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_A DATA FIRST_RESID 5 DATA SEQUENCE ADSQIQFTRH ASDVLLNLNR LRSRDILTDV VIVVSREQFR AHKTVLMACS DATA SEQUENCE GLFYSIFTDQ LKRNLSVINL DPEINPEGFN ILLDFMYTSR LNLREGNIMA DATA SEQUENCE VMATAMYLQM EHVVDTCRKF IKASE 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 0.000 177.583 177.584 -0.002 0.000 1.274 5 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 5 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 6 D N 0.516 120.914 120.400 -0.002 0.000 2.253 6 D HA 0.664 5.304 4.640 -0.000 0.000 0.249 6 D C -0.307 175.992 176.300 -0.001 0.000 1.049 6 D CA 0.602 54.601 54.000 -0.001 0.000 0.929 6 D CB 1.674 42.473 40.800 -0.001 0.000 1.176 6 D HN 0.163 nan 8.370 nan 0.000 0.437 7 S N 1.112 116.813 115.700 0.001 0.000 2.615 7 S HA 0.323 4.793 4.470 -0.000 0.000 0.268 7 S C -2.050 172.554 174.600 0.006 0.000 1.146 7 S CA -0.623 57.578 58.200 0.001 0.000 0.818 7 S CB 1.623 64.823 63.200 -0.001 0.000 1.111 7 S HN 0.529 nan 8.310 nan 0.000 0.465 8 Q N 1.947 121.751 119.800 0.005 0.000 2.280 8 Q HA 0.457 4.796 4.340 -0.000 0.000 0.259 8 Q C -1.910 174.097 176.000 0.013 0.000 0.964 8 Q CA -0.312 55.500 55.803 0.015 0.000 0.844 8 Q CB 1.371 30.116 28.738 0.012 0.000 1.334 8 Q HN 0.750 nan 8.270 nan 0.000 0.423 9 I N 2.408 123.003 120.570 0.042 0.000 2.378 9 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 9 I C -0.069 176.101 176.117 0.090 0.000 0.992 9 I CA -0.597 60.708 61.300 0.008 0.000 1.154 9 I CB 1.890 39.869 38.000 -0.035 0.000 1.315 9 I HN 0.352 nan 8.210 nan 0.000 0.448 10 Q N 5.742 125.544 119.800 0.003 0.000 2.325 10 Q HA 0.416 4.756 4.340 -0.000 0.000 0.262 10 Q C -1.616 174.405 176.000 0.035 0.000 0.968 10 Q CA -0.737 55.117 55.803 0.085 0.000 0.877 10 Q CB 1.463 30.224 28.738 0.039 0.000 1.253 10 Q HN 0.438 nan 8.270 nan 0.000 0.448 11 F N 1.776 121.714 119.950 -0.021 0.000 2.371 11 F HA 0.124 4.651 4.527 -0.000 0.000 0.363 11 F C 1.645 177.468 175.800 0.038 0.000 1.122 11 F CA -0.309 57.693 58.000 0.002 0.000 1.129 11 F CB 1.512 40.505 39.000 -0.013 0.000 1.173 11 F HN 0.526 nan 8.300 nan 0.000 0.489 12 T N -0.670 113.964 114.554 0.133 0.000 3.085 12 T HA 0.005 4.355 4.350 -0.000 0.000 0.263 12 T C 1.409 176.177 174.700 0.112 0.000 1.127 12 T CA 0.752 62.910 62.100 0.095 0.000 1.103 12 T CB -0.079 68.811 68.868 0.037 0.000 0.921 12 T HN 0.544 nan 8.240 nan 0.000 0.510 13 R N -0.785 119.810 120.500 0.158 0.000 2.437 13 R HA 0.218 4.558 4.340 -0.000 0.000 0.257 13 R C 1.648 178.026 176.300 0.130 0.000 0.927 13 R CA 0.107 56.277 56.100 0.116 0.000 1.078 13 R CB -0.188 30.175 30.300 0.105 0.000 1.161 13 R HN 0.503 nan 8.270 nan 0.000 0.529 14 H N 1.783 120.900 119.070 0.079 0.000 2.293 14 H HA 0.009 4.565 4.556 -0.000 0.000 0.300 14 H C 1.964 177.289 175.328 -0.006 0.000 1.082 14 H CA 2.203 58.267 56.048 0.027 0.000 1.308 14 H CB 0.099 29.867 29.762 0.010 0.000 1.375 14 H HN 0.155 nan 8.280 nan 0.000 0.495 15 A N -0.393 122.367 122.820 -0.099 0.000 1.883 15 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 15 A C 2.684 180.172 177.584 -0.161 0.000 1.186 15 A CA 2.069 54.002 52.037 -0.172 0.000 0.624 15 A CB -1.365 17.607 19.000 -0.046 0.000 0.822 15 A HN 0.536 nan 8.150 nan 0.000 0.444 16 S N -0.653 114.996 115.700 -0.085 0.000 2.399 16 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 16 S C 1.610 176.163 174.600 -0.079 0.000 1.022 16 S CA 1.716 59.876 58.200 -0.067 0.000 0.983 16 S CB -0.474 62.712 63.200 -0.023 0.000 0.803 16 S HN 0.573 nan 8.310 nan 0.000 0.480 17 D N 0.366 120.709 120.400 -0.095 0.000 2.162 17 D HA 0.023 4.663 4.640 -0.000 0.000 0.203 17 D C 2.100 178.322 176.300 -0.130 0.000 0.967 17 D CA 0.733 54.684 54.000 -0.082 0.000 0.840 17 D CB -0.466 40.307 40.800 -0.045 0.000 0.972 17 D HN 0.261 nan 8.370 nan 0.000 0.482 18 V N 1.262 121.028 119.914 -0.246 0.000 2.287 18 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 18 V C 2.532 178.538 176.094 -0.146 0.000 1.053 18 V CA 1.177 63.334 62.300 -0.239 0.000 1.027 18 V CB -0.408 31.195 31.823 -0.366 0.000 0.646 18 V HN 0.136 nan 8.190 nan 0.000 0.447 19 L N -0.362 120.779 121.223 -0.138 0.000 2.046 19 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 19 L C 2.227 179.079 176.870 -0.029 0.000 1.077 19 L CA 1.898 56.680 54.840 -0.096 0.000 0.747 19 L CB -0.570 41.420 42.059 -0.116 0.000 0.896 19 L HN 0.367 nan 8.230 nan 0.000 0.432 20 L N -0.885 120.316 121.223 -0.036 0.000 