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 3ota_1_O DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILERR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.589 177.584 0.008 0.000 1.274 0 A CA 0.000 52.040 52.037 0.004 0.000 0.836 0 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 V N 1.204 121.130 119.914 0.020 0.000 3.605 3 V HA 0.755 4.875 4.120 0.000 0.000 0.284 3 V C 0.508 176.609 176.094 0.012 0.000 1.386 3 V CA 0.621 62.929 62.300 0.013 0.000 1.053 3 V CB 0.663 32.493 31.823 0.011 0.000 0.857 3 V HN 0.848 nan 8.190 nan 0.000 0.436 4 G N 0.457 109.266 108.800 0.016 0.000 2.702 4 G HA2 0.593 4.553 3.960 0.000 0.000 0.296 4 G HA3 0.593 4.553 3.960 0.000 0.000 0.296 4 G C -2.327 172.579 174.900 0.012 0.000 1.463 4 G CA -0.494 44.613 45.100 0.011 0.000 0.890 4 G HN 0.434 nan 8.290 nan 0.000 0.534 5 L N 1.160 122.384 121.223 0.002 0.000 2.436 5 L HA 0.949 5.289 4.340 0.000 0.000 0.268 5 L C -0.014 176.847 176.870 -0.015 0.000 0.974 5 L CA -0.241 54.597 54.840 -0.002 0.000 0.826 5 L CB 2.124 44.181 42.059 -0.003 0.000 1.291 5 L HN 1.080 nan 8.230 nan 0.000 0.406 6 G N 1.337 110.123 108.800 -0.023 0.000 2.620 6 G HA2 0.639 4.599 3.960 0.000 0.000 0.301 6 G HA3 0.639 4.599 3.960 0.000 0.000 0.301 6 G C -1.565 173.312 174.900 -0.038 0.000 1.347 6 G CA -0.433 44.644 45.100 -0.040 0.000 0.971 6 G HN 0.665 nan 8.290 nan 0.000 0.488 7 T N -0.330 114.202 114.554 -0.036 0.000 2.900 7 T HA 0.631 4.981 4.350 0.000 0.000 0.303 7 T C -2.044 172.645 174.700 -0.020 0.000 1.142 7 T CA -0.452 61.633 62.100 -0.025 0.000 1.007 7 T CB 2.290 71.149 68.868 -0.015 0.000 1.156 7 T HN 0.636 nan 8.240 nan 0.000 0.490 8 D N 1.594 121.992 120.400 -0.003 0.000 2.736 8 D HA 0.569 5.209 4.640 0.000 0.000 0.223 8 D C -1.535 174.800 176.300 0.059 0.000 1.231 8 D CA -0.463 53.552 54.000 0.026 0.000 0.818 8 D CB 1.677 42.487 40.800 0.017 0.000 1.587 8 D HN 0.573 nan 8.370 nan 0.000 0.463 9 I N 1.945 122.567 120.570 0.086 0.000 2.545 9 I HA 0.825 4.996 4.170 0.000 0.000 0.292 9 I C -1.537 174.691 176.117 0.185 0.000 1.040 9 I CA -0.609 60.758 61.300 0.111 0.000 1.068 9 I CB 1.455 39.480 38.000 0.042 0.000 1.251 9 I HN 0.535 nan 8.210 nan 0.000 0.424 10 A N 5.996 128.956 122.820 0.233 0.000 2.371 10 A HA 0.459 4.779 4.320 0.000 0.000 0.311 10 A C -0.887 176.846 177.584 0.249 0.000 1.068 10 A CA -0.602 51.575 52.037 0.233 0.000 0.744 10 A CB 1.349 20.492 19.000 0.238 0.000 1.239 10 A HN 0.776 nan 8.150 nan 0.000 0.435 11 E N 2.644 122.953 120.200 0.182 0.000 2.180 11 E HA 0.299 4.649 4.350 0.000 0.000 0.283 11 E C 0.261 176.836 176.600 -0.042 0.000 1.061 11 E CA -0.368 56.059 56.400 0.045 0.000 0.861 11 E CB 0.364 30.095 29.700 0.052 0.000 1.056 11 E HN 0.610 nan 8.360 nan 0.000 0.407 12 I N 4.058 124.575 120.570 -0.088 0.000 2.226 12 I HA -0.256 3.914 4.170 0.000 0.000 0.245 12 I C 2.299 178.396 176.117 -0.034 0.000 1.100 12 I CA 1.144 62.421 61.300 -0.037 0.000 1.374 12 I CB -0.205 37.773 38.000 -0.038 0.000 1.057 12 I HN 0.700 nan 8.210 nan 0.000 0.413 13 E N 1.240 121.409 120.200 -0.052 0.000 2.160 13 E HA -0.239 4.111 4.350 0.000 0.000 0.195 13 E C 2.336 178.909 176.600 -0.045 0.000 0.991 13 E CA 1.100 57.480 56.400 -0.033 0.000 0.810 13 E CB 0.089 29.774 29.700 -0.025 0.000 0.742 13 E HN 0.387 nan 8.360 nan 0.000 0.466 14 R N -0.170 120.293 120.500 -0.063 0.000 2.092 14 R HA -0.100 4.240 4.340 0.000 0.000 0.231 14 R C 2.431 178.659 176.300 -0.120 0.000 1.119 14 R CA 1.328 57.373 56.100 -0.092 0.000 0.970 14 R CB -0.195 30.049 30.300 -0.094 0.000 0.864 14 R HN 0.132 nan 8.270 nan 0.000 0.440 15 V N 1.404 121.272 119.914 -0.077 0.000 2.358 15 V HA -0.221 3.899 4.120 0.000 0.000 0.246 15 V C 2.004 178.126 176.094 0.048 0.000 1.047 15 V CA 1.790 64.089 62.300 -0.002 0.000 1.035 15 V CB -0.441 31.417 31.823 0.058 0.000 0.658 15 V HN 0.346 nan 8.190 nan 0.000 0.452 16 E N 0.075 120.293 120.200 0.029 0.000 2.077 16 E HA -0.239 4.111 4.350 0.000 0.000 0.193 16 E C 2.307 178.909 176.600 0.003 0.000 0.989 16 E CA 1.258 57.682 56.400 0.039 0.000 0.800 16 E CB -0.172 29.543 29.700 0.024 0.000 0.746 16 E HN 0.570 nan 8.360 nan 0.000 0.452 17 K N 0.485 120.860 120.400 -0.042 0.000 2.057 17 K HA -0.114 4.206 4.320 0.000 0.000 0.207 17 K C 