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 1dwn_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKTIVLSVGE ATRTLTEIQS TADRQIFEEK VGPLVGRLRL TASLRQNGAK DATA SEQUENCE TAYRVNLKLD QADVVDCSTS VCGELPKVRY TQVWSHDVTI VANSTEASRK DATA SEQUENCE SLYDLTKSLV ATSQVEDLVV NLVPLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 K N 2.846 123.249 120.400 0.004 0.000 2.262 2 K HA 0.598 4.918 4.320 0.000 0.000 0.282 2 K C -0.632 176.035 176.600 0.110 0.000 1.066 2 K CA 0.392 56.704 56.287 0.041 0.000 0.901 2 K CB 1.007 33.517 32.500 0.016 0.000 1.089 2 K HN 0.739 nan 8.250 nan 0.000 0.476 3 T N 0.200 114.847 114.554 0.156 0.000 2.804 3 T HA 0.644 4.994 4.350 0.000 0.000 0.290 3 T C -0.349 174.450 174.700 0.166 0.000 1.099 3 T CA -0.880 61.355 62.100 0.226 0.000 1.011 3 T CB 1.124 70.065 68.868 0.123 0.000 1.291 3 T HN 0.353 nan 8.240 nan 0.000 0.523 4 I N 1.239 121.874 120.570 0.107 0.000 2.607 4 I HA 0.546 4.716 4.170 0.000 0.000 0.290 4 I C -0.912 175.189 176.117 -0.026 0.000 1.129 4 I CA -1.323 59.952 61.300 -0.041 0.000 1.042 4 I CB 2.431 40.285 38.000 -0.243 0.000 1.242 4 I HN 0.781 nan 8.210 nan 0.000 0.421 5 V N 4.304 124.197 119.914 -0.036 0.000 2.680 5 V HA 0.760 4.880 4.120 0.000 0.000 0.309 5 V C -1.032 175.039 176.094 -0.037 0.000 1.052 5 V CA -0.663 61.622 62.300 -0.024 0.000 0.908 5 V CB 1.900 33.716 31.823 -0.011 0.000 1.001 5 V HN 0.503 nan 8.190 nan 0.000 0.431 6 L N 3.445 124.650 121.223 -0.030 0.000 2.388 6 L HA 0.832 5.172 4.340 0.000 0.000 0.264 6 L C 0.183 177.040 176.870 -0.021 0.000 0.998 6 L CA -0.353 54.466 54.840 -0.034 0.000 0.817 6 L CB 2.483 44.516 42.059 -0.044 0.000 1.338 6 L HN 0.985 nan 8.230 nan 0.000 0.414 7 S N 0.086 115.773 115.700 -0.022 0.000 2.473 7 S HA 0.705 5.175 4.470 0.000 0.000 0.307 7 S C -0.361 174.231 174.600 -0.014 0.000 1.094 7 S CA -0.733 57.459 58.200 -0.014 0.000 1.070 7 S CB 1.698 64.891 63.200 -0.012 0.000 1.019 7 S HN 0.269 nan 8.310 nan 0.000 0.480 8 V N 3.353 123.262 119.914 -0.007 0.000 2.584 8 V HA 0.543 4.663 4.120 0.000 0.000 0.319 8 V C 1.540 177.633 176.094 -0.001 0.000 1.363 8 V CA 0.334 62.632 62.300 -0.003 0.000 1.518 8 V CB -1.103 30.722 31.823 0.003 0.000 1.514 8 V HN 1.386 nan 8.190 nan 0.000 0.553 9 G N 2.187 110.984 108.800 -0.004 0.000 5.306 9 G HA2 -0.392 3.568 3.960 0.000 0.000 0.318 9 G HA3 -0.392 3.568 3.960 0.000 0.000 0.318 9 G C 0.933 175.832 174.900 -0.002 0.000 1.413 9 G CA 0.876 45.975 45.100 -0.002 0.000 0.981 9 G HN 0.530 nan 8.290 nan 0.000 0.788 10 E N 1.347 121.547 120.200 0.001 0.000 2.162 10 E HA 0.614 4.964 4.350 0.000 0.000 0.193 10 E C 1.976 178.577 176.600 0.001 0.000 0.953 10 E CA 1.308 57.709 56.400 0.001 0.000 0.849 10 E CB -0.262 29.439 29.700 0.003 0.000 0.810 10 E HN 1.109 nan 8.360 nan 0.000 0.470 11 A N -0.307 122.515 122.820 0.003 0.000 2.387 11 A HA 0.415 4.735 4.320 0.000 0.000 0.251 11 A C -0.130 177.455 177.584 0.001 0.000 1.113 11 A CA 0.542 52.582 52.037 0.003 0.000 0.794 11 A CB 0.272 19.276 19.000 0.006 0.000 1.069 11 A HN 0.146 nan 8.150 nan 0.000 0.506 12 T N 0.929 115.485 114.554 0.003 0.000 3.335 12 T HA 0.413 4.763 4.350 0.000 0.000 0.321 12 T C -0.684 174.019 174.700 0.005 0.000 0.960 12 T CA -0.389 61.712 62.100 0.001 0.000 1.034 12 T CB 0.721 69.590 68.868 0.001 0.000 1.040 12 T HN 0.662 nan 8.240 nan 0.000 0.454 13 R N 1.572 122.074 120.500 0.003 0.000 2.460 13 R HA 0.735 5.075 4.340 0.000 0.000 0.303 13 R C -0.496 175.810 176.300 0.010 0.000 0.968 13 R CA -0.693 55.413 56.100 0.009 0.000 0.889 13 R CB 1.572 31.877 30.300 0.010 0.000 1.123 13 R HN 0.439 nan 8.270 nan 0.000 0.455 14 T N 3.705 118.271 114.554 0.021 0.000 2.807 14 T HA 0.429 4.779 4.350 0.000 0.000 0.279 14 T C -0.376 174.359 174.700 0.059 0.000 0.993 14 T CA -0.661 61.458 62.100 0.032 0.000 0.970 14 T CB 1.004 69.891 68.868 0.031 0.000 0.950 14 T HN 0.190 nan 8.240 nan 0.000 0.441 15 L N 3.045 124.320 121.223 0.087 0.000 2.325 15 L HA 0.600 4.940 4.340 0.000 0.000 0.278 15 L C 0.066 177.109 176.870 0.288 0.000 1.023 15 L CA -0.811 54.136 54.840 0.180 0.000 0.811 15 L CB 1.750 43.917 42.059 0.179 0.000 1.249 15 L HN 0.658 nan 8.230 nan 0.000 0.431 16 T N 0.177 114.870 114.554 0.232 0.000 2.792 16 T HA 0.174 4.524 4.350 0.000 0.000 0.280 16 T C -0.297 174.285 174.700 -0.197 0.000 0.990 16 T CA -0.660 61.494 62.100 0.090 0.000 0.960 16 T CB 1.690 70.569 