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 3hhf_1_B DATA FIRST_RESID 91 DATA SEQUENCE PQGVLSVDSA XPXVLHLLAP LAAKFNERYP HIRLSLVSSE GYINLIERKV DATA SEQUENCE DIALRAGXXD DSGLRARHLF DSRFRVIASP EYLAKHGTPQ STEELAGHQC DATA SEQUENCE LGFTEPGSLN TWAVLDAQGN PYKISPHFTA SSGEILRSLC LSGCGIVCLS DATA SEQUENCE DFLVDNDIAE GKLIPLLAEQ TSDKTHPFNA VYYSDKAVNL RLRVFLDFLV DATA SEQUENCE EELG 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 91 P HA 0.000 nan 4.420 nan 0.000 0.216 91 P C 0.000 177.337 177.300 0.062 0.000 1.155 91 P CA 0.000 63.112 63.100 0.020 0.000 0.800 91 P CB 0.000 31.645 31.700 -0.092 0.000 0.726 92 Q N 1.095 120.918 119.800 0.037 0.000 2.426 92 Q HA 0.717 5.056 4.340 -0.002 0.000 0.278 92 Q C -0.363 175.652 176.000 0.025 0.000 1.007 92 Q CA -0.533 55.301 55.803 0.052 0.000 0.850 92 Q CB 2.486 31.234 28.738 0.017 0.000 1.427 92 Q HN 0.960 nan 8.270 nan 0.000 0.391 93 G N -0.026 108.793 108.800 0.031 0.000 2.434 93 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.671 93 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.671 93 G C -1.247 173.657 174.900 0.007 0.000 1.280 93 G CA -0.541 44.567 45.100 0.013 0.000 0.975 93 G HN 0.687 nan 8.290 nan 0.000 0.510 94 V N 0.388 120.298 119.914 -0.007 0.000 2.583 94 V HA 0.605 4.725 4.120 -0.002 0.000 0.287 94 V C 0.316 176.381 176.094 -0.048 0.000 1.051 94 V CA -0.141 62.145 62.300 -0.024 0.000 1.010 94 V CB 1.304 33.114 31.823 -0.022 0.000 0.988 94 V HN 1.048 nan 8.190 nan 0.000 0.478 95 L N 5.498 126.666 121.223 -0.091 0.000 2.376 95 L HA 0.622 4.961 4.340 -0.002 0.000 0.275 95 L C 0.088 176.846 176.870 -0.186 0.000 0.987 95 L CA 0.024 54.771 54.840 -0.154 0.000 0.828 95 L CB 2.071 43.979 42.059 -0.251 0.000 1.249 95 L HN 0.701 nan 8.230 nan 0.000 0.409 96 S N 4.108 119.730 115.700 -0.129 0.000 2.429 96 S HA 0.811 5.280 4.470 -0.002 0.000 0.302 96 S C -0.576 173.963 174.600 -0.101 0.000 1.115 96 S CA -0.703 57.437 58.200 -0.100 0.000 1.095 96 S CB 1.357 64.532 63.200 -0.042 0.000 0.987 96 S HN 0.400 nan 8.310 nan 0.000 0.474 97 V N 2.988 122.835 119.914 -0.112 0.000 2.444 97 V HA 0.441 4.560 4.120 -0.002 0.000 0.294 97 V C -0.495 175.598 176.094 -0.001 0.000 1.022 97 V CA -0.657 61.609 62.300 -0.057 0.000 0.850 97 V CB 1.366 33.129 31.823 -0.101 0.000 0.992 97 V HN 1.010 nan 8.190 nan 0.000 0.426 98 D N 3.565 123.983 120.400 0.030 0.000 2.192 98 D HA 0.771 5.410 4.640 -0.002 0.000 0.246 98 D C -0.252 176.067 176.300 0.033 0.000 1.042 98 D CA 0.064 54.081 54.000 0.027 0.000 0.847 98 D CB 1.679 42.494 40.800 0.024 0.000 1.186 98 D HN 0.768 nan 8.370 nan 0.000 0.461 99 S N 1.557 117.278 115.700 0.035 0.000 2.611 99 S HA 0.735 5.204 4.470 -0.002 0.000 0.268 99 S C -0.404 174.235 174.600 0.065 0.000 1.156 99 S CA -0.833 57.396 58.200 0.048 0.000 0.817 99 S CB 0.590 63.843 63.200 0.089 0.000 1.122 99 S HN 0.642 nan 8.310 nan 0.000 0.466 105 L N 0.337 121.580 121.223 0.034 0.000 2.162 105 L HA 0.101 4.440 4.340 -0.002 0.000 0.205 105 L C 2.337 179.082 176.870 -0.208 0.000 1.086 105 L CA 1.467 56.241 54.840 -0.110 0.000 0.778 105 L CB -0.438 41.502 42.059 -0.199 0.000 0.928 105 L HN 0.510 nan 8.230 nan 0.000 0.446 106 H N -1.442 117.672 119.070 0.072 0.000 2.582 106 H HA 0.144 4.699 4.556 -0.002 0.000 0.269 106 H C 1.441 176.762 175.328 -0.011 0.000 0.962 106 H CA 0.568 56.656 56.048 0.066 0.000 1.230 106 H CB 1.226 31.092 29.762 0.173 0.000 1.445 106 H HN 0.183 nan 8.280 nan 0.000 0.528 107 L N -0.466 120.774 121.223 0.028 0.000 2.588 107 L HA 0.114 4.453 4.340 -0.002 0.000 0.194 107 L C 2.308 179.150 176.870 -0.047 0.000 1.070 107 L CA 0.600 55.372 54.840 -0.113 0.000 0.852 107 L CB -0.724 41.140 42.059 -0.325 0.000 1.199 107 L HN 0.041 nan 8.230 nan 0.000 0.486 108 L N -0.513 120.709 121.223 -0.001 0.000 2.023 108 L HA -0.085 4.254 4.340 -0.002 0.000 0.205 108 L C 2.660 179.569 176.870 0.065 0.000 1.073 108 L CA 1.287 56.162 54.840 0.058 0.000 0.745 108 L CB -0.712 41.398 42.059 0.086 0.000 0.900 108 L HN 0.264 nan 8.230 nan 0.000 0.435 109 A N 0.606 123.447 122.820 0.035 0.000 1.892 109 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 109 A C 0.040 177.645 177.584 0.035 0.000 1.188 109 A CA 1.950 54.002 52.037 0.026 0.000 0.631 109 A CB -1.973 17.025 19.000 -0.005 0.000 0.822 109 A HN 0.304 nan 8.150 nan 0.000 0.447 110 P HA -0.091 nan 4.420 nan 0.000 0.219 110 P C 1.104 178.447 177.300 0.072 0.000 1.146 110 P CA 0.843 63.962 63.100 0.031 0.000 0.808 110 P CB -0.085 31.621 31.700 0.009 0.000 0.779 111 L N -1.972 119.316 121.223 0.110 0.000 2.529 111 L HA 0.156 4.495 4.340 -0.002 0.000 0.223 111 L C 2.259 179.292 176.870 0.272 0.000 1.113 111 L CA 0.425 55.402 54.840 0.229 0.000 0.861 111 L CB -0.704 41.526 42.059 0.285 0.000 1.012 111 L HN -0.084 nan 8.230 nan 0.000 0.461 112 A N 0.543 123.467 122.820 0.173 0.000 2.019 112 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 112 A C 2.507 180.178 177.584 0.145 0.000 1.164 112 A CA 1.623 53.753 52.037 0.156 0.000 0.644 112 A CB -0.340 18.716 19.000 0.094 0.000 0.805 112 A HN 0.370 nan 8.150 nan 0.000 0.449 113 A N -0.401 122.485 122.820 0.109 0.000 1.929 113 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 113 A C 2.095 179.717 177.584 0.064 0.000 1.176 113 A CA 1.697 53.775 52.037 0.069 0.000 0.628 113 A CB -0.328 18.700 19.000 0.048 0.000 0.816 113 A HN 0.515 nan 8.150 nan 0.000 0.444 114 K N -1.442 119.031 120.400 0.121 0.000 2.025 114 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 114 K C 1.768 178.375 176.600 0.011 0.000 1.049 114 K CA 1.423 57.789 56.287 0.131 0.000 0.933 114 K CB -0.319 32.361 32.500 0.300 0.000 0.714 114 K HN 0.362 nan 8.250 nan 0.000 0.438 115 F N 2.350 122.129 119.950 -0.285 0.000 2.126 115 F HA -0.251 4.276 4.527 -0.001 0.000 0.299 115 F C 1.974 177.646 175.800 -0.214 0.000 1.096 115 F CA 1.974 59.637 58.000 -0.562 0.000 1.255 115 F CB -0.507 38.134 39.000 -0.597 0.000 0.997 115 F HN 0.171 nan 8.300 nan 0.000 0.479 116 N N 0.462 119.135 118.700 -0.044 0.000 2.104 116 N HA -0.212 4.527 4.740 -0.002 0.000 0.190 116 N C 1.700 177.093 175.510 -0.195 0.000 1.024 116 N CA 2.002 54.995 53.050 -0.096 0.000 0.853 116 N CB -0.283 38.200 38.487 -0.005 0.000 1.008 116 N HN 0.484 nan 8.380 nan 0.000 0.424 117 E N -0.431 119.667 120.200 -0.169 0.000 2.106 117 E HA -0.158 4.192 4.350 -0.002 0.000 0.192 117 E C 2.048 178.474 176.600 -0.289 0.000 0.984 117 E CA 0.621 56.912 56.400 -0.182 0.000 0.806 117 E CB -0.023 29.609 29.700 -0.112 0.000 0.750 117 E HN 0.345 nan 8.360 nan 0.000 0.458 118 R N -0.140 120.103 120.500 -0.428 0.000 2.075 118 R HA -0.037 4.302 4.340 -0.002 0.000 0.226 118 R C 0.153 175.885 176.300 -0.947 0.000 1.114 118 R CA 0.900 56.579 56.100 -0.702 0.000 0.972 118 R CB 0.334 30.118 30.300 -0.860 0.000 0.869 118 R HN 0.123 nan 8.270 nan 0.000 0.437 119 Y N 0.116 120.084 120.300 -0.553 0.000 2.748 119 Y HA 0.333 4.883 4.550 -0.001 0.000 0.359 119 Y C -1.861 173.765 175.900 -0.456 0.000 1.030 119 Y CA -2.213 55.569 58.100 -0.530 0.000 1.169 119 Y CB 1.736 39.739 38.460 -0.763 0.000 1.127 119 Y HN 0.134 nan 8.280 nan 0.000 0.644 120 P HA -0.150 nan 4.420 nan 0.000 0.230 120 P C 0.606 177.715 177.300 -0.318 0.000 1.158 120 P CA 1.558 64.446 63.100 -0.353 0.000 0.769 120 P CB 0.371 31.806 31.700 -0.442 0.000 0.807 121 H N -0.966 118.094 119.070 -0.017 0.000 2.551 121 H HA 0.283 4.838 4.556 -0.001 0.000 0.271 121 H C 0.938 176.268 175.328 0.005 0.000 0.984 121 H CA -0.190 55.856 56.048 -0.004 0.000 1.164 121 H CB 0.226 29.987 29.762 -0.002 0.000 1.437 121 H HN 0.222 nan 8.280 nan 0.000 0.550 122 I N 2.208 122.828 120.570 0.083 0.000 2.315 122 I HA 0.178 4.347 4.170 -0.002 0.000 0.291 122 I C 0.339 176.509 176.117 0.088 0.000 1.006 122 I CA -0.315 61.040 61.300 0.092 0.000 1.265 122 I CB 1.116 39.206 38.000 0.150 0.000 1.387 122 I HN -0.200 nan 8.210 nan 0.000 0.475 123 R N 7.155 127.685 120.500 0.049 0.000 2.391 123 R HA 0.425 4.764 4.340 -0.002 0.000 0.310 123 R C -0.677 175.617 176.300 -0.011 0.000 1.174 123 R CA -0.644 55.471 56.100 0.025 0.000 1.118 123 R CB 0.492 30.802 30.300 0.016 0.000 1.134 123 R HN 0.561 nan 8.270 nan 0.000 0.524 124 L N 1.382 122.594 121.223 -0.017 0.000 2.485 124 L HA 0.034 4.373 4.340 -0.002 0.000 0.275 124 L C 0.740 177.561 176.870 -0.082 0.000 1.207 124 L CA 0.496 55.274 54.840 -0.104 0.000 0.855 124 L CB 0.892 42.876 42.059 -0.125 0.000 1.114 124 L HN 0.433 nan 8.230 nan 0.000 0.485 125 S N 4.520 120.155 115.700 -0.108 0.000 2.707 125 S HA 0.546 5.015 