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 2foo_1_A DATA FIRST_RESID 63 DATA SEQUENCE TSWRSEATFQ FTVERFSRLS ESVLSPPCFV RNLPWKIMVM PRFXXXXXXQ DATA SEQUENCE KSVGFFLQCN AESDSTSWSC HAQAVLKIIN YRDDEKSFSR RISHLFFHKE DATA SEQUENCE NDWGFSNFMA WSEVTDPEKG FIDDDKVTFE VFVQADAPHG VAW 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.720 174.700 0.033 0.000 1.109 63 T CA 0.000 62.141 62.100 0.067 0.000 1.349 63 T CB 0.000 68.953 68.868 0.142 0.000 0.612 64 S N -1.046 114.605 115.700 -0.081 0.000 2.507 64 S HA -0.030 4.443 4.470 0.005 0.000 0.235 64 S C 1.036 175.495 174.600 -0.235 0.000 0.988 64 S CA 0.498 58.584 58.200 -0.190 0.000 0.944 64 S CB -0.878 62.061 63.200 -0.436 0.000 0.762 64 S HN 0.720 nan 8.310 nan 0.000 0.526 65 W N 3.526 124.840 121.300 0.023 0.000 3.256 65 W HA 0.281 4.944 4.660 0.004 0.000 0.269 65 W C 1.111 177.644 176.519 0.024 0.000 1.310 65 W CA -0.999 56.360 57.345 0.023 0.000 1.673 65 W CB 0.047 29.510 29.460 0.005 0.000 1.115 65 W HN 0.231 nan 8.180 nan 0.000 0.686 66 R N 1.248 121.854 120.500 0.176 0.000 2.678 66 R HA -0.085 4.258 4.340 0.005 0.000 0.264 66 R C 1.015 177.366 176.300 0.086 0.000 0.995 66 R CA 1.288 57.456 56.100 0.115 0.000 1.098 66 R CB 0.342 30.686 30.300 0.073 0.000 0.949 66 R HN 0.131 nan 8.270 nan 0.000 0.422 67 S N 0.132 115.868 115.700 0.061 0.000 2.548 67 S HA -0.003 4.470 4.470 0.005 0.000 0.215 67 S C 0.047 174.613 174.600 -0.057 0.000 0.976 67 S CA 0.184 58.398 58.200 0.023 0.000 0.908 67 S CB -0.232 62.988 63.200 0.033 0.000 0.781 67 S HN 0.812 nan 8.310 nan 0.000 0.519 68 E N -0.838 119.331 120.200 -0.052 0.000 2.416 68 E HA 0.751 5.104 4.350 0.005 0.000 0.280 68 E C -1.242 175.351 176.600 -0.011 0.000 1.055 68 E CA -1.321 55.010 56.400 -0.115 0.000 0.825 68 E CB 1.081 30.724 29.700 -0.095 0.000 1.312 68 E HN 0.348 nan 8.360 nan 0.000 0.452 69 A N 0.567 123.399 122.820 0.019 0.000 2.567 69 A HA 0.657 4.980 4.320 0.005 0.000 0.291 69 A C -1.378 176.398 177.584 0.320 0.000 1.048 69 A CA -0.653 51.481 52.037 0.162 0.000 0.661 69 A CB 1.885 20.932 19.000 0.078 0.000 1.288 69 A HN 0.471 nan 8.150 nan 0.000 0.424 70 T N 1.629 116.390 114.554 0.344 0.000 2.812 70 T HA 0.722 5.075 4.350 0.005 0.000 0.282 70 T C -0.876 174.039 174.700 0.359 0.000 0.990 70 T CA -0.073 62.236 62.100 0.349 0.000 0.960 70 T CB 0.456 69.453 68.868 0.214 0.000 0.948 70 T HN 1.304 nan 8.240 nan 0.000 0.438 71 F N 0.396 120.420 119.950 0.124 0.000 2.643 71 F HA 0.819 5.349 4.527 0.005 0.000 0.314 71 F C -0.894 174.998 175.800 0.154 0.000 1.096 71 F CA -1.302 56.767 58.000 0.114 0.000 0.953 71 F CB 1.463 40.514 39.000 0.085 0.000 1.345 71 F HN 0.385 nan 8.300 nan 0.000 0.468 72 Q N 1.261 121.171 119.800 0.183 0.000 2.451 72 Q HA 0.625 4.968 4.340 0.005 0.000 0.281 72 Q C -2.180 174.007 176.000 0.312 0.000 1.099 72 Q CA -0.896 54.981 55.803 0.124 0.000 0.806 72 Q CB 3.432 32.233 28.738 0.105 0.000 1.419 72 Q HN 0.712 nan 8.270 nan 0.000 0.427 73 F N 0.604 120.610 119.950 0.094 0.000 2.617 73 F HA 0.354 4.884 4.527 0.005 0.000 0.325 73 F C -1.212 174.670 175.800 0.136 0.000 1.179 73 F CA -0.390 57.680 58.000 0.117 0.000 0.965 73 F CB 1.833 40.896 39.000 0.104 0.000 1.232 73 F HN 0.358 nan 8.300 nan 0.000 0.461 74 T N 6.006 120.370 114.554 -0.318 0.000 2.744 74 T HA 0.456 4.809 4.350 0.005 0.000 0.291 74 T C -0.466 173.881 174.700 -0.588 0.000 0.957 74 T CA -0.380 61.533 62.100 -0.311 0.000 1.002 74 T CB 1.015 69.787 68.868 -0.159 0.000 0.919 74 T HN 0.324 nan 8.240 nan 0.000 0.468 75 V N 4.946 124.658 119.914 -0.337 0.000 2.406 75 V HA 0.240 4.363 4.120 0.005 0.000 0.272 75 V C 0.561 176.653 176.094 -0.004 0.000 1.043 75 V CA -0.545 61.629 62.300 -0.209 0.000 0.915 75 V CB 0.829 32.730 31.823 0.130 0.000 0.988 75 V HN 0.834 nan 8.190 nan 0.000 0.466 76 E N 3.713 123.896 120.200 -0.028 0.000 2.283 76 E HA 0.545 4.899 4.350 0.005 0.000 0.267 76 E C 0.059 176.707 176.600 0.079 0.000 1.045 76 E CA -0.813 55.600 56.400 0.022 0.000 0.884 76 E CB 0.704 30.398 29.700 -0.009 0.000 1.106 76 E HN 0.458 nan 8.360 nan 0.000 0.408 77 R N 0.629 121.179 120.500 0.083 0.000 3.516 77 R HA -0.262 4.081 4.340 0.005 0.000 0.271 77 R C 0.617 177.002 176.300 0.142 0.000 1.098 77 R CA 0.112 56.269 56.100 0.095 0.000 0.732 77 R CB -1.905 28.432 30.300 0.061 0.000 1.152 77 R HN 0.591 nan 8.270 nan 0.000 0.455 78 F N 1.510 121.481 119.950 0.035 0.000 2.087 78 F HA -0.317 4.213 4.527 0.006 0.000 0.299 78 F C 2.567 178.471 175.800 0.173 0.000 1.100 78 F CA 2.380 60.417 58.000 0.063 0.000 1.226 78 F CB -0.244 38.734 39.000 -0.037 0.000 0.983 78 F HN 0.298 nan 8.300 nan 0.000 0.479 79 S N -0.127 115.752 115.700 0.298 0.000 2.440 79 S HA -0.232 4.241 4.470 0.005 0.000 