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 3nru_1_F DATA FIRST_RESID 31 DATA SEQUENCE AEVLLLDSKA QQXXXEWISS PPNGWEEISG LDENYTPIRT YQVcQVMEPN DATA SEQUENCE QNNWLRTNWI SKGNAQRIFV ELKFTLRDcN SLPXXXGTcK ETFNLYYYET DATA SEQUENCE DYDTGRNIRE NLYVKIDTIA ADEXXXXXXX XXXXXKLNTE VREIGPLSKK DATA SEQUENCE GFYLAFQDVG AcIALVSVKV YYKK 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.537 177.584 -0.078 0.000 1.274 31 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 31 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 32 E N 0.958 121.099 120.200 -0.097 0.000 2.197 32 E HA 0.542 4.889 4.350 -0.005 0.000 0.281 32 E C -1.400 175.090 176.600 -0.184 0.000 0.995 32 E CA -0.304 56.019 56.400 -0.129 0.000 0.808 32 E CB 1.428 31.058 29.700 -0.117 0.000 1.093 32 E HN 0.159 nan 8.360 nan 0.000 0.394 33 V N 6.075 125.789 119.914 -0.333 0.000 2.444 33 V HA 0.281 4.398 4.120 -0.005 0.000 0.294 33 V C 0.021 176.025 176.094 -0.150 0.000 1.022 33 V CA -0.753 61.345 62.300 -0.336 0.000 0.850 33 V CB 1.275 32.725 31.823 -0.622 0.000 0.992 33 V HN 0.684 nan 8.190 nan 0.000 0.426 34 L N 4.818 126.041 121.223 -0.000 0.000 2.397 34 L HA 0.357 4.694 4.340 -0.005 0.000 0.271 34 L C 0.920 177.881 176.870 0.152 0.000 1.148 34 L CA 0.115 55.025 54.840 0.118 0.000 0.825 34 L CB 0.918 43.028 42.059 0.085 0.000 1.117 34 L HN 0.608 nan 8.230 nan 0.000 0.456 35 L N 3.127 124.470 121.223 0.200 0.000 2.500 35 L HA 0.301 4.638 4.340 -0.005 0.000 0.219 35 L C -0.316 176.606 176.870 0.087 0.000 1.057 35 L CA 0.216 55.145 54.840 0.148 0.000 0.854 35 L CB 0.538 42.699 42.059 0.169 0.000 1.078 35 L HN 0.394 nan 8.230 nan 0.000 0.480 36 L N -0.201 121.100 121.223 0.131 0.000 2.482 36 L HA 0.542 4.879 4.340 -0.005 0.000 0.263 36 L C -2.067 174.918 176.870 0.191 0.000 0.957 36 L CA -0.209 54.713 54.840 0.138 0.000 0.836 36 L CB 2.076 44.195 42.059 0.100 0.000 1.324 36 L HN -0.174 nan 8.230 nan 0.000 0.406 37 D N 1.308 121.819 120.400 0.184 0.000 2.479 37 D HA 0.302 4.939 4.640 -0.005 0.000 0.246 37 D C 0.523 176.928 176.300 0.175 0.000 1.336 37 D CA 0.340 54.443 54.000 0.171 0.000 0.967 37 D CB 1.852 42.720 40.800 0.114 0.000 1.275 37 D HN 0.541 nan 8.370 nan 0.000 0.577 38 S N 3.294 119.120 115.700 0.209 0.000 2.515 38 S HA -0.055 4.412 4.470 -0.005 0.000 0.231 38 S C 1.343 175.979 174.600 0.060 0.000 0.987 38 S CA 0.365 58.655 58.200 0.151 0.000 0.936 38 S CB 0.055 63.354 63.200 0.165 0.000 0.766 38 S HN 0.333 nan 8.310 nan 0.000 0.528 39 K N 0.954 121.394 120.400 0.068 0.000 2.418 39 K HA 0.330 4.647 4.320 -0.005 0.000 0.195 39 K C 1.989 178.607 176.600 0.031 0.000 1.035 39 K CA 0.844 57.152 56.287 0.035 0.000 1.003 39 K CB -0.189 32.332 32.500 0.034 0.000 0.793 39 K HN 0.525 nan 8.250 nan 0.000 0.494 40 A N 1.038 123.886 122.820 0.047 0.000 1.881 40 A HA 0.064 4.381 4.320 -0.005 0.000 0.210 40 A C 1.745 179.354 177.584 0.042 0.000 1.239 40 A CA 2.313 54.375 52.037 0.043 0.000 0.629 40 A CB -0.363 18.668 19.000 0.053 0.000 0.906 40 A HN 0.269 nan 8.150 nan 0.000 0.460 41 Q N -2.530 117.305 119.800 0.058 0.000 1.936 41 Q HA -0.380 3.957 4.340 -0.005 0.000 0.357 41 Q C 0.653 176.688 176.000 0.058 0.000 0.853 41 Q CA 3.470 59.306 55.803 0.055 0.000 0.966 41 Q CB -1.763 26.982 28.738 0.012 0.000 2.301 41 Q HN 1.782 nan 8.270 nan 0.000 0.757 47 W N -0.556 120.876 121.300 0.219 0.000 2.509 47 W HA 0.786 5.443 4.660 -0.005 0.000 0.351 47 W C 0.255 176.807 176.519 0.055 0.000 1.107 47 W CA -1.176 56.202 57.345 0.055 0.000 1.264 47 W CB 0.949 30.296 29.460 -0.188 0.000 1.312 47 W HN 0.682 nan 8.180 nan 0.000 0.608 48 I N 1.755 122.468 120.570 0.239 0.000 2.365 48 I HA 0.275 4.442 4.170 -0.005 0.000 0.291 48 I C -0.096 176.093 176.117 0.120 0.000 1.004 48 I CA 0.360 61.748 61.300 0.146 0.000 1.311 48 I CB 0.608 38.651 38.000 0.072 0.000 1.401 48 I HN 0.146 nan 8.210 nan 0.000 0.491 49 S N 4.941 120.736 115.700 0.159 0.000 2.472 49 S HA 0.598 5.065 4.470 -0.005 0.000 0.303 49 S C -0.589 174.106 174.600 0.159 0.000 1.099 49 S CA -0.660 57.659 58.200 0.199 0.000 1.077 49 S CB 1.437 64.809 63.200 0.287 0.000 1.031 49 S HN 0.643 nan 8.310 nan 0.000 0.487 50 S N 3.630 119.441 115.700 0.185 0.000 2.779 50 S HA 0.531 4.998 4.470 -0.005 0.000 0.293 50 S C -2.865 171.853 174.600 0.198 0.000 1.150 50 S CA -1.595 56.680 58.200 0.126 0.000 1.057 50 S CB 0.791 63.999 63.200 0.014 0.000 1.021 50 S HN 0.425 nan 8.310 nan 0.000 0.485 51 P HA 0.281 nan 4.420 nan 0.000 0.274 51 P C -2.133 175.243 177.300 0.127 0.000 1.237 51 P CA -1.361 61.800 63.100 0.103 0.000 0.793 51 P CB 0.230 31.975 31.700 0.075 0.000 0.977 52 P HA -0.170 nan 4.420 nan 0.000 0.219 52 P C 0.836 178.205 177.300 0.115 0.000 1.146 52 P CA 1.575 64.743 63.100 0.114 0.000 0.808 52 P CB -0.250 31.499 31.700 0.082 0.000 0.779 53 N N -0.611 118.141 118.700 0.086 0.000 2.322 53 N HA 0.014 4.751 4.740 -0.005 0.000 0.194 53 N C 1.379 176.921 175.510 0.053 0.000 1.126 53 N CA 0.387 53.475 53.050 0.065 0.000 0.845 53 N CB -0.779 37.732 38.487 0.039 0.000 0.976 53 N HN 0.028 nan 8.380 nan 0.000 0.475 54 G N 0.469 109.320 108.800 0.085 0.000 2.583 54 G HA2 -0.009 3.948 3.960 -0.005 0.000 0.215 54 G HA3 -0.009 3.948 3.960 -0.005 0.000 0.215 54 G C -0.516 174.388 174.900 0.007 0.000 1.481 54 G CA -0.421 