4.470 -0.002 0.000 0.312 125 S C -0.647 173.906 174.600 -0.079 0.000 1.116 125 S CA -0.701 57.457 58.200 -0.070 0.000 1.078 125 S CB 0.368 63.536 63.200 -0.052 0.000 0.997 125 S HN 0.420 nan 8.310 nan 0.000 0.477 126 L N 5.911 127.103 121.223 -0.053 0.000 2.276 126 L HA 0.647 4.986 4.340 -0.002 0.000 0.286 126 L C -0.028 176.835 176.870 -0.011 0.000 1.024 126 L CA -0.911 53.908 54.840 -0.035 0.000 0.826 126 L CB 1.286 43.332 42.059 -0.021 0.000 1.211 126 L HN 0.479 nan 8.230 nan 0.000 0.422 127 V N 0.252 120.164 119.914 -0.003 0.000 2.815 127 V HA 0.759 4.878 4.120 -0.002 0.000 0.314 127 V C -0.280 175.826 176.094 0.020 0.000 1.064 127 V CA -0.459 61.846 62.300 0.008 0.000 0.952 127 V CB 2.003 33.831 31.823 0.007 0.000 1.020 127 V HN 0.677 nan 8.190 nan 0.000 0.439 128 S N 1.942 117.657 115.700 0.026 0.000 2.532 128 S HA 0.875 5.344 4.470 -0.002 0.000 0.299 128 S C -0.315 174.304 174.600 0.031 0.000 1.105 128 S CA 0.243 58.465 58.200 0.035 0.000 1.018 128 S CB 1.223 64.452 63.200 0.049 0.000 1.021 128 S HN 1.929 nan 8.310 nan 0.000 0.483 129 S N 2.974 118.690 115.700 0.027 0.000 2.840 129 S HA 0.586 5.055 4.470 -0.002 0.000 0.307 129 S C -1.039 173.572 174.600 0.019 0.000 1.180 129 S CA -0.913 57.301 58.200 0.023 0.000 0.846 129 S CB 1.162 64.372 63.200 0.017 0.000 1.233 129 S HN 0.755 nan 8.310 nan 0.000 0.548 130 E N 0.245 120.457 120.200 0.019 0.000 2.227 130 E HA 0.492 4.841 4.350 -0.002 0.000 0.282 130 E C 0.922 177.515 176.600 -0.013 0.000 1.015 130 E CA 0.271 56.680 56.400 0.015 0.000 0.823 130 E CB 0.466 30.185 29.700 0.031 0.000 1.081 130 E HN 1.192 nan 8.360 nan 0.000 0.396 131 G N 3.383 112.150 108.800 -0.055 0.000 2.578 131 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.284 131 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.284 131 G C -0.024 174.771 174.900 -0.176 0.000 1.283 131 G CA 0.634 45.676 45.100 -0.097 0.000 0.944 131 G HN 0.717 nan 8.290 nan 0.000 0.558 132 Y N 0.475 120.793 120.300 0.031 0.000 2.571 132 Y HA 0.441 4.990 4.550 -0.002 0.000 0.275 132 Y C 2.399 178.332 175.900 0.054 0.000 1.179 132 Y CA 0.061 58.184 58.100 0.037 0.000 1.242 132 Y CB 0.036 38.508 38.460 0.019 0.000 1.126 132 Y HN 0.379 nan 8.280 nan 0.000 0.524 133 I N -0.478 120.179 120.570 0.145 0.000 2.252 133 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 133 I C 1.871 178.052 176.117 0.106 0.000 1.102 133 I CA 0.964 62.333 61.300 0.115 0.000 1.385 133 I CB -0.172 37.874 38.000 0.076 0.000 1.064 133 I HN 0.259 nan 8.210 nan 0.000 0.414 134 N N 0.969 119.722 118.700 0.088 0.000 2.084 134 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 134 N C 1.880 177.462 175.510 0.120 0.000 1.030 134 N CA 1.319 54.418 53.050 0.081 0.000 0.849 134 N CB -0.469 38.053 38.487 0.058 0.000 1.012 134 N HN 0.201 nan 8.380 nan 0.000 0.423 135 L N 1.479 122.801 121.223 0.165 0.000 1.994 135 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 135 L C 2.115 179.191 176.870 0.342 0.000 1.071 135 L CA 1.309 56.297 54.840 0.248 0.000 0.745 135 L CB -0.655 41.569 42.059 0.276 0.000 0.892 135 L HN 0.095 nan 8.230 nan 0.000 0.431 136 I N -0.348 120.408 120.570 0.310 0.000 2.151 136 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 136 I C 1.874 178.072 176.117 0.136 0.000 1.080 136 I CA 1.643 63.121 61.300 0.295 0.000 1.339 136 I CB -0.380 37.740 38.000 0.201 0.000 1.039 136 I HN 0.361 nan 8.210 nan 0.000 0.409 137 E N 1.007 121.266 120.200 0.098 0.000 2.463 137 E HA -0.021 4.328 4.350 -0.002 0.000 0.191 137 E C -0.107 176.507 176.600 0.023 0.000 1.083 137 E CA -0.085 56.339 56.400 0.039 0.000 0.872 137 E CB 0.208 29.933 29.700 0.040 0.000 0.966 137 E HN 0.245 nan 8.360 nan 0.000 0.491 138 R N -0.426 120.102 120.500 0.046 0.000 3.770 138 R HA -0.211 4.128 4.340 -0.002 0.000 0.305 138 R C 0.563 176.887 176.300 0.041 0.000 1.184 138 R CA 0.749 56.869 56.100 0.033 0.000 0.823 138 R CB -2.407 27.868 30.300 -0.042 0.000 1.285 138 R HN 0.299 nan 8.270 nan 0.000 0.499 139 K N 0.206 120.638 120.400 0.053 0.000 2.296 139 K HA 0.035 4.354 4.320 -0.002 0.000 0.200 139 K C 1.239 177.864 176.600 0.041 0.000 1.048 139 K CA 1.359 57.670 56.287 0.040 0.000 0.966 139 K CB 0.333 32.856 32.500 0.038 0.000 0.754 139 K HN 0.287 nan 8.250 nan 