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 1r29_1_A DATA FIRST_RESID 7 DATA SEQUENCE SQIQFTRHAS DVLLNLNRLR SRDILTDVVI VVSREQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDQLK RNLSVINLDP EINPEGFNIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK AS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.610 174.600 0.017 0.000 1.055 7 S CA 0.000 58.207 58.200 0.012 0.000 1.107 7 S CB 0.000 63.207 63.200 0.012 0.000 0.593 8 Q N 0.839 120.652 119.800 0.021 0.000 2.368 8 Q HA 0.470 4.812 4.340 0.002 0.000 0.237 8 Q C -0.315 175.714 176.000 0.049 0.000 0.987 8 Q CA -0.261 55.561 55.803 0.032 0.000 0.896 8 Q CB 0.611 29.365 28.738 0.026 0.000 1.241 8 Q HN 0.625 nan 8.270 nan 0.000 0.485 9 I N 2.043 122.660 120.570 0.078 0.000 2.496 9 I HA -0.022 4.150 4.170 0.002 0.000 0.285 9 I C 0.258 176.480 176.117 0.175 0.000 1.080 9 I CA 0.159 61.519 61.300 0.099 0.000 1.404 9 I CB 0.375 38.451 38.000 0.127 0.000 1.403 9 I HN 0.325 nan 8.210 nan 0.000 0.539 10 Q N 5.961 125.827 119.800 0.111 0.000 2.314 10 Q HA 0.376 4.717 4.340 0.002 0.000 0.259 10 Q C -1.297 174.794 176.000 0.151 0.000 0.951 10 Q CA -0.573 55.319 55.803 0.148 0.000 0.909 10 Q CB 1.710 30.491 28.738 0.072 0.000 1.236 10 Q HN 0.408 nan 8.270 nan 0.000 0.444 11 F N 1.699 121.645 119.950 -0.008 0.000 2.335 11 F HA 0.102 4.630 4.527 0.003 0.000 0.365 11 F C 1.590 177.420 175.800 0.050 0.000 1.122 11 F CA -0.493 57.516 58.000 0.015 0.000 1.151 11 F CB 1.029 40.028 39.000 -0.002 0.000 1.282 11 F HN 0.540 nan 8.300 nan 0.000 0.513 12 T N -0.916 113.714 114.554 0.127 0.000 3.035 12 T HA -0.048 4.303 4.350 0.002 0.000 0.268 12 T C 1.569 176.332 174.700 0.104 0.000 1.109 12 T CA 0.849 63.005 62.100 0.093 0.000 1.119 12 T CB -0.109 68.781 68.868 0.037 0.000 0.900 12 T HN 0.533 nan 8.240 nan 0.000 0.503 13 R N -0.658 119.923 120.500 0.136 0.000 2.397 13 R HA 0.268 4.609 4.340 0.002 0.000 0.241 13 R C 2.158 178.535 176.300 0.129 0.000 0.914 13 R CA -0.085 56.080 56.100 0.108 0.000 1.071 13 R CB -0.267 30.085 30.300 0.087 0.000 1.116 13 R HN 0.529 nan 8.270 nan 0.000 0.524 14 H N 1.240 120.372 119.070 0.102 0.000 2.321 14 H HA -0.059 4.497 4.556 0.002 0.000 0.300 14 H C 1.752 177.090 175.328 0.017 0.000 1.087 14 H CA 1.918 58.004 56.048 0.063 0.000 1.319 14 H CB 0.347 30.139 29.762 0.050 0.000 1.379 14 H HN 0.237 nan 8.280 nan 0.000 0.501 15 A N 0.651 123.455 122.820 -0.027 0.000 1.902 15 A HA -0.185 4.136 4.320 0.002 0.000 0.217 15 A C 2.770 180.279 177.584 -0.124 0.000 1.181 15 A CA 2.100 54.075 52.037 -0.104 0.000 0.623 15 A CB -0.792 18.202 19.000 -0.010 0.000 0.818 15 A HN 0.677 nan 8.150 nan 0.000 0.443 16 S N 0.315 115.975 115.700 -0.066 0.000 2.383 16 S HA -0.177 4.294 4.470 0.002 0.000 0.227 16 S C 1.435 175.989 174.600 -0.075 0.000 1.026 16 S CA 1.360 59.526 58.200 -0.058 0.000 0.981 16 S CB -0.552 62.635 63.200 -0.021 0.000 0.818 16 S HN 0.502 nan 8.310 nan 0.000 0.472 17 D N 1.661 122.008 120.400 -0.088 0.000 2.117 17 D HA -0.037 4.604 4.640 0.002 0.000 0.197 17 D C 2.125 178.339 176.300 -0.144 0.000 0.987 17 D CA 0.976 54.920 54.000 -0.093 0.000 0.829 17 D CB -0.637 40.123 40.800 -0.067 0.000 0.961 17 D HN 0.310 nan 8.370 nan 0.000 0.460 18 V N 0.817 120.577 119.914 -0.255 0.000 2.295 18 V HA -0.210 3.911 4.120 0.002 0.000 0.246 18 V C 2.464 178.473 176.094 -0.142 0.000 1.049 18 V CA 1.066 63.224 62.300 -0.238 0.000 1.024 18 V CB -0.404 31.221 31.823 -0.329 0.000 0.648 18 V HN 0.139 nan 8.190 nan 0.000 0.447 19 L N -0.518 120.627 121.223 -0.129 0.000 2.046 19 L HA -0.133 4.208 4.340 0.002 0.000 0.208 19 L C 2.199 179.052 176.870 -0.029 0.000 1.077 19 L CA 1.755 56.540 54.840 -0.092 0.000 0.747 19 L CB -0.651 41.342 42.059 -0.110 0.000 0.896 19 L HN 0.289 nan 8.230 nan 0.000 0.432 20 L N -0.067 121.136 121.223 -0.034 0.000 2.013 20 L HA -0.266 4.075 4.340 0.002 0.000 0.212 20 L C 2.219 179.090 176.870 0.001 0.000 1.073 20 L CA 1.904 56.740 54.840 -0.008 0.000 0.753 20 L CB -0.962 41.087 42.059 -0.017 0.000 0.890 20 L HN 0.376 nan 8.230 nan 0.000 0.432 21 N N -0.564 118.122 118.700 -0.023 0.000 2.188 21 N HA -0.130 4.611 4.740 0.002 0.000 0.184 21 N C 1.904 177.411 175.510 -0.005 0.000 1.018 21 N CA 1.524 54.562 53.050 -0.020 0.000 0.858 21 N CB -0.356 