44.695 45.100 0.027 0.000 0.948 54 G HN 0.285 nan 8.290 nan 0.000 0.511 55 W N 2.463 123.818 121.300 0.092 0.000 2.446 55 W HA 0.417 5.073 4.660 -0.006 0.000 0.316 55 W C 0.053 176.676 176.519 0.173 0.000 1.376 55 W CA -0.287 57.135 57.345 0.128 0.000 1.300 55 W CB 0.491 30.044 29.460 0.154 0.000 1.351 55 W HN 0.126 nan 8.180 nan 0.000 0.530 56 E N 2.649 123.041 120.200 0.320 0.000 2.179 56 E HA 0.120 4.467 4.350 -0.005 0.000 0.275 56 E C -0.548 176.141 176.600 0.148 0.000 0.945 56 E CA -0.914 55.611 56.400 0.209 0.000 0.792 56 E CB 1.806 31.558 29.700 0.088 0.000 1.125 56 E HN 0.438 nan 8.360 nan 0.000 0.397 57 E N 3.047 123.249 120.200 0.003 0.000 2.290 57 E HA 0.221 4.568 4.350 -0.005 0.000 0.277 57 E C -0.707 175.765 176.600 -0.214 0.000 1.035 57 E CA -0.135 56.042 56.400 -0.372 0.000 0.873 57 E CB 0.508 29.898 29.700 -0.517 0.000 1.029 57 E HN 0.389 nan 8.360 nan 0.000 0.419 58 I N 2.890 123.325 120.570 -0.226 0.000 2.447 58 I HA 0.201 4.368 4.170 -0.005 0.000 0.287 58 I C -0.199 175.830 176.117 -0.148 0.000 1.023 58 I CA -0.526 60.694 61.300 -0.134 0.000 1.083 58 I CB 2.080 40.036 38.000 -0.073 0.000 1.245 58 I HN 0.284 nan 8.210 nan 0.000 0.434 59 S N 2.783 118.413 115.700 -0.116 0.000 2.621 59 S HA 0.944 5.411 4.470 -0.005 0.000 0.302 59 S C 0.052 174.613 174.600 -0.065 0.000 1.093 59 S CA -0.526 57.612 58.200 -0.104 0.000 1.017 59 S CB 2.207 65.345 63.200 -0.103 0.000 1.077 59 S HN 0.890 nan 8.310 nan 0.000 0.517 60 G N 0.182 108.948 108.800 -0.055 0.000 2.650 60 G HA2 0.645 4.602 3.960 -0.005 0.000 0.310 60 G HA3 0.645 4.602 3.960 -0.005 0.000 0.310 60 G C -2.236 172.648 174.900 -0.027 0.000 1.270 60 G CA -0.643 44.435 45.100 -0.036 0.000 0.810 60 G HN 0.591 nan 8.290 nan 0.000 0.493 61 L N 1.134 122.343 121.223 -0.024 0.000 2.408 61 L HA 0.413 4.750 4.340 -0.005 0.000 0.268 61 L C -0.749 176.081 176.870 -0.066 0.000 0.986 61 L CA -1.087 53.740 54.840 -0.022 0.000 0.820 61 L CB 2.369 44.442 42.059 0.023 0.000 1.303 61 L HN 0.833 nan 8.230 nan 0.000 0.411 62 D N 0.809 121.161 120.400 -0.080 0.000 2.447 62 D HA 0.014 4.651 4.640 -0.005 0.000 0.265 62 D C 0.921 177.089 176.300 -0.220 0.000 1.250 62 D CA -0.444 53.487 54.000 -0.114 0.000 1.046 62 D CB 0.500 41.252 40.800 -0.080 0.000 1.095 62 D HN 0.593 nan 8.370 nan 0.000 0.555 63 E N -0.016 120.056 120.200 -0.212 0.000 2.333 63 E HA -0.213 4.134 4.350 -0.005 0.000 0.198 63 E C 0.132 176.485 176.600 -0.412 0.000 1.007 63 E CA 0.865 57.085 56.400 -0.299 0.000 0.845 63 E CB -0.552 29.044 29.700 -0.173 0.000 0.766 63 E HN 0.438 nan 8.360 nan 0.000 0.507 64 N N -0.027 118.508 118.700 -0.274 0.000 2.280 64 N HA 0.002 4.739 4.740 -0.005 0.000 0.192 64 N C -0.402 175.105 175.510 -0.004 0.000 1.109 64 N CA 0.206 53.176 53.050 -0.134 0.000 0.855 64 N CB -0.003 38.463 38.487 -0.034 0.000 0.974 64 N HN 0.113 nan 8.380 nan 0.000 0.482 65 Y N -1.023 119.270 120.300 -0.011 0.000 4.729 65 Y HA -0.253 4.294 4.550 -0.004 0.000 0.239 65 Y C 0.086 175.978 175.900 -0.013 0.000 1.043 65 Y CA 0.326 58.418 58.100 -0.012 0.000 2.045 65 Y CB -2.782 35.672 38.460 -0.010 0.000 1.599 65 Y HN -0.131 nan 8.280 nan 0.000 0.655 66 T N 2.605 117.198 114.554 0.066 0.000 2.851 66 T HA 0.308 4.655 4.350 -0.005 0.000 0.298 66 T C -2.144 172.566 174.700 0.016 0.000 0.977 66 T CA -1.072 61.050 62.100 0.037 0.000 1.126 66 T CB 1.083 69.957 68.868 0.012 0.000 0.916 66 T HN -0.154 nan 8.240 nan 0.000 0.529 67 P HA 0.201 nan 4.420 nan 0.000 0.267 67 P C -0.600 176.685 177.300 -0.026 0.000 1.209 67 P CA 0.001 63.097 63.100 -0.007 0.000 0.763 67 P CB 0.163 31.857 31.700 -0.010 0.000 0.816 68 I N 4.619 125.166 120.570 -0.039 0.000 2.330 68 I HA 0.334 4.501 4.170 -0.005 0.000 0.289 68 I C 0.754 176.821 176.117 -0.084 0.000 1.001 68 I CA -0.538 60.731 61.300 -0.051 0.000 1.193 68 I CB 1.049 39.022 38.000 -0.046 0.000 1.345 68 I HN 0.097 nan 8.210 nan 0.000 0.461 69 R N 4.397 124.831 120.500 -0.109 0.000 2.338 69 R HA 0.585 4.922 4.340 -0.005 0.000 0.317 69 R C -0.358 175.826 176.300 -0.194 0.000 0.968 69 R CA -0.581 55.404 56.100 -0.193 0.000 0.849 69 R CB 1.910 32.069 30.300 -0.236 0.000 1.128 69 R HN 0.686 nan 8.270 nan 0.000 0.448 70 T N -0.787 113.618 114.554 -0.250 0.000 2.906 70 T HA 0.494 4.841 4.350 -0.005 0.000 0.295 70 T C -0.954 173.561 174.700 -0.309 0.000 1.075 70 T CA -0.764 61.240 62.100 -0.160 0.000 1.005 70 T CB 1.181 70.016 68.868 -0.054 0.000 1.136 70 T HN 0.396 nan 8.240 nan 0.000 0.498 71 Y N 0.828 121.141 120.300 0.023 0.000 2.341 71 Y HA 0.537 5.084 4.550 -0.005 0.000 0.338 71 Y C 0.544 176.631 175.900 0.311 0.000 0.965 71 Y CA -0.758 57.437 58.100 0.158 0.000 1.108 71 Y CB 2.002 40.547 38.460 0.142 0.000 1.180 71 Y HN 0.592 nan 8.280 nan 0.000 0.458 72 Q N 2.196 122.206 119.800 0.351 0.000 2.413 72 Q HA 0.802 5.139 4.340 -0.005 0.000 0.276 72 Q C -1.591 174.375 176.000 -0.057 0.000 1.099 72 Q CA -1.250 54.636 55.803 0.139 0.000 0.814 72 Q CB 3.635 32.397 28.738 0.040 0.000 1.379 72 Q HN 0.491 nan 8.270 nan 0.000 0.436 73 V N 0.574 120.291 119.914 -0.327 0.000 2.817 73 V HA 0.438 4.555 4.120 -0.005 0.000 0.303 73 V C -1.779 174.110 176.094 -0.342 0.000 1.151 73 V CA -0.359 61.651 62.300 -0.483 0.000 0.929 73 V CB 2.028 33.193 31.823 -1.098 0.000 1.030 73 V HN 1.012 nan 