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 3g66_1_A DATA FIRST_RESID 47 DATA SEQUENCE NEVIKEFDET VSQMDKAELE ERWRLAQAFN ATLKPSEILD PFTXXXXXXX DATA SEQUENCE XSEYANMLKV HERIGYVEIP AIDQEIPMYV GTSEDILQKG AGLLEGASLP DATA SEQUENCE VGGENTHTVI TAHRGLPTAE LFSQLDKMKK GDIFYLHVLD QVLAYQVDQI DATA SEQUENCE VTVEPNDFEP VLIQHGEDYA TLLTCTPYMI NSHRLLVRGK RIPYTAPI 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 47 N HA 0.000 nan 4.740 nan 0.000 0.220 47 N C 0.000 175.469 175.510 -0.069 0.000 1.280 47 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 47 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 48 E N 0.399 120.577 120.200 -0.038 0.000 2.077 48 E HA 0.074 4.413 4.350 -0.018 0.000 0.193 48 E C 2.312 178.902 176.600 -0.018 0.000 0.989 48 E CA 2.053 58.439 56.400 -0.023 0.000 0.800 48 E CB -0.982 28.712 29.700 -0.010 0.000 0.746 48 E HN 0.862 nan 8.360 nan 0.000 0.452 49 V N 0.540 120.444 119.914 -0.017 0.000 2.343 49 V HA -0.204 3.906 4.120 -0.018 0.000 0.247 49 V C 2.644 178.730 176.094 -0.013 0.000 1.051 49 V CA 1.835 64.140 62.300 0.008 0.000 1.036 49 V CB -0.359 31.481 31.823 0.027 0.000 0.654 49 V HN 0.575 nan 8.190 nan 0.000 0.451 50 I N -0.699 119.790 120.570 -0.135 0.000 2.252 50 I HA -0.229 3.930 4.170 -0.018 0.000 0.245 50 I C 2.562 178.621 176.117 -0.098 0.000 1.102 50 I CA 1.512 62.635 61.300 -0.295 0.000 1.385 50 I CB -0.347 37.233 38.000 -0.700 0.000 1.064 50 I HN 0.224 nan 8.210 nan 0.000 0.414 51 K N 0.290 120.650 120.400 -0.066 0.000 2.063 51 K HA -0.257 4.052 4.320 -0.018 0.000 0.208 51 K C 2.086 178.716 176.600 0.050 0.000 1.048 51 K CA 1.565 57.852 56.287 -0.000 0.000 0.928 51 K CB -0.195 32.296 32.500 -0.015 0.000 0.713 51 K HN 0.359 nan 8.250 nan 0.000 0.442 52 E N 0.248 120.481 120.200 0.055 0.000 2.077 52 E HA -0.208 4.132 4.350 -0.018 0.000 0.193 52 E C 1.924 178.601 176.600 0.129 0.000 0.989 52 E CA 0.971 57.412 56.400 0.068 0.000 0.800 52 E CB -0.114 29.615 29.700 0.049 0.000 0.746 52 E HN 0.220 nan 8.360 nan 0.000 0.452 53 F N 2.162 122.141 119.950 0.048 0.000 2.069 53 F HA -0.232 4.284 4.527 -0.017 0.000 0.298 53 F C 1.905 177.779 175.800 0.124 0.000 1.113 53 F CA 2.076 60.139 58.000 0.105 0.000 1.214 53 F CB -0.228 38.848 39.000 0.126 0.000 0.978 53 F HN 0.002 nan 8.300 nan 0.000 0.474 54 D N 0.038 120.569 120.400 0.218 0.000 2.178 54 D HA -0.167 4.463 4.640 -0.018 0.000 0.201 54 D C 2.108 178.406 176.300 -0.002 0.000 0.980 54 D CA 1.296 55.367 54.000 0.119 0.000 0.842 54 D CB -0.349 40.599 40.800 0.245 0.000 0.948 54 D HN 0.377 nan 8.370 nan 0.000 0.472 55 E N 0.374 120.583 120.200 0.015 0.000 2.047 55 E HA -0.113 4.226 4.350 -0.018 0.000 0.191 55 E C 1.869 178.452 176.600 -0.028 0.000 0.987 55 E CA 1.458 57.858 56.400 -0.000 0.000 0.799 55 E CB -0.434 29.273 29.700 0.013 0.000 0.752 55 E HN 0.091 nan 8.360 nan 0.000 0.449 56 T N 0.072 114.600 114.554 -0.043 0.000 2.708 56 T HA -0.114 4.225 4.350 -0.018 0.000 0.266 56 T C 1.938 176.568 174.700 -0.117 0.000 1.037 56 T CA 1.486 63.561 62.100 -0.042 0.000 1.146 56 T CB -0.440 68.448 68.868 0.032 0.000 0.865 56 T HN 0.016 nan 8.240 nan 0.000 0.435 57 V N 2.441 122.209 119.914 -0.244 0.000 2.332 57 V HA -0.191 3.918 4.120 -0.018 0.000 0.248 57 V C 2.809 178.834 176.094 -0.116 0.000 1.055 57 V CA 2.057 64.215 62.300 -0.237 0.000 1.038 57 V CB -1.012 30.586 31.823 -0.376 0.000 0.651 57 V HN 0.690 nan 8.190 nan 0.000 0.450 58 S N -0.434 115.217 115.700 -0.081 0.000 2.469 58 S HA -0.233 4.226 4.470 -0.018 0.000 0.238 58 S C 1.739 176.318 174.600 -0.035 0.000 0.998 58 S CA 1.320 59.494 58.200 -0.043 0.000 0.957 58 S CB -0.376 62.811 63.200 -0.021 0.000 0.764 58 S HN 0.737 nan 8.310 nan 0.000 0.514 59 Q N -0.036 119.741 119.800 -0.037 0.000 2.424 59 Q HA 0.309 4.638 4.340 -0.018 0.000 0.204 59 Q C 0.256 176.240 176.000 -0.027 0.000 0.933 59 Q CA 0.111 55.899 55.803 -0.024 0.000 0.929 59 Q CB -0.011 28.719 28.738 -0.013 0.000 1.037 59 Q HN 0.622 nan 8.270 nan 0.000 0.511 60 M N 1.168 120.743 119.600 -0.042 0.000 2.241 60 M HA 0.068 4.537 4.480 -0.018 0.000 0.335 60 M C -0.177 176.106 176.300 -0.029 0.000 1.122 60 M CA 0.041 55.318 55.300 -0.038 0.000 1.164 60 M CB 0.608 33.176 32.600 -0.053 0.000 1.459 60 M HN -0.046 nan 8.290 nan 0.000 0.461 61 D N 2.153 122.541 120.400 -0.021 0.000 2.390 61 D HA 0.065 4.694 4.640 -0.018 0.000 0.249 61 D C 0.996 177.287 176.300 -0.015 0.000 1.144 61 D CA 0.146 54.137 54.000 -0.016 0.000 0.880 61 D CB 1.069 41.863 40.800 -0.010 0.000 1.182 61 D HN 0.678 nan 8.370 nan 0.000 0.451 62 K N 2.333 122.722 120.400 -0.018 0.000 2.074 62 K HA -0.182 4.127 4.320 -0.018 0.000 0.209 62 K C 1.976 178.570 176.600 -0.011 0.000 1.048 62 K CA 1.896 58.170 56.287 -0.021 0.000 0.926 62 K CB -0.883 31.601 32.500 -0.026 0.000 0.713 62 K HN 0.560 nan 8.250 nan 0.000 0.444 63 A N 0.837 123.655 122.820 -0.004 0.000 1.930 63 A HA -0.140 4.169 4.320 -0.018 0.000 0.217 63 A C 2.241 179.834 177.584 0.016 0.000 1.175 63 A CA 1.933 53.973 52.037 0.005 0.000 0.627 63 A CB -0.337 18.666 19.000 0.004 0.000 0.815 63 A HN 0.773 nan 8.150 nan 0.000 0.443 64 E N -0.010 120.197 120.200 0.012 0.000 2.072 64 E HA -0.158 4.181 4.350 -0.018 0.000 0.191 64 E C 1.877 178.499 176.600 0.036 0.000 0.985 64 E CA 1.063 57.474 56.400 0.019 0.000 0.801 64 E CB -0.255 29.448 29.700 0.006 0.000 0.750 64 E HN 0.600 nan 8.360 nan 0.000 0.452 65 L N 0.775 122.015 121.223 0.028 0.000 2.042 65 L HA -0.208 4.121 4.340 -0.018 0.000 0.210 65 L C 2.518 179.446 176.870 0.097 0.000 1.076 65 L CA 1.713 56.584 54.840 0.052 0.000 0.749 65 L CB -0.390 41.673 42.059 0.007 0.000 0.893 65 L HN 0.192 nan 8.230 nan 0.000 0.432 66 E N -0.118 120.118 120.200 0.060 0.000 2.051 66 E HA -0.242 4.098 4.350 -0.018 0.000 0.192 66 E C 2.123 178.803 176.600 0.133 0.000 0.991 66 E CA 1.365 57.816 56.400 0.085 0.000 0.799 66 E CB -0.069 29.652 29.700 0.035 0.000 0.748 66 E HN 0.517 nan 8.360 nan 0.000 0.449 67 E N 0.593 120.848 120.200 0.091 0.000 2.051 67 E HA -0.175 4.164 4.350 -0.018 0.000 0.192 67 E C 2.186 178.843 176.600 0.095 0.000 0.991 67 E CA 0.833 57.281 56.400 0.081 0.000 0.799 67 E CB -0.040 29.690 29.700 0.050 0.000 0.748 67 E HN 0.132 nan 8.360 nan 0.000 0.449 68 R N 0.159 120.720 120.500 0.102 0.000 2.083 68 R HA -0.164 4.165 4.340 -0.018 0.000 0.237 68 R C 2.243 178.619 176.300 0.127 0.000 1.137 68 R CA 1.530 57.687 56.100 0.094 0.000 0.951 68 R CB -0.397 29.962 30.300 0.097 0.000 0.851 68 R HN 0.416 nan 8.270 nan 0.000 0.434 69 W N 1.908 123.215 121.300 0.013 0.000 2.335 69 W HA -0.192 4.460 4.660 -0.014 0.000 