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_U 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 0.000 177.594 177.584 0.017 0.000 1.274 0 A CA 0.000 52.047 52.037 0.016 0.000 0.836 0 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 V N 1.358 121.284 119.914 0.021 0.000 3.471 3 V HA 0.656 4.776 4.120 0.000 0.000 0.258 3 V C 0.744 176.844 176.094 0.012 0.000 1.192 3 V CA 0.820 63.128 62.300 0.013 0.000 1.116 3 V CB 0.283 32.114 31.823 0.012 0.000 0.792 3 V HN 0.852 nan 8.190 nan 0.000 0.459 4 G N 0.136 108.945 108.800 0.015 0.000 2.667 4 G HA2 0.584 4.544 3.960 0.000 0.000 0.294 4 G HA3 0.584 4.544 3.960 0.000 0.000 0.294 4 G C -2.307 172.599 174.900 0.010 0.000 1.467 4 G CA -0.486 44.620 45.100 0.010 0.000 0.852 4 G HN 0.336 nan 8.290 nan 0.000 0.521 5 L N 0.922 122.145 121.223 -0.000 0.000 2.436 5 L HA 0.939 5.279 4.340 0.000 0.000 0.268 5 L C 0.008 176.867 176.870 -0.018 0.000 0.974 5 L CA -0.198 54.640 54.840 -0.005 0.000 0.826 5 L CB 2.106 44.162 42.059 -0.006 0.000 1.291 5 L HN 1.086 nan 8.230 nan 0.000 0.406 6 G N 1.395 110.180 108.800 -0.026 0.000 2.620 6 G HA2 0.649 4.609 3.960 0.000 0.000 0.301 6 G HA3 0.649 4.609 3.960 0.000 0.000 0.301 6 G C -1.525 173.349 174.900 -0.044 0.000 1.347 6 G CA -0.420 44.653 45.100 -0.045 0.000 0.971 6 G HN 0.669 nan 8.290 nan 0.000 0.488 7 T N -0.428 114.099 114.554 -0.045 0.000 2.868 7 T HA 0.636 4.986 4.350 0.000 0.000 0.306 7 T C -2.103 172.576 174.700 -0.035 0.000 1.224 7 T CA -0.448 61.631 62.100 -0.035 0.000 1.012 7 T CB 2.310 71.165 68.868 -0.023 0.000 1.221 7 T HN 0.672 nan 8.240 nan 0.000 0.499 8 D N 1.344 121.732 120.400 -0.020 0.000 2.769 8 D HA 0.529 5.169 4.640 0.000 0.000 0.219 8 D C -1.595 174.728 176.300 0.039 0.000 1.245 8 D CA -0.461 53.539 54.000 0.000 0.000 0.801 8 D CB 1.558 42.340 40.800 -0.030 0.000 1.598 8 D HN 0.589 nan 8.370 nan 0.000 0.485 9 I N 2.008 122.620 120.570 0.070 0.000 2.509 9 I HA 0.848 5.018 4.170 0.000 0.000 0.293 9 I C -1.522 174.710 176.117 0.191 0.000 1.020 9 I CA -0.588 60.778 61.300 0.109 0.000 1.088 9 I CB 1.457 39.486 38.000 0.048 0.000 1.267 9 I HN 0.530 nan 8.210 nan 0.000 0.430 10 A N 6.024 128.994 122.820 0.250 0.000 2.371 10 A HA 0.458 4.778 4.320 0.000 0.000 0.311 10 A C -0.916 176.830 177.584 0.270 0.000 1.068 10 A CA -0.601 51.600 52.037 0.273 0.000 0.744 10 A CB 1.339 20.527 19.000 0.313 0.000 1.239 10 A HN 0.776 nan 8.150 nan 0.000 0.435 11 E N 2.613 122.934 120.200 0.202 0.000 2.180 11 E HA 0.297 4.647 4.350 0.000 0.000 0.283 11 E C 0.290 176.874 176.600 -0.027 0.000 1.061 11 E CA -0.366 56.061 56.400 0.045 0.000 0.861 11 E CB 0.403 30.137 29.700 0.056 0.000 1.056 11 E HN 0.620 nan 8.360 nan 0.000 0.407 12 I N 3.970 124.490 120.570 -0.083 0.000 2.286 12 I HA -0.243 3.928 4.170 0.000 0.000 0.248 12 I C 2.295 178.398 176.117 -0.022 0.000 1.115 12 I CA 1.028 62.311 61.300 -0.028 0.000 1.392 12 I CB -0.215 37.763 38.000 -0.038 0.000 1.065 12 I HN 0.699 nan 8.210 nan 0.000 0.418 13 E N 1.368 121.543 120.200 -0.042 0.000 2.153 13 E HA -0.234 4.116 4.350 0.000 0.000 0.194 13 E C 2.336 178.920 176.600 -0.026 0.000 0.988 13 E CA 1.071 57.459 56.400 -0.021 0.000 0.811 13 E CB 0.099 29.790 29.700 -0.014 0.000 0.746 13 E HN 0.406 nan 8.360 nan 0.000 0.466 14 R N -0.144 120.332 120.500 -0.040 0.000 2.096 14 R HA -0.101 4.239 4.340 0.000 0.000 0.235 14 R C 2.429 178.681 176.300 -0.081 0.000 1.127 14 R CA 1.305 57.367 56.100 -0.063 0.000 0.968 14 R CB -0.177 30.084 30.300 -0.065 0.000 0.861 14 R HN 0.127 nan 8.270 nan 0.000 0.440 15 V N 1.269 121.162 119.914 -0.035 0.000 2.358 15 V HA -0.207 3.913 4.120 0.000 0.000 0.246 15 V C 1.983 178.134 176.094 0.095 0.000 1.047 15 V CA 1.743 64.074 62.300 0.051 0.000 1.035 15 V CB -0.406 31.469 31.823 0.087 0.000 0.658 15 V HN 0.331 nan 8.190 nan 0.000 0.452 16 E N 0.009 120.243 120.200 0.056 0.000 2.077 16 E HA -0.223 4.127 4.350 0.000 0.000 0.193 16 E C 2.308 178.928 176.600 0.033 0.000 0.989 16 E CA 1.180 57.617 56.400 0.061 0.000 0.800 16 E CB -0.125 29.596 29.700 0.035 0.000 0.746 16 E HN 0.564 nan 8.360 nan 0.000 0.452 17 K N 0.391 120.785 120.400 -0.010 0.000 2.057 17 K HA -0.088 4.232 4.320 0.000 0.000 0.206 17 K C 2.193 178.755 