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 1io4_1_C DATA FIRST_RESID 60 DATA SEQUENCE GELVRTDSPN FLCSVLPTHW RCNKTLPIAF KVVALGDVPD GTLVTVMAGN DATA SEQUENCE DENYSAELRN ATAAMKNQVA RFNDLRFVGR SGRGKSFTLT ITVFTNPPQV DATA SEQUENCE ATYHRAIKIT VDGPREPRRH 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 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 60 G C 0.000 174.909 174.900 0.014 0.000 0.946 60 G CA 0.000 45.110 45.100 0.016 0.000 0.502 61 E N -0.151 120.064 120.200 0.025 0.000 2.338 61 E HA 0.517 4.867 4.350 -0.001 0.000 0.272 61 E C -0.426 176.189 176.600 0.024 0.000 1.029 61 E CA -0.231 56.184 56.400 0.024 0.000 0.872 61 E CB 0.618 30.338 29.700 0.033 0.000 1.015 61 E HN 0.336 nan 8.360 nan 0.000 0.417 62 L N 3.982 125.210 121.223 0.008 0.000 2.330 62 L HA 0.673 5.012 4.340 -0.001 0.000 0.271 62 L C -0.393 176.469 176.870 -0.014 0.000 1.013 62 L CA -0.909 53.928 54.840 -0.005 0.000 0.816 62 L CB 1.816 43.863 42.059 -0.020 0.000 1.287 62 L HN 0.391 nan 8.230 nan 0.000 0.435 63 V N 1.510 121.399 119.914 -0.041 0.000 3.160 63 V HA 0.519 4.639 4.120 -0.001 0.000 0.310 63 V C -0.710 175.316 176.094 -0.114 0.000 1.181 63 V CA -0.791 61.460 62.300 -0.082 0.000 1.047 63 V CB 2.627 34.375 31.823 -0.125 0.000 1.068 63 V HN 0.717 nan 8.190 nan 0.000 0.441 64 R N 1.318 121.751 120.500 -0.113 0.000 2.490 64 R HA 0.492 4.831 4.340 -0.001 0.000 0.280 64 R C 0.081 176.297 176.300 -0.141 0.000 1.077 64 R CA 0.337 56.386 56.100 -0.085 0.000 1.065 64 R CB 1.238 31.512 30.300 -0.043 0.000 1.003 64 R HN 0.988 nan 8.270 nan 0.000 0.470 65 T N -1.665 112.858 114.554 -0.051 0.000 2.852 65 T HA 0.153 4.503 4.350 -0.001 0.000 0.281 65 T C 0.584 175.317 174.700 0.055 0.000 0.993 65 T CA -0.876 61.216 62.100 -0.014 0.000 0.933 65 T CB 0.758 69.681 68.868 0.092 0.000 1.187 65 T HN 0.398 nan 8.240 nan 0.000 0.559 66 D N 0.224 120.694 120.400 0.116 0.000 2.347 66 D HA 0.090 4.729 4.640 -0.001 0.000 0.215 66 D C 0.583 176.952 176.300 0.115 0.000 0.976 66 D CA 0.534 54.617 54.000 0.139 0.000 0.884 66 D CB 0.095 41.027 40.800 0.220 0.000 0.915 66 D HN 0.466 nan 8.370 nan 0.000 0.526 67 S N 1.446 117.222 115.700 0.128 0.000 2.429 67 S HA 0.238 4.708 4.470 -0.001 0.000 0.302 67 S C -1.843 172.845 174.600 0.147 0.000 1.115 67 S CA -1.582 56.709 58.200 0.151 0.000 1.095 67 S CB 1.712 65.041 63.200 0.215 0.000 0.987 67 S HN -0.151 nan 8.310 nan 0.000 0.474 68 P HA -0.022 nan 4.420 nan 0.000 0.236 68 P C 0.325 177.631 177.300 0.010 0.000 1.172 68 P CA 0.710 63.838 63.100 0.046 0.000 0.759 68 P CB 0.017 31.735 31.700 0.030 0.000 0.843 69 N N -1.286 117.437 118.700 0.039 0.000 2.197 69 N HA 0.129 4.869 4.740 -0.001 0.000 0.201 69 N C -0.545 174.654 175.510 -0.519 0.000 1.148 69 N CA -0.067 52.864 53.050 -0.198 0.000 0.883 69 N CB 0.334 38.704 38.487 -0.194 0.000 1.012 69 N HN -0.084 nan 8.380 nan 0.000 0.507 70 F N 0.077 120.030 119.950 0.004 0.000 2.576 70 F HA 0.537 5.063 4.527 -0.001 0.000 0.313 70 F C -0.489 175.304 175.800 -0.012 0.000 1.078 70 F CA -0.820 57.181 58.000 0.002 0.000 0.921 70 F CB 1.698 40.712 39.000 0.024 0.000 1.232 70 F HN -0.313 nan 8.300 nan 0.000 0.459 71 L N 2.604 123.922 121.223 0.158 0.000 2.381 71 L HA 0.787 5.126 4.340 -0.001 0.000 0.268 71 L C -0.872 176.027 176.870 0.048 0.000 0.997 71 L CA -0.767 54.107 54.840 0.057 0.000 0.818 71 L CB 2.118 44.177 42.059 0.000 0.000 1.310 71 L HN 0.896 nan 8.230 nan 0.000 0.416 72 C N -0.992 118.309 119.300 0.001 0.000 3.154 72 C HA 0.746 5.206 4.460 -0.001 0.000 0.312 72 C C 0.425 175.393 174.990 -0.037 0.000 1.349 72 C CA -0.851 58.131 59.018 -0.060 0.000 1.518 72 C CB 1.377 29.153 27.740 0.060 0.000 1.934 72 C HN 0.774 nan 8.230 nan 0.000 0.462 73 S N 0.268 115.881 115.700 -0.146 0.000 2.580 73 S HA 0.370 4.839 4.470 -0.001 0.000 0.266 73 S C 0.016 174.812 174.600 0.327 0.000 1.354 73 S CA -0.366 57.870 58.200 0.061 0.000 1.008 73 S CB 0.437 63.666 63.200 0.050 0.000 0.898 73 S HN 0.766 nan 8.310 nan 0.000 0.555 74 V N 2.430 122.497 119.914 0.255 0.000 2.509 74 V HA 0.350 4.469 4.120 -0.001 0.000 0.284 74 V C 0.015 176.271 176.094 0.269 0.000 1.047 74 V CA -0.436 62.048 62.300 0.307 0.000 0.952 74 V