8.190 nan 0.000 0.427 74 c N 6.844 125.310 118.600 -0.223 0.000 3.235 74 c HA 0.387 4.954 4.570 -0.005 0.000 0.198 74 c C -0.181 173.844 174.090 -0.108 0.000 1.527 74 c CA -0.422 55.820 56.329 -0.145 0.000 1.167 74 c CB 0.142 42.596 42.510 -0.094 0.000 1.938 74 c HN 0.847 nan 8.230 nan 0.000 0.593 75 Q N 1.624 121.351 119.800 -0.122 0.000 3.135 75 Q HA 0.106 4.443 4.340 -0.005 0.000 0.344 75 Q C 1.363 177.328 176.000 -0.059 0.000 1.321 75 Q CA 0.054 55.809 55.803 -0.080 0.000 1.050 75 Q CB 0.795 29.485 28.738 -0.080 0.000 1.498 75 Q HN 0.825 nan 8.270 nan 0.000 0.503 76 V N -2.868 117.017 119.914 -0.048 0.000 3.129 76 V HA 0.015 4.132 4.120 -0.005 0.000 0.259 76 V C 1.412 177.495 176.094 -0.019 0.000 1.116 76 V CA 0.693 62.975 62.300 -0.030 0.000 1.127 76 V CB -0.250 31.559 31.823 -0.024 0.000 0.742 76 V HN 0.335 nan 8.190 nan 0.000 0.474 77 M N 0.750 120.339 119.600 -0.020 0.000 2.505 77 M HA 0.421 4.898 4.480 -0.005 0.000 0.230 77 M C 0.123 176.416 176.300 -0.010 0.000 1.153 77 M CA 0.553 55.845 55.300 -0.013 0.000 0.997 77 M CB -0.615 31.978 32.600 -0.012 0.000 1.606 77 M HN 0.512 nan 8.290 nan 0.000 0.481 78 E N 1.497 121.689 120.200 -0.012 0.000 2.292 78 E HA 0.419 4.766 4.350 -0.005 0.000 0.272 78 E C -2.404 174.194 176.600 -0.004 0.000 0.881 78 E CA -1.619 54.776 56.400 -0.008 0.000 0.754 78 E CB 3.040 32.734 29.700 -0.011 0.000 1.201 78 E HN 0.022 nan 8.360 nan 0.000 0.425 79 P HA 0.163 nan 4.420 nan 0.000 0.276 79 P C -0.471 176.836 177.300 0.012 0.000 1.261 79 P CA -0.382 62.723 63.100 0.007 0.000 0.800 79 P CB 0.513 32.218 31.700 0.009 0.000 1.066 80 N N -1.252 117.460 118.700 0.019 0.000 2.738 80 N HA -0.126 4.611 4.740 -0.005 0.000 0.249 80 N C -0.422 175.109 175.510 0.034 0.000 1.047 80 N CA 0.760 53.827 53.050 0.028 0.000 0.707 80 N CB -1.207 37.296 38.487 0.027 0.000 0.937 80 N HN 0.507 nan 8.380 nan 0.000 0.545 81 Q N 0.713 120.529 119.800 0.027 0.000 2.296 81 Q HA 0.249 4.586 4.340 -0.005 0.000 0.262 81 Q C 0.454 176.490 176.000 0.060 0.000 0.981 81 Q CA 0.227 56.046 55.803 0.025 0.000 0.905 81 Q CB 0.797 29.529 28.738 -0.010 0.000 1.186 81 Q HN 0.295 nan 8.270 nan 0.000 0.399 82 N N 3.317 122.076 118.700 0.097 0.000 2.750 82 N HA 0.107 4.844 4.740 -0.005 0.000 0.253 82 N C -1.535 174.146 175.510 0.285 0.000 1.408 82 N CA -0.218 52.947 53.050 0.192 0.000 0.780 82 N CB 0.399 39.019 38.487 0.223 0.000 1.191 82 N HN 0.286 nan 8.380 nan 0.000 0.511 83 N N 1.607 120.426 118.700 0.198 0.000 2.437 83 N HA 0.255 4.992 4.740 -0.005 0.000 0.259 83 N C -1.025 174.761 175.510 0.460 0.000 0.983 83 N CA -0.124 53.091 53.050 0.275 0.000 0.937 83 N CB 0.790 39.281 38.487 0.005 0.000 1.122 83 N HN 0.325 nan 8.380 nan 0.000 0.499 84 W N 1.892 123.363 121.300 0.286 0.000 2.606 84 W HA 0.555 5.212 4.660 -0.004 0.000 0.332 84 W C -0.207 176.355 176.519 0.072 0.000 1.052 84 W CA -0.688 56.740 57.345 0.139 0.000 1.223 84 W CB 1.050 30.446 29.460 -0.106 0.000 1.383 84 W HN 0.232 nan 8.180 nan 0.000 0.524 85 L N 3.852 125.052 121.223 -0.039 0.000 2.409 85 L HA 0.596 4.933 4.340 -0.005 0.000 0.272 85 L C -0.730 176.035 176.870 -0.175 0.000 0.980 85 L CA -0.940 53.782 54.840 -0.197 0.000 0.826 85 L CB 1.468 43.098 42.059 -0.716 0.000 1.268 85 L HN 0.456 nan 8.230 nan 0.000 0.407 86 R N 2.445 122.845 120.500 -0.166 0.000 2.562 86 R HA 0.591 4.928 4.340 -0.005 0.000 0.298 86 R C -0.466 175.590 176.300 -0.406 0.000 0.961 86 R CA -0.159 55.781 56.100 -0.265 0.000 0.881 86 R CB 1.559 31.740 30.300 -0.198 0.000 1.159 86 R HN 0.867 nan 8.270 nan 0.000 0.450 87 T N 0.964 115.115 114.554 -0.672 0.000 2.766 87 T HA 0.175 4.522 4.350 -0.005 0.000 0.295 87 T C 0.496 174.964 174.700 -0.386 0.000 1.024 87 T CA -0.658 60.739 62.100 -1.171 0.000 1.018 87 T CB 0.494 68.726 68.868 -1.060 0.000 1.002 87 T HN 0.493 nan 8.240 nan 0.000 0.532 88 N N -0.259 118.296 118.700 -0.242 0.000 2.399 88 N HA 0.101 4.838 4.740 -0.005 0.000 0.250 88 N C -0.451 175.151 175.510 0.153 0.000 1.272 88 N CA -0.483 52.664 53.050 0.161 0.000 0.928 88 N CB 0.038 38.680 38.487 0.258 0.000 1.158 88 N HN 0.838 nan 8.380 nan 0.000 0.463 89 W N 1.236 122.554 121.300 0.030 0.000 2.257 89 W HA 0.171 4.828 4.660 -0.005 0.000 0.337 89 W C -0.371 175.956 176.519 -0.321 0.000 1.321 89 W CA 0.134 57.270 57.345 -0.350 0.000 1.267 89 W CB 0.083 29.362 29.460 -0.302 0.000 1.187 89 W HN 0.297 nan 8.180 nan 0.000 0.565 90 I N 6.424 126.258 120.570 -1.227 0.000 2.389 90 I HA 0.085 4.252 4.170 -0.005 0.000 0.288 90 I C 0.269 175.505 176.117 -1.468 0.000 0.999 90 I CA -0.884 59.745 61.300 -1.119 0.000 1.129 90 I CB 1.438 38.709 38.000 -1.215 0.000 1.288 90 I HN 0.297 nan 8.210 nan 0.000 0.444 91 S N 4.747 119.854 115.700 -0.988 0.000 2.531 91 S HA 0.096 4.563 4.470 -0.005 0.000 0.279 91 S C 1.231 175.643 174.600 -0.313 0.000 1.305 91 S CA -0.473 57.307 58.200 -0.700 0.000 1.058 91 S CB 0.585 63.674 63.200 -0.185 0.000 0.899 91 S HN 0.783 nan 8.310 nan 0.000 0.493 92 K N 4.504 124.784 120.400 -0.200 0.000 2.296 92 K HA 0.253 4.570 4.320 -0.005 0.000 0.200 92 K C 1.377 177.909 176.600 -0.114 0.000 1.048 92 K CA 0.718 56.959 56.287 -0.076 0.000 0.966 92 K CB -0.716 31.731 32.500 -0.088 0.000 0.754 92 K HN 0.845 nan 8.250 nan 0.000 0.466 93 G N 1.992 110.749 108.800 -0.072 