0.240 79 S C 1.737 176.507 174.600 0.283 0.000 1.014 79 S CA 1.337 59.737 58.200 0.334 0.000 0.980 79 S CB -0.665 62.681 63.200 0.243 0.000 0.775 79 S HN 0.540 nan 8.310 nan 0.000 0.499 80 R N -0.005 120.589 120.500 0.157 0.000 2.393 80 R HA 0.426 4.769 4.340 0.005 0.000 0.244 80 R C -0.290 176.033 176.300 0.038 0.000 0.920 80 R CA -0.398 55.755 56.100 0.089 0.000 1.076 80 R CB -0.067 30.273 30.300 0.067 0.000 1.119 80 R HN 0.292 nan 8.270 nan 0.000 0.524 81 L N 1.365 122.599 121.223 0.019 0.000 2.559 81 L HA -0.066 4.277 4.340 0.005 0.000 0.274 81 L C 0.868 177.696 176.870 -0.071 0.000 1.205 81 L CA 0.944 55.759 54.840 -0.042 0.000 0.907 81 L CB 0.901 42.887 42.059 -0.122 0.000 1.153 81 L HN 0.168 nan 8.230 nan 0.000 0.490 82 S N 1.454 117.127 115.700 -0.045 0.000 2.651 82 S HA 0.387 4.861 4.470 0.005 0.000 0.259 82 S C 0.269 174.857 174.600 -0.022 0.000 1.073 82 S CA -0.596 57.578 58.200 -0.044 0.000 1.090 82 S CB 0.319 63.504 63.200 -0.025 0.000 1.042 82 S HN 0.609 nan 8.310 nan 0.000 0.581 83 E N 2.133 122.328 120.200 -0.010 0.000 2.393 83 E HA 0.526 4.879 4.350 0.005 0.000 0.265 83 E C -0.826 175.781 176.600 0.011 0.000 0.941 83 E CA -0.585 55.816 56.400 0.002 0.000 0.801 83 E CB 1.629 31.332 29.700 0.005 0.000 1.313 83 E HN 0.331 nan 8.360 nan 0.000 0.435 84 S N -0.339 115.370 115.700 0.016 0.000 2.565 84 S HA 0.470 4.944 4.470 0.005 0.000 0.274 84 S C 0.380 175.002 174.600 0.037 0.000 1.309 84 S CA -0.769 57.449 58.200 0.028 0.000 1.043 84 S CB 0.656 63.866 63.200 0.016 0.000 0.939 84 S HN 0.390 nan 8.310 nan 0.000 0.504 85 V N 0.604 120.554 119.914 0.061 0.000 2.715 85 V HA 0.830 4.953 4.120 0.005 0.000 0.310 85 V C -0.814 175.319 176.094 0.064 0.000 1.054 85 V CA -1.062 61.300 62.300 0.103 0.000 0.928 85 V CB 1.259 33.205 31.823 0.205 0.000 1.007 85 V HN 0.780 nan 8.190 nan 0.000 0.437 86 L N 3.570 124.780 121.223 -0.022 0.000 2.362 86 L HA 0.780 5.123 4.340 0.005 0.000 0.271 86 L C 0.512 177.043 176.870 -0.566 0.000 1.002 86 L CA 0.291 55.017 54.840 -0.191 0.000 0.818 86 L CB 2.224 44.212 42.059 -0.118 0.000 1.298 86 L HN 1.170 nan 8.230 nan 0.000 0.420 87 S N 3.494 118.656 115.700 -0.897 0.000 2.669 87 S HA 0.740 5.213 4.470 0.005 0.000 0.270 87 S C -2.546 171.757 174.600 -0.494 0.000 1.225 87 S CA -1.102 56.299 58.200 -1.332 0.000 0.991 87 S CB 0.930 63.505 63.200 -1.041 0.000 0.987 87 S HN 0.441 nan 8.310 nan 0.000 0.552 88 P HA 0.321 nan 4.420 nan 0.000 0.273 88 P C -2.428 174.735 177.300 -0.229 0.000 1.250 88 P CA -1.285 61.712 63.100 -0.171 0.000 0.793 88 P CB -0.244 31.419 31.700 -0.060 0.000 1.011 89 P HA 0.068 nan 4.420 nan 0.000 0.278 89 P C -0.954 175.959 177.300 -0.645 0.000 1.238 89 P CA -0.029 62.752 63.100 -0.532 0.000 0.794 89 P CB 0.649 31.932 31.700 -0.695 0.000 0.955 90 C N 5.099 123.907 119.300 -0.819 0.000 2.322 90 C HA 0.570 5.033 4.460 0.005 0.000 0.324 90 C C -0.454 174.184 174.990 -0.587 0.000 1.249 90 C CA -0.806 57.773 59.018 -0.732 0.000 1.453 90 C CB -1.503 25.470 27.740 -1.279 0.000 2.145 90 C HN 0.412 nan 8.230 nan 0.000 0.466 91 F N 5.181 125.035 119.950 -0.160 0.000 2.438 91 F HA 0.565 5.095 4.527 0.005 0.000 0.356 91 F C 0.471 176.230 175.800 -0.069 0.000 1.099 91 F CA 0.022 57.969 58.000 -0.088 0.000 1.185 91 F CB 1.082 39.984 39.000 -0.163 0.000 1.115 91 F HN 0.312 nan 8.300 nan 0.000 0.526 92 V N 4.097 124.124 119.914 0.187 0.000 2.733 92 V HA 0.434 4.558 4.120 0.005 0.000 0.306 92 V C -0.059 176.158 176.094 0.206 0.000 1.084 92 V CA -1.406 60.920 62.300 0.045 0.000 0.905 92 V CB 1.900 33.502 31.823 -0.368 0.000 1.010 92 V HN 0.689 nan 8.190 nan 0.000 0.424 93 R N 3.417 123.996 120.500 0.130 0.000 3.627 93 R HA -0.235 4.108 4.340 0.005 0.000 0.281 93 R C 0.842 177.161 176.300 0.033 0.000 1.140 93 R CA 1.049 57.262 56.100 0.189 0.000 0.761 93 R CB -2.075 28.368 30.300 0.238 0.000 1.181 93 R HN 1.140 nan 8.270 nan 0.000 0.472 94 N N -0.985 117.584 118.700 -0.218 0.000 2.708 94 N HA -0.239 4.504 4.740 0.005 0.000 0.251 94 N C -0.719 174.702 175.510 -0.147 0.000 1.123 94 N CA 1.009 53.757 53.050 -0.503 0.000 0.739 94 N CB -0.295 37.366 38.487 -1.378 0.000 1.113 94 N HN 0.358 nan 8.380 nan 0.000 0.561 95 L N 0.632 121.879 121.223 0.041 0.000 2.342 95 L HA 0.590 4.933 4.340 0.005 0.000 0.271 95 L C -2.189 174.554 176.870 -0.211 0.000 1.008 95 L CA -1.808 52.951 54.840 -0.135 0.000 0.818 95 L CB 1.832 43.678 42.059 -0.354 0.000 1.296 95 L HN -0.101 nan 8.230 nan 0.000 0.427 96 P HA 0.103 nan 4.420 nan 0.000 0.287 96 P C -1.609 175.272 177.300 -0.700 0.000 1.307 96 P CA -0.285 62.374 63.100 -0.736 0.000 0.777 96 P CB 0.225 31.576 31.700 -0.581 0.000 0.883 97 W N 4.210 125.167 121.300 -0.572 0.000 2.551 97 W HA 0.512 5.177 