68.868 0.019 0.000 0.939 16 T HN 0.515 nan 8.240 nan 0.000 0.439 17 E N 3.030 122.905 120.200 -0.543 0.000 2.491 17 E HA 0.047 4.397 4.350 0.000 0.000 0.250 17 E C 0.400 176.721 176.600 -0.464 0.000 1.061 17 E CA -0.054 55.727 56.400 -1.031 0.000 0.942 17 E CB 0.231 29.475 29.700 -0.760 0.000 0.957 17 E HN 0.692 nan 8.360 nan 0.000 0.480 18 I N 3.383 123.721 120.570 -0.385 0.000 2.556 18 I HA 0.001 4.171 4.170 0.000 0.000 0.251 18 I C 0.808 176.833 176.117 -0.154 0.000 1.105 18 I CA 0.336 61.521 61.300 -0.191 0.000 1.436 18 I CB 0.324 38.256 38.000 -0.114 0.000 1.139 18 I HN 0.574 nan 8.210 nan 0.000 0.438 19 Q N 0.030 119.734 119.800 -0.161 0.000 2.496 19 Q HA 0.433 4.774 4.340 0.000 0.000 0.286 19 Q C -1.347 174.583 176.000 -0.116 0.000 1.103 19 Q CA -0.693 55.048 55.803 -0.104 0.000 0.813 19 Q CB 2.173 30.875 28.738 -0.060 0.000 1.444 19 Q HN 0.125 nan 8.270 nan 0.000 0.443 20 S N 0.639 116.296 115.700 -0.072 0.000 2.546 20 S HA 0.324 4.794 4.470 0.000 0.000 0.303 20 S C -1.600 172.983 174.600 -0.028 0.000 1.067 20 S CA -0.446 57.721 58.200 -0.056 0.000 0.944 20 S CB 1.153 64.303 63.200 -0.082 0.000 1.155 20 S HN 0.589 nan 8.310 nan 0.000 0.449 21 T N 3.416 117.963 114.554 -0.011 0.000 2.952 21 T HA 0.667 5.017 4.350 0.000 0.000 0.286 21 T C 1.569 176.269 174.700 0.000 0.000 1.024 21 T CA -0.089 62.008 62.100 -0.004 0.000 1.029 21 T CB 1.566 70.436 68.868 0.003 0.000 1.094 21 T HN 0.830 nan 8.240 nan 0.000 0.515 22 A N 0.664 123.483 122.820 -0.000 0.000 2.014 22 A HA -0.021 4.299 4.320 0.000 0.000 0.218 22 A C 1.791 179.376 177.584 0.002 0.000 1.163 22 A CA 1.697 53.734 52.037 -0.001 0.000 0.652 22 A CB -0.746 18.251 19.000 -0.005 0.000 0.808 22 A HN 0.964 nan 8.150 nan 0.000 0.449 23 D N -0.062 120.342 120.400 0.006 0.000 2.106 23 D HA -0.112 4.528 4.640 0.000 0.000 0.194 23 D C 0.855 177.166 176.300 0.019 0.000 0.988 23 D CA 1.572 55.579 54.000 0.012 0.000 0.845 23 D CB 0.076 40.885 40.800 0.016 0.000 0.990 23 D HN 0.593 nan 8.370 nan 0.000 0.448 24 R N -0.151 120.363 120.500 0.024 0.000 2.502 24 R HA 0.481 4.821 4.340 0.000 0.000 0.300 24 R C -1.227 175.098 176.300 0.042 0.000 0.984 24 R CA -0.781 55.342 56.100 0.038 0.000 0.882 24 R CB 1.411 31.734 30.300 0.039 0.000 1.180 24 R HN 0.048 nan 8.270 nan 0.000 0.444 25 Q N 2.814 122.658 119.800 0.074 0.000 2.204 25 Q HA 0.630 4.970 4.340 0.000 0.000 0.254 25 Q C -0.460 175.614 176.000 0.123 0.000 0.981 25 Q CA -0.950 54.902 55.803 0.082 0.000 0.897 25 Q CB 2.094 30.933 28.738 0.167 0.000 1.273 25 Q HN 0.539 nan 8.270 nan 0.000 0.464 26 I N 1.122 121.715 120.570 0.038 0.000 2.571 26 I HA 0.395 4.566 4.170 0.000 0.000 0.289 26 I C -1.386 174.715 176.117 -0.027 0.000 1.115 26 I CA -0.595 60.760 61.300 0.092 0.000 1.045 26 I CB 1.278 39.295 38.000 0.029 0.000 1.238 26 I HN 0.456 nan 8.210 nan 0.000 0.424 27 F N 3.719 123.672 119.950 0.006 0.000 2.522 27 F HA 0.634 5.161 4.527 0.000 0.000 0.324 27 F C 0.202 176.007 175.800 0.008 0.000 1.077 27 F CA -0.622 57.381 58.000 0.004 0.000 0.944 27 F CB 1.859 40.858 39.000 -0.001 0.000 1.175 27 F HN 0.366 nan 8.300 nan 0.000 0.468 28 E N 0.444 120.745 120.200 0.168 0.000 2.408 28 E HA 0.213 4.563 4.350 0.000 0.000 0.275 28 E C -1.677 174.979 176.600 0.093 0.000 0.935 28 E CA -0.776 55.686 56.400 0.104 0.000 0.775 28 E CB 2.141 31.871 29.700 0.050 0.000 1.277 28 E HN 0.685 nan 8.360 nan 0.000 0.455 29 E N 2.823 123.064 120.200 0.070 0.000 2.042 29 E HA 0.154 4.504 4.350 0.000 0.000 0.260 29 E C -1.002 175.621 176.600 0.037 0.000 0.975 29 E CA -0.326 56.107 56.400 0.055 0.000 0.799 29 E CB 0.445 30.173 29.700 0.047 0.000 1.131 29 E HN 0.203 nan 8.360 nan 0.000 0.423 30 K N 3.450 123.868 120.400 0.031 0.000 2.237 30 K HA 0.117 4.437 4.320 0.000 0.000 0.283 30 K C -0.139 176.471 176.600 0.017 0.000 1.080 30 K CA -0.160 56.138 56.287 0.018 0.000 0.965 30 K CB 0.926 33.432 32.500 0.011 0.000 1.098 30 K HN 0.338 nan 8.250 nan 0.000 0.434 31 V N 1.434 121.357 119.914 0.015 0.000 5.313 31 V HA 0.059 4.179 4.120 0.000 0.000 0.120 31 V C 1.130 177.230 176.094 0.010 0.000 1.155 31 V CA 0.292 62.599 62.300 0.013 0.000 1.083 31 V CB -0.586 31.246 31.823 0.015 0.000 1.455 31 V HN 0.788 nan 8.190 nan 0.000 0.640 32 G N 1.350 110.156 108.800 0.010 0.000 2.527 32 G HA2 0.314 4.274 3.960 0.000 0.000 0.279 32 G HA3 0.314 4.274 3.960 0.000 0.000 0.279 32 G C -1.995 172.908 