0.311 69 W C 1.770 178.307 176.519 0.030 0.000 1.213 69 W CA 1.476 58.834 57.345 0.022 0.000 1.274 69 W CB -0.117 29.354 29.460 0.018 0.000 1.148 69 W HN 0.104 nan 8.180 nan 0.000 0.498 70 R N -0.055 120.563 120.500 0.196 0.000 2.115 70 R HA -0.147 4.183 4.340 -0.018 0.000 0.230 70 R C 2.306 178.627 176.300 0.035 0.000 1.111 70 R CA 1.312 57.477 56.100 0.107 0.000 0.976 70 R CB -0.793 29.575 30.300 0.113 0.000 0.870 70 R HN 0.287 nan 8.270 nan 0.000 0.445 71 L N 0.179 121.420 121.223 0.030 0.000 2.093 71 L HA -0.122 4.207 4.340 -0.018 0.000 0.208 71 L C 2.679 179.551 176.870 0.004 0.000 1.085 71 L CA 1.093 55.947 54.840 0.023 0.000 0.755 71 L CB -0.569 41.503 42.059 0.021 0.000 0.904 71 L HN 0.232 nan 8.230 nan 0.000 0.435 72 A N -0.339 122.428 122.820 -0.089 0.000 1.902 72 A HA -0.245 4.064 4.320 -0.018 0.000 0.217 72 A C 2.207 179.740 177.584 -0.085 0.000 1.181 72 A CA 1.482 53.430 52.037 -0.148 0.000 0.623 72 A CB -0.441 18.336 19.000 -0.371 0.000 0.818 72 A HN 0.464 nan 8.150 nan 0.000 0.443 73 Q N -0.588 119.120 119.800 -0.153 0.000 2.084 73 Q HA -0.118 4.211 4.340 -0.018 0.000 0.202 73 Q C 2.434 178.441 176.000 0.013 0.000 0.978 73 Q CA 1.358 57.117 55.803 -0.074 0.000 0.844 73 Q CB -0.425 28.284 28.738 -0.049 0.000 0.898 73 Q HN 0.688 nan 8.270 nan 0.000 0.426 74 A N 0.801 123.642 122.820 0.036 0.000 1.883 74 A HA -0.222 4.087 4.320 -0.018 0.000 0.217 74 A C 1.890 179.519 177.584 0.074 0.000 1.186 74 A CA 1.358 53.426 52.037 0.051 0.000 0.624 74 A CB -0.897 18.137 19.000 0.058 0.000 0.822 74 A HN 0.475 nan 8.150 nan 0.000 0.444 75 F N 1.385 121.326 119.950 -0.016 0.000 2.095 75 F HA -0.241 4.272 4.527 -0.023 0.000 0.298 75 F C 1.960 177.766 175.800 0.009 0.000 1.104 75 F CA 2.228 60.234 58.000 0.009 0.000 1.232 75 F CB -0.277 38.739 39.000 0.027 0.000 0.987 75 F HN 0.213 nan 8.300 nan 0.000 0.475 76 N N 0.630 119.419 118.700 0.148 0.000 2.223 76 N HA -0.117 4.612 4.740 -0.018 0.000 0.185 76 N C 1.820 177.294 175.510 -0.060 0.000 1.016 76 N CA 1.270 54.343 53.050 0.038 0.000 0.863 76 N CB -0.648 37.891 38.487 0.087 0.000 0.983 76 N HN 0.453 nan 8.380 nan 0.000 0.429 77 A N -0.340 122.452 122.820 -0.047 0.000 2.014 77 A HA -0.042 4.267 4.320 -0.018 0.000 0.218 77 A C 1.887 179.426 177.584 -0.075 0.000 1.163 77 A CA 1.753 53.763 52.037 -0.045 0.000 0.652 77 A CB -0.443 18.545 19.000 -0.019 0.000 0.808 77 A HN 0.433 nan 8.150 nan 0.000 0.449 78 T N -3.169 111.304 114.554 -0.135 0.000 3.085 78 T HA 0.399 4.738 4.350 -0.018 0.000 0.264 78 T C 0.218 174.775 174.700 -0.238 0.000 1.019 78 T CA -0.347 61.664 62.100 -0.149 0.000 0.910 78 T CB -0.369 68.428 68.868 -0.118 0.000 1.059 78 T HN 0.143 nan 8.240 nan 0.000 0.542 79 L N 2.882 123.903 121.223 -0.337 0.000 2.462 79 L HA 0.561 4.890 4.340 -0.018 0.000 0.272 79 L C 0.264 177.023 176.870 -0.186 0.000 1.166 79 L CA 0.018 54.622 54.840 -0.393 0.000 0.880 79 L CB -0.406 41.395 42.059 -0.430 0.000 1.142 79 L HN 0.315 nan 8.230 nan 0.000 0.473 80 K N 5.776 126.085 120.400 -0.152 0.000 2.143 80 K HA 0.616 4.925 4.320 -0.018 0.000 0.272 80 K C -2.288 174.277 176.600 -0.057 0.000 1.001 80 K CA -1.552 54.686 56.287 -0.080 0.000 0.915 80 K CB -0.618 31.843 32.500 -0.065 0.000 1.047 80 K HN 0.691 nan 8.250 nan 0.000 0.458 81 P HA 0.035 nan 4.420 nan 0.000 0.264 81 P C -0.376 176.915 177.300 -0.016 0.000 1.173 81 P CA 0.393 63.487 63.100 -0.010 0.000 0.761 81 P CB 0.509 32.211 31.700 0.004 0.000 0.794 82 S N 0.102 115.796 115.700 -0.010 0.000 2.625 82 S HA 0.338 4.797 4.470 -0.018 0.000 0.271 82 S C -0.931 173.669 174.600 -0.001 0.000 1.161 82 S CA -1.075 57.118 58.200 -0.012 0.000 0.820 82 S CB 1.405 64.590 63.200 -0.025 0.000 1.137 82 S HN 0.422 nan 8.310 nan 0.000 0.470 83 E N 0.715 120.913 120.200 -0.003 0.000 2.166 83 E HA 0.263 4.602 4.350 -0.018 0.000 0.279 83 E C -0.942 175.664 176.600 0.011 0.000 1.095 83 E CA -0.215 56.189 56.400 0.006 0.000 0.888 83 E CB 0.224 29.922 29.700 -0.003 0.000 1.041 83 E HN 0.526 nan 8.360 nan 0.000 0.414 84 I N 6.240 126.832 120.570 0.037 0.000 2.297 84 I HA 0.078 4.237 4.170 -0.018 0.000 0.291 84 I C -0.366 175.803 176.117 0.087 0.000 1.033 84 I CA -0.645 60.693 61.300 0.064 0.000 1.253 84 I CB 0.521 38.571 38.000 0.083 0.000 1.396 84 I HN 0.365 nan 8.210 nan 0.000 0.476 85 L N 5.684 126.923 121.223 0.028 0.000 2.421 85 L HA 0.210 4.539 4.340 -0.018 0.000 0.263 85 L C 0.305 177.141 176.870 -0.056 0.000 1.122 85 L CA -0.138 54.676 54.840 -0.043 0.000 0.804 85 L CB 0.482 42.510 42.059 -0.053 0.000 1.150 85 L HN 0.471 nan 8.230 nan 0.000 0.457 86 D N 2.811 123.072 120.400 -0.233 0.000 2.417 86 D HA 0.059 4.688 4.640 -0.018 0.000 0.250 86 D C -1.548 174.699 176.300 -0.088 0.000 1.166 86 D CA -0.916 52.950 54.000 -0.223 0.000 0.881 86 D CB 0.983 41.580 40.800 -0.339 0.000 1.164 86 D HN 0.297 nan 8.370 nan 0.000 0.467 87 P HA -0.094 nan 4.420 nan 0.000 0.221 87 P C 0.916 178.012 177.300 -0.341 0.000 1.150 87 P CA 0.889 63.806 63.100 -0.305 0.000 0.800 87 P CB 0.035 31.402 31.700 -0.556 0.000 0.787 88 F N 0.154 120.097 119.950 -0.012 0.000 2.569 88 F HA 0.282 4.798 4.527 -0.019 0.000 0.295 88 F C 1.813 177.612 175.800 -0.003 0.000 1.115 88 F CA 1.295 59.294 58.000 -0.001 0.000 1.450 88 F CB -0.684 38.333 39.000 0.027 0.000 1.107 88 F HN 0.013 nan 8.300 nan 0.000 0.563 99 E N -0.770 119.526 120.200 0.160 0.000 2.671 99 E HA 0.370 4.709 4.350 -0.018 0.000 0.204 99 E C 0.920 177.526 176.600 0.009 0.000 0.940 99 E CA 0.950 57.383 56.400 0.054 0.000 1.328 99 E CB -1.030 28.699 29.700 0.049 0.000 1.214 99 E HN 1.522 nan 8.360 nan 0.000 0.624 100 Y N -1.214 119.028 120.300 -0.095 0.000 2.421 100 Y HA 0.512 5.056 4.550 -0.009 0.000 0.292 100 Y C 1.974 177.657 175.900 -0.363 0.000 1.136 100 Y CA 1.027 59.012 58.100 -0.191 0.000 1.255 100 Y CB -0.260 38.086 38.460 -0.189 0.000 0.991 100 Y HN 0.272 nan 8.280 nan 0.000 0.552 101 A N 0.140 122.325 122.820 -1.058 0.000 2.460 101 A HA 0.185 4.494 4.320 -0.018 0.000 0.258 101 A C 1.267 178.617 177.584 -0.390 0.000 1.300 101 A CA -0.021 51.528 52.037 -0.814 0.000 0.913 101 A CB -0.703 17.743 19.000 -0.923 0.000 1.031 101 A HN 0.407 nan 8.150 nan 0.000 0.512 102 N N 1.148 119.688 118.700 -0.266 0.000 2.205 102 N HA -0.188 4.541 4.740 -0.018 0.000 0.186 102 N C 1.873 177.320 175.510 -0.106 0.000 1.015 102 N CA 1.786 54.752 53.050 -0.140 0.000 0.862 102 N CB -0.380 38.058 38.487 -0.082 0.000 0.986 102 N HN 0.715 nan 8.380 nan 0.000 0.429 103 M N -0.953 118.577 119.600 -0.117 0.000 2.460 103 M HA -0.011 4.458 4.480 -0.018 0.000 0.263 103 M C 1.144 177.416 176.300 -0.046 0.000 1.071 103 M CA 1.415 56.675 55.300 -0.067 0.000 1.096 103 M CB -0.871 31.692 32.600 -0.062 0.000 1.408 103 M HN 0.073 nan 8.290 nan 0.000 0.463 104 L N 0.146 121.320 121.223 -0.081 0.000 2.529 104 L HA 0.198 4.527 4.340 -0.018 0.000 0.223 104 L C 0.695 177.585 176.870 0.033 0.000 1.113 104 L CA -0.024 54.804 54.840 -0.020 0.000 0.861 104 L CB -0.122 41.893 42.059 -0.074 0.000 1.012 104 L HN 0.230 nan 8.230 nan 0.000 0.461 105 K N 1.212 121.606 120.400 -0.010 0.000 2.322 105 K HA 0.308 4.617 4.320 -0.018 0.000 0.283 105 K C -0.756 175.862 176.600 0.029 0.000 1.042 105 K CA -0.113 56.184 56.287 0.017 0.000 0.958 105 K CB 1.724 34.214 32.500 -0.016 0.000 0.984 105 K HN -0.167 nan 8.250 nan 0.000 0.473 106 V N 4.256 124.228 119.914 0.097 0.000 2.385 106 V HA 0.101 4.210 4.120 -0.018 0.000 0.277 106 V C -0.659 175.502 176.094 0.112 0.000 1.012 106 V CA -0.776 61.542 62.300 0.031 0.000 0.832 106 V CB 0.412 32.284 31.823 0.082 0.000 1.028 106 V HN 0.942 nan 8.190 nan 0.000 0.436 107 H N 3.731 122.857 119.070 0.093 0.000 2.692 107 H HA -0.186 4.359 4.556 -0.018 0.000 0.316 107 H C 1.147 176.551 175.328 0.128 0.000 1.176 107 H CA 0.680 56.786 56.048 0.096 0.000 1.142 107 H CB -0.915 28.904 29.762 0.094 0.000 1.475 107 H HN 0.855 nan 8.280 nan 0.000 0.423 108 E N -3.389 116.917 120.200 0.176 0.000 4.278 108 E HA -0.223 4.116 4.350 -0.018 0.000 0.339 108 E C 0.495 177.195 176.600 0.167 0.000 0.624 108 E CA 1.430 57.942 56.400 0.187 0.000 1.405 108 E CB -0.687 29.157 29.700 0.240 0.000 1.797 108 E HN 0.571 nan 8.360 nan 0.000 0.400 109 R N 1.003 121.555 120.500 0.087 0.000 2.441 109 R HA 0.329 4.659 4.340 -0.018 0.000 0.284 109 R C 1.860 178.122 176.300 -0.064 0.000 1.070 109 R CA 0.586 56.561 56.100 -0.208 0.000 1.047 109 R CB 0.248 30.432 30.300 -0.193 0.000 1.016 109 R HN 0.331 nan 8.270 nan 0.000 0.477 110 I N -1.405 119.047 120.570 -0.197 0.000 3.956 110 I HA 0.495 4.654 4.170 -0.018 0.000 0.333 110 I C 0.730 176.745 176.117 -0.170 0.000 1.302 110 I CA 0.117 61.369 61.300 -0.079 0.000 1.122 110 I CB 0.349 38.297 38.000 -0.087 0.000 1.013 110 I HN 0.679 nan 8.210 nan 0.000 0.405 111 G N 1.474 109.931 108.800 -0.571 0.000 2.288 111 G HA2 0.133 4.082 3.960 -0.018 0.000 0.227 111 G HA3 0.133 4.082 3.960 -0.018 0.000 0.227 111 G C -1.583 173.011 174.900 -0.510 0.000 1.339 111 G CA -0.308 44.240 45.100 -0.920 0.000 1.057 111 G HN 0.499 nan 8.290 nan 0.000 0.470 112 Y N -2.659 117.426 120.300 -0.358 0.000 2.609 112 Y HA 0.782 5.321 4.550 -0.019 0.000 0.336 112 Y C -0.870 175.054 175.900 0.041 0.000 1.129 112 Y CA -1.346 56.640 58.100 -0.190 0.000 1.040 112 Y CB 1.664 39.983 38.460 -0.235 0.000 1.310 112 Y HN 1.094 nan 8.280 nan 0.000 0.460 113 V N 2.140 122.210 119.914 0.260 0.000 2.398 113 V HA 0.433 4.542 4.120 -0.018 0.000 0.286 113 V C -0.837 175.469 176.094 0.354 0.000 1.026 113 V CA -0.323 62.157 62.300 0.300 0.000 0.868 113 V CB 1.347 33.336 31.823 0.277 0.000 0.982 113 V HN 0.911 nan 8.190 nan 0.000 0.443 114 E N 6.660 127.109 120.200 0.416 0.000 2.145 114 E HA 0.481 4.820 4.350 -0.018 0.000 0.270 114 E C -1.251 175.586 176.600 0.395 0.000 0.906 114 E CA -0.613 56.026 56.400 0.399 0.000 0.761 114 E CB 1.344 31.328 29.700 0.474 0.000 1.116 114 E HN 0.766 nan 8.360 nan 0.000 0.408 115 I N 6.645 127.376 120.570 0.269 0.000 2.595 115 I HA 0.233 4.392 4.170 -0.018 0.000 0.275 115 I C -2.098 174.120 176.117 0.168 0.000 1.092 115 I CA -2.087 59.338 61.300 0.208 0.000 1.145 115 I CB 1.560 39.599 38.000 0.064 0.000 1.276 115 I HN 0.365 nan 8.210 nan 0.000 0.497 116 P HA -0.160 nan 4.420 nan 0.000 0.218 116 P C 1.637 178.997 177.300 0.099 0.000 1.148 116 P CA 0.981 64.169 63.100 0.147 0.000 0.822 116 P CB 0.376 32.179 31.700 0.172 0.000 0.784 117 A N -0.001 122.874 122.820 0.091 0.000 2.019 117 A HA -0.128 4.181 4.320 -0.018 0.000 0.219 117 A C 1.827 179.435 177.584 0.039 0.000 1.164 117 A CA 1.512 53.583 52.037 0.056 0.000 0.644 117 A CB -1.281 17.745 19.000 0.043 0.000 0.805 117 A HN 0.401 nan 8.150 nan 0.000 0.449 118 I N -5.910 114.685 120.570 0.041 0.000 3.947 118 I HA 0.337 4.496 4.170 -0.018 0.000 0.327 118 I C 0.013 176.161 176.117 0.052 0.000 1.519 118 I CA 0.241 61.562 61.300 0.035 0.000 1.122 118 I CB 0.247 38.257 38.000 0.016 0.000 1.146 118 I HN 0.045 nan 8.210 nan 0.000 0.442 119 D N 2.429 122.866 120.400 0.062 0.000 2.689 119 D HA -0.178 4.452 4.640 -0.018 0.000 0.237 119 D C -0.350 175.991 176.300 0.069 0.000 1.148 119 D CA 1.011 55.048 54.000 0.062 0.000 0.656 119 D CB -0.255 40.573 40.800 0.046 0.000 1.050 119 D HN 0.528 nan 8.370 nan 0.000 0.426 120 Q N 0.570 120.425 119.800 0.091 0.000 2.353 120 Q HA 0.517 4.846 4.340 -0.018 0.000 0.268 120 Q C -0.299 175.778 176.000 0.128 0.000 1.045 120 Q CA -0.339 55.529 55.803 0.108 0.000 0.811 120 Q CB 1.809 30.633 28.738 0.143 0.000 1.305 120 Q HN 0.372 nan 8.270 nan 0.000 0.447 121 E N 2.762 123.019 120.200 0.094 0.000 2.279 121 E HA 0.460 4.799 4.350 -0.018 0.000 0.252 121 E C -0.723 175.904 176.600 0.045 0.000 0.894 121 E CA -0.232 56.226 56.400 0.097 0.000 0.785 121 E CB 1.574 31.264 29.700 -0.017 0.000 1.237 121 E HN 0.431 nan 8.360 nan 0.000 0.418 122 I N 4.549 125.193 120.570 0.124 0.000 2.406 122 I HA 0.311 4.470 4.170 -0.018 0.000 0.290 122 I C -2.237 173.917 176.117 0.061 0.000 0.999 122 I CA -2.485 58.864 61.300 0.081 0.000 1.124 122 I CB 1.830 39.898 38.000 0.114 0.000 1.289 122 I HN 0.185 nan 8.210 nan 0.000 0.441 123 P HA 0.150 nan 4.420 nan 0.000 0.269 123 P C -1.014 176.185 177.300 -0.169 0.000 1.209 123 P CA -0.070 62.957 63.100 -0.122 0.000 0.776 123 P CB 0.773 32.393 31.700 -0.134 0.000 0.876 124 M N 2.530 121.934 119.600 -0.327 0.000 2.508 124 M HA 0.442 4.911 4.480 -0.018 0.000 0.327 124 M C -0.583 175.403 176.300 -0.524 0.000 1.160 124 M CA -0.526 54.622 55.300 -0.254 0.000 0.980 124 M CB 1.492 34.014 32.600 -0.130 0.000 1.693 124 M HN 0.324 nan 8.290 nan 0.000 0.452 125 Y N -0.271 120.001 120.300 -0.047 0.000 2.634 125 Y HA 0.578 5.116 4.550 -0.020 0.000 0.340 125 Y C -0.307 175.562 175.900 -0.051 0.000 1.058 125 Y CA -1.128 56.946 58.100 -0.042 0.000 1.081 125 Y CB 1.340 39.779 38.460 -0.036 0.000 1.295 125 Y HN 0.265 nan 8.280 nan 0.000 0.487 126 V N 1.988 121.971 119.914 0.115 0.000 2.461 126 V HA 0.626 4.735 4.120 -0.018 0.000 0.275 126 V C 0.475 176.607 176.094 0.063 0.000 1.047 126 V CA 0.282 62.604 62.300 0.036 0.000 0.955 126 V CB 0.214 32.009 31.823 -0.047 0.000 0.988 126 V HN 1.024 nan 8.190 nan 0.000 0.471 127 G N 4.406 113.243 108.800 0.061 0.000 2.757 127 G HA2 -0.072 3.878 3.960 -0.018 0.000 0.638 127 G HA3 -0.072 3.878 3.960 -0.018 0.000 0.638 127 G C 0.052 174.937 174.900 -0.025 0.000 1.344 127 G CA -0.136 44.984 45.100 0.033 0.000 0.855 127 G HN 1.472 nan 8.290 nan 0.000 0.537 128 T N -2.560 111.954 114.554 -0.068 0.000 3.393 128 T HA 0.626 4.965 4.350 -0.018 0.000 0.298 128 T C 0.993 175.610 174.700 -0.139 0.000 1.004 128 T CA 0.983 62.995 62.100 -0.147 0.000 0.956 128 T CB -0.205 68.524 68.868 -0.231 0.000 1.182 128 T HN 2.085 nan 8.240 nan 0.000 0.497 129 S N 0.560 116.209 115.700 -0.085 0.000 2.580 129 S HA 0.211 4.670 4.470 -0.018 0.000 0.266 129 S C 1.216 175.780 174.600 -0.061 0.000 1.354 129 S CA -0.236 57.926 58.200 -0.064 0.000 1.008 129 S CB 1.206 64.379 63.200 -0.046 0.000 0.898 129 S HN 0.235 nan 8.310 nan 0.000 0.555 130 E N 1.031 121.215 120.200 -0.025 0.000 2.204 130 E HA -0.147 4.192 4.350 -0.018 0.000 0.194 130 E C 1.657 178.252 176.600 -0.009 0.000 0.989 130 E CA 1.726 58.135 56.400 0.015 0.000 0.824 130 E CB -0.438 29.290 29.700 0.047 0.000 0.756 130 E HN 0.832 nan 8.360 nan 0.000 0.477 131 D N 0.034 120.408 120.400 -0.042 0.000 2.178 131 D HA -0.192 4.438 4.640 -0.018 0.000 0.201 131 D C 1.665 177.879 176.300 -0.143 0.000 0.980 131 D CA 0.748 54.703 54.000 -0.075 0.000 0.842 131 D CB -0.061 40.695 40.800 -0.073 0.000 0.948 131 D HN 0.215 nan 8.370 nan 0.000 0.472 132 I N 1.330 121.807 120.570 -0.156 0.000 2.193 132 I HA -0.126 4.034 4.170 -0.018 0.000 0.240 132 I C 2.712 178.731 176.117 -0.163 0.000 1.084 132 I CA 0.554 61.712 61.300 -0.238 0.000 1.365 132 I CB -0.993 36.917 38.000 -0.150 0.000 1.064 132 I HN 0.069 nan 8.210 nan 0.000 0.410 133 L N 0.138 121.303 121.223 -0.097 0.000 2.362 133 L HA -0.140 4.189 4.340 -0.018 0.000 0.219 133 L C 2.339 179.263 176.870 0.090 0.000 1.134 133 L CA 0.568 55.370 54.840 -0.063 0.000 0.807 133 L CB -0.503 41.432 42.059 -0.207 0.000 0.927 133 L HN 0.303 nan 8.230 nan 0.000 0.447 134 Q N 0.893 120.722 119.800 0.048 0.000 2.378 134 Q HA -0.121 4.208 4.340 -0.018 0.000 0.205 134 Q C 1.772 177.773 176.000 0.001 0.000 0.954 134 Q CA 1.004 56.834 55.803 0.045 0.000 0.901 134 Q CB 0.190 28.932 28.738 0.007 0.000 0.981 134 Q HN 0.668 nan 8.270 nan 0.000 0.483 135 K N -1.957 118.412 120.400 -0.051 0.000 2.402 135 K HA 0.394 4.703 4.320 -0.018 0.000 0.203 135 K C 0.710 177.342 176.600 0.054 0.000 1.077 135 K CA 0.508 56.768 56.287 -0.045 0.000 1.051 135 K CB 1.184 33.597 32.500 -0.145 0.000 0.907 135 K HN 0.026 nan 8.250 nan 0.000 0.554 136 G N 0.604 109.437 108.800 0.055 0.000 2.356 136 G HA2 0.455 4.405 3.960 -0.018 0.000 0.281 136 G HA3 0.455 4.405 3.960 -0.018 0.000 0.281 136 G C -1.738 173.173 174.900 0.018 0.000 1.246 136 G CA -0.503 44.675 45.100 0.130 0.000 0.889 136 G HN 0.221 nan 8.290 nan 0.000 0.486 137 A N -1.118 121.704 122.820 0.002 0.000 2.295 137 A HA 0.885 5.194 4.320 -0.018 0.000 0.318 137 A C 0.435 178.019 177.584 0.001 0.000 1.134 137 A CA 0.281 52.240 52.037 -0.129 0.000 0.827 137 A CB 1.152 20.048 19.000 -0.174 0.000 1.136 137 A HN 2.066 nan 8.150 nan 0.000 0.493 138 G N 0.060 108.824 108.800 -0.060 0.000 2.513 138 G HA2 0.525 4.475 3.960 -0.018 0.000 0.317 138 G HA3 0.525 4.475 3.960 -0.018 0.000 0.317 138 G C -0.946 173.945 174.900 -0.014 0.000 1.277 138 G CA -0.542 44.549 45.100 -0.015 0.000 0.955 138 G HN 0.815 nan 8.290 nan 0.000 0.484 139 L N 2.493 123.726 121.223 0.017 0.000 2.418 139 L HA 0.401 4.730 4.340 -0.018 0.000 0.274 139 L C 0.126 177.022 176.870 0.044 0.000 1.135 139 L CA -0.651 54.208 54.840 0.033 0.000 0.870 139 L CB 0.813 42.893 42.059 0.034 0.000 1.154 139 L HN 0.399 nan 8.230 nan 0.000 0.462 140 L N 5.354 126.597 121.223 0.033 0.000 2.410 140 L HA 0.211 4.540 4.340 -0.018 0.000 0.273 140 L C 0.103 177.008 176.870 0.057 0.000 1.152 140 L CA 0.362 55.215 54.840 0.021 0.000 0.855 140 L CB 0.163 42.227 42.059 0.008 0.000 1.129 140 L HN 0.591 nan 8.230 nan 0.000 0.463 141 E N 4.358 124.578 120.200 0.033 0.000 2.344 141 E HA 0.336 4.675 4.350 -0.018 0.000 0.270 141 E C 1.003 177.595 176.600 -0.012 0.000 1.021 141 E CA 0.675 57.081 56.400 0.009 0.000 0.887 141 E CB 0.603 30.290 29.700 -0.022 0.000 0.997 141 E HN 0.877 nan 8.360 nan 0.000 0.429 142 G N 1.604 110.382 108.800 -0.036 0.000 2.213 142 G HA2 -0.234 3.716 3.960 -0.018 0.000 0.226 142 G HA3 -0.234 3.716 3.960 -0.018 0.000 0.226 142 G C 0.439 175.363 174.900 0.040 0.000 0.992 142 G CA 0.033 45.125 45.100 -0.014 0.000 0.632 142 G HN 0.818 nan 8.290 nan 0.000 0.511 143 A N 0.327 123.194 122.820 0.077 0.000 2.252 143 A HA 0.839 5.148 4.320 -0.018 0.000 0.305 143 A C 0.882 178.591 177.584 0.207 0.000 1.097 143 A CA 0.746 52.843 52.037 0.099 0.000 0.849 143 A CB 0.631 19.664 19.000 0.055 0.000 1.142 143 A HN 1.090 nan 8.150 nan 0.000 0.499 144 S N -0.179 115.637 115.700 0.193 0.000 2.573 144 S HA 0.279 4.738 4.470 -0.018 0.000 0.277 144 S C 0.314 175.052 174.600 0.229 0.000 1.346 144 S CA -0.284 58.064 58.200 0.248 0.000 1.034 144 S CB -0.007 63.300 63.200 0.177 0.000 0.879 144 S HN 0.461 nan 8.310 nan 0.000 0.528 145 L N 3.632 124.998 121.223 0.238 0.000 2.467 145 L HA 0.177 4.506 4.340 -0.018 0.000 0.270 145 L C -1.464 175.419 176.870 0.022 0.000 1.205 145 L CA -1.416 53.456 54.840 0.054 0.000 0.828 145 L CB 0.032 42.053 42.059 -0.064 0.000 1.101 145 L HN 0.464 nan 8.230 nan 0.000 0.479 146 P HA -0.004 nan 4.420 nan 0.000 0.237 146 P C 0.488 177.798 177.300 0.017 0.000 1.723 146 P CA 0.175 63.296 63.100 0.035 0.000 0.882 146 P CB -0.193 31.537 31.700 0.051 0.000 1.810 147 V N -3.959 115.895 119.914 -0.099 0.000 3.427 147 V HA 0.515 4.624 4.120 -0.018 0.000 0.305 147 V C 0.876 176.999 176.094 0.049 0.000 1.412 147 V CA 0.168 62.317 62.300 -0.252 0.000 1.086 147 V CB -0.560 30.671 31.823 -0.986 0.000 0.964 147 V HN 0.422 nan 8.190 nan 0.000 0.439 148 G N 0.066 108.946 108.800 0.134 0.000 2.645 148 G HA2 0.352 4.301 3.960 -0.018 0.000 0.239 148 G HA3 0.352 4.301 3.960 -0.018 0.000 0.239 148 G C 0.457 175.412 174.900 0.092 0.000 1.331 148 G CA -0.103 45.108 45.100 0.184 0.000 0.890 148 G HN 2.576 nan 8.290 nan 0.000 0.572 149 G N -1.734 107.106 108.800 0.066 0.000 2.576 149 G HA2 0.416 4.365 3.960 -0.018 0.000 0.686 149 G HA3 0.416 4.365 3.960 -0.018 0.000 0.686 149 G C -0.372 174.513 174.900 -0.026 0.000 1.242 149 G CA 0.485 45.597 45.100 0.020 0.000 0.819 149 G HN 1.143 nan 8.290 nan 0.000 0.655 150 E N 0.961 121.123 120.200 -0.062 0.000 2.442 150 E HA 0.109 4.448 4.350 -0.018 0.000 0.262 150 E C 0.629 177.148 176.600 -0.135 0.000 1.004 150 E CA 0.537 56.864 56.400 -0.121 