CB 0.923 32.856 31.823 0.183 0.000 0.988 74 V HN 0.589 nan 8.190 nan 0.000 0.469 75 L N 5.906 127.277 121.223 0.246 0.000 2.352 75 L HA 0.528 4.867 4.340 -0.001 0.000 0.269 75 L C -2.263 174.618 176.870 0.018 0.000 1.034 75 L CA -1.948 52.934 54.840 0.070 0.000 0.806 75 L CB 1.280 43.321 42.059 -0.029 0.000 1.244 75 L HN 0.432 nan 8.230 nan 0.000 0.447 76 P HA 0.027 nan 4.420 nan 0.000 0.267 76 P C 0.407 177.742 177.300 0.057 0.000 1.200 76 P CA -0.001 63.103 63.100 0.007 0.000 0.772 76 P CB 0.541 32.222 31.700 -0.033 0.000 0.855 77 T N 0.013 114.625 114.554 0.097 0.000 2.684 77 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 77 T C 0.660 175.441 174.700 0.136 0.000 1.036 77 T CA 1.461 63.611 62.100 0.084 0.000 1.148 77 T CB -0.509 68.409 68.868 0.084 0.000 0.863 77 T HN 0.531 nan 8.240 nan 0.000 0.436 78 H N -1.161 117.957 119.070 0.080 0.000 2.572 78 H HA 0.435 4.991 4.556 -0.001 0.000 0.359 78 H C -1.632 173.876 175.328 0.300 0.000 1.134 78 H CA -1.084 55.024 56.048 0.099 0.000 1.187 78 H CB 1.530 31.322 29.762 0.051 0.000 1.597 78 H HN 0.285 nan 8.280 nan 0.000 0.524 79 W N 5.574 126.699 121.300 -0.292 0.000 3.571 79 W HA 0.175 4.835 4.660 -0.000 0.000 0.294 79 W C -1.345 175.032 176.519 -0.237 0.000 1.257 79 W CA -0.712 56.481 57.345 -0.253 0.000 1.206 79 W CB 1.779 31.200 29.460 -0.066 0.000 1.325 79 W HN 0.612 nan 8.180 nan 0.000 0.546 80 R N 3.270 123.384 120.500 -0.644 0.000 2.537 80 R HA 0.256 4.596 4.340 -0.001 0.000 0.280 80 R C 0.562 176.802 176.300 -0.100 0.000 1.058 80 R CA 0.133 55.993 56.100 -0.399 0.000 1.057 80 R CB 0.411 30.401 30.300 -0.518 0.000 0.973 80 R HN 0.493 nan 8.270 nan 0.000 0.438 81 C N 3.850 123.136 119.300 -0.023 0.000 2.634 81 C HA 0.088 4.547 4.460 -0.001 0.000 0.417 81 C C 1.036 176.061 174.990 0.059 0.000 1.334 81 C CA -0.478 58.583 59.018 0.071 0.000 1.829 81 C CB -0.247 27.519 27.740 0.044 0.000 2.665 81 C HN 1.096 nan 8.230 nan 0.000 0.614 82 N N -0.333 118.432 118.700 0.108 0.000 2.717 82 N HA -0.252 4.488 4.740 -0.001 0.000 0.248 82 N C -0.205 175.355 175.510 0.083 0.000 1.099 82 N CA 1.937 55.033 53.050 0.077 0.000 0.843 82 N CB -0.998 37.511 38.487 0.036 0.000 1.155 82 N HN 1.018 nan 8.380 nan 0.000 0.580 83 K N 0.277 120.749 120.400 0.118 0.000 2.211 83 K HA 0.310 4.630 4.320 -0.001 0.000 0.275 83 K C -0.518 176.320 176.600 0.396 0.000 1.024 83 K CA -0.373 55.993 56.287 0.132 0.000 0.887 83 K CB 0.669 33.090 32.500 -0.132 0.000 1.084 83 K HN 0.023 nan 8.250 nan 0.000 0.463 84 T N 5.095 119.816 114.554 0.278 0.000 2.905 84 T HA 0.015 4.365 4.350 -0.001 0.000 0.299 84 T C 0.455 175.374 174.700 0.365 0.000 1.024 84 T CA -0.030 62.219 62.100 0.249 0.000 1.151 84 T CB -0.008 68.950 68.868 0.151 0.000 0.987 84 T HN 0.454 nan 8.240 nan 0.000 0.535 85 L N 6.521 127.802 121.223 0.097 0.000 2.503 85 L HA 0.037 4.376 4.340 -0.001 0.000 0.287 85 L C -0.481 176.291 176.870 -0.163 0.000 1.252 85 L CA -1.192 53.485 54.840 -0.272 0.000 0.835 85 L CB 0.048 41.948 42.059 -0.265 0.000 1.099 85 L HN 0.533 nan 8.230 nan 0.000 0.516 86 P HA -0.056 nan 4.420 nan 0.000 0.217 86 P C -0.225 177.048 177.300 -0.046 0.000 1.151 86 P CA 1.222 64.251 63.100 -0.118 0.000 0.828 86 P CB 0.094 31.674 31.700 -0.200 0.000 0.788 87 I N -3.996 116.527 120.570 -0.078 0.000 2.828 87 I HA 0.703 4.873 4.170 -0.001 0.000 0.302 87 I C -0.561 175.574 176.117 0.029 0.000 1.101 87 I CA -2.415 58.883 61.300 -0.005 0.000 1.031 87 I CB 1.143 39.149 38.000 0.009 0.000 1.231 87 I HN -0.176 nan 8.210 nan 0.000 0.427 88 A N 4.318 127.173 122.820 0.060 0.000 2.450 88 A HA 0.432 4.752 4.320 -0.001 0.000 0.255 88 A C -0.481 177.207 177.584 0.175 0.000 1.096 88 A CA -0.094 52.008 52.037 0.108 0.000 0.778 88 A CB -0.267 18.786 19.000 0.088 0.000 1.031 88 A HN 0.723 nan 8.150 nan 0.000 0.494 89 F N 2.413 122.411 119.950 0.080 0.000 2.456 89 F HA 0.422 4.948 4.527 -0.001 0.000 0.358 89 F C 0.398 176.374 175.800 0.294 0.000 1.095 89 F CA 0.351 58.429 58.000 0.130 0.000 1.216 89 F CB 0.632 39.642 39.000 0.018 0.000 1.125 89 F HN 0.525 nan 8.300 nan 0.000 0.549 90 K N 5.339 125.452 120.400 -0.479 0.000 2.378 90 K HA 0.594 4.914 4.320 -0.001 0.000 0.252 90 K C -1.527 174.796 176.600 -0.461 0.000 0.931 90 K CA -1.032 55.062 56.287 -0.320 0.000 0.794 90 K CB 2.636 35.041 32.500 -0.158 0.000 1.181 90 K HN 0.326 nan 8.250 nan 0.000 0.425 91 V N 3.042 122.835 119.914 -0.202 0.000 2.417 91 V HA 0.335 4.455 4.120 -0.001 0.000 0.291 91 V C -0.453 175.660 176.094 0.031 0.000 1.024 91 V CA -0.857 61.410 62.300 -0.055 0.000 0.861 91 V CB 1.666 33.550 31.823 0.101 0.000 0.985 91 V HN 0.480 nan 8.190 nan 0.000 0.436 92 V N 3.754 123.716 119.914 0.080 0.000 2.513 92 V HA 0.804 4.924 4.120 -0.001 0.000 0.299 92 V C 0.308 176.462 176.094 0.100 0.000 1.035 92 V CA -0.606 61.733 62.300 0.064 0.000 0.889 92 V CB 1.836 33.658 31.823 -0.002 0.000 0.988 92 V HN 0.959 nan 8.190 nan 0.000 0.440 93 A N 4.297 127.109 122.820 -0.014 0.000 2.287 93 A HA 0.712 5.031 4.320 -0.001 0.000 0.317 93 A C 0.554 177.979 177.584 -0.265 0.000 1.220 93 A CA -0.507 51.356 52.037 -0.291 0.000 0.835 93 A CB 0.723 19.633 19.000 -0.150 0.000 1.180 93 A HN 0.852 nan 8.150 nan 0.000 0.500 94 L N 3.058 124.073 121.223 -0.348 0.000 2.068 94 L HA 0.111 4.451 4.340 -0.001 0.000 0.204 94 L C 1.972 178.725 176.870 -0.196 0.000 1.076 94 L CA 0.914 55.625 54.840 -0.214 0.000 0.753 94 L CB -0.946 41.000 42.059 -0.188 0.000 0.910 94 L HN 0.758 nan 8.230 nan 0.000 0.439 95 G N -0.285 108.358 108.800 -0.262 0.000 2.529 95 G HA2 0.015 3.975 3.960 -0.001 0.000 0.277 95 G HA3 0.015 3.975 3.960 -0.001 0.000 0.277 95 G C -0.696 174.123 174.900 -0.136 0.000 1.383 95 G CA -0.336 44.659 45.100 -0.175 0.000 1.050 95 G HN 0.079 nan 8.290 nan 0.000 0.526 96 D N -0.684 119.668 120.400 -0.080 0.000 2.193 96 D HA 0.448 5.087 4.640 -0.001 0.000 0.244 96 D C -0.757 175.534 176.300 -0.014 0.000 1.064 96 D CA 0.008 53.981 54.000 -0.046 0.000 0.845 96 D CB 1.992 42.775 40.800 -0.028 0.000 1.148 96 D HN -0.040 nan 8.370 nan 0.000 0.464 97 V N 5.431 125.347 119.914 0.002 0.000 2.443 97 V HA 0.258 4.378 4.120 -0.001 0.000 0.293 97 V C -2.097 174.016 176.094 0.031 0.000 1.021 97 V CA -1.518 60.808 62.300 0.043 0.000 0.848 97 V CB 2.029 33.911 31.823 0.097 0.000 0.998 97 V HN 0.416 nan 8.190 nan 0.000 0.424 98 P HA 0.080 nan 4.420 nan 0.000 0.266 98 P C -0.430 176.882 177.300 0.020 0.000 1.195 98 P CA -0.070 63.042 63.100 0.020 0.000 0.768 98 P CB 0.739 32.453 31.700 0.022 0.000 0.838 99 D N 1.196 121.601 120.400 0.008 0.000 2.362 99 D HA 0.164 4.804 4.640 -0.001 0.000 0.238 99 D C 1.685 177.986 176.300 0.001 0.000 1.212 99 D CA 1.219 55.219 54.000 0.000 0.000 0.902 99 D CB 0.019 40.814 40.800 -0.008 0.000 1.180 99 D HN 0.696 nan 8.370 nan 0.000 0.445 100 G N 0.278 109.072 108.800 -0.010 0.000 2.320 100 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.242 100 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.242 100 G C 0.597 175.493 174.900 -0.007 0.000 1.033 100 G CA 0.497 45.589 45.100 -0.013 0.000 0.620 100 G HN 0.602 nan 8.290 nan 0.000 0.517 101 T N 3.187 117.751 114.554 0.016 0.000 2.778 101 T HA 0.373 4.722 4.350 -0.001 0.000 0.282 101 T C 1.054 175.773 174.700 0.032 0.000 0.983 101 T CA 0.230 62.359 62.100 0.047 0.000 1.193 101 T CB 0.362 69.277 68.868 0.079 0.000 0.938 101 T HN 0.387 nan 8.240 nan 0.000 0.523 102 L N 3.768 125.002 121.223 0.019 0.000 2.452 102 L HA 0.462 4.801 4.340 -0.001 0.000 0.267 102 L C 0.143 177.048 176.870 0.058 0.000 1.188 102 L CA -0.424 54.379 54.840 -0.062 0.000 0.821 102 L CB 0.574 42.474 42.059 -0.266 0.000 1.102 102 L HN 0.328 nan 8.230 nan 0.000 0.470 103 V N 0.370 120.294 119.914 0.017 0.000 2.888 103 V HA 0.599 4.719 4.120 -0.001 0.000 0.309 103 V C -0.318 175.909 176.094 0.221 0.000 1.114 103 V CA -0.543 61.865 62.300 0.180 0.000 0.940 103 V CB 2.393 34.283 31.823 0.113 0.000 1.021 103 V HN 0.938 nan 8.190 nan 0.000 0.426 104 T N 0.536 115.293 114.554 0.338 0.000 2.923 104 T HA 0.810 5.160 4.350 -0.001 0.000 0.311 104 T C -0.810 174.029 174.700 0.232 0.000 1.183 104 T CA -0.641 61.626 62.100 0.278 0.000 1.020 104 T CB 1.714 70.681 68.868 0.166 0.000 1.165 104 T HN 1.189 nan 8.240 nan 0.000 0.482 105 V N 0.363 120.328 119.914 0.084 0.000 2.881 105 V HA 0.959 5.078 4.120 -0.001 0.000 0.316 105 V C -0.708 175.353 176.094 -0.054 0.000 