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 3lte_1_J DATA FIRST_RESID 66 DATA SEQUENCE QSKRILVVDD DQAMAAAIER VLKRDHWQVE IAHNGFDAGI KLSTFEPAIM DATA SEQUENCE TLDLSMPKLD GLDVIRSLRQ NKVANQPKIL VVSGLDKAKL QQAVTEGADD DATA SEQUENCE YLEKPFDNDA LLDRIHDLVN 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 66 Q HA 0.000 nan 4.340 nan 0.000 0.214 66 Q C 0.000 176.007 176.000 0.011 0.000 1.003 66 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 66 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 67 S N 1.207 116.928 115.700 0.035 0.000 2.688 67 S HA 0.623 5.093 4.470 0.001 0.000 0.275 67 S C -0.382 174.291 174.600 0.122 0.000 1.175 67 S CA -0.757 57.461 58.200 0.029 0.000 0.818 67 S CB 1.433 64.616 63.200 -0.027 0.000 1.157 67 S HN 0.316 nan 8.310 nan 0.000 0.482 68 K N 0.707 121.166 120.400 0.099 0.000 2.577 68 K HA 0.282 4.602 4.320 0.001 0.000 0.210 68 K C -0.301 176.527 176.600 0.379 0.000 1.048 68 K CA -0.027 56.401 56.287 0.235 0.000 1.188 68 K CB -0.093 32.382 32.500 -0.041 0.000 0.910 68 K HN 0.444 nan 8.250 nan 0.000 0.483 69 R N 0.961 121.560 120.500 0.166 0.000 2.255 69 R HA 0.473 4.814 4.340 0.001 0.000 0.326 69 R C -0.115 176.212 176.300 0.045 0.000 0.986 69 R CA -0.325 55.768 56.100 -0.011 0.000 0.847 69 R CB 1.091 31.046 30.300 -0.576 0.000 1.111 69 R HN -0.000 nan 8.270 nan 0.000 0.452 70 I N 4.123 124.823 120.570 0.216 0.000 2.436 70 I HA 0.221 4.391 4.170 0.001 0.000 0.289 70 I C -0.758 175.530 176.117 0.286 0.000 1.010 70 I CA -1.183 60.192 61.300 0.125 0.000 1.098 70 I CB 1.898 39.868 38.000 -0.051 0.000 1.266 70 I HN 0.293 nan 8.210 nan 0.000 0.434 71 L N 8.328 129.669 121.223 0.196 0.000 2.265 71 L HA 0.456 4.797 4.340 0.001 0.000 0.288 71 L C -0.596 176.299 176.870 0.041 0.000 1.058 71 L CA -0.141 54.796 54.840 0.162 0.000 0.809 71 L CB 1.317 43.474 42.059 0.163 0.000 1.179 71 L HN 0.322 nan 8.230 nan 0.000 0.429 72 V N 6.413 126.331 119.914 0.007 0.000 2.350 72 V HA 0.387 4.508 4.120 0.001 0.000 0.276 72 V C -0.232 175.854 176.094 -0.014 0.000 1.028 72 V CA -0.588 61.707 62.300 -0.009 0.000 0.860 72 V CB 1.452 33.272 31.823 -0.006 0.000 0.990 72 V HN 0.527 nan 8.190 nan 0.000 0.453 73 V N 4.566 124.481 119.914 0.002 0.000 2.334 73 V HA 0.621 4.742 4.120 0.001 0.000 0.281 73 V C -0.566 175.555 176.094 0.045 0.000 1.016 73 V CA -0.229 62.079 62.300 0.014 0.000 0.832 73 V CB 1.447 33.277 31.823 0.011 0.000 0.999 73 V HN 0.923 nan 8.190 nan 0.000 0.439 74 D N 2.742 123.191 120.400 0.082 0.000 2.836 74 D HA 0.137 4.777 4.640 0.001 0.000 0.215 74 D C 0.314 176.723 176.300 0.180 0.000 1.255 74 D CA -0.331 53.734 54.000 0.109 0.000 0.822 74 D CB 2.364 43.226 40.800 0.103 0.000 1.656 74 D HN 0.612 nan 8.370 nan 0.000 0.511 75 D N 1.175 121.644 120.400 0.114 0.000 2.317 75 D HA -0.133 4.507 4.640 0.001 0.000 0.211 75 D C 0.179 176.471 176.300 -0.012 0.000 0.966 75 D CA 0.124 54.168 54.000 0.074 0.000 0.876 75 D CB 0.284 41.107 40.800 0.038 0.000 0.927 75 D HN 0.234 nan 8.370 nan 0.000 0.519 76 D N 1.312 121.724 120.400 0.019 0.000 2.359 76 D HA -0.000 4.640 4.640 0.001 0.000 0.250 76 D C 1.096 177.392 176.300 -0.007 0.000 1.264 76 D CA -0.008 53.985 54.000 -0.012 0.000 0.911 76 D CB 1.164 41.970 40.800 0.010 0.000 1.056 76 D HN 0.148 nan 8.370 nan 0.000 0.499 77 Q N 2.457 122.196 119.800 -0.101 0.000 2.084 77 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 77 Q C 1.860 177.871 176.000 0.018 0.000 0.978 77 Q CA 1.604 57.360 55.803 -0.078 0.000 0.844 77 Q CB 0.057 28.672 28.738 -0.204 0.000 0.898 77 Q HN 0.624 nan 8.270 nan 0.000 0.426 78 A N 0.792 123.606 122.820 -0.010 0.000 1.873 78 A HA -0.215 4.105 4.320 0.001 0.000 0.215 78 A C 2.051 179.640 177.584 0.008 0.000 1.186 78 A CA 1.606 53.641 52.037 -0.002 0.000 0.616 78 A CB -0.486 18.503 19.000 -0.018 0.000 0.823 78 A HN 0.341 nan 8.150 nan 0.000 0.442 79 M N 0.302 119.907 119.600 0.009 0.000 2.117 79 M HA -0.034 4.446 4.480 0.001 0.000 0.262 79 M C 2.120 178.453 176.300 0.056 0.000 1.065 79 M CA 1.784 57.093 55.300 0.016 0.000 1.114 79 M CB -0.591 32.021 32.600 0.020 0.000 1.361 79 M HN 0.370 nan 8.290 nan 0.000 0.408 80 A N -0.337 122.529 122.820 0.077 0.000 1.933 80 A HA 0.060 4.381 4.320 0.001 0.000 