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_N DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0.000 177.588 177.584 0.007 0.000 1.274 0 A CA 0.000 52.039 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 3.766 123.692 119.914 0.020 0.000 2.992 3 V HA 0.410 4.530 4.120 0.000 0.000 0.250 3 V C 0.917 177.018 176.094 0.011 0.000 1.090 3 V CA 1.325 63.633 62.300 0.013 0.000 1.101 3 V CB 0.622 32.452 31.823 0.013 0.000 0.743 3 V HN 0.889 nan 8.190 nan 0.000 0.468 4 G N -0.319 108.490 108.800 0.015 0.000 2.579 4 G HA2 0.537 4.497 3.960 0.000 0.000 0.292 4 G HA3 0.537 4.497 3.960 0.000 0.000 0.292 4 G C -2.372 172.534 174.900 0.010 0.000 1.484 4 G CA -0.434 44.672 45.100 0.009 0.000 0.813 4 G HN 0.035 nan 8.290 nan 0.000 0.515 5 L N 0.671 121.894 121.223 0.001 0.000 2.436 5 L HA 0.950 5.290 4.340 0.000 0.000 0.268 5 L C -0.024 176.836 176.870 -0.016 0.000 0.974 5 L CA -0.095 54.743 54.840 -0.003 0.000 0.826 5 L CB 2.105 44.162 42.059 -0.004 0.000 1.291 5 L HN 1.215 nan 8.230 nan 0.000 0.406 6 G N 1.262 110.047 108.800 -0.025 0.000 2.667 6 G HA2 0.643 4.603 3.960 0.000 0.000 0.298 6 G HA3 0.643 4.603 3.960 0.000 0.000 0.298 6 G C -1.582 173.292 174.900 -0.043 0.000 1.377 6 G CA -0.418 44.656 45.100 -0.044 0.000 0.964 6 G HN 0.679 nan 8.290 nan 0.000 0.493 7 T N -0.505 114.022 114.554 -0.044 0.000 2.900 7 T HA 0.640 4.990 4.350 0.000 0.000 0.303 7 T C -2.049 172.631 174.700 -0.033 0.000 1.142 7 T CA -0.452 61.628 62.100 -0.033 0.000 1.007 7 T CB 2.301 71.157 68.868 -0.020 0.000 1.156 7 T HN 0.667 nan 8.240 nan 0.000 0.490 8 D N 1.395 121.784 120.400 -0.017 0.000 2.717 8 D HA 0.564 5.204 4.640 0.000 0.000 0.223 8 D C -1.584 174.745 176.300 0.048 0.000 1.240 8 D CA -0.473 53.531 54.000 0.008 0.000 0.801 8 D CB 1.660 42.449 40.800 -0.018 0.000 1.556 8 D HN 0.587 nan 8.370 nan 0.000 0.462 9 I N 1.931 122.549 120.570 0.080 0.000 2.545 9 I HA 0.839 5.009 4.170 0.000 0.000 0.292 9 I C -1.579 174.657 176.117 0.200 0.000 1.040 9 I CA -0.567 60.801 61.300 0.114 0.000 1.068 9 I CB 1.461 39.485 38.000 0.039 0.000 1.251 9 I HN 0.530 nan 8.210 nan 0.000 0.424 10 A N 6.003 128.980 122.820 0.260 0.000 2.393 10 A HA 0.465 4.785 4.320 0.000 0.000 0.306 10 A C -0.951 176.796 177.584 0.272 0.000 1.050 10 A CA -0.600 51.601 52.037 0.274 0.000 0.724 10 A CB 1.376 20.566 19.000 0.317 0.000 1.248 10 A HN 0.771 nan 8.150 nan 0.000 0.424 11 E N 2.539 122.861 120.200 0.203 0.000 2.180 11 E HA 0.296 4.646 4.350 0.000 0.000 0.283 11 E C 0.293 176.876 176.600 -0.028 0.000 1.061 11 E CA -0.346 56.091 56.400 0.061 0.000 0.861 11 E CB 0.416 30.154 29.700 0.064 0.000 1.056 11 E HN 0.614 nan 8.360 nan 0.000 0.407 12 I N 4.001 124.525 120.570 -0.076 0.000 2.226 12 I HA -0.253 3.917 4.170 0.000 0.000 0.245 12 I C 2.304 178.396 176.117 -0.041 0.000 1.100 12 I CA 1.095 62.374 61.300 -0.036 0.000 1.374 12 I CB -0.198 37.777 38.000 -0.041 0.000 1.057 12 I HN 0.695 nan 8.210 nan 0.000 0.413 13 E N 1.189 121.355 120.200 -0.056 0.000 2.160 13 E HA -0.238 4.112 4.350 0.000 0.000 0.195 13 E C 2.356 178.920 176.600 -0.060 0.000 0.991 13 E CA 1.062 57.437 56.400 -0.042 0.000 0.810 13 E CB 0.088 29.774 29.700 -0.024 0.000 0.742 13 E HN 0.347 nan 8.360 nan 0.000 0.466 14 R N -0.090 120.368 120.500 -0.071 0.000 2.092 14 R HA -0.093 4.247 4.340 0.000 0.000 0.231 14 R C 2.394 178.599 176.300 -0.158 0.000 1.119 14 R CA 1.227 57.264 56.100 -0.104 0.000 0.970 14 R CB -0.182 30.063 30.300 -0.092 0.000 0.864 14 R HN 0.171 nan 8.270 nan 0.000 0.440 15 V N 1.284 121.130 119.914 -0.114 0.000 2.358 15 V HA -0.214 3.906 4.120 0.000 0.000 0.246 15 V C 2.018 178.075 176.094 -0.062 0.000 1.047 15 V CA 1.736 63.987 62.300 -0.080 0.000 1.035 15 V CB -0.424 31.417 31.823 0.030 0.000 0.658 15 V HN 0.349 nan 8.190 nan 0.000 0.452 16 E N 0.102 120.284 120.200 -0.031 0.000 2.085 16 E HA -0.258 4.092 4.350 0.000 0.000 0.194 16 E C 2.297 178.861 176.600 -0.060 0.000 0.994 16 E CA 1.354 57.745 56.400 -0.015 0.000 0.801 16 E CB -0.179 29.515 29.700 -0.009 0.000 0.743 16 E HN 0.561 nan 8.360 nan 0.000 0.453 17 K N 0.446 120.788 120.400 -0.098 0.000 2.057 17 K HA -0.109 4.211 4.320 0.000 0.000 0.207 17 K C 2.186 178.679 176.600 -0.179 0.000 