38.106 38.487 -0.041 0.000 0.989 21 N HN 0.391 nan 8.380 nan 0.000 0.426 22 L N 0.733 121.955 121.223 -0.002 0.000 2.093 22 L HA -0.103 4.238 4.340 0.002 0.000 0.208 22 L C 2.132 179.126 176.870 0.208 0.000 1.085 22 L CA 0.893 55.756 54.840 0.039 0.000 0.755 22 L CB -0.454 41.603 42.059 -0.003 0.000 0.904 22 L HN 0.283 nan 8.230 nan 0.000 0.435 23 N N 0.138 118.969 118.700 0.218 0.000 2.188 23 N HA -0.177 4.565 4.740 0.002 0.000 0.184 23 N C 2.030 177.542 175.510 0.004 0.000 1.018 23 N CA 0.751 53.869 53.050 0.113 0.000 0.858 23 N CB 0.158 38.709 38.487 0.107 0.000 0.989 23 N HN 0.284 nan 8.380 nan 0.000 0.426 24 R N 0.573 121.087 120.500 0.023 0.000 2.081 24 R HA -0.084 4.258 4.340 0.002 0.000 0.235 24 R C 2.343 178.655 176.300 0.020 0.000 1.131 24 R CA 0.887 56.992 56.100 0.008 0.000 0.960 24 R CB -0.337 29.966 30.300 0.006 0.000 0.856 24 R HN 0.306 nan 8.270 nan 0.000 0.436 25 L N 0.110 121.363 121.223 0.051 0.000 2.042 25 L HA -0.203 4.138 4.340 0.002 0.000 0.210 25 L C 2.807 179.760 176.870 0.137 0.000 1.076 25 L CA 1.450 56.348 54.840 0.097 0.000 0.749 25 L CB -0.500 41.615 42.059 0.093 0.000 0.893 25 L HN 0.209 nan 8.230 nan 0.000 0.432 26 R N 0.501 121.091 120.500 0.149 0.000 2.081 26 R HA -0.185 4.157 4.340 0.002 0.000 0.235 26 R C 2.574 178.819 176.300 -0.092 0.000 1.131 26 R CA 1.813 57.884 56.100 -0.048 0.000 0.960 26 R CB -0.213 29.863 30.300 -0.373 0.000 0.856 26 R HN 0.449 nan 8.270 nan 0.000 0.436 27 S N -0.204 115.452 115.700 -0.074 0.000 2.442 27 S HA -0.092 4.379 4.470 0.002 0.000 0.236 27 S C 1.574 176.154 174.600 -0.033 0.000 1.007 27 S CA 0.800 58.967 58.200 -0.056 0.000 0.965 27 S CB -0.095 63.080 63.200 -0.042 0.000 0.773 27 S HN 0.425 nan 8.310 nan 0.000 0.504 28 R N 0.301 120.790 120.500 -0.018 0.000 2.432 28 R HA 0.205 4.546 4.340 0.002 0.000 0.260 28 R C -0.236 176.057 176.300 -0.012 0.000 0.935 28 R CA 0.425 56.519 56.100 -0.010 0.000 1.080 28 R CB -0.008 30.293 30.300 0.002 0.000 1.155 28 R HN 0.322 nan 8.270 nan 0.000 0.531 29 D N 1.082 121.467 120.400 -0.026 0.000 2.772 29 D HA -0.182 4.459 4.640 0.002 0.000 0.233 29 D C -0.916 175.378 176.300 -0.010 0.000 1.143 29 D CA 0.679 54.654 54.000 -0.042 0.000 0.700 29 D CB -0.889 39.885 40.800 -0.044 0.000 1.076 29 D HN 0.287 nan 8.370 nan 0.000 0.430 30 I N 0.718 121.312 120.570 0.039 0.000 2.312 30 I HA 0.190 4.361 4.170 0.002 0.000 0.291 30 I C 1.468 177.682 176.117 0.161 0.000 1.031 30 I CA -0.596 60.746 61.300 0.070 0.000 1.293 30 I CB 0.746 38.783 38.000 0.061 0.000 1.403 30 I HN 0.147 nan 8.210 nan 0.000 0.484 31 L N 3.863 125.148 121.223 0.102 0.000 4.429 31 L HA -0.219 4.122 4.340 0.002 0.000 0.422 31 L C 0.711 177.673 176.870 0.153 0.000 1.149 31 L CA 0.366 55.282 54.840 0.127 0.000 0.972 31 L CB -2.196 39.941 42.059 0.130 0.000 2.059 31 L HN 0.820 nan 8.230 nan 0.000 0.870 32 T N -2.410 112.108 114.554 -0.060 0.000 2.940 32 T HA 0.323 4.674 4.350 0.002 0.000 0.309 32 T C 0.738 175.366 174.700 -0.120 0.000 1.056 32 T CA 0.211 62.134 62.100 -0.295 0.000 1.137 32 T CB 1.188 69.856 68.868 -0.334 0.000 0.976 32 T HN 0.379 nan 8.240 nan 0.000 0.547 33 D N -0.068 120.256 120.400 -0.126 0.000 2.562 33 D HA 0.298 4.939 4.640 0.002 0.000 0.246 33 D C -0.198 176.039 176.300 -0.106 0.000 1.347 33 D CA -0.380 53.565 54.000 -0.091 0.000 0.800 33 D CB -0.067 40.684 40.800 -0.081 0.000 1.111 33 D HN 0.518 nan 8.370 nan 0.000 0.508 34 V N -0.174 119.678 119.914 -0.103 0.000 3.077 34 V HA 0.559 4.681 4.120 0.002 0.000 0.299 34 V C -1.715 174.368 176.094 -0.018 0.000 1.276 34 V CA -0.975 61.292 62.300 -0.055 0.000 0.993 34 V CB 2.489 34.263 31.823 -0.082 0.000 1.076 34 V HN -0.021 nan 8.190 nan 0.000 0.434 35 V N 6.821 126.750 119.914 0.025 0.000 2.417 35 V HA 0.602 4.724 4.120 0.002 0.000 0.291 35 V C -0.739 175.407 176.094 0.086 0.000 1.024 35 V CA -0.558 61.771 62.300 0.048 0.000 0.861 35 V CB 1.614 33.452 31.823 0.024 0.000 0.985 35 V HN 0.683 nan 8.190 nan 0.000 0.436 36 I N 7.894 128.539 120.570 0.126 0.000 2.312 36 I HA 0.350 4.521 4.170 0.002 0.000 0.290 36 I C 0.079 176.259 176.117 0.105 0.000 1.008 36 I CA -0.401 60.965 61.300 0.111 0.000 1.226 36 I CB 1.283 39.330 38.000 0.078 0.000 1.371 36 I HN 0.245 nan 8.210 nan 0.000 0.468 37 V N 7.568 