176.600 -0.063 0.000 1.050 17 K CA 0.994 57.260 56.287 -0.034 0.000 0.935 17 K CB -0.099 32.370 32.500 -0.052 0.000 0.715 17 K HN 0.041 nan 8.250 nan 0.000 0.439 18 A N 1.485 124.228 122.820 -0.129 0.000 1.902 18 A HA -0.138 4.182 4.320 0.000 0.000 0.217 18 A C 2.119 179.666 177.584 -0.061 0.000 1.181 18 A CA 1.256 53.132 52.037 -0.268 0.000 0.623 18 A CB -0.626 17.917 19.000 -0.761 0.000 0.818 18 A HN 0.154 nan 8.150 nan 0.000 0.443 19 L N -0.843 120.456 121.223 0.127 0.000 2.046 19 L HA -0.185 4.155 4.340 0.000 0.000 0.208 19 L C 3.064 180.005 176.870 0.117 0.000 1.077 19 L CA 0.996 55.967 54.840 0.219 0.000 0.747 19 L CB -0.505 41.711 42.059 0.262 0.000 0.896 19 L HN 0.439 nan 8.230 nan 0.000 0.432 20 A N -0.114 122.744 122.820 0.063 0.000 2.019 20 A HA -0.184 4.136 4.320 0.000 0.000 0.219 20 A C 2.380 179.978 177.584 0.023 0.000 1.164 20 A CA 1.454 53.512 52.037 0.036 0.000 0.644 20 A CB -0.348 18.662 19.000 0.017 0.000 0.805 20 A HN 0.363 nan 8.150 nan 0.000 0.449 21 R N -1.518 118.986 120.500 0.006 0.000 2.087 21 R HA 0.124 4.464 4.340 0.000 0.000 0.216 21 R C 1.565 177.872 176.300 0.012 0.000 1.114 21 R CA 1.341 57.437 56.100 -0.006 0.000 1.002 21 R CB -0.046 30.229 30.300 -0.041 0.000 0.903 21 R HN 0.421 nan 8.270 nan 0.000 0.445 22 S N -0.720 114.997 115.700 0.028 0.000 2.559 22 S HA 0.223 4.693 4.470 0.000 0.000 0.226 22 S C 0.796 175.469 174.600 0.123 0.000 1.030 22 S CA 0.243 58.480 58.200 0.061 0.000 0.956 22 S CB 1.281 64.505 63.200 0.040 0.000 0.900 22 S HN 0.611 nan 8.310 nan 0.000 0.510 23 G N 2.979 111.872 108.800 0.154 0.000 2.651 23 G HA2 -0.371 3.589 3.960 0.000 0.000 0.315 23 G HA3 -0.371 3.589 3.960 0.000 0.000 0.315 23 G C 0.640 175.655 174.900 0.191 0.000 1.258 23 G CA 0.799 46.005 45.100 0.178 0.000 1.002 23 G HN 0.365 nan 8.290 nan 0.000 0.551 24 E N 1.148 121.445 120.200 0.162 0.000 2.153 24 E HA -0.104 4.246 4.350 0.000 0.000 0.194 24 E C 2.468 179.123 176.600 0.092 0.000 0.988 24 E CA 1.304 57.789 56.400 0.142 0.000 0.811 24 E CB -0.438 29.351 29.700 0.148 0.000 0.746 24 E HN 0.483 nan 8.360 nan 0.000 0.466 25 N N 0.442 119.207 118.700 0.108 0.000 2.104 25 N HA -0.158 4.582 4.740 0.000 0.000 0.190 25 N C 1.621 177.215 175.510 0.140 0.000 1.024 25 N CA 0.753 53.866 53.050 0.106 0.000 0.853 25 N CB -0.464 38.082 38.487 0.099 0.000 1.008 25 N HN 0.161 nan 8.380 nan 0.000 0.424 26 F N 1.569 121.508 119.950 -0.018 0.000 2.098 26 F HA 0.107 4.634 4.527 0.000 0.000 0.294 26 F C 2.206 177.939 175.800 -0.112 0.000 1.107 26 F CA 1.105 59.069 58.000 -0.060 0.000 1.234 26 F CB -0.886 38.076 39.000 -0.063 0.000 1.002 26 F HN 0.011 nan 8.300 nan 0.000 0.472 27 A N 1.593 124.201 122.820 -0.353 0.000 1.908 27 A HA -0.241 4.079 4.320 0.000 0.000 0.218 27 A C 2.314 179.635 177.584 -0.438 0.000 1.181 27 A CA 2.097 53.744 52.037 -0.651 0.000 0.627 27 A CB -0.975 17.558 19.000 -0.778 0.000 0.818 27 A HN 0.601 nan 8.150 nan 0.000 0.445 28 R N -0.504 119.881 120.500 -0.191 0.000 2.235 28 R HA 0.001 4.341 4.340 0.000 0.000 0.213 28 R C 2.066 178.415 176.300 0.081 0.000 1.059 28 R CA 1.262 57.334 56.100 -0.046 0.000 0.997 28 R CB -0.386 29.928 30.300 0.023 0.000 0.884 28 R HN 0.499 nan 8.270 nan 0.000 0.462 29 R N 0.598 121.080 120.500 -0.030 0.000 2.090 29 R HA -0.006 4.334 4.340 0.000 0.000 0.228 29 R C 1.499 177.685 176.300 -0.189 0.000 1.110 29 R CA 1.158 57.231 56.100 -0.045 0.000 0.973 29 R CB 0.113 30.415 30.300 0.003 0.000 0.869 29 R HN 0.244 nan 8.270 nan 0.000 0.440 30 I N 0.645 121.026 120.570 -0.314 0.000 2.731 30 I HA 0.056 4.226 4.170 0.000 0.000 0.260 30 I C 0.875 176.942 176.117 -0.083 0.000 1.138 30 I CA 0.611 61.655 61.300 -0.427 0.000 1.461 30 I CB -0.464 37.169 38.000 -0.612 0.000 1.128 30 I HN 0.086 nan 8.210 nan 0.000 0.438 31 L N 1.155 122.344 121.223 -0.057 0.000 2.334 31 L HA 0.304 4.644 4.340 0.000 0.000 0.275 31 L C 0.784 177.727 176.870 0.121 0.000 1.036 31 L CA -0.522 54.331 54.840 0.020 0.000 0.807 31 L CB 1.492 43.461 42.059 -0.149 0.000 1.231 31 L HN 0.153 nan 8.230 nan 0.000 0.438 32 T N -3.182 111.426 114.554 0.089 0.000 2.788 32 T HA 0.083 4.433 4.350 0.000 0.000 0.287 32 T C 0.671 175.325 174.700 -0.077 0.000 1.007 32 T CA -0.655 