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 1jhe_1_A DATA FIRST_RESID 75 DATA SEQUENCE GLPLVGRVAA GEPLPAQWHI EGHYQVDPSL FKPNADFLLR VSGMSMKDIG DATA SEQUENCE IMDGDLLAVH KTQDVRNGQV VVARIDDAVT VARLKKQGNK VELLPENSEF DATA SEQUENCE KPIVVDLRQQ SFTIEGLAVG VIRN 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 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 75 G C 0.000 175.062 174.900 0.269 0.000 0.946 75 G CA 0.000 45.210 45.100 0.183 0.000 0.502 76 L N 2.574 123.919 121.223 0.203 0.000 2.534 76 L HA 0.246 4.585 4.340 -0.001 0.000 0.271 76 L C -1.598 175.312 176.870 0.067 0.000 1.178 76 L CA -1.073 53.851 54.840 0.140 0.000 0.907 76 L CB 1.028 43.150 42.059 0.104 0.000 1.164 76 L HN 0.278 nan 8.230 nan 0.000 0.482 77 P HA 0.117 nan 4.420 nan 0.000 0.285 77 P C -0.977 176.234 177.300 -0.149 0.000 1.259 77 P CA -0.680 62.212 63.100 -0.347 0.000 0.794 77 P CB 1.839 33.337 31.700 -0.336 0.000 0.940 78 L N 6.001 127.149 121.223 -0.126 0.000 2.257 78 L HA 0.222 4.561 4.340 -0.001 0.000 0.290 78 L C 0.653 177.441 176.870 -0.135 0.000 1.044 78 L CA -0.196 54.606 54.840 -0.064 0.000 0.810 78 L CB 0.815 42.934 42.059 0.100 0.000 1.193 78 L HN 0.257 nan 8.230 nan 0.000 0.425 79 V N 2.857 122.638 119.914 -0.222 0.000 3.319 79 V HA 0.873 4.992 4.120 -0.001 0.000 0.317 79 V C 0.591 176.516 176.094 -0.282 0.000 1.411 79 V CA 0.493 62.612 62.300 -0.301 0.000 1.112 79 V CB -0.679 30.824 31.823 -0.533 0.000 1.031 79 V HN 1.163 nan 8.190 nan 0.000 0.448 80 G N 0.541 109.231 108.800 -0.183 0.000 2.315 80 G HA2 0.103 4.062 3.960 -0.001 0.000 0.296 80 G HA3 0.103 4.062 3.960 -0.001 0.000 0.296 80 G C -0.902 174.007 174.900 0.014 0.000 1.289 80 G CA -0.812 44.281 45.100 -0.012 0.000 0.996 80 G HN 0.425 nan 8.290 nan 0.000 0.487 81 R N -1.314 119.286 120.500 0.167 0.000 2.543 81 R HA 0.734 5.074 4.340 -0.001 0.000 0.268 81 R C -0.695 175.757 176.300 0.253 0.000 1.067 81 R CA -0.548 55.644 56.100 0.153 0.000 1.142 81 R CB 1.837 32.215 30.300 0.130 0.000 1.110 81 R HN 0.870 nan 8.270 nan 0.000 0.549 82 V N 0.264 120.271 119.914 0.155 0.000 2.932 82 V HA 0.580 4.699 4.120 -0.001 0.000 0.307 82 V C -1.336 174.806 176.094 0.080 0.000 1.147 82 V CA -0.596 61.802 62.300 0.163 0.000 0.951 82 V CB 2.015 33.924 31.823 0.144 0.000 1.031 82 V HN 0.921 nan 8.190 nan 0.000 0.426 83 A N 5.066 127.924 122.820 0.064 0.000 2.289 83 A HA 0.828 5.147 4.320 -0.001 0.000 0.298 83 A C 0.397 177.972 177.584 -0.016 0.000 1.208 83 A CA 0.100 52.153 52.037 0.027 0.000 0.845 83 A CB 1.098 20.118 19.000 0.033 0.000 1.125 83 A HN 1.933 nan 8.150 nan 0.000 0.517 84 A N 2.889 125.679 122.820 -0.050 0.000 3.094 84 A HA 0.639 4.959 4.320 -0.001 0.000 0.288 84 A C 0.829 178.277 177.584 -0.227 0.000 1.519 84 A CA 0.486 52.444 52.037 -0.132 0.000 1.227 84 A CB -0.963 17.963 19.000 -0.123 0.000 1.175 84 A HN 2.245 nan 8.150 nan 0.000 0.568 85 G N -0.117 108.579 108.800 -0.172 0.000 2.513 85 G HA2 0.219 4.178 3.960 -0.001 0.000 0.182 85 G HA3 0.219 4.178 3.960 -0.001 0.000 0.182 85 G C -0.700 174.216 174.900 0.026 0.000 1.190 85 G CA -0.269 44.760 45.100 -0.119 0.000 0.987 85 G HN 0.504 nan 8.290 nan 0.000 0.479 86 E N 1.875 122.142 120.200 0.113 0.000 2.415 86 E HA 0.337 4.686 4.350 -0.001 0.000 0.260 86 E C -2.074 174.557 176.600 0.052 0.000 1.016 86 E CA -1.174 55.277 56.400 0.086 0.000 0.924 86 E CB 0.447 30.203 29.700 0.093 0.000 0.961 86 E HN 0.052 nan 8.360 nan 0.000 0.459 87 P HA -0.086 nan 4.420 nan 0.000 0.258 87 P C -1.103 176.208 177.300 0.019 0.000 1.172 87 P CA 0.420 63.533 63.100 0.023 0.000 0.762 87 P CB 0.106 31.815 31.700 0.016 0.000 0.764 88 L N 3.995 125.230 121.223 0.021 0.000 2.334 88 L HA 0.824 5.164 4.340 -0.001 0.000 0.272 88 L C -2.522 174.347 176.870 -0.003 0.000 1.020 88 L CA -2.869 51.982 54.840 0.019 0.000 0.812 88 L CB 0.312 42.393 42.059 0.037 0.000 1.264 88 L HN 0.148 nan 8.230 nan 0.000 0.439 89 P HA 0.324 nan 4.420 nan 0.000 0.271 89 P C -1.018 176.268 177.300 -0.023 0.000 1.220 89 P CA -0.008 63.072 63.100 -0.034 0.000 0.768 89 P CB 1.267 32.954 31.700 -0.022 0.000 0.848 90 A N 3.197 125.972 122.820 -0.075 0.000 2.541 90 A HA 0.235 4.554 4.320 -0.001 0.000 0.285 90 A C -0.504 177.002 177.584 -0.129 0.000 1.058 90 A CA -0.593 51.426 52.037 -0.031 0.000 0.886 90 A CB 1.017 20.068 19.000 0.085 0.000 1.411 90 A HN 0.384 nan 8.150 