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 3bim_1_D DATA FIRST_RESID 5 DATA SEQUENCE ADSQIQFTRH ASDVLLNLNR LRSRDILTDV VIVVSREQFR AHKTVLMACS DATA SEQUENCE GLFYSIFTDQ LKRNLSVINL DPEINPEGFN ILLDFMYTSR LNLREGNIMA DATA SEQUENCE VMATAMYLQM EHVVDTCRKF IKAS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.585 177.584 0.001 0.000 1.274 5 A CA 0.000 52.037 52.037 0.000 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 D N 0.168 120.569 120.400 0.001 0.000 2.312 6 D HA 0.672 5.312 4.640 0.000 0.000 0.248 6 D C -0.134 176.167 176.300 0.003 0.000 1.086 6 D CA 1.048 55.049 54.000 0.002 0.000 0.948 6 D CB 1.412 42.212 40.800 0.001 0.000 1.162 6 D HN 0.408 nan 8.370 nan 0.000 0.446 7 S N 0.740 116.442 115.700 0.005 0.000 2.587 7 S HA 0.471 4.942 4.470 0.000 0.000 0.269 7 S C -2.281 172.326 174.600 0.012 0.000 1.154 7 S CA -0.720 57.484 58.200 0.007 0.000 0.824 7 S CB 1.287 64.492 63.200 0.009 0.000 1.118 7 S HN 0.436 nan 8.310 nan 0.000 0.462 8 Q N 2.830 122.639 119.800 0.015 0.000 2.418 8 Q HA 0.344 4.684 4.340 0.000 0.000 0.240 8 Q C -1.989 174.030 176.000 0.031 0.000 0.859 8 Q CA -0.263 55.555 55.803 0.025 0.000 0.916 8 Q CB 0.915 29.664 28.738 0.018 0.000 1.448 8 Q HN 0.795 nan 8.270 nan 0.000 0.439 9 I N 3.324 123.932 120.570 0.063 0.000 2.336 9 I HA 0.294 4.464 4.170 0.000 0.000 0.292 9 I C -0.170 176.029 176.117 0.138 0.000 0.991 9 I CA -0.661 60.674 61.300 0.058 0.000 1.227 9 I CB 1.644 39.683 38.000 0.064 0.000 1.366 9 I HN 0.433 nan 8.210 nan 0.000 0.466 10 Q N 5.816 125.656 119.800 0.067 0.000 2.340 10 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 10 Q C -1.279 174.787 176.000 0.109 0.000 0.964 10 Q CA -0.549 55.334 55.803 0.133 0.000 0.900 10 Q CB 1.362 30.140 28.738 0.067 0.000 1.228 10 Q HN 0.395 nan 8.270 nan 0.000 0.449 11 F N 1.715 121.654 119.950 -0.018 0.000 2.438 11 F HA 0.087 4.614 4.527 0.000 0.000 0.360 11 F C 1.555 177.382 175.800 0.046 0.000 1.118 11 F CA -0.352 57.656 58.000 0.013 0.000 1.164 11 F CB 0.781 39.788 39.000 0.011 0.000 1.131 11 F HN 0.595 nan 8.300 nan 0.000 0.527 12 T N -0.606 114.030 114.554 0.138 0.000 3.043 12 T HA -0.071 4.279 4.350 0.000 0.000 0.263 12 T C 1.384 176.152 174.700 0.115 0.000 1.094 12 T CA 0.375 62.536 62.100 0.101 0.000 1.127 12 T CB -0.200 68.693 68.868 0.042 0.000 0.905 12 T HN 0.616 nan 8.240 nan 0.000 0.490 13 R N 0.037 120.621 120.500 0.141 0.000 2.426 13 R HA 0.330 4.670 4.340 0.000 0.000 0.263 13 R C 1.686 178.065 176.300 0.132 0.000 0.961 13 R CA -0.033 56.135 56.100 0.112 0.000 1.086 13 R CB -0.688 29.659 30.300 0.079 0.000 1.186 13 R HN 0.470 nan 8.270 nan 0.000 0.537 14 H N 1.693 120.820 119.070 0.096 0.000 2.307 14 H HA 0.131 4.687 4.556 0.000 0.000 0.303 14 H C 2.152 177.487 175.328 0.011 0.000 1.073 14 H CA 2.010 58.090 56.048 0.053 0.000 1.338 14 H CB 0.046 29.831 29.762 0.037 0.000 1.389 14 H HN 0.254 nan 8.280 nan 0.000 0.503 15 A N -0.268 122.534 122.820 -0.030 0.000 1.948 15 A HA -0.247 4.073 4.320 0.000 0.000 0.220 15 A C 2.622 180.127 177.584 -0.133 0.000 1.177 15 A CA 2.136 54.112 52.037 -0.101 0.000 0.636 15 A CB -1.285 17.712 19.000 -0.005 0.000 0.815 15 A HN 0.526 nan 8.150 nan 0.000 0.449 16 S N -0.732 114.924 115.700 -0.074 0.000 2.371 16 S HA -0.132 4.338 4.470 0.000 0.000 0.224 16 S C 1.629 176.184 174.600 -0.074 0.000 1.029 16 S CA 1.385 59.553 58.200 -0.054 0.000 0.978 16 S CB -0.417 62.776 63.200 -0.011 0.000 0.833 16 S HN 0.608 nan 8.310 nan 0.000 0.466 17 D N 0.746 121.089 120.400 -0.095 0.000 2.183 17 D HA -0.026 4.614 4.640 0.000 0.000 0.203 17 D C 2.066 178.278 176.300 -0.145 0.000 0.969 17 D CA 0.693 54.637 54.000 -0.093 0.000 0.842 17 D CB -0.471 40.292 40.800 -0.062 0.000 0.957 17 D HN 0.263 nan 8.370 nan 0.000 0.484 18 V N 1.242 121.000 119.914 -0.261 0.000 2.255 18 V HA -0.232 3.888 4.120 0.000 0.000 0.247 18 V C 2.543 178.555 176.094 -0.137 0.000 1.051 18 V CA 1.151 63.308 62.300 -0.237 0.000 1.018 18 V CB -0.494 31.135 31.823 -0.324 0.000 0.641 18 V HN 0.124 nan 8.190 nan 0.000 0.445 19 L N -0.460 120.689 121.223 -0.124 0.000 2.012 19 L HA -0.180 4.160 4.340 0.000 0.000 0.210 19 L C 2.253 179.112 176.870 -0.019 0.000 1.073 19 L CA 1.970 56.760 54.840 -0.083 0.000 0.748 19 L CB -0.715 41.287 42.059 -0.096 0.000 0.891 19 L HN 0.336 nan 8.230 nan 0.000 0.431 20 L N -0.279 