61.405 62.100 -0.066 0.000 1.005 32 T CB 0.984 69.840 68.868 -0.021 0.000 1.012 32 T HN 0.504 nan 8.240 nan 0.000 0.530 33 D N 0.404 120.741 120.400 -0.105 0.000 2.218 33 D HA -0.088 4.552 4.640 0.000 0.000 0.204 33 D C 2.436 178.723 176.300 -0.022 0.000 0.976 33 D CA 1.673 55.638 54.000 -0.058 0.000 0.853 33 D CB -0.448 40.323 40.800 -0.048 0.000 0.939 33 D HN 0.726 nan 8.370 nan 0.000 0.481 34 S N 0.494 116.190 115.700 -0.006 0.000 2.368 34 S HA -0.132 4.338 4.470 0.000 0.000 0.224 34 S C 1.829 176.458 174.600 0.048 0.000 1.029 34 S CA 0.732 58.946 58.200 0.024 0.000 0.988 34 S CB -0.374 62.844 63.200 0.031 0.000 0.838 34 S HN 0.271 nan 8.310 nan 0.000 0.462 35 E N 1.366 121.603 120.200 0.061 0.000 2.110 35 E HA 0.006 4.356 4.350 0.000 0.000 0.193 35 E C 2.045 178.676 176.600 0.052 0.000 0.988 35 E CA 1.032 57.509 56.400 0.129 0.000 0.804 35 E CB -0.412 29.377 29.700 0.149 0.000 0.745 35 E HN 0.482 nan 8.360 nan 0.000 0.458 36 L N 1.118 122.299 121.223 -0.070 0.000 2.131 36 L HA -0.213 4.127 4.340 0.000 0.000 0.210 36 L C 2.267 178.972 176.870 -0.276 0.000 1.092 36 L CA 1.153 55.842 54.840 -0.252 0.000 0.759 36 L CB -0.317 41.579 42.059 -0.271 0.000 0.903 36 L HN 0.171 nan 8.230 nan 0.000 0.435 37 E N -0.274 119.883 120.200 -0.070 0.000 2.051 37 E HA -0.274 4.076 4.350 0.000 0.000 0.192 37 E C 2.179 178.765 176.600 -0.023 0.000 0.991 37 E CA 1.337 57.744 56.400 0.011 0.000 0.799 37 E CB -0.119 29.606 29.700 0.043 0.000 0.748 37 E HN 0.616 nan 8.360 nan 0.000 0.449 38 Q N 0.050 119.836 119.800 -0.023 0.000 2.079 38 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 38 Q C 2.050 177.798 176.000 -0.419 0.000 0.974 38 Q CA 1.245 57.014 55.803 -0.057 0.000 0.840 38 Q CB -0.293 28.561 28.738 0.194 0.000 0.898 38 Q HN 0.249 nan 8.270 nan 0.000 0.430 39 F N 1.167 120.602 119.950 -0.859 0.000 2.095 39 F HA -0.250 4.277 4.527 0.000 0.000 0.298 39 F C 1.858 177.335 175.800 -0.539 0.000 1.104 39 F CA 1.929 59.221 58.000 -1.180 0.000 1.232 39 F CB -0.259 38.252 39.000 -0.815 0.000 0.987 39 F HN 0.112 nan 8.300 nan 0.000 0.475 40 H N -0.819 118.096 119.070 -0.258 0.000 2.456 40 H HA -0.008 4.548 4.556 0.000 0.000 0.296 40 H C 2.220 177.390 175.328 -0.263 0.000 1.079 40 H CA 0.538 56.431 56.048 -0.260 0.000 1.322 40 H CB -0.148 29.573 29.762 -0.068 0.000 1.388 40 H HN 0.389 nan 8.280 nan 0.000 0.538 41 A N 0.474 123.226 122.820 -0.114 0.000 2.119 41 A HA -0.017 4.303 4.320 0.000 0.000 0.216 41 A C 1.393 178.887 177.584 -0.150 0.000 1.152 41 A CA 0.179 52.155 52.037 -0.102 0.000 0.708 41 A CB 0.014 18.979 19.000 -0.058 0.000 0.805 41 A HN 0.241 nan 8.150 nan 0.000 0.460 42 S N -0.393 115.146 115.700 -0.269 0.000 2.580 42 S HA 0.251 4.721 4.470 0.000 0.000 0.274 42 S C 0.687 175.167 174.600 -0.199 0.000 1.329 42 S CA -0.325 57.741 58.200 -0.223 0.000 1.036 42 S CB 0.546 63.563 63.200 -0.305 0.000 0.919 42 S HN 0.420 nan 8.310 nan 0.000 0.515 43 K N 2.164 122.498 120.400 -0.111 0.000 2.372 43 K HA 0.192 4.512 4.320 0.000 0.000 0.200 43 K C -0.135 176.423 176.600 -0.071 0.000 1.022 43 K CA 0.071 56.302 56.287 -0.094 0.000 1.125 43 K CB 0.377 32.841 32.500 -0.060 0.000 0.855 43 K HN 0.539 nan 8.250 nan 0.000 0.524 44 Q N 0.733 120.499 119.800 -0.057 0.000 2.928 44 Q HA 0.144 4.484 4.340 0.000 0.000 0.353 44 Q C 0.101 176.111 176.000 0.016 0.000 0.870 44 Q CA -0.015 55.781 55.803 -0.010 0.000 0.963 44 Q CB 1.323 30.076 28.738 0.025 0.000 1.419 44 Q HN 0.234 nan 8.270 nan 0.000 0.396 45 Q N -0.042 119.707 119.800 -0.085 0.000 2.167 45 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 45 Q C 1.864 177.993 176.000 0.216 0.000 0.970 45 Q CA 1.581 57.299 55.803 -0.142 0.000 0.855 45 Q CB 0.141 28.524 28.738 -0.593 0.000 0.911 45 Q HN 0.628 nan 8.270 nan 0.000 0.438 46 G N 1.008 109.902 108.800 0.157 0.000 2.418 46 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 46 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 46 G C 1.357 176.363 174.900 0.177 0.000 1.158 46 G CA 0.432 45.642 45.100 0.183 0.000 0.771 46 G HN 0.203 nan 8.290 nan 0.000 0.545 47 R N -0.783 119.804 120.500 0.144 0.000 2.075 47 R HA 0.050 4.390 4.340 0.000 0.000 0.232 47 R C 2.305 178.711 176.300 0.176 0.000 1.126 47 