nan 0.000 0.403 91 Q N 2.390 122.181 119.800 -0.015 0.000 2.389 91 Q HA 0.123 4.462 4.340 -0.001 0.000 0.244 91 Q C -0.702 175.404 176.000 0.176 0.000 1.056 91 Q CA 0.031 55.833 55.803 -0.002 0.000 0.908 91 Q CB 0.417 29.162 28.738 0.013 0.000 1.273 91 Q HN 0.678 nan 8.270 nan 0.000 0.471 92 W N 2.654 123.952 121.300 -0.003 0.000 2.223 92 W HA 0.093 4.752 4.660 -0.001 0.000 0.334 92 W C 0.915 177.461 176.519 0.045 0.000 1.334 92 W CA 0.368 57.707 57.345 -0.009 0.000 1.246 92 W CB 0.096 29.503 29.460 -0.088 0.000 1.184 92 W HN 0.446 nan 8.180 nan 0.000 0.563 93 H N 2.986 122.141 119.070 0.142 0.000 3.085 93 H HA 0.156 4.712 4.556 -0.001 0.000 0.356 93 H C -0.629 174.694 175.328 -0.008 0.000 1.178 93 H CA -0.759 55.320 56.048 0.051 0.000 1.214 93 H CB 1.534 31.328 29.762 0.053 0.000 1.881 93 H HN 0.073 nan 8.280 nan 0.000 0.538 94 I N 4.288 124.572 120.570 -0.476 0.000 2.680 94 I HA -0.081 4.089 4.170 -0.001 0.000 0.286 94 I C 1.119 177.195 176.117 -0.068 0.000 1.144 94 I CA 0.840 61.977 61.300 -0.272 0.000 1.370 94 I CB -0.143 37.705 38.000 -0.254 0.000 1.420 94 I HN 0.694 nan 8.210 nan 0.000 0.540 95 E N 3.724 123.923 120.200 -0.001 0.000 2.415 95 E HA 0.282 4.631 4.350 -0.001 0.000 0.197 95 E C 0.915 177.541 176.600 0.044 0.000 1.007 95 E CA 0.067 56.512 56.400 0.075 0.000 0.890 95 E CB 0.691 30.442 29.700 0.085 0.000 0.891 95 E HN 0.862 nan 8.360 nan 0.000 0.496 96 G N -0.575 108.213 108.800 -0.021 0.000 2.441 96 G HA2 0.313 4.272 3.960 -0.001 0.000 0.294 96 G HA3 0.313 4.272 3.960 -0.001 0.000 0.294 96 G C -1.959 172.845 174.900 -0.161 0.000 1.393 96 G CA -0.937 44.155 45.100 -0.014 0.000 0.796 96 G HN 0.045 nan 8.290 nan 0.000 0.494 97 H N -1.127 117.886 119.070 -0.096 0.000 2.667 97 H HA 0.579 5.134 4.556 -0.001 0.000 0.353 97 H C -1.455 173.775 175.328 -0.164 0.000 1.072 97 H CA -0.313 55.721 56.048 -0.023 0.000 1.214 97 H CB 1.807 31.557 29.762 -0.021 0.000 1.600 97 H HN 0.477 nan 8.280 nan 0.000 0.527 98 Y N 1.461 121.812 120.300 0.085 0.000 2.335 98 Y HA 0.215 4.764 4.550 -0.001 0.000 0.338 98 Y C -0.041 175.905 175.900 0.076 0.000 0.977 98 Y CA -1.088 57.050 58.100 0.063 0.000 1.114 98 Y CB 1.523 40.001 38.460 0.031 0.000 1.182 98 Y HN 0.437 nan 8.280 nan 0.000 0.463 99 Q N 3.608 123.502 119.800 0.158 0.000 2.513 99 Q HA 0.250 4.589 4.340 -0.001 0.000 0.227 99 Q C -1.086 174.992 176.000 0.130 0.000 1.257 99 Q CA -0.049 55.825 55.803 0.118 0.000 0.915 99 Q CB 0.269 29.047 28.738 0.066 0.000 1.507 99 Q HN 0.444 nan 8.270 nan 0.000 0.543 100 V N 2.491 122.494 119.914 0.149 0.000 2.532 100 V HA 0.063 4.182 4.120 -0.001 0.000 0.294 100 V C -0.290 175.889 176.094 0.142 0.000 1.036 100 V CA -1.304 61.082 62.300 0.144 0.000 0.876 100 V CB 2.116 34.056 31.823 0.193 0.000 1.012 100 V HN 0.513 nan 8.190 nan 0.000 0.432 101 D N 7.105 127.559 120.400 0.089 0.000 2.658 101 D HA 0.011 4.650 4.640 -0.001 0.000 0.230 101 D C -1.527 174.854 176.300 0.136 0.000 1.118 101 D CA -0.729 53.317 54.000 0.077 0.000 0.848 101 D CB 1.664 42.477 40.800 0.021 0.000 1.160 101 D HN 0.245 nan 8.370 nan 0.000 0.497 102 P HA -0.064 nan 4.420 nan 0.000 0.226 102 P C 1.156 178.586 177.300 0.217 0.000 1.153 102 P CA 0.533 63.764 63.100 0.218 0.000 0.777 102 P CB 0.208 31.994 31.700 0.143 0.000 0.794 103 S N -0.839 114.923 115.700 0.103 0.000 2.507 103 S HA -0.024 4.445 4.470 -0.001 0.000 0.235 103 S C 1.626 176.209 174.600 -0.028 0.000 0.988 103 S CA 0.458 58.686 58.200 0.046 0.000 0.944 103 S CB -1.013 62.197 63.200 0.017 0.000 0.762 103 S HN 0.037 nan 8.310 nan 0.000 0.526 104 L N 0.227 121.373 121.223 -0.129 0.000 2.362 104 L HA 0.095 4.434 4.340 -0.001 0.000 0.219 104 L C -0.100 176.419 176.870 -0.585 0.000 1.134 104 L CA 0.503 55.087 54.840 -0.427 0.000 0.807 104 L CB -0.253 41.387 42.059 -0.699 0.000 0.927 104 L HN 0.310 nan 8.230 nan 0.000 0.447 105 F N -1.205 118.727 119.950 -0.030 0.000 2.556 105 F HA 0.472 4.999 4.527 -0.001 0.000 0.327 105 F C 0.302 176.072 175.800 -0.051 0.000 1.059 105 F CA -0.954 57.021 58.000 -0.042 0.000 0.953 105 F CB 1.154 40.124 39.000 -0.050 0.000 1.227 105 F HN -0.358 nan 8.300 nan 0.000 0.478 106 K N 2.225 122.697 120.400 0.120 0.000 2.535 106 K HA 0.469 4.789 4.320 -0.001 0.000 0.253 106 K C -2.727 173.848 176.600 -0.041 0.000 0.953 106 K CA -1.703 54.592 56.287 0.014 0.000 0.863 106 K CB 1.732 