0.000 0.466 140 V N -2.283 117.669 119.914 0.064 0.000 3.074 140 V HA 0.288 4.407 4.120 -0.002 0.000 0.314 140 V C -0.118 176.028 176.094 0.087 0.000 1.117 140 V CA -0.926 61.409 62.300 0.057 0.000 1.014 140 V CB 1.989 33.844 31.823 0.053 0.000 1.057 140 V HN -0.162 nan 8.190 nan 0.000 0.438 141 D N 0.674 121.111 120.400 0.062 0.000 2.240 141 D HA 0.275 4.914 4.640 -0.002 0.000 0.206 141 D C 0.363 176.744 176.300 0.135 0.000 0.963 141 D CA 1.659 55.710 54.000 0.084 0.000 0.863 141 D CB 0.932 41.744 40.800 0.020 0.000 0.973 141 D HN 0.660 nan 8.370 nan 0.000 0.501 142 I N -0.711 119.928 120.570 0.115 0.000 2.752 142 I HA 0.516 4.685 4.170 -0.002 0.000 0.295 142 I C -2.029 174.176 176.117 0.147 0.000 1.219 142 I CA -0.955 60.446 61.300 0.168 0.000 1.030 142 I CB 2.186 40.283 38.000 0.162 0.000 1.259 142 I HN -0.165 nan 8.210 nan 0.000 0.423 143 A N 7.116 130.039 122.820 0.171 0.000 2.343 143 A HA 0.769 5.088 4.320 -0.002 0.000 0.316 143 A C -1.609 176.051 177.584 0.126 0.000 1.104 143 A CA -0.461 51.647 52.037 0.118 0.000 0.768 143 A CB 1.228 20.289 19.000 0.101 0.000 1.213 143 A HN 0.562 nan 8.150 nan 0.000 0.456 144 L N 3.417 124.700 121.223 0.100 0.000 2.272 144 L HA 0.536 4.876 4.340 -0.002 0.000 0.284 144 L C 0.440 177.371 176.870 0.102 0.000 1.045 144 L CA 0.624 55.532 54.840 0.114 0.000 0.842 144 L CB 0.274 42.410 42.059 0.129 0.000 1.224 144 L HN 0.751 nan 8.230 nan 0.000 0.430 145 R N 1.680 122.227 120.500 0.079 0.000 2.707 145 R HA 0.627 4.966 4.340 -0.002 0.000 0.272 145 R C 0.143 176.386 176.300 -0.096 0.000 1.011 145 R CA -0.634 55.471 56.100 0.009 0.000 0.893 145 R CB 1.737 31.903 30.300 -0.222 0.000 1.233 145 R HN 0.465 nan 8.270 nan 0.000 0.464 146 A N 1.233 123.844 122.820 -0.348 0.000 2.178 146 A HA 0.184 4.503 4.320 -0.002 0.000 0.211 146 A C 0.996 178.427 177.584 -0.256 0.000 1.157 146 A CA 0.862 52.480 52.037 -0.698 0.000 0.780 146 A CB -0.096 18.157 19.000 -1.245 0.000 0.828 146 A HN 0.722 nan 8.150 nan 0.000 0.476 151 D N 0.698 121.043 120.400 -0.091 0.000 2.398 151 D HA 0.146 4.785 4.640 -0.002 0.000 0.250 151 D C 0.082 176.419 176.300 0.063 0.000 1.287 151 D CA 0.365 54.370 54.000 0.008 0.000 0.992 151 D CB 0.379 41.219 40.800 0.067 0.000 1.071 151 D HN -0.181 nan 8.370 nan 0.000 0.514 152 S N 2.122 117.838 115.700 0.026 0.000 2.559 152 S HA 0.391 4.860 4.470 -0.002 0.000 0.282 152 S C 1.472 176.129 174.600 0.095 0.000 1.336 152 S CA 0.599 58.812 58.200 0.021 0.000 1.037 152 S CB 0.912 64.093 63.200 -0.033 0.000 0.853 152 S HN 0.825 nan 8.310 nan 0.000 0.523 153 G N 0.989 109.818 108.800 0.048 0.000 2.231 153 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.206 153 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.206 153 G C -0.033 174.862 174.900 -0.008 0.000 0.996 153 G CA -0.420 44.748 45.100 0.113 0.000 0.645 153 G HN 0.572 nan 8.290 nan 0.000 0.498 154 L N 1.977 123.066 121.223 -0.224 0.000 2.426 154 L HA 0.500 4.839 4.340 -0.002 0.000 0.271 154 L C 0.832 177.470 176.870 -0.387 0.000 1.169 154 L CA -0.387 54.164 54.840 -0.483 0.000 0.836 154 L CB 0.494 42.253 42.059 -0.500 0.000 1.112 154 L HN 0.103 nan 8.230 nan 0.000 0.465 155 R N 2.646 122.797 120.500 -0.581 0.000 2.732 155 R HA 0.790 5.129 4.340 -0.002 0.000 0.278 155 R C -0.909 175.030 176.300 -0.602 0.000 0.976 155 R CA -0.897 54.839 56.100 -0.607 0.000 0.963 155 R CB 1.856 31.648 30.300 -0.847 0.000 1.150 155 R HN 0.628 nan 8.270 nan 0.000 0.478 156 A N 2.129 124.758 122.820 -0.318 0.000 2.357 156 A HA 0.531 4.850 4.320 -0.002 0.000 0.295 156 A C -0.699 176.872 177.584 -0.021 0.000 1.121 156 A CA -0.676 51.271 52.037 -0.151 0.000 0.742 156 A CB 1.158 20.091 19.000 -0.112 0.000 1.181 156 A HN 0.491 nan 8.150 nan 0.000 0.454 157 R N 1.582 122.137 120.500 0.090 0.000 2.295 157 R HA 0.417 4.756 4.340 -0.002 0.000 0.324 157 R C -0.425 175.931 176.300 0.094 0.000 0.968 157 R CA -0.470 55.708 56.100 0.130 0.000 0.837 157 R CB 0.041 30.463 30.300 0.203 0.000 1.133 157 R HN 0.859 nan 8.270 nan 0.000 0.450 158 H N 3.520 122.591 119.070 0.002 0.000 2.964 158 H HA 0.079 4.634 4.556 -0.002 0.000 0.328 158 H C 0.255 175.573 175.328 -0.016 0.000 1.030 158 H CA 0.779 56.811 56.048 -0.026 0.000 1.445 158 H CB 0.643 30.389 29.762 -0.026 