0.000 2.591 93 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.298 93 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.298 93 G C 0.100 174.927 174.900 -0.122 0.000 1.195 93 G CA 0.361 45.441 45.100 -0.034 0.000 0.989 93 G HN 0.426 nan 8.290 nan 0.000 0.551 94 N N 2.399 121.005 118.700 -0.157 0.000 2.295 94 N HA 0.413 5.150 4.740 -0.005 0.000 0.221 94 N C 0.760 175.938 175.510 -0.553 0.000 1.129 94 N CA 0.707 53.635 53.050 -0.204 0.000 0.836 94 N CB 0.474 38.967 38.487 0.010 0.000 1.040 94 N HN 0.898 nan 8.380 nan 0.000 0.494 95 A N 0.441 122.708 122.820 -0.922 0.000 2.388 95 A HA 0.194 4.511 4.320 -0.005 0.000 0.257 95 A C 1.054 178.364 177.584 -0.457 0.000 1.095 95 A CA -0.072 51.319 52.037 -1.076 0.000 0.791 95 A CB 0.996 19.445 19.000 -0.917 0.000 1.029 95 A HN 0.093 nan 8.150 nan 0.000 0.489 96 Q N 1.302 120.916 119.800 -0.310 0.000 2.304 96 Q HA 0.143 4.480 4.340 -0.005 0.000 0.199 96 Q C 0.126 175.990 176.000 -0.226 0.000 0.997 96 Q CA 0.449 56.130 55.803 -0.203 0.000 0.846 96 Q CB -0.206 28.461 28.738 -0.119 0.000 1.004 96 Q HN 0.785 nan 8.270 nan 0.000 0.555 97 R N 0.860 121.241 120.500 -0.199 0.000 2.390 97 R HA 0.447 4.784 4.340 -0.005 0.000 0.291 97 R C -0.256 175.832 176.300 -0.354 0.000 1.070 97 R CA -0.025 55.891 56.100 -0.307 0.000 1.014 97 R CB 0.569 30.675 30.300 -0.323 0.000 1.007 97 R HN 0.230 nan 8.270 nan 0.000 0.466 98 I N 3.428 123.709 120.570 -0.482 0.000 2.433 98 I HA 0.301 4.468 4.170 -0.005 0.000 0.292 98 I C -0.623 175.138 176.117 -0.594 0.000 1.001 98 I CA -0.623 60.436 61.300 -0.402 0.000 1.119 98 I CB 1.263 39.049 38.000 -0.357 0.000 1.289 98 I HN 0.345 nan 8.210 nan 0.000 0.438 99 F N 5.159 124.875 119.950 -0.390 0.000 2.422 99 F HA 0.559 5.083 4.527 -0.004 0.000 0.333 99 F C 0.017 175.480 175.800 -0.562 0.000 1.095 99 F CA -0.811 56.860 58.000 -0.548 0.000 1.038 99 F CB 1.620 40.120 39.000 -0.834 0.000 1.156 99 F HN -0.021 nan 8.300 nan 0.000 0.483 100 V N 2.385 122.244 119.914 -0.091 0.000 2.407 100 V HA 0.286 4.403 4.120 -0.005 0.000 0.291 100 V C -0.542 175.663 176.094 0.184 0.000 1.018 100 V CA -0.862 61.469 62.300 0.052 0.000 0.842 100 V CB 1.493 33.352 31.823 0.059 0.000 0.996 100 V HN 0.752 nan 8.190 nan 0.000 0.426 101 E N 5.386 125.773 120.200 0.312 0.000 2.133 101 E HA 0.599 4.946 4.350 -0.005 0.000 0.274 101 E C -1.540 175.243 176.600 0.304 0.000 0.930 101 E CA -0.589 56.009 56.400 0.329 0.000 0.770 101 E CB 1.367 31.305 29.700 0.396 0.000 1.104 101 E HN 0.625 nan 8.360 nan 0.000 0.403 102 L N 4.430 125.840 121.223 0.312 0.000 2.313 102 L HA 0.507 4.844 4.340 -0.005 0.000 0.283 102 L C -0.205 176.914 176.870 0.415 0.000 1.013 102 L CA -0.815 54.244 54.840 0.364 0.000 0.816 102 L CB 1.593 43.898 42.059 0.410 0.000 1.236 102 L HN 0.345 nan 8.230 nan 0.000 0.419 103 K N 4.380 124.981 120.400 0.335 0.000 2.244 103 K HA 0.749 5.066 4.320 -0.005 0.000 0.260 103 K C -1.185 175.609 176.600 0.324 0.000 0.951 103 K CA -0.501 55.927 56.287 0.235 0.000 0.826 103 K CB 1.978 34.545 32.500 0.112 0.000 1.108 103 K HN 0.452 nan 8.250 nan 0.000 0.433 104 F N -1.834 118.179 119.950 0.105 0.000 2.703 104 F HA 0.386 4.911 4.527 -0.003 0.000 0.308 104 F C -0.631 175.224 175.800 0.092 0.000 1.126 104 F CA -1.140 56.920 58.000 0.101 0.000 0.959 104 F CB 1.012 40.108 39.000 0.160 0.000 1.297 104 F HN 0.395 nan 8.300 nan 0.000 0.441 105 T N 0.956 115.620 114.554 0.183 0.000 2.928 105 T HA 0.770 5.117 4.350 -0.005 0.000 0.284 105 T C -1.159 173.704 174.700 0.271 0.000 1.008 105 T CA -0.753 61.415 62.100 0.112 0.000 1.057 105 T CB 1.914 70.818 68.868 0.060 0.000 1.018 105 T HN 1.036 nan 8.240 nan 0.000 0.493 106 L N 1.428 122.779 121.223 0.213 0.000 2.596 106 L HA 0.451 4.788 4.340 -0.005 0.000 0.265 106 L C -0.295 176.655 176.870 0.133 0.000 0.962 106 L CA -0.752 54.231 54.840 0.238 0.000 0.891 106 L CB 1.633 43.944 42.059 0.420 0.000 1.248 106 L HN 0.704 nan 8.230 nan 0.000 0.410 107 R N 2.081 122.633 120.500 0.087 0.000 2.539 107 R HA 0.209 4.546 4.340 -0.005 0.000 0.275 107 R C -0.802 175.530 176.300 0.053 0.000 1.077 107 R CA -0.747 55.386 56.100 0.054 0.000 1.097 107 R CB 0.639 30.957 30.300 0.031 0.000 1.018 107 R HN 0.478 nan 8.270 nan 0.000 0.483 108 D N 0.666 121.090 120.400 0.040 0.000 2.458 108 D HA -0.023 4.614 4.640 -0.005 0.000 0.243 108 D C 0.723 177.039 176.300 0.028 0.000 1.146 108 D CA -0.033 53.988 54.000 0.035 0.000 0.877 108 D CB 0.725 41.541 40.800 0.026 0.000 1.176 108 D HN 0.471 nan 8.370 nan 0.000 0.461 109 c N 2.286 120.903 118.600 0.028 0.000 2.419 109 c HA -0.095 4.472 4.570 -0.005 0.000 0.283 109 c C 2.226 176.325 174.090 0.015 0.000 1.373 109 c CA 0.023 56.364 56.329 0.020 0.000 1.781 109 c CB -0.759 41.764 42.510 0.021 0.000 1.886 109 c HN 0.632 nan 8.230 nan 0.000 0.520 110 N N 1.584 120.293 118.700 0.016 0.000 2.120 110 N HA -0.109 4.628 4.740 -0.005 0.000 0.188 110 N C 1.932 177.448 175.510 0.010 0.000 1.024 110 N CA 1.936 54.994 53.050 0.012 0.000 0.852 110 N CB -0.531 37.964 38.487 0.012 0.000 1.003 110 N HN 0.677 nan 8.380 nan 0.000 0.424 111 S N 0.001 115.707 115.700 0.011 0.000 2.522 111 S HA 0.065 4.532 4.470 -0.005 0.000 0.227 111 S C 0.890 175.493 174.600 0.005 0.000 0.986 111 S CA 0.070 58.275 58.200 0.008 0.000 0.929 111 S CB -0.258 62.948 63.200 0.009 0.000 0.769 111 S HN 0.123 nan 8.310 nan 0.000 0.529 112 L N 3.074 124.300 121.223 0.005 0.000 2.292 112 L HA 0.513 4.850 4.340 -0.005 0.000 0.284 112 L C -1.886 174.985 176.870 0.001 0.000 1.065 112 L CA -1.891 52.950 54.840 0.002 0.000 0.806 112 L CB 0.690 42.750 42.059 0.001 0.000 1.175 112 L HN 0.152 nan 8.230 nan 0.000 0.431 118 T N -1.660 112.899 114.554 0.009 0.000 3.268 118 T HA 0.410 4.757 4.350 -0.005 0.000 0.258 118 T C 0.370 175.076 174.700 0.011 0.000 0.966 118 T CA -0.054 62.053 62.100 0.011 0.000 0.952 118 T CB -0.524 68.352 68.868 0.012 0.000 1.132 118 T HN 0.835 nan 8.240 nan 0.000 0.536 119 c N 3.012 121.618 118.600 0.010 0.000 2.593 119 c HA 0.582 5.149 4.570 -0.005 0.000 0.409 119 c C 0.056 174.158 174.090 0.020 0.000 1.304 119 c CA -0.420 55.915 56.329 0.011 0.000 2.007 119 c CB -0.450 42.065 42.510 0.010 0.000 2.614 119 c HN 0.526 nan 8.230 nan 0.000 0.585 120 K N 4.124 124.539 120.400 0.025 0.000 2.281 120 K HA 0.394 4.711 4.320 -0.005 0.000 0.242 120 K C -0.082 176.552 176.600 0.057 0.000 0.971 120 K CA -0.413 55.898 56.287 0.040 0.000 0.834 120 K CB 1.332 33.859 32.500 0.045 0.000 1.181 120 K HN 0.714 nan 8.250 nan 0.000 0.435 121 E N 0.387 120.629 120.200 0.069 0.000 2.734 121 E HA 0.071 4.418 4.350 -0.005 0.000 0.211 121 E C -0.480 176.194 176.600 0.123 0.000 0.991 121 E CA -0.089 56.368 56.400 0.095 0.000 1.065 121 E CB 1.080 30.828 29.700 0.079 0.000 1.047 121 E HN 0.709 nan 8.360 nan 0.000 0.470 122 T N -1.918 112.704 114.554 0.114 0.000 2.841 122 T HA 0.677 5.024 4.350 -0.005 0.000 0.296 122 T C -0.672 174.135 174.700 0.178 0.000 1.166 122 T CA -0.972 61.183 62.100 0.093 0.000 1.007 122 T CB 1.453 70.324 68.868 0.004 0.000 1.253 122 T HN 0.098 nan 8.240 nan 0.000 0.511 123 F N -0.826 119.106 119.950 -0.029 0.000 2.650 123 F HA 0.812 5.336 4.527 -0.006 0.000 0.320 123 F C -1.167 174.624 175.800 -0.015 0.000 1.091 123 F CA -1.303 56.695 58.000 -0.004 0.000 0.962 123 F CB 1.314 40.344 39.000 0.050 0.000 1.363 123 F HN 0.492 nan 8.300 nan 0.000 0.482 124 N N 1.566 120.335 118.700 0.115 0.000 2.362 124 N HA 0.482 5.219 4.740 -0.005 0.000 0.298 124 N C -1.843 173.700 175.510 0.056 0.000 1.048 124 N CA -0.478 52.551 53.050 -0.035 0.000 0.858 124 N CB 2.475 40.993 38.487 0.052 0.000 1.218 124 N HN 0.735 nan 8.380 nan 0.000 0.488 125 L N 2.809 123.963 121.223 -0.115 0.000 2.287 125 L HA 0.485 4.822 4.340 -0.005 0.000 0.287 125 L C -1.433 175.373 176.870 -0.105 0.000 1.022 125 L CA -0.323 54.507 54.840 -0.016 0.000 0.814 125 L CB 0.152 42.199 42.059 -0.021 0.000 1.217 125 L HN 0.401 nan 8.230 nan 0.000 0.420 126 Y N 4.446 124.745 120.300 -0.002 0.000 2.630 126 Y HA 0.676 5.223 4.550 -0.005 0.000 0.337 126 Y C -0.719 175.410 175.900 0.382 0.000 1.051 126 Y CA -0.368 57.858 58.100 0.211 0.000 1.121 126 Y CB 1.885 40.511 38.460 0.276 0.000 1.299 126 Y HN 0.603 nan 8.280 nan 0.000 0.498 127 Y N -0.668 119.910 120.300 0.464 0.000 2.581 127 Y HA 0.656 5.203 4.550 -0.005 0.000 0.337 127 Y C -2.411 173.640 175.900 0.252 0.000 1.108 127 Y CA -1.648 56.676 58.100 0.374 0.000 1.033 127 Y CB 1.706 40.262 38.460 0.160 0.000 1.318 127 Y HN 0.552 nan 8.280 nan 0.000 0.459 128 Y N 3.115 123.282 120.300 -0.223 0.000 2.331 128 Y HA 0.368 4.915 4.550 -0.005 0.000 0.326 128 Y C -1.193 174.632 175.900 -0.126 0.000 1.020 128 Y CA -1.214 56.582 58.100 -0.507 0.000 1.136 128 Y CB 1.552 39.394 38.460 -1.030 0.000 1.157 128 Y HN 0.789 nan 8.280 nan 0.000 0.444 129 E N 3.462 123.301 120.200 -0.601 0.000 2.283 129 E HA 0.554 4.901 4.350 -0.005 0.000 0.278 129 E C -0.884 175.304 176.600 -0.687 0.000 1.027 129 E CA -0.777 55.378 56.400 -0.408 0.000 0.843 129 E CB 2.130 31.702 29.700 -0.213 0.000 1.062 129 E HN 0.538 nan 8.360 nan 0.000 0.401 130 T N 1.117 115.464 114.554 -0.345 0.000 2.942 130 T HA 0.104 4.451 4.350 -0.005 0.000 0.327 130 T C -0.441 174.236 174.700 -0.037 0.000 1.360 130 T CA -0.681 61.281 62.100 -0.231 0.000 1.055 130 T CB 1.586 70.375 68.868 -0.131 0.000 1.261 130 T HN 0.445 nan 8.240 nan 0.000 0.485 131 D N 1.201 121.429 120.400 -0.288 0.000 2.269 131 D HA 0.118 4.755 4.640 -0.005 0.000 0.208 131 D C -0.143 175.695 176.300 -0.770 0.000 0.963 131 D CA 1.474 55.115 54.000 -0.598 0.000 0.864 131 D CB 0.160 40.269 40.800 -1.152 0.000 0.936 131 D HN 0.570 nan 8.370 nan 0.000 0.505 132 Y N -0.422 119.762 120.300 -0.193 0.000 2.524 132 Y HA 0.252 4.799 4.550 -0.005 0.000 0.347 132 Y C -0.160 175.280 175.900 -0.768 0.000 1.005 132 Y CA -1.603 56.144 58.100 -0.589 0.000 1.025 132 Y CB 1.138 39.414 38.460 -0.308 0.000 1.275 132 Y HN -0.378 nan 8.280 nan 0.000 0.460 133 D N 1.527 121.353 120.400 -0.956 0.000 2.348 133 D HA 0.059 4.696 4.640 -0.005 0.000 0.259 133 D C 0.978 177.259 176.300 -0.032 0.000 1.296 133 D CA 0.392 54.127 54.000 -0.442 0.000 0.931 133 D CB 0.921 41.520 40.800 -0.334 0.000 1.067 133 D HN 0.738 nan 8.370 nan 0.000 0.503 134 T N 0.890 115.554 114.554 0.183 0.000 2.735 134 T HA 0.302 4.649 4.350 -0.005 0.000 0.256 134 T C 1.097 175.852 174.700 0.092 0.000 1.042 134 T CA 0.464 62.649 62.100 0.141 0.000 1.147 134 T CB -0.079 68.913 68.868 0.207 0.000 0.865 134 T HN 0.429 nan 8.240 nan 0.000 0.421 135 G N -0.429 108.436 108.800 0.108 0.000 2.495 135 G HA2 