174.900 0.005 0.000 1.374 32 G CA -0.002 45.102 45.100 0.007 0.000 1.053 32 G HN 0.342 nan 8.290 nan 0.000 0.539 33 P HA 0.027 nan 4.420 nan 0.000 0.304 33 P C 1.301 178.603 177.300 0.004 0.000 1.332 33 P CA 0.020 63.121 63.100 0.002 0.000 0.807 33 P CB 0.217 31.916 31.700 -0.001 0.000 1.545 34 L N -1.691 119.534 121.223 0.003 0.000 2.253 34 L HA 0.078 4.418 4.340 0.000 0.000 0.205 34 L C 0.635 177.510 176.870 0.007 0.000 1.078 34 L CA 0.287 55.130 54.840 0.005 0.000 0.805 34 L CB -0.602 41.459 42.059 0.003 0.000 0.963 34 L HN 0.015 nan 8.230 nan 0.000 0.459 35 V N -0.257 119.660 119.914 0.005 0.000 2.785 35 V HA 0.593 4.713 4.120 0.000 0.000 0.300 35 V C 1.374 177.472 176.094 0.007 0.000 1.062 35 V CA 0.071 62.375 62.300 0.006 0.000 1.029 35 V CB 0.601 32.425 31.823 0.001 0.000 1.024 35 V HN 0.510 nan 8.190 nan 0.000 0.477 36 G N 1.122 109.929 108.800 0.011 0.000 2.435 36 G HA2 -0.277 3.683 3.960 0.000 0.000 0.245 36 G HA3 -0.277 3.683 3.960 0.000 0.000 0.245 36 G C 0.843 175.757 174.900 0.024 0.000 1.073 36 G CA 0.884 45.993 45.100 0.014 0.000 0.638 36 G HN 1.609 nan 8.290 nan 0.000 0.521 37 R N 0.130 120.643 120.500 0.021 0.000 2.695 37 R HA 0.344 4.684 4.340 0.000 0.000 0.304 37 R C 0.919 177.242 176.300 0.039 0.000 0.836 37 R CA 1.018 57.135 56.100 0.027 0.000 1.135 37 R CB -0.803 29.512 30.300 0.025 0.000 0.882 37 R HN 1.889 nan 8.270 nan 0.000 0.413 38 L N 2.935 124.184 121.223 0.044 0.000 2.601 38 L HA 0.139 4.479 4.340 0.000 0.000 0.277 38 L C 0.390 177.300 176.870 0.066 0.000 1.219 38 L CA 0.683 55.556 54.840 0.055 0.000 0.915 38 L CB 0.248 42.339 42.059 0.052 0.000 1.160 38 L HN 0.822 nan 8.230 nan 0.000 0.494 39 R N 5.502 126.046 120.500 0.074 0.000 2.832 39 R HA 0.794 5.134 4.340 0.000 0.000 0.271 39 R C -1.283 175.075 176.300 0.096 0.000 0.996 39 R CA -1.061 55.091 56.100 0.088 0.000 0.977 39 R CB 1.899 32.246 30.300 0.078 0.000 1.168 39 R HN 0.717 nan 8.270 nan 0.000 0.482 40 L N 0.527 121.822 121.223 0.120 0.000 2.464 40 L HA 0.511 4.851 4.340 0.000 0.000 0.266 40 L C -1.469 175.486 176.870 0.141 0.000 0.965 40 L CA -0.343 54.561 54.840 0.106 0.000 0.833 40 L CB 2.786 44.878 42.059 0.054 0.000 1.296 40 L HN 0.644 nan 8.230 nan 0.000 0.405 41 T N 3.374 117.995 114.554 0.113 0.000 2.807 41 T HA 0.779 5.129 4.350 0.000 0.000 0.279 41 T C -0.122 174.637 174.700 0.098 0.000 0.993 41 T CA -0.327 61.843 62.100 0.116 0.000 0.970 41 T CB 1.770 70.694 68.868 0.093 0.000 0.950 41 T HN 0.700 nan 8.240 nan 0.000 0.441 42 A N 2.118 125.003 122.820 0.108 0.000 2.284 42 A HA 0.992 5.312 4.320 0.000 0.000 0.317 42 A C 0.127 177.750 177.584 0.066 0.000 1.120 42 A CA -0.657 51.425 52.037 0.075 0.000 0.900 42 A CB 1.563 20.615 19.000 0.087 0.000 1.319 42 A HN 0.817 nan 8.150 nan 0.000 0.494 43 S N -1.653 114.076 115.700 0.048 0.000 2.683 43 S HA 0.722 5.192 4.470 0.000 0.000 0.269 43 S C -2.176 172.442 174.600 0.030 0.000 1.165 43 S CA -0.089 58.138 58.200 0.043 0.000 0.840 43 S CB 0.842 64.073 63.200 0.052 0.000 1.169 43 S HN 1.685 nan 8.310 nan 0.000 0.490 44 L N 1.937 123.179 121.223 0.033 0.000 4.183 44 L HA 0.428 4.768 4.340 0.000 0.000 0.258 44 L C -1.248 175.651 176.870 0.047 0.000 1.023 44 L CA -0.337 54.519 54.840 0.026 0.000 1.100 44 L CB 1.015 43.063 42.059 -0.018 0.000 1.868 44 L HN 1.058 nan 8.230 nan 0.000 0.511 45 R N 2.996 123.547 120.500 0.086 0.000 2.906 45 R HA 0.624 4.964 4.340 0.000 0.000 0.258 45 R C -1.557 174.862 176.300 0.199 0.000 1.156 45 R CA -1.030 55.136 56.100 0.109 0.000 0.996 45 R CB 1.807 32.154 30.300 0.079 0.000 1.259 45 R HN 0.525 nan 8.270 nan 0.000 0.462 46 Q N 1.416 121.314 119.800 0.162 0.000 2.337 46 Q HA 0.238 4.578 4.340 0.000 0.000 0.264 46 Q C -1.480 174.545 176.000 0.041 0.000 1.007 46 Q CA -0.701 55.187 55.803 0.142 0.000 0.727 46 Q CB 1.594 30.419 28.738 0.145 0.000 1.256 46 Q HN 0.578 nan 8.270 nan 0.000 0.467 47 N N 2.337 121.047 118.700 0.017 0.000 2.454 47 N HA 0.271 5.011 4.740 0.000 0.000 0.260 47 N C 0.463 175.959 175.510 -0.024 0.000 1.218 47 N CA 2.014 55.065 53.050 0.001 0.000 0.904 47 N CB 0.650 39.139 38.487 0.003 0.000 1.065 47 N HN 0.860 nan 8.380 nan 0.000 0.462 48 G N 2.048 110.841 108.800 -0.012 0.000 2.622 48 G HA2 -0.134 3.826 3.960 0.000 0.000 0.272 48 G HA3 -0.134 3.826 3.960 0.000 0.000 0.272 48 G C -0.471 174.411 174.900 -0.028 0.000 1.308 48 G CA -0.100 44.989 45.100 -0.019 0.000 0.919 48 G HN 0.985 nan 8.290 nan 0.000 0.565 49 A N -0.391 122.409 122.820 -0.033 0.000 2.252 49 A HA 0.686 5.006 4.320 0.000 0.000 0.309 49 A C 1.128 178.672 177.584 -0.068 0.000 1.285 49 A CA 0.884 52.898 52.037 -0.038 0.000 0.900 49 A CB 0.081 19.067 19.000 -0.023 0.000 1.157 49 A HN 1.565 nan 8.150 nan 0.000 0.536 50 K N 1.098 121.435 120.400 -0.105 0.000 3.445 50 K HA -0.252 4.068 4.320 0.000 0.000 0.316 50 K C 1.403 177.880 176.600 -0.206 0.000 1.278 50 K CA 1.775 57.956 56.287 -0.175 0.000 0.976 50 K CB -2.114 30.323 32.500 -0.106 0.000 1.238 50 K HN 0.790 nan 8.250 nan 0.000 0.430 51 T N 0.169 114.634 114.554 -0.148 0.000 2.544 51 T HA -0.138 4.212 4.350 0.000 0.000 0.264 51 T C 0.999 175.599 174.700 -0.166 0.000 1.096 51 T CA 1.730 63.758 62.100 -0.119 0.000 1.181 51 T CB -0.114 68.708 68.868 -0.076 0.000 0.864 51 T HN 0.655 nan 8.240 nan 0.000 0.415 52 A N -1.001 121.691 122.820 -0.212 0.000 2.515 52 A HA 0.681 5.002 4.320 0.000 0.000 0.299 52 A C -2.123 175.297 177.584 -0.273 0.000 1.179 52 A CA -0.870 51.029 52.037 -0.229 0.000 0.656 52 A CB 0.679 19.636 19.000 -0.072 0.000 1.306 52 A HN 0.232 nan 8.150 nan 0.000 0.459 53 Y N 0.207 120.516 120.300 0.014 0.000 2.376 53 Y HA 0.642 5.192 4.550 0.000 0.000 0.340 53 Y C 0.330 176.243 175.900 0.020 0.000 0.965 53 Y CA -0.529 57.581 58.100 0.015 0.000 1.078 53 Y CB 1.963 40.431 38.460 0.013 0.000 1.193 53 Y HN 0.599 nan 8.280 nan 0.000 0.452 54 R N 2.291 122.910 120.500 0.198 0.000 2.387 54 R HA 0.701 5.041 4.340 0.000 0.000 0.314 54 R C -1.416 174.942 176.300 0.096 0.000 0.958 54 R CA -0.916 55.256 56.100 0.121 0.000 0.846 54 R CB 1.932 32.286 30.300 0.090 0.000 1.147 54 R HN 0.368 nan 8.270 nan 0.000 0.447 55 V N 3.102 123.065 119.914 0.080 0.000 2.435 55 V HA 0.277 4.397 4.120 0.000 0.000 0.290 55 V C -0.322 175.815 176.094 0.071 0.000 1.030 55 V CA -0.814 61.521 62.300 0.058 0.000 0.881 55 V CB 1.672 33.518 31.823 0.039 0.000 0.983 55 V HN 0.677 nan 8.190 nan 0.000 0.445 56 N N 3.992 122.732 118.700 0.067 0.000 2.314 56 N HA 0.699 5.439 4.740 0.000 0.000 0.304 56 N C -1.418 174.145 175.510 0.088 0.000 1.073 56 N CA -0.518 52.584 53.050 0.088 0.000 0.822 56 N CB 1.561 40.095 38.487 0.079 0.000 1.280 56 N HN 0.616 nan 8.380 nan 0.000 0.489 57 L N 2.410 123.713 121.223 0.134 0.000 2.504 57 L HA 0.391 4.731 4.340 0.000 0.000 0.265 57 L C -0.388 176.604 176.870 0.204 0.000 0.975 57 L CA -0.610 54.307 54.840 0.129 0.000 0.864 57 L CB 1.667 43.758 42.059 0.053 0.000 1.212 57 L HN 0.499 nan 8.230 nan 0.000 0.416 58 K N 3.013 123.501 120.400 0.147 0.000 2.139 58 K HA 0.743 5.063 4.320 0.000 0.000 0.243 58 K C -1.314 175.375 176.600 0.147 0.000 0.983 58 K CA -0.628 55.754 56.287 0.158 0.000 0.890 58 K CB 2.077 34.646 32.500 0.116 0.000 1.090 58 K HN 0.444 nan 8.250 nan 0.000 0.445 59 L N 2.751 124.072 121.223 0.164 0.000 2.541 59 L HA 0.323 4.663 4.340 0.000 0.000 0.266 59 L C -1.786 175.168 176.870 0.140 0.000 0.966 59 L CA -0.498 54.428 54.840 0.143 0.000 0.871 59 L CB 1.640 43.798 42.059 0.165 0.000 1.232 59 L HN 0.730 nan 8.230 nan 0.000 0.408 60 D N 5.316 125.782 120.400 0.111 0.000 2.473 60 D HA 0.112 4.752 4.640 0.000 0.000 0.226 60 D C -0.509 175.851 176.300 0.100 0.000 1.089 60 D CA -0.059 54.003 54.000 0.103 0.000 0.883 60 D CB 1.909 42.760 40.800 0.086 0.000 1.029 60 D HN 0.485 nan 8.370 nan 0.000 0.517 61 Q N 1.810 121.679 119.800 0.115 0.000 2.406 61 Q HA 0.454 4.794 4.340 0.000 0.000 0.242 61 Q C -0.988 175.091 176.000 0.132 0.000 1.036 61 Q CA -0.595 55.276 55.803 0.114 0.000 0.904 61 Q CB 0.901 29.714 28.738 0.125 0.000 1.244 61 Q HN 0.458 nan 8.270 nan 0.000 0.478 62 A N 3.885 126.765 122.820 0.100 0.000 2.310 62 A HA 0.228 4.548 4.320 0.000 0.000 0.299 62 A C -0.477 177.133 177.584 0.042 0.000 1.147 62 A CA -0.576 51.515 52.037 0.090 0.000 0.818 62 A CB 0.810 19.840 19.000 0.050 0.000 1.096 62 A HN 0.807 nan 8.150 nan 0.000 0.495 63 D N 2.190 122.561 120.400 -0.049 0.000 2.359 63 D HA 0.404 5.044 4.640 0.000 0.000 0.230 63 D C -0.300 175.869 176.300 -0.219 0.000 1.118 63 D CA 0.002 53.885 54.000 -0.194 0.000 0.844 63 D CB 1.241 41.690 40.800 -0.586 0.000 1.059 63 D HN 0.389 nan 8.370 nan 0.000 0.493 64 V N 1.562 121.406 119.914 -0.117 0.000 2.732 64 V HA 0.775 4.895 4.120 0.000 0.000 0.310 64 V C -0.405 175.639 176.094 -0.082 0.000 1.053 64 V CA -0.756 