4.660 0.008 0.000 0.330 97 W C 0.427 176.723 176.519 -0.372 0.000 1.063 97 W CA -0.300 56.805 57.345 -0.399 0.000 1.222 97 W CB 1.818 31.069 29.460 -0.349 0.000 1.349 97 W HN 0.170 nan 8.180 nan 0.000 0.536 98 K N 2.622 123.075 120.400 0.089 0.000 2.477 98 K HA 0.574 4.898 4.320 0.005 0.000 0.255 98 K C -1.050 175.737 176.600 0.310 0.000 0.952 98 K CA -1.053 55.309 56.287 0.124 0.000 0.826 98 K CB 2.604 35.071 32.500 -0.056 0.000 1.331 98 K HN 0.320 nan 8.250 nan 0.000 0.437 99 I N 2.460 123.215 120.570 0.308 0.000 2.428 99 I HA 0.277 4.450 4.170 0.005 0.000 0.289 99 I C -0.210 175.987 176.117 0.134 0.000 1.019 99 I CA -0.287 61.180 61.300 0.278 0.000 1.351 99 I CB 0.980 39.122 38.000 0.236 0.000 1.412 99 I HN 0.426 nan 8.210 nan 0.000 0.513 100 M N 7.271 127.012 119.600 0.236 0.000 2.253 100 M HA 0.558 5.041 4.480 0.005 0.000 0.314 100 M C -1.851 174.567 176.300 0.197 0.000 1.019 100 M CA -0.579 54.830 55.300 0.181 0.000 0.932 100 M CB 1.626 34.358 32.600 0.221 0.000 1.606 100 M HN 0.282 nan 8.290 nan 0.000 0.430 101 V N 6.493 126.433 119.914 0.043 0.000 2.735 101 V HA 0.726 4.849 4.120 0.005 0.000 0.310 101 V C -0.491 175.648 176.094 0.075 0.000 1.061 101 V CA -0.657 61.613 62.300 -0.050 0.000 0.913 101 V CB 2.040 33.594 31.823 -0.448 0.000 1.005 101 V HN 1.030 nan 8.190 nan 0.000 0.428 102 M N 3.758 123.451 119.600 0.155 0.000 2.490 102 M HA 0.640 5.123 4.480 0.005 0.000 0.286 102 M C -3.303 173.086 176.300 0.147 0.000 1.185 102 M CA -1.542 53.836 55.300 0.131 0.000 0.912 102 M CB 2.774 35.450 32.600 0.128 0.000 1.744 102 M HN 0.325 nan 8.290 nan 0.000 0.494 103 P HA 0.407 nan 4.420 nan 0.000 0.280 103 P C -1.329 175.884 177.300 -0.144 0.000 1.244 103 P CA -0.151 62.848 63.100 -0.169 0.000 0.784 103 P CB 0.974 32.368 31.700 -0.509 0.000 0.913 104 R N 1.959 122.308 120.500 -0.251 0.000 2.867 104 R HA 0.691 5.035 4.340 0.005 0.000 0.268 104 R C -0.352 175.660 176.300 -0.481 0.000 1.014 104 R CA -0.627 55.391 56.100 -0.135 0.000 0.946 104 R CB 1.065 31.415 30.300 0.082 0.000 1.208 104 R HN 0.416 nan 8.270 nan 0.000 0.477 113 K N 0.028 120.229 120.400 -0.331 0.000 11.093 113 K HA -0.286 4.038 4.320 0.005 0.000 0.522 113 K C -0.597 176.008 176.600 0.009 0.000 0.412 113 K CA 2.190 58.379 56.287 -0.162 0.000 1.899 113 K CB -1.555 30.757 32.500 -0.315 0.000 0.786 113 K HN 0.922 nan 8.250 nan 0.000 1.241 114 S N -0.888 114.771 115.700 -0.069 0.000 2.661 114 S HA 0.717 5.190 4.470 0.005 0.000 0.285 114 S C -0.670 174.118 174.600 0.314 0.000 1.138 114 S CA -0.540 57.758 58.200 0.164 0.000 0.855 114 S CB 2.381 65.648 63.200 0.112 0.000 1.136 114 S HN 0.383 nan 8.310 nan 0.000 0.484 115 V N 1.486 121.646 119.914 0.411 0.000 2.383 115 V HA 0.653 4.777 4.120 0.005 0.000 0.275 115 V C 0.946 177.282 176.094 0.403 0.000 1.036 115 V CA -0.128 62.465 62.300 0.490 0.000 0.889 115 V CB 0.843 32.961 31.823 0.492 0.000 0.985 115 V HN 1.101 nan 8.190 nan 0.000 0.459 116 G N 4.417 113.434 108.800 0.362 0.000 2.325 116 G HA2 0.527 4.491 3.960 0.005 0.000 0.298 116 G HA3 0.527 4.491 3.960 0.005 0.000 0.298 116 G C -1.073 174.031 174.900 0.339 0.000 1.134 116 G CA -0.110 45.216 45.100 0.376 0.000 0.876 116 G HN 0.439 nan 8.290 nan 0.000 0.452 117 F N 3.958 123.825 119.950 -0.139 0.000 2.553 117 F HA 0.710 5.241 4.527 0.006 0.000 0.335 117 F C -1.757 173.798 175.800 -0.408 0.000 1.148 117 F CA -2.552 55.329 58.000 -0.199 0.000 0.963 117 F CB 1.015 39.764 39.000 -0.419 0.000 1.217 117 F HN 0.319 nan 8.300 nan 0.000 0.441 118 F N 5.280 125.461 119.950 0.386 0.000 2.593 118 F HA 0.630 5.161 4.527 0.006 0.000 0.320 118 F C -1.019 174.926 175.800 0.242 0.000 1.060 118 F CA -1.272 56.845 58.000 0.194 0.000 0.940 118 F CB 1.785 40.870 39.000 0.141 0.000 1.268 118 F HN 0.245 nan 8.300 nan 0.000 0.475 119 L N 2.238 123.734 121.223 0.455 0.000 2.313 119 L HA 0.505 4.849 4.340 0.005 0.000 0.283 119 L C -0.737 176.455 176.870 0.538 0.000 1.013 119 L CA -0.272 54.847 54.840 0.465 0.000 0.816 119 L CB 1.424 43.762 42.059 0.465 0.000 1.236 119 L HN 0.711 nan 8.230 nan 0.000 0.419 120 Q N 4.527 124.548 119.800 0.370 0.000 2.309 120 Q HA 0.566 4.909 4.340 0.005 0.000 0.264 120 Q C -1.756 174.227 176.000 -0.029 0.000 1.008 120 Q CA -0.692 55.258 55.803 0.244 0.000 0.853 120 Q CB 1.980 30.798 28.738 0.134 0.000 1.314 120 Q HN 0.842 nan 8.270 nan 0.000 0.448 121 C N 4.567 123.769 119.300 -0.164 0.000 2.431 121 C HA 0.425 4.889 4.460 0.005 0.000 0.321 121 C C 0.221 174.862 174.990 -0.582 0.000 1.202 121 C CA -0.159 58.413 59.018 -0.743 0.000 1.398 121 C CB -0.305 26.633 27.740 -1.336 0.000 2.047 121 C HN 1.194 nan 8.230 nan 0.000 0.465 122 N N 2.738 120.960 118.700 -0.798 0.000 2.716 122 N HA -0.247 4.496 