0.000 0.928 150 E CB 0.126 29.747 29.700 -0.132 0.000 0.937 150 E HN 0.594 nan 8.360 nan 0.000 0.446 151 N N 1.102 119.696 118.700 -0.177 0.000 2.754 151 N HA -0.153 4.576 4.740 -0.018 0.000 0.248 151 N C -0.601 174.894 175.510 -0.024 0.000 1.093 151 N CA 1.398 54.365 53.050 -0.138 0.000 0.699 151 N CB -1.888 36.474 38.487 -0.209 0.000 1.016 151 N HN 0.608 nan 8.380 nan 0.000 0.552 152 T N -3.003 111.553 114.554 0.003 0.000 2.907 152 T HA 0.626 4.966 4.350 -0.018 0.000 0.292 152 T C -0.671 174.129 174.700 0.166 0.000 1.043 152 T CA -0.649 61.500 62.100 0.082 0.000 1.003 152 T CB 3.058 71.973 68.868 0.078 0.000 1.084 152 T HN 0.325 nan 8.240 nan 0.000 0.483 153 H N 0.164 119.293 119.070 0.099 0.000 3.275 153 H HA 0.418 4.968 4.556 -0.009 0.000 0.326 153 H C -0.997 174.375 175.328 0.074 0.000 1.096 153 H CA -0.497 55.624 56.048 0.122 0.000 1.579 153 H CB 1.416 31.266 29.762 0.146 0.000 1.834 153 H HN 0.851 nan 8.280 nan 0.000 0.510 154 T N 3.663 118.383 114.554 0.278 0.000 2.909 154 T HA 0.466 4.805 4.350 -0.018 0.000 0.286 154 T C -0.709 174.068 174.700 0.127 0.000 1.002 154 T CA -0.463 61.726 62.100 0.148 0.000 1.074 154 T CB 0.670 69.587 68.868 0.081 0.000 0.984 154 T HN 0.277 nan 8.240 nan 0.000 0.495 155 V N 6.072 126.020 119.914 0.056 0.000 2.525 155 V HA 0.508 4.617 4.120 -0.018 0.000 0.299 155 V C -0.799 175.317 176.094 0.037 0.000 1.034 155 V CA -0.930 61.378 62.300 0.014 0.000 0.863 155 V CB 1.644 33.426 31.823 -0.069 0.000 0.999 155 V HN 0.722 nan 8.190 nan 0.000 0.423 156 I N 4.339 124.947 120.570 0.063 0.000 2.389 156 I HA 0.546 4.705 4.170 -0.018 0.000 0.288 156 I C 0.319 176.528 176.117 0.153 0.000 0.999 156 I CA -0.159 61.196 61.300 0.093 0.000 1.129 156 I CB 2.016 40.099 38.000 0.137 0.000 1.288 156 I HN 0.789 nan 8.210 nan 0.000 0.444 157 T N 2.931 117.509 114.554 0.039 0.000 2.885 157 T HA 0.960 5.299 4.350 -0.018 0.000 0.285 157 T C -0.543 174.013 174.700 -0.240 0.000 1.019 157 T CA -0.663 61.447 62.100 0.017 0.000 1.010 157 T CB 2.456 71.263 68.868 -0.103 0.000 1.022 157 T HN 0.819 nan 8.240 nan 0.000 0.466 158 A N 1.969 124.605 122.820 -0.306 0.000 2.594 158 A HA 0.636 4.945 4.320 -0.018 0.000 0.295 158 A C -0.664 176.886 177.584 -0.058 0.000 1.071 158 A CA -0.934 50.809 52.037 -0.489 0.000 0.685 158 A CB 0.800 19.055 19.000 -1.241 0.000 1.285 158 A HN 0.962 nan 8.150 nan 0.000 0.405 159 H N 0.311 119.422 119.070 0.068 0.000 2.948 159 H HA 0.082 4.628 4.556 -0.016 0.000 0.351 159 H C 0.610 175.965 175.328 0.045 0.000 1.079 159 H CA 0.786 56.886 56.048 0.086 0.000 1.407 159 H CB 0.621 30.419 29.762 0.060 0.000 1.373 159 H HN 0.609 nan 8.280 nan 0.000 0.605 160 R N 1.482 122.081 120.500 0.165 0.000 4.576 160 R HA 0.190 4.519 4.340 -0.018 0.000 0.185 160 R C -0.112 176.238 176.300 0.083 0.000 1.837 160 R CA 0.496 56.663 56.100 0.112 0.000 1.520 160 R CB -0.883 29.437 30.300 0.032 0.000 1.403 160 R HN 0.966 nan 8.270 nan 0.000 0.831 161 G N 0.827 109.690 108.800 0.105 0.000 2.767 161 G HA2 -0.196 3.753 3.960 -0.018 0.000 0.686 161 G HA3 -0.196 3.753 3.960 -0.018 0.000 0.686 161 G C -1.074 173.836 174.900 0.016 0.000 1.213 161 G CA -0.569 44.567 45.100 0.060 0.000 0.803 161 G HN 0.333 nan 8.290 nan 0.000 0.603 162 L N 2.917 124.144 121.223 0.008 0.000 2.309 162 L HA 0.512 4.841 4.340 -0.018 0.000 0.261 162 L C -1.138 175.722 176.870 -0.017 0.000 1.021 162 L CA -2.278 52.544 54.840 -0.031 0.000 0.823 162 L CB 2.063 44.106 42.059 -0.026 0.000 1.366 162 L HN 0.419 nan 8.230 nan 0.000 0.423 163 P HA -0.162 nan 4.420 nan 0.000 0.216 163 P C 0.842 178.138 177.300 -0.006 0.000 1.154 163 P CA 1.397 64.487 63.100 -0.017 0.000 0.865 163 P CB 0.061 31.748 31.700 -0.021 0.000 0.789 164 T N -4.852 109.699 114.554 -0.004 0.000 3.215 164 T HA 0.679 5.018 4.350 -0.018 0.000 0.271 164 T C 0.162 174.868 174.700 0.009 0.000 1.012 164 T CA -0.277 61.824 62.100 0.002 0.000 0.899 164 T CB -0.155 68.713 68.868 -0.000 0.000 1.089 164 T HN 0.115 nan 8.240 nan 0.000 0.552 165 A N 0.269 123.098 122.820 0.015 0.000 2.500 165 A HA 0.528 4.837 4.320 -0.018 0.000 0.291 165 A C 0.552 178.159 177.584 0.038 0.000 1.048 165 A CA -0.642 51.410 52.037 0.026 0.000 0.791 165 A CB 0.918 19.935 19.000 0.028 0.000 1.309 165 A HN 0.105 nan 8.150 nan 0.000 0.397 166 E N 1.404 121.633 120.200 0.048 0.000 2.150 166 E HA -0.055 4.284 4.350 -0.018 0.000 0.193 166 E C 0.776 177.435 176.600 0.098 0.000 0.985 166 E CA 1.262 57.701 56.400 0.065 0.000 0.814 166 E CB -0.290 29.449 29.700 0.065 0.000 0.752 166 E HN 0.743 nan 8.360 nan 0.000 0.466 167 L N -1.511 119.773 121.223 0.101 0.000 6.032 167 L HA -0.334 3.995 4.340 -0.018 0.000 0.053 167 L C 1.070 178.130 176.870 0.317 0.000 2.286 167 L CA 1.370 56.279 54.840 0.115 0.000 1.682 167 L CB -1.139 40.938 42.059 0.029 0.000 2.737 167 L HN 0.167 nan 8.230 nan 0.000 0.986 168 F N 0.649 120.630 119.950 0.053 0.000 2.664 168 F HA 0.133 4.647 4.527 -0.021 0.000 0.301 168 F C 2.038 177.850 175.800 0.020 0.000 1.126 168 F CA 0.694 58.711 58.000 0.028 0.000 1.373 168 F CB -0.667 38.351 39.000 0.030 0.000 1.042 168 F HN 0.345 nan 8.300 nan 0.000 0.535 169 S N 0.594 116.413 115.700 0.198 0.000 2.389 169 S HA -0.256 4.203 4.470 -0.018 0.000 0.231 169 S C 1.614 176.256 174.600 0.069 0.000 1.052 169 S CA 1.749 60.014 58.200 0.107 0.000 1.053 169 S CB -0.113 63.133 63.200 0.076 0.000 0.886 169 S HN 0.564 nan 8.310 nan 0.000 0.456 170 Q N -0.077 119.760 119.800 0.061 0.000 2.222 170 Q HA 0.276 4.605 4.340 -0.018 0.000 0.206 170 Q C 1.315 177.304 176.000 -0.018 0.000 0.877 170 Q CA -0.274 55.542 55.803 0.021 0.000 0.958 170 Q CB 0.155 28.906 28.738 0.022 0.000 1.075 170 Q HN 0.397 nan 8.270 nan 0.000 0.483 171 L N 1.996 123.196 121.223 -0.038 0.000 2.187 171 L HA -0.209 4.120 4.340 -0.018 0.000 0.213 171 L C 1.976 178.790 176.870 -0.093 0.000 1.100 171 L CA 1.728 56.487 54.840 -0.135 0.000 0.765 171 L CB -0.178 41.751 42.059 -0.217 0.000 0.904 171 L HN 0.366 nan 8.230 nan 0.000 0.437 172 D N -1.107 119.265 120.400 -0.047 0.000 2.309 172 D HA -0.248 4.381 4.640 -0.018 0.000 0.212 172 D C 1.577 177.858 176.300 -0.031 0.000 0.968 172 D CA 0.936 54.915 54.000 -0.035 0.000 0.882 172 D CB -0.196 40.592 40.800 -0.020 0.000 0.918 172 D HN 0.390 nan 8.370 nan 0.000 0.503 173 K N -0.528 119.855 120.400 -0.029 0.000 2.432 173 K HA 0.115 4.424 4.320 -0.018 0.000 0.196 173 K C 1.035 177.622 176.600 -0.022 0.000 1.038 173 K CA -0.004 56.272 56.287 -0.019 0.000 0.986 173 K CB 0.138 32.632 32.500 -0.010 0.000 0.782 173 K HN 0.212 nan 8.250 nan 0.000 0.485 174 M N 1.500 121.075 