0.345 nan 8.250 nan 0.000 0.448 131 K N 2.691 123.099 120.400 0.013 0.000 2.213 131 K HA 0.589 4.909 4.320 -0.000 0.000 0.270 131 K C -1.502 175.135 176.600 0.060 0.000 1.002 131 K CA -0.574 55.732 56.287 0.032 0.000 0.868 131 K CB 1.351 33.873 32.500 0.036 0.000 1.093 131 K HN 0.612 nan 8.250 nan 0.000 0.454 132 A N 4.642 127.518 122.820 0.093 0.000 2.343 132 A HA 0.289 4.609 4.320 -0.000 0.000 0.308 132 A C -1.857 175.841 177.584 0.191 0.000 1.092 132 A CA -0.714 51.400 52.037 0.128 0.000 0.751 132 A CB 0.545 19.604 19.000 0.099 0.000 1.203 132 A HN 0.838 nan 8.150 nan 0.000 0.452 133 Y N 3.095 123.424 120.300 0.048 0.000 2.335 133 Y HA 0.571 5.121 4.550 -0.000 0.000 0.339 133 Y C -1.050 174.882 175.900 0.053 0.000 0.987 133 Y CA -0.646 57.481 58.100 0.045 0.000 1.140 133 Y CB 1.304 39.776 38.460 0.020 0.000 1.173 133 Y HN 0.387 nan 8.280 nan 0.000 0.486 134 V N 7.621 127.462 119.914 -0.121 0.000 2.293 134 V HA 0.251 4.370 4.120 -0.000 0.000 0.275 134 V C -0.214 175.770 176.094 -0.183 0.000 1.021 134 V CA -1.049 61.213 62.300 -0.064 0.000 0.815 134 V CB 0.824 32.657 31.823 0.017 0.000 1.025 134 V HN 0.720 nan 8.190 nan 0.000 0.448 135 K N 4.975 125.299 120.400 -0.127 0.000 2.276 135 K HA 0.582 4.902 4.320 -0.000 0.000 0.283 135 K C -0.862 175.711 176.600 -0.045 0.000 1.044 135 K CA -0.374 55.848 56.287 -0.108 0.000 0.944 135 K CB 0.792 33.310 32.500 0.030 0.000 1.012 135 K HN 0.575 nan 8.250 nan 0.000 0.472 136 L N 1.838 123.032 121.223 -0.049 0.000 2.332 136 L HA 0.310 4.650 4.340 -0.000 0.000 0.269 136 L C 0.706 177.577 176.870 0.002 0.000 1.016 136 L CA -0.906 53.917 54.840 -0.029 0.000 0.809 136 L CB 1.652 43.684 42.059 -0.045 0.000 1.280 136 L HN 0.605 nan 8.230 nan 0.000 0.447 137 T N 1.367 115.931 114.554 0.017 0.000 2.919 137 T HA 0.146 4.496 4.350 -0.000 0.000 0.302 137 T C -1.491 173.241 174.700 0.053 0.000 1.031 137 T CA -1.291 60.831 62.100 0.038 0.000 1.127 137 T CB 0.881 69.779 68.868 0.050 0.000 0.952 137 T HN 0.435 nan 8.240 nan 0.000 0.540 138 P HA 0.001 nan 4.420 nan 0.000 0.231 138 P C 0.333 177.675 177.300 0.071 0.000 1.158 138 P CA 0.826 63.958 63.100 0.054 0.000 0.763 138 P CB 0.101 31.824 31.700 0.038 0.000 0.805 139 D N -2.037 118.414 120.400 0.085 0.000 2.312 139 D HA -0.065 4.575 4.640 -0.000 0.000 0.211 139 D C 0.180 176.572 176.300 0.153 0.000 0.964 139 D CA 0.959 55.013 54.000 0.090 0.000 0.877 139 D CB -0.211 40.636 40.800 0.079 0.000 0.924 139 D HN 0.300 nan 8.370 nan 0.000 0.515 140 Y N 0.272 120.581 120.300 0.015 0.000 2.287 140 Y HA 0.139 4.689 4.550 -0.000 0.000 0.321 140 Y C -1.597 174.313 175.900 0.017 0.000 1.173 140 Y CA -1.291 56.821 58.100 0.019 0.000 1.124 140 Y CB 1.172 39.648 38.460 0.026 0.000 1.201 140 Y HN -0.277 nan 8.280 nan 0.000 0.421 141 D N 3.364 123.946 120.400 0.304 0.000 2.210 141 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 141 D C 0.854 177.223 176.300 0.115 0.000 1.062 141 D CA 0.618 54.706 54.000 0.148 0.000 0.891 141 D CB 2.047 42.911 40.800 0.108 0.000 1.186 141 D HN 0.650 nan 8.370 nan 0.000 0.432 142 A N 3.205 126.043 122.820 0.030 0.000 1.972 142 