2.083 20 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 20 L C 2.122 178.995 176.870 0.004 0.000 1.083 20 L CA 1.572 56.407 54.840 -0.007 0.000 0.752 20 L CB -0.550 41.500 42.059 -0.015 0.000 0.899 20 L HN 0.325 nan 8.230 nan 0.000 0.433 21 N N 0.136 118.826 118.700 -0.016 0.000 2.106 21 N HA -0.136 4.603 4.740 -0.000 0.000 0.188 21 N C 1.905 177.420 175.510 0.008 0.000 1.029 21 N CA 1.757 54.799 53.050 -0.013 0.000 0.848 21 N CB -0.491 37.974 38.487 -0.036 0.000 1.007 21 N HN 0.346 nan 8.380 nan 0.000 0.423 22 L N 1.190 122.419 121.223 0.010 0.000 2.051 22 L HA -0.237 4.103 4.340 -0.000 0.000 0.214 22 L C 2.174 179.190 176.870 0.243 0.000 1.076 22 L CA 1.276 56.167 54.840 0.085 0.000 0.758 22 L CB -0.574 41.517 42.059 0.052 0.000 0.890 22 L HN 0.355 nan 8.230 nan 0.000 0.433 23 N N -0.270 118.566 118.700 0.227 0.000 2.166 23 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 23 N C 2.019 177.524 175.510 -0.008 0.000 1.019 23 N CA 0.783 53.893 53.050 0.100 0.000 0.856 23 N CB 0.183 38.731 38.487 0.102 0.000 0.993 23 N HN 0.258 nan 8.380 nan 0.000 0.426 24 R N 0.941 121.452 120.500 0.017 0.000 2.075 24 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 24 R C 2.368 178.674 176.300 0.010 0.000 1.126 24 R CA 0.522 56.623 56.100 0.002 0.000 0.963 24 R CB -1.081 29.220 30.300 0.003 0.000 0.858 24 R HN 0.352 nan 8.270 nan 0.000 0.435 25 L N 0.472 121.721 121.223 0.042 0.000 2.042 25 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 25 L C 2.906 179.838 176.870 0.103 0.000 1.076 25 L CA 1.520 56.410 54.840 0.084 0.000 0.749 25 L CB -0.492 41.629 42.059 0.103 0.000 0.893 25 L HN 0.165 nan 8.230 nan 0.000 0.432 26 R N -0.287 120.261 120.500 0.081 0.000 2.066 26 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 26 R C 2.526 178.743 176.300 -0.139 0.000 1.131 26 R CA 1.812 57.837 56.100 -0.126 0.000 0.955 26 R CB -0.338 29.648 30.300 -0.522 0.000 0.851 26 R HN 0.174 nan 8.270 nan 0.000 0.432 27 S N -0.091 115.542 115.700 -0.111 0.000 2.419 27 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 27 S C 1.725 176.295 174.600 -0.051 0.000 1.016 27 S CA 0.994 59.145 58.200 -0.081 0.000 0.974 27 S CB -0.050 63.115 63.200 -0.059 0.000 0.786 27 S HN 0.422 nan 8.310 nan 0.000 0.492 28 R N 0.101 120.581 120.500 -0.034 0.000 2.300 28 R HA 0.154 4.494 4.340 -0.000 0.000 0.199 28 R C -0.073 176.212 176.300 -0.024 0.000 0.920 28 R CA 0.587 56.674 56.100 -0.022 0.000 1.046 28 R CB 0.117 30.412 30.300 -0.008 0.000 0.984 28 R HN 0.220 nan 8.270 nan 0.000 0.493 29 D N 0.284 120.661 120.400 -0.038 0.000 2.809 29 D HA -0.134 4.505 4.640 -0.000 0.000 0.234 29 D C -1.105 175.181 176.300 -0.024 0.000 1.111 29 D CA 0.570 54.538 54.000 -0.055 0.000 0.726 29 D CB -1.073 39.696 40.800 -0.052 0.000 1.089 29 D HN 0.189 nan 8.370 nan 0.000 0.436 30 I N 0.902 121.487 120.570 0.025 0.000 2.359 30 I HA 0.217 4.387 4.170 -0.000 0.000 0.294 30 I C 1.549 177.751 176.117 0.142 0.000 0.987 30 I CA -0.812 60.522 61.300 0.057 0.000 1.225 30 I CB 1.255 39.285 38.000 0.050 0.000 1.366 30 I HN 0.073 nan 8.210 nan 0.000 0.466 31 L N 3.600 124.877 121.223 0.091 0.000 4.491 31 L HA -0.214 4.126 4.340 -0.000 0.000 0.433 31 L C 0.687 177.634 176.870 0.128 0.000 1.135 31 L CA 0.710 55.619 54.840 0.114 0.000 0.971 31 L CB -2.656 39.478 42.059 0.125 0.000 1.949 31 L HN 0.847 nan 8.230 nan 0.000 0.953 32 T N -1.776 112.747 114.554 -0.052 0.000 2.908 32 T HA 0.251 4.601 4.350 -0.000 0.000 0.301 32 T C 0.868 175.497 174.700 -0.119 0.000 1.019 32 T CA 0.235 62.168 62.100 -0.277 0.000 1.152 32 T CB 1.154 69.818 68.868 -0.340 0.000 0.966 32 T HN 0.372 nan 8.240 nan 0.000 0.540 33 D N 0.593 120.921 120.400 -0.120 0.000 2.527 33 D HA 0.271 4.911 4.640 -0.000 0.000 0.224 33 D C -0.070 176.168 176.300 -0.103 0.000 1.217 33 D CA -0.352 53.597 54.000 -0.085 0.000 0.819 33 D CB 0.123 40.880 40.800 -0.070 0.000 1.061 33 D HN 0.492 nan 8.370 nan 0.000 0.515 34 V N 0.410 120.260 119.914 -0.107 0.000 2.969 34 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 34 V C -1.527 174.564 176.094 -0.005 0.000 1.192 34 V CA -0.789 61.478 62.300 -0.055 0.000 0.962 34 V CB 2.444 34.207 31.823 -0.101 0.000 1.045 34 V HN -0.028 nan 8.190 nan 0.000 0.428 35 V N 6.383 126.323 119.914 0.043 0.000 2.483 35 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 35 V C -0.517 175.655 176.094 0.129 0.000 1.035 35 V CA -0.702 61.643 62.300 0.075 0.000 0.896 35 V CB 1.687 