119.600 -0.041 0.000 2.238 174 M HA 0.056 4.525 4.480 -0.018 0.000 0.347 174 M C 0.055 176.343 176.300 -0.019 0.000 1.173 174 M CA 0.595 55.874 55.300 -0.035 0.000 1.147 174 M CB 0.601 33.156 32.600 -0.075 0.000 1.547 174 M HN -0.212 nan 8.290 nan 0.000 0.455 175 K N 2.181 122.581 120.400 -0.000 0.000 2.395 175 K HA 0.464 4.773 4.320 -0.018 0.000 0.247 175 K C -0.923 175.686 176.600 0.015 0.000 0.973 175 K CA -0.903 55.386 56.287 0.004 0.000 0.828 175 K CB 1.602 34.106 32.500 0.006 0.000 1.272 175 K HN 0.515 nan 8.250 nan 0.000 0.439 176 K N 0.074 120.482 120.400 0.013 0.000 2.524 176 K HA 0.056 4.365 4.320 -0.018 0.000 0.279 176 K C 0.917 177.528 176.600 0.019 0.000 0.993 176 K CA 1.544 57.842 56.287 0.019 0.000 1.030 176 K CB 0.020 32.528 32.500 0.013 0.000 0.891 176 K HN 0.880 nan 8.250 nan 0.000 0.488 177 G N 2.379 111.191 108.800 0.021 0.000 2.241 177 G HA2 -0.215 3.734 3.960 -0.018 0.000 0.244 177 G HA3 -0.215 3.734 3.960 -0.018 0.000 0.244 177 G C -0.143 174.764 174.900 0.012 0.000 0.998 177 G CA -0.030 45.076 45.100 0.011 0.000 0.621 177 G HN 0.654 nan 8.290 nan 0.000 0.519 178 D N 0.466 120.884 120.400 0.031 0.000 2.382 178 D HA 0.523 5.153 4.640 -0.018 0.000 0.240 178 D C 0.791 177.112 176.300 0.035 0.000 1.146 178 D CA 0.427 54.454 54.000 0.045 0.000 0.897 178 D CB 0.868 41.708 40.800 0.065 0.000 1.197 178 D HN 0.386 nan 8.370 nan 0.000 0.432 179 I N 1.757 122.329 120.570 0.004 0.000 2.465 179 I HA 0.378 4.537 4.170 -0.018 0.000 0.291 179 I C -0.506 175.515 176.117 -0.160 0.000 1.014 179 I CA -0.973 60.220 61.300 -0.179 0.000 1.093 179 I CB 1.092 38.926 38.000 -0.276 0.000 1.267 179 I HN 0.216 nan 8.210 nan 0.000 0.431 180 F N 4.232 123.971 119.950 -0.352 0.000 2.593 180 F HA 0.760 5.276 4.527 -0.019 0.000 0.320 180 F C -1.745 173.815 175.800 -0.400 0.000 1.060 180 F CA -1.165 56.691 58.000 -0.239 0.000 0.940 180 F CB 1.143 40.116 39.000 -0.045 0.000 1.268 180 F HN 0.176 nan 8.300 nan 0.000 0.475 181 Y N 1.771 122.235 120.300 0.273 0.000 2.391 181 Y HA 0.609 5.149 4.550 -0.017 0.000 0.341 181 Y C -0.795 175.249 175.900 0.240 0.000 0.965 181 Y CA -1.070 57.093 58.100 0.104 0.000 1.067 181 Y CB 2.107 40.558 38.460 -0.015 0.000 1.199 181 Y HN 0.512 nan 8.280 nan 0.000 0.450 182 L N 4.501 125.898 121.223 0.291 0.000 2.272 182 L HA 0.422 4.751 4.340 -0.018 0.000 0.289 182 L C -0.943 175.973 176.870 0.077 0.000 1.032 182 L CA -0.692 54.296 54.840 0.247 0.000 0.810 182 L CB 0.638 42.861 42.059 0.274 0.000 1.205 182 L HN 0.661 nan 8.230 nan 0.000 0.422 183 H N 2.482 121.460 119.070 -0.153 0.000 2.641 183 H HA 0.492 5.037 4.556 -0.019 0.000 0.295 183 H C -0.674 174.595 175.328 -0.097 0.000 1.070 183 H CA -0.284 55.605 56.048 -0.265 0.000 1.257 183 H CB 1.284 30.429 29.762 -1.028 0.000 1.393 183 H HN 0.185 nan 8.280 nan 0.000 0.464 184 V N 5.397 125.450 119.914 0.231 0.000 2.638 184 V HA 0.156 4.265 4.120 -0.018 0.000 0.306 184 V C 0.645 177.037 176.094 0.497 0.000 1.052 184 V CA -0.871 61.647 62.300 0.364 0.000 0.885 184 V CB 1.396 33.441 31.823 0.370 0.000 0.999 184 V HN 0.801 nan 8.190 nan 0.000 0.424 185 L N 2.154 123.712 121.223 0.559 0.000 5.518 185 L HA -0.310 4.019 4.340 -0.018 0.000 0.053 185 L C 1.397 178.385 176.870 0.195 0.000 2.611 185 L CA 1.993 57.035 54.840 0.335 0.000 1.669 185 L CB -0.547 41.703 42.059 0.318 0.000 2.768 185 L HN 1.024 nan 8.230 nan 0.000 0.930 186 D N -0.734 119.697 120.400 0.050 0.000 2.388 186 D HA 0.088 4.717 4.640 -0.018 0.000 0.221 186 D C 0.198 176.435 176.300 -0.105 0.000 1.133 186 D CA 0.078 54.061 54.000 -0.027 0.000 0.831 186 D CB 0.269 41.024 40.800 -0.074 0.000 0.962 186 D HN 0.292 nan 8.370 nan 0.000 0.502 187 Q N 0.093 119.811 119.800 -0.136 0.000 2.297 187 Q HA 0.592 4.921 4.340 -0.018 0.000 0.268 187 Q C -0.645 175.308 176.000 -0.078 0.000 1.045 187 Q CA -1.012 54.645 55.803 -0.243 0.000 0.861 187 Q CB 3.091 31.439 28.738 -0.649 0.000 1.344 187 Q HN -0.053 nan 8.270 nan 0.000 0.452 188 V N 2.418 122.289 119.914 -0.072 0.000 2.525 188 V HA 0.374 4.483 4.120 -0.018 0.000 0.299 188 V C -0.964 175.202 176.094 0.121 0.000 1.034 188 V CA -0.705 61.554 62.300 -0.069 0.000 0.863 188 V CB 1.734 33.479 31.823 -0.130 0.000 0.999 188 V HN 0.516 nan 8.190 nan 0.000 0.423 189 L N 4.355 125.653 121.223 0.125 0.000 2.313 189 L HA 0.827 5.156 4.340 -0.018 0.000 0.283 189 L C 0.440 177.296 176.870 -0.024 0.000 1.013 189 L CA -0.120 54.782 54.840 0.102 0.000 0.816 189 L CB 1.717 43.896 42.059 0.199 0.000 1.236 189 L HN 0.763 nan 8.230 nan 0.000 0.419 190 A N 3.380 126.079 122.820 -0.201 0.000 2.301 190 A HA 0.739 5.048 4.320 -0.018 0.000 0.312 190 A C -1.385 175.723 177.584 -0.793 0.000 1.182 190 A CA -0.207 51.521 52.037 -0.516 0.000 0.826 190 A CB 0.256 18.994 19.000 -0.436 0.000 1.134 190 A HN 0.557 nan 8.150 nan 0.000 0.501 191 Y N 0.240 120.076 120.300 -0.775 0.000 2.391 191 Y HA 0.488 5.029 4.550 -0.015 0.000 0.341 191 Y C 0.211 175.660 175.900 -0.753 0.000 0.965 191 Y CA -0.294 57.336 58.100 -0.784 0.000 1.067 191 Y CB 2.285 40.072 38.460 -1.122 0.000 1.199 191 Y HN 0.766 nan 8.280 nan 0.000 0.450 192 Q N 2.250 121.892 119.800 -0.264 0.000 2.307 192 Q HA 0.554 4.883 4.340 -0.018 0.000 0.262 192 Q C -1.277 174.723 176.000 0.000 0.000 0.961 192 Q CA -0.835 54.883 55.803 -0.141 0.000 0.882 192 Q CB 1.442 30.117 28.738 -0.105 0.000 1.264 192 Q HN 0.606 nan 8.270 nan 0.000 0.446 193 V N 4.789 124.745 119.914 0.068 0.000 2.493 193 V HA -0.052 4.057 4.120 -0.018 0.000 0.292 193 V C 0.496 176.630 176.094 0.067 0.000 1.016 193 V CA 0.965 63.338 62.300 0.121 0.000 1.097 193 V CB 0.519 32.414 31.823 0.120 0.000 0.947 193 V HN 0.955 nan 8.190 nan 0.000 0.479 194 D N 2.725 123.165 120.400 0.066 0.000 2.514 194 D HA 0.088 4.717 4.640 -0.018 0.000 0.225 194 D C 0.371 176.680 176.300 0.014 0.000 1.159 194 D CA -0.060 53.966 54.000 0.044 0.000 0.823 194 D CB 0.623 41.466 40.800 0.071 0.000 1.097 194 D HN 0.580 nan 8.370 nan 0.000 0.519 195 Q N 0.284 120.084 119.800 -0.001 0.000 2.327 195 Q HA 0.519 4.848 4.340 -0.018 0.000 0.265 195 Q C -1.968 174.017 176.000 -0.026 0.000 0.993 195 Q CA -0.623 55.165 55.803 -0.025 0.000 0.885 195 Q CB 1.936 30.636 28.738 -0.063 0.000 1.379 195 Q HN 0.085 nan 8.270 nan 0.000 0.408 196 I N 4.360 124.915 120.570 -0.025 0.000 2.468 196 I HA 0.534 4.693 4.170 -0.018 0.000 0.285 196 I C -0.569 175.531 176.117 -0.028 0.000 1.039 196 I CA -0.978 60.304 61.300 -0.030 0.000 1.074 196 I CB 1.889 39.873 38.000 -0.026 0.000 1.228 196 I HN 0.479 nan 8.210 nan 0.000 0.436 197 V N 1.436 121.332 119.914 -0.031 0.000 3.007 