1.049 17 K CA 1.058 57.277 56.287 -0.114 0.000 0.931 17 K CB -0.125 32.311 32.500 -0.107 0.000 0.714 17 K HN 0.056 nan 8.250 nan 0.000 0.440 18 A N 1.287 123.916 122.820 -0.319 0.000 1.902 18 A HA -0.141 4.179 4.320 0.000 0.000 0.217 18 A C 2.096 179.459 177.584 -0.369 0.000 1.181 18 A CA 1.285 52.990 52.037 -0.554 0.000 0.623 18 A CB -0.612 17.604 19.000 -1.307 0.000 0.818 18 A HN 0.163 nan 8.150 nan 0.000 0.443 19 L N -0.858 120.262 121.223 -0.172 0.000 2.093 19 L HA -0.167 4.173 4.340 0.000 0.000 0.208 19 L C 3.038 179.921 176.870 0.023 0.000 1.085 19 L CA 0.954 55.824 54.840 0.051 0.000 0.755 19 L CB -0.471 41.687 42.059 0.165 0.000 0.904 19 L HN 0.429 nan 8.230 nan 0.000 0.435 20 A N -0.086 122.722 122.820 -0.020 0.000 2.019 20 A HA -0.169 4.152 4.320 0.000 0.000 0.219 20 A C 2.377 179.948 177.584 -0.022 0.000 1.164 20 A CA 1.397 53.424 52.037 -0.016 0.000 0.644 20 A CB -0.322 18.661 19.000 -0.027 0.000 0.805 20 A HN 0.367 nan 8.150 nan 0.000 0.449 21 R N -1.664 118.806 120.500 -0.049 0.000 2.123 21 R HA 0.153 4.493 4.340 0.000 0.000 0.209 21 R C 1.382 177.672 176.300 -0.016 0.000 1.078 21 R CA 1.261 57.336 56.100 -0.042 0.000 1.028 21 R CB -0.000 30.256 30.300 -0.072 0.000 0.939 21 R HN 0.396 nan 8.270 nan 0.000 0.463 22 S N -0.652 115.042 115.700 -0.011 0.000 2.632 22 S HA 0.222 4.692 4.470 0.000 0.000 0.237 22 S C 0.769 175.435 174.600 0.110 0.000 1.037 22 S CA 0.232 58.460 58.200 0.046 0.000 1.009 22 S CB 1.296 64.529 63.200 0.056 0.000 0.974 22 S HN 0.601 nan 8.310 nan 0.000 0.544 23 G N 2.766 111.640 108.800 0.122 0.000 2.672 23 G HA2 -0.464 3.496 3.960 0.000 0.000 0.324 23 G HA3 -0.464 3.496 3.960 0.000 0.000 0.324 23 G C 0.784 175.817 174.900 0.222 0.000 1.286 23 G CA 1.189 46.393 45.100 0.173 0.000 1.004 23 G HN 0.462 nan 8.290 nan 0.000 0.548 24 E N 0.757 121.072 120.200 0.192 0.000 2.160 24 E HA -0.124 4.226 4.350 0.000 0.000 0.195 24 E C 2.377 179.054 176.600 0.128 0.000 0.991 24 E CA 1.973 58.488 56.400 0.192 0.000 0.810 24 E CB -0.292 29.515 29.700 0.178 0.000 0.742 24 E HN 0.475 nan 8.360 nan 0.000 0.466 25 N N -0.286 118.490 118.700 0.126 0.000 2.104 25 N HA -0.182 4.558 4.740 0.000 0.000 0.190 25 N C 1.615 177.198 175.510 0.122 0.000 1.024 25 N CA 1.281 54.397 53.050 0.110 0.000 0.853 25 N CB -0.514 38.038 38.487 0.107 0.000 1.008 25 N HN 0.256 nan 8.380 nan 0.000 0.424 26 F N 1.746 121.696 119.950 0.001 0.000 2.113 26 F HA 0.026 4.553 4.527 0.000 0.000 0.297 26 F C 2.288 178.038 175.800 -0.083 0.000 1.103 26 F CA 1.196 59.175 58.000 -0.035 0.000 1.248 26 F CB -0.592 38.386 39.000 -0.036 0.000 0.999 26 F HN 0.016 nan 8.300 nan 0.000 0.475 27 A N 0.666 123.386 122.820 -0.168 0.000 1.908 27 A HA -0.209 4.111 4.320 0.000 0.000 0.218 27 A C 2.311 179.672 177.584 -0.373 0.000 1.181 27 A CA 1.805 53.576 52.037 -0.442 0.000 0.627 27 A CB -0.766 17.930 19.000 -0.507 0.000 0.818 27 A HN 0.475 nan 8.150 nan 0.000 0.445 28 R N -1.025 119.377 120.500 -0.163 0.000 2.235 28 R HA 0.029 4.369 4.340 0.000 0.000 0.213 28 R C 2.138 178.471 176.300 0.055 0.000 1.059 28 R CA 0.778 56.852 56.100 -0.043 0.000 0.997 28 R CB -0.151 30.167 30.300 0.031 0.000 0.884 28 R HN 0.479 nan 8.270 nan 0.000 0.462 29 R N -0.087 120.349 120.500 -0.107 0.000 2.189 29 R HA 0.023 4.363 4.340 0.000 0.000 0.218 29 R C 1.629 177.799 176.300 -0.217 0.000 1.074 29 R CA 0.987 57.007 56.100 -0.133 0.000 0.991 29 R CB 0.135 30.336 30.300 -0.164 0.000 0.883 29 R HN 0.221 nan 8.270 nan 0.000 0.457 30 I N -0.408 119.964 120.570 -0.331 0.000 3.445 30 I HA 0.040 4.210 4.170 0.000 0.000 0.288 30 I C 0.350 176.437 176.117 -0.049 0.000 1.198 30 I CA 0.102 61.131 61.300 -0.451 0.000 1.417 30 I CB 0.468 38.057 38.000 -0.684 0.000 1.205 30 I HN -0.075 nan 8.210 nan 0.000 0.448 31 L N 1.258 122.438 121.223 -0.072 0.000 2.325 31 L HA 0.323 4.663 4.340 0.000 0.000 0.279 31 L C 0.573 177.376 176.870 -0.113 0.000 1.054 31 L CA -0.618 54.188 54.840 -0.056 0.000 0.804 31 L CB 1.443 43.386 42.059 -0.193 0.000 1.200 31 L HN 0.181 nan 8.230 nan 0.000 0.436 32 T N -2.908 111.555 114.554 -0.152 0.000 2.813 32 T HA 0.057 4.407 4.350 0.000 0.000 0.297 32 T C 0.738 175.302 174.700 -0.226 0.000 1.036 32 T CA -0.677 61.216 62.100 -0.345 0.000 1.044 32 T CB 0.932 69.695 68.868 -0.176 0.000 0.993 32 T HN 0.513 nan 8.240 nan 0.000 0.535 33 D N 0.649 120.919 120.400 -0.216 0.000 2.149 33 D HA -0.123 4.517 4.640 0.000 0.000 0.198 33 D C 2.416 178.679 176.300 -0.063 0.000 0.990 33 D CA 1.869 55.803 54.000 -0.111 0.000 0.839 33 D CB -0.525 40.229 40.800 -0.077 0.000 0.948 33 D HN 0.747 nan 8.370 nan 0.000 0.460 34 S N 0.264 115.933 115.700 -0.053 0.000 2.402 34 S HA -0.112 4.359 4.470 0.000 0.000 0.229 34 S C 1.779 176.385 174.600 0.010 0.000 1.021 34 S CA 0.727 58.919 58.200 -0.013 0.000 0.974 34 S CB -0.260 62.937 63.200 -0.005 0.000 0.800 34 S HN 0.255 nan 8.310 nan 0.000 0.484 35 E N 1.051 121.254 120.200 0.007 0.000 2.208 35 E HA 0.100 4.450 4.350 0.000 0.000 0.193 35 E C 1.902 178.525 176.600 0.038 0.000 0.988 35 E CA 0.655 57.096 56.400 0.069 0.000 0.828 35 E CB -0.322 29.428 29.700 0.083 0.000 0.763 35 E HN 0.504 nan 8.360 nan 0.000 0.478 36 L N 1.106 122.285 121.223 -0.073 0.000 2.131 36 L HA -0.215 4.125 4.340 0.000 0.000 0.210 36 L C 2.172 178.886 176.870 -0.260 0.000 1.092 36 L CA 1.167 55.868 54.840 -0.231 0.000 0.759 36 L CB -0.313 41.589 42.059 -0.261 0.000 0.903 36 L HN 0.161 nan 8.230 nan 0.000 0.435 37 E N -0.183 119.980 120.200 -0.062 0.000 2.058 37 E HA -0.292 4.058 4.350 0.000 0.000 0.194 37 E C 2.188 178.785 176.600 -0.004 0.000 0.997 37 E CA 1.497 57.906 56.400 0.015 0.000 0.801 37 E CB -0.153 29.572 29.700 0.042 0.000 0.746 37 E HN 0.611 nan 8.360 nan 0.000 0.450 38 Q N -0.074 119.738 119.800 0.020 0.000 2.123 38 Q HA -0.134 4.206 4.340 0.000 0.000 0.199 38 Q C 2.015 177.838 176.000 -0.295 0.000 0.966 38 Q CA 1.094 56.907 55.803 0.018 0.000 0.845 38 Q CB -0.238 28.650 28.738 0.250 0.000 0.907 38 Q HN 0.245 nan 8.270 nan 0.000 0.439 39 F N 1.116 120.674 119.950 -0.653 0.000 2.095 39 F HA -0.229 4.298 4.527 0.000 0.000 0.298 39 F C 1.808 177.292 175.800 -0.527 0.000 1.104 39 F CA 1.878 59.217 58.000 -1.101 0.000 1.232 39 F CB -0.305 38.284 39.000 -0.684 0.000 0.987 39 F HN 0.107 nan 8.300 nan 0.000 0.475 40 H N -0.832 118.036 119.070 -0.336 0.000 2.456 40 H HA 0.007 4.563 4.556 0.000 0.000 0.296 40 H C 2.193 177.332 175.328 -0.314 0.000 1.079 40 H CA 0.514 56.358 56.048 -0.341 0.000 1.322 40 H CB -0.115 29.584 29.762 -0.105 0.000 1.388 40 H HN 0.385 nan 8.280 nan 0.000 0.538 41 A N 0.469 123.203 122.820 -0.144 0.000 2.119 41 A HA -0.008 4.312 4.320 0.000 0.000 0.216 41 A C 1.373 178.858 177.584 -0.165 0.000 1.152 41 A CA 0.119 52.086 52.037 -0.117 0.000 0.708 41 A CB 0.042 19.007 19.000 -0.058 0.000 0.805 41 A HN 0.234 nan 8.150 nan 0.000 0.460 42 S N -0.265 115.259 115.700 -0.294 0.000 2.564 42 S HA 0.235 4.705 4.470 0.000 0.000 0.278 42 S C 0.686 175.169 174.600 -0.196 0.000 1.333 42 S CA -0.288 57.772 58.200 -0.233 0.000 1.048 42 S CB 0.487 63.483 63.200 -0.341 0.000 0.900 42 S HN 0.429 nan 8.310 nan 0.000 0.505 43 K N 2.482 122.821 120.400 -0.102 0.000 2.397 43 K HA 0.178 4.498 4.320 0.000 0.000 0.202 43 K C -0.052 176.516 176.600 -0.054 0.000 1.022 43 K CA 0.115 56.352 56.287 -0.083 0.000 1.141 43 K CB 0.395 32.863 32.500 -0.053 0.000 0.857 43 K HN 0.588 nan 8.250 nan 0.000 0.514 44 Q N 0.729 120.509 119.800 -0.032 0.000 2.928 44 Q HA 0.158 4.498 4.340 0.000 0.000 0.353 44 Q C 0.137 176.174 176.000 0.062 0.000 0.870 44 Q CA -0.112 55.702 55.803 0.018 0.000 0.963 44 Q CB 1.188 29.956 28.738 0.049 0.000 1.419 44 Q HN 0.187 nan 8.270 nan 0.000 0.396 45 Q N -0.149 119.639 119.800 -0.020 0.000 2.119 45 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 45 Q C 1.920 178.102 176.000 0.303 0.000 0.972 45 Q CA 1.463 57.261 55.803 -0.008 0.000 0.847 45 Q CB 0.126 28.644 28.738 -0.367 0.000 0.903 45 Q HN 0.667 nan 8.270 nan 0.000 0.433 46 G N 1.109 110.029 108.800 0.200 0.000 2.421 46 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 46 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 46 G C 1.381 176.400 174.900 0.199 0.000 1.171 46 G CA 0.853 46.073 45.100 0.199 0.000 0.775 46 G HN 0.209 nan 8.290 nan 0.000 0.543 47 R N -0.633 119.966 120.500 0.166 0.000 2.073 47 R HA -0.043 4.297 4.340 0.000 0.000 0.234 47 R C 2.274 178.701 176.300 0.212 0.000 1.134 47 R CA 1.502 57.689 56.100 