120.927 121.223 -0.028 0.000 2.013 20 L HA -0.262 4.078 4.340 0.000 0.000 0.212 20 L C 2.222 179.097 176.870 0.009 0.000 1.073 20 L CA 1.949 56.787 54.840 -0.002 0.000 0.753 20 L CB -0.935 41.116 42.059 -0.012 0.000 0.890 20 L HN 0.354 nan 8.230 nan 0.000 0.432 21 N N -0.477 118.214 118.700 -0.015 0.000 2.244 21 N HA -0.124 4.616 4.740 0.000 0.000 0.183 21 N C 1.892 177.410 175.510 0.014 0.000 1.016 21 N CA 1.558 54.601 53.050 -0.010 0.000 0.866 21 N CB -0.337 38.129 38.487 -0.036 0.000 0.980 21 N HN 0.395 nan 8.380 nan 0.000 0.430 22 L N 0.726 121.962 121.223 0.021 0.000 2.046 22 L HA -0.129 4.211 4.340 0.000 0.000 0.208 22 L C 2.127 179.161 176.870 0.273 0.000 1.077 22 L CA 0.993 55.890 54.840 0.095 0.000 0.747 22 L CB -0.455 41.633 42.059 0.048 0.000 0.896 22 L HN 0.285 nan 8.230 nan 0.000 0.432 23 N N -0.148 118.702 118.700 0.251 0.000 2.244 23 N HA -0.157 4.583 4.740 0.000 0.000 0.183 23 N C 1.939 177.465 175.510 0.026 0.000 1.016 23 N CA 0.553 53.690 53.050 0.146 0.000 0.866 23 N CB 0.229 38.796 38.487 0.134 0.000 0.980 23 N HN 0.247 nan 8.380 nan 0.000 0.430 24 R N 0.933 121.456 120.500 0.039 0.000 2.092 24 R HA -0.037 4.303 4.340 0.000 0.000 0.231 24 R C 2.299 178.615 176.300 0.027 0.000 1.119 24 R CA 0.429 56.538 56.100 0.016 0.000 0.970 24 R CB -1.117 29.190 30.300 0.013 0.000 0.864 24 R HN 0.340 nan 8.270 nan 0.000 0.440 25 L N 0.552 121.816 121.223 0.069 0.000 2.042 25 L HA -0.122 4.218 4.340 0.000 0.000 0.210 25 L C 2.939 179.885 176.870 0.126 0.000 1.076 25 L CA 1.550 56.459 54.840 0.115 0.000 0.749 25 L CB -0.470 41.672 42.059 0.139 0.000 0.893 25 L HN 0.154 nan 8.230 nan 0.000 0.432 26 R N 0.178 120.746 120.500 0.113 0.000 2.081 26 R HA -0.178 4.162 4.340 0.000 0.000 0.235 26 R C 2.548 178.766 176.300 -0.136 0.000 1.131 26 R CA 1.800 57.822 56.100 -0.130 0.000 0.960 26 R CB -0.196 29.816 30.300 -0.480 0.000 0.856 26 R HN 0.417 nan 8.270 nan 0.000 0.436 27 S N -0.252 115.389 115.700 -0.098 0.000 2.489 27 S HA -0.014 4.456 4.470 0.000 0.000 0.228 27 S C 1.535 176.107 174.600 -0.047 0.000 0.995 27 S CA 0.315 58.468 58.200 -0.079 0.000 0.934 27 S CB -0.009 63.153 63.200 -0.063 0.000 0.771 27 S HN 0.391 nan 8.310 nan 0.000 0.522 28 R N 0.602 121.086 120.500 -0.027 0.000 2.317 28 R HA 0.180 4.520 4.340 0.000 0.000 0.208 28 R C -0.082 176.207 176.300 -0.019 0.000 0.914 28 R CA 0.513 56.603 56.100 -0.017 0.000 1.060 28 R CB -0.194 30.104 30.300 -0.003 0.000 1.015 28 R HN 0.349 nan 8.270 nan 0.000 0.498 29 D N 0.742 121.120 120.400 -0.035 0.000 2.800 29 D HA -0.173 4.467 4.640 0.000 0.000 0.232 29 D C -0.941 175.356 176.300 -0.006 0.000 1.137 29 D CA 0.623 54.596 54.000 -0.045 0.000 0.718 29 D CB -1.027 39.746 40.800 -0.044 0.000 1.084 29 D HN 0.261 nan 8.370 nan 0.000 0.432 30 I N 1.029 121.623 120.570 0.040 0.000 2.325 30 I HA 0.153 4.323 4.170 0.000 0.000 0.291 30 I C 1.594 177.803 176.117 0.154 0.000 1.019 30 I CA -0.728 60.614 61.300 0.069 0.000 1.302 30 I CB 0.920 38.954 38.000 0.056 0.000 1.401 30 I HN 0.111 nan 8.210 nan 0.000 0.485 31 L N 3.663 124.946 121.223 0.100 0.000 4.491 31 L HA -0.232 4.108 4.340 0.000 0.000 0.433 31 L C 0.794 177.779 176.870 0.192 0.000 1.135 31 L CA 0.597 55.512 54.840 0.125 0.000 0.971 31 L CB -2.681 39.441 42.059 0.105 0.000 1.949 31 L HN 0.829 nan 8.230 nan 0.000 0.953 32 T N -1.858 112.721 114.554 0.042 0.000 2.946 32 T HA 0.256 4.606 4.350 0.000 0.000 0.311 32 T C 0.814 175.476 174.700 -0.063 0.000 1.063 32 T CA 0.286 62.273 62.100 -0.188 0.000 1.139 32 T CB 1.233 69.934 68.868 -0.278 0.000 0.994 32 T HN 0.373 nan 8.240 nan 0.000 0.547 33 D N 0.048 120.403 120.400 -0.075 0.000 2.527 33 D HA 0.321 4.961 4.640 0.000 0.000 0.224 33 D C -0.056 176.191 176.300 -0.087 0.000 1.217 33 D CA -0.368 53.593 54.000 -0.065 0.000 0.819 33 D CB 0.129 40.891 40.800 -0.063 0.000 1.061 33 D HN 0.515 nan 8.370 nan 0.000 0.515 34 V N 0.024 119.887 119.914 -0.085 0.000 3.120 34 V HA 0.526 4.646 4.120 0.000 0.000 0.303 34 V C -1.643 174.453 176.094 0.004 0.000 1.238 34 V CA -0.850 61.428 62.300 -0.038 0.000 1.008 34 V CB 2.533 34.317 31.823 -0.066 0.000 1.064 34 V HN -0.076 nan 8.190 nan 0.000 0.434 35 V N 6.379 126.320 119.914 0.045 0.000 2.417 35 V HA 0.554 4.674 4.120 0.000 0.000 0.291 35 V C -0.422 175.745 176.094 0.121 0.000 1.024 35 V CA -0.632 61.710 