2.202 178.738 176.600 -0.106 0.000 1.049 17 K CA 1.077 57.325 56.287 -0.065 0.000 0.931 17 K CB -0.133 32.322 32.500 -0.076 0.000 0.714 17 K HN 0.051 nan 8.250 nan 0.000 0.440 18 A N 1.321 124.021 122.820 -0.200 0.000 1.933 18 A HA -0.123 4.197 4.320 0.000 0.000 0.218 18 A C 2.093 179.576 177.584 -0.168 0.000 1.175 18 A CA 1.212 53.023 52.037 -0.377 0.000 0.628 18 A CB -0.548 17.868 19.000 -0.974 0.000 0.814 18 A HN 0.161 nan 8.150 nan 0.000 0.444 19 L N -0.952 120.292 121.223 0.034 0.000 2.093 19 L HA -0.146 4.194 4.340 0.000 0.000 0.208 19 L C 3.020 179.946 176.870 0.094 0.000 1.085 19 L CA 0.899 55.849 54.840 0.182 0.000 0.755 19 L CB -0.416 41.792 42.059 0.248 0.000 0.904 19 L HN 0.437 nan 8.230 nan 0.000 0.435 20 A N -0.031 122.812 122.820 0.039 0.000 2.015 20 A HA -0.155 4.165 4.320 0.000 0.000 0.219 20 A C 2.350 179.939 177.584 0.009 0.000 1.163 20 A CA 1.234 53.283 52.037 0.021 0.000 0.646 20 A CB -0.295 18.707 19.000 0.004 0.000 0.806 20 A HN 0.351 nan 8.150 nan 0.000 0.448 21 R N -1.301 119.191 120.500 -0.012 0.000 2.075 21 R HA 0.117 4.457 4.340 0.000 0.000 0.220 21 R C 1.570 177.873 176.300 0.005 0.000 1.118 21 R CA 1.437 57.525 56.100 -0.019 0.000 0.986 21 R CB -0.119 30.148 30.300 -0.055 0.000 0.884 21 R HN 0.396 nan 8.270 nan 0.000 0.439 22 S N -0.664 115.047 115.700 0.020 0.000 2.578 22 S HA 0.221 4.691 4.470 0.000 0.000 0.228 22 S C 0.839 175.515 174.600 0.127 0.000 1.022 22 S CA 0.209 58.447 58.200 0.063 0.000 0.967 22 S CB 1.231 64.463 63.200 0.054 0.000 0.914 22 S HN 0.614 nan 8.310 nan 0.000 0.515 23 G N 3.007 111.899 108.800 0.153 0.000 2.685 23 G HA2 -0.392 3.568 3.960 0.000 0.000 0.329 23 G HA3 -0.392 3.568 3.960 0.000 0.000 0.329 23 G C 0.744 175.774 174.900 0.217 0.000 1.271 23 G CA 0.897 46.109 45.100 0.187 0.000 1.003 23 G HN 0.374 nan 8.290 nan 0.000 0.549 24 E N 0.982 121.291 120.200 0.182 0.000 2.118 24 E HA -0.145 4.205 4.350 0.000 0.000 0.195 24 E C 2.532 179.205 176.600 0.121 0.000 0.992 24 E CA 1.415 57.920 56.400 0.175 0.000 0.804 24 E CB -0.360 29.435 29.700 0.158 0.000 0.741 24 E HN 0.482 nan 8.360 nan 0.000 0.458 25 N N 0.356 119.131 118.700 0.125 0.000 2.104 25 N HA -0.172 4.568 4.740 0.000 0.000 0.190 25 N C 1.679 177.277 175.510 0.146 0.000 1.024 25 N CA 0.857 53.977 53.050 0.117 0.000 0.853 25 N CB -0.529 38.024 38.487 0.110 0.000 1.008 25 N HN 0.167 nan 8.380 nan 0.000 0.424 26 F N 1.572 121.526 119.950 0.007 0.000 2.098 26 F HA 0.101 4.628 4.527 -0.000 0.000 0.294 26 F C 2.234 177.991 175.800 -0.072 0.000 1.107 26 F CA 1.126 59.109 58.000 -0.028 0.000 1.234 26 F CB -0.790 38.193 39.000 -0.028 0.000 1.002 26 F HN 0.013 nan 8.300 nan 0.000 0.472 27 A N 0.773 123.421 122.820 -0.287 0.000 1.908 27 A HA -0.225 4.095 4.320 0.000 0.000 0.218 27 A C 2.365 179.708 177.584 -0.401 0.000 1.181 27 A CA 1.918 53.624 52.037 -0.552 0.000 0.627 27 A CB -0.815 17.864 19.000 -0.534 0.000 0.818 27 A HN 0.481 nan 8.150 nan 0.000 0.445 28 R N -1.242 119.160 120.500 -0.163 0.000 2.189 28 R HA -0.028 4.312 4.340 0.000 0.000 0.218 28 R C 2.353 178.687 176.300 0.056 0.000 1.074 28 R CA 1.048 57.127 56.100 -0.035 0.000 0.991 28 R CB -0.191 30.132 30.300 0.039 0.000 0.883 28 R HN 0.630 nan 8.270 nan 0.000 0.457 29 R N 0.620 121.082 120.500 -0.064 0.000 2.148 29 R HA -0.060 4.280 4.340 0.000 0.000 0.223 29 R C 1.434 177.579 176.300 -0.259 0.000 1.088 29 R CA 1.064 57.101 56.100 -0.105 0.000 0.985 29 R CB 0.189 30.456 30.300 -0.054 0.000 0.880 29 R HN 0.085 nan 8.270 nan 0.000 0.451 30 I N 0.581 120.936 120.570 -0.359 0.000 2.731 30 I HA 0.088 4.258 4.170 0.000 0.000 0.260 30 I C 0.869 176.915 176.117 -0.119 0.000 1.138 30 I CA 0.539 61.552 61.300 -0.478 0.000 1.461 30 I CB -0.390 37.210 38.000 -0.667 0.000 1.128 30 I HN 0.071 nan 8.210 nan 0.000 0.438 31 L N 1.060 122.240 121.223 -0.072 0.000 2.334 31 L HA 0.328 4.668 4.340 0.000 0.000 0.275 31 L C 0.716 177.640 176.870 0.090 0.000 1.036 31 L CA -0.556 54.285 54.840 0.001 0.000 0.807 31 L CB 1.540 43.499 42.059 -0.167 0.000 1.231 31 L HN 0.136 nan 8.230 nan 0.000 0.438 32 T N -3.285 111.295 114.554 0.043 0.000 2.828 32 T HA 0.081 4.431 4.350 0.000 0.000 0.290 32 T C 0.730 175.361 174.700 -0.115 0.000 1.019 32 T CA -0.659 61.364 62.100 -0.128 0.000 