0.145 0.000 0.952 47 R CB -0.525 29.836 30.300 0.102 0.000 0.850 47 R HN 0.360 nan 8.270 nan 0.000 0.433 48 F N 0.608 120.634 119.950 0.127 0.000 2.095 48 F HA -0.254 4.273 4.527 0.000 0.000 0.298 48 F C 1.903 177.814 175.800 0.185 0.000 1.104 48 F CA 1.475 59.573 58.000 0.164 0.000 1.232 48 F CB -0.257 38.868 39.000 0.208 0.000 0.987 48 F HN 0.129 nan 8.300 nan 0.000 0.475 49 L N 0.650 122.213 121.223 0.566 0.000 2.093 49 L HA 0.010 4.350 4.340 0.000 0.000 0.208 49 L C 2.466 179.456 176.870 0.199 0.000 1.085 49 L CA 1.867 56.914 54.840 0.344 0.000 0.755 49 L CB -1.348 40.879 42.059 0.279 0.000 0.904 49 L HN 0.184 nan 8.230 nan 0.000 0.435 50 A N -0.568 122.364 122.820 0.187 0.000 1.908 50 A HA -0.259 4.061 4.320 0.000 0.000 0.218 50 A C 2.365 180.052 177.584 0.172 0.000 1.181 50 A CA 2.073 54.206 52.037 0.159 0.000 0.627 50 A CB -0.510 18.560 19.000 0.117 0.000 0.818 50 A HN 0.486 nan 8.150 nan 0.000 0.445 51 K N -1.032 119.428 120.400 0.100 0.000 2.057 51 K HA -0.099 4.221 4.320 0.000 0.000 0.207 51 K C 2.311 178.923 176.600 0.021 0.000 1.049 51 K CA 1.131 57.445 56.287 0.044 0.000 0.931 51 K CB -0.150 32.335 32.500 -0.024 0.000 0.714 51 K HN 0.239 nan 8.250 nan 0.000 0.440 52 R N 0.234 120.730 120.500 -0.007 0.000 2.075 52 R HA -0.101 4.239 4.340 0.000 0.000 0.232 52 R C 2.144 178.473 176.300 0.049 0.000 1.126 52 R CA 1.095 57.188 56.100 -0.013 0.000 0.963 52 R CB -0.833 29.456 30.300 -0.018 0.000 0.858 52 R HN 0.234 nan 8.270 nan 0.000 0.435 53 F N 1.606 121.526 119.950 -0.049 0.000 2.095 53 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 53 F C 2.293 178.114 175.800 0.035 0.000 1.104 53 F CA 1.697 59.677 58.000 -0.034 0.000 1.232 53 F CB -0.353 38.624 39.000 -0.038 0.000 0.987 53 F HN 0.056 nan 8.300 nan 0.000 0.475 54 A N 0.281 123.197 122.820 0.160 0.000 1.902 54 A HA -0.067 4.253 4.320 0.000 0.000 0.217 54 A C 2.390 179.928 177.584 -0.076 0.000 1.181 54 A CA 1.797 53.865 52.037 0.052 0.000 0.623 54 A CB -1.581 17.490 19.000 0.119 0.000 0.818 54 A HN 0.522 nan 8.150 nan 0.000 0.443 55 A N -0.122 122.658 122.820 -0.066 0.000 1.902 55 A HA -0.163 4.157 4.320 0.000 0.000 0.217 55 A C 2.123 179.577 177.584 -0.217 0.000 1.181 55 A CA 1.806 53.778 52.037 -0.108 0.000 0.623 55 A CB -0.405 18.548 19.000 -0.079 0.000 0.818 55 A HN 0.554 nan 8.150 nan 0.000 0.443 56 K N -0.538 119.721 120.400 -0.236 0.000 2.103 56 K HA -0.078 4.242 4.320 0.000 0.000 0.204 56 K C 1.927 178.180 176.600 -0.579 0.000 1.052 56 K CA 1.127 57.150 56.287 -0.440 0.000 0.945 56 K CB -0.123 32.316 32.500 -0.102 0.000 0.722 56 K HN 0.411 nan 8.250 nan 0.000 0.443 57 E N 0.928 120.877 120.200 -0.419 0.000 2.077 57 E HA -0.175 4.175 4.350 0.000 0.000 0.193 57 E C 2.108 178.518 176.600 -0.317 0.000 0.989 57 E CA 1.234 57.394 56.400 -0.401 0.000 0.800 57 E CB -0.163 29.304 29.700 -0.388 0.000 0.746 57 E HN 0.298 nan 8.360 nan 0.000 0.452 58 A N 1.561 124.230 122.820 -0.252 0.000 1.902 58 A HA -0.099 4.221 4.320 0.000 0.000 0.217 58 A C 2.442 179.896 177.584 -0.216 0.000 1.181 58 A CA 2.077 54.007 52.037 -0.179 0.000 0.623 58 A CB -0.589 18.341 19.000 -0.117 0.000 0.818 58 A HN 0.274 nan 8.150 nan 0.000 0.443 59 A N 0.337 122.956 122.820 -0.335 0.000 1.902 59 A HA -0.115 4.205 4.320 0.000 0.000 0.217 59 A C 2.527 179.923 177.584 -0.313 0.000 1.181 59 A CA 2.449 54.282 52.037 -0.340 0.000 0.623 59 A CB -0.993 17.691 19.000 -0.526 0.000 0.818 59 A HN 1.043 nan 8.150 nan 0.000 0.443 60 S N -0.204 115.186 115.700 -0.518 0.000 2.402 60 S HA -0.135 4.335 4.470 0.000 0.000 0.229 60 S C 1.811 176.349 174.600 -0.104 0.000 1.021 60 S CA 1.388 59.460 58.200 -0.213 0.000 0.974 60 S CB -0.319 62.708 63.200 -0.289 0.000 0.800 60 S HN 0.609 nan 8.310 nan 0.000 0.484 61 K N 1.470 121.788 120.400 -0.137 0.000 2.103 61 K HA 0.179 4.499 4.320 0.000 0.000 0.204 61 K C 2.525 179.097 176.600 -0.048 0.000 1.052 61 K CA 0.989 57.228 56.287 -0.081 0.000 0.945 61 K CB -0.483 31.968 32.500 -0.082 0.000 0.722 61 K HN 0.488 nan 8.250 nan 0.000 0.443 62 A N 1.239 124.029 122.820 -0.049 0.000 1.972 62 A HA -0.144 4.176 4.320 0.000 0.000 0.219 62 A C 2.022 179.608 177.584 0.004 0.000 1.169 62 A CA 1.116 53.142 52.037 -0.018 0.000 0.635 62 