61.489 62.300 -0.090 0.000 0.957 64 V CB 1.824 33.620 31.823 -0.045 0.000 1.018 64 V HN 0.263 nan 8.190 nan 0.000 0.452 65 V N 2.139 122.011 119.914 -0.070 0.000 2.777 65 V HA 0.544 4.664 4.120 0.000 0.000 0.306 65 V C -1.628 174.444 176.094 -0.036 0.000 1.112 65 V CA -0.254 62.013 62.300 -0.054 0.000 0.917 65 V CB 1.695 33.479 31.823 -0.065 0.000 1.018 65 V HN 1.207 nan 8.190 nan 0.000 0.426 66 D N 5.210 125.594 120.400 -0.026 0.000 2.192 66 D HA 0.503 5.143 4.640 0.000 0.000 0.246 66 D C 0.158 176.449 176.300 -0.016 0.000 1.042 66 D CA -0.111 53.878 54.000 -0.018 0.000 0.847 66 D CB 1.930 42.722 40.800 -0.013 0.000 1.186 66 D HN 0.862 nan 8.370 nan 0.000 0.461 67 C N 1.140 120.432 119.300 -0.013 0.000 3.692 67 C HA 0.199 4.659 4.460 0.000 0.000 0.277 67 C C 1.707 176.692 174.990 -0.008 0.000 2.095 67 C CA -0.176 58.836 59.018 -0.011 0.000 1.666 67 C CB -1.440 26.293 27.740 -0.012 0.000 3.354 67 C HN 0.487 nan 8.230 nan 0.000 0.474 68 S N 0.785 116.481 115.700 -0.008 0.000 2.537 68 S HA -0.128 4.342 4.470 0.000 0.000 0.240 68 S C 1.310 175.907 174.600 -0.005 0.000 0.981 68 S CA 1.746 59.943 58.200 -0.006 0.000 0.948 68 S CB -0.768 62.429 63.200 -0.005 0.000 0.759 68 S HN 0.666 nan 8.310 nan 0.000 0.531 69 T N 1.950 116.501 114.554 -0.005 0.000 2.812 69 T HA 0.048 4.398 4.350 0.000 0.000 0.264 69 T C 1.763 176.461 174.700 -0.004 0.000 1.042 69 T CA 1.498 63.596 62.100 -0.004 0.000 1.140 69 T CB -0.227 68.638 68.868 -0.004 0.000 0.870 69 T HN 0.543 nan 8.240 nan 0.000 0.445 70 S N -0.068 115.630 115.700 -0.004 0.000 2.526 70 S HA 0.252 4.722 4.470 0.000 0.000 0.220 70 S C 0.433 175.031 174.600 -0.003 0.000 1.017 70 S CA -0.255 57.943 58.200 -0.003 0.000 0.930 70 S CB 0.898 64.096 63.200 -0.004 0.000 0.856 70 S HN 0.168 nan 8.310 nan 0.000 0.497 71 V N 2.040 121.952 119.914 -0.004 0.000 2.260 71 V HA 0.259 4.379 4.120 0.000 0.000 0.263 71 V C 1.058 177.150 176.094 -0.003 0.000 1.036 71 V CA -0.722 61.576 62.300 -0.004 0.000 0.874 71 V CB -0.409 31.411 31.823 -0.005 0.000 1.116 71 V HN 0.637 nan 8.190 nan 0.000 0.454 72 C N 3.878 123.176 119.300 -0.003 0.000 5.884 72 C HA -0.360 4.100 4.460 0.000 0.000 0.328 72 C C 2.387 177.376 174.990 -0.003 0.000 2.433 72 C CA 2.359 61.375 59.018 -0.002 0.000 2.197 72 C CB -1.287 26.452 27.740 -0.002 0.000 3.236 72 C HN 0.919 nan 8.230 nan 0.000 0.260 73 G N 0.049 108.847 108.800 -0.003 0.000 2.739 73 G HA2 0.281 4.241 3.960 0.000 0.000 0.200 73 G HA3 0.281 4.241 3.960 0.000 0.000 0.200 73 G C 0.221 175.118 174.900 -0.004 0.000 1.069 73 G CA 1.048 46.146 45.100 -0.003 0.000 0.768 73 G HN 1.093 nan 8.290 nan 0.000 0.565 74 E N 0.817 121.015 120.200 -0.004 0.000 3.326 74 E HA -0.075 4.275 4.350 0.000 0.000 0.285 74 E C -0.011 176.585 176.600 -0.007 0.000 0.864 74 E CA 0.053 56.450 56.400 -0.006 0.000 0.984 74 E CB 0.120 29.816 29.700 -0.006 0.000 0.952 74 E HN 0.129 nan 8.360 nan 0.000 0.525 75 L N 5.004 126.222 121.223 -0.007 0.000 2.472 75 L HA 0.432 4.772 4.340 0.000 0.000 0.256 75 L C -1.882 174.981 176.870 -0.012 0.000 1.111 75 L CA -2.277 52.558 54.840 -0.008 0.000 0.800 75 L CB 0.537 42.592 42.059 -0.007 0.000 1.286 75 L HN 0.546 nan 8.230 nan 0.000 0.479 76 P HA 0.131 nan 4.420 nan 0.000 0.271 76 P C -1.512 175.776 177.300 -0.019 0.000 1.216 76 P CA 0.017 63.106 63.100 -0.017 0.000 0.776 76 P CB 0.524 32.215 31.700 -0.014 0.000 0.881 77 K N -0.066 120.317 120.400 -0.028 0.000 2.522 77 K HA 0.645 4.965 4.320 0.000 0.000 0.275 77 K C -1.470 175.102 176.600 -0.047 0.000 1.006 77 K CA -1.131 55.139 56.287 -0.030 0.000 0.890 77 K CB 0.947 33.431 32.500 -0.025 0.000 1.475 77 K HN -0.050 nan 8.250 nan 0.000 0.441 78 V N 2.377 122.266 119.914 -0.042 0.000 2.364 78 V HA 0.237 4.357 4.120 0.000 0.000 0.272 78 V C 1.283 177.327 176.094 -0.084 0.000 1.036 78 V CA -0.473 61.791 62.300 -0.059 0.000 0.880 78 V CB 0.841 32.652 31.823 -0.021 0.000 0.991 78 V HN 0.748 nan 8.190 nan 0.000 0.460 79 R N 3.107 123.494 120.500 -0.188 0.000 2.057 79 R HA 0.059 4.399 4.340 0.000 0.000 0.229 79 R C 0.055 176.293 176.300 -0.104 0.000 1.136 79 R CA 1.406 57.368 56.100 -0.230 0.000 0.952 79 R CB 0.265 30.279 30.300 -0.476 0.000 0.848 79 R HN 0.819 nan 8.270 nan 0.000 0.430 80 Y N -3.989 116.317 120.300 0.010 0.000 2.788 80 Y HA 0.480 5.030 4.550 0.000 0.000 0.335 80 Y C -1.387 174.522 175.900 0.015 0.000 1.287 80 Y CA -1.709 