0.218 80 A C 2.366 179.994 177.584 0.072 0.000 1.175 80 A CA 1.939 54.032 52.037 0.093 0.000 0.628 80 A CB -1.406 17.683 19.000 0.148 0.000 0.814 80 A HN 0.640 nan 8.150 nan 0.000 0.444 81 A N -0.148 122.712 122.820 0.067 0.000 1.902 81 A HA 0.153 4.474 4.320 0.001 0.000 0.217 81 A C 2.483 180.089 177.584 0.036 0.000 1.181 81 A CA 2.100 54.165 52.037 0.047 0.000 0.623 81 A CB -0.930 18.093 19.000 0.038 0.000 0.818 81 A HN 1.022 nan 8.150 nan 0.000 0.443 82 A N -0.238 122.601 122.820 0.032 0.000 1.897 82 A HA 0.003 4.324 4.320 0.001 0.000 0.215 82 A C 2.117 179.734 177.584 0.055 0.000 1.181 82 A CA 1.335 53.387 52.037 0.025 0.000 0.620 82 A CB -0.541 18.455 19.000 -0.006 0.000 0.821 82 A HN 0.478 nan 8.150 nan 0.000 0.443 83 I N -0.387 120.233 120.570 0.082 0.000 2.142 83 I HA -0.292 3.879 4.170 0.001 0.000 0.240 83 I C 2.607 178.760 176.117 0.061 0.000 1.078 83 I CA 1.914 63.279 61.300 0.108 0.000 1.343 83 I CB -0.356 37.715 38.000 0.120 0.000 1.046 83 I HN 0.583 nan 8.210 nan 0.000 0.405 84 E N 1.452 121.680 120.200 0.048 0.000 2.070 84 E HA -0.332 4.019 4.350 0.001 0.000 0.197 84 E C 2.375 179.004 176.600 0.048 0.000 1.004 84 E CA 1.665 58.090 56.400 0.042 0.000 0.805 84 E CB -0.143 29.575 29.700 0.030 0.000 0.744 84 E HN 0.313 nan 8.360 nan 0.000 0.451 85 R N 0.174 120.699 120.500 0.041 0.000 2.083 85 R HA -0.158 4.182 4.340 0.001 0.000 0.237 85 R C 2.364 178.688 176.300 0.040 0.000 1.137 85 R CA 1.818 57.939 56.100 0.035 0.000 0.951 85 R CB -0.320 29.996 30.300 0.026 0.000 0.851 85 R HN 0.149 nan 8.270 nan 0.000 0.434 86 V N 1.441 121.384 119.914 0.049 0.000 2.287 86 V HA -0.275 3.846 4.120 0.001 0.000 0.248 86 V C 2.386 178.524 176.094 0.074 0.000 1.053 86 V CA 1.937 64.270 62.300 0.056 0.000 1.027 86 V CB -0.439 31.427 31.823 0.071 0.000 0.646 86 V HN 0.350 nan 8.190 nan 0.000 0.447 87 L N -0.635 120.636 121.223 0.081 0.000 2.056 87 L HA -0.129 4.212 4.340 0.001 0.000 0.207 87 L C 2.690 179.708 176.870 0.247 0.000 1.078 87 L CA 1.361 56.299 54.840 0.164 0.000 0.749 87 L CB -0.726 41.367 42.059 0.057 0.000 0.901 87 L HN 0.246 nan 8.230 nan 0.000 0.433 88 K N 0.213 120.692 120.400 0.131 0.000 2.057 88 K HA -0.131 4.189 4.320 0.001 0.000 0.207 88 K C 2.147 178.730 176.600 -0.028 0.000 1.049 88 K CA 1.118 57.454 56.287 0.082 0.000 0.931 88 K CB -0.350 32.184 32.500 0.055 0.000 0.714 88 K HN 0.281 nan 8.250 nan 0.000 0.440 89 R N 0.954 121.428 120.500 -0.043 0.000 2.193 89 R HA -0.121 4.220 4.340 0.001 0.000 0.229 89 R C 0.833 176.946 176.300 -0.312 0.000 1.110 89 R CA 1.065 57.081 56.100 -0.141 0.000 0.988 89 R CB -0.135 30.136 30.300 -0.048 0.000 0.871 89 R HN 0.231 nan 8.270 nan 0.000 0.458 90 D N -0.935 119.382 120.400 -0.139 0.000 2.388 90 D HA 0.004 4.644 4.640 0.001 0.000 0.221 90 D C -0.488 175.736 176.300 -0.126 0.000 1.133 90 D CA -0.034 53.933 54.000 -0.055 0.000 0.831 90 D CB 0.073 41.054 40.800 0.301 0.000 0.962 90 D HN 0.185 nan 8.370 nan 0.000 0.502 91 H N -2.079 116.995 119.070 0.006 0.000 2.903 91 H HA -0.187 4.370 4.556 0.001 0.000 0.285 91 H C -0.829 174.356 175.328 -0.238 0.000 1.231 91 H CA 0.722 56.700 56.048 -0.118 0.000 1.135 91 H CB -2.244 27.413 29.762 -0.174 0.000 1.328 91 H HN 0.342 nan 8.280 nan 0.000 0.388 92 W N 0.825 122.182 121.300 0.094 0.000 2.448 92 W HA 0.490 5.151 4.660 0.001 0.000 0.339 92 W C 0.675 177.252 176.519 0.095 0.000 1.124 92 W CA -0.636 56.761 57.345 0.086 0.000 1.262 92 W CB 0.696 30.192 29.460 0.060 0.000 1.251 92 W HN -0.041 nan 8.180 nan 0.000 0.597 93 Q N 1.232 121.252 119.800 0.367 0.000 2.274 93 Q HA 0.520 4.861 4.340 0.001 0.000 0.256 93 Q C -0.966 175.296 176.000 0.438 0.000 0.927 93 Q CA -0.315 55.688 55.803 0.335 0.000 0.939 93 Q CB 1.358 30.284 28.738 0.312 0.000 1.201 93 Q HN 0.308 nan 8.270 nan 0.000 0.426 94 V N 3.054 123.146 119.914 0.297 0.000 2.656 94 V HA 0.530 4.651 4.120 0.001 0.000 0.307 94 V C -0.366 175.643 176.094 -0.143 0.000 1.051 94 V CA -0.814 61.588 62.300 0.171 0.000 0.893 94 V CB 2.152 34.032 31.823 0.095 0.000 0.999 94 V HN 0.724 nan 8.190 nan 0.000 0.426 95 E N 3.101 123.102 120.200 -0.333 0.000 2.312 95 E HA 0.664 5.014 4.350 0.001 0.000 0.267 95 E C -1.475 174.987 176.600 -0.230 0.000 0.894 95 E