R CA 1.041 57.214 56.100 0.122 0.000 0.963 47 R CB -0.628 29.718 30.300 0.078 0.000 0.858 47 R HN 0.409 nan 8.270 nan 0.000 0.435 48 F N 1.596 121.602 119.950 0.093 0.000 2.065 48 F HA -0.270 4.257 4.527 0.000 0.000 0.298 48 F C 2.109 178.003 175.800 0.157 0.000 1.112 48 F CA 1.420 59.499 58.000 0.133 0.000 1.212 48 F CB -0.191 38.906 39.000 0.163 0.000 0.975 48 F HN -0.045 nan 8.300 nan 0.000 0.476 49 L N 0.636 122.176 121.223 0.527 0.000 2.093 49 L HA -0.006 4.334 4.340 0.000 0.000 0.208 49 L C 2.436 179.388 176.870 0.137 0.000 1.085 49 L CA 1.890 56.899 54.840 0.282 0.000 0.755 49 L CB -1.348 40.812 42.059 0.167 0.000 0.904 49 L HN 0.191 nan 8.230 nan 0.000 0.435 50 A N -0.649 122.256 122.820 0.141 0.000 1.902 50 A HA -0.241 4.079 4.320 0.000 0.000 0.217 50 A C 2.343 180.012 177.584 0.141 0.000 1.181 50 A CA 1.959 54.077 52.037 0.135 0.000 0.623 50 A CB -0.469 18.594 19.000 0.106 0.000 0.818 50 A HN 0.496 nan 8.150 nan 0.000 0.443 51 K N -0.927 119.510 120.400 0.062 0.000 2.057 51 K HA -0.096 4.224 4.320 0.000 0.000 0.206 51 K C 2.300 178.894 176.600 -0.011 0.000 1.050 51 K CA 1.135 57.427 56.287 0.010 0.000 0.935 51 K CB -0.163 32.299 32.500 -0.062 0.000 0.715 51 K HN 0.230 nan 8.250 nan 0.000 0.439 52 R N 0.334 120.806 120.500 -0.046 0.000 2.081 52 R HA -0.111 4.229 4.340 0.000 0.000 0.235 52 R C 2.165 178.486 176.300 0.035 0.000 1.131 52 R CA 1.165 57.244 56.100 -0.034 0.000 0.960 52 R CB -0.873 29.407 30.300 -0.035 0.000 0.856 52 R HN 0.229 nan 8.270 nan 0.000 0.436 53 F N 1.553 121.460 119.950 -0.071 0.000 2.095 53 F HA -0.206 4.321 4.527 0.000 0.000 0.298 53 F C 2.303 178.117 175.800 0.025 0.000 1.104 53 F CA 1.600 59.570 58.000 -0.050 0.000 1.232 53 F CB -0.391 38.578 39.000 -0.053 0.000 0.987 53 F HN 0.060 nan 8.300 nan 0.000 0.475 54 A N 0.258 123.149 122.820 0.119 0.000 1.902 54 A HA -0.071 4.249 4.320 0.000 0.000 0.217 54 A C 2.409 179.940 177.584 -0.088 0.000 1.181 54 A CA 1.831 53.879 52.037 0.018 0.000 0.623 54 A CB -1.589 17.465 19.000 0.089 0.000 0.818 54 A HN 0.509 nan 8.150 nan 0.000 0.443 55 A N -0.106 122.668 122.820 -0.077 0.000 1.883 55 A HA -0.187 4.133 4.320 0.000 0.000 0.217 55 A C 2.132 179.582 177.584 -0.223 0.000 1.186 55 A CA 1.886 53.852 52.037 -0.117 0.000 0.624 55 A CB -0.430 18.516 19.000 -0.089 0.000 0.822 55 A HN 0.558 nan 8.150 nan 0.000 0.444 56 K N -0.548 119.707 120.400 -0.240 0.000 2.103 56 K HA -0.072 4.248 4.320 0.000 0.000 0.204 56 K C 1.937 178.193 176.600 -0.573 0.000 1.052 56 K CA 1.120 57.136 56.287 -0.451 0.000 0.945 56 K CB -0.126 32.314 32.500 -0.101 0.000 0.722 56 K HN 0.467 nan 8.250 nan 0.000 0.443 57 E N 0.967 120.928 120.200 -0.399 0.000 2.051 57 E HA -0.185 4.165 4.350 0.000 0.000 0.192 57 E C 2.137 178.552 176.600 -0.308 0.000 0.991 57 E CA 1.234 57.407 56.400 -0.379 0.000 0.799 57 E CB -0.162 29.315 29.700 -0.371 0.000 0.748 57 E HN 0.298 nan 8.360 nan 0.000 0.449 58 A N 1.693 124.363 122.820 -0.250 0.000 1.902 58 A HA -0.106 4.214 4.320 0.000 0.000 0.217 58 A C 2.456 179.910 177.584 -0.217 0.000 1.181 58 A CA 2.039 53.968 52.037 -0.181 0.000 0.623 58 A CB -0.592 18.334 19.000 -0.123 0.000 0.818 58 A HN 0.278 nan 8.150 nan 0.000 0.443 59 A N 0.300 122.916 122.820 -0.340 0.000 1.902 59 A HA -0.114 4.206 4.320 0.000 0.000 0.217 59 A C 2.520 179.922 177.584 -0.305 0.000 1.181 59 A CA 2.423 54.249 52.037 -0.351 0.000 0.623 59 A CB -0.979 17.686 19.000 -0.559 0.000 0.818 59 A HN 1.062 nan 8.150 nan 0.000 0.443 60 S N -0.235 115.180 115.700 -0.474 0.000 2.423 60 S HA -0.130 4.340 4.470 0.000 0.000 0.231 60 S C 1.788 176.329 174.600 -0.098 0.000 1.014 60 S CA 1.383 59.474 58.200 -0.182 0.000 0.965 60 S CB -0.302 62.753 63.200 -0.242 0.000 0.785 60 S HN 0.614 nan 8.310 nan 0.000 0.495 61 K N 1.449 121.772 120.400 -0.128 0.000 2.103 61 K HA 0.203 4.523 4.320 0.000 0.000 0.204 61 K C 2.541 179.113 176.600 -0.046 0.000 1.052 61 K CA 0.975 57.216 56.287 -0.076 0.000 0.945 61 K CB -0.485 31.970 32.500 -0.076 0.000 0.722 61 K HN 0.475 nan 8.250 nan 0.000 0.443 62 A N 1.451 124.241 122.820 -0.048 0.000 1.972 62 A HA -0.127 4.193 4.320 0.000 0.000 0.219 62 A C 2.050 179.635 177.584 0.003 0.000 1.169 62 A CA 1.218 53.244 52.037 -0.019 0.000 0.635 62 A CB -0.574 18.417 19.000 -0.015 0.000 0.810 62 A HN 0.174 nan 8.150 nan 0.000 0.446 63 L N -1.724 119.510 121.223 0.017 0.000 2.217 63 L HA 0.035 4.375 4.340 0.000 0.000 0.211 63 L C 1.868 178.746 176.870 0.012 0.000 1.107 63 L CA 0.860 55.720 54.840 0.033 0.000 0.783 63 L CB -0.244 41.861 42.059 0.077 0.000 0.919 63 L HN 0.633 nan 8.230 nan 0.000 0.442 64 G N -0.764 108.036 108.800 -0.001 0.000 2.159 64 G HA2 -0.289 3.671 3.960 0.000 0.000 0.227 64 G HA3 -0.289 3.671 3.960 0.000 0.000 0.227 64 G C 0.768 175.662 174.900 -0.011 0.000 0.986 64 G CA 0.603 45.698 45.100 -0.008 0.000 0.651 64 G HN 0.361 nan 8.290 nan 0.000 0.523 65 T N -2.434 112.114 114.554 -0.010 0.000 2.955 65 T HA 0.538 4.888 4.350 0.000 0.000 0.251 65 T C 2.121 176.803 174.700 -0.031 0.000 1.002 65 T CA 1.455 63.546 62.100 -0.016 0.000 0.970 65 T CB 0.872 69.734 68.868 -0.009 0.000 1.091 65 T HN 2.267 nan 8.240 nan 0.000 0.495 66 G N 2.355 111.128 108.800 -0.045 0.000 2.697 66 G HA2 -0.145 3.815 3.960 0.000 0.000 0.240 66 G HA3 -0.145 3.815 3.960 0.000 0.000 0.240 66 G C -0.349 174.489 174.900 -0.103 0.000 1.346 66 G CA -0.321 44.729 45.100 -0.083 0.000 0.887 66 G HN 0.506 nan 8.290 nan 0.000 0.569 67 I N 2.302 122.769 120.570 -0.171 0.000 2.243 67 I HA 0.549 4.719 4.170 0.000 0.000 0.297 67 I C 1.050 177.094 176.117 -0.122 0.000 1.161 67 I CA 1.139 62.301 61.300 -0.230 0.000 1.298 67 I CB -1.141 36.572 38.000 -0.477 0.000 1.475 67 I HN 1.429 nan 8.210 nan 0.000 0.561 68 A N 5.011 127.784 122.820 -0.079 0.000 2.490 68 A HA 0.515 4.835 4.320 0.000 0.000 0.292 68 A C -0.192 177.370 177.584 -0.036 0.000 1.047 68 A CA -0.454 51.556 52.037 -0.046 0.000 0.632 68 A CB 0.908 19.888 19.000 -0.033 0.000 1.323 68 A HN 0.347 nan 8.150 nan 0.000 0.448 69 Q N -1.207 118.578 119.800 -0.026 0.000 2.481 69 Q HA -0.231 4.109 4.340 0.000 0.000 0.272 69 Q C 1.119 177.102 176.000 -0.028 0.000 1.157 69 Q CA 2.415 58.204 55.803 -0.023 0.000 0.935 69 Q CB -2.164 26.561 28.738 -0.021 0.000 1.338 69 Q HN 2.849 nan 8.270 nan 0.000 0.494 70 G N -2.225 106.557 108.800 -0.031 0.000 2.176 70 G HA2 -0.326 3.634 3.960 0.000 0.000 0.253 70 G HA3 -0.326 3.634 3.960 0.000 0.000 0.253 70 G C 0.192 175.059 174.900 -0.054 0.000 0.979 70 G CA 0.104 45.183 45.100 -0.035 0.000 0.641 70 G HN 0.392 nan 8.290 nan 0.000 0.530 71 V N 2.459 122.335 119.914 -0.063 0.000 2.461 71 V HA 0.620 4.740 4.120 0.000 0.000 0.275 71 V C 0.984 177.019 176.094 -0.099 0.000 1.047 71 V CA 0.581 62.828 62.300 -0.089 0.000 0.955 71 V CB 1.094 32.889 31.823 -0.047 0.000 0.988 71 V HN 0.794 nan 8.190 nan 0.000 0.471 72 T N 1.208 115.692 114.554 -0.115 0.000 2.940 72 T HA 0.514 4.864 4.350 0.000 0.000 0.288 72 T C 0.699 175.364 174.700 -0.058 0.000 1.045 72 T CA -0.513 61.521 62.100 -0.110 0.000 1.018 72 T CB 1.125 69.960 68.868 -0.056 0.000 1.151 72 T HN 0.155 nan 8.240 nan 0.000 0.529 73 F N 0.306 120.265 119.950 0.015 0.000 2.202 73 F HA -0.034 4.493 4.527 0.000 0.000 0.301 73 F C 2.498 178.383 175.800 0.141 0.000 1.082 73 F CA 1.309 59.369 58.000 0.101 0.000 1.313 73 F CB -0.589 38.381 39.000 -0.050 0.000 1.024 73 F HN 0.642 nan 8.300 nan 0.000 0.495 74 H N -0.614 118.586 119.070 0.216 0.000 2.546 74 H HA -0.053 4.503 4.556 0.000 0.000 0.277 74 H C 1.271 176.582 175.328 -0.028 0.000 1.004 74 H CA 0.852 56.955 56.048 0.091 0.000 1.231 74 H CB -0.561 29.232 29.762 0.051 0.000 1.382 74 H HN 0.242 nan 8.280 nan 0.000 0.580 75 D N -0.098 120.254 120.400 -0.079 0.000 2.371 75 D HA -0.025 4.615 4.640 0.000 0.000 0.221 75 D C -0.257 175.670 176.300 -0.621 0.000 0.986 75 D CA 0.460 54.206 54.000 -0.423 0.000 0.899 75 D CB -0.071 40.297 40.800 -0.719 0.000 0.902 75 D HN 0.178 nan 8.370 nan 0.000 0.530 76 F N -0.198 119.778 119.950 0.044 0.000 2.507 76 F HA 0.391 4.918 4.527 0.000 0.000 0.325 76 F C 0.388 176.213 175.800 0.042 0.000 1.116 76 F CA -0.778 57.237 58.000 0.024 0.000 0.930 76 F CB 2.030 41.039 39.000 0.015 0.000 1.146 76 F HN -0.495 nan 8.300 nan 0.000 0.447 77 T N 4.358 119.015 114.554 0.172 0.000 2.841 77 T HA 0.590 4.940 4.350 0.000 0.000 0.285 77 T C -0.674 174.066 174.700 0.066 0.000 0.991 77 T CA -0.376 61.788 62.100 0.107 0.000 0.966 77 T CB 