4.740 0.005 0.000 0.250 122 N C 1.088 176.325 175.510 -0.456 0.000 1.033 122 N CA 0.550 53.110 53.050 -0.817 0.000 0.727 122 N CB -0.203 37.309 38.487 -1.624 0.000 0.950 122 N HN 0.960 nan 8.380 nan 0.000 0.541 123 A N -0.155 122.530 122.820 -0.226 0.000 1.969 123 A HA -0.137 4.186 4.320 0.005 0.000 0.218 123 A C 1.857 179.409 177.584 -0.053 0.000 1.169 123 A CA 1.613 53.618 52.037 -0.054 0.000 0.635 123 A CB -0.164 18.817 19.000 -0.032 0.000 0.810 123 A HN 0.543 nan 8.150 nan 0.000 0.445 124 E N 0.390 120.523 120.200 -0.112 0.000 2.106 124 E HA -0.030 4.323 4.350 0.005 0.000 0.192 124 E C 1.145 177.706 176.600 -0.064 0.000 0.984 124 E CA 0.647 57.000 56.400 -0.079 0.000 0.806 124 E CB -0.153 29.492 29.700 -0.093 0.000 0.750 124 E HN 0.451 nan 8.360 nan 0.000 0.458 125 S N 0.995 116.624 115.700 -0.119 0.000 2.558 125 S HA -0.079 4.394 4.470 0.005 0.000 0.293 125 S C 0.502 175.114 174.600 0.019 0.000 1.292 125 S CA 0.130 58.276 58.200 -0.090 0.000 1.063 125 S CB 0.337 63.401 63.200 -0.226 0.000 0.831 125 S HN 0.288 nan 8.310 nan 0.000 0.499 126 D N 2.720 123.140 120.400 0.033 0.000 2.340 126 D HA 0.039 4.682 4.640 0.005 0.000 0.220 126 D C 0.664 177.016 176.300 0.087 0.000 1.039 126 D CA -0.048 53.989 54.000 0.062 0.000 0.866 126 D CB -0.235 40.588 40.800 0.039 0.000 0.913 126 D HN 0.310 nan 8.370 nan 0.000 0.523 127 S N 0.431 116.208 115.700 0.128 0.000 2.576 127 S HA 0.246 4.719 4.470 0.005 0.000 0.276 127 S C 0.973 175.686 174.600 0.189 0.000 1.339 127 S CA 0.048 58.360 58.200 0.186 0.000 1.039 127 S CB 0.918 64.276 63.200 0.264 0.000 0.902 127 S HN 0.314 nan 8.310 nan 0.000 0.516 128 T N -0.230 114.316 114.554 -0.013 0.000 3.231 128 T HA 0.223 4.576 4.350 0.005 0.000 0.292 128 T C 0.999 175.560 174.700 -0.232 0.000 1.001 128 T CA 0.203 61.998 62.100 -0.508 0.000 0.920 128 T CB -0.270 68.174 68.868 -0.707 0.000 1.140 128 T HN 0.581 nan 8.240 nan 0.000 0.525 129 S N -0.009 115.735 115.700 0.073 0.000 2.512 129 S HA 0.216 4.689 4.470 0.005 0.000 0.216 129 S C 0.867 175.543 174.600 0.126 0.000 1.006 129 S CA -1.019 57.270 58.200 0.150 0.000 0.915 129 S CB -0.467 62.949 63.200 0.360 0.000 0.824 129 S HN 0.708 nan 8.310 nan 0.000 0.497 130 W N 3.100 124.441 121.300 0.068 0.000 2.161 130 W HA 0.703 5.366 4.660 0.005 0.000 0.344 130 W C -0.547 176.043 176.519 0.119 0.000 1.262 130 W CA -0.401 56.967 57.345 0.038 0.000 1.270 130 W CB 0.004 29.471 29.460 0.012 0.000 1.126 130 W HN 0.358 nan 8.180 nan 0.000 0.598 131 S N 1.488 117.298 115.700 0.184 0.000 2.542 131 S HA 0.528 5.001 4.470 0.005 0.000 0.276 131 S C -1.610 173.167 174.600 0.294 0.000 1.148 131 S CA -0.852 57.370 58.200 0.037 0.000 0.886 131 S CB 1.122 64.270 63.200 -0.086 0.000 1.109 131 S HN 1.037 nan 8.310 nan 0.000 0.458 132 C N 4.124 123.625 119.300 0.336 0.000 2.716 132 C HA 0.601 5.064 4.460 0.005 0.000 0.366 132 C C -1.019 174.216 174.990 0.409 0.000 1.073 132 C CA -0.277 58.972 59.018 0.385 0.000 1.260 132 C CB 0.509 28.518 27.740 0.448 0.000 1.755 132 C HN 1.128 nan 8.230 nan 0.000 0.475 133 H N 3.719 122.939 119.070 0.249 0.000 2.527 133 H HA 0.729 5.288 4.556 0.005 0.000 0.321 133 H C -0.270 175.213 175.328 0.258 0.000 1.087 133 H CA 0.857 57.029 56.048 0.207 0.000 1.337 133 H CB 1.773 31.584 29.762 0.082 0.000 1.440 133 H HN 1.024 nan 8.280 nan 0.000 0.490 134 A N 4.703 127.600 122.820 0.128 0.000 2.587 134 A HA 0.456 4.780 4.320 0.005 0.000 0.293 134 A C -1.195 176.465 177.584 0.126 0.000 1.087 134 A CA -0.801 51.347 52.037 0.185 0.000 0.692 134 A CB 2.008 21.078 19.000 0.118 0.000 1.291 134 A HN 0.749 nan 8.150 nan 0.000 0.407 135 Q N -0.422 119.422 119.800 0.074 0.000 2.348 135 Q HA 0.788 5.131 4.340 0.005 0.000 0.271 135 Q C -0.603 175.384 176.000 -0.022 0.000 1.067 135 Q CA -0.805 55.044 55.803 0.076 0.000 0.839 135 Q CB 2.549 31.336 28.738 0.083 0.000 1.354 135 Q HN 1.330 nan 8.270 nan 0.000 0.447 136 A N 0.730 123.572 122.820 0.037 0.000 2.608 136 A HA 0.624 4.947 4.320 0.005 0.000 0.292 136 A C -1.594 176.038 177.584 0.080 0.000 1.066 136 A CA -0.528 51.502 52.037 -0.011 0.000 0.676 136 A CB 1.477 20.483 19.000 0.010 0.000 1.277 136 A HN 0.362 nan 8.150 nan 0.000 0.413 137 V N 1.537 121.519 119.914 0.113 0.000 2.357 137 V HA 0.461 4.585 4.120 0.005 0.000 0.284 137 V C -0.984 175.162 176.094 0.087 0.000 1.018 137 V CA -0.385 61.997 62.300 0.136 0.000 0.841 137 V CB 1.015 32.966 31.823 0.213 0.000 0.991 137 V HN 0.643 nan 8.190 nan 0.000 0.437 138 L N 5.595 126.831 121.223 0.020 0.000 2.264 138 L HA 0.582 4.925 4.340 0.005 0.000 0.289 138 L C -0.064 176.889 176.870 0.138 0.000 1.044 138 L CA 0.200 54.946 54.840 -0.156 0.000 0.807 138 L CB 1.133 42.792 42.059 -0.666 0.000 1.192 138 L HN 