0.473 4.430 3.960 -0.005 0.000 0.294 135 G HA3 0.473 4.430 3.960 -0.005 0.000 0.294 135 G C -0.779 174.134 174.900 0.022 0.000 1.397 135 G CA -1.067 44.063 45.100 0.051 0.000 0.790 135 G HN 0.140 nan 8.290 nan 0.000 0.486 136 R N 0.257 120.764 120.500 0.012 0.000 2.391 136 R HA 0.176 4.513 4.340 -0.005 0.000 0.249 136 R C -0.082 176.195 176.300 -0.038 0.000 0.957 136 R CA -0.327 55.773 56.100 0.001 0.000 1.093 136 R CB -0.038 30.283 30.300 0.035 0.000 1.156 136 R HN 0.255 nan 8.270 nan 0.000 0.526 137 N N 1.101 119.761 118.700 -0.067 0.000 2.492 137 N HA 0.328 5.066 4.740 -0.005 0.000 0.289 137 N C -0.405 175.014 175.510 -0.151 0.000 1.133 137 N CA -0.369 52.624 53.050 -0.094 0.000 0.961 137 N CB 1.546 39.984 38.487 -0.083 0.000 1.186 137 N HN -0.020 nan 8.380 nan 0.000 0.493 138 I N 1.935 122.397 120.570 -0.180 0.000 2.354 138 I HA 0.299 4.466 4.170 -0.005 0.000 0.286 138 I C -0.197 175.735 176.117 -0.308 0.000 1.007 138 I CA -0.722 60.424 61.300 -0.257 0.000 1.167 138 I CB 0.840 38.641 38.000 -0.331 0.000 1.320 138 I HN 0.124 nan 8.210 nan 0.000 0.458 139 R N 5.076 125.433 120.500 -0.238 0.000 2.522 139 R HA 0.241 4.578 4.340 -0.005 0.000 0.290 139 R C 0.630 176.744 176.300 -0.310 0.000 1.216 139 R CA -0.350 55.589 56.100 -0.267 0.000 1.250 139 R CB -0.053 30.104 30.300 -0.239 0.000 1.143 139 R HN 0.534 nan 8.270 nan 0.000 0.553 140 E N 0.978 120.836 120.200 -0.569 0.000 2.219 140 E HA -0.252 4.095 4.350 -0.005 0.000 0.198 140 E C 0.857 177.233 176.600 -0.374 0.000 0.998 140 E CA 1.042 56.927 56.400 -0.859 0.000 0.818 140 E CB 0.056 29.068 29.700 -1.148 0.000 0.741 140 E HN 0.440 nan 8.360 nan 0.000 0.477 141 N N 0.476 119.034 118.700 -0.236 0.000 2.223 141 N HA -0.099 4.638 4.740 -0.005 0.000 0.185 141 N C 1.590 177.050 175.510 -0.082 0.000 1.016 141 N CA 0.779 53.759 53.050 -0.118 0.000 0.863 141 N CB -0.033 38.388 38.487 -0.111 0.000 0.983 141 N HN 0.205 nan 8.380 nan 0.000 0.429 142 L N -0.921 120.206 121.223 -0.159 0.000 2.418 142 L HA 0.023 4.360 4.340 -0.005 0.000 0.218 142 L C -0.046 176.713 176.870 -0.184 0.000 1.125 142 L CA 0.193 54.861 54.840 -0.286 0.000 0.835 142 L CB -0.214 41.367 42.059 -0.797 0.000 0.953 142 L HN 0.076 nan 8.230 nan 0.000 0.454 143 Y N -0.189 120.057 120.300 -0.089 0.000 2.319 143 Y HA 0.240 4.787 4.550 -0.005 0.000 0.328 143 Y C 0.283 176.354 175.900 0.285 0.000 1.133 143 Y CA -0.381 57.800 58.100 0.134 0.000 1.265 143 Y CB 1.016 39.596 38.460 0.200 0.000 1.218 143 Y HN -0.349 nan 8.280 nan 0.000 0.508 144 V N 4.382 124.477 119.914 0.301 0.000 2.435 144 V HA 0.234 4.351 4.120 -0.005 0.000 0.290 144 V C -0.080 176.177 176.094 0.273 0.000 1.030 144 V CA -1.569 60.859 62.300 0.213 0.000 0.881 144 V CB 1.465 33.248 31.823 -0.067 0.000 0.983 144 V HN 0.595 nan 8.190 nan 0.000 0.445 145 K N 3.373 123.780 120.400 0.011 0.000 2.379 145 K HA 0.331 4.648 4.320 -0.005 0.000 0.284 145 K C 0.538 177.052 176.600 -0.143 0.000 1.044 145 K CA -0.165 55.839 56.287 -0.471 0.000 0.974 145 K CB 0.692 32.836 32.500 -0.592 0.000 0.962 145 K HN 0.596 nan 8.250 nan 0.000 0.474 146 I N 1.938 122.425 120.570 -0.139 0.000 2.296 146 I HA -0.013 4.154 4.170 -0.005 0.000 0.242 146 I C 0.457 176.489 176.117 -0.143 0.000 1.087 146 I CA 0.663 61.902 61.300 -0.101 0.000 1.393 146 I CB 0.152 38.075 38.000 -0.128 0.000 1.093 146 I HN 0.692 nan 8.210 nan 0.000 0.421 147 D N -1.635 118.652 120.400 -0.189 0.000 2.742 147 D HA 0.179 4.816 4.640 -0.005 0.000 0.262 147 D C -1.125 175.048 176.300 -0.212 0.000 1.240 147 D CA -0.355 53.544 54.000 -0.170 0.000 0.752 147 D CB 1.469 42.192 40.800 -0.129 0.000 1.290 147 D HN -0.231 nan 8.370 nan 0.000 0.420 148 T N 1.556 116.003 114.554 -0.177 0.000 2.832 148 T HA 0.452 4.799 4.350 -0.005 0.000 0.296 148 T C 0.079 174.629 174.700 -0.250 0.000 0.968 148 T CA -0.405 61.578 62.100 -0.196 0.000 1.107 148 T CB 0.303 69.101 68.868 -0.117 0.000 0.916 148 T HN 0.151 nan 8.240 nan 0.000 0.517 149 I N 2.939 123.240 120.570 -0.449 0.000 2.339 149 I HA 0.594 4.761 4.170 -0.005 0.000 0.290 149 I C 0.363 176.257 176.117 -0.372 0.000 0.994 149 I CA -0.956 60.015 61.300 -0.549 0.000 1.191 149 I CB 0.581 37.864 38.000 -1.196 0.000 1.343 149 I HN 0.656 nan 8.210 nan 0.000 0.458 150 A N 4.845 127.631 122.820 -0.057 0.000 2.354 150 A HA 0.916 5.233 4.320 -0.005 0.000 0.321 150 A C -0.012 177.776 177.584 0.340 0.000 1.125 150 A CA -0.585 51.519 52.037 0.111 0.000 0.799 150 A CB 1.477 20.515 19.000 0.065 0.000 1.293 150 A HN 0.793 nan 8.150 nan 0.000 0.452 151 A N 0.783 123.812 122.820 0.349 0.000 2.313 151 A HA 0.518 4.835 4.320 -0.005 0.000 0.261 151 A C -0.030 177.620 177.584 0.110 0.000 1.090 151 A CA -0.350 51.841 52.037 0.257 0.000 0.807 151 A CB -0.185 18.944 19.000 0.216 0.000 1.055 151 A HN 0.824 nan 8.150 nan 0.000 0.492 152 D N 0.302 120.719 120.400 0.028 0.000 2.346 152 D HA 0.351 4.988 4.640 -0.005 0.000 0.236 152 D C 0.640 176.953 176.300 0.023 0.000 1.259 152 D CA 1.661 55.669 54.000 0.013 0.000 0.898 152 D CB 0.177 40.964 40.800 -0.022 0.000 1.178 152 D HN 0.817 nan 8.370 nan 0.000 0.457 167 L N 2.531 123.700 121.223 -0.089 0.000 2.265 167 L HA 0.482 4.819 4.340 -0.005 0.000 0.289 167 L C -0.780 175.966 176.870 -0.206 0.000 1.033 167 L CA -0.096 54.665 54.840 -0.131 