1.148 70.051 68.868 0.059 0.000 0.962 77 T HN 0.184 nan 8.240 nan 0.000 0.438 78 I N 3.711 124.304 120.570 0.039 0.000 2.331 78 I HA 0.464 4.634 4.170 0.000 0.000 0.292 78 I C 0.752 176.820 176.117 -0.081 0.000 0.998 78 I CA 0.196 61.463 61.300 -0.055 0.000 1.267 78 I CB 1.366 39.309 38.000 -0.095 0.000 1.386 78 I HN 0.755 nan 8.210 nan 0.000 0.476 79 S N 4.393 119.999 115.700 -0.157 0.000 2.874 79 S HA 0.769 5.239 4.470 0.000 0.000 0.318 79 S C -0.864 173.522 174.600 -0.357 0.000 1.109 79 S CA -0.783 57.355 58.200 -0.103 0.000 0.878 79 S CB 1.562 64.763 63.200 0.002 0.000 1.307 79 S HN 0.553 nan 8.310 nan 0.000 0.592 80 H N 0.062 119.148 119.070 0.027 0.000 2.930 80 H HA 0.539 5.095 4.556 0.000 0.000 0.371 80 H C -1.048 174.293 175.328 0.021 0.000 1.169 80 H CA -0.571 55.490 56.048 0.021 0.000 1.157 80 H CB 1.216 30.991 29.762 0.022 0.000 1.789 80 H HN 0.808 nan 8.280 nan 0.000 0.547 81 D N 0.495 120.973 120.400 0.129 0.000 2.447 81 D HA 0.046 4.686 4.640 0.000 0.000 0.265 81 D C 1.204 177.554 176.300 0.084 0.000 1.250 81 D CA -0.684 53.365 54.000 0.083 0.000 1.046 81 D CB 0.842 41.674 40.800 0.054 0.000 1.095 81 D HN 0.537 nan 8.370 nan 0.000 0.555 82 K N -1.041 119.392 120.400 0.055 0.000 2.211 82 K HA 0.006 4.326 4.320 0.000 0.000 0.203 82 K C 1.620 178.242 176.600 0.037 0.000 1.050 82 K CA 0.786 57.098 56.287 0.042 0.000 0.945 82 K CB -0.150 32.369 32.500 0.031 0.000 0.732 82 K HN 0.442 nan 8.250 nan 0.000 0.451 83 L N -0.848 120.400 121.223 0.042 0.000 2.592 83 L HA 0.201 4.541 4.340 0.000 0.000 0.227 83 L C 1.106 178.000 176.870 0.041 0.000 1.127 83 L CA 0.470 55.331 54.840 0.035 0.000 0.884 83 L CB 0.437 42.515 42.059 0.032 0.000 1.065 83 L HN 0.548 nan 8.230 nan 0.000 0.457 84 G N 0.499 109.337 108.800 0.064 0.000 2.179 84 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 84 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 84 G C 0.358 175.361 174.900 0.171 0.000 0.990 84 G CA -0.154 44.993 45.100 0.078 0.000 0.646 84 G HN 0.304 nan 8.290 nan 0.000 0.517 85 K N 2.167 122.644 120.400 0.127 0.000 2.451 85 K HA 0.338 4.658 4.320 0.000 0.000 0.280 85 K C -1.960 174.701 176.600 0.101 0.000 1.020 85 K CA -1.050 55.301 56.287 0.106 0.000 1.008 85 K CB 0.833 33.370 32.500 0.062 0.000 0.917 85 K HN 0.170 nan 8.250 nan 0.000 0.478 86 P HA 0.151 nan 4.420 nan 0.000 0.278 86 P C -0.991 176.220 177.300 -0.148 0.000 1.238 86 P CA -0.155 62.820 63.100 -0.208 0.000 0.794 86 P CB 0.827 32.429 31.700 -0.162 0.000 0.955 87 L N 2.540 123.641 121.223 -0.204 0.000 2.386 87 L HA 0.505 4.845 4.340 0.000 0.000 0.271 87 L C -0.208 176.606 176.870 -0.094 0.000 0.993 87 L CA -1.171 53.605 54.840 -0.107 0.000 0.819 87 L CB 2.065 44.080 42.059 -0.075 0.000 1.294 87 L HN 0.224 nan 8.230 nan 0.000 0.414 88 L N 3.887 125.079 121.223 -0.053 0.000 2.305 88 L HA 0.599 4.939 4.340 0.000 0.000 0.284 88 L C -0.897 175.977 176.870 0.006 0.000 1.013 88 L CA -0.041 54.794 54.840 -0.009 0.000 0.819 88 L CB 1.243 43.308 42.059 0.011 0.000 1.227 88 L HN 0.340 nan 8.230 nan 0.000 0.417 89 I N 5.675 126.260 120.570 0.023 0.000 2.404 89 I HA 0.408 4.578 4.170 0.000 0.000 0.293 89 I C -0.377 175.749 176.117 0.015 0.000 0.992 89 I CA -0.220 61.086 61.300 0.010 0.000 1.149 89 I CB 1.591 39.590 38.000 -0.001 0.000 1.315 89 I HN 0.430 nan 8.210 nan 0.000 0.446 90 L N 5.431 126.641 121.223 -0.021 0.000 2.343 90 L HA 0.735 5.075 4.340 0.000 0.000 0.275 90 L C 0.237 177.038 176.870 -0.115 0.000 1.056 90 L CA -0.278 54.506 54.840 -0.094 0.000 0.804 90 L CB 1.503 43.510 42.059 -0.088 0.000 1.203 90 L HN 0.817 nan 8.230 nan 0.000 0.440 91 S N 0.141 115.732 115.700 -0.181 0.000 2.794 91 S HA 0.884 5.354 4.470 0.000 0.000 0.299 91 S C 0.080 174.580 174.600 -0.165 0.000 1.179 91 S CA -0.227 57.893 58.200 -0.133 0.000 0.838 91 S CB 1.475 64.621 63.200 -0.089 0.000 1.206 91 S HN 1.108 nan 8.310 nan 0.000 0.523 92 G N 1.289 110.023 108.800 -0.110 0.000 2.582 92 G HA2 -0.377 3.583 3.960 0.000 0.000 0.288 92 G HA3 -0.377 3.583 3.960 0.000 0.000 0.288 92 G C 0.672 175.503 174.900 -0.115 0.000 1.247 92 G CA 1.184 46.223 45.100 -0.102 0.000 0.972 92 G HN 1.146 nan 8.290 nan 0.000 0.557 93 Q N 0.226 119.956 119.800 -0.117 0.000 