1.070 105 V CA -1.187 61.103 62.300 -0.017 0.000 0.976 105 V CB 1.500 33.202 31.823 -0.202 0.000 1.038 105 V HN 1.121 nan 8.190 nan 0.000 0.446 106 M N 2.304 121.871 119.600 -0.055 0.000 2.578 106 M HA 0.852 5.332 4.480 -0.001 0.000 0.276 106 M C -0.867 175.361 176.300 -0.121 0.000 1.245 106 M CA -0.378 54.872 55.300 -0.082 0.000 0.871 106 M CB 2.662 35.237 32.600 -0.041 0.000 1.722 106 M HN 1.110 nan 8.290 nan 0.000 0.473 107 A N 0.663 123.348 122.820 -0.226 0.000 2.455 107 A HA 0.941 5.260 4.320 -0.001 0.000 0.300 107 A C -0.632 176.690 177.584 -0.437 0.000 1.040 107 A CA -0.380 51.442 52.037 -0.358 0.000 0.697 107 A CB 1.543 20.201 19.000 -0.571 0.000 1.265 107 A HN 0.938 nan 8.150 nan 0.000 0.407 108 G N 0.175 108.849 108.800 -0.210 0.000 3.075 108 G HA2 0.747 4.707 3.960 -0.001 0.000 0.253 108 G HA3 0.747 4.707 3.960 -0.001 0.000 0.253 108 G C -0.712 174.275 174.900 0.145 0.000 1.353 108 G CA -0.790 44.279 45.100 -0.051 0.000 1.051 108 G HN 0.914 nan 8.290 nan 0.000 0.553 109 N N -1.163 117.638 118.700 0.169 0.000 4.526 109 N HA -0.043 4.696 4.740 -0.001 0.000 0.186 109 N C -0.030 175.567 175.510 0.144 0.000 1.053 109 N CA -0.212 52.951 53.050 0.188 0.000 1.091 109 N CB 1.359 40.013 38.487 0.278 0.000 1.605 109 N HN 0.621 nan 8.380 nan 0.000 0.717 110 D N 1.360 121.821 120.400 0.102 0.000 2.203 110 D HA -0.249 4.391 4.640 -0.001 0.000 0.199 110 D C 0.939 177.291 176.300 0.088 0.000 0.997 110 D CA 1.512 55.561 54.000 0.082 0.000 0.863 110 D CB 0.258 41.091 40.800 0.054 0.000 0.928 110 D HN 0.677 nan 8.370 nan 0.000 0.458 111 E N 0.046 120.298 120.200 0.086 0.000 2.364 111 E HA -0.019 4.331 4.350 -0.001 0.000 0.196 111 E C 0.086 176.752 176.600 0.110 0.000 0.990 111 E CA -0.150 56.297 56.400 0.078 0.000 0.886 111 E CB 0.451 30.173 29.700 0.037 0.000 0.866 111 E HN -0.016 nan 8.360 nan 0.000 0.493 112 N N -0.366 118.425 118.700 0.151 0.000 2.480 112 N HA 0.010 4.750 4.740 -0.001 0.000 0.289 112 N C -0.388 175.213 175.510 0.152 0.000 1.073 112 N CA -0.376 52.760 53.050 0.144 0.000 0.885 112 N CB 1.000 39.635 38.487 0.246 0.000 1.421 112 N HN 0.091 nan 8.380 nan 0.000 0.503 113 Y N 1.573 121.898 120.300 0.043 0.000 2.510 113 Y HA 0.455 5.005 4.550 -0.000 0.000 0.273 113 Y C 0.176 176.056 175.900 -0.034 0.000 1.119 113 Y CA -0.252 57.854 58.100 0.010 0.000 1.286 113 Y CB 0.436 38.901 38.460 0.009 0.000 1.061 113 Y HN 0.283 nan 8.280 nan 0.000 0.542 114 S N 0.865 116.358 115.700 -0.345 0.000 2.446 114 S HA 0.694 5.164 4.470 -0.001 0.000 0.230 114 S C -0.698 173.719 174.600 -0.305 0.000 1.051 114 S CA -0.617 57.420 58.200 -0.271 0.000 1.113 114 S CB -0.042 63.036 63.200 -0.204 0.000 1.184 114 S HN 0.655 nan 8.310 nan 0.000 0.435 115 A N 2.748 125.367 122.820 -0.336 0.000 2.371 115 A HA 0.491 4.811 4.320 -0.001 0.000 0.257 115 A C 0.290 177.776 177.584 -0.163 0.000 1.089 115 A CA -0.331 51.539 52.037 -0.279 0.000 0.794 115 A CB 0.257 18.904 19.000 -0.588 0.000 1.029 115 A HN 0.795 nan 8.150 nan 0.000 0.488 116 E N 1.892 122.046 120.200 -0.077 0.000 2.265 116 E HA 0.356 4.706 4.350 -0.001 0.000 0.272 116 E C -0.898 175.680 176.600 -0.036 0.000 1.067 116 E CA -0.035 56.333 56.400 -0.052 0.000 0.900 116 E CB 0.221 29.907 29.700 -0.023 0.000 1.017 116 E HN 0.542 nan 8.360 nan 0.000 0.431 117 L N 4.254 125.430 121.223 -0.080 0.000 2.303 117 L HA 0.595 4.935 4.340 -0.001 0.000 0.266 117 L C 0.138 176.932 176.870 -0.127 0.000 1.011 117 L CA -1.089 53.667 54.840 -0.139 0.000 0.818 117 L CB 1.914 43.842 42.059 -0.219 0.000 1.326 117 L HN 0.537 nan 8.230 nan 0.000 0.435 118 R N 1.988 122.388 120.500 -0.168 0.000 2.476 118 R HA 0.302 4.642 4.340 -0.001 0.000 0.305 118 R C -0.960 175.270 176.300 -0.116 0.000 0.965 118 R CA -0.747 55.288 56.100 -0.109 0.000 0.867 118 R CB 1.279 31.535 30.300 -0.073 0.000 1.176 118 R HN 0.695 nan 8.270 nan 0.000 0.447 119 N N 1.256 119.919 118.700 -0.061 0.000 2.699 119 N HA -0.183 4.557 4.740 -0.001 0.000 0.257 119 N C -0.314 175.197 175.510 0.001 0.000 1.077 119 N CA 0.992 54.038 53.050 -0.007 0.000 0.702 119 N CB -1.163 37.333 38.487 0.015 0.000 0.886 119 N HN 0.786 nan 8.380 nan 0.000 0.549 120 A N -1.109 121.693 122.820 -0.029 