0.636 nan 8.230 nan 0.000 0.425 139 K N 3.834 124.427 120.400 0.321 0.000 2.427 139 K HA 0.635 4.958 4.320 0.005 0.000 0.252 139 K C -1.294 175.453 176.600 0.244 0.000 0.931 139 K CA -0.516 55.960 56.287 0.315 0.000 0.793 139 K CB 1.543 34.138 32.500 0.157 0.000 1.211 139 K HN 0.492 nan 8.250 nan 0.000 0.426 140 I N 5.626 126.292 120.570 0.160 0.000 2.307 140 I HA 0.207 4.381 4.170 0.005 0.000 0.289 140 I C 0.087 176.224 176.117 0.034 0.000 1.021 140 I CA -0.988 60.200 61.300 -0.187 0.000 1.224 140 I CB 0.990 38.801 38.000 -0.314 0.000 1.376 140 I HN 0.541 nan 8.210 nan 0.000 0.470 141 I N 6.050 126.588 120.570 -0.054 0.000 2.710 141 I HA -0.064 4.110 4.170 0.005 0.000 0.286 141 I C 0.621 176.787 176.117 0.081 0.000 1.181 141 I CA 0.525 61.840 61.300 0.025 0.000 1.430 141 I CB -0.058 37.926 38.000 -0.026 0.000 1.367 141 I HN 0.617 nan 8.210 nan 0.000 0.577 142 N N 6.386 125.075 118.700 -0.019 0.000 2.501 142 N HA 0.023 4.766 4.740 0.005 0.000 0.245 142 N C 0.709 176.087 175.510 -0.220 0.000 0.974 142 N CA -0.386 52.471 53.050 -0.322 0.000 0.941 142 N CB 0.860 38.994 38.487 -0.589 0.000 1.122 142 N HN 0.521 nan 8.380 nan 0.000 0.507 143 Y N 4.037 124.209 120.300 -0.213 0.000 2.421 143 Y HA 0.067 4.620 4.550 0.005 0.000 0.292 143 Y C 1.538 177.349 175.900 -0.147 0.000 1.136 143 Y CA 0.926 58.934 58.100 -0.152 0.000 1.255 143 Y CB 0.003 38.385 38.460 -0.131 0.000 0.991 143 Y HN 0.403 nan 8.280 nan 0.000 0.552 144 R N -0.071 119.931 120.500 -0.830 0.000 2.161 144 R HA 0.031 4.374 4.340 0.005 0.000 0.213 144 R C -0.359 175.741 176.300 -0.333 0.000 1.055 144 R CA 1.096 56.816 56.100 -0.632 0.000 0.996 144 R CB 0.138 30.001 30.300 -0.728 0.000 0.901 144 R HN 0.274 nan 8.270 nan 0.000 0.456 145 D N -0.455 119.762 120.400 -0.304 0.000 2.333 145 D HA -0.021 4.622 4.640 0.005 0.000 0.225 145 D C -0.487 175.715 176.300 -0.163 0.000 1.345 145 D CA -0.311 53.571 54.000 -0.197 0.000 0.971 145 D CB 0.788 41.472 40.800 -0.193 0.000 1.451 145 D HN -0.133 nan 8.370 nan 0.000 0.561 146 D N 2.214 122.551 120.400 -0.105 0.000 2.311 146 D HA -0.150 4.494 4.640 0.005 0.000 0.212 146 D C 0.803 177.077 176.300 -0.044 0.000 0.972 146 D CA 0.827 54.787 54.000 -0.066 0.000 0.887 146 D CB 0.582 41.356 40.800 -0.043 0.000 0.915 146 D HN 0.601 nan 8.370 nan 0.000 0.497 147 E N -0.362 119.806 120.200 -0.053 0.000 2.427 147 E HA -0.070 4.284 4.350 0.005 0.000 0.196 147 E C 1.513 178.105 176.600 -0.014 0.000 1.028 147 E CA 0.368 56.751 56.400 -0.029 0.000 0.864 147 E CB 0.313 29.992 29.700 -0.035 0.000 0.813 147 E HN 0.081 nan 8.360 nan 0.000 0.514 148 K N 0.507 120.877 120.400 -0.051 0.000 2.404 148 K HA 0.156 4.479 4.320 0.005 0.000 0.194 148 K C 0.430 177.078 176.600 0.080 0.000 1.023 148 K CA 0.054 56.318 56.287 -0.039 0.000 1.094 148 K CB 0.615 33.001 32.500 -0.190 0.000 0.841 148 K HN -0.109 nan 8.250 nan 0.000 0.523 149 S N 1.500 117.255 115.700 0.092 0.000 2.560 149 S HA 0.093 4.566 4.470 0.005 0.000 0.284 149 S C -0.286 174.520 174.600 0.344 0.000 1.327 149 S CA -0.270 58.078 58.200 0.246 0.000 1.055 149 S CB 0.151 63.424 63.200 0.123 0.000 0.868 149 S HN 0.158 nan 8.310 nan 0.000 0.506 150 F N 3.369 123.470 119.950 0.252 0.000 2.436 150 F HA 0.578 5.108 4.527 0.006 0.000 0.340 150 F C 0.227 176.136 175.800 0.182 0.000 1.113 150 F CA -0.690 57.382 58.000 0.121 0.000 1.022 150 F CB 0.920 39.920 39.000 0.001 0.000 1.128 150 F HN 0.559 nan 8.300 nan 0.000 0.466 151 S N 6.210 121.531 115.700 -0.631 0.000 2.595 151 S HA 0.839 5.313 4.470 0.005 0.000 0.281 151 S C -1.117 173.044 174.600 -0.731 0.000 1.117 151 S CA -1.094 56.857 58.200 -0.415 0.000 0.873 151 S CB 2.518 65.662 63.200 -0.094 0.000 1.108 151 S HN 0.764 nan 8.310 nan 0.000 0.477 152 R N 0.250 120.493 120.500 -0.427 0.000 2.795 152 R HA 0.599 4.942 4.340 0.005 0.000 0.275 152 R C -0.737 175.539 176.300 -0.039 0.000 0.981 152 R CA -0.981 54.868 56.100 -0.418 0.000 0.917 152 R CB 2.160 31.928 30.300 -0.887 0.000 1.202 152 R HN 0.873 nan 8.270 nan 0.000 0.469 153 R N 2.436 122.968 120.500 0.053 0.000 2.668 153 R HA 0.687 5.030 4.340 0.005 0.000 0.279 153 R C -0.248 176.207 176.300 0.257 0.000 0.976 153 R CA -0.732 55.454 56.100 0.144 0.000 0.978 153 R CB 1.085 31.448 30.300 0.105 0.000 1.133 153 R HN 0.645 nan 8.270 nan 0.000 0.484 154 I N -2.381 118.331 120.570 0.238 0.000 2.969 154 I HA 0.633 4.807 4.170 0.005 0.000 0.307 154 I C -1.046 175.207 176.117 0.227 0.000 1.149 154 I CA -0.990 60.476 61.300 0.277 0.000 1.008 154 I CB 2.654 40.860 38.000 0.342 0.000 1.232 154 I HN 0.635 nan 8.210 nan 0.000 0.435 155 S N 1.610 117.435 115.700 0.210 0.000 2.614 155 S HA 0.681 5.154 4.470 0.005 0.000 0.275 155 S C -1.434 173.124 174.600 -0.070 