A CB -0.366 18.626 19.000 -0.013 0.000 0.810 62 A HN 0.195 nan 8.150 nan 0.000 0.446 63 L N -1.328 119.907 121.223 0.021 0.000 2.291 63 L HA 0.186 4.526 4.340 0.000 0.000 0.214 63 L C 1.662 178.540 176.870 0.014 0.000 1.120 63 L CA 1.742 56.605 54.840 0.038 0.000 0.799 63 L CB -0.164 41.950 42.059 0.092 0.000 0.925 63 L HN 0.708 nan 8.230 nan 0.000 0.446 64 G N -2.313 106.487 108.800 -0.000 0.000 2.159 64 G HA2 -0.309 3.651 3.960 0.000 0.000 0.227 64 G HA3 -0.309 3.651 3.960 0.000 0.000 0.227 64 G C 0.877 175.769 174.900 -0.012 0.000 0.986 64 G CA 0.773 45.868 45.100 -0.008 0.000 0.651 64 G HN 0.439 nan 8.290 nan 0.000 0.523 65 T N -2.319 112.227 114.554 -0.012 0.000 2.978 65 T HA 0.538 4.888 4.350 0.000 0.000 0.248 65 T C 2.081 176.758 174.700 -0.038 0.000 1.018 65 T CA 1.467 63.556 62.100 -0.020 0.000 1.026 65 T CB 0.869 69.730 68.868 -0.011 0.000 1.032 65 T HN 2.281 nan 8.240 nan 0.000 0.485 66 G N 2.195 110.962 108.800 -0.055 0.000 2.750 66 G HA2 -0.128 3.832 3.960 0.000 0.000 0.228 66 G HA3 -0.128 3.832 3.960 0.000 0.000 0.228 66 G C -0.365 174.459 174.900 -0.127 0.000 1.367 66 G CA -0.363 44.678 45.100 -0.099 0.000 0.871 66 G HN 0.482 nan 8.290 nan 0.000 0.560 67 I N 2.275 122.720 120.570 -0.208 0.000 2.227 67 I HA 0.546 4.716 4.170 0.000 0.000 0.297 67 I C 1.073 177.092 176.117 -0.164 0.000 1.173 67 I CA 1.095 62.222 61.300 -0.288 0.000 1.356 67 I CB -1.230 36.410 38.000 -0.601 0.000 1.485 67 I HN 1.344 nan 8.210 nan 0.000 0.604 68 A N 4.782 127.541 122.820 -0.103 0.000 2.540 68 A HA 0.555 4.875 4.320 0.000 0.000 0.291 68 A C -0.227 177.328 177.584 -0.048 0.000 1.083 68 A CA -0.458 51.541 52.037 -0.063 0.000 0.650 68 A CB 0.971 19.943 19.000 -0.047 0.000 1.292 68 A HN 0.343 nan 8.150 nan 0.000 0.435 69 Q N -1.029 118.750 119.800 -0.035 0.000 2.457 69 Q HA -0.237 4.103 4.340 0.000 0.000 0.283 69 Q C 1.097 177.076 176.000 -0.036 0.000 1.234 69 Q CA 2.332 58.118 55.803 -0.030 0.000 0.877 69 Q CB -2.366 26.356 28.738 -0.026 0.000 1.250 69 Q HN 2.828 nan 8.270 nan 0.000 0.481 70 G N -2.125 106.650 108.800 -0.041 0.000 2.184 70 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 70 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 70 G C 0.191 175.054 174.900 -0.062 0.000 0.975 70 G CA 0.164 45.237 45.100 -0.046 0.000 0.642 70 G HN 0.456 nan 8.290 nan 0.000 0.536 71 V N 2.779 122.655 119.914 -0.063 0.000 2.372 71 V HA 0.546 4.666 4.120 0.000 0.000 0.261 71 V C 1.060 177.111 176.094 -0.073 0.000 1.055 71 V CA 0.476 62.734 62.300 -0.070 0.000 0.930 71 V CB 0.571 32.383 31.823 -0.019 0.000 1.031 71 V HN 0.701 nan 8.190 nan 0.000 0.479 72 T N 1.091 115.590 114.554 -0.090 0.000 2.948 72 T HA 0.491 4.841 4.350 0.000 0.000 0.285 72 T C 0.857 175.558 174.700 0.001 0.000 1.019 72 T CA -0.490 61.550 62.100 -0.100 0.000 1.013 72 T CB 1.066 69.886 68.868 -0.080 0.000 1.117 72 T HN 0.148 nan 8.240 nan 0.000 0.533 73 F N 0.236 120.216 119.950 0.051 0.000 2.202 73 F HA -0.008 4.519 4.527 0.000 0.000 0.301 73 F C 2.509 178.456 175.800 0.244 0.000 1.082 73 F CA 1.550 59.636 58.000 0.143 0.000 1.313 73 F CB -0.854 38.149 39.000 0.005 0.000 1.024 73 F HN 0.765 nan 8.300 nan 0.000 0.495 74 H N -1.423 117.773 119.070 0.211 0.000 2.559 74 H HA -0.072 4.484 4.556 0.000 0.000 0.273 74 H C 0.881 176.200 175.328 -0.015 0.000 1.000 74 H CA 0.311 56.414 56.048 0.091 0.000 1.195 74 H CB -0.033 29.757 29.762 0.048 0.000 1.368 74 H HN 0.145 nan 8.280 nan 0.000 0.592 75 D N 0.135 120.521 120.400 -0.024 0.000 2.349 75 D HA 0.001 4.641 4.640 0.000 0.000 0.224 75 D C -0.530 175.421 176.300 -0.582 0.000 1.029 75 D CA 0.581 54.370 54.000 -0.352 0.000 0.879 75 D CB 0.062 40.512 40.800 -0.583 0.000 0.906 75 D HN 0.201 nan 8.370 nan 0.000 0.528 76 F N -0.151 119.822 119.950 0.039 0.000 2.507 76 F HA 0.370 4.897 4.527 0.000 0.000 0.325 76 F C 0.394 176.208 175.800 0.023 0.000 1.116 76 F CA -0.761 57.248 58.000 0.016 0.000 0.930 76 F CB 2.014 41.020 39.000 0.010 0.000 1.146 76 F HN -0.483 nan 8.300 nan 0.000 0.447 77 T N 4.806 119.449 114.554 0.147 0.000 2.812 77 T HA 0.546 4.896 4.350 0.000 0.000 0.282 77 T C -0.533 174.194 174.700 0.045 0.000 0.990 77 T CA -0.496 61.652 62.100 0.080 0.000 0.960 77 T CB 1.142 