34.225 32.500 -0.012 0.000 1.111 106 K HN 0.331 nan 8.250 nan 0.000 0.431 107 P HA 0.097 nan 4.420 nan 0.000 0.275 107 P C -0.651 176.619 177.300 -0.050 0.000 1.266 107 P CA -0.496 62.464 63.100 -0.234 0.000 0.793 107 P CB 0.470 31.708 31.700 -0.770 0.000 1.074 108 N N -0.541 118.179 118.700 0.033 0.000 2.353 108 N HA 0.183 4.922 4.740 -0.001 0.000 0.248 108 N C -0.194 175.417 175.510 0.168 0.000 1.240 108 N CA -0.222 52.916 53.050 0.147 0.000 0.862 108 N CB 0.255 38.827 38.487 0.142 0.000 1.086 108 N HN 0.436 nan 8.380 nan 0.000 0.453 109 A N 1.484 124.363 122.820 0.098 0.000 2.331 109 A HA 0.132 4.451 4.320 -0.001 0.000 0.283 109 A C 0.356 177.921 177.584 -0.031 0.000 1.142 109 A CA -0.440 51.529 52.037 -0.113 0.000 0.812 109 A CB 0.532 19.273 19.000 -0.432 0.000 1.074 109 A HN 0.722 nan 8.150 nan 0.000 0.497 110 D N 0.374 120.734 120.400 -0.067 0.000 2.423 110 D HA 0.241 4.881 4.640 -0.001 0.000 0.212 110 D C -0.324 176.086 176.300 0.185 0.000 1.060 110 D CA 1.173 55.222 54.000 0.081 0.000 0.872 110 D CB 0.330 41.223 40.800 0.155 0.000 1.012 110 D HN 0.588 nan 8.370 nan 0.000 0.503 111 F N -0.809 119.033 119.950 -0.180 0.000 2.807 111 F HA 0.473 4.999 4.527 -0.001 0.000 0.316 111 F C -2.182 173.445 175.800 -0.288 0.000 1.162 111 F CA -1.390 56.472 58.000 -0.229 0.000 0.910 111 F CB 0.689 39.527 39.000 -0.270 0.000 1.314 111 F HN -0.399 nan 8.300 nan 0.000 0.454 112 L N 2.030 123.192 121.223 -0.102 0.000 2.319 112 L HA 0.803 5.142 4.340 -0.001 0.000 0.267 112 L C -0.978 175.780 176.870 -0.187 0.000 1.011 112 L CA -0.999 53.688 54.840 -0.255 0.000 0.818 112 L CB 2.062 43.946 42.059 -0.292 0.000 1.316 112 L HN 0.642 nan 8.230 nan 0.000 0.432 113 L N 1.078 122.162 121.223 -0.233 0.000 2.388 113 L HA 0.574 4.914 4.340 -0.001 0.000 0.264 113 L C -0.657 176.134 176.870 -0.132 0.000 0.998 113 L CA -0.788 53.945 54.840 -0.178 0.000 0.817 113 L CB 2.515 44.483 42.059 -0.153 0.000 1.338 113 L HN 0.480 nan 8.230 nan 0.000 0.414 114 R N 1.465 121.921 120.500 -0.074 0.000 2.221 114 R HA 0.488 4.828 4.340 -0.001 0.000 0.327 114 R C -1.227 175.059 176.300 -0.022 0.000 1.033 114 R CA -0.304 55.767 56.100 -0.048 0.000 0.887 114 R CB 1.049 31.342 30.300 -0.011 0.000 1.057 114 R HN 0.355 nan 8.270 nan 0.000 0.455 115 V N 3.830 123.723 119.914 -0.034 0.000 2.583 115 V HA 0.304 4.423 4.120 -0.001 0.000 0.287 115 V C 0.013 176.105 176.094 -0.002 0.000 1.051 115 V CA -0.085 62.202 62.300 -0.021 0.000 1.010 115 V CB 1.432 33.232 31.823 -0.038 0.000 0.988 115 V HN 0.834 nan 8.190 nan 0.000 0.478 116 S N 3.145 118.850 115.700 0.008 0.000 2.756 116 S HA 0.779 5.249 4.470 -0.001 0.000 0.303 116 S C -0.267 174.345 174.600 0.021 0.000 1.135 116 S CA 0.391 58.604 58.200 0.022 0.000 1.066 116 S CB 0.518 63.740 63.200 0.037 0.000 1.008 116 S HN 1.838 nan 8.310 nan 0.000 0.482 117 G N 4.029 112.847 108.800 0.030 0.000 2.440 117 G HA2 0.025 3.985 3.960 -0.001 0.000 0.684 117 G HA3 0.025 3.985 3.960 -0.001 0.000 0.684 117 G C -0.234 174.677 174.900 0.019 0.000 1.309 117 G CA -0.476 44.654 45.100 0.050 0.000 0.931 117 G HN 0.564 nan 8.290 nan 0.000 0.612 118 M N 1.528 121.173 119.600 0.074 0.000 2.484 118 M HA 0.160 4.639 4.480 -0.001 0.000 0.307 118 M C 2.354 178.588 176.300 -0.110 0.000 1.149 118 M CA 0.860 56.196 55.300 0.059 0.000 0.972 118 M CB -0.096 32.616 32.600 0.187 0.000 1.400 118 M HN 1.019 nan 8.290 nan 0.000 0.508 119 S N 0.432 115.746 115.700 -0.643 0.000 2.419 119 S HA -0.074 4.395 4.470 -0.001 0.000 0.235 119 S C 1.321 175.692 174.600 -0.382 0.000 1.019 119 S CA 0.975 58.519 58.200 -1.093 0.000 0.982 119 S CB -0.063 62.325 63.200 -1.354 0.000 0.789 119 S HN 0.410 nan 8.310 nan 0.000 0.490 120 M N 1.892 121.359 119.600 -0.222 0.000 2.756 120 M HA 0.286 4.765 4.480 -0.001 0.000 0.320 120 M C 1.274 177.541 176.300 -0.056 0.000 1.245 120 M CA -0.073 55.159 55.300 -0.112 0.000 0.972 120 M CB 0.001 32.544 32.600 -0.095 0.000 1.327 120 M HN 0.632 nan 8.290 nan 0.000 0.505 121 K N -0.492 119.890 120.400 -0.031 0.000 2.097 121 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 121 K C 0.559 177.163 176.600 0.008 0.000 1.050 121 K CA 1.296 57.585 56.287 0.003 0.000 0.938 121 K CB -0.089 32.433 32.500 0.038 0.000 0.718 121 K HN 0.051 nan 8.250 nan 0.000 0.442 122 D N 1.592 121.999 120.400 0.011 0.000 2.384 122 D HA -0.081 4.559 4.640 -0.001 0.000 0.222 122 D C 1.429 177.731 176.300 0.004 0.000 0.976 122 D CA 0.969 54.976 54.000 0.013 0.000 0.915 122 D CB 0.031 40.843 40.800 0.019 0.000 0.896 122 D HN 0.643 nan 8.370 nan 0.000 0.523 123 I N -5.497 115.071 120.570 -0.004 0.000 3.833 123 I HA 0.429 4.598 4.170 -0.001 0.000 0.328 123 I C 1.021 177.134 176.117 -0.007 0.000 1.554 123 I CA -0.188 61.108 61.300 -0.006 0.000 1.116 123 I CB 0.574 38.568 38.000 -0.010 0.000 1.182 123 I HN -0.089 nan 8.210 nan 0.000 0.459 124 G N 2.309 111.106 108.800 -0.005 0.000 2.159 124 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.256 124 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.256 124 G C 0.035 174.928 174.900 -0.012 0.000 0.977 124 G CA 0.112 45.209 45.100 -0.005 0.000 0.652 124 G HN 0.487 nan 8.290 nan 0.000 0.531 125 I N 2.333 122.891 120.570 -0.020 0.000 2.291 125 I HA 0.359 4.528 4.170 -0.001 0.000 0.292 125 I C 0.529 176.631 176.117 -0.026 0.000 1.064 125 I CA -0.272 61.010 61.300 -0.030 0.000 1.269 125 I CB 0.609 38.582 38.000 -0.045 0.000 1.418 125 I HN 0.002 nan 8.210 nan 0.000 0.485 126 M N 3.798 123.387 119.600 -0.018 0.000 2.537 126 M HA 0.295 4.774 4.480 -0.001 0.000 0.324 126 M C -0.227 176.068 176.300 -0.008 0.000 1.187 126 M CA -0.807 54.489 55.300 -0.007 0.000 0.993 126 M CB 1.178 33.778 32.600 0.001 0.000 1.666 126 M HN 0.377 nan 8.290 nan 0.000 0.461 127 D N 0.711 121.114 120.400 0.004 0.000 2.571 127 D HA 0.266 4.906 4.640 -0.001 0.000 0.231 127 D C 1.268 177.570 176.300 0.003 0.000 1.133 127 D CA 2.499 56.504 54.000 0.008 0.000 0.862 127 D CB 0.531 41.346 40.800 0.024 0.000 1.179 127 D HN 0.836 nan 8.370 nan 0.000 0.474 128 G N 2.667 111.467 108.800 -0.000 0.000 2.268 128 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.240 128 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.240 128 G C 0.146 175.033 174.900 -0.020 0.000 1.010 128 G CA 0.192 45.290 45.100 -0.003 0.000 0.618 128 G HN 0.648 nan 8.290 nan 0.000 0.516 129 D N 0.674 121.056 120.400 -0.030 0.000 2.423 129 D HA 0.469 5.108 4.640 -0.001 0.000 0.238 129 D C 0.948 177.198 176.300 -0.084 0.000 1.142 129 D CA 0.148 54.119 54.000 -0.049 0.000 0.884 129 D CB 0.630 41.403 40.800 -0.045 0.000 1.199 129 D HN 0.348 nan 8.370 nan 0.000 0.438 130 L N 2.132 123.283 121.223 -0.120 0.000 2.265 130 L HA 0.293 4.633 4.340 -0.001 0.000 0.288 130 L C -0.269 176.487 176.870 -0.190 0.000 1.058 130 L CA -0.825 53.901 54.840 -0.190 0.000 0.809 130 L CB 0.700 42.584 42.059 -0.292 0.000 1.179 130 L HN 0.140 nan 8.230 nan 0.000 0.429 131 L N 4.010 125.108 121.223 -0.209 0.000 2.265 131 L HA 0.596 4.935 4.340 -0.001 0.000 0.289 131 L C 0.337 176.991 176.870 -0.360 0.000 1.033 131 L CA 0.047 54.747 54.840 -0.234 0.000 0.814 131 L CB 1.242 43.190 42.059 -0.186 0.000 1.203 131 L HN 0.678 nan 8.230 nan 0.000 0.423 132 A N 4.868 127.419 122.820 -0.448 0.000 2.371 132 A HA 0.684 5.003 4.320 -0.001 0.000 0.257 132 A C -0.787 176.438 177.584 -0.599 0.000 1.089 132 A CA -0.336 51.306 52.037 -0.659 0.000 0.794 132 A CB 0.588 18.884 19.000 -1.174 0.000 1.029 132 A HN 0.556 nan 8.150 nan 0.000 0.488 133 V N 2.164 121.645 119.914 -0.722 0.000 2.808 133 V HA 0.299 4.419 4.120 -0.001 0.000 0.308 133 V C -0.769 174.993 176.094 -0.553 0.000 1.099 133 V CA -0.562 61.314 62.300 -0.707 0.000 0.920 133 V CB 1.803 32.923 31.823 -1.170 0.000 1.014 133 V HN 1.083 nan 8.190 nan 0.000 0.425 134 H N 3.360 122.228 119.070 -0.336 0.000 2.488 134 H HA 0.499 5.054 4.556 -0.001 0.000 0.322 134 H C -0.200 175.090 175.328 -0.064 0.000 1.078 134 H CA -0.377 55.576 56.048 -0.158 0.000 1.260 134 H CB 1.179 30.889 29.762 -0.088 0.000 1.425 134 H HN 0.618 nan 8.280 nan 0.000 0.471 135 K N 4.428 124.551 120.400 -0.462 0.000 2.316 135 K HA 0.284 4.603 4.320 -0.001 0.000 0.289 135 K C -0.925 175.471 176.600 -0.341 0.000 1.070 135 K CA -0.011 56.154 56.287 -0.204 0.000 0.928 135 K CB 0.320 32.843 32.500 0.037 0.000 1.039 135 K HN 0.755 nan 8.250 nan 0.000 0.480 136 T N 1.676 116.159 114.554 -0.118 0.000 2.886 136 T HA 0.052 4.401 4.350 -0.001 0.000 0.330 136 T C -0.107 174.610 174.700 0.029 0.000 1.488 136 T CA -0.592 61.494 62.100 -0.024 0.000 1.054 136 T CB 1.793 70.712 68.868 0.084 0.000 1.348 136 T HN 0.732 nan 8.240 nan 0.000 0.489 137 Q N 0.533 120.355 119.800 0.037 0.000 2.297 137 Q HA 0.138 4.477 4.340 -0.001 0.000 