1.031 32 T CB 1.064 69.891 68.868 -0.068 0.000 1.001 32 T HN 0.515 nan 8.240 nan 0.000 0.531 33 D N 0.530 120.842 120.400 -0.147 0.000 2.149 33 D HA -0.135 4.505 4.640 0.000 0.000 0.194 33 D C 2.185 178.460 176.300 -0.041 0.000 1.001 33 D CA 1.790 55.742 54.000 -0.080 0.000 0.849 33 D CB -0.544 40.215 40.800 -0.069 0.000 0.939 33 D HN 0.631 nan 8.370 nan 0.000 0.449 34 S N -0.217 115.466 115.700 -0.029 0.000 2.406 34 S HA -0.122 4.348 4.470 0.000 0.000 0.228 34 S C 1.636 176.251 174.600 0.025 0.000 1.020 34 S CA 0.875 59.076 58.200 0.003 0.000 0.965 34 S CB -0.046 63.160 63.200 0.009 0.000 0.798 34 S HN 0.226 nan 8.310 nan 0.000 0.488 35 E N 0.473 120.690 120.200 0.029 0.000 2.274 35 E HA 0.003 4.353 4.350 0.000 0.000 0.194 35 E C 1.867 178.495 176.600 0.048 0.000 0.996 35 E CA 0.670 57.122 56.400 0.087 0.000 0.840 35 E CB -0.139 29.626 29.700 0.107 0.000 0.772 35 E HN 0.504 nan 8.360 nan 0.000 0.491 36 L N 0.925 122.111 121.223 -0.061 0.000 2.141 36 L HA -0.182 4.158 4.340 0.000 0.000 0.209 36 L C 2.588 179.315 176.870 -0.238 0.000 1.094 36 L CA 1.035 55.736 54.840 -0.230 0.000 0.763 36 L CB -0.302 41.591 42.059 -0.277 0.000 0.908 36 L HN 0.184 nan 8.230 nan 0.000 0.437 37 E N 0.192 120.360 120.200 -0.053 0.000 2.058 37 E HA -0.298 4.052 4.350 0.000 0.000 0.194 37 E C 2.171 178.767 176.600 -0.007 0.000 0.997 37 E CA 1.583 57.992 56.400 0.016 0.000 0.801 37 E CB 0.004 29.729 29.700 0.041 0.000 0.746 37 E HN 0.525 nan 8.360 nan 0.000 0.450 38 Q N -0.671 119.138 119.800 0.015 0.000 2.079 38 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 38 Q C 2.050 177.869 176.000 -0.302 0.000 0.974 38 Q CA 1.330 57.142 55.803 0.015 0.000 0.840 38 Q CB -0.192 28.698 28.738 0.253 0.000 0.898 38 Q HN 0.334 nan 8.270 nan 0.000 0.430 39 F N 0.787 120.336 119.950 -0.668 0.000 2.069 39 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 39 F C 1.844 177.323 175.800 -0.535 0.000 1.113 39 F CA 1.989 59.322 58.000 -1.111 0.000 1.214 39 F CB -0.423 38.144 39.000 -0.723 0.000 0.978 39 F HN 0.141 nan 8.300 nan 0.000 0.474 40 H N -0.752 118.113 119.070 -0.341 0.000 2.422 40 H HA -0.067 4.489 4.556 0.000 0.000 0.298 40 H C 2.220 177.358 175.328 -0.317 0.000 1.098 40 H CA 0.639 56.480 56.048 -0.344 0.000 1.315 40 H CB -0.190 29.506 29.762 -0.110 0.000 1.382 40 H HN 0.393 nan 8.280 nan 0.000 0.523 41 A N 0.530 123.268 122.820 -0.136 0.000 2.119 41 A HA -0.024 4.296 4.320 0.000 0.000 0.216 41 A C 1.429 178.920 177.584 -0.155 0.000 1.152 41 A CA 0.179 52.149 52.037 -0.111 0.000 0.708 41 A CB -0.033 18.934 19.000 -0.055 0.000 0.805 41 A HN 0.254 nan 8.150 nan 0.000 0.460 42 S N -0.429 115.107 115.700 -0.274 0.000 2.572 42 S HA 0.178 4.648 4.470 0.000 0.000 0.279 42 S C 0.709 175.195 174.600 -0.189 0.000 1.341 42 S CA -0.082 57.987 58.200 -0.219 0.000 1.043 42 S CB 0.492 63.500 63.200 -0.320 0.000 0.887 42 S HN 0.428 nan 8.310 nan 0.000 0.516 43 K N 1.653 121.995 120.400 -0.097 0.000 2.373 43 K HA 0.123 4.443 4.320 0.000 0.000 0.202 43 K C 0.037 176.608 176.600 -0.050 0.000 1.025 43 K CA 0.000 56.240 56.287 -0.078 0.000 1.115 43 K CB 0.333 32.803 32.500 -0.050 0.000 0.858 43 K HN 0.728 nan 8.250 nan 0.000 0.525 44 Q N -0.351 119.432 119.800 -0.028 0.000 3.048 44 Q HA 0.206 4.546 4.340 0.000 0.000 0.337 44 Q C 0.058 176.096 176.000 0.063 0.000 0.845 44 Q CA -0.240 55.575 55.803 0.020 0.000 0.942 44 Q CB 0.786 29.551 28.738 0.046 0.000 1.454 44 Q HN 0.011 nan 8.270 nan 0.000 0.392 45 Q N 0.746 120.534 119.800 -0.021 0.000 2.167 45 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 45 Q C 1.858 178.032 176.000 0.289 0.000 0.970 45 Q CA 1.778 57.571 55.803 -0.016 0.000 0.855 45 Q CB 0.084 28.595 28.738 -0.379 0.000 0.911 45 Q HN 0.782 nan 8.270 nan 0.000 0.438 46 G N 1.010 109.927 108.800 0.195 0.000 2.418 46 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 46 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 46 G C 1.362 176.381 174.900 0.198 0.000 1.158 46 G CA 0.749 45.971 45.100 0.204 0.000 0.771 46 G HN 0.219 nan 8.290 nan 0.000 0.545 47 R N -0.636 119.963 120.500 0.165 0.000 2.066 47 R HA -0.017 4.323 4.340 0.000 0.000 0.232 47 R C 2.255 178.675 176.300 0.200 0.000 1.131 47 R CA 1.293 57.476 56.100 0.139 0.000 0.955 47 R CB -0.520 