0.000 1.449 158 H HN 0.675 nan 8.280 nan 0.000 0.581 159 L N 4.468 125.383 121.223 -0.513 0.000 2.519 159 L HA 0.254 4.593 4.340 -0.002 0.000 0.194 159 L C -0.347 176.393 176.870 -0.216 0.000 1.072 159 L CA 0.046 54.737 54.840 -0.249 0.000 0.845 159 L CB 0.206 42.210 42.059 -0.091 0.000 1.138 159 L HN 0.571 nan 8.230 nan 0.000 0.487 160 F N -3.160 116.424 119.950 -0.611 0.000 2.773 160 F HA 0.578 5.104 4.527 -0.001 0.000 0.314 160 F C -1.869 173.821 175.800 -0.184 0.000 1.160 160 F CA -1.430 56.380 58.000 -0.316 0.000 0.920 160 F CB 0.779 39.633 39.000 -0.244 0.000 1.323 160 F HN -0.303 nan 8.300 nan 0.000 0.457 161 D N 1.285 121.799 120.400 0.191 0.000 2.248 161 D HA 0.553 5.192 4.640 -0.002 0.000 0.246 161 D C -1.007 175.373 176.300 0.133 0.000 1.027 161 D CA -0.196 53.877 54.000 0.122 0.000 0.853 161 D CB 2.062 42.949 40.800 0.146 0.000 1.243 161 D HN 0.802 nan 8.370 nan 0.000 0.462 162 S N 1.245 116.910 115.700 -0.057 0.000 2.541 162 S HA 0.642 5.111 4.470 -0.002 0.000 0.280 162 S C -0.398 174.092 174.600 -0.184 0.000 1.112 162 S CA -1.015 57.131 58.200 -0.090 0.000 0.925 162 S CB 2.233 65.441 63.200 0.012 0.000 1.067 162 S HN 0.280 nan 8.310 nan 0.000 0.479 163 R N 1.075 121.538 120.500 -0.061 0.000 2.500 163 R HA 0.542 4.881 4.340 -0.002 0.000 0.277 163 R C -0.883 175.368 176.300 -0.081 0.000 1.026 163 R CA -0.533 55.573 56.100 0.010 0.000 1.058 163 R CB 0.657 30.989 30.300 0.053 0.000 1.078 163 R HN 0.598 nan 8.270 nan 0.000 0.509 164 F N 0.804 120.837 119.950 0.137 0.000 2.370 164 F HA 0.426 4.952 4.527 -0.001 0.000 0.324 164 F C 0.915 176.698 175.800 -0.029 0.000 1.116 164 F CA -0.231 57.795 58.000 0.042 0.000 1.123 164 F CB 0.932 39.937 39.000 0.009 0.000 1.238 164 F HN 0.132 nan 8.300 nan 0.000 0.536 165 R N 0.757 121.319 120.500 0.104 0.000 2.673 165 R HA 0.600 4.939 4.340 -0.002 0.000 0.281 165 R C -1.808 174.427 176.300 -0.110 0.000 0.991 165 R CA -1.051 55.042 56.100 -0.011 0.000 0.896 165 R CB 2.253 32.524 30.300 -0.048 0.000 1.201 165 R HN 0.331 nan 8.270 nan 0.000 0.457 166 V N 5.025 124.860 119.914 -0.133 0.000 2.439 166 V HA 0.471 4.591 4.120 -0.002 0.000 0.282 166 V C 0.378 176.374 176.094 -0.162 0.000 1.039 166 V CA -0.406 61.758 62.300 -0.228 0.000 0.913 166 V CB 1.293 33.022 31.823 -0.156 0.000 0.983 166 V HN 0.572 nan 8.190 nan 0.000 0.460 167 I N 2.027 122.480 120.570 -0.194 0.000 2.994 167 I HA 1.022 5.191 4.170 -0.002 0.000 0.306 167 I C -0.584 175.438 176.117 -0.158 0.000 1.195 167 I CA -1.004 60.211 61.300 -0.142 0.000 1.001 167 I CB 1.806 39.730 38.000 -0.126 0.000 1.244 167 I HN 0.653 nan 8.210 nan 0.000 0.437 168 A N 2.167 124.915 122.820 -0.120 0.000 2.594 168 A HA 0.763 5.083 4.320 -0.002 0.000 0.291 168 A C -0.378 177.182 177.584 -0.040 0.000 1.105 168 A CA -0.206 51.748 52.037 -0.139 0.000 0.694 168 A CB 1.420 20.325 19.000 -0.158 0.000 1.291 168 A HN 1.113 nan 8.150 nan 0.000 0.410 169 S N 0.733 116.431 115.700 -0.003 0.000 2.592 169 S HA 0.432 4.901 4.470 -0.002 0.000 0.271 169 S C -1.920 172.738 174.600 0.096 0.000 1.326 169 S CA -0.640 57.587 58.200 0.045 0.000 1.024 169 S CB 0.717 63.951 63.200 0.057 0.000 0.921 169 S HN 0.357 nan 8.310 nan 0.000 0.527 170 P HA -0.104 nan 4.420 nan 0.000 0.216 170 P C 0.944 178.298 177.300 0.089 0.000 1.150 170 P CA 1.305 64.446 63.100 0.069 0.000 0.843 170 P CB -0.012 31.713 31.700 0.043 0.000 0.787 171 E N -1.958 118.300 120.200 0.097 0.000 2.106 171 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 171 E C 1.933 178.625 176.600 0.153 0.000 0.984 171 E CA 0.945 57.405 56.400 0.101 0.000 0.806 171 E CB -1.033 28.722 29.700 0.091 0.000 0.750 171 E HN 0.373 nan 8.360 nan 0.000 0.458 172 Y N 0.694 121.043 120.300 0.082 0.000 2.184 172 Y HA -0.103 4.446 4.550 -0.002 0.000 0.290 172 Y C 1.700 177.723 175.900 0.206 0.000 1.129 172 Y CA 1.307 59.493 58.100 0.144 0.000 1.144 172 Y CB -0.060 38.418 38.460 0.031 0.000 0.995 172 Y HN -0.044 nan 8.280 nan 0.000 0.513 173 L N -0.136 121.245 121.223 0.263 0.000 2.141 173 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 173 L C 2.723 179.630 176.870 0.061 0.000 1.094 173 L CA 1.065 56.005 54.840 0.168 0.000 0.763 173 L CB -0.839 41.310 42.059 0.150 0.000 0.908 173 L HN 0.335 nan 8.230 nan 0.000 