127.515 119.914 0.054 0.000 2.383 37 V HA 0.337 4.458 4.120 0.002 0.000 0.275 37 V C 0.251 176.355 176.094 0.018 0.000 1.036 37 V CA -0.522 61.802 62.300 0.041 0.000 0.889 37 V CB 1.802 33.641 31.823 0.026 0.000 0.985 37 V HN 0.450 nan 8.190 nan 0.000 0.459 38 V N 4.158 124.108 119.914 0.061 0.000 2.327 38 V HA 0.431 4.552 4.120 0.002 0.000 0.272 38 V C 0.558 176.695 176.094 0.072 0.000 1.019 38 V CA -0.043 62.289 62.300 0.054 0.000 0.814 38 V CB 0.195 32.081 31.823 0.105 0.000 1.040 38 V HN 1.050 nan 8.190 nan 0.000 0.440 39 S N 3.499 119.215 115.700 0.027 0.000 4.138 39 S HA -0.353 4.118 4.470 0.002 0.000 0.574 39 S C 1.531 176.142 174.600 0.017 0.000 1.895 39 S CA 1.988 60.200 58.200 0.019 0.000 4.239 39 S CB -0.542 62.673 63.200 0.025 0.000 0.264 39 S HN 0.842 nan 8.310 nan 0.000 0.489 40 R N 2.268 122.778 120.500 0.018 0.000 2.310 40 R HA 0.256 4.597 4.340 0.002 0.000 0.202 40 R C 0.428 176.713 176.300 -0.025 0.000 0.933 40 R CA 0.408 56.506 56.100 -0.002 0.000 1.054 40 R CB 0.074 30.374 30.300 -0.001 0.000 0.985 40 R HN 0.499 nan 8.270 nan 0.000 0.489 41 E N 0.495 120.683 120.200 -0.020 0.000 2.249 41 E HA 0.274 4.625 4.350 0.002 0.000 0.263 41 E C -0.686 175.812 176.600 -0.171 0.000 0.950 41 E CA -0.631 55.689 56.400 -0.133 0.000 0.827 41 E CB 1.826 31.433 29.700 -0.155 0.000 1.220 41 E HN -0.020 nan 8.360 nan 0.000 0.411 42 Q N 0.899 120.472 119.800 -0.378 0.000 2.372 42 Q HA 0.500 4.841 4.340 0.002 0.000 0.273 42 Q C -1.490 174.197 176.000 -0.522 0.000 1.078 42 Q CA -0.604 55.045 55.803 -0.258 0.000 0.806 42 Q CB 2.000 30.655 28.738 -0.138 0.000 1.332 42 Q HN 0.341 nan 8.270 nan 0.000 0.435 43 F N 0.671 120.657 119.950 0.059 0.000 2.536 43 F HA 0.472 5.001 4.527 0.002 0.000 0.322 43 F C 0.011 175.840 175.800 0.047 0.000 1.144 43 F CA -0.812 57.245 58.000 0.094 0.000 0.924 43 F CB 1.588 40.747 39.000 0.264 0.000 1.181 43 F HN 0.191 nan 8.300 nan 0.000 0.438 44 R N 1.937 122.513 120.500 0.127 0.000 2.459 44 R HA 0.893 5.234 4.340 0.002 0.000 0.281 44 R C -0.457 175.832 176.300 -0.018 0.000 1.050 44 R CA -0.652 55.460 56.100 0.021 0.000 1.055 44 R CB 1.509 31.778 30.300 -0.052 0.000 1.045 44 R HN 0.794 nan 8.270 nan 0.000 0.495 45 A N 1.182 123.948 122.820 -0.091 0.000 2.557 45 A HA 0.414 4.735 4.320 0.002 0.000 0.292 45 A C -1.542 175.891 177.584 -0.253 0.000 1.139 45 A CA -0.864 51.107 52.037 -0.109 0.000 0.665 45 A CB 1.295 20.341 19.000 0.078 0.000 1.285 45 A HN 0.730 nan 8.150 nan 0.000 0.433 46 H N 1.133 120.267 119.070 0.106 0.000 2.519 46 H HA 0.270 4.827 4.556 0.002 0.000 0.316 46 H C 0.355 175.617 175.328 -0.110 0.000 1.065 46 H CA -0.291 55.757 56.048 -0.001 0.000 1.264 46 H CB 1.610 31.400 29.762 0.047 0.000 1.413 46 H HN 0.722 nan 8.280 nan 0.000 0.465 47 K N 1.178 121.485 120.400 -0.155 0.000 2.113 47 K HA -0.165 4.156 4.320 0.002 0.000 0.208 47 K C 1.921 178.419 176.600 -0.170 0.000 1.047 47 K CA 2.163 58.224 56.287 -0.376 0.000 0.928 47 K CB 0.024 32.081 32.500 -0.739 0.000 0.716 47 K HN 0.644 nan 8.250 nan 0.000 0.446 48 T N -0.948 113.552 114.554 -0.089 0.000 2.746 48 T HA -0.106 4.245 4.350 0.002 0.000 0.267 48 T C 2.065 176.739 174.700 -0.044 0.000 1.039 48 T CA 1.270 63.341 62.100 -0.048 0.000 1.142 48 T CB -0.591 68.246 68.868 -0.052 0.000 0.866 48 T HN -0.062 nan 8.240 nan 0.000 0.444 49 V N 1.774 121.639 119.914 -0.080 0.000 2.358 49 V HA -0.028 4.093 4.120 0.002 0.000 0.246 49 V C 2.769 178.788 176.094 -0.125 0.000 1.047 49 V CA 1.259 63.441 62.300 -0.197 0.000 1.035 49 V CB -0.812 30.733 31.823 -0.462 0.000 0.658 49 V HN 0.445 nan 8.190 nan 0.000 0.452 50 L N -0.960 120.227 121.223 -0.060 0.000 2.012 50 L HA -0.257 4.084 4.340 0.002 0.000 0.210 50 L C 2.574 179.572 176.870 0.214 0.000 1.073 50 L CA 1.937 56.791 54.840 0.024 0.000 0.748 50 L CB -0.549 41.381 42.059 -0.215 0.000 0.891 50 L HN 0.313 nan 8.230 nan 0.000 0.431 51 M N -0.653 119.081 119.600 0.222 0.000 2.229 51 M HA -0.143 4.338 4.480 0.002 0.000 0.264 51 M C 2.357 178.813 176.300 0.260 0.000 1.063 51 M CA 1.672 57.169 55.300 0.328 0.000 1.114 51 M CB -0.463 32.306 32.600 0.281 0.000 1.387 51 M HN 0.297 nan 8.290 nan 0.000 0.420 52 A N -1.181 121.710 122.820 0.118 0.000 2.168 52 A HA -0.095 4.226 4.320 0.002 0.000 0.215 52 A C 