29.836 30.300 0.094 0.000 0.851 47 R HN 0.339 nan 8.270 nan 0.000 0.432 48 F N 0.921 120.941 119.950 0.117 0.000 2.065 48 F HA -0.276 4.251 4.527 0.000 0.000 0.298 48 F C 1.940 177.842 175.800 0.171 0.000 1.112 48 F CA 1.586 59.679 58.000 0.155 0.000 1.212 48 F CB -0.261 38.860 39.000 0.202 0.000 0.975 48 F HN 0.142 nan 8.300 nan 0.000 0.476 49 L N 0.604 122.159 121.223 0.553 0.000 2.109 49 L HA 0.031 4.371 4.340 0.000 0.000 0.207 49 L C 2.456 179.428 176.870 0.170 0.000 1.086 49 L CA 1.838 56.865 54.840 0.312 0.000 0.760 49 L CB -1.339 40.841 42.059 0.202 0.000 0.910 49 L HN 0.181 nan 8.230 nan 0.000 0.437 50 A N -0.521 122.397 122.820 0.163 0.000 1.908 50 A HA -0.266 4.054 4.320 0.000 0.000 0.218 50 A C 2.361 180.035 177.584 0.151 0.000 1.181 50 A CA 2.096 54.214 52.037 0.136 0.000 0.627 50 A CB -0.514 18.545 19.000 0.099 0.000 0.818 50 A HN 0.494 nan 8.150 nan 0.000 0.445 51 K N -1.009 119.441 120.400 0.084 0.000 2.057 51 K HA -0.098 4.222 4.320 0.000 0.000 0.207 51 K C 2.304 178.912 176.600 0.014 0.000 1.049 51 K CA 1.154 57.460 56.287 0.032 0.000 0.931 51 K CB -0.141 32.337 32.500 -0.037 0.000 0.714 51 K HN 0.251 nan 8.250 nan 0.000 0.440 52 R N 0.147 120.640 120.500 -0.011 0.000 2.092 52 R HA -0.092 4.248 4.340 0.000 0.000 0.231 52 R C 2.146 178.475 176.300 0.049 0.000 1.119 52 R CA 1.077 57.169 56.100 -0.012 0.000 0.970 52 R CB -0.796 29.494 30.300 -0.015 0.000 0.864 52 R HN 0.225 nan 8.270 nan 0.000 0.440 53 F N 1.655 121.575 119.950 -0.049 0.000 2.069 53 F HA -0.234 4.293 4.527 0.000 0.000 0.298 53 F C 2.349 178.180 175.800 0.050 0.000 1.113 53 F CA 1.758 59.744 58.000 -0.023 0.000 1.214 53 F CB -0.351 38.630 39.000 -0.031 0.000 0.978 53 F HN 0.063 nan 8.300 nan 0.000 0.474 54 A N 0.205 123.160 122.820 0.225 0.000 1.902 54 A HA -0.108 4.212 4.320 0.000 0.000 0.217 54 A C 2.377 179.941 177.584 -0.033 0.000 1.181 54 A CA 1.906 54.009 52.037 0.110 0.000 0.623 54 A CB -1.588 17.492 19.000 0.134 0.000 0.818 54 A HN 0.518 nan 8.150 nan 0.000 0.443 55 A N -0.197 122.596 122.820 -0.045 0.000 1.902 55 A HA -0.160 4.160 4.320 0.000 0.000 0.217 55 A C 2.129 179.580 177.584 -0.221 0.000 1.181 55 A CA 1.786 53.761 52.037 -0.102 0.000 0.623 55 A CB -0.414 18.538 19.000 -0.080 0.000 0.818 55 A HN 0.549 nan 8.150 nan 0.000 0.443 56 K N -0.365 119.888 120.400 -0.244 0.000 2.097 56 K HA -0.101 4.219 4.320 0.000 0.000 0.205 56 K C 1.941 178.160 176.600 -0.636 0.000 1.050 56 K CA 1.303 57.294 56.287 -0.493 0.000 0.938 56 K CB -0.169 32.257 32.500 -0.123 0.000 0.718 56 K HN 0.566 nan 8.250 nan 0.000 0.442 57 E N 0.807 120.764 120.200 -0.404 0.000 2.077 57 E HA -0.176 4.174 4.350 0.000 0.000 0.193 57 E C 2.133 178.555 176.600 -0.297 0.000 0.989 57 E CA 1.078 57.254 56.400 -0.373 0.000 0.800 57 E CB -0.104 29.424 29.700 -0.287 0.000 0.746 57 E HN 0.301 nan 8.360 nan 0.000 0.452 58 A N 1.692 124.372 122.820 -0.233 0.000 1.902 58 A HA -0.118 4.202 4.320 0.000 0.000 0.217 58 A C 2.430 179.886 177.584 -0.214 0.000 1.181 58 A CA 1.797 53.734 52.037 -0.168 0.000 0.623 58 A CB -0.577 18.358 19.000 -0.108 0.000 0.818 58 A HN 0.286 nan 8.150 nan 0.000 0.443 59 A N 0.336 122.948 122.820 -0.347 0.000 1.902 59 A HA -0.116 4.204 4.320 0.000 0.000 0.217 59 A C 2.534 179.938 177.584 -0.299 0.000 1.181 59 A CA 2.448 54.271 52.037 -0.357 0.000 0.623 59 A CB -1.028 17.615 19.000 -0.594 0.000 0.818 59 A HN 1.065 nan 8.150 nan 0.000 0.443 60 S N -0.124 115.288 115.700 -0.480 0.000 2.399 60 S HA -0.167 4.303 4.470 0.000 0.000 0.231 60 S C 1.814 176.358 174.600 -0.093 0.000 1.022 60 S CA 1.509 59.603 58.200 -0.176 0.000 0.983 60 S CB -0.344 62.703 63.200 -0.257 0.000 0.803 60 S HN 0.612 nan 8.310 nan 0.000 0.480 61 K N 1.414 121.739 120.400 -0.126 0.000 2.103 61 K HA 0.202 4.522 4.320 0.000 0.000 0.204 61 K C 2.508 179.082 176.600 -0.043 0.000 1.052 61 K CA 0.971 57.215 56.287 -0.072 0.000 0.945 61 K CB -0.468 31.989 32.500 -0.071 0.000 0.722 61 K HN 0.491 nan 8.250 nan 0.000 0.443 62 A N 1.245 124.038 122.820 -0.045 0.000 2.019 62 A HA -0.099 4.221 4.320 0.000 0.000 0.219 62 A C 1.980 179.566 177.584 0.005 0.000 1.164 62 A CA 1.142 53.169 52.037 -0.016 0.000 0.644 62 A CB -0.485 18.507 19.000 -0.013 0.000 0.805 62 A HN 0.169 nan 8.150 nan 0.000 0.449 63 