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 142 A C 2.087 179.672 177.584 0.001 0.000 1.169 142 A CA 1.064 53.090 52.037 -0.018 0.000 0.635 142 A CB -0.647 18.322 19.000 -0.052 0.000 0.810 142 A HN 0.717 nan 8.150 nan 0.000 0.446 143 L N -0.676 120.563 121.223 0.025 0.000 2.017 143 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 143 L C 1.433 178.336 176.870 0.055 0.000 1.073 143 L CA 1.659 56.516 54.840 0.028 0.000 0.745 143 L CB -0.285 41.794 42.059 0.033 0.000 0.894 143 L HN 0.357 nan 8.230 nan 0.000 0.432 144 D N -1.562 118.902 120.400 0.108 0.000 2.369 144 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 144 D C 2.070 178.507 176.300 0.228 0.000 1.077 144 D CA 0.335 54.420 54.000 0.143 0.000 0.842 144 D CB 0.743 41.627 40.800 0.140 0.000 0.947 144 D HN 0.113 nan 8.370 nan 0.000 0.509 145 V N 1.527 121.545 119.914 0.174 0.000 2.323 145 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 145 V C 2.618 178.759 176.094 0.077 0.000 1.041 145 V CA 1.903 64.237 62.300 0.057 0.000 1.025 145 V CB -0.499 31.235 31.823 -0.149 0.000 0.656 145 V HN 0.175 nan 8.190 nan 0.000 0.451 146 A N 0.347 123.188 122.820 0.035 0.000 1.898 146 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 146 A C 1.974 179.581 177.584 0.038 0.000 1.181 146 A CA 1.898 53.939 52.037 0.007 0.000 0.620 146 A CB -0.777 18.204 19.000 -0.032 0.000 0.819 146 A HN 0.567 nan 8.150 nan 0.000 0.442 147 N N 0.550 119.281 118.700 0.052 0.000 2.247 147 N HA -0.183 4.556 4.740 -0.000 0.000 0.189 147 N C 1.388 176.931 175.510 0.055 0.000 1.009 147 N CA 1.720 54.798 53.050 0.047 0.000 0.872 147 N CB -0.285 38.231 38.487 0.048 0.000 0.980 147 N HN 0.815 nan 8.380 nan 0.000 0.436 148 K N 0.040 120.489 120.400 0.081 0.000 2.374 148 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 148 K C 0.471 177.124 176.600 0.087 0.000 1.023 148 K CA 0.356 56.692 56.287 0.081 0.000 1.103 148 K CB 0.422 32.981 32.500 0.097 0.000 0.848 148 K HN 0.139 nan 8.250 nan 0.000 0.528 149 I N -1.402 119.224 120.570 0.093 0.000 2.864 149 I HA 0.348 4.518 4.170 -0.000 0.000 0.328 149 I C -0.110 176.028 176.117 0.034 0.000 1.436 149 I CA -0.728 60.625 61.300 0.088 0.000 0.821 149 I CB -0.156 37.947 38.000 0.172 0.000 2.121 149 I HN -0.005 nan 8.210 nan 0.000 0.582 150 G N 2.524 111.336 108.800 0.020 0.000 2.349 150 G HA2 0.275 4.235 3.960 -0.000 0.000 0.232 150 G HA3 0.275 4.235 3.960 -0.000 0.000 0.232 150 G C -0.572 174.311 174.900 -0.028 0.000 1.240 150 G CA 0.094 45.191 45.100 -0.006 0.000 0.870 150 G HN 0.717 nan 8.290 nan 0.000 0.528 151 I N 1.801 122.342 120.570 -0.049 0.000 2.775 151 I HA 0.693 4.863 4.170 -0.000 0.000 0.295 151 I C -0.884 175.196 176.117 -0.062 0.000 1.287 151 I CA -1.121 60.135 61.300 -0.074 0.000 1.029 151 I CB 1.845 39.766 38.000 -0.131 0.000 1.282 151 I HN 0.564 nan 8.210 nan 0.000 0.426 152 I N 0.000 120.536 120.570 -0.056 0.000 2.984 152 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 152 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 152 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 152 I HN 0.000 nan 8.210 nan 0.000 0.494