CA -0.830 55.281 56.400 -0.482 0.000 0.773 95 E CB 3.196 32.308 29.700 -0.979 0.000 1.241 95 E HN 0.504 nan 8.360 nan 0.000 0.432 96 I N 1.379 121.812 120.570 -0.229 0.000 2.433 96 I HA 0.476 4.646 4.170 0.001 0.000 0.292 96 I C -0.638 175.303 176.117 -0.293 0.000 1.001 96 I CA -0.628 60.543 61.300 -0.215 0.000 1.119 96 I CB 1.882 39.750 38.000 -0.220 0.000 1.289 96 I HN 0.442 nan 8.210 nan 0.000 0.438 97 A N 4.586 127.267 122.820 -0.231 0.000 2.318 97 A HA 0.520 4.840 4.320 0.001 0.000 0.317 97 A C -0.077 177.412 177.584 -0.158 0.000 1.159 97 A CA -0.515 51.400 52.037 -0.203 0.000 0.799 97 A CB 0.414 19.362 19.000 -0.086 0.000 1.194 97 A HN 0.794 nan 8.150 nan 0.000 0.479 98 H N 1.219 120.297 119.070 0.013 0.000 2.553 98 H HA 0.092 4.648 4.556 0.001 0.000 0.265 98 H C -0.040 175.305 175.328 0.028 0.000 0.964 98 H CA 1.039 57.098 56.048 0.018 0.000 1.156 98 H CB 0.179 29.950 29.762 0.015 0.000 1.411 98 H HN 0.865 nan 8.280 nan 0.000 0.558 99 N N -2.332 116.447 118.700 0.132 0.000 2.732 99 N HA 0.249 4.990 4.740 0.001 0.000 0.259 99 N C 1.143 176.709 175.510 0.093 0.000 1.402 99 N CA -0.276 52.840 53.050 0.111 0.000 0.829 99 N CB 0.572 39.132 38.487 0.122 0.000 1.495 99 N HN -0.148 nan 8.380 nan 0.000 0.511 100 G N -0.291 108.568 108.800 0.098 0.000 2.418 100 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 100 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 100 G C 0.820 175.777 174.900 0.095 0.000 1.158 100 G CA 0.453 45.603 45.100 0.083 0.000 0.771 100 G HN 0.504 nan 8.290 nan 0.000 0.545 101 F N 1.475 121.434 119.950 0.014 0.000 2.102 101 F HA -0.074 4.454 4.527 0.001 0.000 0.298 101 F C 2.275 178.080 175.800 0.008 0.000 1.105 101 F CA 1.956 59.963 58.000 0.011 0.000 1.239 101 F CB -0.113 38.894 39.000 0.011 0.000 0.991 101 F HN 0.212 nan 8.300 nan 0.000 0.474 102 D N 0.042 120.487 120.400 0.075 0.000 2.149 102 D HA -0.199 4.441 4.640 0.001 0.000 0.198 102 D C 2.226 178.470 176.300 -0.094 0.000 0.990 102 D CA 1.418 55.406 54.000 -0.021 0.000 0.839 102 D CB -0.277 40.547 40.800 0.040 0.000 0.948 102 D HN 0.340 nan 8.370 nan 0.000 0.460 103 A N -0.105 122.679 122.820 -0.060 0.000 1.902 103 A HA 0.002 4.323 4.320 0.001 0.000 0.217 103 A C 2.359 179.892 177.584 -0.085 0.000 1.181 103 A CA 1.985 53.990 52.037 -0.054 0.000 0.623 103 A CB -1.231 17.756 19.000 -0.020 0.000 0.818 103 A HN 0.354 nan 8.150 nan 0.000 0.443 104 G N -0.127 108.588 108.800 -0.141 0.000 2.402 104 G HA2 -0.116 3.845 3.960 0.001 0.000 0.216 104 G HA3 -0.116 3.845 3.960 0.001 0.000 0.216 104 G C 1.393 176.164 174.900 -0.215 0.000 1.162 104 G CA 1.092 46.090 45.100 -0.170 0.000 0.777 104 G HN 0.345 nan 8.290 nan 0.000 0.539 105 I N 0.961 121.329 120.570 -0.336 0.000 2.163 105 I HA -0.066 4.105 4.170 0.001 0.000 0.240 105 I C 2.582 178.628 176.117 -0.118 0.000 1.081 105 I CA 1.189 62.325 61.300 -0.273 0.000 1.353 105 I CB -0.992 36.796 38.000 -0.354 0.000 1.054 105 I HN 0.175 nan 8.210 nan 0.000 0.407 106 K N 0.139 120.489 120.400 -0.084 0.000 2.152 106 K HA -0.182 4.139 4.320 0.001 0.000 0.206 106 K C 1.985 178.625 176.600 0.065 0.000 1.048 106 K CA 0.854 57.143 56.287 0.005 0.000 0.933 106 K CB -0.221 32.275 32.500 -0.007 0.000 0.721 106 K HN 0.079 nan 8.250 nan 0.000 0.447 107 L N 0.682 121.912 121.223 0.012 0.000 2.127 107 L HA -0.195 4.146 4.340 0.001 0.000 0.211 107 L C 2.318 179.191 176.870 0.004 0.000 1.089 107 L CA 1.605 56.452 54.840 0.012 0.000 0.757 107 L CB -0.654 41.394 42.059 -0.019 0.000 0.899 107 L HN 0.081 nan 8.230 nan 0.000 0.434 108 S N -2.017 113.677 115.700 -0.010 0.000 2.387 108 S HA -0.107 4.364 4.470 0.001 0.000 0.221 108 S C 1.998 176.610 174.600 0.019 0.000 1.041 108 S CA 1.234 59.429 58.200 -0.008 0.000 0.959 108 S CB -0.216 62.967 63.200 -0.028 0.000 0.843 108 S HN 0.655 nan 8.310 nan 0.000 0.488 109 T N -1.523 113.055 114.554 0.039 0.000 2.985 109 T HA 0.078 4.429 4.350 0.001 0.000 0.266 109 T C 1.391 176.187 174.700 0.160 0.000 1.076 109 T CA 0.642 62.785 62.100 0.072 0.000 1.135 109 T CB -0.361 68.538 68.868 0.051 0.000 0.890 109 T HN 0.363 nan 8.240 nan 0.000 0.480 110 F N 1.830 121.767 119.950 -0.023 0.000 2.694 110 F HA 0.394 4.922 4.527 0.001 0.000 0.292 110 F C 0.402 