0.203 137 Q C -0.463 175.572 176.000 0.058 0.000 0.931 137 Q CA 0.465 56.291 55.803 0.039 0.000 0.885 137 Q CB 0.399 29.156 28.738 0.032 0.000 0.991 137 Q HN 0.592 nan 8.270 nan 0.000 0.498 138 D N 1.448 121.886 120.400 0.063 0.000 2.468 138 D HA 0.182 4.822 4.640 -0.001 0.000 0.218 138 D C -1.038 175.305 176.300 0.072 0.000 1.155 138 D CA 0.108 54.148 54.000 0.067 0.000 0.924 138 D CB 1.169 42.004 40.800 0.058 0.000 1.029 138 D HN -0.047 nan 8.370 nan 0.000 0.515 139 V N 2.473 122.431 119.914 0.074 0.000 2.715 139 V HA 0.481 4.600 4.120 -0.001 0.000 0.310 139 V C 0.458 176.588 176.094 0.061 0.000 1.054 139 V CA -1.026 61.315 62.300 0.068 0.000 0.928 139 V CB 2.420 34.286 31.823 0.071 0.000 1.007 139 V HN 0.400 nan 8.190 nan 0.000 0.437 140 R N 1.747 122.275 120.500 0.046 0.000 2.674 140 R HA 0.551 4.891 4.340 -0.001 0.000 0.266 140 R C -0.394 175.926 176.300 0.034 0.000 1.016 140 R CA -0.921 55.202 56.100 0.038 0.000 1.062 140 R CB 0.575 30.891 30.300 0.027 0.000 1.142 140 R HN 0.535 nan 8.270 nan 0.000 0.517 141 N N -0.041 118.675 118.700 0.028 0.000 2.293 141 N HA 0.084 4.823 4.740 -0.001 0.000 0.253 141 N C 1.013 176.534 175.510 0.018 0.000 1.248 141 N CA 2.195 55.258 53.050 0.022 0.000 0.845 141 N CB 0.540 39.035 38.487 0.013 0.000 1.073 141 N HN 0.922 nan 8.380 nan 0.000 0.464 142 G N 0.650 109.460 108.800 0.018 0.000 2.258 142 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.233 142 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.233 142 G C 0.034 174.942 174.900 0.014 0.000 1.006 142 G CA -0.133 44.975 45.100 0.013 0.000 0.620 142 G HN 0.591 nan 8.290 nan 0.000 0.511 143 Q N 0.007 119.818 119.800 0.019 0.000 2.312 143 Q HA 0.575 4.914 4.340 -0.001 0.000 0.236 143 Q C 0.038 176.049 176.000 0.017 0.000 0.965 143 Q CA -0.514 55.299 55.803 0.016 0.000 0.894 143 Q CB 2.163 30.914 28.738 0.021 0.000 1.225 143 Q HN 0.166 nan 8.270 nan 0.000 0.478 144 V N 2.644 122.562 119.914 0.007 0.000 2.432 144 V HA 0.227 4.346 4.120 -0.001 0.000 0.271 144 V C 0.170 176.267 176.094 0.004 0.000 1.046 144 V CA -0.261 62.039 62.300 0.001 0.000 0.945 144 V CB 0.709 32.523 31.823 -0.016 0.000 0.992 144 V HN 0.570 nan 8.190 nan 0.000 0.471 145 V N 3.880 123.805 119.914 0.018 0.000 3.158 145 V HA 0.783 4.902 4.120 -0.001 0.000 0.315 145 V C -0.497 175.608 176.094 0.019 0.000 1.148 145 V CA -0.824 61.490 62.300 0.023 0.000 1.042 145 V CB 2.301 34.156 31.823 0.054 0.000 1.101 145 V HN 0.379 nan 8.190 nan 0.000 0.448 146 V N 1.728 121.658 119.914 0.027 0.000 2.378 146 V HA 0.868 4.987 4.120 -0.001 0.000 0.288 146 V C 0.387 176.497 176.094 0.026 0.000 1.016 146 V CA 0.353 62.688 62.300 0.058 0.000 0.840 146 V CB 0.769 32.664 31.823 0.120 0.000 0.994 146 V HN 1.429 nan 8.190 nan 0.000 0.431 147 A N 5.552 128.359 122.820 -0.022 0.000 2.423 147 A HA 0.938 5.257 4.320 -0.001 0.000 0.304 147 A C -0.553 176.925 177.584 -0.176 0.000 1.104 147 A CA -0.877 51.055 52.037 -0.176 0.000 0.757 147 A CB 1.852 20.730 19.000 -0.203 0.000 1.313 147 A HN 0.716 nan 8.150 nan 0.000 0.423 148 R N 0.484 120.805 120.500 -0.298 0.000 2.670 148 R HA 0.776 5.116 4.340 -0.001 0.000 0.289 148 R C -1.730 174.454 176.300 -0.193 0.000 0.965 148 R CA -0.491 55.471 56.100 -0.231 0.000 0.899 148 R CB 1.182 31.317 30.300 -0.275 0.000 1.173 148 R HN 0.718 nan 8.270 nan 0.000 0.456 149 I N 2.517 123.030 120.570 -0.094 0.000 2.692 149 I HA 0.170 4.339 4.170 -0.001 0.000 0.293 149 I C -0.568 175.531 176.117 -0.030 0.000 1.200 149 I CA -0.874 60.416 61.300 -0.016 0.000 1.036 149 I CB 2.328 40.365 38.000 0.063 0.000 1.258 149 I HN 0.812 nan 8.210 nan 0.000 0.421 150 D N 2.698 123.085 120.400 -0.021 0.000 2.692 150 D HA -0.273 4.366 4.640 -0.001 0.000 0.233 150 D C -0.073 176.194 176.300 -0.055 0.000 1.172 150 D CA 1.086 55.069 54.000 -0.028 0.000 0.636 150 D CB -1.282 39.511 40.800 -0.012 0.000 1.028 150 D HN 0.885 nan 8.370 nan 0.000 0.419 151 D N -2.750 117.597 120.400 -0.088 0.000 3.006 151 D HA -0.202 4.437 4.640 -0.001 0.000 0.208 151 D C 0.530 176.738 176.300 -0.153 0.000 1.116 151 D CA 1.714 55.636 54.000 -0.130 0.000 0.998 151 D CB -1.416 39.319 40.800 -0.107 0.000 1.124 151 D HN 0.893 nan 8.370 nan 0.000 0.413 152 A N 0.123 122.875 122.820 -0.114 0.000 2.324 152 A HA 0.668 4.988 4.320 -0.001 0.000 0.330 152 A C 0.429 177.950 177.584 -0.106 0.000 1.165 