56.397 58.100 0.010 0.000 1.068 80 Y CB 0.776 39.240 38.460 0.007 0.000 1.340 80 Y HN -0.279 nan 8.280 nan 0.000 0.449 81 T N 2.226 116.994 114.554 0.356 0.000 2.921 81 T HA 0.498 4.848 4.350 0.000 0.000 0.297 81 T C -1.260 173.523 174.700 0.139 0.000 1.013 81 T CA -0.982 61.255 62.100 0.228 0.000 0.990 81 T CB 1.833 70.776 68.868 0.126 0.000 1.023 81 T HN 0.561 nan 8.240 nan 0.000 0.447 82 Q N 1.592 121.469 119.800 0.127 0.000 2.306 82 Q HA 0.811 5.151 4.340 0.000 0.000 0.265 82 Q C -0.361 175.684 176.000 0.076 0.000 1.022 82 Q CA -1.055 54.776 55.803 0.046 0.000 0.853 82 Q CB 2.767 31.526 28.738 0.036 0.000 1.327 82 Q HN 0.633 nan 8.270 nan 0.000 0.449 83 V N -2.293 117.651 119.914 0.051 0.000 3.158 83 V HA 0.749 4.869 4.120 0.000 0.000 0.311 83 V C -1.754 174.420 176.094 0.133 0.000 1.181 83 V CA -0.739 61.620 62.300 0.100 0.000 1.054 83 V CB 3.157 35.021 31.823 0.069 0.000 1.085 83 V HN 0.906 nan 8.190 nan 0.000 0.446 84 W N 2.774 124.074 121.300 -0.001 0.000 2.725 84 W HA 0.659 5.319 4.660 0.000 0.000 0.305 84 W C -0.641 175.854 176.519 -0.040 0.000 1.045 84 W CA -0.066 57.253 57.345 -0.044 0.000 1.202 84 W CB 1.314 30.771 29.460 -0.003 0.000 1.083 84 W HN 1.115 nan 8.180 nan 0.000 0.343 85 S N 3.491 119.340 115.700 0.248 0.000 2.608 85 S HA 0.727 5.197 4.470 0.000 0.000 0.291 85 S C -0.753 173.890 174.600 0.073 0.000 1.146 85 S CA -0.376 57.953 58.200 0.215 0.000 1.043 85 S CB 2.367 65.640 63.200 0.122 0.000 1.037 85 S HN 0.426 nan 8.310 nan 0.000 0.520 86 H N 0.514 119.692 119.070 0.180 0.000 2.600 86 H HA 0.458 5.014 4.556 0.000 0.000 0.357 86 H C -1.547 173.837 175.328 0.094 0.000 1.106 86 H CA -0.533 55.602 56.048 0.145 0.000 1.193 86 H CB 2.011 31.835 29.762 0.103 0.000 1.594 86 H HN 0.782 nan 8.280 nan 0.000 0.526 87 D N 2.961 123.471 120.400 0.183 0.000 2.408 87 D HA 0.255 4.895 4.640 0.000 0.000 0.261 87 D C -1.078 175.290 176.300 0.115 0.000 1.190 87 D CA -0.336 53.739 54.000 0.124 0.000 0.910 87 D CB 0.901 41.751 40.800 0.084 0.000 1.097 87 D HN 0.128 nan 8.370 nan 0.000 0.522 88 V N 2.971 122.953 119.914 0.114 0.000 2.481 88 V HA 0.491 4.611 4.120 0.000 0.000 0.286 88 V C 0.348 176.493 176.094 0.086 0.000 1.042 88 V CA -0.341 62.018 62.300 0.098 0.000 0.928 88 V CB 1.816 33.695 31.823 0.094 0.000 0.986 88 V HN 0.562 nan 8.190 nan 0.000 0.462 89 T N 6.453 121.053 114.554 0.078 0.000 2.791 89 T HA 0.644 4.994 4.350 0.000 0.000 0.288 89 T C -0.388 174.357 174.700 0.074 0.000 0.999 89 T CA -0.125 62.019 62.100 0.074 0.000 0.952 89 T CB 0.643 69.545 68.868 0.056 0.000 0.938 89 T HN 0.372 nan 8.240 nan 0.000 0.444 90 I N 2.801 123.429 120.570 0.095 0.000 2.433 90 I HA 0.416 4.586 4.170 0.000 0.000 0.292 90 I C -0.009 176.155 176.117 0.079 0.000 1.001 90 I CA -1.350 60.008 61.300 0.096 0.000 1.119 90 I CB 2.020 40.097 38.000 0.128 0.000 1.289 90 I HN 0.264 nan 8.210 nan 0.000 0.438 91 V N 5.161 125.102 119.914 0.046 0.000 2.614 91 V HA 0.122 4.242 4.120 0.000 0.000 0.291 91 V C 1.323 177.420 176.094 0.005 0.000 1.049 91 V CA 0.154 62.458 62.300 0.006 0.000 1.038 91 V CB 1.132 32.958 31.823 0.004 0.000 0.980 91 V HN 1.036 nan 8.190 nan 0.000 0.481 92 A N 4.613 127.390 122.820 -0.072 0.000 1.869 92 A HA -0.196 4.124 4.320 0.000 0.000 0.218 92 A C 1.462 179.048 177.584 0.004 0.000 1.203 92 A CA 2.244 54.230 52.037 -0.084 0.000 0.638 92 A CB -0.626 18.278 19.000 -0.160 0.000 0.831 92 A HN 0.972 nan 8.150 nan 0.000 0.450 93 N N 0.398 119.094 118.700 -0.006 0.000 2.597 93 N HA 0.120 4.860 4.740 0.000 0.000 0.269 93 N C -0.466 175.054 175.510 0.016 0.000 1.204 93 N CA 0.253 53.309 53.050 0.009 0.000 0.947 93 N CB -0.044 38.442 38.487 -0.002 0.000 1.258 93 N HN 0.269 nan 8.380 nan 0.000 0.508 94 S N 0.258 115.974 115.700 0.027 0.000 2.589 94 S HA 0.154 4.624 4.470 0.000 0.000 0.265 94 S C 0.535 175.150 174.600 0.024 0.000 1.342 94 S CA -0.146 58.071 58.200 0.028 0.000 1.005 94 S CB 0.624 63.847 63.200 0.038 0.000 0.909 94 S HN 0.288 nan 8.310 nan 0.000 0.555 95 T N 1.692 116.259 114.554 0.021 0.000 2.817 95 T HA 0.139 4.489 4.350 0.000 0.000 0.293 95 T C 1.424 176.135 174.700 0.018 0.000 0.964 95 T CA -0.455 61.656 62.100 0.018 0.000 1.085 95 T CB 1.032 69.909 68.868 0.016 0.000 0.921 95 T HN 0.762 nan 8.240 nan 0.000 0.502 96 E N 2.249 122.457 120.200 0.014 0.000 2.187 96 E HA -0.258 4.092 4.350 0.000 0.000 0.199 96 E C 2.031 178.638 