L N -1.656 119.578 121.223 0.019 0.000 2.395 63 L HA 0.098 4.438 4.340 0.000 0.000 0.218 63 L C 1.830 178.707 176.870 0.011 0.000 1.130 63 L CA 0.720 55.579 54.840 0.032 0.000 0.826 63 L CB -0.181 41.923 42.059 0.074 0.000 0.941 63 L HN 0.599 nan 8.230 nan 0.000 0.451 64 G N -0.457 108.342 108.800 -0.001 0.000 2.157 64 G HA2 -0.310 3.650 3.960 0.000 0.000 0.239 64 G HA3 -0.310 3.650 3.960 0.000 0.000 0.239 64 G C 0.812 175.706 174.900 -0.010 0.000 0.982 64 G CA 0.659 45.755 45.100 -0.007 0.000 0.650 64 G HN 0.366 nan 8.290 nan 0.000 0.527 65 T N -2.595 111.953 114.554 -0.011 0.000 2.987 65 T HA 0.538 4.888 4.350 0.000 0.000 0.248 65 T C 2.132 176.813 174.700 -0.032 0.000 0.997 65 T CA 1.485 63.575 62.100 -0.017 0.000 1.013 65 T CB 0.824 69.685 68.868 -0.012 0.000 1.077 65 T HN 2.289 nan 8.240 nan 0.000 0.483 66 G N 2.237 111.010 108.800 -0.046 0.000 2.698 66 G HA2 -0.128 3.832 3.960 0.000 0.000 0.233 66 G HA3 -0.128 3.832 3.960 0.000 0.000 0.233 66 G C -0.394 174.442 174.900 -0.108 0.000 1.352 66 G CA -0.364 44.685 45.100 -0.085 0.000 0.879 66 G HN 0.514 nan 8.290 nan 0.000 0.567 67 I N 2.295 122.760 120.570 -0.175 0.000 2.278 67 I HA 0.547 4.717 4.170 0.000 0.000 0.300 67 I C 1.059 177.105 176.117 -0.120 0.000 1.174 67 I CA 1.161 62.323 61.300 -0.229 0.000 1.347 67 I CB -1.186 36.546 38.000 -0.447 0.000 1.473 67 I HN 1.468 nan 8.210 nan 0.000 0.595 68 A N 5.011 127.783 122.820 -0.080 0.000 2.456 68 A HA 0.489 4.809 4.320 0.000 0.000 0.294 68 A C -0.295 177.267 177.584 -0.038 0.000 1.057 68 A CA -0.504 51.505 52.037 -0.046 0.000 0.623 68 A CB 0.734 19.714 19.000 -0.034 0.000 1.338 68 A HN 0.358 nan 8.150 nan 0.000 0.464 69 Q N -1.245 118.539 119.800 -0.026 0.000 2.457 69 Q HA -0.247 4.093 4.340 0.000 0.000 0.283 69 Q C 1.164 177.147 176.000 -0.029 0.000 1.234 69 Q CA 2.413 58.202 55.803 -0.023 0.000 0.877 69 Q CB -2.306 26.420 28.738 -0.021 0.000 1.250 69 Q HN 2.858 nan 8.270 nan 0.000 0.481 70 G N -2.508 106.273 108.800 -0.032 0.000 2.225 70 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 70 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 70 G C 0.204 175.070 174.900 -0.056 0.000 0.988 70 G CA 0.034 45.112 45.100 -0.037 0.000 0.625 70 G HN 0.425 nan 8.290 nan 0.000 0.527 71 V N 2.587 122.463 119.914 -0.062 0.000 2.488 71 V HA 0.617 4.737 4.120 0.000 0.000 0.277 71 V C 0.935 176.973 176.094 -0.094 0.000 1.046 71 V CA 0.623 62.872 62.300 -0.085 0.000 0.986 71 V CB 1.051 32.851 31.823 -0.038 0.000 0.989 71 V HN 0.836 nan 8.190 nan 0.000 0.475 72 T N 0.984 115.471 114.554 -0.112 0.000 2.926 72 T HA 0.524 4.874 4.350 0.000 0.000 0.289 72 T C 0.685 175.358 174.700 -0.045 0.000 1.054 72 T CA -0.549 61.487 62.100 -0.106 0.000 1.015 72 T CB 1.152 69.984 68.868 -0.059 0.000 1.167 72 T HN 0.180 nan 8.240 nan 0.000 0.526 73 F N 0.195 120.147 119.950 0.004 0.000 2.202 73 F HA -0.100 4.427 4.527 0.000 0.000 0.301 73 F C 2.495 178.379 175.800 0.140 0.000 1.082 73 F CA 1.334 59.376 58.000 0.071 0.000 1.313 73 F CB -0.341 38.595 39.000 -0.106 0.000 1.024 73 F HN 0.642 nan 8.300 nan 0.000 0.495 74 H N -0.590 118.595 119.070 0.192 0.000 2.559 74 H HA -0.059 4.497 4.556 0.000 0.000 0.273 74 H C 1.218 176.520 175.328 -0.043 0.000 1.000 74 H CA 0.795 56.887 56.048 0.073 0.000 1.195 74 H CB -0.578 29.206 29.762 0.037 0.000 1.368 74 H HN 0.261 nan 8.280 nan 0.000 0.592 75 D N -0.264 120.084 120.400 -0.086 0.000 2.355 75 D HA -0.002 4.638 4.640 0.000 0.000 0.218 75 D C -0.241 175.682 176.300 -0.628 0.000 1.004 75 D CA 0.332 54.080 54.000 -0.421 0.000 0.880 75 D CB -0.001 40.391 40.800 -0.680 0.000 0.911 75 D HN 0.179 nan 8.370 nan 0.000 0.528 76 F N -0.002 119.965 119.950 0.029 0.000 2.482 76 F HA 0.395 4.922 4.527 0.000 0.000 0.331 76 F C 0.470 176.287 175.800 0.028 0.000 1.115 76 F CA -0.774 57.232 58.000 0.011 0.000 0.955 76 F CB 1.959 40.957 39.000 -0.003 0.000 1.136 76 F HN -0.483 nan 8.300 nan 0.000 0.452 77 T N 4.393 119.041 114.554 0.156 0.000 2.812 77 T HA 0.575 4.925 4.350 0.000 0.000 0.282 77 T C -0.549 174.184 174.700 0.055 0.000 0.990 77 T CA -0.395 61.760 62.100 0.093 0.000 0.960 77 T CB 1.072 69.966 68.868 0.045 0.000 0.948 77 T HN 0.193 nan 8.240 nan 0.000 0.438 78 I N 2.782 123.369 120.570 0.030 0.000 2.331 78 I