0.437 174 A N -0.184 122.661 122.820 0.042 0.000 1.969 174 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 174 A C 2.320 179.868 177.584 -0.059 0.000 1.169 174 A CA 1.348 53.385 52.037 -0.000 0.000 0.635 174 A CB -0.189 18.815 19.000 0.007 0.000 0.810 174 A HN 0.309 nan 8.150 nan 0.000 0.445 175 K N -1.752 118.587 120.400 -0.102 0.000 2.262 175 K HA 0.021 4.340 4.320 -0.002 0.000 0.200 175 K C 0.738 177.016 176.600 -0.538 0.000 1.049 175 K CA 1.094 57.204 56.287 -0.295 0.000 0.979 175 K CB 0.032 32.332 32.500 -0.333 0.000 0.773 175 K HN 0.672 nan 8.250 nan 0.000 0.474 176 H N -1.107 117.784 119.070 -0.299 0.000 3.058 176 H HA 0.241 4.796 4.556 -0.002 0.000 0.266 176 H C 0.253 175.554 175.328 -0.044 0.000 1.135 176 H CA 0.212 56.094 56.048 -0.276 0.000 1.174 176 H CB 1.248 30.666 29.762 -0.572 0.000 1.581 176 H HN 0.278 nan 8.280 nan 0.000 0.553 177 G N 1.055 109.903 108.800 0.079 0.000 2.846 177 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.660 177 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.660 177 G C 0.124 175.159 174.900 0.224 0.000 1.464 177 G CA -0.249 44.930 45.100 0.132 0.000 0.891 177 G HN 0.584 nan 8.290 nan 0.000 0.552 178 T N -0.108 114.528 114.554 0.137 0.000 2.794 178 T HA 0.735 5.084 4.350 -0.002 0.000 0.280 178 T C -2.004 172.733 174.700 0.062 0.000 0.987 178 T CA -1.095 61.046 62.100 0.068 0.000 0.993 178 T CB 2.285 71.177 68.868 0.040 0.000 0.939 178 T HN 0.670 nan 8.240 nan 0.000 0.449 179 P HA 0.221 nan 4.420 nan 0.000 0.271 179 P C 0.062 177.369 177.300 0.012 0.000 1.216 179 P CA -0.262 62.852 63.100 0.022 0.000 0.771 179 P CB 0.930 32.573 31.700 -0.095 0.000 0.864 180 Q N 0.332 120.150 119.800 0.030 0.000 2.352 180 Q HA 0.118 4.457 4.340 -0.002 0.000 0.212 180 Q C 0.803 176.804 176.000 0.002 0.000 0.888 180 Q CA 0.539 56.351 55.803 0.015 0.000 0.934 180 Q CB 0.351 29.102 28.738 0.022 0.000 1.093 180 Q HN 0.657 nan 8.270 nan 0.000 0.523 181 S N -1.988 113.708 115.700 -0.006 0.000 2.618 181 S HA 0.383 4.852 4.470 -0.002 0.000 0.277 181 S C 0.681 175.238 174.600 -0.071 0.000 1.138 181 S CA -0.435 57.750 58.200 -0.025 0.000 0.844 181 S CB 1.521 64.712 63.200 -0.014 0.000 1.127 181 S HN -0.080 nan 8.310 nan 0.000 0.474 182 T N 1.551 116.042 114.554 -0.105 0.000 2.833 182 T HA -0.053 4.296 4.350 -0.002 0.000 0.269 182 T C 1.230 175.691 174.700 -0.397 0.000 1.054 182 T CA 2.082 64.033 62.100 -0.248 0.000 1.135 182 T CB -0.498 68.261 68.868 -0.182 0.000 0.869 182 T HN 0.738 nan 8.240 nan 0.000 0.466 183 E N 1.264 121.360 120.200 -0.174 0.000 2.204 183 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 183 E C 2.099 178.669 176.600 -0.050 0.000 0.989 183 E CA 0.719 57.071 56.400 -0.079 0.000 0.824 183 E CB -0.191 29.513 29.700 0.006 0.000 0.756 183 E HN 0.583 nan 8.360 nan 0.000 0.477 184 E N 0.148 120.325 120.200 -0.039 0.000 2.338 184 E HA -0.092 4.257 4.350 -0.002 0.000 0.197 184 E C 1.637 178.307 176.600 0.118 0.000 1.007 184 E CA 0.211 56.639 56.400 0.048 0.000 0.849 184 E CB -0.078 29.677 29.700 0.092 0.000 0.774 184 E HN 0.289 nan 8.360 nan 0.000 0.506 185 L N 0.550 121.756 121.223 -0.029 0.000 2.187 185 L HA -0.205 4.134 4.340 -0.002 0.000 0.213 185 L C 2.512 179.465 176.870 0.139 0.000 1.100 185 L CA 0.756 55.605 54.840 0.015 0.000 0.765 185 L CB -0.469 41.407 42.059 -0.304 0.000 0.904 185 L HN 0.163 nan 8.230 nan 0.000 0.437 186 A N 0.303 123.216 122.820 0.155 0.000 1.978 186 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 186 A C 2.331 179.954 177.584 0.065 0.000 1.170 186 A CA 1.753 53.876 52.037 0.143 0.000 0.636 186 A CB -0.958 18.121 19.000 0.132 0.000 0.810 186 A HN 0.452 nan 8.150 nan 0.000 0.448 187 G N -2.101 106.722 108.800 0.039 0.000 2.712 187 G HA2 0.229 4.188 3.960 -0.002 0.000 0.212 187 G HA3 0.229 4.188 3.960 -0.002 0.000 0.212 187 G C 0.544 175.364 174.900 -0.134 0.000 1.142 187 G CA 0.252 45.313 45.100 -0.064 0.000 0.789 187 G HN 0.654 nan 8.290 nan 0.000 0.535 188 H N -0.914 118.185 119.070 0.048 0.000 2.570 188 H HA 0.475 5.030 4.556 -0.001 0.000 0.342 188 H C -0.147 175.202 175.328 0.034 0.000 1.245 188 H CA -0.468 55.632 56.048 0.087 0.000 1.318 188 H CB 0.982 30.831 29.762 0.145 0.000 1.694 188 H HN 0.010 nan 8.280 nan 0.000 0.592 189 Q