152 A CA -0.303 51.675 52.037 -0.099 0.000 0.813 152 A CB 1.579 20.552 19.000 -0.045 0.000 1.197 152 A HN 0.337 nan 8.150 nan 0.000 0.484 153 V N -0.202 119.657 119.914 -0.093 0.000 2.713 153 V HA 0.943 5.063 4.120 -0.001 0.000 0.307 153 V C 0.057 176.165 176.094 0.023 0.000 1.052 153 V CA -0.100 62.172 62.300 -0.045 0.000 0.967 153 V CB 1.273 33.097 31.823 0.001 0.000 1.019 153 V HN 1.143 nan 8.190 nan 0.000 0.459 154 T N 1.306 115.879 114.554 0.033 0.000 2.792 154 T HA 0.616 4.965 4.350 -0.001 0.000 0.303 154 T C -1.645 173.074 174.700 0.032 0.000 1.310 154 T CA -0.036 62.082 62.100 0.030 0.000 1.007 154 T CB 1.875 70.754 68.868 0.019 0.000 1.335 154 T HN 1.579 nan 8.240 nan 0.000 0.504 155 V N 1.818 121.736 119.914 0.006 0.000 2.656 155 V HA 1.001 5.120 4.120 -0.001 0.000 0.307 155 V C -0.577 175.501 176.094 -0.026 0.000 1.051 155 V CA 0.437 62.734 62.300 -0.005 0.000 0.893 155 V CB 0.801 32.612 31.823 -0.021 0.000 0.999 155 V HN 1.553 nan 8.190 nan 0.000 0.426 156 A N 5.590 128.405 122.820 -0.009 0.000 2.438 156 A HA 0.780 5.099 4.320 -0.001 0.000 0.301 156 A C -0.997 176.591 177.584 0.007 0.000 1.101 156 A CA -0.761 51.267 52.037 -0.014 0.000 0.621 156 A CB 1.094 20.092 19.000 -0.004 0.000 1.350 156 A HN 1.106 nan 8.150 nan 0.000 0.496 157 R N -0.072 120.432 120.500 0.007 0.000 2.357 157 R HA 0.578 4.917 4.340 -0.001 0.000 0.296 157 R C -0.888 175.431 176.300 0.032 0.000 1.052 157 R CA -0.383 55.726 56.100 0.015 0.000 0.988 157 R CB 0.702 31.006 30.300 0.007 0.000 1.025 157 R HN 0.767 nan 8.270 nan 0.000 0.469 158 L N 3.509 124.757 121.223 0.041 0.000 2.334 158 L HA 0.408 4.748 4.340 -0.001 0.000 0.277 158 L C -0.837 176.051 176.870 0.030 0.000 1.075 158 L CA 0.306 55.179 54.840 0.055 0.000 0.804 158 L CB 0.960 43.066 42.059 0.078 0.000 1.174 158 L HN 0.732 nan 8.230 nan 0.000 0.438 159 K N 4.827 125.236 120.400 0.016 0.000 2.834 159 K HA 0.220 4.539 4.320 -0.001 0.000 0.259 159 K C -1.383 175.199 176.600 -0.030 0.000 1.158 159 K CA -0.464 55.821 56.287 -0.003 0.000 1.068 159 K CB 0.590 33.088 32.500 -0.003 0.000 1.324 159 K HN 0.671 nan 8.250 nan 0.000 0.552 160 K N 3.396 123.776 120.400 -0.033 0.000 2.263 160 K HA 0.252 4.571 4.320 -0.001 0.000 0.272 160 K C -0.964 175.607 176.600 -0.049 0.000 1.033 160 K CA -0.361 55.885 56.287 -0.068 0.000 0.884 160 K CB 1.183 33.637 32.500 -0.077 0.000 1.107 160 K HN 0.441 nan 8.250 nan 0.000 0.460 161 Q N 3.348 123.114 119.800 -0.057 0.000 2.363 161 Q HA 0.276 4.615 4.340 -0.001 0.000 0.265 161 Q C 0.240 176.213 176.000 -0.046 0.000 1.032 161 Q CA -0.250 55.529 55.803 -0.040 0.000 0.746 161 Q CB 1.867 30.586 28.738 -0.031 0.000 1.237 161 Q HN 1.033 nan 8.270 nan 0.000 0.475 162 G N 3.463 112.241 108.800 -0.038 0.000 2.591 162 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.298 162 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.298 162 G C 0.281 175.150 174.900 -0.053 0.000 1.195 162 G CA 0.352 45.430 45.100 -0.036 0.000 0.989 162 G HN 0.808 nan 8.290 nan 0.000 0.551 163 N N 1.090 119.759 118.700 -0.053 0.000 2.327 163 N HA 0.125 4.864 4.740 -0.001 0.000 0.231 163 N C 0.239 175.694 175.510 -0.091 0.000 1.130 163 N CA 0.571 53.580 53.050 -0.067 0.000 0.845 163 N CB 0.870 39.330 38.487 -0.044 0.000 1.073 163 N HN 0.746 nan 8.380 nan 0.000 0.496 164 K N 0.978 121.318 120.400 -0.100 0.000 2.502 164 K HA 0.342 4.661 4.320 -0.001 0.000 0.254 164 K C -1.615 174.895 176.600 -0.151 0.000 0.947 164 K CA -0.486 55.736 56.287 -0.110 0.000 0.834 164 K CB 1.915 34.373 32.500 -0.069 0.000 1.112 164 K HN -0.187 nan 8.250 nan 0.000 0.427 165 V N 4.181 123.960 119.914 -0.225 0.000 2.417 165 V HA 0.304 4.423 4.120 -0.001 0.000 0.291 165 V C -0.511 175.484 176.094 -0.165 0.000 1.024 165 V CA -0.719 61.414 62.300 -0.278 0.000 0.861 165 V CB 1.619 33.047 31.823 -0.658 0.000 0.985 165 V HN 0.805 nan 8.190 nan 0.000 0.436 166 E N 4.711 124.857 120.200 -0.090 0.000 2.191 166 E HA 0.589 4.938 4.350 -0.001 0.000 0.274 166 E C -1.232 175.369 176.600 0.003 0.000 0.948 166 E CA -0.662 55.718 56.400 -0.033 0.000 0.802 166 E CB 2.392 32.081 29.700 -0.019 0.000 1.137 166 E HN 0.481 nan 8.360 nan 0.000 0.397 167 L N 4.381 125.621 121.223 0.029 0.000 2.316 167 L HA 0.398 4.737 4.340 -0.001 0.000 0.280 167 L C -0.728 176.162 176.870 0.033 0.000 1.006 167 L CA -0.478 54.394 54.840 0.053 0.000 