HA 0.531 4.701 4.170 0.000 0.000 0.292 78 I C 0.560 176.622 176.117 -0.092 0.000 0.998 78 I CA 0.268 61.531 61.300 -0.061 0.000 1.267 78 I CB 1.609 39.553 38.000 -0.093 0.000 1.386 78 I HN 0.541 nan 8.210 nan 0.000 0.476 79 S N 4.847 120.436 115.700 -0.185 0.000 2.810 79 S HA 0.637 5.107 4.470 0.000 0.000 0.315 79 S C -1.087 173.276 174.600 -0.396 0.000 1.138 79 S CA -0.531 57.589 58.200 -0.132 0.000 0.889 79 S CB 1.033 64.215 63.200 -0.031 0.000 1.236 79 S HN 0.610 nan 8.310 nan 0.000 0.548 80 H N 0.711 119.793 119.070 0.020 0.000 2.895 80 H HA 0.325 4.881 4.556 0.000 0.000 0.373 80 H C -1.158 174.181 175.328 0.017 0.000 1.174 80 H CA -0.677 55.380 56.048 0.016 0.000 1.144 80 H CB 1.587 31.359 29.762 0.016 0.000 1.793 80 H HN 0.796 nan 8.280 nan 0.000 0.551 81 D N -0.100 120.377 120.400 0.128 0.000 2.451 81 D HA 0.016 4.656 4.640 0.000 0.000 0.259 81 D C 1.129 177.479 176.300 0.083 0.000 1.201 81 D CA -0.679 53.370 54.000 0.081 0.000 1.028 81 D CB 1.085 41.917 40.800 0.052 0.000 1.095 81 D HN 0.615 nan 8.370 nan 0.000 0.539 82 K N -0.477 119.955 120.400 0.054 0.000 2.362 82 K HA -0.037 4.283 4.320 0.000 0.000 0.200 82 K C 1.486 178.107 176.600 0.036 0.000 1.046 82 K CA 0.958 57.270 56.287 0.042 0.000 0.952 82 K CB -0.370 32.148 32.500 0.031 0.000 0.753 82 K HN 0.391 nan 8.250 nan 0.000 0.466 83 L N 0.084 121.331 121.223 0.041 0.000 2.592 83 L HA 0.228 4.568 4.340 0.000 0.000 0.227 83 L C 1.113 178.006 176.870 0.038 0.000 1.127 83 L CA 0.462 55.322 54.840 0.033 0.000 0.884 83 L CB 0.116 42.194 42.059 0.032 0.000 1.065 83 L HN 0.660 nan 8.230 nan 0.000 0.457 84 G N 0.474 109.310 108.800 0.060 0.000 2.195 84 G HA2 -0.280 3.680 3.960 0.000 0.000 0.224 84 G HA3 -0.280 3.680 3.960 0.000 0.000 0.224 84 G C 0.368 175.370 174.900 0.170 0.000 0.990 84 G CA -0.127 45.013 45.100 0.067 0.000 0.639 84 G HN 0.303 nan 8.290 nan 0.000 0.514 85 K N 2.238 122.716 120.400 0.131 0.000 2.451 85 K HA 0.335 4.655 4.320 0.000 0.000 0.280 85 K C -1.947 174.725 176.600 0.120 0.000 1.020 85 K CA -0.988 55.366 56.287 0.113 0.000 1.008 85 K CB 0.799 33.338 32.500 0.065 0.000 0.917 85 K HN 0.172 nan 8.250 nan 0.000 0.478 86 P HA 0.151 nan 4.420 nan 0.000 0.278 86 P C -0.953 176.254 177.300 -0.155 0.000 1.238 86 P CA -0.148 62.831 63.100 -0.201 0.000 0.794 86 P CB 0.845 32.457 31.700 -0.146 0.000 0.955 87 L N 2.164 123.253 121.223 -0.223 0.000 2.370 87 L HA 0.554 4.894 4.340 0.000 0.000 0.266 87 L C -0.357 176.450 176.870 -0.105 0.000 1.002 87 L CA -1.171 53.597 54.840 -0.119 0.000 0.818 87 L CB 2.121 44.129 42.059 -0.085 0.000 1.325 87 L HN 0.218 nan 8.230 nan 0.000 0.418 88 L N 3.693 124.880 121.223 -0.059 0.000 2.349 88 L HA 0.634 4.974 4.340 0.000 0.000 0.278 88 L C -0.988 175.883 176.870 0.001 0.000 0.996 88 L CA 0.023 54.853 54.840 -0.015 0.000 0.825 88 L CB 1.403 43.465 42.059 0.004 0.000 1.243 88 L HN 0.381 nan 8.230 nan 0.000 0.412 89 I N 5.917 126.499 120.570 0.020 0.000 2.433 89 I HA 0.394 4.564 4.170 0.000 0.000 0.292 89 I C -0.714 175.405 176.117 0.003 0.000 1.001 89 I CA -0.667 60.635 61.300 0.004 0.000 1.119 89 I CB 1.771 39.766 38.000 -0.009 0.000 1.289 89 I HN 0.468 nan 8.210 nan 0.000 0.438 90 L N 5.514 126.717 121.223 -0.033 0.000 2.334 90 L HA 0.635 4.975 4.340 0.000 0.000 0.275 90 L C 0.192 176.984 176.870 -0.129 0.000 1.036 90 L CA -0.273 54.500 54.840 -0.111 0.000 0.807 90 L CB 1.725 43.724 42.059 -0.101 0.000 1.231 90 L HN 0.718 nan 8.230 nan 0.000 0.438 91 S N 0.111 115.692 115.700 -0.197 0.000 2.720 91 S HA 0.885 5.355 4.470 0.000 0.000 0.287 91 S C 0.121 174.617 174.600 -0.174 0.000 1.168 91 S CA -0.219 57.894 58.200 -0.145 0.000 0.832 91 S CB 1.480 64.619 63.200 -0.102 0.000 1.166 91 S HN 1.125 nan 8.310 nan 0.000 0.493 92 G N 1.392 110.122 108.800 -0.116 0.000 2.614 92 G HA2 -0.402 3.558 3.960 0.000 0.000 0.303 92 G HA3 -0.402 3.558 3.960 0.000 0.000 0.303 92 G C 0.723 175.553 174.900 -0.118 0.000 1.270 92 G CA 1.257 46.294 45.100 -0.105 0.000 0.988 92 G HN 1.164 nan 8.290 nan 0.000 0.551 93 Q N 0.281 120.008 119.800 -0.121 0.000 2.170 93 Q HA 0.210 4.550 4.340 0.000 0.000 0.203 93 Q C 2.976 178.897 176.000 -0.132 0.000 0.976 93 Q CA 3.122 58.861 55.803 -0.106 0.000 0.858 93 Q CB -0.780 27.906 28.738 -0.087 0.000 0.907 