0.000 2.500 120 A HA 0.299 4.619 4.320 -0.001 0.000 0.267 120 A C 0.515 178.227 177.584 0.214 0.000 1.290 120 A CA 0.247 52.238 52.037 -0.076 0.000 0.928 120 A CB 0.513 19.401 19.000 -0.185 0.000 1.066 120 A HN 0.239 nan 8.150 nan 0.000 0.516 121 T N 1.170 115.874 114.554 0.251 0.000 2.791 121 T HA 0.660 5.010 4.350 -0.001 0.000 0.288 121 T C -0.213 174.561 174.700 0.124 0.000 0.999 121 T CA 0.175 62.385 62.100 0.184 0.000 0.952 121 T CB 1.312 70.188 68.868 0.013 0.000 0.938 121 T HN 0.533 nan 8.240 nan 0.000 0.444 122 A N 2.391 125.186 122.820 -0.042 0.000 2.479 122 A HA 0.969 5.289 4.320 -0.001 0.000 0.296 122 A C -0.953 176.483 177.584 -0.247 0.000 1.121 122 A CA -1.004 50.832 52.037 -0.336 0.000 0.743 122 A CB 1.421 19.770 19.000 -1.084 0.000 1.323 122 A HN 0.960 nan 8.150 nan 0.000 0.415 123 A N 0.710 123.400 122.820 -0.216 0.000 2.303 123 A HA 0.636 4.955 4.320 -0.001 0.000 0.320 123 A C -0.169 177.338 177.584 -0.128 0.000 1.192 123 A CA -0.513 51.443 52.037 -0.135 0.000 0.821 123 A CB 0.364 19.307 19.000 -0.096 0.000 1.188 123 A HN 1.215 nan 8.150 nan 0.000 0.492 124 M N 2.609 122.162 119.600 -0.078 0.000 2.248 124 M HA 0.237 4.717 4.480 -0.001 0.000 0.345 124 M C 0.030 176.305 176.300 -0.042 0.000 1.243 124 M CA 1.082 56.354 55.300 -0.048 0.000 1.090 124 M CB -0.021 32.588 32.600 0.015 0.000 1.683 124 M HN 0.601 nan 8.290 nan 0.000 0.450 125 K N 4.135 124.509 120.400 -0.044 0.000 2.615 125 K HA 0.221 4.540 4.320 -0.001 0.000 0.249 125 K C -0.663 175.919 176.600 -0.030 0.000 0.977 125 K CA -0.388 55.878 56.287 -0.036 0.000 0.833 125 K CB 0.657 33.130 32.500 -0.045 0.000 1.208 125 K HN 0.822 nan 8.250 nan 0.000 0.443 126 N N 3.916 122.603 118.700 -0.021 0.000 2.756 126 N HA -0.197 4.543 4.740 -0.001 0.000 0.248 126 N C -0.579 174.918 175.510 -0.022 0.000 1.062 126 N CA 1.536 54.574 53.050 -0.021 0.000 0.696 126 N CB -0.434 38.040 38.487 -0.023 0.000 0.946 126 N HN 0.866 nan 8.380 nan 0.000 0.548 127 Q N -4.237 115.555 119.800 -0.014 0.000 2.305 127 Q HA -0.197 4.143 4.340 -0.001 0.000 0.203 127 Q C -0.725 175.272 176.000 -0.004 0.000 0.663 127 Q CA 1.599 57.395 55.803 -0.012 0.000 1.389 127 Q CB -1.928 26.791 28.738 -0.033 0.000 1.566 127 Q HN 0.445 nan 8.270 nan 0.000 0.755 128 V N -0.075 119.828 119.914 -0.017 0.000 2.735 128 V HA 0.798 4.918 4.120 -0.001 0.000 0.310 128 V C -0.246 175.807 176.094 -0.068 0.000 1.061 128 V CA -0.397 61.884 62.300 -0.031 0.000 0.913 128 V CB 2.111 33.908 31.823 -0.043 0.000 1.005 128 V HN 0.212 nan 8.190 nan 0.000 0.428 129 A N 4.592 127.354 122.820 -0.096 0.000 2.280 129 A HA 0.680 5.000 4.320 -0.001 0.000 0.320 129 A C -0.075 177.334 177.584 -0.292 0.000 1.366 129 A CA -0.439 51.462 52.037 -0.227 0.000 0.938 129 A CB 0.263 19.136 19.000 -0.212 0.000 1.157 129 A HN 0.635 nan 8.150 nan 0.000 0.536 130 R N 3.429 123.755 120.500 -0.289 0.000 2.265 130 R HA 0.409 4.749 4.340 -0.001 0.000 0.328 130 R C -1.796 174.364 176.300 -0.232 0.000 0.969 130 R CA -0.379 55.613 56.100 -0.180 0.000 0.832 130 R CB 0.289 30.534 30.300 -0.092 0.000 1.139 130 R HN 0.524 nan 8.270 nan 0.000 0.457 131 F N 2.860 122.822 119.950 0.021 0.000 2.411 131 F HA 0.239 4.765 4.527 -0.000 0.000 0.350 131 F C 1.401 177.218 175.800 0.028 0.000 1.114 131 F CA -0.264 57.764 58.000 0.047 0.000 1.135 131 F CB 0.932 40.011 39.000 0.132 0.000 1.120 131 F HN 0.412 nan 8.300 nan 0.000 0.495 132 N N 3.328 122.137 118.700 0.183 0.000 2.663 132 N HA 0.038 4.778 4.740 -0.001 0.000 0.250 132 N C -0.774 174.790 175.510 0.091 0.000 1.129 132 N CA -0.001 53.110 53.050 0.102 0.000 0.995 132 N CB -0.073 38.446 38.487 0.053 0.000 1.324 132 N HN 0.732 nan 8.380 nan 0.000 0.512 133 D N 2.006 122.454 120.400 0.080 0.000 2.872 133 D HA -0.194 4.446 4.640 -0.001 0.000 0.248 133 D C -0.961 175.330 176.300 -0.015 0.000 1.104 133 D CA 0.180 54.202 54.000 0.037 0.000 0.784 133 D CB -0.898 39.921 40.800 0.031 0.000 1.036 133 D HN 0.484 nan 8.370 nan 0.000 0.426 134 L N 1.667 122.856 121.223 -0.056 0.000 2.418 134 L HA 0.378 4.717 4.340 -0.001 0.000 0.274 134 L C 0.276 176.950 176.870 -0.327 0.000 1.135 134 L CA 0.572 55.260 54.840 -0.252 0.000 0.870 134 L CB 0.378 42.173 