2.170 93 Q HA 0.234 4.574 4.340 0.000 0.000 0.203 93 Q C 2.944 178.868 176.000 -0.128 0.000 0.976 93 Q CA 3.046 58.788 55.803 -0.102 0.000 0.858 93 Q CB -0.758 27.930 28.738 -0.083 0.000 0.907 93 Q HN 1.364 nan 8.270 nan 0.000 0.433 94 A N 0.302 122.992 122.820 -0.217 0.000 1.877 94 A HA -0.089 4.231 4.320 0.000 0.000 0.216 94 A C 2.303 179.797 177.584 -0.151 0.000 1.186 94 A CA 1.906 53.800 52.037 -0.238 0.000 0.620 94 A CB -1.224 17.424 19.000 -0.585 0.000 0.822 94 A HN 0.532 nan 8.150 nan 0.000 0.443 95 A N -0.331 122.396 122.820 -0.155 0.000 1.933 95 A HA -0.162 4.158 4.320 0.000 0.000 0.218 95 A C 1.922 179.466 177.584 -0.067 0.000 1.175 95 A CA 1.659 53.638 52.037 -0.097 0.000 0.628 95 A CB -0.508 18.438 19.000 -0.091 0.000 0.814 95 A HN 0.649 nan 8.150 nan 0.000 0.444 96 E N -0.167 119.993 120.200 -0.067 0.000 2.072 96 E HA -0.124 4.226 4.350 0.000 0.000 0.191 96 E C 1.960 178.537 176.600 -0.039 0.000 0.985 96 E CA 1.076 57.448 56.400 -0.047 0.000 0.801 96 E CB -0.275 29.397 29.700 -0.045 0.000 0.750 96 E HN 0.611 nan 8.360 nan 0.000 0.452 97 L N 0.563 121.761 121.223 -0.043 0.000 2.046 97 L HA -0.186 4.154 4.340 0.000 0.000 0.208 97 L C 2.597 179.455 176.870 -0.021 0.000 1.077 97 L CA 1.005 55.828 54.840 -0.028 0.000 0.747 97 L CB -0.482 41.562 42.059 -0.025 0.000 0.896 97 L HN 0.162 nan 8.230 nan 0.000 0.432 98 A N -0.909 121.897 122.820 -0.024 0.000 1.902 98 A HA -0.235 4.085 4.320 0.000 0.000 0.217 98 A C 2.544 180.118 177.584 -0.017 0.000 1.181 98 A CA 2.020 54.047 52.037 -0.015 0.000 0.623 98 A CB -0.671 18.319 19.000 -0.017 0.000 0.818 98 A HN 0.383 nan 8.150 nan 0.000 0.443 99 S N -0.689 114.998 115.700 -0.023 0.000 2.368 99 S HA -0.238 4.232 4.470 0.000 0.000 0.225 99 S C 2.136 176.727 174.600 -0.015 0.000 1.030 99 S CA 1.747 59.936 58.200 -0.020 0.000 0.999 99 S CB -0.391 62.795 63.200 -0.023 0.000 0.844 99 S HN 0.679 nan 8.310 nan 0.000 0.459 100 Q N 0.111 119.902 119.800 -0.016 0.000 2.124 100 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 100 Q C 1.990 177.984 176.000 -0.009 0.000 0.977 100 Q CA 1.313 57.108 55.803 -0.012 0.000 0.850 100 Q CB -0.243 28.487 28.738 -0.013 0.000 0.901 100 Q HN 0.520 nan 8.270 nan 0.000 0.429 101 L N 0.363 121.581 121.223 -0.008 0.000 2.610 101 L HA -0.043 4.297 4.340 0.000 0.000 0.232 101 L C 0.105 176.973 176.870 -0.004 0.000 1.149 101 L CA 0.254 55.091 54.840 -0.005 0.000 0.872 101 L CB -0.104 41.954 42.059 -0.002 0.000 0.992 101 L HN 0.285 nan 8.230 nan 0.000 0.447 102 Q N -1.088 118.708 119.800 -0.006 0.000 2.487 102 Q HA -0.163 4.177 4.340 0.000 0.000 0.279 102 Q C -0.236 175.761 176.000 -0.005 0.000 1.228 102 Q CA -0.050 55.750 55.803 -0.006 0.000 0.873 102 Q CB -2.046 26.690 28.738 -0.003 0.000 1.260 102 Q HN 0.218 nan 8.270 nan 0.000 0.471 103 V N 0.913 120.823 119.914 -0.007 0.000 2.529 103 V HA -0.059 4.061 4.120 0.000 0.000 0.292 103 V C 1.354 177.438 176.094 -0.016 0.000 1.028 103 V CA 1.073 63.368 62.300 -0.009 0.000 1.074 103 V CB 1.165 32.982 31.823 -0.009 0.000 0.958 103 V HN 0.344 nan 8.190 nan 0.000 0.481 104 E N 2.913 123.103 120.200 -0.017 0.000 2.453 104 E HA 0.190 4.540 4.350 0.000 0.000 0.211 104 E C -0.198 176.375 176.600 -0.045 0.000 0.897 104 E CA 0.075 56.462 56.400 -0.023 0.000 1.063 104 E CB 0.629 30.323 29.700 -0.010 0.000 1.080 104 E HN 0.772 nan 8.360 nan 0.000 0.512 105 N N 0.409 119.071 118.700 -0.064 0.000 2.310 105 N HA 0.402 5.142 4.740 0.000 0.000 0.292 105 N C -1.407 173.941 175.510 -0.271 0.000 1.049 105 N CA -0.339 52.613 53.050 -0.163 0.000 0.849 105 N CB 2.367 40.785 38.487 -0.116 0.000 1.532 105 N HN -0.112 nan 8.380 nan 0.000 0.479 106 I N 2.068 122.413 120.570 -0.376 0.000 2.433 106 I HA 0.359 4.529 4.170 0.000 0.000 0.292 106 I C -0.698 175.133 176.117 -0.476 0.000 1.001 106 I CA -0.743 60.373 61.300 -0.307 0.000 1.119 106 I CB 1.229 39.153 38.000 -0.127 0.000 1.289 106 I HN 0.389 nan 8.210 nan 0.000 0.438 107 H N 6.272 125.339 119.070 -0.006 0.000 2.529 107 H HA 0.589 5.145 4.556 0.000 0.000 0.348 107 H C -1.274 174.043 175.328 -0.019 0.000 1.079 107 H CA -0.812 55.229 56.048 -0.012 0.000 1.198 107 H CB 2.930 32.686 29.762 -0.010 0.000 1.521 107 H HN 0.312 nan 8.280 nan 