70.029 68.868 0.032 0.000 0.948 77 T HN 0.171 nan 8.240 nan 0.000 0.438 78 I N 3.987 124.567 120.570 0.018 0.000 2.336 78 I HA 0.479 4.649 4.170 0.000 0.000 0.292 78 I C 0.863 176.919 176.117 -0.103 0.000 0.991 78 I CA -0.414 60.843 61.300 -0.072 0.000 1.227 78 I CB 0.929 38.869 38.000 -0.101 0.000 1.366 78 I HN 0.775 nan 8.210 nan 0.000 0.466 79 S N 5.856 121.441 115.700 -0.192 0.000 2.874 79 S HA 0.770 5.240 4.470 0.000 0.000 0.318 79 S C -0.872 173.466 174.600 -0.436 0.000 1.109 79 S CA -0.719 57.392 58.200 -0.147 0.000 0.878 79 S CB 2.315 65.501 63.200 -0.023 0.000 1.307 79 S HN 0.628 nan 8.310 nan 0.000 0.592 80 H N -0.023 119.058 119.070 0.019 0.000 2.930 80 H HA 0.545 5.101 4.556 0.000 0.000 0.371 80 H C -1.164 174.175 175.328 0.017 0.000 1.169 80 H CA -0.586 55.471 56.048 0.015 0.000 1.157 80 H CB 1.240 31.012 29.762 0.017 0.000 1.789 80 H HN 0.815 nan 8.280 nan 0.000 0.547 81 D N 0.337 120.813 120.400 0.126 0.000 2.447 81 D HA 0.104 4.744 4.640 0.000 0.000 0.265 81 D C 0.648 176.998 176.300 0.083 0.000 1.250 81 D CA -0.651 53.397 54.000 0.081 0.000 1.046 81 D CB 0.852 41.683 40.800 0.052 0.000 1.095 81 D HN 0.463 nan 8.370 nan 0.000 0.555 82 K N -1.084 119.348 120.400 0.054 0.000 2.362 82 K HA 0.060 4.380 4.320 0.000 0.000 0.200 82 K C 1.566 178.189 176.600 0.037 0.000 1.046 82 K CA 0.676 56.989 56.287 0.042 0.000 0.952 82 K CB -0.174 32.345 32.500 0.031 0.000 0.753 82 K HN 0.356 nan 8.250 nan 0.000 0.466 83 L N -0.909 120.340 121.223 0.043 0.000 2.585 83 L HA 0.150 4.490 4.340 0.000 0.000 0.226 83 L C 1.132 178.026 176.870 0.041 0.000 1.113 83 L CA 0.348 55.209 54.840 0.035 0.000 0.876 83 L CB 0.288 42.367 42.059 0.033 0.000 1.072 83 L HN 0.411 nan 8.230 nan 0.000 0.468 84 G N 0.691 109.529 108.800 0.063 0.000 2.179 84 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 84 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 84 G C 0.313 175.310 174.900 0.163 0.000 0.990 84 G CA -0.140 45.004 45.100 0.073 0.000 0.646 84 G HN 0.300 nan 8.290 nan 0.000 0.517 85 K N 2.047 122.525 120.400 0.129 0.000 2.412 85 K HA 0.379 4.699 4.320 0.000 0.000 0.281 85 K C -1.987 174.678 176.600 0.109 0.000 1.027 85 K CA -1.243 55.111 56.287 0.110 0.000 0.989 85 K CB 0.916 33.455 32.500 0.065 0.000 0.935 85 K HN 0.152 nan 8.250 nan 0.000 0.475 86 P HA 0.155 nan 4.420 nan 0.000 0.278 86 P C -1.025 176.186 177.300 -0.147 0.000 1.238 86 P CA -0.166 62.819 63.100 -0.192 0.000 0.794 86 P CB 0.847 32.466 31.700 -0.135 0.000 0.955 87 L N 2.437 123.534 121.223 -0.211 0.000 2.381 87 L HA 0.550 4.890 4.340 0.000 0.000 0.268 87 L C -0.290 176.516 176.870 -0.107 0.000 0.997 87 L CA -1.194 53.577 54.840 -0.115 0.000 0.818 87 L CB 2.062 44.070 42.059 -0.084 0.000 1.310 87 L HN 0.220 nan 8.230 nan 0.000 0.416 88 L N 3.739 124.925 121.223 -0.062 0.000 2.333 88 L HA 0.648 4.988 4.340 0.000 0.000 0.280 88 L C -0.953 175.915 176.870 -0.004 0.000 1.004 88 L CA -0.022 54.807 54.840 -0.018 0.000 0.820 88 L CB 1.403 43.465 42.059 0.006 0.000 1.247 88 L HN 0.398 nan 8.230 nan 0.000 0.416 89 I N 5.949 126.528 120.570 0.015 0.000 2.436 89 I HA 0.371 4.541 4.170 0.000 0.000 0.289 89 I C -0.734 175.380 176.117 -0.006 0.000 1.010 89 I CA -0.661 60.637 61.300 -0.003 0.000 1.098 89 I CB 1.862 39.853 38.000 -0.015 0.000 1.266 89 I HN 0.487 nan 8.210 nan 0.000 0.434 90 L N 5.478 126.675 121.223 -0.044 0.000 2.343 90 L HA 0.617 4.957 4.340 0.000 0.000 0.275 90 L C 0.272 177.060 176.870 -0.136 0.000 1.056 90 L CA -0.221 54.541 54.840 -0.130 0.000 0.804 90 L CB 1.671 43.654 42.059 -0.128 0.000 1.203 90 L HN 0.718 nan 8.230 nan 0.000 0.440 91 S N 0.027 115.609 115.700 -0.197 0.000 2.705 91 S HA 0.879 5.349 4.470 0.000 0.000 0.280 91 S C 0.068 174.567 174.600 -0.168 0.000 1.174 91 S CA -0.218 57.898 58.200 -0.140 0.000 0.823 91 S CB 1.404 64.546 63.200 -0.096 0.000 1.162 91 S HN 1.144 nan 8.310 nan 0.000 0.487 92 G N 1.365 110.098 108.800 -0.112 0.000 2.582 92 G HA2 -0.390 3.570 3.960 0.000 0.000 0.288 92 G HA3 -0.390 3.570 3.960 0.000 0.000 0.288 92 G C 0.692 175.521 174.900 -0.118 0.000 1.247 92 G CA 1.248 46.286 45.100 -0.102 0.000 0.972 92 G HN 1.194 nan 8.290 nan 0.000 0.557 93 Q N 0.255 119.982 119.800 -0.122 0.000 