42.059 -0.439 0.000 1.154 134 L HN 0.203 nan 8.230 nan 0.000 0.462 135 R N 4.814 125.122 120.500 -0.320 0.000 2.562 135 R HA 0.469 4.809 4.340 -0.001 0.000 0.298 135 R C -1.248 174.863 176.300 -0.315 0.000 0.961 135 R CA -0.585 55.384 56.100 -0.218 0.000 0.881 135 R CB 1.489 31.757 30.300 -0.053 0.000 1.159 135 R HN 0.459 nan 8.270 nan 0.000 0.450 136 F N 1.326 121.284 119.950 0.014 0.000 2.408 136 F HA 0.222 4.749 4.527 -0.001 0.000 0.344 136 F C 1.071 176.904 175.800 0.055 0.000 1.112 136 F CA -0.442 57.570 58.000 0.021 0.000 1.096 136 F CB 1.630 40.684 39.000 0.090 0.000 1.129 136 F HN 0.237 nan 8.300 nan 0.000 0.486 137 V N 1.996 122.039 119.914 0.214 0.000 2.911 137 V HA 0.204 4.323 4.120 -0.001 0.000 0.237 137 V C 1.241 177.423 176.094 0.146 0.000 1.156 137 V CA 0.587 62.970 62.300 0.137 0.000 1.180 137 V CB 0.055 31.913 31.823 0.059 0.000 0.932 137 V HN 0.822 nan 8.190 nan 0.000 0.483 138 G N 0.603 109.495 108.800 0.154 0.000 2.442 138 G HA2 0.379 4.339 3.960 -0.001 0.000 0.249 138 G HA3 0.379 4.339 3.960 -0.001 0.000 0.249 138 G C -0.164 174.894 174.900 0.262 0.000 1.263 138 G CA -0.194 45.001 45.100 0.158 0.000 0.846 138 G HN 0.259 nan 8.290 nan 0.000 0.555 139 R N -0.067 120.515 120.500 0.136 0.000 2.774 139 R HA 0.254 4.594 4.340 -0.001 0.000 0.269 139 R C 1.604 177.876 176.300 -0.047 0.000 1.068 139 R CA 0.679 56.798 56.100 0.032 0.000 1.180 139 R CB 0.563 30.852 30.300 -0.017 0.000 1.077 139 R HN 0.603 nan 8.270 nan 0.000 0.513 140 S N -0.630 114.804 115.700 -0.444 0.000 2.578 140 S HA 0.303 4.773 4.470 -0.001 0.000 0.231 140 S C 0.402 174.780 174.600 -0.371 0.000 0.994 140 S CA -0.051 57.639 58.200 -0.851 0.000 0.956 140 S CB 0.339 62.491 63.200 -1.747 0.000 0.870 140 S HN 0.984 nan 8.310 nan 0.000 0.494 141 G N 2.123 110.800 108.800 -0.204 0.000 3.172 141 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.686 141 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.686 141 G C -0.514 174.307 174.900 -0.133 0.000 1.009 141 G CA -0.719 44.306 45.100 -0.125 0.000 0.787 141 G HN 0.588 nan 8.290 nan 0.000 0.559 142 R N 1.467 121.910 120.500 -0.095 0.000 2.587 142 R HA 0.265 4.605 4.340 -0.001 0.000 0.268 142 R C 1.940 178.176 176.300 -0.106 0.000 0.978 142 R CA 2.026 58.068 56.100 -0.097 0.000 1.097 142 R CB -0.232 30.026 30.300 -0.070 0.000 0.917 142 R HN 2.440 nan 8.270 nan 0.000 0.414 143 G N 3.034 111.759 108.800 -0.126 0.000 2.366 143 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.263 143 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.263 143 G C -0.060 174.771 174.900 -0.115 0.000 0.986 143 G CA 1.224 46.255 45.100 -0.115 0.000 0.632 143 G HN 0.596 nan 8.290 nan 0.000 0.555 144 K N 0.464 120.787 120.400 -0.129 0.000 2.098 144 K HA 0.659 4.979 4.320 -0.001 0.000 0.258 144 K C -0.195 176.281 176.600 -0.207 0.000 0.973 144 K CA -0.341 55.866 56.287 -0.134 0.000 0.898 144 K CB 1.595 34.027 32.500 -0.112 0.000 1.057 144 K HN 0.143 nan 8.250 nan 0.000 0.447 145 S N 0.629 116.219 115.700 -0.183 0.000 2.677 145 S HA 0.512 4.982 4.470 -0.001 0.000 0.304 145 S C -0.600 173.877 174.600 -0.205 0.000 1.108 145 S CA -0.791 57.262 58.200 -0.245 0.000 0.944 145 S CB 0.713 63.823 63.200 -0.149 0.000 1.127 145 S HN 0.357 nan 8.310 nan 0.000 0.511 146 F N 0.770 120.607 119.950 -0.188 0.000 2.362 146 F HA 0.447 4.974 4.527 -0.000 0.000 0.311 146 F C 0.863 176.544 175.800 -0.198 0.000 1.161 146 F CA -0.466 57.413 58.000 -0.201 0.000 1.085 146 F CB 1.224 40.033 39.000 -0.318 0.000 1.311 146 F HN 0.275 nan 8.300 nan 0.000 0.524 147 T N 2.669 117.264 114.554 0.069 0.000 2.890 147 T HA 0.434 4.784 4.350 -0.001 0.000 0.295 147 T C -0.916 173.712 174.700 -0.120 0.000 0.993 147 T CA -0.650 61.401 62.100 -0.082 0.000 0.979 147 T CB 0.926 69.728 68.868 -0.110 0.000 0.967 147 T HN 0.383 nan 8.240 nan 0.000 0.441 148 L N 1.348 122.484 121.223 -0.146 0.000 2.360 148 L HA 0.911 5.250 4.340 -0.001 0.000 0.271 148 L C 0.007 176.851 176.870 -0.043 0.000 1.057 148 L CA -0.418 54.362 54.840 -0.099 0.000 0.803 148 L CB 0.938 42.943 42.059 -0.090 0.000 1.207 148 L HN 0.328 nan 8.230 nan 0.000 0.445 149 T N 3.471 118.006 114.554 -0.032 0.000 2.821 149 T HA 