1.967 179.555 177.584 0.006 0.000 1.152 52 A CA 1.055 53.116 52.037 0.041 0.000 0.716 52 A CB -0.597 18.383 19.000 -0.033 0.000 0.794 52 A HN 0.624 nan 8.150 nan 0.000 0.465 53 C N -1.949 117.379 119.300 0.045 0.000 3.270 53 C HA 0.420 4.882 4.460 0.002 0.000 0.369 53 C C 1.100 176.148 174.990 0.096 0.000 1.326 53 C CA 0.370 59.413 59.018 0.042 0.000 1.846 53 C CB -0.317 27.435 27.740 0.020 0.000 2.534 53 C HN 0.482 nan 8.230 nan 0.000 0.649 54 S N -0.031 115.764 115.700 0.159 0.000 2.594 54 S HA 0.530 5.001 4.470 0.002 0.000 0.296 54 S C 0.848 175.513 174.600 0.108 0.000 1.124 54 S CA 0.407 58.696 58.200 0.148 0.000 1.011 54 S CB 1.340 64.719 63.200 0.298 0.000 1.016 54 S HN 0.408 nan 8.310 nan 0.000 0.485 55 G N 3.364 112.169 108.800 0.010 0.000 2.432 55 G HA2 -0.113 3.848 3.960 0.002 0.000 0.219 55 G HA3 -0.113 3.848 3.960 0.002 0.000 0.219 55 G C 1.186 176.083 174.900 -0.005 0.000 1.135 55 G CA 1.035 46.138 45.100 0.005 0.000 0.767 55 G HN 0.687 nan 8.290 nan 0.000 0.550 56 L N -0.244 120.885 121.223 -0.157 0.000 1.994 56 L HA 0.137 4.478 4.340 0.002 0.000 0.208 56 L C 2.588 179.306 176.870 -0.253 0.000 1.071 56 L CA 1.702 56.347 54.840 -0.325 0.000 0.745 56 L CB -0.643 41.020 42.059 -0.660 0.000 0.892 56 L HN 0.261 nan 8.230 nan 0.000 0.431 57 F N -2.183 117.759 119.950 -0.014 0.000 2.234 57 F HA -0.226 4.302 4.527 0.001 0.000 0.299 57 F C 2.342 178.193 175.800 0.084 0.000 1.087 57 F CA 1.314 59.322 58.000 0.014 0.000 1.340 57 F CB -0.551 38.581 39.000 0.220 0.000 1.031 57 F HN 0.161 nan 8.300 nan 0.000 0.500 58 Y N 1.363 121.775 120.300 0.186 0.000 2.128 58 Y HA -0.347 4.204 4.550 0.002 0.000 0.284 58 Y C 2.792 178.722 175.900 0.050 0.000 1.154 58 Y CA 1.831 60.007 58.100 0.127 0.000 1.149 58 Y CB -0.650 37.852 38.460 0.070 0.000 0.976 58 Y HN 0.075 nan 8.280 nan 0.000 0.505 59 S N -0.314 115.458 115.700 0.120 0.000 2.399 59 S HA -0.195 4.276 4.470 0.002 0.000 0.231 59 S C 1.935 176.463 174.600 -0.120 0.000 1.022 59 S CA 1.478 59.679 58.200 0.001 0.000 0.983 59 S CB -1.007 62.197 63.200 0.007 0.000 0.803 59 S HN 0.544 nan 8.310 nan 0.000 0.480 60 I N 0.176 120.624 120.570 -0.203 0.000 2.110 60 I HA -0.064 4.108 4.170 0.002 0.000 0.236 60 I C 2.104 178.037 176.117 -0.307 0.000 1.068 60 I CA 1.608 62.697 61.300 -0.351 0.000 1.333 60 I CB -0.404 37.217 38.000 -0.633 0.000 1.054 60 I HN 0.244 nan 8.210 nan 0.000 0.402 61 F N 0.008 119.946 119.950 -0.021 0.000 2.558 61 F HA -0.067 4.461 4.527 0.002 0.000 0.298 61 F C 2.430 178.151 175.800 -0.132 0.000 1.119 61 F CA 0.542 58.512 58.000 -0.051 0.000 1.451 61 F CB -0.482 38.506 39.000 -0.021 0.000 1.091 61 F HN -0.031 nan 8.300 nan 0.000 0.563 62 T N -1.430 113.049 114.554 -0.126 0.000 3.055 62 T HA -0.121 4.230 4.350 0.002 0.000 0.265 62 T C 0.496 175.134 174.700 -0.103 0.000 1.111 62 T CA 0.578 62.550 62.100 -0.213 0.000 1.118 62 T CB -0.350 68.209 68.868 -0.514 0.000 0.909 62 T HN 0.002 nan 8.240 nan 0.000 0.501 63 D N 1.391 121.748 120.400 -0.072 0.000 2.325 63 D HA 0.089 4.730 4.640 0.002 0.000 0.251 63 D C 1.100 177.396 176.300 -0.006 0.000 1.196 63 D CA -0.191 53.785 54.000 -0.039 0.000 0.866 63 D CB 1.314 42.086 40.800 -0.047 0.000 1.101 63 D HN -0.021 nan 8.370 nan 0.000 0.476 64 Q N 3.590 123.389 119.800 -0.003 0.000 2.248 64 Q HA -0.170 4.171 4.340 0.002 0.000 0.208 64 Q C 1.690 177.700 176.000 0.017 0.000 0.984 64 Q CA 1.304 57.113 55.803 0.010 0.000 0.875 64 Q CB -0.355 28.387 28.738 0.005 0.000 0.910 64 Q HN 0.651 nan 8.270 nan 0.000 0.433 65 L N 0.020 121.248 121.223 0.008 0.000 2.079 65 L HA -0.157 4.184 4.340 0.002 0.000 0.210 65 L C 1.315 178.197 176.870 0.021 0.000 1.081 65 L CA 1.972 56.818 54.840 0.010 0.000 0.752 65 L CB -0.030 42.029 42.059 -0.001 0.000 0.896 65 L HN 0.116 nan 8.230 nan 0.000 0.433 66 K N -1.793 118.622 120.400 0.026 0.000 2.373 66 K HA 0.111 4.432 4.320 0.002 0.000 0.200 66 K C 1.880 178.571 176.600 0.150 0.000 1.054 66 K CA -0.081 56.233 56.287 0.046 0.000 1.065 66 K CB 0.385 32.865 32.500 -0.032 0.000 0.886 66 K HN 0.137 nan 8.250 nan 0.000 0.546 67 R N 1.472 122.058 120.500 0.145 0.000 2.127 67 R HA -0.038 4.303 4.340 0.002 0.000 0.238 67 R C 1.012 177.422 176.300 0.184 0.000 1.134 67 R CA 1.313 57.543 56.100 0.217 0.000 0.975 67 