0.836 167 L CB 0.604 42.714 42.059 0.085 0.000 1.221 167 L HN 0.338 nan 8.230 nan 0.000 0.418 168 L N 5.611 126.848 121.223 0.023 0.000 2.343 168 L HA 0.619 4.958 4.340 -0.001 0.000 0.275 168 L C -2.064 174.805 176.870 -0.001 0.000 1.056 168 L CA -1.576 53.274 54.840 0.016 0.000 0.804 168 L CB 1.411 43.479 42.059 0.015 0.000 1.203 168 L HN 0.356 nan 8.230 nan 0.000 0.440 169 P HA 0.286 nan 4.420 nan 0.000 0.314 169 P C -0.942 176.343 177.300 -0.024 0.000 1.306 169 P CA -0.387 62.683 63.100 -0.049 0.000 0.782 169 P CB 1.520 33.185 31.700 -0.058 0.000 1.337 170 E N 0.071 120.245 120.200 -0.042 0.000 4.129 170 E HA 0.278 4.627 4.350 -0.001 0.000 0.222 170 E C -0.788 175.823 176.600 0.018 0.000 1.179 170 E CA -0.079 56.315 56.400 -0.010 0.000 1.334 170 E CB -0.396 29.290 29.700 -0.022 0.000 1.202 170 E HN 0.343 nan 8.360 nan 0.000 0.428 171 N N -0.151 118.591 118.700 0.070 0.000 2.839 171 N HA 0.025 4.764 4.740 -0.001 0.000 0.258 171 N C 0.267 175.889 175.510 0.187 0.000 1.150 171 N CA -0.049 53.092 53.050 0.151 0.000 0.957 171 N CB 0.930 39.575 38.487 0.262 0.000 1.560 171 N HN -0.219 nan 8.380 nan 0.000 0.588 172 S N 1.685 117.454 115.700 0.114 0.000 2.441 172 S HA -0.200 4.270 4.470 -0.001 0.000 0.242 172 S C 1.372 176.018 174.600 0.077 0.000 1.018 172 S CA 1.443 59.693 58.200 0.083 0.000 0.988 172 S CB 0.064 63.293 63.200 0.049 0.000 0.778 172 S HN 0.713 nan 8.310 nan 0.000 0.498 173 E N 0.306 120.557 120.200 0.085 0.000 2.208 173 E HA 0.050 4.399 4.350 -0.001 0.000 0.193 173 E C -0.018 176.501 176.600 -0.134 0.000 0.988 173 E CA 0.606 56.978 56.400 -0.046 0.000 0.828 173 E CB -0.000 29.629 29.700 -0.117 0.000 0.763 173 E HN 0.469 nan 8.360 nan 0.000 0.478 174 F N 0.466 120.421 119.950 0.008 0.000 2.403 174 F HA 0.410 4.936 4.527 -0.001 0.000 0.326 174 F C 0.634 176.440 175.800 0.010 0.000 1.081 174 F CA -0.736 57.270 58.000 0.010 0.000 1.041 174 F CB 1.246 40.253 39.000 0.012 0.000 1.234 174 F HN -0.363 nan 8.300 nan 0.000 0.503 175 K N 2.049 122.575 120.400 0.210 0.000 2.166 175 K HA 0.467 4.787 4.320 -0.001 0.000 0.245 175 K C -2.563 174.106 176.600 0.116 0.000 0.967 175 K CA -1.836 54.523 56.287 0.119 0.000 0.863 175 K CB 0.957 33.500 32.500 0.073 0.000 1.107 175 K HN 0.304 nan 8.250 nan 0.000 0.436 176 P HA 0.253 nan 4.420 nan 0.000 0.277 176 P C -0.726 176.604 177.300 0.051 0.000 1.240 176 P CA -0.249 62.885 63.100 0.056 0.000 0.798 176 P CB 0.770 32.493 31.700 0.038 0.000 0.979 177 I N 1.225 121.824 120.570 0.047 0.000 2.359 177 I HA 0.272 4.441 4.170 -0.001 0.000 0.294 177 I C 0.054 176.188 176.117 0.028 0.000 0.987 177 I CA -1.059 60.268 61.300 0.045 0.000 1.225 177 I CB 1.860 39.895 38.000 0.059 0.000 1.366 177 I HN 0.007 nan 8.210 nan 0.000 0.466 178 V N 7.096 127.021 119.914 0.017 0.000 2.513 178 V HA 0.468 4.587 4.120 -0.001 0.000 0.299 178 V C -0.200 175.886 176.094 -0.013 0.000 1.035 178 V CA -0.611 61.685 62.300 -0.007 0.000 0.889 178 V CB 2.140 33.958 31.823 -0.009 0.000 0.988 178 V HN 0.403 nan 8.190 nan 0.000 0.440 179 V N 3.225 123.107 119.914 -0.054 0.000 2.577 179 V HA 0.405 4.525 4.120 -0.001 0.000 0.303 179 V C -0.771 175.261 176.094 -0.103 0.000 1.042 179 V CA -0.628 61.634 62.300 -0.063 0.000 0.872 179 V CB 2.052 33.833 31.823 -0.070 0.000 0.998 179 V HN 0.881 nan 8.190 nan 0.000 0.423 180 D N 4.062 124.426 120.400 -0.059 0.000 2.359 180 D HA 0.316 4.956 4.640 -0.001 0.000 0.230 180 D C 1.082 177.352 176.300 -0.050 0.000 1.118 180 D CA -0.248 53.718 54.000 -0.057 0.000 0.844 180 D CB 1.575 42.357 40.800 -0.031 0.000 1.059 180 D HN 0.466 nan 8.370 nan 0.000 0.493 181 L N 3.166 124.344 121.223 -0.075 0.000 2.447 181 L HA -0.103 4.236 4.340 -0.001 0.000 0.225 181 L C 2.140 179.003 176.870 -0.011 0.000 1.148 181 L CA 0.767 55.579 54.840 -0.046 0.000 0.808 181 L CB -0.125 41.894 42.059 -0.067 0.000 0.928 181 L HN 0.259 nan 8.230 nan 0.000 0.448 182 R N -0.961 119.530 120.500 -0.015 0.000 2.210 182 R HA -0.023 4.316 4.340 -0.001 0.000 0.203 182 R C 2.228 178.528 176.300 0.000 0.000 1.010 182 R CA 0.290 56.386 56.100 -0.005 0.000 1.008 182 R CB 0.121 30.416 30.300 -0.009 0.000 0.923 182 R HN 0.320 nan 8.270 nan 0.000 0.469 183 Q N 0.543 120.342 119.800 -0.001 0.000 2.163 183 Q HA -0.019 4.320 4.340 -0.001 0.000 0.198 183 Q C 0.505 176.513 176.000 0.013 0.000 0.954 183 Q CA 1.128 56.933 55.803 