33.537 31.823 0.045 0.000 0.986 35 V HN 0.601 nan 8.190 nan 0.000 0.447 36 I N 4.769 125.451 120.570 0.186 0.000 2.362 36 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 36 I C -0.100 176.123 176.117 0.176 0.000 0.994 36 I CA -0.600 60.807 61.300 0.179 0.000 1.158 36 I CB 1.631 39.738 38.000 0.178 0.000 1.315 36 I HN 0.293 nan 8.210 nan 0.000 0.451 37 V N 7.254 127.223 119.914 0.093 0.000 2.394 37 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 37 V C 0.081 176.198 176.094 0.039 0.000 1.031 37 V CA -0.623 61.720 62.300 0.072 0.000 0.881 37 V CB 2.049 33.896 31.823 0.040 0.000 0.982 37 V HN 0.435 nan 8.190 nan 0.000 0.451 38 V N 3.804 123.769 119.914 0.084 0.000 2.509 38 V HA 0.481 4.601 4.120 -0.000 0.000 0.289 38 V C 0.396 176.537 176.094 0.078 0.000 1.026 38 V CA 0.033 62.368 62.300 0.058 0.000 0.872 38 V CB 0.761 32.630 31.823 0.077 0.000 1.017 38 V HN 1.073 nan 8.190 nan 0.000 0.436 39 S N 3.528 119.246 115.700 0.030 0.000 4.114 39 S HA -0.292 4.178 4.470 -0.000 0.000 0.618 39 S C 1.528 176.139 174.600 0.019 0.000 1.937 39 S CA 1.682 59.895 58.200 0.022 0.000 4.228 39 S CB -0.522 62.698 63.200 0.032 0.000 0.216 39 S HN 0.833 nan 8.310 nan 0.000 0.528 40 R N 1.956 122.465 120.500 0.016 0.000 2.300 40 R HA 0.152 4.492 4.340 -0.000 0.000 0.199 40 R C -0.001 176.283 176.300 -0.026 0.000 0.920 40 R CA 0.248 56.346 56.100 -0.003 0.000 1.046 40 R CB 0.017 30.312 30.300 -0.007 0.000 0.984 40 R HN 0.525 nan 8.270 nan 0.000 0.493 41 E N 1.831 122.020 120.200 -0.018 0.000 2.349 41 E HA 0.161 4.511 4.350 -0.000 0.000 0.265 41 E C -0.302 176.180 176.600 -0.198 0.000 1.064 41 E CA -0.038 56.280 56.400 -0.137 0.000 0.886 41 E CB 1.058 30.685 29.700 -0.122 0.000 1.036 41 E HN 0.075 nan 8.360 nan 0.000 0.413 42 Q N 0.721 120.260 119.800 -0.436 0.000 2.375 42 Q HA 0.562 4.902 4.340 -0.000 0.000 0.271 42 Q C -1.234 174.392 176.000 -0.624 0.000 1.074 42 Q CA -0.576 55.030 55.803 -0.327 0.000 0.808 42 Q CB 1.818 30.463 28.738 -0.155 0.000 1.327 42 Q HN 0.341 nan 8.270 nan 0.000 0.441 43 F N 0.867 120.860 119.950 0.070 0.000 2.579 43 F HA 0.445 4.972 4.527 -0.000 0.000 0.325 43 F C -0.180 175.653 175.800 0.056 0.000 1.162 43 F CA -0.834 57.228 58.000 0.102 0.000 0.946 43 F CB 1.466 40.626 39.000 0.267 0.000 1.211 43 F HN 0.200 nan 8.300 nan 0.000 0.447 44 R N 2.228 122.800 120.500 0.120 0.000 2.457 44 R HA 0.940 5.280 4.340 -0.000 0.000 0.284 44 R C -0.422 175.848 176.300 -0.050 0.000 1.024 44 R CA -0.825 55.284 56.100 0.014 0.000 1.025 44 R CB 1.688 31.955 30.300 -0.055 0.000 1.063 44 R HN 0.776 nan 8.270 nan 0.000 0.493 45 A N 1.149 123.892 122.820 -0.129 0.000 2.483 45 A HA 0.443 4.763 4.320 -0.000 0.000 0.306 45 A C -1.730 175.681 177.584 -0.289 0.000 1.137 45 A CA -0.886 51.036 52.037 -0.191 0.000 0.626 45 A CB 0.978 20.005 19.000 0.044 0.000 1.352 45 A HN 0.819 nan 8.150 nan 0.000 0.508 46 H N 0.572 119.699 119.070 0.095 0.000 2.466 46 H HA 0.460 5.016 4.556 -0.000 0.000 0.338 46 H C 0.688 175.951 175.328 -0.109 0.000 1.091 46 H CA -0.555 55.493 56.048 -0.001 0.000 1.207 46 H CB 1.751 31.551 29.762 0.064 0.000 1.466 46 H HN 0.641 nan 8.280 nan 0.000 0.493 47 K N 0.930 121.230 120.400 -0.167 0.000 2.063 47 K HA -0.163 4.156 4.320 -0.000 0.000 0.208 47 K C 1.886 178.405 176.600 -0.134 0.000 1.048 47 K CA 1.966 57.999 56.287 -0.423 0.000 0.928 47 K CB -0.053 31.967 32.500 -0.799 0.000 0.713 47 K HN 0.737 nan 8.250 nan 0.000 0.442 48 T N -0.872 113.647 114.554 -0.058 0.000 2.788 48 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 48 T C 2.068 176.762 174.700 -0.011 0.000 1.044 48 T CA 1.171 63.269 62.100 -0.004 0.000 1.139 48 T CB -0.536 68.320 68.868 -0.020 0.000 0.867 48 T HN -0.073 nan 8.240 nan 0.000 0.454 49 V N 1.695 121.584 119.914 -0.043 0.000 2.379 49 V HA -0.013 4.107 4.120 -0.000 0.000 0.245 49 V C 2.771 178.802 176.094 -0.105 0.000 1.044 49 V CA 1.243 63.447 62.300 -0.159 0.000 1.036 49 V CB -0.773 30.814 31.823 -0.395 0.000 0.664 49 V HN 0.452 nan 8.190 nan 0.000 0.453 50 L N -0.868 120.332 121.223 -0.040 0.000 2.012 50 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 50 L C 2.582 179.599 176.870 0.245 0.000 1.073 50 L CA 1.946 56.796 54.840 0.016 0.000 0.748 50 L CB -0.607 41.287 42.059 -0.275 0.000 0.891 50 L HN 0.305 nan 8.230 nan 0.000 0.431 51 M N -0.469 119.300 119.600 0.281 0.000 2.202 51 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 51 M C 2.337 178.777 176.300 0.233 0.000 