62.300 0.070 0.000 0.861 35 V CB 1.672 33.517 31.823 0.036 0.000 0.985 35 V HN 0.617 nan 8.190 nan 0.000 0.436 36 I N 5.726 126.404 120.570 0.180 0.000 2.321 36 I HA 0.391 4.561 4.170 0.000 0.000 0.291 36 I C -0.003 176.215 176.117 0.169 0.000 0.998 36 I CA -0.540 60.863 61.300 0.171 0.000 1.227 36 I CB 1.360 39.444 38.000 0.139 0.000 1.368 36 I HN 0.212 nan 8.210 nan 0.000 0.466 37 V N 7.252 127.220 119.914 0.090 0.000 2.394 37 V HA 0.462 4.582 4.120 0.000 0.000 0.282 37 V C 0.114 176.235 176.094 0.044 0.000 1.031 37 V CA -0.613 61.728 62.300 0.070 0.000 0.881 37 V CB 2.055 33.902 31.823 0.039 0.000 0.982 37 V HN 0.467 nan 8.190 nan 0.000 0.451 38 V N 3.892 123.864 119.914 0.096 0.000 2.445 38 V HA 0.468 4.588 4.120 0.000 0.000 0.283 38 V C 0.488 176.633 176.094 0.085 0.000 1.014 38 V CA 0.006 62.347 62.300 0.068 0.000 0.852 38 V CB 0.555 32.441 31.823 0.105 0.000 1.021 38 V HN 1.064 nan 8.190 nan 0.000 0.435 39 S N 3.758 119.476 115.700 0.031 0.000 4.150 39 S HA -0.334 4.136 4.470 0.000 0.000 0.551 39 S C 1.245 175.856 174.600 0.018 0.000 1.874 39 S CA 1.865 60.078 58.200 0.021 0.000 4.241 39 S CB -0.541 62.674 63.200 0.026 0.000 0.292 39 S HN 0.854 nan 8.310 nan 0.000 0.469 40 R N 2.242 122.752 120.500 0.017 0.000 2.507 40 R HA 0.395 4.735 4.340 0.000 0.000 0.298 40 R C 0.160 176.442 176.300 -0.029 0.000 0.999 40 R CA 0.032 56.129 56.100 -0.005 0.000 1.082 40 R CB 0.319 30.615 30.300 -0.007 0.000 1.246 40 R HN 0.496 nan 8.270 nan 0.000 0.553 41 E N 0.959 121.146 120.200 -0.020 0.000 2.232 41 E HA 0.281 4.631 4.350 0.000 0.000 0.264 41 E C -0.669 175.795 176.600 -0.227 0.000 0.973 41 E CA -0.549 55.761 56.400 -0.149 0.000 0.849 41 E CB 1.594 31.209 29.700 -0.141 0.000 1.198 41 E HN -0.021 nan 8.360 nan 0.000 0.407 42 Q N 1.511 121.000 119.800 -0.518 0.000 2.305 42 Q HA 0.416 4.756 4.340 0.000 0.000 0.271 42 Q C -1.524 174.129 176.000 -0.578 0.000 1.046 42 Q CA -0.551 55.047 55.803 -0.341 0.000 0.798 42 Q CB 1.802 30.433 28.738 -0.179 0.000 1.286 42 Q HN 0.351 nan 8.270 nan 0.000 0.435 43 F N 0.975 120.974 119.950 0.083 0.000 2.518 43 F HA 0.482 5.009 4.527 0.000 0.000 0.323 43 F C 0.241 176.077 175.800 0.061 0.000 1.129 43 F CA -0.879 57.190 58.000 0.115 0.000 0.920 43 F CB 1.426 40.609 39.000 0.304 0.000 1.160 43 F HN 0.169 nan 8.300 nan 0.000 0.440 44 R N 2.025 122.598 120.500 0.122 0.000 2.459 44 R HA 0.873 5.213 4.340 0.000 0.000 0.281 44 R C -0.428 175.849 176.300 -0.040 0.000 1.050 44 R CA -0.595 55.511 56.100 0.010 0.000 1.055 44 R CB 1.476 31.738 30.300 -0.064 0.000 1.045 44 R HN 0.827 nan 8.270 nan 0.000 0.495 45 A N 1.553 124.313 122.820 -0.100 0.000 2.557 45 A HA 0.473 4.793 4.320 0.000 0.000 0.292 45 A C -1.640 175.805 177.584 -0.231 0.000 1.139 45 A CA -0.866 51.099 52.037 -0.119 0.000 0.665 45 A CB 1.180 20.223 19.000 0.071 0.000 1.285 45 A HN 0.828 nan 8.150 nan 0.000 0.433 46 H N 0.772 119.913 119.070 0.117 0.000 2.504 46 H HA 0.380 4.936 4.556 0.000 0.000 0.322 46 H C 0.724 175.994 175.328 -0.097 0.000 1.055 46 H CA -0.542 55.511 56.048 0.008 0.000 1.231 46 H CB 1.637 31.435 29.762 0.061 0.000 1.417 46 H HN 0.690 nan 8.280 nan 0.000 0.472 47 K N 1.084 121.398 120.400 -0.144 0.000 2.044 47 K HA -0.202 4.118 4.320 0.000 0.000 0.210 47 K C 1.938 178.454 176.600 -0.140 0.000 1.049 47 K CA 2.190 58.253 56.287 -0.374 0.000 0.927 47 K CB -0.101 31.956 32.500 -0.738 0.000 0.713 47 K HN 0.736 nan 8.250 nan 0.000 0.443 48 T N -0.826 113.684 114.554 -0.073 0.000 2.759 48 T HA -0.119 4.231 4.350 0.000 0.000 0.269 48 T C 2.042 176.729 174.700 -0.021 0.000 1.042 48 T CA 1.347 63.432 62.100 -0.025 0.000 1.140 48 T CB -0.617 68.230 68.868 -0.036 0.000 0.864 48 T HN -0.055 nan 8.240 nan 0.000 0.455 49 V N 1.652 121.533 119.914 -0.055 0.000 2.358 49 V HA -0.035 4.086 4.120 0.000 0.000 0.246 49 V C 2.752 178.786 176.094 -0.101 0.000 1.047 49 V CA 1.312 63.515 62.300 -0.161 0.000 1.035 49 V CB -0.761 30.835 31.823 -0.378 0.000 0.658 49 V HN 0.456 nan 8.190 nan 0.000 0.452 50 L N -1.088 120.111 121.223 -0.040 0.000 2.046 50 L HA -0.223 4.117 4.340 0.000 0.000 0.208 50 L C 2.483 179.486 176.870 0.221 0.000 1.077 50 L CA 1.812 56.666 54.840 0.025 0.000 0.747 50 L CB -0.451 41.467 42.059 -0.236 0.000 0.896 50 L HN 0.319 nan 8.230 nan 0.000 0.432 51 M N -0.882 118.856 119.600 0.231 0.000 