0.004 0.000 0.851 183 Q CB 0.402 29.141 28.738 0.001 0.000 0.928 183 Q HN 0.494 nan 8.270 nan 0.000 0.459 184 Q N -1.891 117.923 119.800 0.024 0.000 2.737 184 Q HA 0.518 4.857 4.340 -0.001 0.000 0.307 184 Q C -1.067 174.971 176.000 0.064 0.000 0.905 184 Q CA -0.683 55.143 55.803 0.038 0.000 0.753 184 Q CB 0.769 29.532 28.738 0.042 0.000 1.463 184 Q HN -0.241 nan 8.270 nan 0.000 0.455 185 S N 0.608 116.346 115.700 0.063 0.000 2.565 185 S HA 0.536 5.005 4.470 -0.001 0.000 0.274 185 S C -1.279 173.409 174.600 0.147 0.000 1.309 185 S CA -0.445 57.801 58.200 0.077 0.000 1.043 185 S CB 0.099 63.315 63.200 0.027 0.000 0.939 185 S HN 0.421 nan 8.310 nan 0.000 0.504 186 F N 2.288 122.229 119.950 -0.015 0.000 2.579 186 F HA 0.397 4.923 4.527 -0.001 0.000 0.325 186 F C -0.518 175.275 175.800 -0.011 0.000 1.162 186 F CA -0.250 57.742 58.000 -0.013 0.000 0.946 186 F CB 1.191 40.187 39.000 -0.006 0.000 1.211 186 F HN 0.419 nan 8.300 nan 0.000 0.447 187 T N 7.389 121.599 114.554 -0.573 0.000 2.794 187 T HA 0.522 4.871 4.350 -0.001 0.000 0.280 187 T C -0.190 174.139 174.700 -0.618 0.000 0.987 187 T CA -0.406 61.422 62.100 -0.453 0.000 0.993 187 T CB 1.338 70.052 68.868 -0.258 0.000 0.939 187 T HN 0.435 nan 8.240 nan 0.000 0.449 188 I N 3.705 124.057 120.570 -0.363 0.000 2.307 188 I HA 0.189 4.358 4.170 -0.001 0.000 0.287 188 I C 1.295 177.370 176.117 -0.069 0.000 1.054 188 I CA -0.528 60.644 61.300 -0.213 0.000 1.218 188 I CB 1.225 39.194 38.000 -0.051 0.000 1.398 188 I HN 0.652 nan 8.210 nan 0.000 0.475 189 E N 4.379 124.572 120.200 -0.013 0.000 2.047 189 E HA 0.074 4.423 4.350 -0.001 0.000 0.191 189 E C 0.975 177.667 176.600 0.154 0.000 0.987 189 E CA 0.520 56.999 56.400 0.133 0.000 0.799 189 E CB 0.251 30.147 29.700 0.327 0.000 0.752 189 E HN 0.805 nan 8.360 nan 0.000 0.449 190 G N -0.152 108.709 108.800 0.102 0.000 2.441 190 G HA2 0.367 4.327 3.960 -0.001 0.000 0.294 190 G HA3 0.367 4.327 3.960 -0.001 0.000 0.294 190 G C -1.974 172.937 174.900 0.018 0.000 1.393 190 G CA -0.800 44.330 45.100 0.050 0.000 0.796 190 G HN 0.053 nan 8.290 nan 0.000 0.494 191 L N 1.143 122.378 121.223 0.020 0.000 2.289 191 L HA 0.814 5.154 4.340 -0.001 0.000 0.285 191 L C 0.761 177.596 176.870 -0.058 0.000 1.049 191 L CA -0.472 54.376 54.840 0.014 0.000 0.804 191 L CB 1.053 43.153 42.059 0.068 0.000 1.195 191 L HN 1.085 nan 8.230 nan 0.000 0.428 192 A N 4.526 127.305 122.820 -0.069 0.000 2.409 192 A HA 0.500 4.819 4.320 -0.001 0.000 0.267 192 A C 0.518 178.046 177.584 -0.093 0.000 1.127 192 A CA 0.177 52.144 52.037 -0.117 0.000 0.795 192 A CB 0.216 19.163 19.000 -0.089 0.000 1.061 192 A HN 1.336 nan 8.150 nan 0.000 0.502 193 V N 0.286 120.116 119.914 -0.140 0.000 3.252 193 V HA 0.683 4.802 4.120 -0.001 0.000 0.320 193 V C 0.392 176.483 176.094 -0.006 0.000 1.459 193 V CA 0.433 62.695 62.300 -0.063 0.000 1.095 193 V CB -0.431 31.368 31.823 -0.040 0.000 0.997 193 V HN 1.760 nan 8.190 nan 0.000 0.469 194 G N -0.668 108.071 108.800 -0.102 0.000 2.338 194 G HA2 0.535 4.494 3.960 -0.001 0.000 0.295 194 G HA3 0.535 4.494 3.960 -0.001 0.000 0.295 194 G C -1.954 172.908 174.900 -0.063 0.000 1.461 194 G CA 0.006 45.123 45.100 0.030 0.000 0.817 194 G HN 0.556 nan 8.290 nan 0.000 0.556 195 V N 0.406 120.359 119.914 0.065 0.000 2.888 195 V HA 0.689 4.808 4.120 -0.001 0.000 0.309 195 V C -0.555 175.566 176.094 0.045 0.000 1.114 195 V CA -0.616 61.682 62.300 -0.003 0.000 0.940 195 V CB 1.967 33.783 31.823 -0.011 0.000 1.021 195 V HN 0.726 nan 8.190 nan 0.000 0.426 196 I N 3.946 124.505 120.570 -0.018 0.000 2.499 196 I HA 0.585 4.754 4.170 -0.001 0.000 0.288 196 I C -0.386 175.708 176.117 -0.039 0.000 1.048 196 I CA -0.563 60.732 61.300 -0.009 0.000 1.062 196 I CB 2.077 40.055 38.000 -0.037 0.000 1.238 196 I HN 0.530 nan 8.210 nan 0.000 0.426 197 R N 6.486 126.978 120.500 -0.013 0.000 2.409 197 R HA 0.481 4.820 4.340 -0.001 0.000 0.313 197 R C -1.267 175.036 176.300 0.004 0.000 0.953 197 R CA -0.448 55.645 56.100 -0.012 0.000 0.849 197 R CB 0.956 31.253 30.300 -0.005 0.000 1.171 197 R HN 0.830 nan 8.270 nan 0.000 0.458 198 N N 0.000 118.706 118.700 0.010 0.000 1.763 198 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 198 N CA 0.000 53.070 53.050 0.033 0.000 0.885 198 N CB 0.000 38.524 38.487 0.062 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667