2.167 93 Q HA 0.267 4.607 4.340 0.000 0.000 0.202 93 Q C 2.961 178.878 176.000 -0.139 0.000 0.970 93 Q CA 2.989 58.726 55.803 -0.109 0.000 0.855 93 Q CB -0.730 27.955 28.738 -0.088 0.000 0.911 93 Q HN 1.367 nan 8.270 nan 0.000 0.438 94 A N 0.325 123.003 122.820 -0.236 0.000 1.908 94 A HA -0.102 4.218 4.320 0.000 0.000 0.218 94 A C 2.288 179.765 177.584 -0.178 0.000 1.181 94 A CA 1.893 53.765 52.037 -0.276 0.000 0.627 94 A CB -1.173 17.412 19.000 -0.691 0.000 0.818 94 A HN 0.537 nan 8.150 nan 0.000 0.445 95 A N -0.496 122.218 122.820 -0.176 0.000 1.930 95 A HA -0.078 4.242 4.320 0.000 0.000 0.217 95 A C 1.964 179.502 177.584 -0.077 0.000 1.175 95 A CA 2.033 54.002 52.037 -0.113 0.000 0.627 95 A CB -0.414 18.522 19.000 -0.106 0.000 0.815 95 A HN 0.535 nan 8.150 nan 0.000 0.443 96 E N 0.544 120.699 120.200 -0.076 0.000 2.051 96 E HA -0.137 4.213 4.350 0.000 0.000 0.192 96 E C 1.829 178.402 176.600 -0.044 0.000 0.991 96 E CA 1.439 57.806 56.400 -0.054 0.000 0.799 96 E CB -0.467 29.202 29.700 -0.051 0.000 0.748 96 E HN 0.580 nan 8.360 nan 0.000 0.449 97 L N -0.115 121.079 121.223 -0.049 0.000 2.046 97 L HA -0.113 4.227 4.340 0.000 0.000 0.208 97 L C 2.556 179.410 176.870 -0.026 0.000 1.077 97 L CA 1.139 55.959 54.840 -0.033 0.000 0.747 97 L CB -0.695 41.346 42.059 -0.030 0.000 0.896 97 L HN 0.219 nan 8.230 nan 0.000 0.432 98 A N -0.655 122.146 122.820 -0.031 0.000 1.933 98 A HA -0.186 4.134 4.320 0.000 0.000 0.218 98 A C 2.526 180.097 177.584 -0.022 0.000 1.175 98 A CA 1.993 54.017 52.037 -0.021 0.000 0.628 98 A CB -0.537 18.449 19.000 -0.024 0.000 0.814 98 A HN 0.356 nan 8.150 nan 0.000 0.444 99 S N -0.303 115.380 115.700 -0.028 0.000 2.356 99 S HA -0.224 4.246 4.470 0.000 0.000 0.223 99 S C 2.104 176.693 174.600 -0.018 0.000 1.032 99 S CA 1.686 59.872 58.200 -0.024 0.000 1.005 99 S CB -0.361 62.822 63.200 -0.027 0.000 0.867 99 S HN 0.725 nan 8.310 nan 0.000 0.449 100 Q N 0.310 120.098 119.800 -0.019 0.000 2.181 100 Q HA -0.008 4.332 4.340 0.000 0.000 0.205 100 Q C 1.737 177.731 176.000 -0.011 0.000 0.980 100 Q CA 0.940 56.734 55.803 -0.015 0.000 0.862 100 Q CB -0.293 28.435 28.738 -0.016 0.000 0.905 100 Q HN 0.479 nan 8.270 nan 0.000 0.429 101 L N 0.134 121.351 121.223 -0.011 0.000 2.591 101 L HA -0.007 4.333 4.340 0.000 0.000 0.228 101 L C 0.242 177.109 176.870 -0.005 0.000 1.133 101 L CA 0.154 54.990 54.840 -0.007 0.000 0.880 101 L CB 0.008 42.065 42.059 -0.004 0.000 1.033 101 L HN 0.243 nan 8.230 nan 0.000 0.450 102 Q N -0.636 119.159 119.800 -0.008 0.000 2.487 102 Q HA -0.172 4.168 4.340 0.000 0.000 0.279 102 Q C -0.148 175.848 176.000 -0.007 0.000 1.228 102 Q CA -0.036 55.762 55.803 -0.008 0.000 0.873 102 Q CB -1.960 26.775 28.738 -0.005 0.000 1.260 102 Q HN 0.237 nan 8.270 nan 0.000 0.471 103 V N 1.004 120.913 119.914 -0.009 0.000 2.540 103 V HA -0.103 4.017 4.120 0.000 0.000 0.297 103 V C 1.427 177.511 176.094 -0.017 0.000 1.024 103 V CA 1.256 63.550 62.300 -0.010 0.000 1.105 103 V CB 0.985 32.801 31.823 -0.011 0.000 0.938 103 V HN 0.339 nan 8.190 nan 0.000 0.482 104 E N 2.961 123.151 120.200 -0.016 0.000 2.421 104 E HA 0.180 4.530 4.350 0.000 0.000 0.209 104 E C -0.104 176.471 176.600 -0.042 0.000 0.871 104 E CA 0.087 56.474 56.400 -0.021 0.000 1.064 104 E CB 0.659 30.354 29.700 -0.008 0.000 1.075 104 E HN 0.783 nan 8.360 nan 0.000 0.513 105 N N 0.555 119.221 118.700 -0.056 0.000 2.249 105 N HA 0.431 5.171 4.740 0.000 0.000 0.296 105 N C -1.312 174.048 175.510 -0.250 0.000 1.051 105 N CA -0.364 52.599 53.050 -0.146 0.000 0.815 105 N CB 2.512 40.949 38.487 -0.082 0.000 1.487 105 N HN -0.117 nan 8.380 nan 0.000 0.475 106 I N 1.955 122.291 120.570 -0.390 0.000 2.436 106 I HA 0.342 4.512 4.170 0.000 0.000 0.289 106 I C -0.805 174.997 176.117 -0.525 0.000 1.010 106 I CA -0.744 60.362 61.300 -0.323 0.000 1.098 106 I CB 1.268 39.184 38.000 -0.140 0.000 1.266 106 I HN 0.404 nan 8.210 nan 0.000 0.434 107 H N 6.233 125.300 119.070 -0.005 0.000 2.529 107 H HA 0.602 5.158 4.556 0.000 0.000 0.348 107 H C -1.248 174.071 175.328 -0.016 0.000 1.079 107 H CA -0.803 55.239 56.048 -0.010 0.000 1.198 107 H CB 2.949 32.707 29.762 -0.008 0.000 1.521 107 H HN 0.327 nan 8.280 nan 0.000 0.514 