93 Q HN 1.352 nan 8.270 nan 0.000 0.433 94 A N 0.371 123.057 122.820 -0.225 0.000 1.883 94 A HA -0.125 4.195 4.320 0.000 0.000 0.217 94 A C 2.315 179.805 177.584 -0.157 0.000 1.186 94 A CA 2.031 53.916 52.037 -0.252 0.000 0.624 94 A CB -1.293 17.332 19.000 -0.626 0.000 0.822 94 A HN 0.547 nan 8.150 nan 0.000 0.444 95 A N -0.615 122.109 122.820 -0.160 0.000 1.933 95 A HA -0.165 4.155 4.320 0.000 0.000 0.218 95 A C 1.959 179.502 177.584 -0.069 0.000 1.175 95 A CA 1.650 53.627 52.037 -0.100 0.000 0.628 95 A CB -0.510 18.433 19.000 -0.095 0.000 0.814 95 A HN 0.641 nan 8.150 nan 0.000 0.444 96 E N -0.307 119.851 120.200 -0.069 0.000 2.077 96 E HA -0.148 4.202 4.350 0.000 0.000 0.193 96 E C 1.966 178.542 176.600 -0.040 0.000 0.989 96 E CA 1.163 57.534 56.400 -0.049 0.000 0.800 96 E CB -0.243 29.429 29.700 -0.047 0.000 0.746 96 E HN 0.645 nan 8.360 nan 0.000 0.452 97 L N 0.309 121.507 121.223 -0.043 0.000 2.056 97 L HA -0.142 4.198 4.340 0.000 0.000 0.207 97 L C 2.584 179.442 176.870 -0.021 0.000 1.078 97 L CA 0.892 55.715 54.840 -0.028 0.000 0.749 97 L CB -0.439 41.606 42.059 -0.025 0.000 0.901 97 L HN 0.130 nan 8.230 nan 0.000 0.433 98 A N -0.865 121.941 122.820 -0.024 0.000 1.972 98 A HA -0.236 4.084 4.320 0.000 0.000 0.219 98 A C 2.551 180.125 177.584 -0.017 0.000 1.169 98 A CA 2.082 54.109 52.037 -0.016 0.000 0.635 98 A CB -0.600 18.389 19.000 -0.018 0.000 0.810 98 A HN 0.378 nan 8.150 nan 0.000 0.446 99 S N -0.961 114.725 115.700 -0.023 0.000 2.355 99 S HA -0.230 4.240 4.470 0.000 0.000 0.222 99 S C 2.221 176.811 174.600 -0.016 0.000 1.031 99 S CA 1.565 59.752 58.200 -0.020 0.000 0.993 99 S CB -0.387 62.799 63.200 -0.024 0.000 0.859 99 S HN 0.691 nan 8.310 nan 0.000 0.453 100 Q N -0.370 119.420 119.800 -0.016 0.000 2.152 100 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 100 Q C 1.468 177.463 176.000 -0.009 0.000 0.985 100 Q CA 1.472 57.268 55.803 -0.013 0.000 0.863 100 Q CB -0.143 28.587 28.738 -0.013 0.000 0.904 100 Q HN 0.463 nan 8.270 nan 0.000 0.422 101 L N 0.938 122.157 121.223 -0.008 0.000 2.599 101 L HA 0.049 4.389 4.340 0.000 0.000 0.230 101 L C 0.409 177.277 176.870 -0.003 0.000 1.141 101 L CA 1.032 55.869 54.840 -0.004 0.000 0.877 101 L CB -0.215 41.843 42.059 -0.001 0.000 1.009 101 L HN 0.256 nan 8.230 nan 0.000 0.447 102 Q N -1.148 118.649 119.800 -0.006 0.000 2.475 102 Q HA -0.185 4.155 4.340 0.000 0.000 0.280 102 Q C -0.043 175.955 176.000 -0.005 0.000 1.234 102 Q CA 0.031 55.830 55.803 -0.006 0.000 0.873 102 Q CB -2.062 26.674 28.738 -0.003 0.000 1.256 102 Q HN 0.209 nan 8.270 nan 0.000 0.475 103 V N 1.214 121.124 119.914 -0.007 0.000 2.599 103 V HA -0.090 4.030 4.120 0.000 0.000 0.300 103 V C 1.446 177.531 176.094 -0.015 0.000 1.034 103 V CA 1.137 63.432 62.300 -0.008 0.000 1.115 103 V CB 0.949 32.766 31.823 -0.010 0.000 0.934 103 V HN 0.329 nan 8.190 nan 0.000 0.485 104 E N 3.041 123.232 120.200 -0.016 0.000 2.474 104 E HA 0.186 4.536 4.350 0.000 0.000 0.215 104 E C -0.196 176.378 176.600 -0.044 0.000 0.867 104 E CA 0.041 56.428 56.400 -0.022 0.000 1.135 104 E CB 0.800 30.495 29.700 -0.008 0.000 1.147 104 E HN 0.767 nan 8.360 nan 0.000 0.534 105 N N 0.720 119.383 118.700 -0.062 0.000 2.260 105 N HA 0.429 5.169 4.740 0.000 0.000 0.293 105 N C -1.276 174.070 175.510 -0.273 0.000 1.058 105 N CA -0.348 52.604 53.050 -0.164 0.000 0.824 105 N CB 2.519 40.939 38.487 -0.111 0.000 1.551 105 N HN -0.115 nan 8.380 nan 0.000 0.475 106 I N 1.809 122.143 120.570 -0.393 0.000 2.436 106 I HA 0.349 4.519 4.170 0.000 0.000 0.289 106 I C -0.919 174.904 176.117 -0.489 0.000 1.010 106 I CA -0.678 60.435 61.300 -0.310 0.000 1.098 106 I CB 1.296 39.217 38.000 -0.132 0.000 1.266 106 I HN 0.485 nan 8.210 nan 0.000 0.434 107 H N 5.686 124.753 119.070 -0.006 0.000 2.529 107 H HA 0.673 5.229 4.556 0.000 0.000 0.348 107 H C -1.103 174.214 175.328 -0.018 0.000 1.079 107 H CA -0.740 55.302 56.048 -0.011 0.000 1.198 107 H CB 2.261 32.019 29.762 -0.008 0.000 1.521 107 H HN 0.376 nan 8.280 nan 0.000 0.514 108 L N 1.818 123.088 121.223 0.077 0.000 2.410 108 L HA 0.685 5.025 4.340 0.000 0.000 0.270 108 L C -0.883 176.001 176.870 0.024 0.000 0.983 108 L CA -0.214 54.640 54.840 0.023 0.000 0.822 108 L CB 2.177 44.222 42.059 -0.022 