1.063 51 M CA 1.803 57.320 55.300 0.362 0.000 1.097 51 M CB -0.507 32.317 32.600 0.373 0.000 1.382 51 M HN 0.310 nan 8.290 nan 0.000 0.413 52 A N -1.179 121.709 122.820 0.114 0.000 2.119 52 A HA -0.065 4.254 4.320 -0.000 0.000 0.216 52 A C 2.037 179.642 177.584 0.035 0.000 1.152 52 A CA 0.920 52.980 52.037 0.038 0.000 0.708 52 A CB -0.575 18.409 19.000 -0.027 0.000 0.805 52 A HN 0.609 nan 8.150 nan 0.000 0.460 53 C N -1.245 118.102 119.300 0.079 0.000 2.820 53 C HA 0.385 4.845 4.460 -0.000 0.000 0.323 53 C C 1.272 176.368 174.990 0.176 0.000 1.279 53 C CA 0.451 59.534 59.018 0.108 0.000 1.790 53 C CB -0.449 27.340 27.740 0.082 0.000 2.328 53 C HN 0.534 nan 8.230 nan 0.000 0.579 54 S N -0.136 115.698 115.700 0.223 0.000 2.571 54 S HA 0.548 5.018 4.470 -0.000 0.000 0.284 54 S C 0.700 175.408 174.600 0.180 0.000 1.128 54 S CA 0.374 58.698 58.200 0.207 0.000 0.970 54 S CB 1.464 64.830 63.200 0.277 0.000 1.039 54 S HN 0.369 nan 8.310 nan 0.000 0.485 55 G N 2.942 111.792 108.800 0.083 0.000 2.408 55 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.217 55 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.217 55 G C 1.176 176.107 174.900 0.051 0.000 1.150 55 G CA 0.876 46.024 45.100 0.081 0.000 0.776 55 G HN 0.706 nan 8.290 nan 0.000 0.542 56 L N -0.067 121.089 121.223 -0.111 0.000 1.971 56 L HA -0.010 4.330 4.340 -0.000 0.000 0.215 56 L C 2.607 179.332 176.870 -0.243 0.000 1.072 56 L CA 1.863 56.524 54.840 -0.298 0.000 0.758 56 L CB -0.668 41.010 42.059 -0.636 0.000 0.889 56 L HN 0.271 nan 8.230 nan 0.000 0.433 57 F N -2.513 117.405 119.950 -0.053 0.000 2.259 57 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 57 F C 2.343 178.119 175.800 -0.040 0.000 1.088 57 F CA 1.199 59.130 58.000 -0.114 0.000 1.358 57 F CB -0.459 38.628 39.000 0.144 0.000 1.040 57 F HN 0.183 nan 8.300 nan 0.000 0.505 58 Y N 1.361 121.777 120.300 0.193 0.000 2.151 58 Y HA -0.347 4.202 4.550 -0.000 0.000 0.284 58 Y C 2.554 178.484 175.900 0.050 0.000 1.166 58 Y CA 1.878 60.061 58.100 0.138 0.000 1.163 58 Y CB -0.650 37.867 38.460 0.095 0.000 0.974 58 Y HN 0.016 nan 8.280 nan 0.000 0.511 59 S N 0.038 115.711 115.700 -0.045 0.000 2.406 59 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 59 S C 2.049 176.522 174.600 -0.212 0.000 1.020 59 S CA 1.282 59.388 58.200 -0.156 0.000 0.965 59 S CB -0.714 62.455 63.200 -0.051 0.000 0.798 59 S HN 0.528 nan 8.310 nan 0.000 0.488 60 I N 0.782 121.195 120.570 -0.262 0.000 2.099 60 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 60 I C 1.852 177.774 176.117 -0.324 0.000 1.066 60 I CA 1.707 62.790 61.300 -0.362 0.000 1.324 60 I CB -0.483 37.160 38.000 -0.595 0.000 1.037 60 I HN 0.237 nan 8.210 nan 0.000 0.401 61 F N -0.343 119.597 119.950 -0.017 0.000 2.802 61 F HA -0.041 4.486 4.527 0.000 0.000 0.300 61 F C 2.289 178.016 175.800 -0.121 0.000 1.168 61 F CA 0.328 58.307 58.000 -0.036 0.000 1.433 61 F CB -0.199 38.806 39.000 0.008 0.000 1.115 61 F HN -0.027 nan 8.300 nan 0.000 0.582 62 T N -1.730 112.745 114.554 -0.130 0.000 3.014 62 T HA -0.048 4.302 4.350 -0.000 0.000 0.250 62 T C 0.285 174.907 174.700 -0.129 0.000 1.060 62 T CA -0.046 61.920 62.100 -0.224 0.000 1.040 62 T CB -0.198 68.298 68.868 -0.620 0.000 0.971 62 T HN -0.025 nan 8.240 nan 0.000 0.497 63 D N 2.662 122.999 120.400 -0.105 0.000 2.389 63 D HA -0.036 4.604 4.640 -0.000 0.000 0.263 63 D C 1.693 177.978 176.300 -0.024 0.000 1.255 63 D CA -0.050 53.913 54.000 -0.062 0.000 0.914 63 D CB 0.855 41.614 40.800 -0.068 0.000 1.116 63 D HN 0.347 nan 8.370 nan 0.000 0.502 64 Q N 4.054 123.843 119.800 -0.017 0.000 2.308 64 Q HA -0.190 4.149 4.340 -0.000 0.000 0.209 64 Q C 1.212 177.217 176.000 0.008 0.000 0.985 64 Q CA 0.755 56.557 55.803 -0.001 0.000 0.881 64 Q CB -0.108 28.629 28.738 -0.001 0.000 0.917 64 Q HN 0.506 nan 8.270 nan 0.000 0.443 65 L N 0.508 121.734 121.223 0.004 0.000 2.179 65 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 65 L C 1.830 178.714 176.870 0.023 0.000 1.096 65 L CA 1.532 56.379 54.840 0.011 0.000 0.779 65 L CB -0.282 41.779 42.059 0.004 0.000 0.922 65 L HN 0.302 nan 8.230 nan 0.000 0.443 66 K N -1.206 119.210 120.400 0.026 0.000 2.355 66 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 66 K C 1.815 178.492 176.600 0.128 0.000 1.039 66 K CA -0.305 56.014 56.287 0.054 0.000 1.075 66 K CB 0.459 32.968 32.500 0.015 0.000 0.870 66 K HN 0.037 nan 8.250 nan 0.000 0.540 67 R N 1.717 122.288 120.500 