0.579 4.929 4.350 -0.001 0.000 0.307 149 T C -0.033 174.685 174.700 0.030 0.000 1.034 149 T CA -0.060 62.035 62.100 -0.009 0.000 0.953 149 T CB 0.184 69.037 68.868 -0.025 0.000 0.968 149 T HN 0.433 nan 8.240 nan 0.000 0.462 150 I N 3.438 124.040 120.570 0.054 0.000 2.365 150 I HA 0.308 4.478 4.170 -0.001 0.000 0.291 150 I C 0.361 176.471 176.117 -0.013 0.000 1.004 150 I CA -0.367 60.980 61.300 0.078 0.000 1.311 150 I CB 1.151 39.212 38.000 0.103 0.000 1.401 150 I HN 0.476 nan 8.210 nan 0.000 0.491 151 T N 5.463 120.045 114.554 0.047 0.000 2.833 151 T HA 0.385 4.735 4.350 -0.001 0.000 0.297 151 T C -0.247 174.480 174.700 0.045 0.000 1.015 151 T CA -0.586 61.489 62.100 -0.041 0.000 0.963 151 T CB 1.265 70.112 68.868 -0.036 0.000 0.955 151 T HN 0.189 nan 8.240 nan 0.000 0.449 152 V N 3.720 123.555 119.914 -0.132 0.000 2.348 152 V HA 0.326 4.446 4.120 -0.001 0.000 0.270 152 V C -0.247 175.864 176.094 0.029 0.000 1.037 152 V CA -0.815 61.479 62.300 -0.011 0.000 0.872 152 V CB -0.391 31.327 31.823 -0.174 0.000 1.002 152 V HN 0.774 nan 8.190 nan 0.000 0.464 153 F N 4.400 124.343 119.950 -0.012 0.000 2.679 153 F HA 0.332 4.859 4.527 -0.001 0.000 0.351 153 F C 1.270 177.080 175.800 0.016 0.000 1.279 153 F CA -0.187 57.815 58.000 0.003 0.000 1.227 153 F CB -0.391 38.612 39.000 0.004 0.000 1.623 153 F HN 0.624 nan 8.300 nan 0.000 0.666 154 T N -1.922 112.689 114.554 0.096 0.000 2.883 154 T HA 0.448 4.798 4.350 -0.001 0.000 0.284 154 T C -0.181 174.544 174.700 0.042 0.000 1.041 154 T CA -1.254 60.895 62.100 0.082 0.000 1.007 154 T CB 1.523 70.442 68.868 0.086 0.000 1.220 154 T HN 0.112 nan 8.240 nan 0.000 0.552 155 N N 3.115 121.840 118.700 0.041 0.000 2.527 155 N HA 0.388 5.128 4.740 -0.001 0.000 0.236 155 N C -1.966 173.556 175.510 0.020 0.000 0.999 155 N CA -0.784 52.281 53.050 0.025 0.000 0.935 155 N CB 0.889 39.392 38.487 0.028 0.000 1.132 155 N HN 0.638 nan 8.380 nan 0.000 0.511 156 P HA 0.552 nan 4.420 nan 0.000 0.287 156 P C -2.923 174.358 177.300 -0.032 0.000 1.296 156 P CA -1.575 61.519 63.100 -0.012 0.000 0.811 156 P CB 0.379 32.070 31.700 -0.016 0.000 1.211 157 P HA 0.236 nan 4.420 nan 0.000 0.275 157 P C -0.586 176.642 177.300 -0.121 0.000 1.227 157 P CA 0.150 63.147 63.100 -0.171 0.000 0.781 157 P CB 0.406 31.896 31.700 -0.350 0.000 0.906 158 Q N 0.543 120.275 119.800 -0.113 0.000 2.306 158 Q HA 0.650 4.990 4.340 -0.001 0.000 0.265 158 Q C -1.094 174.809 176.000 -0.163 0.000 1.022 158 Q CA -0.992 54.769 55.803 -0.069 0.000 0.853 158 Q CB 2.117 30.886 28.738 0.052 0.000 1.327 158 Q HN 0.142 nan 8.270 nan 0.000 0.449 159 V N 0.946 120.794 119.914 -0.110 0.000 2.638 159 V HA 0.739 4.858 4.120 -0.001 0.000 0.306 159 V C -1.206 174.848 176.094 -0.067 0.000 1.052 159 V CA -0.588 61.643 62.300 -0.116 0.000 0.885 159 V CB 1.865 33.640 31.823 -0.081 0.000 0.999 159 V HN 0.846 nan 8.190 nan 0.000 0.424 160 A N 3.295 126.066 122.820 -0.081 0.000 2.330 160 A HA 0.869 5.189 4.320 -0.001 0.000 0.313 160 A C -0.013 177.592 177.584 0.034 0.000 1.124 160 A CA -0.460 51.578 52.037 0.001 0.000 0.774 160 A CB 1.348 20.343 19.000 -0.009 0.000 1.198 160 A HN 0.862 nan 8.150 nan 0.000 0.465 161 T N -0.695 113.893 114.554 0.056 0.000 2.943 161 T HA 0.623 4.973 4.350 -0.001 0.000 0.284 161 T C -0.613 174.158 174.700 0.119 0.000 1.015 161 T CA -0.527 61.573 62.100 0.000 0.000 1.042 161 T CB 1.241 70.027 68.868 -0.137 0.000 1.055 161 T HN 0.735 nan 8.240 nan 0.000 0.500 162 Y N 1.450 121.687 120.300 -0.105 0.000 2.484 162 Y HA 0.269 4.818 4.550 -0.001 0.000 0.348 162 Y C -0.575 175.304 175.900 -0.035 0.000 1.103 162 Y CA -1.183 56.929 58.100 0.020 0.000 1.317 162 Y CB 0.400 38.908 38.460 0.081 0.000 1.096 162 Y HN 0.845 nan 8.280 nan 0.000 0.568 163 H N 3.967 123.205 119.070 0.281 0.000 2.836 163 H HA 0.108 4.664 4.556 -0.001 0.000 0.368 163 H C 0.139 175.510 175.328 0.072 0.000 1.164 163 H CA 0.803 56.929 56.048 0.130 0.000 1.425 163 H CB 0.464 30.294 29.762 0.113 0.000 1.414 163 H HN 0.589 nan 8.280 nan 0.000 0.614 164 R N 0.057 120.627 120.500 0.118 0.000 2.747 164 R HA -0.257 4.083 4.340 -0.001 0.000 0.236 164 R C 0.039 176.291 176.300 -0.081 0.000 0.819 164 R CA 0.531 