176.199 175.800 -0.005 0.000 1.121 110 F CA -0.939 57.054 58.000 -0.012 0.000 1.352 110 F CB -0.054 38.937 39.000 -0.016 0.000 1.107 110 F HN 0.175 nan 8.300 nan 0.000 0.597 111 E N 1.952 122.119 120.200 -0.056 0.000 2.246 111 E HA -0.195 4.156 4.350 0.001 0.000 0.173 111 E C -2.338 174.104 176.600 -0.263 0.000 1.532 111 E CA -0.023 56.297 56.400 -0.133 0.000 0.672 111 E CB -1.420 28.218 29.700 -0.103 0.000 1.078 111 E HN 0.260 nan 8.360 nan 0.000 0.338 112 P HA 0.072 nan 4.420 nan 0.000 0.276 112 P C 0.344 177.567 177.300 -0.128 0.000 1.244 112 P CA 0.057 63.004 63.100 -0.256 0.000 0.801 112 P CB 1.344 33.002 31.700 -0.071 0.000 1.006 113 A N 2.675 125.439 122.820 -0.094 0.000 1.970 113 A HA 0.107 4.428 4.320 0.001 0.000 0.216 113 A C 1.180 178.735 177.584 -0.049 0.000 1.170 113 A CA 1.064 53.077 52.037 -0.039 0.000 0.645 113 A CB -0.501 18.516 19.000 0.028 0.000 0.816 113 A HN 0.557 nan 8.150 nan 0.000 0.447 114 I N -1.142 119.385 120.570 -0.072 0.000 2.647 114 I HA 0.416 4.587 4.170 0.001 0.000 0.295 114 I C -0.650 175.425 176.117 -0.070 0.000 1.078 114 I CA -0.339 60.902 61.300 -0.099 0.000 1.048 114 I CB 2.206 40.088 38.000 -0.198 0.000 1.239 114 I HN 0.203 nan 8.210 nan 0.000 0.421 115 M N 5.178 124.741 119.600 -0.061 0.000 2.190 115 M HA 0.392 4.873 4.480 0.001 0.000 0.312 115 M C -0.531 175.735 176.300 -0.058 0.000 0.990 115 M CA -0.454 54.822 55.300 -0.039 0.000 0.927 115 M CB 1.688 34.277 32.600 -0.018 0.000 1.571 115 M HN 0.717 nan 8.290 nan 0.000 0.427 116 T N 2.777 117.295 114.554 -0.060 0.000 2.817 116 T HA 0.548 4.899 4.350 0.001 0.000 0.293 116 T C -0.821 173.864 174.700 -0.025 0.000 0.964 116 T CA -0.761 61.302 62.100 -0.063 0.000 1.085 116 T CB 1.112 69.930 68.868 -0.083 0.000 0.921 116 T HN 0.583 nan 8.240 nan 0.000 0.502 117 L N 2.967 124.180 121.223 -0.017 0.000 2.372 117 L HA 0.526 4.867 4.340 0.001 0.000 0.273 117 L C -0.702 176.178 176.870 0.018 0.000 0.989 117 L CA -0.522 54.321 54.840 0.004 0.000 0.841 117 L CB 1.417 43.477 42.059 0.002 0.000 1.225 117 L HN 0.860 nan 8.230 nan 0.000 0.414 118 D N 3.220 123.640 120.400 0.033 0.000 2.390 118 D HA 0.170 4.811 4.640 0.001 0.000 0.249 118 D C 0.889 177.213 176.300 0.039 0.000 1.144 118 D CA 0.185 54.213 54.000 0.047 0.000 0.880 118 D CB 0.932 41.767 40.800 0.059 0.000 1.182 118 D HN 0.653 nan 8.370 nan 0.000 0.451 119 L N 2.306 123.553 121.223 0.040 0.000 2.592 119 L HA 0.091 4.432 4.340 0.001 0.000 0.227 119 L C 0.791 177.678 176.870 0.028 0.000 1.127 119 L CA 0.205 55.063 54.840 0.030 0.000 0.884 119 L CB 0.169 42.244 42.059 0.026 0.000 1.065 119 L HN 0.340 nan 8.230 nan 0.000 0.457 120 S N 0.071 115.791 115.700 0.034 0.000 2.588 120 S HA 0.343 4.813 4.470 0.001 0.000 0.245 120 S C 0.414 175.030 174.600 0.026 0.000 1.021 120 S CA -0.314 57.902 58.200 0.028 0.000 1.006 120 S CB 0.084 63.302 63.200 0.030 0.000 0.830 120 S HN 0.183 nan 8.310 nan 0.000 0.468 121 M N 3.219 122.836 119.600 0.029 0.000 2.143 121 M HA 0.215 4.696 4.480 0.001 0.000 0.348 121 M C -1.539 174.774 176.300 0.023 0.000 1.375 121 M CA -1.992 53.325 55.300 0.029 0.000 1.124 121 M CB 0.656 33.279 32.600 0.037 0.000 1.669 121 M HN -0.068 nan 8.290 nan 0.000 0.469 122 P HA -0.109 nan 4.420 nan 0.000 0.222 122 P C 0.336 177.645 177.300 0.016 0.000 1.147 122 P CA 1.320 64.428 63.100 0.014 0.000 0.790 122 P CB 0.162 31.867 31.700 0.009 0.000 0.780 123 K N -1.184 119.228 120.400 0.021 0.000 2.414 123 K HA 0.236 4.557 4.320 0.001 0.000 0.204 123 K C -0.180 176.438 176.600 0.030 0.000 1.026 123 K CA -0.309 55.992 56.287 0.024 0.000 1.108 123 K CB 0.440 32.955 32.500 0.024 0.000 0.855 123 K HN 0.010 nan 8.250 nan 0.000 0.517 124 L N 1.050 122.291 121.223 0.030 0.000 2.482 124 L HA 0.320 4.661 4.340 0.001 0.000 0.269 124 L C -1.729 175.156 176.870 0.025 0.000 0.967 124 L CA -0.643 54.217 54.840 0.032 0.000 0.851 124 L CB 1.685 43.767 42.059 0.039 0.000 1.242 124 L HN -0.126 nan 8.230 nan 0.000 0.404 125 D N 3.031 123.444 120.400 0.022 0.000 2.325 125 D HA 0.315 4.956 4.640 0.001 0.000 0.251 125 D C 1.266 177.575 176.300 0.016 0.000 1.196 125 D CA 0.614 54.624 54.000 0.017 0.000 0.866 125 D CB 1.922 42.730 40.800 0.014 0.000 1.101 125 D HN 0.750 nan 8.370 