197 V HA 0.713 4.822 4.120 -0.018 0.000 0.311 197 V C -0.464 175.626 176.094 -0.006 0.000 1.120 197 V CA -0.352 61.937 62.300 -0.019 0.000 0.980 197 V CB 2.046 33.859 31.823 -0.017 0.000 1.033 197 V HN 0.614 nan 8.190 nan 0.000 0.429 198 T N 3.048 117.607 114.554 0.008 0.000 2.807 198 T HA 0.777 5.116 4.350 -0.018 0.000 0.279 198 T C -0.324 174.431 174.700 0.093 0.000 0.993 198 T CA -0.251 61.872 62.100 0.039 0.000 0.970 198 T CB 1.344 70.208 68.868 -0.008 0.000 0.950 198 T HN 1.496 nan 8.240 nan 0.000 0.441 199 V N 0.409 120.431 119.914 0.180 0.000 3.102 199 V HA 0.696 4.805 4.120 -0.018 0.000 0.312 199 V C -0.289 175.991 176.094 0.310 0.000 1.135 199 V CA -1.284 61.157 62.300 0.235 0.000 1.022 199 V CB 1.931 33.883 31.823 0.215 0.000 1.056 199 V HN 0.733 nan 8.190 nan 0.000 0.436 200 E N 1.959 122.292 120.200 0.222 0.000 2.392 200 E HA 0.220 4.560 4.350 -0.018 0.000 0.259 200 E C -1.979 174.638 176.600 0.028 0.000 1.108 200 E CA -1.492 54.919 56.400 0.018 0.000 0.916 200 E CB 0.814 30.488 29.700 -0.043 0.000 0.989 200 E HN 0.534 nan 8.360 nan 0.000 0.432 201 P HA -0.144 nan 4.420 nan 0.000 0.220 201 P C 0.489 177.555 177.300 -0.391 0.000 1.144 201 P CA 1.248 64.170 63.100 -0.298 0.000 0.800 201 P CB 0.159 31.725 31.700 -0.223 0.000 0.772 202 N N -1.209 117.389 118.700 -0.170 0.000 2.336 202 N HA -0.004 4.725 4.740 -0.018 0.000 0.189 202 N C 0.051 175.558 175.510 -0.006 0.000 1.113 202 N CA 0.472 53.458 53.050 -0.107 0.000 0.858 202 N CB 0.153 38.599 38.487 -0.068 0.000 0.970 202 N HN 0.159 nan 8.380 nan 0.000 0.471 203 D N 0.212 120.664 120.400 0.086 0.000 2.772 203 D HA 0.113 4.743 4.640 -0.018 0.000 0.272 203 D C -0.164 176.303 176.300 0.279 0.000 1.314 203 D CA -0.368 53.725 54.000 0.155 0.000 0.835 203 D CB -0.200 40.677 40.800 0.129 0.000 1.080 203 D HN 0.018 nan 8.370 nan 0.000 0.482 204 F N 1.093 121.046 119.950 0.006 0.000 2.740 204 F HA 0.109 4.627 4.527 -0.016 0.000 0.294 204 F C 1.602 177.395 175.800 -0.012 0.000 1.225 204 F CA -0.223 57.776 58.000 -0.001 0.000 1.426 204 F CB 0.012 39.008 39.000 -0.006 0.000 1.021 204 F HN -0.095 nan 8.300 nan 0.000 0.508 205 E N -0.074 120.188 120.200 0.103 0.000 2.274 205 E HA -0.093 4.247 4.350 -0.018 0.000 0.194 205 E C -0.692 175.896 176.600 -0.020 0.000 0.996 205 E CA 0.695 57.118 56.400 0.039 0.000 0.840 205 E CB -0.967 28.759 29.700 0.044 0.000 0.772 205 E HN 0.264 nan 8.360 nan 0.000 0.491 206 P HA -0.062 nan 4.420 nan 0.000 0.242 206 P C 0.598 177.820 177.300 -0.129 0.000 1.197 206 P CA 0.627 63.677 63.100 -0.084 0.000 0.765 206 P CB 0.130 31.772 31.700 -0.096 0.000 0.936 207 V N -4.643 115.115 119.914 -0.261 0.000 3.444 207 V HA 0.218 4.327 4.120 -0.018 0.000 0.308 207 V C 0.544 176.346 176.094 -0.486 0.000 1.371 207 V CA -0.207 61.776 62.300 -0.528 0.000 1.141 207 V CB -1.157 30.359 31.823 -0.511 0.000 1.037 207 V HN -0.126 nan 8.190 nan 0.000 0.433 208 L N 0.796 121.933 121.223 -0.143 0.000 2.418 208 L HA 0.454 4.783 4.340 -0.018 0.000 0.265 208 L C 0.329 177.321 176.870 0.203 0.000 1.143 208 L CA -0.618 54.224 54.840 0.003 0.000 0.809 208 L CB 1.309 43.392 42.059 0.039 0.000 1.124 208 L HN 0.095 nan 8.230 nan 0.000 0.456 209 I N 2.139 122.823 120.570 0.190 0.000 2.668 209 I HA -0.066 4.093 4.170 -0.018 0.000 0.285 209 I C 0.391 176.646 176.117 0.231 0.000 1.168 209 I CA 0.636 62.087 61.300 0.253 0.000 1.424 209 I CB 0.403 38.498 38.000 0.159 0.000 1.377 209 I HN 0.611 nan 8.210 nan 0.000 0.560 210 Q N 6.858 126.823 119.800 0.275 0.000 2.325 210 Q HA 0.181 4.510 4.340 -0.018 0.000 0.262 210 Q C -0.255 175.841 176.000 0.160 0.000 0.968 210 Q CA -0.718 55.229 55.803 0.239 0.000 0.877 210 Q CB 0.885 29.835 28.738 0.354 0.000 1.253 210 Q HN 0.567 nan 8.270 nan 0.000 0.448 211 H N 2.758 121.867 119.070 0.064 0.000 2.972 211 H HA -0.005 4.539 4.556 -0.020 0.000 0.343 211 H C 0.977 176.306 175.328 0.001 0.000 1.054 211 H CA 2.575 58.639 56.048 0.027 0.000 1.412 211 H CB 0.785 30.561 29.762 0.022 0.000 1.385 211 H HN 1.079 nan 8.280 nan 0.000 0.600 212 G N 4.071 112.672 108.800 -0.332 0.000 2.212 212 G HA2 -0.222 3.727 3.960 -0.018 0.000 0.266 212 G HA3 -0.222 3.727 3.960 -0.018 0.000 0.266 212 G C 0.047 174.835 174.900 -0.187 0.000 0.978 212 G CA 0.543 45.525 45.100 -0.197 0.000 0.632 212 G HN 0.612 nan 8.290 nan 0.000 0.537 213 E N 0.268 120.330 120.200 -0.230 0.000 2.249 213 E HA 0.587 4.926 4.350 -0.018 0.000 0.263 213 E C -1.212 175.134 176.600 -0.424 0.000 0.950 213 E CA -0.752 55.395 56.400 -0.422 0.000 0.827 213 E CB 1.707 30.942 29.700 -0.775 0.000 1.220 213 E HN 0.157 nan 8.360 nan 0.000 0.411 214 D N 1.120 121.228 120.400 -0.486 0.000 2.440 214 D HA 0.241 4.871 4.640 -0.018 0.000 0.252 214 D C -1.472 174.735 176.300 -0.154 0.000 1.180 214 D CA -0.388 53.489 54.000 -0.204 0.000 0.894 214 D CB -0.008 40.739 40.800 -0.088 0.000 1.111 214 D HN 0.167 nan 8.370 nan 0.000 0.544 215 Y N 0.891 121.171 120.300 -0.033 0.000 2.549 215 Y HA 0.746 5.285 4.550 -0.018 0.000 0.339 215 Y C 0.204 175.931 175.900 -0.288 0.000 1.053 215 Y CA -1.232 56.734 58.100 -0.223 0.000 1.105 215 Y CB 2.332 40.291 38.460 -0.834 0.000 1.258 215 Y HN 0.400 nan 8.280 nan 0.000 0.478 216 A N 1.125 123.851 122.820 -0.157 0.000 2.408 216 A HA 0.711 5.020 4.320 -0.018 0.000 0.295 216 A C -1.057 176.610 177.584 0.138 0.000 1.040 216 A CA -0.623 51.311 52.037 -0.172 0.000 0.707 216 A CB 0.964 19.472 19.000 -0.820 0.000 1.235 216 A HN 0.608 nan 8.150 nan 0.000 0.418 217 T N 3.128 117.793 114.554 0.185 0.000 2.797 217 T HA 0.555 4.894 4.350 -0.018 0.000 0.279 217 T C -0.291 174.397 174.700 -0.020 0.000 0.991 217 T CA -0.183 61.975 62.100 0.097 0.000 0.979 217 T CB 0.575 69.505 68.868 0.103 0.000 0.943 217 T HN 0.470 nan 8.240 nan 0.000 0.444 218 L N 4.115 125.246 121.223 -0.154 0.000 2.275 218 L HA 0.609 4.938 4.340 -0.018 0.000 0.288 218 L C -0.370 176.470 176.870 -0.049 0.000 1.046 218 L CA -0.756 53.979 54.840 -0.176 0.000 0.805 218 L CB 1.073 42.757 42.059 -0.625 0.000 1.193 218 L HN 0.378 nan 8.230 nan 0.000 0.426 219 L N 3.173 124.500 121.223 0.173 0.000 2.356 219 L HA 0.703 5.033 4.340 -0.018 0.000 0.277 219 L C -0.430 176.680 176.870 0.400 0.000 0.996 219 L CA 0.209 55.165 54.840 0.194 0.000 0.822 219 L CB 2.079 44.227 42.059 0.147 0.000 1.256 219 L HN 0.667 nan 8.230 nan 0.000 0.413 220 T N 2.920 117.660 114.554 0.310 0.000 2.696 220 T HA 0.558 4.897 4.350 -0.018 0.000 0.291 220 T C -0.765 173.964 174.700 0.048 0.000 1.095 220 T CA -0.424 61.846 62.100 0.284 0.000 1.026 220 T CB 0.989 70.052 68.868 0.325 0.000 1.390 220 T HN 