56.642 56.100 0.019 0.000 0.575 164 R CB -1.844 28.490 30.300 0.056 0.000 1.219 164 R HN 0.650 nan 8.270 nan 0.000 0.518 165 A N 1.974 124.618 122.820 -0.293 0.000 1.871 165 A HA 0.341 4.661 4.320 -0.001 0.000 0.211 165 A C 1.210 178.563 177.584 -0.384 0.000 1.207 165 A CA 1.212 52.844 52.037 -0.675 0.000 0.620 165 A CB 0.475 18.870 19.000 -1.008 0.000 0.860 165 A HN 0.645 nan 8.150 nan 0.000 0.450 166 I N -1.436 118.949 120.570 -0.308 0.000 2.918 166 I HA 0.364 4.534 4.170 -0.001 0.000 0.301 166 I C -1.554 174.405 176.117 -0.263 0.000 1.312 166 I CA -0.840 60.311 61.300 -0.249 0.000 1.007 166 I CB 2.165 39.957 38.000 -0.347 0.000 1.281 166 I HN 0.108 nan 8.210 nan 0.000 0.440 167 K N 6.972 127.282 120.400 -0.150 0.000 2.235 167 K HA 0.543 4.862 4.320 -0.001 0.000 0.266 167 K C -1.531 175.028 176.600 -0.068 0.000 0.980 167 K CA -0.604 55.582 56.287 -0.168 0.000 0.849 167 K CB 1.075 33.539 32.500 -0.060 0.000 1.098 167 K HN 0.403 nan 8.250 nan 0.000 0.445 168 I N 5.043 125.453 120.570 -0.266 0.000 2.359 168 I HA 0.150 4.320 4.170 -0.001 0.000 0.284 168 I C 0.333 176.414 176.117 -0.061 0.000 1.018 168 I CA -0.382 60.855 61.300 -0.106 0.000 1.173 168 I CB 0.728 38.699 38.000 -0.048 0.000 1.326 168 I HN 0.749 nan 8.210 nan 0.000 0.462 169 T N 2.066 116.639 114.554 0.032 0.000 2.949 169 T HA 0.499 4.848 4.350 -0.001 0.000 0.287 169 T C 1.012 175.703 174.700 -0.015 0.000 1.034 169 T CA -0.621 61.508 62.100 0.048 0.000 1.018 169 T CB 2.296 71.297 68.868 0.222 0.000 1.135 169 T HN 0.114 nan 8.240 nan 0.000 0.532 170 V N 0.573 120.478 119.914 -0.015 0.000 3.041 170 V HA 0.006 4.125 4.120 -0.001 0.000 0.260 170 V C 1.318 177.373 176.094 -0.064 0.000 1.105 170 V CA 1.597 63.877 62.300 -0.033 0.000 1.125 170 V CB -0.476 31.334 31.823 -0.020 0.000 0.730 170 V HN 0.844 nan 8.190 nan 0.000 0.479 171 D N -0.790 119.570 120.400 -0.067 0.000 2.423 171 D HA 0.295 4.935 4.640 -0.001 0.000 0.212 171 D C 1.137 177.322 176.300 -0.192 0.000 1.060 171 D CA 1.038 54.979 54.000 -0.098 0.000 0.872 171 D CB 0.654 41.425 40.800 -0.048 0.000 1.012 171 D HN 0.411 nan 8.370 nan 0.000 0.503 172 G N 1.393 110.029 108.800 -0.275 0.000 2.915 172 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.337 172 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.337 172 G C -2.493 172.157 174.900 -0.417 0.000 1.477 172 G CA -1.028 43.719 45.100 -0.588 0.000 0.916 172 G HN 0.001 nan 8.290 nan 0.000 0.550 173 P HA 0.220 nan 4.420 nan 0.000 0.261 173 P C 0.177 177.438 177.300 -0.065 0.000 1.183 173 P CA 0.646 63.716 63.100 -0.050 0.000 0.761 173 P CB 0.322 32.019 31.700 -0.004 0.000 0.785 174 R N 2.203 122.701 120.500 -0.003 0.000 2.750 174 R HA 0.350 4.690 4.340 -0.001 0.000 0.281 174 R C -0.095 176.205 176.300 -0.000 0.000 0.972 174 R CA -1.029 55.059 56.100 -0.020 0.000 0.912 174 R CB 1.761 32.049 30.300 -0.020 0.000 1.187 174 R HN 0.425 nan 8.270 nan 0.000 0.464 175 E N 3.283 123.479 120.200 -0.006 0.000 2.415 175 E HA 0.050 4.400 4.350 -0.001 0.000 0.262 175 E C -1.837 174.767 176.600 0.007 0.000 1.038 175 E CA -1.355 55.047 56.400 0.003 0.000 0.921 175 E CB 0.556 30.256 29.700 0.001 0.000 0.950 175 E HN 0.245 nan 8.360 nan 0.000 0.438 176 P HA -0.055 nan 4.420 nan 0.000 0.258 176 P C -0.764 176.546 177.300 0.016 0.000 1.187 176 P CA 0.076 63.184 63.100 0.013 0.000 0.767 176 P CB 0.476 32.184 31.700 0.014 0.000 0.770 177 R N 3.976 124.486 120.500 0.017 0.000 2.504 177 R HA -0.068 4.271 4.340 -0.001 0.000 0.291 177 R C 0.379 176.708 176.300 0.048 0.000 0.974 177 R CA 0.513 56.629 56.100 0.027 0.000 1.077 177 R CB -0.130 30.183 30.300 0.023 0.000 0.926 177 R HN 0.351 nan 8.270 nan 0.000 0.407 178 R N 3.817 124.344 120.500 0.047 0.000 3.266 178 R HA 0.105 4.445 4.340 -0.001 0.000 0.224 178 R C -0.061 176.283 176.300 0.073 0.000 1.525 178 R CA -0.160 55.968 56.100 0.046 0.000 1.364 178 R CB -0.059 30.252 30.300 0.019 0.000 1.276 178 R HN 0.549 nan 8.270 nan 0.000 0.660 179 H N 0.000 119.067 119.070 -0.005 0.000 2.539 179 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 179 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 179 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496