0.118 0.000 2.139 67 R HA -0.092 4.248 4.340 -0.000 0.000 0.243 67 R C 0.663 177.047 176.300 0.140 0.000 1.145 67 R CA 1.322 57.526 56.100 0.173 0.000 0.976 67 R CB 0.014 30.370 30.300 0.092 0.000 0.866 67 R HN 0.164 nan 8.270 nan 0.000 0.449 68 N N 0.428 119.182 118.700 0.091 0.000 2.235 68 N HA 0.049 4.789 4.740 -0.000 0.000 0.209 68 N C -0.274 175.274 175.510 0.063 0.000 1.122 68 N CA -0.039 53.046 53.050 0.057 0.000 0.845 68 N CB 0.456 38.964 38.487 0.036 0.000 1.004 68 N HN 0.094 nan 8.380 nan 0.000 0.499 69 L N 0.834 122.118 121.223 0.102 0.000 2.466 69 L HA 0.120 4.460 4.340 -0.000 0.000 0.257 69 L C 1.544 178.472 176.870 0.097 0.000 1.189 69 L CA 0.589 55.489 54.840 0.099 0.000 0.813 69 L CB 1.200 43.333 42.059 0.124 0.000 1.118 69 L HN 0.088 nan 8.230 nan 0.000 0.471 70 S N -0.703 115.041 115.700 0.074 0.000 2.733 70 S HA 0.226 4.696 4.470 -0.000 0.000 0.247 70 S C -0.114 174.525 174.600 0.065 0.000 1.043 70 S CA -0.417 57.814 58.200 0.051 0.000 1.066 70 S CB 0.463 63.673 63.200 0.017 0.000 1.045 70 S HN 0.221 nan 8.310 nan 0.000 0.586 71 V N 2.994 122.958 119.914 0.082 0.000 2.604 71 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 71 V C -0.962 175.203 176.094 0.117 0.000 1.043 71 V CA -0.708 61.644 62.300 0.086 0.000 0.888 71 V CB 1.731 33.587 31.823 0.054 0.000 0.995 71 V HN 0.389 nan 8.190 nan 0.000 0.429 72 I N 3.952 124.603 120.570 0.136 0.000 2.500 72 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 72 I C -0.624 175.557 176.117 0.107 0.000 1.063 72 I CA -0.475 60.911 61.300 0.144 0.000 1.062 72 I CB 2.130 40.270 38.000 0.234 0.000 1.223 72 I HN 0.593 nan 8.210 nan 0.000 0.435 73 N N 7.098 125.840 118.700 0.070 0.000 2.434 73 N HA 0.496 5.236 4.740 -0.000 0.000 0.272 73 N C -0.548 174.991 175.510 0.047 0.000 1.040 73 N CA -0.414 52.664 53.050 0.046 0.000 0.956 73 N CB 2.396 40.901 38.487 0.030 0.000 1.108 73 N HN 0.436 nan 8.380 nan 0.000 0.481 74 L N 0.573 121.816 121.223 0.032 0.000 2.360 74 L HA 0.233 4.573 4.340 -0.000 0.000 0.271 74 L C 0.992 177.857 176.870 -0.008 0.000 1.057 74 L CA -0.860 54.017 54.840 0.061 0.000 0.803 74 L CB 0.966 43.046 42.059 0.035 0.000 1.207 74 L HN 0.391 nan 8.230 nan 0.000 0.445 75 D N 2.759 123.132 120.400 -0.046 0.000 2.752 75 D HA -0.078 4.562 4.640 -0.000 0.000 0.225 75 D C -1.695 174.508 176.300 -0.161 0.000 1.104 75 D CA -0.633 53.273 54.000 -0.158 0.000 0.832 75 D CB 1.391 41.968 40.800 -0.372 0.000 1.161 75 D HN 0.263 nan 8.370 nan 0.000 0.505 76 P HA -0.119 nan 4.420 nan 0.000 0.223 76 P C 0.919 178.170 177.300 -0.080 0.000 1.144 76 P CA 0.830 63.889 63.100 -0.068 0.000 0.783 76 P CB 0.220 31.892 31.700 -0.047 0.000 0.771 77 E N -0.910 119.216 120.200 -0.123 0.000 2.285 77 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 77 E C 0.409 176.934 176.600 -0.125 0.000 0.997 77 E CA 0.025 56.353 56.400 -0.119 0.000 0.845 77 E CB -0.013 29.602 29.700 -0.141 0.000 0.782 77 E HN 0.043 nan 8.360 nan 0.000 0.491 78 I N 2.443 122.910 120.570 -0.172 0.000 2.683 78 I HA -0.105 4.065 4.170 -0.000 0.000 0.286 78 I C 0.575 176.679 176.117 -0.022 0.000 1.175 78 I CA 0.162 61.390 61.300 -0.120 0.000 1.429 78 I CB -0.105 37.814 38.000 -0.135 0.000 1.371 78 I HN 0.093 nan 8.210 nan 0.000 0.569 79 N N 8.744 127.455 118.700 0.019 0.000 2.411 79 N HA 0.100 4.840 4.740 -0.000 0.000 0.259 79 N C -1.883 173.699 175.510 0.120 0.000 1.103 79 N CA -1.241 51.843 53.050 0.056 0.000 0.954 79 N CB 1.697 40.210 38.487 0.044 0.000 1.085 79 N HN 0.222 nan 8.380 nan 0.000 0.485 80 P HA -0.213 nan 4.420 nan 0.000 0.215 80 P C 1.041 178.494 177.300 0.256 0.000 1.163 80 P CA 1.438 64.702 63.100 0.273 0.000 0.894 80 P CB 0.230 32.083 31.700 0.256 0.000 0.791 81 E N -0.767 119.537 120.200 0.174 0.000 2.085 81 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 81 E C 2.170 178.822 176.600 0.087 0.000 0.994 81 E CA 1.559 58.037 56.400 0.131 0.000 0.801 81 E CB -0.938 28.816 29.700 0.090 0.000 0.743 81 E HN 0.172 nan 8.360 nan 0.000 0.453 82 G N 0.195 109.044 108.800 0.082 0.000 2.402 82 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 82 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 82 G C 1.344 176.279 174.900 0.059 0.000 1.162 82 G CA 0.574 45.706 45.100 0.055 0.000 0.777 82 G HN 0.374 nan 8.290 nan 0.000 0.539 83 F N 1.650 121.565 119.950 -0.059 0.000 2.146 83 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 83 F C 2.293 177.949 175.800 -0.241 0.000 