0.836 nan 8.240 nan 0.000 0.513 221 C N 0.660 119.837 119.300 -0.204 0.000 2.335 221 C HA 0.978 5.427 4.460 -0.018 0.000 0.363 221 C C 0.340 175.293 174.990 -0.062 0.000 1.198 221 C CA -0.607 58.286 59.018 -0.208 0.000 2.279 221 C CB 0.432 27.910 27.740 -0.437 0.000 2.334 221 C HN 0.970 nan 8.230 nan 0.000 0.559 222 T N 0.788 115.336 114.554 -0.010 0.000 2.886 222 T HA 0.559 4.898 4.350 -0.018 0.000 0.330 222 T C -3.141 171.594 174.700 0.059 0.000 1.488 222 T CA -0.372 61.740 62.100 0.020 0.000 1.054 222 T CB 1.543 70.426 68.868 0.026 0.000 1.348 222 T HN 0.570 nan 8.240 nan 0.000 0.489 223 P HA 0.246 nan 4.420 nan 0.000 0.270 223 P C -0.412 176.888 177.300 0.001 0.000 1.223 223 P CA 0.270 63.375 63.100 0.008 0.000 0.785 223 P CB -0.121 31.581 31.700 0.004 0.000 0.923 224 Y N 2.036 122.334 120.300 -0.004 0.000 2.944 224 Y HA -0.032 4.508 4.550 -0.018 0.000 0.340 224 Y C 1.708 177.602 175.900 -0.011 0.000 1.275 224 Y CA -0.093 58.003 58.100 -0.007 0.000 1.590 224 Y CB -1.003 37.455 38.460 -0.003 0.000 1.218 224 Y HN 0.471 nan 8.280 nan 0.000 0.576 225 M N 0.965 120.553 119.600 -0.020 0.000 2.891 225 M HA -0.258 4.212 4.480 -0.018 0.000 0.178 225 M C 0.896 177.186 176.300 -0.017 0.000 0.649 225 M CA 1.433 56.720 55.300 -0.023 0.000 0.675 225 M CB -1.899 30.690 32.600 -0.018 0.000 2.440 225 M HN 0.787 nan 8.290 nan 0.000 0.288 226 I N -0.175 120.391 120.570 -0.007 0.000 3.081 226 I HA 0.053 4.212 4.170 -0.018 0.000 0.274 226 I C 1.042 177.162 176.117 0.004 0.000 1.178 226 I CA 0.856 62.159 61.300 0.005 0.000 1.460 226 I CB -0.663 37.350 38.000 0.022 0.000 1.137 226 I HN 0.346 nan 8.210 nan 0.000 0.443 227 N N 1.552 120.249 118.700 -0.005 0.000 2.696 227 N HA -0.180 4.549 4.740 -0.018 0.000 0.249 227 N C 1.187 176.687 175.510 -0.017 0.000 1.090 227 N CA 1.078 54.110 53.050 -0.031 0.000 0.716 227 N CB -1.497 36.948 38.487 -0.069 0.000 1.020 227 N HN 0.524 nan 8.380 nan 0.000 0.548 228 S N -1.740 113.979 115.700 0.032 0.000 2.489 228 S HA -0.001 4.458 4.470 -0.018 0.000 0.228 228 S C 0.612 175.055 174.600 -0.262 0.000 0.995 228 S CA 0.490 58.658 58.200 -0.053 0.000 0.934 228 S CB 0.459 63.703 63.200 0.073 0.000 0.771 228 S HN 0.515 nan 8.310 nan 0.000 0.522 229 H N 0.178 119.252 119.070 0.007 0.000 2.941 229 H HA 0.598 5.145 4.556 -0.015 0.000 0.344 229 H C -0.563 174.798 175.328 0.056 0.000 1.235 229 H CA -1.002 55.068 56.048 0.037 0.000 1.149 229 H CB 1.262 31.044 29.762 0.032 0.000 1.885 229 H HN -0.012 nan 8.280 nan 0.000 0.558 230 R N 1.282 121.932 120.500 0.251 0.000 2.599 230 R HA 0.297 4.626 4.340 -0.018 0.000 0.295 230 R C -0.963 175.434 176.300 0.162 0.000 0.963 230 R CA -1.156 55.082 56.100 0.229 0.000 0.883 230 R CB 2.231 32.784 30.300 0.421 0.000 1.171 230 R HN 0.324 nan 8.270 nan 0.000 0.450 231 L N 3.349 124.632 121.223 0.101 0.000 2.275 231 L HA 0.444 4.774 4.340 -0.018 0.000 0.288 231 L C -1.300 175.578 176.870 0.012 0.000 1.046 231 L CA -0.479 54.386 54.840 0.042 0.000 0.805 231 L CB 0.842 42.912 42.059 0.018 0.000 1.193 231 L HN 0.376 nan 8.230 nan 0.000 0.426 232 L N 6.484 127.689 121.223 -0.030 0.000 2.319 232 L HA 0.496 4.825 4.340 -0.018 0.000 0.281 232 L C -0.605 176.220 176.870 -0.075 0.000 1.005 232 L CA -0.219 54.577 54.840 -0.074 0.000 0.828 232 L CB 1.854 43.839 42.059 -0.124 0.000 1.227 232 L HN 0.319 nan 8.230 nan 0.000 0.415 233 V N 4.263 124.118 119.914 -0.099 0.000 2.328 233 V HA 0.477 4.586 4.120 -0.018 0.000 0.278 233 V C 0.246 176.314 176.094 -0.043 0.000 1.021 233 V CA -0.676 61.567 62.300 -0.096 0.000 0.838 233 V CB 1.348 33.063 31.823 -0.180 0.000 0.999 233 V HN 0.645 nan 8.190 nan 0.000 0.447 234 R N 3.366 123.870 120.500 0.007 0.000 2.294 234 R HA 0.674 5.003 4.340 -0.018 0.000 0.319 234 R C 0.116 176.508 176.300 0.153 0.000 0.984 234 R CA -0.252 55.876 56.100 0.046 0.000 0.861 234 R CB 1.547 31.792 30.300 -0.092 0.000 1.104 234 R HN 0.825 nan 8.270 nan 0.000 0.451 235 G N 2.751 111.727 108.800 0.292 0.000 2.432 235 G HA2 0.319 4.268 3.960 -0.018 0.000 0.331 235 G HA3 0.319 4.268 3.960 -0.018 0.000 0.331 235 G C -1.414 173.695 174.900 0.350 0.000 1.170 235 G CA -0.596 44.668 45.100 0.275 0.000 0.943 235 G HN 0.507 nan 8.290 nan 0.000 0.483 236 K N 0.253 120.819 120.400 0.277 0.000 2.221 236 K HA 0.480 4.789 4.320 -0.018 0.000 0.258 236 K C 0.143 176.742 176.600 -0.001 0.000 0.944 236 K CA -0.918 55.510 56.287 0.234 0.000 0.823 236 K CB 1.435 34.019 32.500 0.139 0.000 1.113 236 K HN 0.406 nan 8.250 nan 0.000 0.431 237 R N 3.625 124.022 120.500 -0.173 0.000 2.585 237 R HA 0.102 4.431 4.340 -0.018 0.000 0.275 237 R C -0.338 175.750 176.300 -0.353 0.000 1.018 237 R CA 0.440 56.176 56.100 -0.607 0.000 1.072 237 R CB -0.094 29.928 30.300 -0.463 0.000 0.953 237 R HN 0.628 nan 8.270 nan 0.000 0.419 238 I N 0.796 121.143 120.570 -0.372 0.000 2.892 238 I HA 0.637 4.796 4.170 -0.018 0.000 0.306 238 I C -2.309 173.720 176.117 -0.147 0.000 1.078 238 I CA -3.293 57.883 61.300 -0.207 0.000 1.032 238 I CB 2.332 40.232 38.000 -0.166 0.000 1.229 238 I HN 0.472 nan 8.210 nan 0.000 0.435 239 P HA 0.173 nan 4.420 nan 0.000 0.267 239 P C -1.582 175.755 177.300 0.061 0.000 1.209 239 P CA 0.610 63.689 63.100 -0.036 0.000 0.763 239 P CB -0.101 31.577 31.700 -0.036 0.000 0.816 240 Y N 1.506 121.752 120.300 -0.089 0.000 2.409 240 Y HA 0.413 4.952 4.550 -0.018 0.000 0.321 240 Y C -1.286 174.577 175.900 -0.063 0.000 1.209 240 Y CA -0.383 57.687 58.100 -0.051 0.000 1.086 240 Y CB 1.278 39.736 38.460 -0.005 0.000 1.320 240 Y HN 0.469 nan 8.280 nan 0.000 0.440 241 T N 2.557 116.574 114.554 -0.895 0.000 2.861 241 T HA 0.868 5.207 4.350 -0.018 0.000 0.287 241 T C -0.245 173.924 174.700 -0.885 0.000 1.003 241 T CA -0.488 61.218 62.100 -0.657 0.000 0.977 241 T CB 1.569 70.222 68.868 -0.358 0.000 0.996 241 T HN 1.095 nan 8.240 nan 0.000 0.448 242 A N 3.945 126.488 122.820 -0.463 0.000 2.511 242 A HA 0.546 4.855 4.320 -0.018 0.000 0.242 242 A C -1.909 175.554 177.584 -0.201 0.000 1.069 242 A CA -0.936 50.963 52.037 -0.231 0.000 0.763 242 A CB -1.054 17.903 19.000 -0.071 0.000 1.001 242 A HN 0.758 nan 8.150 nan 0.000 0.498 243 P HA 0.212 nan 4.420 nan 0.000 0.267 243 P C 0.087 177.348 177.300 -0.067 0.000 1.200 243 P CA 0.117 63.165 63.100 -0.086 0.000 0.772 243 P CB 0.258 31.939 31.700 -0.032 0.000 0.855 244 I N 0.000 120.531 120.570 -0.066 0.000 2.984 244 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 244 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 244 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 244 I HN 0.000 nan 8.210 nan 0.000 0.494