R CB 0.098 30.458 30.300 0.101 0.000 0.865 67 R HN 0.112 nan 8.270 nan 0.000 0.447 68 N N 0.450 119.220 118.700 0.117 0.000 2.268 68 N HA 0.043 4.784 4.740 0.002 0.000 0.204 68 N C -0.320 175.245 175.510 0.091 0.000 1.124 68 N CA 0.054 53.146 53.050 0.071 0.000 0.838 68 N CB 0.366 38.877 38.487 0.040 0.000 0.994 68 N HN 0.180 nan 8.380 nan 0.000 0.489 69 L N 0.617 121.940 121.223 0.166 0.000 2.485 69 L HA -0.010 4.331 4.340 0.002 0.000 0.275 69 L C 1.267 178.225 176.870 0.147 0.000 1.207 69 L CA 0.257 55.196 54.840 0.165 0.000 0.855 69 L CB 0.632 42.821 42.059 0.217 0.000 1.114 69 L HN -0.001 nan 8.230 nan 0.000 0.485 70 S N 1.165 116.920 115.700 0.091 0.000 2.523 70 S HA 0.203 4.674 4.470 0.002 0.000 0.217 70 S C -0.037 174.603 174.600 0.067 0.000 0.996 70 S CA -0.221 58.011 58.200 0.054 0.000 0.921 70 S CB 0.615 63.829 63.200 0.023 0.000 0.829 70 S HN 0.330 nan 8.310 nan 0.000 0.495 71 V N 3.013 122.981 119.914 0.092 0.000 2.638 71 V HA 0.514 4.635 4.120 0.002 0.000 0.306 71 V C -1.196 174.969 176.094 0.117 0.000 1.052 71 V CA -0.681 61.671 62.300 0.086 0.000 0.885 71 V CB 1.951 33.807 31.823 0.054 0.000 0.999 71 V HN 0.157 nan 8.190 nan 0.000 0.424 72 I N 4.010 124.661 120.570 0.136 0.000 2.418 72 I HA 0.427 4.598 4.170 0.002 0.000 0.287 72 I C -0.336 175.843 176.117 0.103 0.000 1.008 72 I CA -0.597 60.789 61.300 0.145 0.000 1.104 72 I CB 1.948 40.098 38.000 0.251 0.000 1.264 72 I HN 0.583 nan 8.210 nan 0.000 0.438 73 N N 7.357 126.100 118.700 0.072 0.000 2.420 73 N HA 0.395 5.136 4.740 0.002 0.000 0.249 73 N C -0.172 175.371 175.510 0.055 0.000 1.033 73 N CA -0.421 52.658 53.050 0.048 0.000 0.944 73 N CB 2.016 40.522 38.487 0.031 0.000 1.113 73 N HN 0.447 nan 8.380 nan 0.000 0.502 74 L N 0.597 121.846 121.223 0.043 0.000 2.472 74 L HA 0.099 4.441 4.340 0.002 0.000 0.260 74 L C 1.075 177.944 176.870 -0.001 0.000 1.209 74 L CA -0.595 54.291 54.840 0.077 0.000 0.817 74 L CB 0.341 42.424 42.059 0.040 0.000 1.106 74 L HN 0.416 nan 8.230 nan 0.000 0.479 75 D N 2.777 123.139 120.400 -0.065 0.000 2.658 75 D HA -0.071 4.571 4.640 0.002 0.000 0.230 75 D C -1.488 174.712 176.300 -0.166 0.000 1.118 75 D CA -1.012 52.875 54.000 -0.189 0.000 0.848 75 D CB 0.953 41.470 40.800 -0.472 0.000 1.160 75 D HN 0.230 nan 8.370 nan 0.000 0.497 76 P HA -0.127 nan 4.420 nan 0.000 0.225 76 P C 0.713 177.965 177.300 -0.080 0.000 1.148 76 P CA 0.726 63.784 63.100 -0.069 0.000 0.779 76 P CB 0.371 32.044 31.700 -0.045 0.000 0.780 77 E N -0.472 119.656 120.200 -0.119 0.000 2.347 77 E HA -0.002 4.349 4.350 0.002 0.000 0.196 77 E C 1.016 177.548 176.600 -0.112 0.000 1.008 77 E CA 0.272 56.608 56.400 -0.108 0.000 0.852 77 E CB -0.162 29.466 29.700 -0.120 0.000 0.783 77 E HN 0.273 nan 8.360 nan 0.000 0.505 78 I N 3.891 124.366 120.570 -0.158 0.000 2.556 78 I HA -0.056 4.115 4.170 0.002 0.000 0.284 78 I C 0.652 176.763 176.117 -0.011 0.000 1.114 78 I CA -0.424 60.812 61.300 -0.106 0.000 1.418 78 I CB -0.134 37.780 38.000 -0.143 0.000 1.394 78 I HN -0.010 nan 8.210 nan 0.000 0.552 79 N N 8.622 127.341 118.700 0.031 0.000 2.488 79 N HA 0.221 4.962 4.740 0.002 0.000 0.274 79 N C -2.335 173.256 175.510 0.135 0.000 1.111 79 N CA -1.749 51.342 53.050 0.067 0.000 0.974 79 N CB 1.062 39.580 38.487 0.052 0.000 1.089 79 N HN 0.207 nan 8.380 nan 0.000 0.465 80 P HA -0.171 nan 4.420 nan 0.000 0.216 80 P C 1.169 178.623 177.300 0.255 0.000 1.150 80 P CA 1.305 64.589 63.100 0.305 0.000 0.837 80 P CB 0.334 32.239 31.700 0.342 0.000 0.786 81 E N -0.126 120.175 120.200 0.168 0.000 2.058 81 E HA -0.159 4.192 4.350 0.002 0.000 0.194 81 E C 2.190 178.828 176.600 0.063 0.000 0.997 81 E CA 1.627 58.095 56.400 0.113 0.000 0.801 81 E CB -1.015 28.731 29.700 0.076 0.000 0.746 81 E HN 0.147 nan 8.360 nan 0.000 0.450 82 G N 0.346 109.185 108.800 0.065 0.000 2.418 82 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 82 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 82 G C 1.370 176.287 174.900 0.028 0.000 1.158 82 G CA 0.700 45.821 45.100 0.036 0.000 0.771 82 G HN 0.383 nan 8.290 nan 0.000 0.545 83 F N 2.041 121.962 119.950 -0.047 0.000 2.102 83 F HA -0.102 4.427 4.527 0.003 0.000 0.298 83 F C 2.377 178.042 175.800 -0.226 0.000 1.105 83 F CA 1.721 59.657 58.000 -0.107 