2.349 51 M HA -0.051 4.429 4.480 0.000 0.000 0.266 51 M C 2.239 178.685 176.300 0.243 0.000 1.076 51 M CA 1.284 56.781 55.300 0.329 0.000 1.126 51 M CB -0.282 32.514 32.600 0.326 0.000 1.392 51 M HN 0.235 nan 8.290 nan 0.000 0.440 52 A N -1.098 121.796 122.820 0.123 0.000 2.209 52 A HA -0.066 4.254 4.320 0.000 0.000 0.212 52 A C 1.823 179.432 177.584 0.041 0.000 1.158 52 A CA 0.920 52.991 52.037 0.057 0.000 0.742 52 A CB -0.609 18.386 19.000 -0.009 0.000 0.790 52 A HN 0.630 nan 8.150 nan 0.000 0.472 53 C N -2.242 117.108 119.300 0.083 0.000 3.449 53 C HA 0.395 4.855 4.460 0.000 0.000 0.404 53 C C 1.095 176.190 174.990 0.176 0.000 1.383 53 C CA 0.239 59.318 59.018 0.101 0.000 1.936 53 C CB -0.421 27.357 27.740 0.063 0.000 2.738 53 C HN 0.454 nan 8.230 nan 0.000 0.663 54 S N 0.313 116.149 115.700 0.227 0.000 2.502 54 S HA 0.552 5.022 4.470 0.000 0.000 0.304 54 S C 0.934 175.642 174.600 0.180 0.000 1.097 54 S CA 0.399 58.733 58.200 0.223 0.000 1.045 54 S CB 1.391 64.806 63.200 0.358 0.000 1.019 54 S HN 0.425 nan 8.310 nan 0.000 0.481 55 G N 3.299 112.150 108.800 0.084 0.000 2.403 55 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 55 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 55 G C 1.208 176.132 174.900 0.040 0.000 1.154 55 G CA 0.821 45.959 45.100 0.063 0.000 0.784 55 G HN 0.681 nan 8.290 nan 0.000 0.538 56 L N -0.426 120.730 121.223 -0.111 0.000 2.042 56 L HA 0.079 4.419 4.340 0.000 0.000 0.210 56 L C 2.512 179.238 176.870 -0.241 0.000 1.076 56 L CA 1.687 56.352 54.840 -0.291 0.000 0.749 56 L CB -0.389 41.301 42.059 -0.614 0.000 0.893 56 L HN 0.259 nan 8.230 nan 0.000 0.432 57 F N -2.542 117.395 119.950 -0.021 0.000 2.234 57 F HA -0.181 4.346 4.527 0.000 0.000 0.296 57 F C 2.280 178.087 175.800 0.013 0.000 1.089 57 F CA 1.052 59.025 58.000 -0.045 0.000 1.343 57 F CB -0.448 38.651 39.000 0.165 0.000 1.040 57 F HN 0.111 nan 8.300 nan 0.000 0.498 58 Y N 0.931 121.346 120.300 0.191 0.000 2.102 58 Y HA -0.356 4.194 4.550 0.000 0.000 0.280 58 Y C 2.481 178.414 175.900 0.054 0.000 1.178 58 Y CA 2.040 60.218 58.100 0.131 0.000 1.146 58 Y CB -0.597 37.913 38.460 0.083 0.000 0.968 58 Y HN -0.093 nan 8.280 nan 0.000 0.504 59 S N -0.034 115.700 115.700 0.056 0.000 2.406 59 S HA -0.096 4.374 4.470 0.000 0.000 0.228 59 S C 1.964 176.469 174.600 -0.158 0.000 1.020 59 S CA 1.283 59.452 58.200 -0.052 0.000 0.965 59 S CB -0.306 62.883 63.200 -0.018 0.000 0.798 59 S HN 0.454 nan 8.310 nan 0.000 0.488 60 I N 0.371 120.792 120.570 -0.249 0.000 2.202 60 I HA -0.111 4.059 4.170 0.000 0.000 0.242 60 I C 1.329 177.236 176.117 -0.351 0.000 1.091 60 I CA 1.392 62.459 61.300 -0.388 0.000 1.368 60 I CB -0.198 37.436 38.000 -0.610 0.000 1.058 60 I HN 0.238 nan 8.210 nan 0.000 0.410 61 F N -0.926 119.020 119.950 -0.006 0.000 2.797 61 F HA -0.002 4.525 4.527 0.000 0.000 0.302 61 F C 2.201 177.925 175.800 -0.126 0.000 1.130 61 F CA 0.220 58.196 58.000 -0.040 0.000 1.387 61 F CB -0.154 38.840 39.000 -0.011 0.000 1.107 61 F HN -0.077 nan 8.300 nan 0.000 0.577 62 T N -1.573 112.916 114.554 -0.109 0.000 3.014 62 T HA -0.050 4.300 4.350 0.000 0.000 0.250 62 T C 0.335 174.975 174.700 -0.100 0.000 1.060 62 T CA 0.011 61.991 62.100 -0.200 0.000 1.040 62 T CB -0.203 68.342 68.868 -0.539 0.000 0.971 62 T HN -0.002 nan 8.240 nan 0.000 0.497 63 D N 2.254 122.610 120.400 -0.074 0.000 2.401 63 D HA -0.023 4.617 4.640 0.000 0.000 0.254 63 D C 1.374 177.670 176.300 -0.007 0.000 1.192 63 D CA -0.074 53.903 54.000 -0.038 0.000 0.885 63 D CB 0.978 41.752 40.800 -0.043 0.000 1.147 63 D HN 0.258 nan 8.370 nan 0.000 0.478 64 Q N 4.699 124.498 119.800 -0.002 0.000 2.436 64 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 64 Q C 1.133 177.145 176.000 0.019 0.000 0.965 64 Q CA 0.710 56.519 55.803 0.011 0.000 0.910 64 Q CB -0.100 28.642 28.738 0.006 0.000 0.980 64 Q HN 0.686 nan 8.270 nan 0.000 0.491 65 L N -0.155 121.077 121.223 0.015 0.000 2.478 65 L HA 0.027 4.367 4.340 0.000 0.000 0.223 65 L C 1.823 178.715 176.870 0.035 0.000 1.140 65 L CA 0.843 55.695 54.840 0.020 0.000 0.842 65 L CB -0.024 42.042 42.059 0.012 0.000 0.953 65 L HN 0.123 nan 8.230 nan 0.000 0.452 66 K N -0.905 119.523 120.400 0.047 0.000 2.464 66 K HA 0.095 4.415 4.320 0.000 0.000 0.206 66 K C 1.875 178.585 176.600 0.184 0.000 1.186 66 K CA -0.305 