176.600 0.011 0.000 1.004 96 E CA 1.393 57.798 56.400 0.009 0.000 0.813 96 E CB -0.028 29.674 29.700 0.003 0.000 0.736 96 E HN 0.765 nan 8.360 nan 0.000 0.468 97 A N 0.780 123.608 122.820 0.014 0.000 1.855 97 A HA -0.160 4.160 4.320 0.000 0.000 0.213 97 A C 2.326 179.925 177.584 0.026 0.000 1.195 97 A CA 1.751 53.799 52.037 0.018 0.000 0.610 97 A CB -0.916 18.094 19.000 0.016 0.000 0.837 97 A HN 0.451 nan 8.150 nan 0.000 0.444 98 S N 0.715 116.430 115.700 0.025 0.000 2.389 98 S HA -0.338 4.132 4.470 0.000 0.000 0.231 98 S C 1.984 176.607 174.600 0.038 0.000 1.052 98 S CA 1.811 60.029 58.200 0.029 0.000 1.053 98 S CB -0.664 62.551 63.200 0.026 0.000 0.886 98 S HN 0.644 nan 8.310 nan 0.000 0.456 99 R N 1.411 121.933 120.500 0.037 0.000 2.062 99 R HA 0.051 4.391 4.340 0.000 0.000 0.231 99 R C 2.653 178.991 176.300 0.064 0.000 1.136 99 R CA 1.412 57.540 56.100 0.046 0.000 0.948 99 R CB -0.470 29.849 30.300 0.032 0.000 0.845 99 R HN 0.500 nan 8.270 nan 0.000 0.430 100 K N 1.005 121.435 120.400 0.051 0.000 2.034 100 K HA -0.199 4.121 4.320 0.000 0.000 0.214 100 K C 2.169 178.844 176.600 0.125 0.000 1.051 100 K CA 2.205 58.541 56.287 0.081 0.000 0.931 100 K CB -0.083 32.447 32.500 0.050 0.000 0.715 100 K HN 0.049 nan 8.250 nan 0.000 0.446 101 S N 1.355 117.103 115.700 0.079 0.000 2.401 101 S HA -0.261 4.209 4.470 0.000 0.000 0.236 101 S C 1.765 176.409 174.600 0.073 0.000 1.058 101 S CA 1.751 59.989 58.200 0.064 0.000 1.151 101 S CB -0.720 62.506 63.200 0.043 0.000 1.049 101 S HN 0.342 nan 8.310 nan 0.000 0.432 102 L N 0.980 122.249 121.223 0.076 0.000 1.976 102 L HA -0.213 4.127 4.340 0.000 0.000 0.223 102 L C 1.986 178.912 176.870 0.093 0.000 1.081 102 L CA 2.248 57.134 54.840 0.076 0.000 0.784 102 L CB -1.377 40.732 42.059 0.082 0.000 0.896 102 L HN 0.434 nan 8.230 nan 0.000 0.438 103 Y N 0.905 121.207 120.300 0.003 0.000 1.974 103 Y HA -0.397 4.153 4.550 0.000 0.000 0.255 103 Y C 2.370 178.266 175.900 -0.007 0.000 1.125 103 Y CA 2.339 60.434 58.100 -0.008 0.000 1.085 103 Y CB -1.108 37.341 38.460 -0.018 0.000 0.957 103 Y HN 0.471 nan 8.280 nan 0.000 0.484 104 D N 0.218 120.626 120.400 0.015 0.000 2.345 104 D HA -0.303 4.337 4.640 0.000 0.000 0.190 104 D C 2.175 178.381 176.300 -0.156 0.000 1.024 104 D CA 2.405 56.343 54.000 -0.103 0.000 0.893 104 D CB -0.522 40.311 40.800 0.056 0.000 0.907 104 D HN 0.456 nan 8.370 nan 0.000 0.452 105 L N -0.138 121.034 121.223 -0.085 0.000 1.973 105 L HA -0.148 4.192 4.340 0.000 0.000 0.208 105 L C 2.571 179.382 176.870 -0.097 0.000 1.073 105 L CA 1.565 56.367 54.840 -0.064 0.000 0.746 105 L CB -1.066 40.982 42.059 -0.019 0.000 0.891 105 L HN 0.070 nan 8.230 nan 0.000 0.433 106 T N -0.297 114.198 114.554 -0.100 0.000 2.685 106 T HA -0.298 4.052 4.350 0.000 0.000 0.268 106 T C 1.788 176.383 174.700 -0.174 0.000 1.034 106 T CA 1.845 63.891 62.100 -0.091 0.000 1.149 106 T CB -0.264 68.569 68.868 -0.059 0.000 0.860 106 T HN 0.258 nan 8.240 nan 0.000 0.449 107 K N 1.159 121.348 120.400 -0.352 0.000 1.977 107 K HA -0.213 4.107 4.320 0.000 0.000 0.218 107 K C 2.673 179.151 176.600 -0.203 0.000 1.051 107 K CA 2.178 58.225 56.287 -0.400 0.000 0.953 107 K CB -0.414 31.709 32.500 -0.629 0.000 0.727 107 K HN 0.462 nan 8.250 nan 0.000 0.445 108 S N 1.771 117.378 115.700 -0.155 0.000 2.402 108 S HA -0.142 4.328 4.470 0.000 0.000 0.229 108 S C 2.101 176.668 174.600 -0.054 0.000 1.021 108 S CA 0.959 59.109 58.200 -0.084 0.000 0.974 108 S CB -0.635 62.528 63.200 -0.061 0.000 0.800 108 S HN 0.444 nan 8.310 nan 0.000 0.484 109 L N 2.358 123.550 121.223 -0.051 0.000 1.978 109 L HA -0.115 4.225 4.340 0.000 0.000 0.218 109 L C 2.375 179.247 176.870 0.004 0.000 1.075 109 L CA 2.286 57.117 54.840 -0.016 0.000 0.767 109 L CB -1.539 40.517 42.059 -0.006 0.000 0.890 109 L HN 0.343 nan 8.230 nan 0.000 0.434 110 V N 1.031 120.944 119.914 -0.002 0.000 2.255 110 V HA -0.281 3.839 4.120 0.000 0.000 0.247 110 V C 3.036 179.139 176.094 0.015 0.000 1.051 110 V CA 1.912 64.228 62.300 0.027 0.000 1.018 110 V CB -1.505 30.305 31.823 -0.021 0.000 0.641 110 V HN 0.644 nan 8.190 nan 0.000 0.445 111 A N -0.635 122.173 122.820 -0.020 0.000 2.148 111 A HA -0.177 4.143 4.320 0.000 0.000 0.222 111 A C 1.412 178.997 177.584 0.001 0.000 1.161 111 A CA 1.517 53.544 52.037 -0.015 0.000 0.662 111 A CB -1.102 17.880 19.000 -0.031 0.000 0.799 111 A HN 