nan 0.000 0.476 126 G N 3.466 112.275 108.800 0.014 0.000 2.450 126 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 126 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 126 G C 1.386 176.291 174.900 0.008 0.000 1.130 126 G CA 0.286 45.394 45.100 0.012 0.000 0.760 126 G HN 0.503 nan 8.290 nan 0.000 0.557 127 L N 0.983 122.210 121.223 0.006 0.000 2.083 127 L HA -0.021 4.320 4.340 0.001 0.000 0.209 127 L C 2.315 179.188 176.870 0.006 0.000 1.083 127 L CA 1.423 56.265 54.840 0.004 0.000 0.752 127 L CB -0.636 41.424 42.059 0.002 0.000 0.899 127 L HN 0.102 nan 8.230 nan 0.000 0.433 128 D N -1.012 119.394 120.400 0.010 0.000 2.123 128 D HA -0.150 4.491 4.640 0.001 0.000 0.196 128 D C 2.388 178.695 176.300 0.012 0.000 0.992 128 D CA 1.124 55.132 54.000 0.013 0.000 0.833 128 D CB -0.081 40.730 40.800 0.018 0.000 0.954 128 D HN 0.121 nan 8.370 nan 0.000 0.455 129 V N 1.115 121.035 119.914 0.011 0.000 2.261 129 V HA -0.234 3.887 4.120 0.001 0.000 0.246 129 V C 2.487 178.583 176.094 0.003 0.000 1.047 129 V CA 1.302 63.606 62.300 0.007 0.000 1.015 129 V CB -0.402 31.425 31.823 0.007 0.000 0.642 129 V HN 0.203 nan 8.190 nan 0.000 0.446 130 I N -0.470 120.101 120.570 0.002 0.000 2.252 130 I HA -0.220 3.951 4.170 0.001 0.000 0.245 130 I C 2.688 178.805 176.117 0.001 0.000 1.102 130 I CA 1.533 62.833 61.300 -0.000 0.000 1.385 130 I CB -0.517 37.483 38.000 -0.001 0.000 1.064 130 I HN 0.169 nan 8.210 nan 0.000 0.414 131 R N 0.263 120.765 120.500 0.002 0.000 2.115 131 R HA -0.118 4.223 4.340 0.001 0.000 0.230 131 R C 2.595 178.897 176.300 0.004 0.000 1.111 131 R CA 1.462 57.564 56.100 0.003 0.000 0.976 131 R CB -0.363 29.940 30.300 0.004 0.000 0.870 131 R HN 0.260 nan 8.270 nan 0.000 0.445 132 S N 0.664 116.367 115.700 0.005 0.000 2.368 132 S HA -0.040 4.430 4.470 0.001 0.000 0.224 132 S C 1.883 176.484 174.600 0.002 0.000 1.029 132 S CA 0.880 59.084 58.200 0.006 0.000 0.988 132 S CB -0.082 63.123 63.200 0.008 0.000 0.838 132 S HN 0.197 nan 8.310 nan 0.000 0.462 133 L N 0.902 122.125 121.223 -0.001 0.000 2.042 133 L HA -0.089 4.251 4.340 0.001 0.000 0.210 133 L C 2.893 179.761 176.870 -0.003 0.000 1.076 133 L CA 1.735 56.572 54.840 -0.004 0.000 0.749 133 L CB -0.503 41.552 42.059 -0.006 0.000 0.893 133 L HN 0.320 nan 8.230 nan 0.000 0.432 134 R N -0.450 120.049 120.500 -0.002 0.000 2.066 134 R HA -0.173 4.168 4.340 0.001 0.000 0.232 134 R C 2.490 178.790 176.300 0.000 0.000 1.131 134 R CA 1.250 57.349 56.100 -0.001 0.000 0.955 134 R CB -0.167 30.133 30.300 -0.001 0.000 0.851 134 R HN 0.270 nan 8.270 nan 0.000 0.432 135 Q N 0.489 120.290 119.800 0.002 0.000 2.124 135 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 135 Q C 0.825 176.827 176.000 0.003 0.000 0.977 135 Q CA 1.346 57.151 55.803 0.003 0.000 0.850 135 Q CB -0.026 28.715 28.738 0.005 0.000 0.901 135 Q HN 0.408 nan 8.270 nan 0.000 0.429 136 N N 0.942 119.644 118.700 0.002 0.000 2.383 136 N HA -0.005 4.736 4.740 0.001 0.000 0.192 136 N C -0.457 175.053 175.510 -0.000 0.000 1.141 136 N CA 0.105 53.156 53.050 0.002 0.000 0.851 136 N CB 0.250 38.739 38.487 0.002 0.000 0.976 136 N HN 0.173 nan 8.380 nan 0.000 0.465 137 K N -0.050 120.350 120.400 -0.001 0.000 3.148 137 K HA -0.132 4.189 4.320 0.001 0.000 0.267 137 K C -0.673 175.925 176.600 -0.004 0.000 0.996 137 K CA 0.117 56.403 56.287 -0.002 0.000 0.737 137 K CB -1.683 30.816 32.500 -0.001 0.000 1.308 137 K HN -0.033 nan 8.250 nan 0.000 0.470 138 V N 1.008 120.919 119.914 -0.005 0.000 2.521 138 V HA 0.271 4.391 4.120 0.001 0.000 0.286 138 V C 1.036 177.125 176.094 -0.009 0.000 1.034 138 V CA 0.267 62.562 62.300 -0.008 0.000 1.045 138 V CB 1.029 32.846 31.823 -0.010 0.000 0.974 138 V HN 0.459 nan 8.190 nan 0.000 0.480 139 A N 3.988 126.803 122.820 -0.009 0.000 2.279 139 A HA 0.530 4.851 4.320 0.001 0.000 0.303 139 A C 0.705 178.281 177.584 -0.013 0.000 1.108 139 A CA -0.410 51.621 52.037 -0.010 0.000 0.830 139 A CB -0.221 18.774 19.000 -0.008 0.000 1.106 139 A HN 1.062 nan 8.150 nan 0.000 0.493 140 N N -0.130 118.562 118.700 -0.013 0.000 2.714 140 N HA -0.177 4.563 4.740 0.001 0.000 0.252 140 N C -0.467 175.031 175.510 -0.020 0.000 1.014 140 N CA 0.655 53.696 53.050 -0.016 0.000 0.735 