1.096 83 F CA 1.671 59.593 58.000 -0.130 0.000 1.275 83 F CB -0.297 38.592 39.000 -0.185 0.000 1.008 83 F HN 0.200 nan 8.300 nan 0.000 0.480 84 N N 0.886 119.444 118.700 -0.236 0.000 2.043 84 N HA -0.238 4.502 4.740 -0.000 0.000 0.193 84 N C 2.116 177.524 175.510 -0.170 0.000 1.037 84 N CA 1.996 54.890 53.050 -0.260 0.000 0.851 84 N CB -0.332 38.206 38.487 0.083 0.000 1.027 84 N HN 0.381 nan 8.380 nan 0.000 0.422 85 I N 1.133 121.657 120.570 -0.077 0.000 2.236 85 I HA -0.302 3.868 4.170 -0.000 0.000 0.249 85 I C 2.101 178.191 176.117 -0.045 0.000 1.102 85 I CA 1.081 62.356 61.300 -0.042 0.000 1.365 85 I CB -0.085 37.895 38.000 -0.033 0.000 1.051 85 I HN 0.265 nan 8.210 nan 0.000 0.420 86 L N -0.953 120.188 121.223 -0.136 0.000 2.209 86 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 86 L C 2.345 179.169 176.870 -0.076 0.000 1.094 86 L CA 0.306 55.103 54.840 -0.071 0.000 0.790 86 L CB -0.289 41.695 42.059 -0.124 0.000 0.932 86 L HN 0.218 nan 8.230 nan 0.000 0.447 87 L N 0.195 121.203 121.223 -0.360 0.000 2.012 87 L HA -0.248 4.091 4.340 -0.000 0.000 0.210 87 L C 2.009 178.894 176.870 0.025 0.000 1.073 87 L CA 1.965 56.650 54.840 -0.258 0.000 0.748 87 L CB -0.613 41.165 42.059 -0.468 0.000 0.891 87 L HN 0.202 nan 8.230 nan 0.000 0.431 88 D N -0.896 119.510 120.400 0.009 0.000 2.092 88 D HA -0.273 4.366 4.640 -0.000 0.000 0.193 88 D C 2.033 178.387 176.300 0.090 0.000 0.994 88 D CA 1.790 55.830 54.000 0.066 0.000 0.828 88 D CB -0.531 40.297 40.800 0.047 0.000 0.963 88 D HN 0.420 nan 8.370 nan 0.000 0.450 89 F N 1.268 121.207 119.950 -0.019 0.000 2.115 89 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 89 F C 2.267 178.066 175.800 -0.002 0.000 1.092 89 F CA 1.506 59.494 58.000 -0.020 0.000 1.245 89 F CB -0.391 38.577 39.000 -0.054 0.000 0.995 89 F HN -0.119 nan 8.300 nan 0.000 0.481 90 M N -1.474 117.983 119.600 -0.239 0.000 2.202 90 M HA -0.255 4.224 4.480 -0.000 0.000 0.262 90 M C 1.520 177.585 176.300 -0.391 0.000 1.063 90 M CA 1.807 56.881 55.300 -0.377 0.000 1.097 90 M CB -0.650 31.853 32.600 -0.163 0.000 1.382 90 M HN 0.242 nan 8.290 nan 0.000 0.413 91 Y N -0.886 119.288 120.300 -0.210 0.000 2.458 91 Y HA 0.027 4.577 4.550 -0.000 0.000 0.256 91 Y C 2.210 178.028 175.900 -0.138 0.000 1.159 91 Y CA 0.927 58.944 58.100 -0.137 0.000 1.261 91 Y CB 0.400 38.821 38.460 -0.066 0.000 1.119 91 Y HN 0.316 nan 8.280 nan 0.000 0.524 92 T N -7.311 107.209 114.554 -0.057 0.000 3.009 92 T HA 0.184 4.533 4.350 -0.000 0.000 0.267 92 T C 0.950 175.587 174.700 -0.105 0.000 0.942 92 T CA 0.540 62.611 62.100 -0.049 0.000 0.883 92 T CB -0.014 68.859 68.868 0.008 0.000 1.192 92 T HN -0.053 nan 8.240 nan 0.000 0.524 93 S N 0.240 115.779 115.700 -0.268 0.000 2.857 93 S HA -0.150 4.320 4.470 -0.000 0.000 0.268 93 S C 0.199 174.873 174.600 0.124 0.000 1.297 93 S CA 0.857 58.944 58.200 -0.189 0.000 1.280 93 S CB -1.155 61.999 63.200 -0.077 0.000 1.562 93 S HN 0.766 nan 8.310 nan 0.000 0.661 94 R N 0.216 120.808 120.500 0.154 0.000 2.387 94 R HA 0.649 4.989 4.340 -0.000 0.000 0.314 94 R C -0.806 175.650 176.300 0.260 0.000 0.958 94 R CA -0.586 55.625 56.100 0.184 0.000 0.846 94 R CB 1.178 31.528 30.300 0.083 0.000 1.147 94 R HN 0.146 nan 8.270 nan 0.000 0.447 95 L N 3.542 124.856 121.223 0.152 0.000 2.262 95 L HA 0.376 4.715 4.340 -0.000 0.000 0.288 95 L C -1.070 175.761 176.870 -0.065 0.000 1.035 95 L CA -0.285 54.551 54.840 -0.006 0.000 0.820 95 L CB 0.972 42.900 42.059 -0.218 0.000 1.204 95 L HN 0.567 nan 8.230 nan 0.000 0.424 96 N N 5.864 124.541 118.700 -0.038 0.000 2.422 96 N HA 0.595 5.335 4.740 -0.000 0.000 0.266 96 N C -1.260 174.206 175.510 -0.072 0.000 1.007 96 N CA -0.299 52.723 53.050 -0.046 0.000 0.941 96 N CB 1.093 39.576 38.487 -0.006 0.000 1.115 96 N HN 0.461 nan 8.380 nan 0.000 0.492 97 L N 1.715 122.878 121.223 -0.101 0.000 2.386 97 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 97 L C -0.091 176.760 176.870 -0.032 0.000 0.993 97 L CA -0.771 54.005 54.840 -0.106 0.000 0.819 97 L CB 2.163 44.072 42.059 -0.249 0.000 1.294 97 L HN 0.405 nan 8.230 nan 0.000 0.414 98 R N 1.352 121.853 120.500 0.003 0.000 2.686 98 R HA 0.265 4.605 4.340 -0.000 0.000 0.283 98 R C 0.561 176.893 176.300 0.052 0.000 0.978 98 R CA -0.611 55.510 56.100 0.035 0.000 0.897 98 R CB 2.194 32.510 30.300 0.027 0.000 1.192 98 R HN 0.717 nan 8.270 nan 0.000 0.457 99 E N 1.547 121.788 120.200 0.069 0.000 2.113 99 E HA -0.236 4.114 