56.033 56.287 0.085 0.000 0.990 66 K CB 0.431 32.947 32.500 0.027 0.000 1.003 66 K HN -0.009 nan 8.250 nan 0.000 0.562 67 R N 1.558 122.146 120.500 0.148 0.000 2.153 67 R HA -0.157 4.183 4.340 0.000 0.000 0.252 67 R C 0.442 176.830 176.300 0.147 0.000 1.158 67 R CA 1.649 57.855 56.100 0.176 0.000 0.975 67 R CB 0.033 30.379 30.300 0.078 0.000 0.871 67 R HN 0.150 nan 8.270 nan 0.000 0.450 68 N N -0.182 118.581 118.700 0.104 0.000 2.238 68 N HA 0.062 4.802 4.740 0.000 0.000 0.235 68 N C -0.841 174.708 175.510 0.064 0.000 1.209 68 N CA -0.242 52.840 53.050 0.053 0.000 0.879 68 N CB 0.569 39.075 38.487 0.032 0.000 1.136 68 N HN 0.003 nan 8.380 nan 0.000 0.517 69 L N 1.699 122.992 121.223 0.117 0.000 2.485 69 L HA 0.036 4.376 4.340 0.000 0.000 0.275 69 L C 1.676 178.607 176.870 0.102 0.000 1.207 69 L CA 0.607 55.517 54.840 0.118 0.000 0.855 69 L CB 0.758 42.915 42.059 0.164 0.000 1.114 69 L HN 0.142 nan 8.230 nan 0.000 0.485 70 S N 1.490 117.230 115.700 0.067 0.000 2.539 70 S HA 0.242 4.712 4.470 0.000 0.000 0.221 70 S C 0.145 174.781 174.600 0.059 0.000 0.987 70 S CA -0.379 57.846 58.200 0.040 0.000 0.929 70 S CB 0.310 63.519 63.200 0.015 0.000 0.832 70 S HN 0.225 nan 8.310 nan 0.000 0.492 71 V N 2.793 122.757 119.914 0.084 0.000 2.588 71 V HA 0.580 4.700 4.120 0.000 0.000 0.304 71 V C -1.024 175.146 176.094 0.126 0.000 1.042 71 V CA -0.792 61.562 62.300 0.089 0.000 0.877 71 V CB 1.778 33.636 31.823 0.058 0.000 0.996 71 V HN 0.346 nan 8.190 nan 0.000 0.425 72 I N 3.753 124.413 120.570 0.150 0.000 2.466 72 I HA 0.436 4.606 4.170 0.000 0.000 0.289 72 I C -0.418 175.767 176.117 0.113 0.000 1.026 72 I CA -0.579 60.814 61.300 0.156 0.000 1.078 72 I CB 2.227 40.380 38.000 0.256 0.000 1.249 72 I HN 0.600 nan 8.210 nan 0.000 0.429 73 N N 6.863 125.608 118.700 0.075 0.000 2.422 73 N HA 0.444 5.184 4.740 0.000 0.000 0.266 73 N C -0.360 175.175 175.510 0.043 0.000 1.007 73 N CA -0.521 52.557 53.050 0.047 0.000 0.941 73 N CB 2.257 40.763 38.487 0.031 0.000 1.115 73 N HN 0.412 nan 8.380 nan 0.000 0.492 74 L N 0.788 122.024 121.223 0.020 0.000 2.466 74 L HA 0.115 4.455 4.340 0.000 0.000 0.257 74 L C 0.897 177.760 176.870 -0.011 0.000 1.189 74 L CA -0.507 54.354 54.840 0.035 0.000 0.813 74 L CB 0.346 42.387 42.059 -0.030 0.000 1.118 74 L HN 0.473 nan 8.230 nan 0.000 0.471 75 D N 2.123 122.514 120.400 -0.015 0.000 2.648 75 D HA -0.067 4.573 4.640 0.000 0.000 0.229 75 D C -1.421 174.795 176.300 -0.140 0.000 1.119 75 D CA -0.657 53.285 54.000 -0.097 0.000 0.850 75 D CB 0.850 41.538 40.800 -0.187 0.000 1.169 75 D HN 0.229 nan 8.370 nan 0.000 0.489 76 P HA -0.178 nan 4.420 nan 0.000 0.220 76 P C 0.763 178.013 177.300 -0.084 0.000 1.144 76 P CA 0.916 63.977 63.100 -0.065 0.000 0.800 76 P CB 0.258 31.934 31.700 -0.040 0.000 0.772 77 E N -0.915 119.212 120.200 -0.122 0.000 2.427 77 E HA 0.007 4.357 4.350 0.000 0.000 0.196 77 E C 0.763 177.269 176.600 -0.156 0.000 1.028 77 E CA 0.114 56.439 56.400 -0.124 0.000 0.864 77 E CB -0.420 29.200 29.700 -0.134 0.000 0.813 77 E HN 0.149 nan 8.360 nan 0.000 0.514 78 I N 1.716 122.158 120.570 -0.213 0.000 2.474 78 I HA 0.041 4.211 4.170 0.000 0.000 0.287 78 I C 0.568 176.643 176.117 -0.070 0.000 1.048 78 I CA -0.250 60.926 61.300 -0.206 0.000 1.383 78 I CB 0.501 38.305 38.000 -0.327 0.000 1.412 78 I HN 0.046 nan 8.210 nan 0.000 0.531 79 N N 8.234 126.923 118.700 -0.019 0.000 2.422 79 N HA 0.177 4.918 4.740 0.000 0.000 0.264 79 N C -2.011 173.564 175.510 0.108 0.000 1.063 79 N CA -1.341 51.731 53.050 0.037 0.000 0.959 79 N CB 2.182 40.685 38.487 0.027 0.000 1.087 79 N HN 0.200 nan 8.380 nan 0.000 0.483 80 P HA -0.170 nan 4.420 nan 0.000 0.216 80 P C 0.995 178.453 177.300 0.262 0.000 1.153 80 P CA 1.234 64.515 63.100 0.303 0.000 0.858 80 P CB 0.287 32.184 31.700 0.328 0.000 0.789 81 E N -0.431 119.870 120.200 0.169 0.000 2.051 81 E HA -0.136 4.214 4.350 0.000 0.000 0.192 81 E C 2.230 178.868 176.600 0.063 0.000 0.991 81 E CA 1.422 57.893 56.400 0.118 0.000 0.799 81 E CB -0.959 28.791 29.700 0.082 0.000 0.748 81 E HN 0.137 nan 8.360 nan 0.000 0.449 82 G N 0.516 109.351 108.800 0.059 0.000 2.440 82 G HA2 -0.306 3.655 3.960 0.000 0.000 0.218 82 G HA3 -0.306 3.655 3.960 0.000 0.000 0.218 82 G C 1.372 176.283 174.900 0.019 0.000 1.154 82 G CA 0.765 45.884 45.100 0.032 0.000 