0.000 0.514 108 L N 1.693 122.963 121.223 0.079 0.000 2.408 108 L HA 0.536 4.876 4.340 0.000 0.000 0.268 108 L C -0.783 176.100 176.870 0.021 0.000 0.986 108 L CA -0.261 54.592 54.840 0.023 0.000 0.820 108 L CB 2.277 44.322 42.059 -0.022 0.000 1.303 108 L HN 0.531 nan 8.230 nan 0.000 0.411 109 S N 4.565 120.271 115.700 0.010 0.000 2.548 109 S HA 0.857 5.327 4.470 0.000 0.000 0.286 109 S C -1.042 173.559 174.600 0.003 0.000 1.098 109 S CA -0.541 57.665 58.200 0.010 0.000 0.930 109 S CB 0.998 64.207 63.200 0.014 0.000 1.070 109 S HN 0.580 nan 8.310 nan 0.000 0.480 110 I N 2.212 122.788 120.570 0.010 0.000 2.730 110 I HA 0.617 4.787 4.170 0.000 0.000 0.298 110 I C -0.405 175.725 176.117 0.021 0.000 1.089 110 I CA -0.545 60.761 61.300 0.011 0.000 1.041 110 I CB 2.371 40.374 38.000 0.005 0.000 1.235 110 I HN 0.578 nan 8.210 nan 0.000 0.423 111 S N 3.089 118.805 115.700 0.027 0.000 2.541 111 S HA 0.649 5.119 4.470 0.000 0.000 0.271 111 S C -2.163 172.465 174.600 0.046 0.000 1.133 111 S CA -0.631 57.588 58.200 0.033 0.000 0.876 111 S CB 1.602 64.821 63.200 0.032 0.000 1.105 111 S HN 0.746 nan 8.310 nan 0.000 0.470 112 D N 1.616 122.043 120.400 0.045 0.000 2.661 112 D HA 0.587 5.227 4.640 0.000 0.000 0.228 112 D C -0.437 175.895 176.300 0.054 0.000 1.183 112 D CA -0.514 53.523 54.000 0.060 0.000 0.844 112 D CB 1.281 42.111 40.800 0.050 0.000 1.555 112 D HN 0.384 nan 8.370 nan 0.000 0.453 113 E N 0.034 120.278 120.200 0.074 0.000 2.586 113 E HA 0.296 4.646 4.350 0.000 0.000 0.232 113 E C 0.952 177.547 176.600 -0.009 0.000 0.854 113 E CA -0.797 55.634 56.400 0.051 0.000 0.938 113 E CB 1.655 31.414 29.700 0.100 0.000 1.518 113 E HN 0.516 nan 8.360 nan 0.000 0.400 114 R N -0.107 120.351 120.500 -0.070 0.000 2.083 114 R HA -0.150 4.190 4.340 0.000 0.000 0.237 114 R C 1.723 177.776 176.300 -0.412 0.000 1.137 114 R CA 1.785 57.722 56.100 -0.272 0.000 0.951 114 R CB -0.036 30.028 30.300 -0.394 0.000 0.851 114 R HN 0.416 nan 8.270 nan 0.000 0.434 115 H N -2.749 116.262 119.070 -0.098 0.000 2.750 115 H HA 0.133 4.689 4.556 0.000 0.000 0.263 115 H C -0.299 174.660 175.328 -0.615 0.000 0.964 115 H CA 0.279 56.108 56.048 -0.365 0.000 1.205 115 H CB 0.628 30.090 29.762 -0.501 0.000 1.454 115 H HN 0.081 nan 8.280 nan 0.000 0.503 116 Y N 0.116 120.489 120.300 0.122 0.000 2.462 116 Y HA 0.583 5.133 4.550 0.000 0.000 0.346 116 Y C 0.090 176.029 175.900 0.064 0.000 0.976 116 Y CA -0.979 57.176 58.100 0.091 0.000 1.044 116 Y CB 1.777 40.288 38.460 0.085 0.000 1.230 116 Y HN 0.008 nan 8.280 nan 0.000 0.455 120 T N 0.637 115.180 114.554 -0.019 0.000 2.912 120 T HA 0.661 5.011 4.350 0.000 0.000 0.299 120 T C -1.091 173.599 174.700 -0.016 0.000 1.052 120 T CA -0.451 61.637 62.100 -0.020 0.000 0.996 120 T CB 1.664 70.525 68.868 -0.011 0.000 1.070 120 T HN 1.048 nan 8.240 nan 0.000 0.465 121 V N 3.714 123.616 119.914 -0.019 0.000 2.656 121 V HA 0.625 4.745 4.120 0.000 0.000 0.307 121 V C -0.761 175.345 176.094 0.021 0.000 1.051 121 V CA -0.793 61.505 62.300 -0.003 0.000 0.893 121 V CB 1.924 33.723 31.823 -0.040 0.000 0.999 121 V HN 0.779 nan 8.190 nan 0.000 0.426 122 I N 4.943 125.556 120.570 0.072 0.000 2.498 122 I HA 0.496 4.666 4.170 0.000 0.000 0.290 122 I C -0.929 175.260 176.117 0.121 0.000 1.032 122 I CA -0.530 60.825 61.300 0.093 0.000 1.073 122 I CB 2.039 40.100 38.000 0.102 0.000 1.251 122 I HN 0.308 nan 8.210 nan 0.000 0.426 123 L N 6.283 127.550 121.223 0.074 0.000 2.307 123 L HA 0.547 4.887 4.340 0.000 0.000 0.284 123 L C -0.250 176.658 176.870 0.064 0.000 1.023 123 L CA -0.497 54.373 54.840 0.050 0.000 0.810 123 L CB 1.508 43.584 42.059 0.027 0.000 1.231 123 L HN 0.655 nan 8.230 nan 0.000 0.423 124 E N 3.442 123.679 120.200 0.062 0.000 2.312 124 E HA 0.699 5.049 4.350 0.000 0.000 0.267 124 E C -1.177 175.442 176.600 0.032 0.000 0.894 124 E CA -1.134 55.304 56.400 0.063 0.000 0.773 124 E CB 2.421 32.191 29.700 0.115 0.000 1.241 124 E HN 0.629 nan 8.360 nan 0.000 0.432 125 R N 0.000 120.516 120.500 0.026 0.000 2.786 125 R HA 0.000 4.340 4.340 0.000 0.000 0.208 125 R CA 0.000 56.109 56.100 0.014 0.000 0.921 125 R CB 0.000 30.305 30.300 0.009 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535