140 N CB -1.068 37.408 38.487 -0.019 0.000 0.924 140 N HN 0.794 nan 8.380 nan 0.000 0.540 141 Q N 0.599 120.389 119.800 -0.017 0.000 2.392 141 Q HA 0.207 4.548 4.340 0.001 0.000 0.262 141 Q C -1.713 174.274 176.000 -0.022 0.000 1.003 141 Q CA -1.052 54.740 55.803 -0.018 0.000 0.888 141 Q CB 0.474 29.204 28.738 -0.014 0.000 1.260 141 Q HN 0.250 nan 8.270 nan 0.000 0.435 142 P HA 0.066 nan 4.420 nan 0.000 0.274 142 P C -1.064 176.219 177.300 -0.029 0.000 1.246 142 P CA -0.299 62.783 63.100 -0.031 0.000 0.795 142 P CB 0.750 32.430 31.700 -0.034 0.000 1.006 143 K N 1.425 121.804 120.400 -0.036 0.000 2.350 143 K HA 0.318 4.639 4.320 0.001 0.000 0.279 143 K C 0.188 176.759 176.600 -0.048 0.000 1.027 143 K CA -0.131 56.132 56.287 -0.039 0.000 0.969 143 K CB 0.293 32.765 32.500 -0.046 0.000 0.954 143 K HN 0.434 nan 8.250 nan 0.000 0.474 144 I N 3.909 124.457 120.570 -0.037 0.000 2.339 144 I HA 0.165 4.335 4.170 0.001 0.000 0.290 144 I C -0.436 175.656 176.117 -0.042 0.000 0.994 144 I CA -1.072 60.206 61.300 -0.037 0.000 1.191 144 I CB 1.134 39.123 38.000 -0.020 0.000 1.343 144 I HN 0.321 nan 8.210 nan 0.000 0.458 145 L N 8.252 129.437 121.223 -0.063 0.000 2.280 145 L HA 0.487 4.828 4.340 0.001 0.000 0.287 145 L C -0.674 176.168 176.870 -0.047 0.000 1.023 145 L CA -0.261 54.535 54.840 -0.074 0.000 0.819 145 L CB 1.508 43.482 42.059 -0.141 0.000 1.212 145 L HN 0.352 nan 8.230 nan 0.000 0.420 146 V N 6.300 126.212 119.914 -0.003 0.000 2.465 146 V HA 0.379 4.500 4.120 0.001 0.000 0.279 146 V C -0.392 175.719 176.094 0.028 0.000 1.045 146 V CA -0.411 61.901 62.300 0.020 0.000 0.938 146 V CB 1.911 33.758 31.823 0.041 0.000 0.986 146 V HN 0.539 nan 8.190 nan 0.000 0.467 147 V N 6.030 125.958 119.914 0.024 0.000 2.294 147 V HA 0.334 4.455 4.120 0.001 0.000 0.272 147 V C 0.364 176.506 176.094 0.080 0.000 1.027 147 V CA -0.173 62.153 62.300 0.043 0.000 0.823 147 V CB 1.288 33.142 31.823 0.053 0.000 1.030 147 V HN 0.870 nan 8.190 nan 0.000 0.457 148 S N 4.078 119.839 115.700 0.102 0.000 2.562 148 S HA 0.754 5.225 4.470 0.001 0.000 0.275 148 S C 0.593 175.244 174.600 0.086 0.000 1.281 148 S CA 0.283 58.534 58.200 0.084 0.000 1.045 148 S CB 1.432 64.684 63.200 0.086 0.000 0.962 148 S HN 0.856 nan 8.310 nan 0.000 0.503 149 G N 2.600 111.434 108.800 0.057 0.000 3.194 149 G HA2 0.351 4.312 3.960 0.001 0.000 0.160 149 G HA3 0.351 4.312 3.960 0.001 0.000 0.160 149 G C 0.785 175.705 174.900 0.033 0.000 1.267 149 G CA -0.537 44.593 45.100 0.049 0.000 0.962 149 G HN 0.669 nan 8.290 nan 0.000 0.612 150 L N 0.018 121.254 121.223 0.023 0.000 2.046 150 L HA 0.013 4.354 4.340 0.001 0.000 0.208 150 L C 0.980 177.855 176.870 0.007 0.000 1.077 150 L CA 0.772 55.620 54.840 0.014 0.000 0.747 150 L CB -0.191 41.874 42.059 0.010 0.000 0.896 150 L HN 0.254 nan 8.230 nan 0.000 0.432 151 D N 0.695 121.098 120.400 0.005 0.000 2.416 151 D HA -0.013 4.628 4.640 0.001 0.000 0.240 151 D C 0.970 177.263 176.300 -0.012 0.000 1.250 151 D CA 0.125 54.123 54.000 -0.003 0.000 0.967 151 D CB 0.736 41.535 40.800 -0.001 0.000 1.059 151 D HN -0.045 nan 8.370 nan 0.000 0.512 152 K N 2.530 122.919 120.400 -0.018 0.000 2.217 152 K HA -0.041 4.280 4.320 0.001 0.000 0.202 152 K C 1.611 178.182 176.600 -0.048 0.000 1.051 152 K CA 0.642 56.907 56.287 -0.037 0.000 0.952 152 K CB -0.212 32.268 32.500 -0.034 0.000 0.736 152 K HN 0.416 nan 8.250 nan 0.000 0.453 153 A N 1.615 124.414 122.820 -0.034 0.000 1.897 153 A HA -0.159 4.161 4.320 0.001 0.000 0.215 153 A C 2.219 179.782 177.584 -0.034 0.000 1.181 153 A CA 1.702 53.719 52.037 -0.034 0.000 0.620 153 A CB -0.273 18.713 19.000 -0.023 0.000 0.821 153 A HN 0.194 nan 8.150 nan 0.000 0.443 154 K N -0.056 120.328 120.400 -0.026 0.000 2.063 154 K HA -0.154 4.166 4.320 0.001 0.000 0.208 154 K C 1.757 178.337 176.600 -0.033 0.000 1.048 154 K CA 1.663 57.937 56.287 -0.022 0.000 0.928 154 K CB -0.629 31.865 32.500 -0.011 0.000 0.713 154 K HN 0.338 nan 8.250 nan 0.000 0.442 155 L N 1.087 122.281 121.223 -0.047 0.000 1.971 155 L HA -0.218 4.123 4.340 0.001 0.000 0.215 155 L C 2.344 179.147 176.870 -0.112 0.000 1.072 155 L CA 2.280 57.071 54.840 -0.081 0.000 0.758 155 L CB -1.231 40.759 42.059 -0.115 0.000 0.889 