0.000 1.239 83 F CB -0.295 38.622 39.000 -0.138 0.000 0.991 83 F HN 0.149 nan 8.300 nan 0.000 0.474 84 N N 1.062 119.553 118.700 -0.349 0.000 2.149 84 N HA -0.196 4.545 4.740 0.002 0.000 0.188 84 N C 1.905 177.265 175.510 -0.250 0.000 1.019 84 N CA 1.833 54.640 53.050 -0.404 0.000 0.857 84 N CB -0.450 38.007 38.487 -0.051 0.000 0.997 84 N HN 0.463 nan 8.380 nan 0.000 0.426 85 I N 0.206 120.689 120.570 -0.144 0.000 2.208 85 I HA -0.267 3.904 4.170 0.002 0.000 0.245 85 I C 1.987 178.056 176.117 -0.079 0.000 1.097 85 I CA 0.816 62.068 61.300 -0.081 0.000 1.363 85 I CB -0.130 37.835 38.000 -0.059 0.000 1.051 85 I HN 0.150 nan 8.210 nan 0.000 0.413 86 L N -0.527 120.597 121.223 -0.165 0.000 2.109 86 L HA -0.179 4.162 4.340 0.002 0.000 0.207 86 L C 2.473 179.275 176.870 -0.112 0.000 1.086 86 L CA 0.619 55.401 54.840 -0.097 0.000 0.760 86 L CB -0.435 41.552 42.059 -0.120 0.000 0.910 86 L HN 0.250 nan 8.230 nan 0.000 0.437 87 L N 0.041 121.013 121.223 -0.419 0.000 2.017 87 L HA -0.237 4.104 4.340 0.002 0.000 0.208 87 L C 2.053 178.921 176.870 -0.003 0.000 1.073 87 L CA 1.909 56.581 54.840 -0.280 0.000 0.745 87 L CB -0.653 41.079 42.059 -0.544 0.000 0.894 87 L HN 0.194 nan 8.230 nan 0.000 0.432 88 D N -0.981 119.398 120.400 -0.036 0.000 2.123 88 D HA -0.256 4.385 4.640 0.002 0.000 0.196 88 D C 2.026 178.375 176.300 0.082 0.000 0.992 88 D CA 1.570 55.594 54.000 0.041 0.000 0.833 88 D CB -0.343 40.471 40.800 0.022 0.000 0.954 88 D HN 0.421 nan 8.370 nan 0.000 0.455 89 F N 1.282 121.218 119.950 -0.024 0.000 2.095 89 F HA -0.210 4.317 4.527 0.001 0.000 0.298 89 F C 2.330 178.128 175.800 -0.002 0.000 1.104 89 F CA 1.415 59.406 58.000 -0.016 0.000 1.232 89 F CB -0.414 38.562 39.000 -0.040 0.000 0.987 89 F HN -0.143 nan 8.300 nan 0.000 0.475 90 M N -1.258 118.211 119.600 -0.218 0.000 2.106 90 M HA -0.285 4.196 4.480 0.002 0.000 0.259 90 M C 1.753 177.825 176.300 -0.380 0.000 1.068 90 M CA 1.949 57.045 55.300 -0.340 0.000 1.100 90 M CB -0.789 31.728 32.600 -0.138 0.000 1.351 90 M HN 0.212 nan 8.290 nan 0.000 0.404 91 Y N -0.703 119.474 120.300 -0.205 0.000 2.466 91 Y HA -0.007 4.544 4.550 0.001 0.000 0.272 91 Y C 2.332 178.142 175.900 -0.150 0.000 1.169 91 Y CA 1.114 59.129 58.100 -0.141 0.000 1.285 91 Y CB 0.145 38.563 38.460 -0.069 0.000 1.078 91 Y HN 0.366 nan 8.280 nan 0.000 0.523 92 T N -7.550 106.954 114.554 -0.083 0.000 2.992 92 T HA 0.153 4.504 4.350 0.002 0.000 0.255 92 T C 0.963 175.586 174.700 -0.128 0.000 0.938 92 T CA 0.508 62.569 62.100 -0.065 0.000 0.895 92 T CB -0.111 68.757 68.868 -0.000 0.000 1.221 92 T HN -0.040 nan 8.240 nan 0.000 0.512 93 S N 0.597 116.106 115.700 -0.318 0.000 3.084 93 S HA -0.149 4.322 4.470 0.002 0.000 0.277 93 S C 0.124 174.785 174.600 0.102 0.000 1.295 93 S CA 0.671 58.721 58.200 -0.249 0.000 1.170 93 S CB -1.404 61.737 63.200 -0.099 0.000 1.412 93 S HN 0.783 nan 8.310 nan 0.000 0.669 94 R N 0.153 120.745 120.500 0.154 0.000 2.437 94 R HA 0.639 4.980 4.340 0.002 0.000 0.310 94 R C -0.922 175.564 176.300 0.310 0.000 0.955 94 R CA -0.727 55.501 56.100 0.214 0.000 0.851 94 R CB 1.482 31.844 30.300 0.103 0.000 1.161 94 R HN 0.156 nan 8.270 nan 0.000 0.446 95 L N 3.195 124.552 121.223 0.223 0.000 2.298 95 L HA 0.330 4.671 4.340 0.002 0.000 0.284 95 L C -0.474 176.396 176.870 0.001 0.000 1.013 95 L CA -0.482 54.404 54.840 0.077 0.000 0.824 95 L CB 1.323 43.295 42.059 -0.145 0.000 1.221 95 L HN 0.435 nan 8.230 nan 0.000 0.418 96 N N 5.458 124.152 118.700 -0.010 0.000 2.968 96 N HA 0.201 4.943 4.740 0.002 0.000 0.271 96 N C -1.214 174.236 175.510 -0.099 0.000 1.174 96 N CA 0.044 53.077 53.050 -0.029 0.000 1.096 96 N CB -0.260 38.223 38.487 -0.007 0.000 1.403 96 N HN 0.611 nan 8.380 nan 0.000 0.522 97 L N 2.934 124.059 121.223 -0.163 0.000 2.292 97 L HA 0.497 4.838 4.340 0.002 0.000 0.284 97 L C 0.465 177.139 176.870 -0.327 0.000 1.065 97 L CA -0.461 54.159 54.840 -0.367 0.000 0.806 97 L CB 0.803 42.510 42.059 -0.586 0.000 1.175 97 L HN 0.331 nan 8.230 nan 0.000 0.431 98 R N 1.433 121.747 120.500 -0.311 0.000 2.799 98 R HA 0.198 4.540 4.340 0.002 0.000 0.270 98 R C 0.288 176.617 176.300 0.049 0.000 1.010 98 R CA -0.800 55.286 56.100 -0.024 0.000 0.916 98 R CB 1.532 31.843 30.300 0.019 0.000 1.228 98 R HN 