0.767 82 G HN 0.369 nan 8.290 nan 0.000 0.552 83 F N 1.796 121.691 119.950 -0.091 0.000 2.102 83 F HA -0.100 4.427 4.527 0.000 0.000 0.298 83 F C 2.384 178.004 175.800 -0.299 0.000 1.105 83 F CA 1.808 59.697 58.000 -0.185 0.000 1.239 83 F CB -0.374 38.461 39.000 -0.274 0.000 0.991 83 F HN 0.195 nan 8.300 nan 0.000 0.474 84 N N 0.784 119.264 118.700 -0.367 0.000 2.104 84 N HA -0.232 4.508 4.740 0.000 0.000 0.190 84 N C 2.042 177.436 175.510 -0.192 0.000 1.024 84 N CA 1.974 54.845 53.050 -0.299 0.000 0.853 84 N CB -0.268 38.270 38.487 0.086 0.000 1.008 84 N HN 0.402 nan 8.380 nan 0.000 0.424 85 I N 0.804 121.304 120.570 -0.118 0.000 2.315 85 I HA -0.225 3.945 4.170 0.000 0.000 0.248 85 I C 2.100 178.182 176.117 -0.058 0.000 1.117 85 I CA 0.629 61.891 61.300 -0.062 0.000 1.404 85 I CB -0.035 37.937 38.000 -0.047 0.000 1.071 85 I HN 0.150 nan 8.210 nan 0.000 0.419 86 L N -0.444 120.693 121.223 -0.143 0.000 2.109 86 L HA -0.173 4.167 4.340 0.000 0.000 0.207 86 L C 2.416 179.244 176.870 -0.071 0.000 1.086 86 L CA 0.692 55.496 54.840 -0.059 0.000 0.760 86 L CB -0.393 41.618 42.059 -0.080 0.000 0.910 86 L HN 0.237 nan 8.230 nan 0.000 0.437 87 L N -0.175 120.830 121.223 -0.365 0.000 2.017 87 L HA -0.229 4.111 4.340 0.000 0.000 0.208 87 L C 2.069 178.954 176.870 0.025 0.000 1.073 87 L CA 1.898 56.590 54.840 -0.247 0.000 0.745 87 L CB -0.646 41.127 42.059 -0.477 0.000 0.894 87 L HN 0.196 nan 8.230 nan 0.000 0.432 88 D N -0.829 119.569 120.400 -0.003 0.000 2.123 88 D HA -0.269 4.371 4.640 0.000 0.000 0.196 88 D C 2.034 178.394 176.300 0.101 0.000 0.992 88 D CA 1.721 55.758 54.000 0.061 0.000 0.833 88 D CB -0.354 40.471 40.800 0.042 0.000 0.954 88 D HN 0.446 nan 8.370 nan 0.000 0.455 89 F N 1.195 121.130 119.950 -0.024 0.000 2.095 89 F HA -0.185 4.342 4.527 0.000 0.000 0.298 89 F C 2.324 178.128 175.800 0.007 0.000 1.104 89 F CA 1.334 59.322 58.000 -0.020 0.000 1.232 89 F CB -0.421 38.545 39.000 -0.057 0.000 0.987 89 F HN -0.143 nan 8.300 nan 0.000 0.475 90 M N -1.273 118.120 119.600 -0.345 0.000 2.149 90 M HA -0.266 4.214 4.480 0.000 0.000 0.261 90 M C 1.644 177.705 176.300 -0.399 0.000 1.064 90 M CA 1.894 56.926 55.300 -0.446 0.000 1.102 90 M CB -0.706 31.773 32.600 -0.203 0.000 1.369 90 M HN 0.203 nan 8.290 nan 0.000 0.408 91 Y N -0.780 119.393 120.300 -0.212 0.000 2.466 91 Y HA 0.003 4.553 4.550 0.000 0.000 0.272 91 Y C 2.337 178.161 175.900 -0.127 0.000 1.169 91 Y CA 1.073 59.093 58.100 -0.132 0.000 1.285 91 Y CB 0.189 38.611 38.460 -0.063 0.000 1.078 91 Y HN 0.356 nan 8.280 nan 0.000 0.523 92 T N -7.761 106.769 114.554 -0.040 0.000 3.010 92 T HA 0.196 4.546 4.350 0.000 0.000 0.253 92 T C 1.040 175.700 174.700 -0.068 0.000 0.939 92 T CA 0.593 62.679 62.100 -0.023 0.000 0.910 92 T CB 0.025 68.910 68.868 0.029 0.000 1.226 92 T HN -0.047 nan 8.240 nan 0.000 0.508 93 S N 0.043 115.626 115.700 -0.195 0.000 2.488 93 S HA -0.132 4.338 4.470 0.000 0.000 0.258 93 S C 0.185 174.943 174.600 0.265 0.000 1.281 93 S CA 0.700 58.858 58.200 -0.070 0.000 1.334 93 S CB -1.056 62.148 63.200 0.007 0.000 1.647 93 S HN 0.735 nan 8.310 nan 0.000 0.635 94 R N 0.663 121.306 120.500 0.238 0.000 2.255 94 R HA 0.621 4.961 4.340 0.000 0.000 0.326 94 R C -0.675 175.774 176.300 0.248 0.000 0.986 94 R CA -0.386 55.839 56.100 0.209 0.000 0.847 94 R CB 0.969 31.327 30.300 0.096 0.000 1.111 94 R HN 0.197 nan 8.270 nan 0.000 0.452 95 L N 3.611 124.890 121.223 0.093 0.000 2.264 95 L HA 0.360 4.700 4.340 0.000 0.000 0.287 95 L C -0.970 175.825 176.870 -0.125 0.000 1.039 95 L CA -0.105 54.681 54.840 -0.091 0.000 0.829 95 L CB 0.845 42.680 42.059 -0.373 0.000 1.211 95 L HN 0.576 nan 8.230 nan 0.000 0.427 96 N N 5.819 124.470 118.700 -0.081 0.000 2.462 96 N HA 0.518 5.258 4.740 0.000 0.000 0.242 96 N C -1.207 174.238 175.510 -0.108 0.000 1.010 96 N CA -0.347 52.653 53.050 -0.084 0.000 0.939 96 N CB 0.861 39.330 38.487 -0.031 0.000 1.127 96 N HN 0.482 nan 8.380 nan 0.000 0.509 97 L N 2.080 123.207 121.223 -0.160 0.000 2.342 97 L HA 0.621 4.961 4.340 0.000 0.000 0.271 97 L C 0.192 177.022 176.870 -0.067 0.000 1.008 97 L CA -0.844 53.904 54.840 -0.152 0.000 0.818 97 L CB 1.855 43.727 42.059 -0.311 0.000 1.296 97 L HN 0.366 nan 8.230 nan 0.000 0.427 98 R N 0.541 121.035 120.500 -0.010 0.000 2.808 98 R HA 0.267 4.607 4.340 0.000 0.000 