0.000 1.285 108 L HN 0.588 nan 8.230 nan 0.000 0.409 109 S N 4.778 120.487 115.700 0.015 0.000 2.536 109 S HA 0.855 5.325 4.470 0.000 0.000 0.287 109 S C -1.002 173.603 174.600 0.009 0.000 1.101 109 S CA -0.551 57.658 58.200 0.016 0.000 0.950 109 S CB 0.971 64.182 63.200 0.018 0.000 1.056 109 S HN 0.585 nan 8.310 nan 0.000 0.481 110 I N 2.333 122.913 120.570 0.016 0.000 2.647 110 I HA 0.595 4.765 4.170 0.000 0.000 0.295 110 I C -0.341 175.792 176.117 0.027 0.000 1.078 110 I CA -0.520 60.791 61.300 0.018 0.000 1.048 110 I CB 2.347 40.355 38.000 0.015 0.000 1.239 110 I HN 0.576 nan 8.210 nan 0.000 0.421 111 S N 3.656 119.376 115.700 0.033 0.000 2.556 111 S HA 0.662 5.132 4.470 0.000 0.000 0.271 111 S C -2.188 172.442 174.600 0.050 0.000 1.135 111 S CA -0.628 57.594 58.200 0.037 0.000 0.858 111 S CB 1.652 64.873 63.200 0.035 0.000 1.114 111 S HN 0.772 nan 8.310 nan 0.000 0.468 112 D N 1.482 121.912 120.400 0.049 0.000 2.602 112 D HA 0.516 5.156 4.640 0.000 0.000 0.236 112 D C -0.689 175.645 176.300 0.056 0.000 1.209 112 D CA -0.529 53.510 54.000 0.064 0.000 0.831 112 D CB 1.414 42.245 40.800 0.052 0.000 1.478 112 D HN 0.434 nan 8.370 nan 0.000 0.438 113 E N -0.011 120.233 120.200 0.074 0.000 2.538 113 E HA 0.261 4.611 4.350 0.000 0.000 0.232 113 E C 1.014 177.607 176.600 -0.011 0.000 0.830 113 E CA -0.823 55.606 56.400 0.049 0.000 0.916 113 E CB 2.111 31.867 29.700 0.094 0.000 1.567 113 E HN 0.488 nan 8.360 nan 0.000 0.389 114 R N -0.072 120.382 120.500 -0.077 0.000 2.096 114 R HA -0.173 4.167 4.340 0.000 0.000 0.240 114 R C 1.673 177.722 176.300 -0.418 0.000 1.139 114 R CA 1.891 57.821 56.100 -0.283 0.000 0.952 114 R CB -0.046 29.998 30.300 -0.428 0.000 0.854 114 R HN 0.414 nan 8.270 nan 0.000 0.436 115 H N -2.880 116.122 119.070 -0.113 0.000 2.885 115 H HA 0.148 4.704 4.556 0.000 0.000 0.260 115 H C -0.317 174.638 175.328 -0.621 0.000 0.985 115 H CA 0.233 56.053 56.048 -0.381 0.000 1.210 115 H CB 0.624 30.069 29.762 -0.528 0.000 1.466 115 H HN 0.103 nan 8.280 nan 0.000 0.493 116 Y N 0.030 120.400 120.300 0.117 0.000 2.499 116 Y HA 0.588 5.138 4.550 0.000 0.000 0.347 116 Y C 0.080 176.017 175.900 0.061 0.000 0.987 116 Y CA -1.010 57.141 58.100 0.085 0.000 1.044 116 Y CB 1.884 40.392 38.460 0.079 0.000 1.245 116 Y HN 0.001 nan 8.280 nan 0.000 0.461 120 T N 0.669 115.217 114.554 -0.010 0.000 2.893 120 T HA 0.668 5.018 4.350 0.000 0.000 0.293 120 T C -1.095 173.599 174.700 -0.011 0.000 1.027 120 T CA -0.452 61.641 62.100 -0.013 0.000 0.988 120 T CB 1.684 70.549 68.868 -0.005 0.000 1.043 120 T HN 1.054 nan 8.240 nan 0.000 0.461 121 V N 3.717 123.622 119.914 -0.015 0.000 2.656 121 V HA 0.598 4.718 4.120 0.000 0.000 0.307 121 V C -0.726 175.381 176.094 0.022 0.000 1.051 121 V CA -0.798 61.501 62.300 -0.001 0.000 0.893 121 V CB 1.864 33.665 31.823 -0.037 0.000 0.999 121 V HN 0.771 nan 8.190 nan 0.000 0.426 122 I N 5.180 125.792 120.570 0.070 0.000 2.465 122 I HA 0.504 4.674 4.170 0.000 0.000 0.291 122 I C -0.817 175.372 176.117 0.121 0.000 1.014 122 I CA -0.572 60.782 61.300 0.090 0.000 1.093 122 I CB 1.936 39.996 38.000 0.100 0.000 1.267 122 I HN 0.318 nan 8.210 nan 0.000 0.431 123 L N 6.260 127.527 121.223 0.074 0.000 2.317 123 L HA 0.566 4.906 4.340 0.000 0.000 0.281 123 L C -0.188 176.723 176.870 0.068 0.000 1.024 123 L CA -0.510 54.363 54.840 0.055 0.000 0.810 123 L CB 1.475 43.551 42.059 0.028 0.000 1.240 123 L HN 0.661 nan 8.230 nan 0.000 0.427 124 E N 2.687 122.928 120.200 0.068 0.000 2.343 124 E HA 0.678 5.028 4.350 0.000 0.000 0.270 124 E C -1.267 175.355 176.600 0.037 0.000 0.895 124 E CA -1.201 55.240 56.400 0.068 0.000 0.767 124 E CB 2.285 32.058 29.700 0.122 0.000 1.248 124 E HN 0.641 nan 8.360 nan 0.000 0.440 125 R N 1.219 121.737 120.500 0.029 0.000 2.856 125 R HA 0.595 4.935 4.340 0.000 0.000 0.258 125 R C -0.053 176.258 176.300 0.019 0.000 1.066 125 R CA -1.022 55.088 56.100 0.017 0.000 1.045 125 R CB 1.476 31.782 30.300 0.010 0.000 1.178 125 R HN 0.416 nan 8.270 nan 0.000 0.499 126 R N 0.000 120.507 120.500 0.012 0.000 2.786 126 R HA 0.000 4.340 4.340 0.000 0.000 0.208 126 R CA 0.000 56.107 56.100 0.012 0.000 0.921 126 R CB 0.000 30.305 30.300 0.008 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535