0.000 0.814 167 L CB 0.790 42.801 42.059 -0.081 0.000 1.203 167 L HN 0.286 nan 8.230 nan 0.000 0.423 168 N N 3.206 121.659 118.700 -0.412 0.000 2.518 168 N HA 0.390 5.127 4.740 -0.005 0.000 0.283 168 N C -0.802 174.450 175.510 -0.431 0.000 1.119 168 N CA -0.303 52.414 53.050 -0.554 0.000 0.983 168 N CB 1.424 39.254 38.487 -1.095 0.000 1.139 168 N HN 0.537 nan 8.380 nan 0.000 0.465 169 T N 1.488 115.940 114.554 -0.170 0.000 2.847 169 T HA 0.295 4.642 4.350 -0.005 0.000 0.291 169 T C -0.617 174.149 174.700 0.110 0.000 0.998 169 T CA -0.689 61.419 62.100 0.013 0.000 0.967 169 T CB 1.610 70.490 68.868 0.020 0.000 0.954 169 T HN 0.264 nan 8.240 nan 0.000 0.441 170 E N 2.328 122.673 120.200 0.242 0.000 2.234 170 E HA 0.538 4.885 4.350 -0.005 0.000 0.266 170 E C -1.005 175.717 176.600 0.204 0.000 0.877 170 E CA -0.637 55.901 56.400 0.231 0.000 0.758 170 E CB 2.735 32.622 29.700 0.311 0.000 1.170 170 E HN 0.324 nan 8.360 nan 0.000 0.415 171 V N 3.781 123.791 119.914 0.159 0.000 2.495 171 V HA 0.514 4.631 4.120 -0.005 0.000 0.298 171 V C -0.064 176.104 176.094 0.124 0.000 1.031 171 V CA -0.856 61.547 62.300 0.171 0.000 0.871 171 V CB 1.748 33.690 31.823 0.197 0.000 0.988 171 V HN 0.413 nan 8.190 nan 0.000 0.432 172 R N 2.484 123.038 120.500 0.090 0.000 2.686 172 R HA 0.535 4.872 4.340 -0.005 0.000 0.286 172 R C -0.628 175.628 176.300 -0.075 0.000 0.969 172 R CA -0.718 55.382 56.100 0.001 0.000 0.898 172 R CB 2.382 32.650 30.300 -0.053 0.000 1.183 172 R HN 0.860 nan 8.270 nan 0.000 0.456 173 E N 3.452 123.551 120.200 -0.169 0.000 2.175 173 E HA 0.474 4.821 4.350 -0.005 0.000 0.278 173 E C -0.435 175.919 176.600 -0.409 0.000 0.969 173 E CA -0.565 55.580 56.400 -0.426 0.000 0.796 173 E CB 0.951 30.356 29.700 -0.491 0.000 1.104 173 E HN 0.549 nan 8.360 nan 0.000 0.395 174 I N 0.743 121.009 120.570 -0.506 0.000 3.108 174 I HA 0.911 5.079 4.170 -0.005 0.000 0.312 174 I C 0.359 176.182 176.117 -0.490 0.000 1.095 174 I CA -0.494 60.493 61.300 -0.520 0.000 1.000 174 I CB 1.928 39.490 38.000 -0.729 0.000 1.229 174 I HN 0.757 nan 8.210 nan 0.000 0.454 175 G N 2.486 111.032 108.800 -0.423 0.000 2.698 175 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.225 175 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.225 175 G C -3.000 171.753 174.900 -0.245 0.000 1.345 175 G CA -0.741 44.159 45.100 -0.334 0.000 0.871 175 G HN 0.726 nan 8.290 nan 0.000 0.540 176 P HA 0.467 nan 4.420 nan 0.000 0.269 176 P C 0.099 177.285 177.300 -0.191 0.000 1.209 176 P CA -0.236 62.742 63.100 -0.204 0.000 0.776 176 P CB 0.374 31.981 31.700 -0.154 0.000 0.876 177 L N 1.459 122.554 121.223 -0.213 0.000 2.312 177 L HA 0.206 4.543 4.340 -0.005 0.000 0.281 177 L C 1.602 178.392 176.870 -0.133 0.000 1.070 177 L CA -0.247 54.486 54.840 -0.178 0.000 0.805 177 L CB 1.213 43.132 42.059 -0.234 0.000 1.174 177 L HN 0.449 nan 8.230 nan 0.000 0.434 178 S N 0.619 116.255 115.700 -0.107 0.000 2.428 178 S HA -0.011 4.456 4.470 -0.005 0.000 0.230 178 S C 0.774 175.317 174.600 -0.095 0.000 1.014 178 S CA 0.305 58.450 58.200 -0.091 0.000 0.957 178 S CB -0.029 63.124 63.200 -0.077 0.000 0.784 178 S HN 0.480 nan 8.310 nan 0.000 0.499 179 K N 1.371 121.706 120.400 -0.109 0.000 2.090 179 K HA 0.437 4.754 4.320 -0.005 0.000 0.250 179 K C 0.871 177.419 176.600 -0.087 0.000 1.004 179 K CA -0.326 55.893 56.287 -0.113 0.000 0.919 179 K CB 0.501 32.915 32.500 -0.143 0.000 1.045 179 K HN -0.015 nan 8.250 nan 0.000 0.471 180 K N -0.077 120.284 120.400 -0.065 0.000 2.288 180 K HA 0.070 4.387 4.320 -0.005 0.000 0.201 180 K C 0.694 177.301 176.600 0.011 0.000 1.048 180 K CA 0.788 57.075 56.287 -0.001 0.000 0.956 180 K CB 0.238 32.759 32.500 0.035 0.000 0.746 180 K HN 0.707 nan 8.250 nan 0.000 0.461 181 G N 0.157 108.957 108.800 0.000 0.000 2.682 181 G HA2 0.561 4.518 3.960 -0.005 0.000 0.303 181 G HA3 0.561 4.518 3.960 -0.005 0.000 0.303 181 G C -1.662 173.129 174.900 -0.180 0.000 1.341 181 G CA -0.893 43.983 45.100 -0.374 0.000 0.784 181 G HN 0.145 nan 8.290 nan 0.000 0.497 182 F N -2.396 117.058 119.950 -0.827 0.000 2.744 182 F HA 0.704 5.228 4.527 -0.005 0.000 0.311 182 F C -2.131 173.344 175.800 -0.542 0.000 1.144 182 F CA -1.842 55.853 58.000 -0.508 0.000 0.938 182 F CB 1.009 39.883 39.000 -0.209 0.000 1.292 182 F HN 0.516 nan 8.300 nan 0.000 0.444 183 Y N 2.172 122.479 120.300 0.011 0.000 2.361 183 Y HA 0.700 5.247 4.550 -0.005 0.000 0.332 183 Y C -0.180 175.830 175.900 0.183 0.000 1.101 183 Y CA -1.006 57.100 58.100 0.011 0.000 1.137 183 Y CB 1.641 40.243 38.460 0.235 0.000 1.207 183 Y HN 0.487 nan 8.280 nan 0.000 0.463 184 L N 2.779 124.072 121.223 0.116 0.000 2.322 184 L HA 0.825 5.162 4.340 -0.005 0.000 0.279 184 L C -0.265 176.411 176.870 -0.323 0.000 1.036 184 L CA -0.779 54.052 54.840 -0.016 0.000 0.807 184 L CB 1.445 43.388 42.059 -0.194 0.000 1.226 184 L HN 0.771 nan 8.230 nan 0.000 0.433 185 A N 2.774 125.370 122.820 -0.374 0.000 2.435 185 A HA 0.845 5.162 4.320 -0.005 0.000 0.304 185 A C -1.395 175.724 177.584 -0.775 0.000 1.064 185 A CA -0.406 51.278 52.037 -0.588 0.000 0.727 185 A CB 1.066 19.877 19.000 -0.315 0.000 1.284 185 A HN 0.485 nan 8.150 nan 0.000 0.415 186 F N 0.771 120.589 119.950 -0.220 0.000 2.449 186 F HA 0.553 5.077 4.527 -0.004 0.000 