0.000 1.161 155 S CA -0.295 57.972 58.200 0.112 0.000 0.969 155 S CB 0.751 64.054 63.200 0.173 0.000 1.059 155 S HN 0.993 nan 8.310 nan 0.000 0.482 156 H N 3.137 121.901 119.070 -0.510 0.000 3.094 156 H HA 0.442 5.001 4.556 0.005 0.000 0.346 156 H C -1.845 172.970 175.328 -0.854 0.000 1.238 156 H CA -0.717 54.789 56.048 -0.903 0.000 1.209 156 H CB 1.009 29.867 29.762 -1.506 0.000 1.911 156 H HN 0.549 nan 8.280 nan 0.000 0.540 157 L N 5.686 126.074 121.223 -1.393 0.000 2.288 157 L HA 0.362 4.705 4.340 0.005 0.000 0.283 157 L C -1.140 175.147 176.870 -0.971 0.000 1.072 157 L CA -0.145 54.220 54.840 -0.792 0.000 0.862 157 L CB -1.373 40.438 42.059 -0.413 0.000 1.245 157 L HN 0.519 nan 8.230 nan 0.000 0.432 158 F N 6.632 126.341 119.950 -0.403 0.000 2.443 158 F HA 0.427 4.957 4.527 0.005 0.000 0.353 158 F C 0.441 176.129 175.800 -0.188 0.000 1.101 158 F CA 0.013 57.970 58.000 -0.072 0.000 1.226 158 F CB 0.605 39.746 39.000 0.236 0.000 1.140 158 F HN 0.475 nan 8.300 nan 0.000 0.557 159 F N 0.148 119.773 119.950 -0.542 0.000 2.779 159 F HA 0.284 4.814 4.527 0.005 0.000 0.316 159 F C 0.931 176.315 175.800 -0.694 0.000 1.164 159 F CA -1.292 55.968 58.000 -1.235 0.000 0.924 159 F CB 0.418 38.989 39.000 -0.715 0.000 1.348 159 F HN 0.468 nan 8.300 nan 0.000 0.467 160 H N 0.485 119.096 119.070 -0.764 0.000 2.390 160 H HA -0.064 4.496 4.556 0.005 0.000 0.298 160 H C 0.657 175.754 175.328 -0.384 0.000 1.106 160 H CA 2.422 58.346 56.048 -0.207 0.000 1.297 160 H CB -0.346 29.435 29.762 0.032 0.000 1.375 160 H HN 0.749 nan 8.280 nan 0.000 0.509 161 K N 0.390 119.914 120.400 -1.461 0.000 2.418 161 K HA 0.052 4.375 4.320 0.005 0.000 0.195 161 K C 0.196 176.293 176.600 -0.839 0.000 1.035 161 K CA 0.552 56.180 56.287 -1.099 0.000 1.003 161 K CB 0.480 32.384 32.500 -0.993 0.000 0.793 161 K HN 0.459 nan 8.250 nan 0.000 0.494 162 E N 1.137 120.721 120.200 -1.026 0.000 3.666 162 E HA 0.014 4.367 4.350 0.005 0.000 0.230 162 E C -0.579 175.971 176.600 -0.082 0.000 1.235 162 E CA -0.160 56.014 56.400 -0.377 0.000 1.096 162 E CB 0.541 30.133 29.700 -0.180 0.000 1.287 162 E HN 0.220 nan 8.360 nan 0.000 0.406 163 N N 0.721 119.435 118.700 0.023 0.000 2.461 163 N HA -0.079 4.664 4.740 0.005 0.000 0.188 163 N C -0.262 175.535 175.510 0.478 0.000 1.134 163 N CA 0.338 53.586 53.050 0.330 0.000 0.878 163 N CB 0.189 38.863 38.487 0.313 0.000 0.972 163 N HN 0.246 nan 8.380 nan 0.000 0.456 164 D N -2.652 117.960 120.400 0.352 0.000 2.596 164 D HA 0.385 5.028 4.640 0.005 0.000 0.234 164 D C -1.499 175.036 176.300 0.391 0.000 1.181 164 D CA -0.802 53.466 54.000 0.448 0.000 0.856 164 D CB 0.886 41.837 40.800 0.252 0.000 1.498 164 D HN 0.156 nan 8.370 nan 0.000 0.446 165 W N 1.050 122.448 121.300 0.164 0.000 3.372 165 W HA 0.514 5.177 4.660 0.005 0.000 0.315 165 W C -0.798 175.771 176.519 0.084 0.000 1.223 165 W CA -0.336 56.954 57.345 -0.092 0.000 1.202 165 W CB 2.062 31.171 29.460 -0.585 0.000 1.367 165 W HN 0.936 nan 8.180 nan 0.000 0.531 166 G N 1.808 110.378 108.800 -0.382 0.000 2.399 166 G HA2 0.383 4.347 3.960 0.005 0.000 0.256 166 G HA3 0.383 4.347 3.960 0.005 0.000 0.256 166 G C -2.449 171.741 174.900 -1.183 0.000 1.236 166 G CA -0.831 43.840 45.100 -0.716 0.000 0.914 166 G HN 0.224 nan 8.290 nan 0.000 0.482 167 F N 1.309 120.797 119.950 -0.770 0.000 2.477 167 F HA 0.490 5.020 4.527 0.005 0.000 0.335 167 F C 1.481 177.042 175.800 -0.398 0.000 1.130 167 F CA -0.114 57.639 58.000 -0.411 0.000 0.948 167 F CB 2.281 41.230 39.000 -0.085 0.000 1.154 167 F HN 0.490 nan 8.300 nan 0.000 0.439 168 S N 0.892 116.640 115.700 0.080 0.000 2.423 168 S HA -0.119 4.354 4.470 0.005 0.000 0.231 168 S C 0.448 175.189 174.600 0.235 0.000 1.014 168 S CA 0.884 59.264 58.200 0.300 0.000 0.965 168 S CB -0.489 62.896 63.200 0.307 0.000 0.785 168 S HN 0.664 nan 8.310 nan 0.000 0.495 169 N N 0.493 119.326 118.700 0.221 0.000 2.886 169 N HA 0.424 5.168 4.740 0.005 0.000 0.285 169 N C -0.318 175.322 175.510 0.216 0.000 1.706 169 N CA -0.389 52.779 53.050 0.197 0.000 0.904 169 N CB 0.491 39.055 38.487 0.129 0.000 1.224 169 N HN 0.241 nan 8.380 nan 0.000 0.488 170 F N 0.856 120.891 119.950 0.142 0.000 2.163 170 F HA 0.240 4.770 4.527 0.005 0.000 0.297 170 F C 0.387 176.279 175.800 0.153 0.000 1.094 170 F CA 1.202 59.271 58.000 0.115 0.000 1.290 170 F CB 0.318 39.457 39.000 0.233 0.000 1.017 170 F HN 0.122 nan 8.300 nan 0.000 0.483 171 M N -0.851 118.946 119.600 0.329 0.000 2.578 171 M HA 0.420 4.904 4.480 0.005 0.000 0.276 171 M C -0.898 175.449 176.300 0.078 0.000 1.245 171 M CA -0.872 54.485 55.300 0.094 0.000 0.871 171 M CB 2.097 34.764 32.600 0.112 0.000 1.722 171 M HN -0.142 nan 8.290 nan 0.000 0.473 172 A N 1.689 124.494 