0.537 nan 8.270 nan 0.000 0.469 99 E N 0.612 120.967 120.200 0.259 0.000 2.097 99 E HA -0.154 4.198 4.350 0.002 0.000 0.196 99 E C 1.597 178.261 176.600 0.106 0.000 1.000 99 E CA 1.971 58.512 56.400 0.235 0.000 0.804 99 E CB -0.610 29.191 29.700 0.168 0.000 0.740 99 E HN 0.875 nan 8.360 nan 0.000 0.454 100 G N 0.481 109.318 108.800 0.063 0.000 2.598 100 G HA2 -0.196 3.765 3.960 0.002 0.000 0.215 100 G HA3 -0.196 3.765 3.960 0.002 0.000 0.215 100 G C 1.088 175.994 174.900 0.011 0.000 1.131 100 G CA 0.790 45.911 45.100 0.035 0.000 0.785 100 G HN 0.475 nan 8.290 nan 0.000 0.539 101 N N -0.762 117.928 118.700 -0.018 0.000 2.145 101 N HA 0.096 4.837 4.740 0.002 0.000 0.219 101 N C 1.573 177.036 175.510 -0.079 0.000 1.266 101 N CA -0.409 52.616 53.050 -0.042 0.000 0.902 101 N CB -0.207 38.250 38.487 -0.051 0.000 1.078 101 N HN 0.126 nan 8.380 nan 0.000 0.513 102 I N 0.790 121.297 120.570 -0.104 0.000 2.208 102 I HA -0.197 3.974 4.170 0.002 0.000 0.245 102 I C 1.232 177.307 176.117 -0.071 0.000 1.097 102 I CA 1.379 62.583 61.300 -0.161 0.000 1.363 102 I CB -0.064 37.851 38.000 -0.143 0.000 1.051 102 I HN 0.097 nan 8.210 nan 0.000 0.413 103 M N 0.686 120.274 119.600 -0.019 0.000 2.132 103 M HA -0.106 4.375 4.480 0.002 0.000 0.263 103 M C 2.515 178.807 176.300 -0.012 0.000 1.065 103 M CA 1.775 57.072 55.300 -0.005 0.000 1.122 103 M CB -1.818 30.788 32.600 0.010 0.000 1.365 103 M HN 0.308 nan 8.290 nan 0.000 0.411 104 A N 0.037 122.848 122.820 -0.014 0.000 1.898 104 A HA -0.054 4.267 4.320 0.002 0.000 0.216 104 A C 2.487 180.065 177.584 -0.011 0.000 1.181 104 A CA 1.612 53.645 52.037 -0.007 0.000 0.620 104 A CB -0.939 18.061 19.000 0.000 0.000 0.819 104 A HN 0.285 nan 8.150 nan 0.000 0.442 105 V N -0.273 119.616 119.914 -0.040 0.000 2.358 105 V HA -0.297 3.824 4.120 0.002 0.000 0.246 105 V C 2.578 178.643 176.094 -0.048 0.000 1.047 105 V CA 2.260 64.526 62.300 -0.057 0.000 1.035 105 V CB -0.648 31.106 31.823 -0.115 0.000 0.658 105 V HN 0.720 nan 8.190 nan 0.000 0.452 106 M N 0.117 119.687 119.600 -0.050 0.000 2.086 106 M HA -0.141 4.340 4.480 0.002 0.000 0.261 106 M C 2.144 178.444 176.300 -0.001 0.000 1.067 106 M CA 2.245 57.525 55.300 -0.033 0.000 1.116 106 M CB -0.275 32.310 32.600 -0.024 0.000 1.348 106 M HN 0.313 nan 8.290 nan 0.000 0.407 107 A N -0.460 122.364 122.820 0.007 0.000 1.930 107 A HA -0.131 4.190 4.320 0.002 0.000 0.217 107 A C 2.047 179.668 177.584 0.060 0.000 1.175 107 A CA 2.172 54.224 52.037 0.025 0.000 0.627 107 A CB -1.236 17.770 19.000 0.010 0.000 0.815 107 A HN 0.590 nan 8.150 nan 0.000 0.443 108 T N 0.342 114.933 114.554 0.063 0.000 2.746 108 T HA 0.000 4.351 4.350 0.002 0.000 0.267 108 T C 2.188 176.975 174.700 0.145 0.000 1.039 108 T CA 1.451 63.630 62.100 0.133 0.000 1.142 108 T CB -0.395 68.548 68.868 0.126 0.000 0.866 108 T HN 0.582 nan 8.240 nan 0.000 0.444 109 A N 1.251 124.109 122.820 0.062 0.000 1.969 109 A HA -0.008 4.313 4.320 0.002 0.000 0.218 109 A C 2.313 179.917 177.584 0.033 0.000 1.169 109 A CA 1.300 53.355 52.037 0.029 0.000 0.635 109 A CB -0.661 18.322 19.000 -0.028 0.000 0.810 109 A HN 0.450 nan 8.150 nan 0.000 0.445 110 M N -2.219 117.410 119.600 0.048 0.000 2.086 110 M HA -0.143 4.339 4.480 0.002 0.000 0.261 110 M C 2.267 178.607 176.300 0.067 0.000 1.067 110 M CA 2.044 57.372 55.300 0.047 0.000 1.116 110 M CB -0.543 32.087 32.600 0.050 0.000 1.348 110 M HN 0.604 nan 8.290 nan 0.000 0.407 111 Y N 1.257 121.542 120.300 -0.025 0.000 2.181 111 Y HA -0.164 4.387 4.550 0.002 0.000 0.288 111 Y C 1.746 177.602 175.900 -0.074 0.000 1.146 111 Y CA 1.551 59.626 58.100 -0.042 0.000 1.164 111 Y CB -0.336 38.106 38.460 -0.031 0.000 0.982 111 Y HN 0.106 nan 8.280 nan 0.000 0.515 112 L N 0.612 121.747 121.223 -0.147 0.000 2.610 112 L HA -0.070 4.271 4.340 0.002 0.000 0.232 112 L C 0.348 177.107 176.870 -0.186 0.000 1.149 112 L CA 0.683 55.361 54.840 -0.270 0.000 0.872 112 L CB -0.665 41.369 42.059 -0.042 0.000 0.992 112 L HN 0.287 nan 8.230 nan 0.000 0.447 113 Q N 0.099 119.827 119.800 -0.120 0.000 2.459 113 Q HA -0.197 4.144 4.340 0.002 0.000 0.322 113 Q C -0.258 175.717 176.000 -0.040 0.000 1.427 113 Q CA 0.631 56.389 55.803 -0.075 0.000 0.861 113 Q CB -1.395 27.284 28.738 -0.097 0.000 1.137 113 