4.350 -0.000 0.000 0.210 99 E C 1.166 177.795 176.600 0.049 0.000 1.040 99 E CA 2.203 58.644 56.400 0.068 0.000 0.847 99 E CB -0.019 29.713 29.700 0.053 0.000 0.755 99 E HN 0.831 nan 8.360 nan 0.000 0.459 100 G N 0.667 109.489 108.800 0.037 0.000 3.181 100 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 100 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 100 G C 0.795 175.711 174.900 0.026 0.000 1.182 100 G CA 0.464 45.581 45.100 0.029 0.000 0.791 100 G HN 0.290 nan 8.290 nan 0.000 0.537 101 N N -0.378 118.338 118.700 0.026 0.000 2.193 101 N HA 0.048 4.788 4.740 -0.000 0.000 0.210 101 N C 1.688 177.204 175.510 0.010 0.000 1.215 101 N CA -0.084 52.977 53.050 0.018 0.000 0.901 101 N CB -0.242 38.255 38.487 0.016 0.000 1.060 101 N HN 0.267 nan 8.380 nan 0.000 0.508 102 I N -0.412 120.169 120.570 0.019 0.000 2.361 102 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 102 I C 1.531 177.651 176.117 0.006 0.000 1.133 102 I CA 1.186 62.492 61.300 0.011 0.000 1.413 102 I CB -0.030 37.999 38.000 0.050 0.000 1.073 102 I HN 0.024 nan 8.210 nan 0.000 0.424 103 M N 1.242 120.851 119.600 0.014 0.000 2.086 103 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 103 M C 2.593 178.894 176.300 0.002 0.000 1.067 103 M CA 2.053 57.358 55.300 0.008 0.000 1.116 103 M CB -1.386 31.220 32.600 0.011 0.000 1.348 103 M HN 0.524 nan 8.290 nan 0.000 0.407 104 A N -0.422 122.401 122.820 0.005 0.000 1.933 104 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 104 A C 2.377 179.965 177.584 0.006 0.000 1.175 104 A CA 1.621 53.663 52.037 0.009 0.000 0.628 104 A CB -0.914 18.096 19.000 0.017 0.000 0.814 104 A HN 0.306 nan 8.150 nan 0.000 0.444 105 V N -0.325 119.582 119.914 -0.010 0.000 2.261 105 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 105 V C 2.572 178.639 176.094 -0.045 0.000 1.047 105 V CA 2.326 64.605 62.300 -0.035 0.000 1.015 105 V CB -0.690 31.092 31.823 -0.069 0.000 0.642 105 V HN 0.686 nan 8.190 nan 0.000 0.446 106 M N -0.109 119.466 119.600 -0.042 0.000 2.080 106 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 106 M C 2.213 178.504 176.300 -0.015 0.000 1.068 106 M CA 2.406 57.681 55.300 -0.041 0.000 1.109 106 M CB -0.344 32.241 32.600 -0.025 0.000 1.342 106 M HN 0.372 nan 8.290 nan 0.000 0.405 107 A N -0.514 122.306 122.820 0.000 0.000 1.908 107 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 107 A C 2.039 179.653 177.584 0.050 0.000 1.181 107 A CA 2.378 54.425 52.037 0.015 0.000 0.627 107 A CB -1.296 17.705 19.000 0.002 0.000 0.818 107 A HN 0.605 nan 8.150 nan 0.000 0.445 108 T N 0.322 114.910 114.554 0.057 0.000 2.777 108 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 108 T C 2.237 177.009 174.700 0.119 0.000 1.040 108 T CA 1.477 63.655 62.100 0.130 0.000 1.141 108 T CB -0.513 68.440 68.868 0.141 0.000 0.868 108 T HN 0.609 nan 8.240 nan 0.000 0.444 109 A N 2.465 125.302 122.820 0.028 0.000 1.908 109 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 109 A C 2.390 179.973 177.584 -0.001 0.000 1.181 109 A CA 2.162 54.185 52.037 -0.023 0.000 0.627 109 A CB -0.829 18.104 19.000 -0.112 0.000 0.818 109 A HN 0.685 nan 8.150 nan 0.000 0.445 110 M N -2.248 117.365 119.600 0.021 0.000 2.132 110 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 110 M C 2.204 178.546 176.300 0.070 0.000 1.065 110 M CA 2.350 57.669 55.300 0.031 0.000 1.122 110 M CB -0.552 32.066 32.600 0.029 0.000 1.365 110 M HN 0.328 nan 8.290 nan 0.000 0.411 111 Y N 1.733 122.012 120.300 -0.034 0.000 2.207 111 Y HA -0.106 4.444 4.550 -0.000 0.000 0.287 111 Y C 1.720 177.574 175.900 -0.078 0.000 1.156 111 Y CA 1.760 59.830 58.100 -0.050 0.000 1.182 111 Y CB -0.354 38.081 38.460 -0.042 0.000 0.979 111 Y HN 0.302 nan 8.280 nan 0.000 0.521 112 L N 0.110 121.269 121.223 -0.107 0.000 2.554 112 L HA -0.026 4.313 4.340 -0.000 0.000 0.226 112 L C 0.270 177.061 176.870 -0.133 0.000 1.137 112 L CA 0.634 55.342 54.840 -0.221 0.000 0.863 112 L CB -0.428 41.608 42.059 -0.038 0.000 0.985 112 L HN 0.214 nan 8.230 nan 0.000 0.451 113 Q N 0.056 119.811 119.800 -0.074 0.000 2.447 113 Q HA -0.159 4.180 4.340 -0.000 0.000 0.316 113 Q C -0.382 175.627 176.000 0.015 0.000 1.448 113 Q CA 0.547 56.331 55.803 -0.033 0.000 0.804 113 Q CB -1.517 27.193 28.738 -0.047 0.000 1.107 113 Q HN 0.449 nan 8.270 nan 0.000 0.373 114 M N 0.170 119.772 119.600 0.004 0.000 2.126 114 M HA 0.171 4.651 4.480 -0.000 0.000 0.217 114 M C 0.426 176.672 176.300 -0.091 0.000 0.873 114 M CA -0.406 54.895 55.300 0.002 0.000 0.707 114 M CB 1.037 33.615 32.600 -0.037 0.000 1.515 114 M HN 0.017 nan 8.290 nan 0.000 0.369 115 E N 0.919 121.135 120.200 0.027 0.000 2.106 115 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 115 E C 2.050 178.643 176.600 -0.012 0.000 0.984 115 E CA 1.501 57.907 56.400 0.011 0.000 0.806 115 E CB -0.060 29.671 29.700 0.052 0.000 0.750 115 E HN 0.639 nan 8.360 nan 0.000 0.458 116 H N -0.828 118.231 119.070 -0.020 0.000 2.423 116 H HA 0.005 4.560 4.556 -0.000 0.000 0.297 116 H C 1.948 177.237 175.328 -0.066 0.000 1.075 116 H CA 1.311 57.344 56.048 -0.025 0.000 1.342 116 H CB -0.804 28.957 29.762 -0.001 0.000 1.395 116 H HN 0.010 nan 8.280 nan 0.000 0.530 117 V N 1.598 121.040 119.914 -0.787 0.000 2.261 117 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 117 V C 3.107 179.024 176.094 -0.295 0.000 1.047 117 V CA 1.460 63.411 62.300 -0.581 0.000 1.015 117 V CB -0.771 30.635 31.823 -0.696 0.000 0.642 117 V HN 0.234 nan 8.190 nan 0.000 0.446 118 V N 0.897 120.684 119.914 -0.213 0.000 2.222 118 V HA -0.373 3.746 4.120 -0.000 0.000 0.252 118 V C 2.373 178.424 176.094 -0.071 0.000 1.060 118 V CA 2.550 64.784 62.300 -0.109 0.000 1.027 118 V CB -0.988 30.796 31.823 -0.066 0.000 0.644 118 V HN 0.590 nan 8.190 nan 0.000 0.448 119 D N -0.185 120.186 120.400 -0.048 0.000 2.126 119 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 119 D C 2.177 178.472 176.300 -0.009 0.000 1.001 119 D CA 2.171 56.164 54.000 -0.011 0.000 0.841 119 D CB -0.871 39.938 40.800 0.014 0.000 0.949 119 D HN 0.444 nan 8.370 nan 0.000 0.446 120 T N 0.519 115.052 114.554 -0.036 0.000 2.759 120 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 120 T C 2.232 176.933 174.700 0.002 0.000 1.042 120 T CA 1.095 63.181 62.100 -0.023 0.000 1.140 120 T CB -0.480 68.339 68.868 -0.081 0.000 0.864 120 T HN 0.255 nan 8.240 nan 0.000 0.455 121 C N 0.751 120.025 119.300 -0.044 0.000 2.442 121 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 121 C C 2.805 177.850 174.990 0.091 0.000 1.237 121 C CA 0.710 59.727 59.018 -0.002 0.000 1.722 121 C CB -0.962 26.746 27.740 -0.054 0.000 2.056 121 C HN 0.592 nan 8.230 nan 0.000 0.469 122 R N 1.625 122.153 120.500 0.045 0.000 2.148 122 R HA -0.264 4.076 4.340 -0.000 0.000 0.230 122 R C 2.178 178.518 176.300 0.067 0.000 1.120 122 R CA 2.481 58.609 56.100 0.046 0.000 0.902 122 R CB -0.596 29.716 30.300 0.021 0.000 0.839 122 R HN 0.522 nan 8.270 nan 0.000 0.431 123 K N -0.695 119.744 120.400 0.065 0.000 2.442 123 K HA -0.203 4.117 4.320 -0.000 0.000 0.200 123 K C 1.729 178.392 176.600 0.105 0.000 1.045 123 K CA 1.404 57.730 56.287 0.065 0.000 0.937 123 K CB -0.219 32.318 32.500 0.062 0.000 0.757 123 K HN 0.273 nan 8.250 nan 0.000 0.474 124 F N 1.461 121.399 119.950 -0.020 0.000 2.147 124 F HA 0.131 4.658 4.527 -0.000 0.000 0.291 124 F C 0.522 176.313 175.800 -0.014 0.000 1.093 124 F CA 0.280 58.269 58.000 -0.018 0.000 1.263 124 F CB 0.080 39.065 39.000 -0.026 0.000 1.036 124 F HN -0.135 nan 8.300 nan 0.000 0.481 125 I N 2.801 123.374 120.570 0.004 0.000 2.933 125 I HA -0.086 4.084 4.170 -0.000 0.000 0.301 125 I C 0.687 176.725 176.117 -0.132 0.000 1.163 125 I CA 0.428 61.681 61.300 -0.079 0.000 1.629 125 I CB -0.342 37.664 38.000 0.010 0.000 1.530 125 I HN 0.096 nan 8.210 nan 0.000 0.755 126 K N 4.079 124.337 120.400 -0.238 0.000 2.355 126 K HA 0.261 4.581 4.320 -0.000 0.000 0.198 126 K C 0.957 177.470 176.600 -0.145 0.000 1.039 126 K CA 0.107 56.289 56.287 -0.175 0.000 1.075 126 K CB 0.913 33.294 32.500 -0.198 0.000 0.870 126 K HN 0.578 nan 8.250 nan 0.000 0.540 127 A N 1.849 124.572 122.820 -0.161 0.000 3.126 127 A HA 0.352 4.671 4.320 -0.000 0.000 0.268 127 A C -0.454 177.096 177.584 -0.057 0.000 1.605 127 A CA -0.024 51.956 52.037 -0.095 0.000 1.305 127 A CB -0.141 18.808 19.000 -0.085 0.000 1.160 127 A HN -0.015 nan 8.150 nan 0.000 0.609 128 S N -0.150 115.520 115.700 -0.049 0.000 2.533 128 S HA 0.448 4.918 4.470 -0.000 0.000 0.271 128 S C -0.404 174.181 174.600 -0.026 0.000 1.143 128 S CA -0.776 57.406 58.200 -0.029 0.000 0.891 128 S CB 1.611 64.798 63.200 -0.023 0.000 1.105 128 S HN 0.834 nan 8.310 nan 0.000 0.468 129 E N 0.000 120.189 120.200 -0.018 0.000 2.725 129 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 129 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 129 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440