122.820 -0.025 0.000 2.488 172 A HA 0.057 4.380 4.320 0.005 0.000 0.249 172 A C 0.590 178.230 177.584 0.094 0.000 1.083 172 A CA -0.162 51.898 52.037 0.039 0.000 0.768 172 A CB 0.035 19.027 19.000 -0.013 0.000 1.017 172 A HN 1.087 nan 8.150 nan 0.000 0.496 173 W N 2.796 124.093 121.300 -0.005 0.000 2.358 173 W HA -0.227 4.436 4.660 0.006 0.000 0.303 173 W C 2.050 178.595 176.519 0.042 0.000 1.208 173 W CA 2.467 59.834 57.345 0.037 0.000 1.274 173 W CB -0.380 29.071 29.460 -0.016 0.000 1.138 173 W HN 0.886 nan 8.180 nan 0.000 0.515 174 S N -0.262 115.563 115.700 0.208 0.000 2.399 174 S HA -0.276 4.198 4.470 0.005 0.000 0.231 174 S C 1.710 176.315 174.600 0.008 0.000 1.022 174 S CA 1.586 59.856 58.200 0.117 0.000 0.983 174 S CB -0.610 62.657 63.200 0.112 0.000 0.803 174 S HN 0.530 nan 8.310 nan 0.000 0.480 175 E N 0.892 121.070 120.200 -0.037 0.000 2.033 175 E HA -0.075 4.278 4.350 0.005 0.000 0.189 175 E C 1.947 178.473 176.600 -0.123 0.000 0.979 175 E CA 1.203 57.557 56.400 -0.076 0.000 0.802 175 E CB -0.129 29.489 29.700 -0.135 0.000 0.763 175 E HN 0.437 nan 8.360 nan 0.000 0.449 176 V N 1.273 121.032 119.914 -0.258 0.000 2.407 176 V HA -0.226 3.897 4.120 0.005 0.000 0.248 176 V C 2.499 178.430 176.094 -0.272 0.000 1.055 176 V CA 2.157 64.234 62.300 -0.371 0.000 1.049 176 V CB -0.900 30.629 31.823 -0.490 0.000 0.662 176 V HN 0.523 nan 8.190 nan 0.000 0.455 177 T N -2.955 111.438 114.554 -0.269 0.000 3.144 177 T HA 0.028 4.381 4.350 0.005 0.000 0.249 177 T C 0.625 175.300 174.700 -0.042 0.000 1.089 177 T CA -0.057 61.942 62.100 -0.168 0.000 0.989 177 T CB -0.308 68.455 68.868 -0.175 0.000 0.992 177 T HN 0.372 nan 8.240 nan 0.000 0.540 178 D N 3.660 124.050 120.400 -0.017 0.000 2.344 178 D HA 0.120 4.764 4.640 0.005 0.000 0.253 178 D C -1.065 175.251 176.300 0.026 0.000 1.255 178 D CA -2.185 51.826 54.000 0.018 0.000 0.894 178 D CB 1.683 42.499 40.800 0.026 0.000 1.067 178 D HN 0.122 nan 8.370 nan 0.000 0.492 179 P HA -0.140 nan 4.420 nan 0.000 0.224 179 P C 0.442 177.752 177.300 0.017 0.000 1.142 179 P CA 0.864 63.981 63.100 0.029 0.000 0.778 179 P CB 0.546 32.263 31.700 0.028 0.000 0.764 180 E N -0.536 119.664 120.200 -0.000 0.000 2.474 180 E HA 0.043 4.396 4.350 0.005 0.000 0.195 180 E C 1.561 178.121 176.600 -0.066 0.000 1.039 180 E CA 0.229 56.611 56.400 -0.029 0.000 0.881 180 E CB 0.095 29.782 29.700 -0.021 0.000 0.970 180 E HN 0.311 nan 8.360 nan 0.000 0.486 181 K N -0.274 120.096 120.400 -0.051 0.000 2.314 181 K HA 0.094 4.417 4.320 0.005 0.000 0.198 181 K C 1.314 177.700 176.600 -0.355 0.000 1.045 181 K CA 0.817 57.046 56.287 -0.096 0.000 0.988 181 K CB 0.563 33.138 32.500 0.124 0.000 0.783 181 K HN 0.231 nan 8.250 nan 0.000 0.484 182 G N 0.761 109.369 108.800 -0.320 0.000 2.159 182 G HA2 -0.246 3.717 3.960 0.005 0.000 0.227 182 G HA3 -0.246 3.717 3.960 0.005 0.000 0.227 182 G C 0.707 175.315 174.900 -0.486 0.000 0.986 182 G CA 0.039 44.792 45.100 -0.580 0.000 0.651 182 G HN 0.272 nan 8.290 nan 0.000 0.523 183 F N -0.085 119.813 119.950 -0.088 0.000 2.619 183 F HA 0.524 5.054 4.527 0.005 0.000 0.293 183 F C 1.418 177.144 175.800 -0.124 0.000 1.119 183 F CA 0.299 58.226 58.000 -0.122 0.000 1.445 183 F CB 0.520 39.382 39.000 -0.229 0.000 1.119 183 F HN 0.246 nan 8.300 nan 0.000 0.573 184 I N 0.111 120.740 120.570 0.098 0.000 2.474 184 I HA 0.341 4.514 4.170 0.005 0.000 0.294 184 I C -1.546 174.570 176.117 -0.002 0.000 1.005 184 I CA -0.603 60.675 61.300 -0.036 0.000 1.113 184 I CB 1.665 39.604 38.000 -0.103 0.000 1.289 184 I HN -0.153 nan 8.210 nan 0.000 0.436 185 D N 5.511 125.814 120.400 -0.161 0.000 2.890 185 D HA 0.219 4.862 4.640 0.005 0.000 0.233 185 D C -0.504 175.685 176.300 -0.184 0.000 1.306 185 D CA -0.000 53.841 54.000 -0.264 0.000 0.929 185 D CB 1.187 41.549 40.800 -0.729 0.000 1.512 185 D HN 0.562 nan 8.370 nan 0.000 0.568 186 D N 3.518 123.850 120.400 -0.113 0.000 2.772 186 D HA -0.231 4.413 4.640 0.005 0.000 0.233 186 D C -0.209 176.066 176.300 -0.041 0.000 1.143 186 D CA 1.551 55.508 54.000 -0.071 0.000 0.700 186 D CB -0.895 39.852 40.800 -0.090 0.000 1.076 186 D HN 0.678 nan 8.370 nan 0.000 0.430 187 D N -1.128 119.259 120.400 -0.022 0.000 2.870 187 D HA -0.227 4.416 4.640 0.005 0.000 0.228 187 D C -0.732 175.588 176.300 0.033 0.000 1.147 187 D CA 1.286 55.305 54.000 0.031 0.000 0.757 187 D CB -0.640 40.198 40.800 0.063 0.000 1.091 187 D HN 0.653 nan 8.370 nan 0.000 0.429 188 K N -0.529 119.838 120.400 -0.054 0.000 2.324 188 K HA 0.678 5.001 4.320 0.005 0.000 0.253 188 K C -0.608 175.880 176.600 -0.187 0.000 0.932 188 K CA -0.931 55.307 56.287 -0.082 0.000 0.799 188 K CB 2.830 35.266 32.500 -0.107 0.000 1.154 188 K HN -0.137 nan 8.250 