Q HN 0.489 nan 8.270 nan 0.000 0.394 114 M N 0.465 120.055 119.600 -0.017 0.000 2.480 114 M HA 0.148 4.629 4.480 0.002 0.000 0.320 114 M C 0.922 177.226 176.300 0.007 0.000 1.141 114 M CA -0.227 55.074 55.300 0.002 0.000 1.102 114 M CB 0.895 33.511 32.600 0.026 0.000 1.249 114 M HN 0.157 nan 8.290 nan 0.000 0.446 115 E N 0.985 121.195 120.200 0.017 0.000 2.107 115 E HA -0.138 4.214 4.350 0.002 0.000 0.191 115 E C 1.393 178.077 176.600 0.140 0.000 0.982 115 E CA 1.852 58.290 56.400 0.063 0.000 0.809 115 E CB 0.142 29.886 29.700 0.073 0.000 0.756 115 E HN 0.684 nan 8.360 nan 0.000 0.459 116 H N -1.115 117.944 119.070 -0.018 0.000 2.387 116 H HA -0.074 4.483 4.556 0.002 0.000 0.299 116 H C 1.996 177.279 175.328 -0.075 0.000 1.090 116 H CA 1.105 57.139 56.048 -0.024 0.000 1.332 116 H CB 0.340 30.109 29.762 0.011 0.000 1.386 116 H HN 0.080 nan 8.280 nan 0.000 0.516 117 V N 0.555 120.469 119.914 0.001 0.000 2.427 117 V HA -0.203 3.918 4.120 0.002 0.000 0.248 117 V C 2.516 178.553 176.094 -0.095 0.000 1.051 117 V CA 1.107 63.310 62.300 -0.161 0.000 1.048 117 V CB -0.303 31.346 31.823 -0.289 0.000 0.666 117 V HN 0.226 nan 8.190 nan 0.000 0.456 118 V N 0.257 120.148 119.914 -0.039 0.000 2.343 118 V HA -0.270 3.851 4.120 0.002 0.000 0.247 118 V C 2.302 178.387 176.094 -0.014 0.000 1.051 118 V CA 2.220 64.507 62.300 -0.023 0.000 1.036 118 V CB -0.707 31.115 31.823 -0.002 0.000 0.654 118 V HN 0.547 nan 8.190 nan 0.000 0.451 119 D N -0.135 120.262 120.400 -0.005 0.000 2.123 119 D HA -0.139 4.502 4.640 0.002 0.000 0.196 119 D C 2.290 178.582 176.300 -0.013 0.000 0.992 119 D CA 1.866 55.859 54.000 -0.011 0.000 0.833 119 D CB -0.404 40.379 40.800 -0.028 0.000 0.954 119 D HN 0.397 nan 8.370 nan 0.000 0.455 120 T N -0.065 114.473 114.554 -0.027 0.000 2.821 120 T HA -0.116 4.235 4.350 0.002 0.000 0.267 120 T C 2.224 176.933 174.700 0.015 0.000 1.046 120 T CA 0.754 62.843 62.100 -0.018 0.000 1.139 120 T CB -0.408 68.424 68.868 -0.061 0.000 0.871 120 T HN 0.234 nan 8.240 nan 0.000 0.454 121 C N 1.284 120.571 119.300 -0.021 0.000 2.429 121 C HA -0.020 4.441 4.460 0.002 0.000 0.277 121 C C 2.849 177.886 174.990 0.078 0.000 1.262 121 C CA 0.507 59.525 59.018 0.001 0.000 1.733 121 C CB -0.954 26.757 27.740 -0.048 0.000 2.010 121 C HN 0.537 nan 8.230 nan 0.000 0.483 122 R N 0.902 121.429 120.500 0.044 0.000 2.096 122 R HA -0.105 4.237 4.340 0.002 0.000 0.235 122 R C 2.235 178.570 176.300 0.059 0.000 1.127 122 R CA 1.226 57.354 56.100 0.047 0.000 0.968 122 R CB -0.186 30.127 30.300 0.022 0.000 0.861 122 R HN 0.586 nan 8.270 nan 0.000 0.440 123 K N -0.286 120.148 120.400 0.058 0.000 2.097 123 K HA -0.145 4.176 4.320 0.002 0.000 0.205 123 K C 1.833 178.483 176.600 0.083 0.000 1.050 123 K CA 1.287 57.605 56.287 0.051 0.000 0.938 123 K CB -0.211 32.312 32.500 0.038 0.000 0.718 123 K HN 0.088 nan 8.250 nan 0.000 0.442 124 F N 1.849 121.785 119.950 -0.024 0.000 2.126 124 F HA -0.206 4.322 4.527 0.001 0.000 0.299 124 F C 1.898 177.688 175.800 -0.015 0.000 1.096 124 F CA 1.370 59.358 58.000 -0.020 0.000 1.255 124 F CB -0.067 38.919 39.000 -0.024 0.000 0.997 124 F HN -0.097 nan 8.300 nan 0.000 0.479 125 I N 0.201 120.886 120.570 0.191 0.000 2.226 125 I HA -0.316 3.855 4.170 0.002 0.000 0.245 125 I C 2.469 178.579 176.117 -0.011 0.000 1.100 125 I CA 1.648 62.999 61.300 0.086 0.000 1.374 125 I CB -0.529 37.528 38.000 0.094 0.000 1.057 125 I HN 0.096 nan 8.210 nan 0.000 0.413 126 K N 1.353 121.749 120.400 -0.006 0.000 2.057 126 K HA -0.150 4.171 4.320 0.002 0.000 0.207 126 K C 1.949 178.513 176.600 -0.061 0.000 1.049 126 K CA 1.558 57.830 56.287 -0.025 0.000 0.931 126 K CB -0.097 32.396 32.500 -0.012 0.000 0.714 126 K HN 0.303 nan 8.250 nan 0.000 0.440 127 A N 0.343 123.105 122.820 -0.098 0.000 2.238 127 A HA 0.050 4.371 4.320 0.002 0.000 0.208 127 A C 1.000 178.469 177.584 -0.192 0.000 1.177 127 A CA 0.486 52.444 52.037 -0.132 0.000 0.804 127 A CB -0.173 18.742 19.000 -0.141 0.000 0.823 127 A HN 0.371 nan 8.150 nan 0.000 0.482 128 S N 0.000 115.571 115.700 -0.216 0.000 2.498 128 S HA 0.000 4.471 4.470 0.002 0.000 0.327 128 S CA 0.000 58.054 58.200 -0.243 0.000 1.107 128 S CB 0.000 62.986 63.200 -0.356 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517