155 L HN 0.413 nan 8.230 nan 0.000 0.433 156 Q N -0.627 119.105 119.800 -0.114 0.000 2.084 156 Q HA -0.269 4.071 4.340 0.001 0.000 0.202 156 Q C 2.332 178.290 176.000 -0.069 0.000 0.978 156 Q CA 2.113 57.850 55.803 -0.109 0.000 0.844 156 Q CB -0.477 28.206 28.738 -0.090 0.000 0.898 156 Q HN 0.669 nan 8.270 nan 0.000 0.426 157 Q N -0.396 119.374 119.800 -0.050 0.000 2.061 157 Q HA -0.086 4.255 4.340 0.001 0.000 0.204 157 Q C 1.880 177.863 176.000 -0.027 0.000 0.984 157 Q CA 2.204 57.987 55.803 -0.032 0.000 0.846 157 Q CB -0.737 27.987 28.738 -0.024 0.000 0.902 157 Q HN 0.477 nan 8.270 nan 0.000 0.421 158 A N -0.831 121.972 122.820 -0.029 0.000 1.902 158 A HA -0.130 4.190 4.320 0.001 0.000 0.217 158 A C 2.264 179.838 177.584 -0.017 0.000 1.181 158 A CA 1.623 53.649 52.037 -0.018 0.000 0.623 158 A CB -0.818 18.175 19.000 -0.012 0.000 0.818 158 A HN 0.268 nan 8.150 nan 0.000 0.443 159 V N -0.099 119.796 119.914 -0.032 0.000 2.295 159 V HA -0.234 3.886 4.120 0.001 0.000 0.246 159 V C 2.723 178.808 176.094 -0.015 0.000 1.049 159 V CA 2.496 64.783 62.300 -0.021 0.000 1.024 159 V CB -1.369 30.420 31.823 -0.056 0.000 0.648 159 V HN 0.615 nan 8.190 nan 0.000 0.447 160 T N -0.473 114.067 114.554 -0.024 0.000 2.867 160 T HA -0.152 4.199 4.350 0.001 0.000 0.268 160 T C 1.568 176.262 174.700 -0.010 0.000 1.057 160 T CA 1.212 63.302 62.100 -0.017 0.000 1.136 160 T CB -0.230 68.626 68.868 -0.020 0.000 0.874 160 T HN 0.573 nan 8.240 nan 0.000 0.466 161 E N 0.226 120.420 120.200 -0.010 0.000 2.502 161 E HA 0.232 4.582 4.350 0.001 0.000 0.194 161 E C 1.415 178.013 176.600 -0.004 0.000 1.062 161 E CA 0.214 56.611 56.400 -0.006 0.000 0.867 161 E CB 0.178 29.874 29.700 -0.006 0.000 0.888 161 E HN 0.592 nan 8.360 nan 0.000 0.510 162 G N 0.901 109.699 108.800 -0.002 0.000 2.227 162 G HA2 -0.180 3.780 3.960 0.001 0.000 0.168 162 G HA3 -0.180 3.780 3.960 0.001 0.000 0.168 162 G C 0.380 175.281 174.900 0.002 0.000 1.006 162 G CA -0.267 44.833 45.100 0.000 0.000 0.684 162 G HN 0.379 nan 8.290 nan 0.000 0.489 163 A N 0.679 123.502 122.820 0.005 0.000 2.565 163 A HA 0.439 4.759 4.320 0.001 0.000 0.237 163 A C 1.250 178.845 177.584 0.019 0.000 1.053 163 A CA 1.109 53.152 52.037 0.010 0.000 0.755 163 A CB 0.205 19.215 19.000 0.018 0.000 0.980 163 A HN 0.282 nan 8.150 nan 0.000 0.506 164 D N 0.279 120.684 120.400 0.009 0.000 2.183 164 D HA -0.015 4.626 4.640 0.001 0.000 0.203 164 D C 0.079 176.390 176.300 0.019 0.000 0.969 164 D CA 1.401 55.405 54.000 0.006 0.000 0.842 164 D CB 0.339 41.131 40.800 -0.013 0.000 0.957 164 D HN 0.694 nan 8.370 nan 0.000 0.484 165 D N -2.000 118.415 120.400 0.025 0.000 2.713 165 D HA 0.217 4.857 4.640 0.001 0.000 0.306 165 D C -1.547 174.809 176.300 0.094 0.000 1.299 165 D CA -0.682 53.341 54.000 0.037 0.000 0.823 165 D CB 1.126 41.881 40.800 -0.074 0.000 1.353 165 D HN -0.030 nan 8.370 nan 0.000 0.447 166 Y N -0.548 119.710 120.300 -0.069 0.000 2.615 166 Y HA 0.797 5.347 4.550 0.001 0.000 0.341 166 Y C -1.981 173.860 175.900 -0.098 0.000 1.089 166 Y CA -1.269 56.787 58.100 -0.073 0.000 1.049 166 Y CB 1.328 39.762 38.460 -0.044 0.000 1.296 166 Y HN 0.284 nan 8.280 nan 0.000 0.470 167 L N 1.957 123.171 121.223 -0.015 0.000 2.580 167 L HA 0.460 4.801 4.340 0.001 0.000 0.266 167 L C -1.429 175.483 176.870 0.069 0.000 0.955 167 L CA -0.462 54.292 54.840 -0.142 0.000 0.886 167 L CB 2.137 43.971 42.059 -0.374 0.000 1.263 167 L HN 0.841 nan 8.230 nan 0.000 0.406 168 E N 4.096 124.385 120.200 0.148 0.000 2.313 168 E HA 0.281 4.631 4.350 0.001 0.000 0.276 168 E C -0.736 176.018 176.600 0.258 0.000 1.031 168 E CA -0.493 56.026 56.400 0.198 0.000 0.857 168 E CB 1.142 30.956 29.700 0.190 0.000 1.040 168 E HN 0.433 nan 8.360 nan 0.000 0.408 169 K N 3.559 124.102 120.400 0.238 0.000 2.185 169 K HA 0.260 4.581 4.320 0.001 0.000 0.271 169 K C -1.996 174.661 176.600 0.095 0.000 1.013 169 K CA -1.560 54.851 56.287 0.207 0.000 0.943 169 K CB 0.383 32.967 32.500 0.139 0.000 0.998 169 K HN 0.369 nan 8.250 nan 0.000 0.468 170 P HA 0.167 nan 4.420 nan 0.000 0.279 170 P C -1.064 176.240 177.300 0.006 0.000 1.239 170 P CA -0.301 62.754 63.100 -0.075 0.000 0.789 170 P CB 0.365 32.001 31.700 -0.106 0.000 0.933 