nan 0.000 0.425 189 V N 2.052 121.827 119.914 -0.231 0.000 2.531 189 V HA 0.293 4.416 4.120 0.005 0.000 0.301 189 V C -0.536 175.385 176.094 -0.288 0.000 1.034 189 V CA -0.788 61.261 62.300 -0.419 0.000 0.865 189 V CB 2.106 33.351 31.823 -0.963 0.000 0.995 189 V HN 0.778 nan 8.190 nan 0.000 0.424 190 T N 5.609 119.970 114.554 -0.322 0.000 2.767 190 T HA 0.646 5.000 4.350 0.005 0.000 0.284 190 T C -0.598 173.882 174.700 -0.367 0.000 0.973 190 T CA 0.041 62.021 62.100 -0.200 0.000 0.996 190 T CB 0.347 69.151 68.868 -0.107 0.000 0.927 190 T HN 0.301 nan 8.240 nan 0.000 0.456 191 F N 1.814 121.644 119.950 -0.199 0.000 2.458 191 F HA 0.561 5.092 4.527 0.005 0.000 0.330 191 F C 0.707 176.449 175.800 -0.097 0.000 1.082 191 F CA -0.933 56.904 58.000 -0.272 0.000 0.995 191 F CB 1.549 40.221 39.000 -0.547 0.000 1.170 191 F HN 0.469 nan 8.300 nan 0.000 0.478 192 E N 1.609 121.902 120.200 0.156 0.000 2.314 192 E HA 0.692 5.045 4.350 0.005 0.000 0.272 192 E C -2.085 174.564 176.600 0.082 0.000 0.884 192 E CA -0.699 55.735 56.400 0.056 0.000 0.753 192 E CB 2.476 32.201 29.700 0.043 0.000 1.213 192 E HN 0.437 nan 8.360 nan 0.000 0.432 193 V N 4.315 124.108 119.914 -0.202 0.000 2.638 193 V HA 0.422 4.546 4.120 0.005 0.000 0.306 193 V C -1.219 174.887 176.094 0.020 0.000 1.052 193 V CA -0.771 61.444 62.300 -0.142 0.000 0.885 193 V CB 1.565 33.196 31.823 -0.321 0.000 0.999 193 V HN 0.633 nan 8.190 nan 0.000 0.424 194 F N 6.398 126.327 119.950 -0.035 0.000 2.375 194 F HA 0.756 5.285 4.527 0.003 0.000 0.361 194 F C -0.635 175.157 175.800 -0.012 0.000 1.117 194 F CA -0.990 57.009 58.000 -0.001 0.000 1.037 194 F CB 1.541 40.543 39.000 0.005 0.000 1.192 194 F HN 0.312 nan 8.300 nan 0.000 0.452 195 V N 7.003 126.663 119.914 -0.422 0.000 2.555 195 V HA 0.537 4.660 4.120 0.005 0.000 0.302 195 V C -1.239 174.429 176.094 -0.709 0.000 1.038 195 V CA -0.266 61.703 62.300 -0.552 0.000 0.887 195 V CB 1.937 33.423 31.823 -0.561 0.000 0.991 195 V HN 0.781 nan 8.190 nan 0.000 0.434 196 Q N 5.595 125.045 119.800 -0.585 0.000 2.339 196 Q HA 0.747 5.090 4.340 0.005 0.000 0.268 196 Q C -0.657 175.197 176.000 -0.243 0.000 1.027 196 Q CA -0.431 55.128 55.803 -0.406 0.000 0.759 196 Q CB 2.080 30.617 28.738 -0.335 0.000 1.244 196 Q HN 0.931 nan 8.270 nan 0.000 0.464 197 A N 2.776 125.467 122.820 -0.215 0.000 2.355 197 A HA 0.599 4.922 4.320 0.005 0.000 0.324 197 A C -0.694 176.918 177.584 0.046 0.000 1.117 197 A CA -0.726 51.276 52.037 -0.058 0.000 0.785 197 A CB 1.004 19.955 19.000 -0.082 0.000 1.254 197 A HN 0.581 nan 8.150 nan 0.000 0.453 198 D N 0.794 121.269 120.400 0.124 0.000 2.433 198 D HA 0.477 5.120 4.640 0.005 0.000 0.255 198 D C 0.695 177.052 176.300 0.095 0.000 1.226 198 D CA 0.353 54.411 54.000 0.097 0.000 1.015 198 D CB 0.782 41.646 40.800 0.106 0.000 1.091 198 D HN 0.716 nan 8.370 nan 0.000 0.527 199 A N 0.771 123.613 122.820 0.036 0.000 2.511 199 A HA 0.385 4.708 4.320 0.005 0.000 0.242 199 A C -2.107 175.441 177.584 -0.059 0.000 1.069 199 A CA -0.625 51.411 52.037 -0.002 0.000 0.763 199 A CB -0.457 18.500 19.000 -0.071 0.000 1.001 199 A HN 0.277 nan 8.150 nan 0.000 0.498 200 P HA 0.459 nan 4.420 nan 0.000 0.276 200 P C -0.710 176.467 177.300 -0.204 0.000 1.252 200 P CA -0.044 63.060 63.100 0.008 0.000 0.802 200 P CB 0.543 32.306 31.700 0.106 0.000 1.035 201 H N -1.290 117.786 119.070 0.009 0.000 2.679 201 H HA 0.513 5.072 4.556 0.005 0.000 0.367 201 H C 0.869 176.066 175.328 -0.218 0.000 1.162 201 H CA 0.018 56.000 56.048 -0.111 0.000 1.181 201 H CB 1.493 31.210 29.762 -0.075 0.000 1.693 201 H HN 0.665 nan 8.280 nan 0.000 0.538 202 G N 0.790 109.330 108.800 -0.434 0.000 2.203 202 G HA2 -0.281 3.683 3.960 0.005 0.000 0.263 202 G HA3 -0.281 3.683 3.960 0.005 0.000 0.263 202 G C 0.257 174.720 174.900 -0.728 0.000 1.012 202 G CA 0.965 45.528 45.100 -0.894 0.000 0.749 202 G HN 0.387 nan 8.290 nan 0.000 0.512 203 V N -0.570 118.951 119.914 -0.655 0.000 3.430 203 V HA 0.684 4.807 4.120 0.005 0.000 0.211 203 V C 1.654 177.547 176.094 -0.335 0.000 1.173 203 V CA 1.175 63.301 62.300 -0.289 0.000 1.310 203 V CB -0.224 31.550 31.823 -0.081 0.000 1.361 203 V HN 1.135 nan 8.190 nan 0.000 0.512 204 A N 0.425 123.123 122.820 -0.204 0.000 2.366 204 A HA 0.512 4.835 4.320 0.005 0.000 0.322 204 A C -0.765 176.778 177.584 -0.068 0.000 1.397 204 A CA -0.466 51.568 52.037 -0.004 0.000 0.984 204 A CB -0.587 18.502 19.000 0.149 0.000 1.149 204 A HN 0.418 nan 8.150 nan 0.000 0.540 205 W N 0.000 121.345 121.300 0.074 0.000 2.388 205 W HA 0.000 4.664 4.660 0.007 0.000 0.303 205 W CA 0.000 57.380 57.345 0.057 0.000 1.226 205 W CB 0.000 29.493 29.460 0.055 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535