0.548 nan 8.150 nan 0.000 0.466 112 T N 1.567 116.125 114.554 0.007 0.000 2.871 112 T HA 0.199 4.549 4.350 0.000 0.000 0.296 112 T C 1.651 176.362 174.700 0.019 0.000 0.998 112 T CA 0.481 62.587 62.100 0.011 0.000 1.162 112 T CB 0.914 69.790 68.868 0.014 0.000 0.947 112 T HN 0.680 nan 8.240 nan 0.000 0.536 113 S N 3.746 119.454 115.700 0.013 0.000 2.380 113 S HA -0.295 4.175 4.470 0.000 0.000 0.229 113 S C 1.814 176.424 174.600 0.017 0.000 1.043 113 S CA 1.208 59.417 58.200 0.015 0.000 1.038 113 S CB -0.455 62.751 63.200 0.009 0.000 0.872 113 S HN 0.778 nan 8.310 nan 0.000 0.456 114 Q N 0.815 120.623 119.800 0.014 0.000 2.062 114 Q HA -0.132 4.208 4.340 0.000 0.000 0.209 114 Q C 2.485 178.496 176.000 0.019 0.000 0.996 114 Q CA 2.040 57.850 55.803 0.012 0.000 0.859 114 Q CB -0.868 27.875 28.738 0.009 0.000 0.920 114 Q HN 0.581 nan 8.270 nan 0.000 0.415 115 V N 1.794 121.727 119.914 0.031 0.000 2.214 115 V HA -0.349 3.771 4.120 0.000 0.000 0.247 115 V C 2.398 178.524 176.094 0.054 0.000 1.051 115 V CA 2.481 64.810 62.300 0.049 0.000 1.003 115 V CB -1.207 30.666 31.823 0.083 0.000 0.635 115 V HN 0.575 nan 8.190 nan 0.000 0.447 116 E N 0.333 120.572 120.200 0.065 0.000 2.086 116 E HA -0.340 4.010 4.350 0.000 0.000 0.200 116 E C 1.852 178.474 176.600 0.036 0.000 1.012 116 E CA 2.064 58.503 56.400 0.065 0.000 0.812 116 E CB -0.588 29.147 29.700 0.058 0.000 0.743 116 E HN 0.584 nan 8.360 nan 0.000 0.453 117 D N 0.451 120.865 120.400 0.023 0.000 2.149 117 D HA -0.158 4.482 4.640 0.000 0.000 0.198 117 D C 2.008 178.309 176.300 0.001 0.000 0.990 117 D CA 1.224 55.230 54.000 0.011 0.000 0.839 117 D CB -0.134 40.670 40.800 0.007 0.000 0.948 117 D HN 0.235 nan 8.370 nan 0.000 0.460 118 L N 0.843 122.065 121.223 -0.001 0.000 1.948 118 L HA -0.178 4.162 4.340 0.000 0.000 0.212 118 L C 2.420 179.271 176.870 -0.032 0.000 1.074 118 L CA 1.591 56.420 54.840 -0.018 0.000 0.753 118 L CB -1.022 41.024 42.059 -0.022 0.000 0.888 118 L HN -0.113 nan 8.230 nan 0.000 0.432 119 V N -0.456 119.439 119.914 -0.032 0.000 2.278 119 V HA -0.342 3.778 4.120 0.000 0.000 0.251 119 V C 2.511 178.582 176.094 -0.037 0.000 1.062 119 V CA 2.086 64.353 62.300 -0.056 0.000 1.038 119 V CB -1.163 30.648 31.823 -0.019 0.000 0.646 119 V HN 0.446 nan 8.190 nan 0.000 0.447 120 V N 0.255 120.165 119.914 -0.006 0.000 2.346 120 V HA -0.077 4.043 4.120 0.000 0.000 0.244 120 V C 1.667 177.753 176.094 -0.014 0.000 1.037 120 V CA 1.931 64.230 62.300 -0.003 0.000 1.029 120 V CB -0.587 31.245 31.823 0.015 0.000 0.663 120 V HN 0.602 nan 8.190 nan 0.000 0.454 121 N N -0.206 118.486 118.700 -0.013 0.000 2.204 121 N HA 0.290 5.030 4.740 0.000 0.000 0.219 121 N C 0.379 175.875 175.510 -0.023 0.000 1.151 121 N CA -0.031 53.009 53.050 -0.015 0.000 0.867 121 N CB 0.971 39.453 38.487 -0.008 0.000 1.043 121 N HN 0.304 nan 8.380 nan 0.000 0.516 122 L N 0.495 121.699 121.223 -0.032 0.000 3.634 122 L HA -0.182 4.158 4.340 0.000 0.000 0.423 122 L C -0.744 176.108 176.870 -0.029 0.000 1.253 122 L CA 0.114 54.931 54.840 -0.038 0.000 0.885 122 L CB -1.871 40.163 42.059 -0.041 0.000 1.789 122 L HN -0.102 nan 8.230 nan 0.000 0.904 123 V N 0.801 120.701 119.914 -0.023 0.000 2.353 123 V HA 0.260 4.380 4.120 0.000 0.000 0.264 123 V C -1.411 174.672 176.094 -0.018 0.000 1.049 123 V CA -1.248 61.041 62.300 -0.017 0.000 0.896 123 V CB 1.101 32.917 31.823 -0.011 0.000 1.025 123 V HN 0.086 nan 8.190 nan 0.000 0.475 124 P HA -0.084 nan 4.420 nan 0.000 0.267 124 P C -0.170 177.122 177.300 -0.014 0.000 1.175 124 P CA 0.043 63.132 63.100 -0.019 0.000 0.763 124 P CB 0.347 32.037 31.700 -0.017 0.000 0.795 125 L N 2.234 123.449 121.223 -0.014 0.000 2.466 125 L HA 0.570 4.910 4.340 0.000 0.000 0.257 125 L C 0.981 177.847 176.870 -0.006 0.000 1.189 125 L CA 0.819 55.654 54.840 -0.009 0.000 0.813 125 L CB -0.754 41.300 42.059 -0.008 0.000 1.118 125 L HN 0.733 nan 8.230 nan 0.000 0.471 126 G N 2.434 111.232 108.800 -0.003 0.000 3.019 126 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 126 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 126 G C -0.635 174.263 174.900 -0.003 0.000 1.056 126 G CA -0.505 44.593 45.100 -0.003 0.000 0.774 126 G HN 0.707 nan 8.290 nan 0.000 0.583 127 R N 0.000 120.499 120.500 -0.002 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 127 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535