171 F N -0.199 119.749 119.950 -0.004 0.000 2.579 171 F HA 0.628 5.155 4.527 0.001 0.000 0.324 171 F C -0.027 175.766 175.800 -0.012 0.000 1.058 171 F CA -1.340 56.653 58.000 -0.011 0.000 0.944 171 F CB 0.798 39.785 39.000 -0.022 0.000 1.245 171 F HN 0.196 nan 8.300 nan 0.000 0.477 172 D N -0.129 120.394 120.400 0.205 0.000 2.437 172 D HA 0.222 4.863 4.640 0.001 0.000 0.259 172 D C 0.203 176.641 176.300 0.229 0.000 1.118 172 D CA -0.598 53.475 54.000 0.121 0.000 1.017 172 D CB 0.346 41.183 40.800 0.062 0.000 1.120 172 D HN 0.477 nan 8.370 nan 0.000 0.541 173 N N 0.101 118.882 118.700 0.134 0.000 2.120 173 N HA -0.142 4.598 4.740 0.001 0.000 0.188 173 N C 0.897 176.466 175.510 0.097 0.000 1.024 173 N CA 1.110 54.238 53.050 0.131 0.000 0.852 173 N CB -0.363 38.171 38.487 0.078 0.000 1.003 173 N HN 0.473 nan 8.380 nan 0.000 0.424 174 D N 0.652 121.099 120.400 0.078 0.000 2.144 174 D HA -0.032 4.608 4.640 0.001 0.000 0.199 174 D C 1.791 178.108 176.300 0.028 0.000 0.984 174 D CA 1.053 55.087 54.000 0.057 0.000 0.834 174 D CB -0.274 40.559 40.800 0.054 0.000 0.955 174 D HN 0.259 nan 8.370 nan 0.000 0.465 175 A N 0.491 123.333 122.820 0.037 0.000 1.930 175 A HA -0.108 4.213 4.320 0.001 0.000 0.217 175 A C 2.108 179.612 177.584 -0.133 0.000 1.175 175 A CA 0.877 52.901 52.037 -0.021 0.000 0.627 175 A CB -0.650 18.368 19.000 0.031 0.000 0.815 175 A HN 0.254 nan 8.150 nan 0.000 0.443 176 L N -0.055 121.080 121.223 -0.146 0.000 1.989 176 L HA -0.133 4.207 4.340 0.001 0.000 0.211 176 L C 2.260 178.969 176.870 -0.268 0.000 1.071 176 L CA 1.854 56.507 54.840 -0.312 0.000 0.749 176 L CB -0.567 41.362 42.059 -0.216 0.000 0.890 176 L HN 0.396 nan 8.230 nan 0.000 0.431 177 L N -0.712 120.398 121.223 -0.188 0.000 2.093 177 L HA -0.189 4.151 4.340 0.001 0.000 0.208 177 L C 2.291 178.948 176.870 -0.354 0.000 1.085 177 L CA 1.140 55.797 54.840 -0.305 0.000 0.755 177 L CB -0.891 41.098 42.059 -0.116 0.000 0.904 177 L HN 0.297 nan 8.230 nan 0.000 0.435 178 D N -0.029 120.302 120.400 -0.115 0.000 2.104 178 D HA -0.168 4.472 4.640 0.001 0.000 0.194 178 D C 2.367 178.613 176.300 -0.090 0.000 0.994 178 D CA 1.075 55.060 54.000 -0.026 0.000 0.830 178 D CB -0.142 40.646 40.800 -0.021 0.000 0.959 178 D HN 0.161 nan 8.370 nan 0.000 0.452 179 R N 0.350 120.742 120.500 -0.179 0.000 2.075 179 R HA -0.044 4.297 4.340 0.001 0.000 0.232 179 R C 2.354 178.529 176.300 -0.210 0.000 1.126 179 R CA 0.362 56.341 56.100 -0.202 0.000 0.963 179 R CB -0.810 29.329 30.300 -0.269 0.000 0.858 179 R HN 0.280 nan 8.270 nan 0.000 0.435 180 I N 0.707 121.091 120.570 -0.311 0.000 2.163 180 I HA -0.257 3.913 4.170 0.001 0.000 0.243 180 I C 2.157 178.145 176.117 -0.216 0.000 1.085 180 I CA 1.634 62.694 61.300 -0.399 0.000 1.347 180 I CB -1.312 36.305 38.000 -0.637 0.000 1.044 180 I HN 0.281 nan 8.210 nan 0.000 0.408 181 H N 0.042 119.109 119.070 -0.005 0.000 2.387 181 H HA -0.152 4.405 4.556 0.001 0.000 0.299 181 H C 1.805 177.157 175.328 0.040 0.000 1.090 181 H CA 1.304 57.408 56.048 0.093 0.000 1.332 181 H CB -0.017 29.809 29.762 0.108 0.000 1.386 181 H HN 0.310 nan 8.280 nan 0.000 0.516 182 D N 0.238 120.694 120.400 0.093 0.000 2.178 182 D HA -0.089 4.552 4.640 0.001 0.000 0.202 182 D C 1.922 178.231 176.300 0.014 0.000 0.974 182 D CA 0.505 54.529 54.000 0.039 0.000 0.841 182 D CB -0.011 40.786 40.800 -0.006 0.000 0.953 182 D HN 0.284 nan 8.370 nan 0.000 0.478 183 L N 0.197 121.409 121.223 -0.019 0.000 2.083 183 L HA -0.095 4.245 4.340 0.001 0.000 0.209 183 L C 1.926 178.802 176.870 0.011 0.000 1.083 183 L CA 0.759 55.581 54.840 -0.030 0.000 0.752 183 L CB -0.291 41.717 42.059 -0.085 0.000 0.899 183 L HN 0.114 nan 8.230 nan 0.000 0.433 184 V N -4.185 115.765 119.914 0.059 0.000 3.577 184 V HA 0.227 4.347 4.120 0.001 0.000 0.294 184 V C 0.557 176.707 176.094 0.092 0.000 1.317 184 V CA -0.211 62.151 62.300 0.104 0.000 1.169 184 V CB -0.799 31.153 31.823 0.216 0.000 1.011 184 V HN 0.248 nan 8.190 nan 0.000 0.426 185 N N 0.000 118.741 118.700 0.069 0.000 1.763 185 N HA 0.000 4.741 4.740 0.001 0.000 0.220 185 N CA 0.000 53.080 53.050 0.051 0.000 0.885 185 N CB 0.000 38.518 38.487 0.052 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667