108 L N 1.647 122.918 121.223 0.079 0.000 2.408 108 L HA 0.556 4.896 4.340 0.000 0.000 0.268 108 L C -0.811 176.075 176.870 0.026 0.000 0.986 108 L CA -0.256 54.599 54.840 0.026 0.000 0.820 108 L CB 2.299 44.346 42.059 -0.019 0.000 1.303 108 L HN 0.517 nan 8.230 nan 0.000 0.411 109 S N 4.592 120.302 115.700 0.016 0.000 2.548 109 S HA 0.855 5.325 4.470 0.000 0.000 0.286 109 S C -1.071 173.535 174.600 0.011 0.000 1.098 109 S CA -0.564 57.646 58.200 0.017 0.000 0.930 109 S CB 0.993 64.205 63.200 0.020 0.000 1.070 109 S HN 0.592 nan 8.310 nan 0.000 0.480 110 I N 2.322 122.903 120.570 0.018 0.000 2.608 110 I HA 0.594 4.764 4.170 0.000 0.000 0.295 110 I C -0.424 175.711 176.117 0.030 0.000 1.049 110 I CA -0.566 60.746 61.300 0.021 0.000 1.063 110 I CB 2.322 40.333 38.000 0.019 0.000 1.248 110 I HN 0.572 nan 8.210 nan 0.000 0.424 111 S N 3.614 119.336 115.700 0.036 0.000 2.541 111 S HA 0.650 5.120 4.470 0.000 0.000 0.271 111 S C -2.112 172.522 174.600 0.056 0.000 1.133 111 S CA -0.626 57.599 58.200 0.041 0.000 0.876 111 S CB 1.655 64.878 63.200 0.039 0.000 1.105 111 S HN 0.757 nan 8.310 nan 0.000 0.470 112 D N 1.184 121.616 120.400 0.055 0.000 2.661 112 D HA 0.651 5.291 4.640 0.000 0.000 0.228 112 D C -0.360 175.977 176.300 0.062 0.000 1.183 112 D CA -0.543 53.499 54.000 0.070 0.000 0.844 112 D CB 1.402 42.238 40.800 0.061 0.000 1.555 112 D HN 0.567 nan 8.370 nan 0.000 0.453 113 E N 0.155 120.402 120.200 0.079 0.000 2.524 113 E HA 0.401 4.751 4.350 0.000 0.000 0.219 113 E C 1.080 177.680 176.600 0.001 0.000 0.776 113 E CA -0.920 55.512 56.400 0.054 0.000 0.944 113 E CB 1.000 30.752 29.700 0.087 0.000 1.719 113 E HN 0.236 nan 8.360 nan 0.000 0.384 114 R N -0.782 119.687 120.500 -0.051 0.000 2.103 114 R HA -0.179 4.161 4.340 0.000 0.000 0.242 114 R C 1.177 177.247 176.300 -0.383 0.000 1.142 114 R CA 2.241 58.198 56.100 -0.238 0.000 0.960 114 R CB -0.345 29.752 30.300 -0.339 0.000 0.858 114 R HN 0.666 nan 8.270 nan 0.000 0.439 115 H N -3.221 115.779 119.070 -0.116 0.000 2.750 115 H HA 0.196 4.752 4.556 0.000 0.000 0.263 115 H C -0.617 174.351 175.328 -0.600 0.000 0.964 115 H CA 0.042 55.862 56.048 -0.381 0.000 1.205 115 H CB 0.670 30.109 29.762 -0.539 0.000 1.454 115 H HN 0.053 nan 8.280 nan 0.000 0.503 116 Y N -0.172 120.202 120.300 0.122 0.000 2.477 116 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 116 Y C -0.175 175.766 175.900 0.069 0.000 0.981 116 Y CA -1.264 56.892 58.100 0.093 0.000 1.033 116 Y CB 1.699 40.210 38.460 0.086 0.000 1.245 116 Y HN 0.041 nan 8.280 nan 0.000 0.455 120 T N 0.529 115.075 114.554 -0.013 0.000 2.912 120 T HA 0.658 5.008 4.350 0.000 0.000 0.299 120 T C -1.161 173.533 174.700 -0.011 0.000 1.052 120 T CA -0.435 61.656 62.100 -0.015 0.000 0.996 120 T CB 1.681 70.546 68.868 -0.005 0.000 1.070 120 T HN 1.074 nan 8.240 nan 0.000 0.465 121 V N 3.629 123.534 119.914 -0.016 0.000 2.656 121 V HA 0.627 4.747 4.120 0.000 0.000 0.307 121 V C -0.774 175.333 176.094 0.022 0.000 1.051 121 V CA -0.786 61.514 62.300 -0.000 0.000 0.893 121 V CB 1.946 33.748 31.823 -0.036 0.000 0.999 121 V HN 0.777 nan 8.190 nan 0.000 0.426 122 I N 4.939 125.550 120.570 0.069 0.000 2.498 122 I HA 0.503 4.673 4.170 0.000 0.000 0.290 122 I C -0.944 175.238 176.117 0.108 0.000 1.032 122 I CA -0.528 60.824 61.300 0.086 0.000 1.073 122 I CB 2.017 40.078 38.000 0.102 0.000 1.251 122 I HN 0.313 nan 8.210 nan 0.000 0.426 123 L N 6.344 127.607 121.223 0.068 0.000 2.322 123 L HA 0.554 4.894 4.340 0.000 0.000 0.281 123 L C -0.268 176.638 176.870 0.060 0.000 1.014 123 L CA -0.520 54.349 54.840 0.048 0.000 0.815 123 L CB 1.536 43.610 42.059 0.026 0.000 1.247 123 L HN 0.641 nan 8.230 nan 0.000 0.421 124 E N 3.008 123.245 120.200 0.061 0.000 2.288 124 E HA 0.677 5.027 4.350 0.000 0.000 0.268 124 E C -1.170 175.448 176.600 0.031 0.000 0.885 124 E CA -1.142 55.294 56.400 0.059 0.000 0.767 124 E CB 2.249 32.011 29.700 0.102 0.000 1.220 124 E HN 0.630 nan 8.360 nan 0.000 0.427 125 R N 0.000 120.514 120.500 0.024 0.000 2.786 125 R HA 0.000 4.340 4.340 0.000 0.000 0.208 125 R CA 0.000 56.108 56.100 0.013 0.000 0.921 125 R CB 0.000 30.305 30.300 0.008 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535