N 0.940 120.854 119.800 0.190 0.000 2.349 189 Q HA 0.302 4.641 4.340 -0.002 0.000 0.254 189 Q C -1.058 174.947 176.000 0.009 0.000 0.980 189 Q CA -0.355 55.455 55.803 0.012 0.000 0.924 189 Q CB 0.722 29.410 28.738 -0.083 0.000 1.209 189 Q HN 0.419 nan 8.270 nan 0.000 0.445 190 C N 4.521 123.850 119.300 0.048 0.000 2.303 190 C HA 0.519 4.978 4.460 -0.002 0.000 0.326 190 C C 0.084 175.159 174.990 0.141 0.000 1.285 190 C CA -0.879 58.206 59.018 0.112 0.000 1.675 190 C CB -0.123 27.565 27.740 -0.088 0.000 2.289 190 C HN 0.711 nan 8.230 nan 0.000 0.512 191 L N 3.340 124.688 121.223 0.209 0.000 2.325 191 L HA 0.814 5.153 4.340 -0.002 0.000 0.279 191 L C 0.718 177.729 176.870 0.235 0.000 1.054 191 L CA 0.157 55.098 54.840 0.169 0.000 0.804 191 L CB 0.992 43.104 42.059 0.088 0.000 1.200 191 L HN 0.862 nan 8.230 nan 0.000 0.436 192 G N 0.796 109.690 108.800 0.157 0.000 3.022 192 G HA2 0.648 4.607 3.960 -0.002 0.000 0.284 192 G HA3 0.648 4.607 3.960 -0.002 0.000 0.284 192 G C -1.508 173.415 174.900 0.039 0.000 1.375 192 G CA -0.591 44.621 45.100 0.188 0.000 0.902 192 G HN 0.219 nan 8.290 nan 0.000 0.538 193 F N 0.508 120.529 119.950 0.117 0.000 2.384 193 F HA 0.306 4.832 4.527 -0.002 0.000 0.338 193 F C 2.258 178.091 175.800 0.056 0.000 1.103 193 F CA 0.242 58.290 58.000 0.079 0.000 1.157 193 F CB 1.905 40.948 39.000 0.072 0.000 1.167 193 F HN 0.560 nan 8.300 nan 0.000 0.529 194 T N -0.872 113.803 114.554 0.202 0.000 2.746 194 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 194 T C 0.070 174.851 174.700 0.136 0.000 1.039 194 T CA 1.369 63.546 62.100 0.127 0.000 1.142 194 T CB -0.503 68.416 68.868 0.085 0.000 0.866 194 T HN 0.715 nan 8.240 nan 0.000 0.444 195 E N 0.435 120.743 120.200 0.180 0.000 2.380 195 E HA 0.512 4.861 4.350 -0.002 0.000 0.281 195 E C -3.352 173.300 176.600 0.086 0.000 0.999 195 E CA -2.441 54.026 56.400 0.110 0.000 0.800 195 E CB 0.913 30.654 29.700 0.068 0.000 1.228 195 E HN 0.063 nan 8.360 nan 0.000 0.436 196 P HA 0.114 nan 4.420 nan 0.000 0.279 196 P C 0.593 177.883 177.300 -0.018 0.000 1.239 196 P CA -0.177 62.904 63.100 -0.032 0.000 0.789 196 P CB 1.352 33.008 31.700 -0.073 0.000 0.933 197 G N 1.662 110.466 108.800 0.006 0.000 2.471 197 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 197 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 197 G C 1.500 176.397 174.900 -0.006 0.000 1.125 197 G CA 0.818 45.929 45.100 0.018 0.000 0.775 197 G HN 0.612 nan 8.290 nan 0.000 0.548 198 S N 0.462 116.142 115.700 -0.034 0.000 2.419 198 S HA -0.049 4.420 4.470 -0.002 0.000 0.235 198 S C 2.099 176.661 174.600 -0.063 0.000 1.019 198 S CA 0.892 59.062 58.200 -0.049 0.000 0.982 198 S CB -0.242 62.923 63.200 -0.059 0.000 0.789 198 S HN 0.083 nan 8.310 nan 0.000 0.490 199 L N 2.323 123.492 121.223 -0.090 0.000 2.376 199 L HA 0.172 4.511 4.340 -0.002 0.000 0.219 199 L C 1.591 178.527 176.870 0.110 0.000 1.133 199 L CA 0.966 55.735 54.840 -0.118 0.000 0.816 199 L CB -1.024 40.788 42.059 -0.413 0.000 0.933 199 L HN 0.316 nan 8.230 nan 0.000 0.449 200 N N -1.309 117.478 118.700 0.145 0.000 2.461 200 N HA -0.006 4.733 4.740 -0.002 0.000 0.188 200 N C 0.158 175.690 175.510 0.037 0.000 1.134 200 N CA 0.229 53.389 53.050 0.184 0.000 0.878 200 N CB -0.091 38.452 38.487 0.093 0.000 0.972 200 N HN 0.202 nan 8.380 nan 0.000 0.456 201 T N 2.042 116.621 114.554 0.041 0.000 2.776 201 T HA 0.084 4.433 4.350 -0.002 0.000 0.292 201 T C 0.146 174.938 174.700 0.154 0.000 0.921 201 T CA -0.466 61.645 62.100 0.017 0.000 1.038 201 T CB 0.194 69.048 68.868 -0.023 0.000 0.910 201 T HN 0.076 nan 8.240 nan 0.000 0.536 202 W N 1.531 122.794 121.300 -0.062 0.000 2.129 202 W HA 0.473 5.132 4.660 -0.001 0.000 0.349 202 W C 1.027 177.489 176.519 -0.095 0.000 1.279 202 W CA -1.658 55.637 57.345 -0.082 0.000 1.306 202 W CB 0.124 29.606 29.460 0.035 0.000 1.140 202 W HN 0.600 nan 8.180 nan 0.000 0.613 203 A N 1.697 124.541 122.820 0.041 0.000 2.359 203 A HA 0.290 4.610 4.320 -0.002 0.000 0.240 203 A C -0.168 177.485 177.584 0.115 0.000 1.306 203 A CA -0.011 52.046 52.037 0.033 0.000 0.898 203 A CB -0.445 18.562 19.000 0.012 0.000 0.956 203 A HN 0.262 nan 8.150 nan 0.000 0.497 204 V N 1.411 121.437 119.914 0.187 0.000 2.370 204 V HA 0.443 