0.272 98 R C 0.196 176.533 176.300 0.062 0.000 0.995 98 R CA -0.824 55.298 56.100 0.036 0.000 0.917 98 R CB 2.213 32.527 30.300 0.024 0.000 1.217 98 R HN 0.592 nan 8.270 nan 0.000 0.471 99 E N 0.532 120.778 120.200 0.078 0.000 2.171 99 E HA -0.175 4.175 4.350 0.000 0.000 0.197 99 E C 1.300 177.925 176.600 0.042 0.000 0.997 99 E CA 1.602 58.041 56.400 0.066 0.000 0.810 99 E CB 0.013 29.744 29.700 0.051 0.000 0.738 99 E HN 0.785 nan 8.360 nan 0.000 0.467 100 G N 0.544 109.364 108.800 0.033 0.000 3.233 100 G HA2 -0.078 3.882 3.960 0.000 0.000 0.227 100 G HA3 -0.078 3.882 3.960 0.000 0.000 0.227 100 G C 0.689 175.602 174.900 0.021 0.000 1.175 100 G CA 0.242 45.357 45.100 0.025 0.000 0.781 100 G HN 0.267 nan 8.290 nan 0.000 0.542 101 N N -0.817 117.895 118.700 0.021 0.000 2.011 101 N HA 0.044 4.784 4.740 0.000 0.000 0.228 101 N C 1.324 176.839 175.510 0.007 0.000 1.378 101 N CA -0.265 52.793 53.050 0.014 0.000 0.852 101 N CB -0.274 38.220 38.487 0.011 0.000 1.111 101 N HN 0.098 nan 8.380 nan 0.000 0.497 102 I N 0.869 121.449 120.570 0.017 0.000 2.264 102 I HA -0.069 4.101 4.170 0.000 0.000 0.248 102 I C 1.879 178.001 176.117 0.009 0.000 1.111 102 I CA 1.446 62.755 61.300 0.016 0.000 1.382 102 I CB 0.016 38.058 38.000 0.070 0.000 1.060 102 I HN 0.148 nan 8.210 nan 0.000 0.418 103 M N -0.268 119.341 119.600 0.014 0.000 2.200 103 M HA -0.068 4.412 4.480 0.000 0.000 0.265 103 M C 2.352 178.654 176.300 0.003 0.000 1.066 103 M CA 1.466 56.771 55.300 0.009 0.000 1.127 103 M CB -0.460 32.146 32.600 0.010 0.000 1.379 103 M HN 0.401 nan 8.290 nan 0.000 0.420 104 A N 0.019 122.841 122.820 0.003 0.000 1.933 104 A HA -0.096 4.224 4.320 0.000 0.000 0.218 104 A C 2.211 179.796 177.584 0.001 0.000 1.175 104 A CA 1.466 53.505 52.037 0.004 0.000 0.628 104 A CB -0.951 18.055 19.000 0.010 0.000 0.814 104 A HN 0.287 nan 8.150 nan 0.000 0.444 105 V N -0.210 119.697 119.914 -0.011 0.000 2.343 105 V HA -0.323 3.797 4.120 0.000 0.000 0.247 105 V C 2.572 178.645 176.094 -0.034 0.000 1.051 105 V CA 2.322 64.603 62.300 -0.031 0.000 1.036 105 V CB -0.664 31.121 31.823 -0.064 0.000 0.654 105 V HN 0.725 nan 8.190 nan 0.000 0.451 106 M N 0.002 119.585 119.600 -0.028 0.000 2.099 106 M HA -0.130 4.350 4.480 0.000 0.000 0.262 106 M C 2.227 178.527 176.300 -0.000 0.000 1.067 106 M CA 2.143 57.428 55.300 -0.024 0.000 1.124 106 M CB -0.310 32.281 32.600 -0.014 0.000 1.353 106 M HN 0.326 nan 8.290 nan 0.000 0.410 107 A N -0.159 122.666 122.820 0.008 0.000 1.917 107 A HA -0.185 4.135 4.320 0.000 0.000 0.219 107 A C 2.045 179.659 177.584 0.049 0.000 1.182 107 A CA 2.469 54.517 52.037 0.019 0.000 0.633 107 A CB -1.317 17.684 19.000 0.001 0.000 0.819 107 A HN 0.615 nan 8.150 nan 0.000 0.448 108 T N -0.067 114.519 114.554 0.053 0.000 2.812 108 T HA 0.115 4.465 4.350 0.000 0.000 0.264 108 T C 2.227 177.017 174.700 0.149 0.000 1.042 108 T CA 1.280 63.450 62.100 0.117 0.000 1.140 108 T CB -0.380 68.553 68.868 0.108 0.000 0.870 108 T HN 0.591 nan 8.240 nan 0.000 0.445 109 A N 1.416 124.276 122.820 0.065 0.000 1.933 109 A HA -0.022 4.298 4.320 0.000 0.000 0.218 109 A C 2.309 179.923 177.584 0.051 0.000 1.175 109 A CA 1.344 53.403 52.037 0.035 0.000 0.628 109 A CB -0.680 18.288 19.000 -0.054 0.000 0.814 109 A HN 0.438 nan 8.150 nan 0.000 0.444 110 M N -2.250 117.385 119.600 0.059 0.000 2.067 110 M HA -0.150 4.330 4.480 0.000 0.000 0.260 110 M C 2.274 178.629 176.300 0.092 0.000 1.069 110 M CA 2.132 57.468 55.300 0.060 0.000 1.117 110 M CB -0.591 32.043 32.600 0.056 0.000 1.334 110 M HN 0.590 nan 8.290 nan 0.000 0.407 111 Y N 1.144 121.432 120.300 -0.019 0.000 2.207 111 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 111 Y C 1.640 177.503 175.900 -0.061 0.000 1.156 111 Y CA 1.529 59.606 58.100 -0.038 0.000 1.182 111 Y CB -0.211 38.228 38.460 -0.035 0.000 0.979 111 Y HN 0.116 nan 8.280 nan 0.000 0.521 112 L N 0.701 121.908 121.223 -0.027 0.000 2.612 112 L HA 0.019 4.359 4.340 0.000 0.000 0.230 112 L C 0.248 177.069 176.870 -0.083 0.000 1.140 112 L CA 0.363 55.111 54.840 -0.153 0.000 0.896 112 L CB -0.592 41.495 42.059 0.047 0.000 1.065 112 L HN 0.230 nan 8.230 nan 0.000 0.447 113 Q N 0.181 119.951 119.800 -0.051 0.000 2.453 113 Q HA -0.205 4.135 4.340 0.000 0.000 0.330 113 Q C -0.196 175.833 176.000 0.048 0.000 1.417 113 Q CA 0.701 