0.342 186 F C 0.362 175.993 175.800 -0.281 0.000 1.127 186 F CA -0.375 57.508 58.000 -0.195 0.000 0.975 186 F CB 2.057 40.803 39.000 -0.423 0.000 1.146 186 F HN 0.620 nan 8.300 nan 0.000 0.444 187 Q N 3.187 122.933 119.800 -0.090 0.000 2.348 187 Q HA 0.256 4.593 4.340 -0.005 0.000 0.265 187 Q C -1.627 174.443 176.000 0.116 0.000 0.998 187 Q CA -0.700 54.864 55.803 -0.400 0.000 0.831 187 Q CB 1.713 29.841 28.738 -1.017 0.000 1.251 187 Q HN 0.799 nan 8.270 nan 0.000 0.456 188 D N 2.266 122.788 120.400 0.202 0.000 2.177 188 D HA 0.244 4.881 4.640 -0.005 0.000 0.247 188 D C 0.267 176.576 176.300 0.015 0.000 1.063 188 D CA -0.614 53.441 54.000 0.092 0.000 0.867 188 D CB 1.509 42.179 40.800 -0.217 0.000 1.168 188 D HN 0.321 nan 8.370 nan 0.000 0.445 189 V N 1.158 121.091 119.914 0.031 0.000 3.176 189 V HA 0.642 4.759 4.120 -0.005 0.000 0.332 189 V C 0.851 176.951 176.094 0.010 0.000 1.414 189 V CA 0.072 62.390 62.300 0.030 0.000 1.133 189 V CB 0.020 31.876 31.823 0.055 0.000 1.088 189 V HN 0.838 nan 8.190 nan 0.000 0.473 190 G N -0.351 108.435 108.800 -0.024 0.000 2.245 190 G HA2 0.355 4.312 3.960 -0.005 0.000 0.116 190 G HA3 0.355 4.312 3.960 -0.005 0.000 0.116 190 G C -0.063 174.820 174.900 -0.029 0.000 1.054 190 G CA 0.057 45.138 45.100 -0.032 0.000 0.728 190 G HN 1.326 nan 8.290 nan 0.000 0.483 191 A N -0.974 121.817 122.820 -0.048 0.000 2.288 191 A HA 0.817 5.134 4.320 -0.005 0.000 0.328 191 A C 0.348 177.882 177.584 -0.083 0.000 1.123 191 A CA -0.171 51.850 52.037 -0.027 0.000 0.861 191 A CB 1.677 20.698 19.000 0.037 0.000 1.272 191 A HN 1.415 nan 8.150 nan 0.000 0.490 192 c N 1.737 120.312 118.600 -0.042 0.000 2.184 192 c HA 0.694 5.261 4.570 -0.005 0.000 0.328 192 c C -0.696 173.373 174.090 -0.034 0.000 1.081 192 c CA -0.429 55.865 56.329 -0.059 0.000 1.533 192 c CB -2.724 39.771 42.510 -0.026 0.000 1.905 192 c HN 0.474 nan 8.230 nan 0.000 0.439 193 I N 4.576 125.082 120.570 -0.108 0.000 2.509 193 I HA 0.610 4.777 4.170 -0.005 0.000 0.293 193 I C 0.204 176.317 176.117 -0.007 0.000 1.020 193 I CA -0.337 60.934 61.300 -0.047 0.000 1.088 193 I CB 1.798 39.696 38.000 -0.169 0.000 1.267 193 I HN 0.574 nan 8.210 nan 0.000 0.430 194 A N 6.121 128.996 122.820 0.092 0.000 2.285 194 A HA 0.661 4.978 4.320 -0.005 0.000 0.310 194 A C -0.952 176.740 177.584 0.179 0.000 1.266 194 A CA -0.489 51.621 52.037 0.121 0.000 0.832 194 A CB 0.810 19.857 19.000 0.077 0.000 1.163 194 A HN 0.626 nan 8.150 nan 0.000 0.499 195 L N 4.376 125.718 121.223 0.198 0.000 2.278 195 L HA 0.408 4.745 4.340 -0.005 0.000 0.287 195 L C 0.402 177.341 176.870 0.115 0.000 1.072 195 L CA 0.507 55.415 54.840 0.113 0.000 0.819 195 L CB 1.153 43.136 42.059 -0.127 0.000 1.176 195 L HN 0.424 nan 8.230 nan 0.000 0.435 196 V N 2.813 122.801 119.914 0.124 0.000 3.085 196 V HA 0.281 4.398 4.120 -0.005 0.000 0.245 196 V C 0.672 176.813 176.094 0.078 0.000 1.114 196 V CA 0.847 63.197 62.300 0.082 0.000 1.108 196 V CB 0.459 32.325 31.823 0.071 0.000 0.798 196 V HN 0.811 nan 8.190 nan 0.000 0.471 197 S N -0.509 115.262 115.700 0.119 0.000 2.543 197 S HA 0.656 5.123 4.470 -0.005 0.000 0.271 197 S C -1.506 173.212 174.600 0.197 0.000 1.148 197 S CA -0.401 57.881 58.200 0.136 0.000 0.914 197 S CB 1.989 65.257 63.200 0.113 0.000 1.096 197 S HN -0.072 nan 8.310 nan 0.000 0.471 198 V N 5.199 125.266 119.914 0.256 0.000 2.525 198 V HA 0.573 4.690 4.120 -0.005 0.000 0.299 198 V C -0.657 175.626 176.094 0.315 0.000 1.034 198 V CA -0.680 61.818 62.300 0.330 0.000 0.863 198 V CB 1.719 33.836 31.823 0.490 0.000 0.999 198 V HN 0.823 nan 8.190 nan 0.000 0.423 199 K N 3.578 124.166 120.400 0.313 0.000 2.378 199 K HA 0.839 5.156 4.320 -0.005 0.000 0.252 199 K C -1.518 175.337 176.600 0.425 0.000 0.931 199 K CA -0.782 55.709 56.287 0.341 0.000 0.794 199 K CB 2.902 35.576 32.500 0.290 0.000 1.181 199 K HN 0.420 nan 8.250 nan 0.000 0.425 200 V N 3.775 123.923 119.914 0.390 0.000 2.531 200 V HA 0.540 4.657 4.120 -0.005 0.000 0.301 200 V C -1.232 175.084 176.094 0.372 0.000 1.034 200 V CA -0.865 61.608 62.300 0.289 0.000 0.865 200 V CB 0.727 32.678 31.823 0.214 0.000 0.995 200 V HN 0.837 nan 8.190 nan 0.000 0.424 201 Y N 3.723 124.160 120.300 0.228 0.000 2.656 201 Y HA 0.839 5.386 4.550 -0.004 0.000 0.334 201 Y C -1.175 174.933 175.900 0.348 0.000 1.179 201 Y CA -1.692 56.535 58.100 0.213 0.000 1.050 201 Y CB 1.318 39.840 38.460 0.104 0.000 1.308 201 Y HN 0.685 nan 8.280 nan 0.000 0.456 202 Y N -0.765 119.711 120.300 0.293 0.000 2.705 202 Y HA 0.865 5.412 4.550 -0.005 0.000 0.332 202 Y C -1.676 174.377 175.900 0.256 0.000 1.157 202 Y CA -1.888 56.368 58.100 0.260 0.000 1.091 202 Y CB 1.975 40.502 38.460 0.112 0.000 1.301 202 Y HN 0.636 nan 8.280 nan 0.000 0.488 203 K N 1.219 121.790 120.400 0.284 0.000 2.378 203 K HA 0.642 4.960 4.320 -0.005 0.000 0.252 203 K C -0.407 176.305 176.600 0.187 0.000 0.931 203 K CA -0.792 55.558 56.287 0.106 0.000 0.794 203 K CB 1.963 34.539 32.500 0.126 0.000 1.181 203 K HN 0.903 nan 8.250 nan 0.000 0.425 204 K N 0.000 120.447 120.400 0.078 0.000 2.780 204 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 204 K CA 0.000 56.367 56.287 0.133 0.000 0.838 204 K CB 0.000 32.548 32.500 0.081 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543