56.496 55.803 -0.013 0.000 0.902 113 Q CB -1.434 27.277 28.738 -0.044 0.000 1.154 113 Q HN 0.518 nan 8.270 nan 0.000 0.395 114 M N 0.116 119.759 119.600 0.072 0.000 2.808 114 M HA 0.157 4.637 4.480 0.000 0.000 0.225 114 M C 0.745 177.101 176.300 0.093 0.000 1.103 114 M CA -0.266 55.114 55.300 0.134 0.000 0.982 114 M CB 0.838 33.512 32.600 0.124 0.000 1.314 114 M HN 0.067 nan 8.290 nan 0.000 0.505 115 E N 0.959 121.242 120.200 0.138 0.000 2.204 115 E HA -0.189 4.161 4.350 0.000 0.000 0.194 115 E C 2.088 178.744 176.600 0.093 0.000 0.989 115 E CA 1.568 58.019 56.400 0.084 0.000 0.824 115 E CB 0.095 29.836 29.700 0.069 0.000 0.756 115 E HN 0.637 nan 8.360 nan 0.000 0.477 116 H N -1.109 117.962 119.070 0.001 0.000 2.423 116 H HA -0.019 4.537 4.556 0.000 0.000 0.297 116 H C 1.915 177.216 175.328 -0.046 0.000 1.075 116 H CA 1.323 57.367 56.048 -0.007 0.000 1.342 116 H CB -0.789 28.982 29.762 0.014 0.000 1.395 116 H HN 0.081 nan 8.280 nan 0.000 0.530 117 V N 1.395 120.895 119.914 -0.690 0.000 2.358 117 V HA -0.212 3.908 4.120 0.000 0.000 0.246 117 V C 3.085 179.017 176.094 -0.269 0.000 1.047 117 V CA 1.372 63.336 62.300 -0.561 0.000 1.035 117 V CB -0.611 30.836 31.823 -0.628 0.000 0.658 117 V HN 0.256 nan 8.190 nan 0.000 0.452 118 V N 0.302 120.120 119.914 -0.159 0.000 2.282 118 V HA -0.305 3.815 4.120 0.000 0.000 0.249 118 V C 2.304 178.369 176.094 -0.049 0.000 1.057 118 V CA 2.350 64.603 62.300 -0.077 0.000 1.032 118 V CB -0.745 31.059 31.823 -0.031 0.000 0.645 118 V HN 0.558 nan 8.190 nan 0.000 0.447 119 D N -0.238 120.143 120.400 -0.032 0.000 2.117 119 D HA -0.125 4.515 4.640 0.000 0.000 0.197 119 D C 2.302 178.599 176.300 -0.005 0.000 0.987 119 D CA 1.806 55.804 54.000 -0.004 0.000 0.829 119 D CB -0.409 40.404 40.800 0.021 0.000 0.961 119 D HN 0.417 nan 8.370 nan 0.000 0.460 120 T N 0.350 114.880 114.554 -0.040 0.000 2.746 120 T HA -0.146 4.204 4.350 0.000 0.000 0.267 120 T C 2.252 176.953 174.700 0.002 0.000 1.039 120 T CA 0.903 62.983 62.100 -0.033 0.000 1.142 120 T CB -0.475 68.326 68.868 -0.112 0.000 0.866 120 T HN 0.224 nan 8.240 nan 0.000 0.444 121 C N 1.105 120.380 119.300 -0.042 0.000 2.418 121 C HA -0.037 4.423 4.460 0.000 0.000 0.280 121 C C 2.845 177.876 174.990 0.069 0.000 1.223 121 C CA 0.453 59.477 59.018 0.010 0.000 1.736 121 C CB -0.988 26.730 27.740 -0.037 0.000 2.056 121 C HN 0.544 nan 8.230 nan 0.000 0.459 122 R N 0.773 121.291 120.500 0.030 0.000 2.162 122 R HA -0.260 4.080 4.340 0.000 0.000 0.245 122 R C 2.294 178.617 176.300 0.038 0.000 1.129 122 R CA 2.172 58.289 56.100 0.029 0.000 0.940 122 R CB -0.480 29.829 30.300 0.014 0.000 0.875 122 R HN 0.557 nan 8.270 nan 0.000 0.437 123 K N -0.377 120.051 120.400 0.047 0.000 2.209 123 K HA -0.158 4.162 4.320 0.000 0.000 0.204 123 K C 1.398 178.037 176.600 0.064 0.000 1.048 123 K CA 1.038 57.352 56.287 0.046 0.000 0.940 123 K CB -0.064 32.465 32.500 0.049 0.000 0.729 123 K HN 0.117 nan 8.250 nan 0.000 0.451 124 F N 0.823 120.756 119.950 -0.029 0.000 2.731 124 F HA 0.207 4.734 4.527 0.000 0.000 0.304 124 F C 0.336 176.122 175.800 -0.024 0.000 1.133 124 F CA 0.010 57.993 58.000 -0.028 0.000 1.380 124 F CB 0.334 39.311 39.000 -0.038 0.000 1.079 124 F HN -0.094 nan 8.300 nan 0.000 0.550 125 I N 0.460 121.004 120.570 -0.043 0.000 3.801 125 I HA 0.046 4.216 4.170 0.000 0.000 0.338 125 I C 1.211 177.260 176.117 -0.113 0.000 1.513 125 I CA -0.242 61.005 61.300 -0.089 0.000 1.197 125 I CB -0.339 37.648 38.000 -0.022 0.000 1.300 125 I HN -0.028 nan 8.210 nan 0.000 0.433 126 K N 2.147 122.440 120.400 -0.178 0.000 2.011 126 K HA 0.192 4.512 4.320 0.000 0.000 0.216 126 K C 1.091 177.595 176.600 -0.159 0.000 1.026 126 K CA 0.366 56.566 56.287 -0.145 0.000 0.987 126 K CB -0.436 31.975 32.500 -0.149 0.000 0.907 126 K HN 0.264 nan 8.250 nan 0.000 0.448 127 A N 2.083 124.783 122.820 -0.200 0.000 2.532 127 A HA 0.179 4.499 4.320 0.000 0.000 0.269 127 A C 0.341 177.828 177.584 -0.162 0.000 1.079 127 A CA 1.173 53.110 52.037 -0.167 0.000 0.800 127 A CB -0.651 18.242 19.000 -0.177 0.000 1.000 127 A HN 0.477 nan 8.150 nan 0.000 0.522 128 S N 0.000 115.640 115.700 -0.100 0.000 2.498 128 S HA 0.000 4.470 4.470 0.000 0.000 0.327 128 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 128 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517