4.562 4.120 -0.002 0.000 0.283 204 V C -0.479 175.708 176.094 0.155 0.000 1.023 204 V CA -0.800 61.597 62.300 0.161 0.000 0.857 204 V CB 1.235 33.170 31.823 0.186 0.000 0.985 204 V HN 0.393 nan 8.190 nan 0.000 0.443 205 L N 6.279 127.563 121.223 0.103 0.000 2.312 205 L HA 0.473 4.812 4.340 -0.002 0.000 0.281 205 L C 0.304 177.219 176.870 0.074 0.000 1.070 205 L CA -0.800 54.096 54.840 0.093 0.000 0.805 205 L CB 1.303 43.404 42.059 0.070 0.000 1.174 205 L HN 0.753 nan 8.230 nan 0.000 0.434 206 D N 2.291 122.746 120.400 0.093 0.000 2.376 206 D HA 0.147 4.786 4.640 -0.002 0.000 0.268 206 D C 1.063 177.392 176.300 0.048 0.000 1.252 206 D CA -0.079 53.965 54.000 0.073 0.000 1.041 206 D CB 0.606 41.481 40.800 0.126 0.000 1.109 206 D HN 0.483 nan 8.370 nan 0.000 0.552 207 A N -1.002 121.842 122.820 0.040 0.000 1.972 207 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 207 A C 1.979 179.582 177.584 0.031 0.000 1.169 207 A CA 1.541 53.596 52.037 0.030 0.000 0.635 207 A CB -0.752 18.264 19.000 0.026 0.000 0.810 207 A HN 0.487 nan 8.150 nan 0.000 0.446 208 Q N -1.563 118.259 119.800 0.036 0.000 2.425 208 Q HA 0.330 4.669 4.340 -0.002 0.000 0.204 208 Q C 1.069 177.089 176.000 0.033 0.000 0.933 208 Q CA 0.766 56.588 55.803 0.031 0.000 0.939 208 Q CB 0.162 28.918 28.738 0.030 0.000 1.044 208 Q HN 0.929 nan 8.270 nan 0.000 0.513 209 G N 0.601 109.425 108.800 0.040 0.000 2.142 209 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.225 209 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.225 209 G C -0.513 174.415 174.900 0.047 0.000 1.015 209 G CA -0.307 44.818 45.100 0.042 0.000 0.716 209 G HN 0.215 nan 8.290 nan 0.000 0.508 210 N N 1.273 120.006 118.700 0.056 0.000 2.399 210 N HA 0.487 5.226 4.740 -0.002 0.000 0.295 210 N C -2.566 172.993 175.510 0.083 0.000 1.048 210 N CA -1.367 51.716 53.050 0.056 0.000 0.886 210 N CB 2.233 40.747 38.487 0.044 0.000 1.185 210 N HN 0.105 nan 8.380 nan 0.000 0.487 211 P HA -0.026 nan 4.420 nan 0.000 0.267 211 P C -0.696 176.677 177.300 0.121 0.000 1.205 211 P CA 0.035 63.197 63.100 0.103 0.000 0.765 211 P CB 0.253 31.991 31.700 0.063 0.000 0.828 212 Y N 4.072 124.392 120.300 0.033 0.000 2.480 212 Y HA 0.124 4.673 4.550 -0.002 0.000 0.341 212 Y C 0.611 176.450 175.900 -0.101 0.000 1.031 212 Y CA 0.128 58.214 58.100 -0.022 0.000 1.295 212 Y CB 0.499 38.958 38.460 -0.002 0.000 1.162 212 Y HN 0.218 nan 8.280 nan 0.000 0.523 213 K N 8.107 128.205 120.400 -0.504 0.000 2.227 213 K HA 0.361 4.680 4.320 -0.002 0.000 0.280 213 K C -0.594 175.556 176.600 -0.750 0.000 1.041 213 K CA -0.566 55.431 56.287 -0.483 0.000 0.905 213 K CB 0.908 33.228 32.500 -0.300 0.000 1.068 213 K HN 0.697 nan 8.250 nan 0.000 0.470 214 I N -1.007 119.177 120.570 -0.644 0.000 2.676 214 I HA 0.335 4.504 4.170 -0.002 0.000 0.309 214 I C 0.057 175.981 176.117 -0.322 0.000 0.990 214 I CA -0.616 60.331 61.300 -0.590 0.000 1.168 214 I CB 1.926 39.444 38.000 -0.804 0.000 1.343 214 I HN 0.391 nan 8.210 nan 0.000 0.482 215 S N 3.887 119.456 115.700 -0.220 0.000 2.464 215 S HA 0.479 4.948 4.470 -0.002 0.000 0.313 215 S C -2.278 172.298 174.600 -0.039 0.000 1.078 215 S CA -1.263 56.876 58.200 -0.101 0.000 1.096 215 S CB -0.046 63.117 63.200 -0.063 0.000 1.032 215 S HN 0.608 nan 8.310 nan 0.000 0.498 216 P HA 0.083 nan 4.420 nan 0.000 0.266 216 P C 0.371 177.752 177.300 0.134 0.000 1.215 216 P CA 0.036 63.175 63.100 0.065 0.000 0.763 216 P CB 0.699 32.447 31.700 0.080 0.000 0.806 217 H N 4.326 123.433 119.070 0.060 0.000 2.270 217 H HA 0.009 4.564 4.556 -0.002 0.000 0.299 217 H C 0.087 175.619 175.328 0.340 0.000 1.077 217 H CA 1.575 57.688 56.048 0.107 0.000 1.294 217 H CB -0.195 29.550 29.762 -0.029 0.000 1.371 217 H HN 0.226 nan 8.280 nan 0.000 0.491 218 F N 0.376 120.289 119.950 -0.061 0.000 2.470 218 F HA 0.402 4.928 4.527 -0.002 0.000 0.329 218 F C 0.663 176.435 175.800 -0.047 0.000 1.072 218 F CA -0.782 57.153 58.000 -0.108 0.000 0.989 218 F CB 1.374 40.335 39.000 -0.065 0.000 1.193 218 F HN 0.135 nan 8.300 nan 0.000 0.481 219 T N -0.557 114.051 114.554 0.091 0.000 2.916 219 T HA 0.962 5.311 4.350 -0.002 0.000 0.292 219 T C -0.921 173.766 174.700 -0.022 0.000 1.064 219 T CA -0.836 61.284 62.100 0.034 0.000 1.011 219 T CB 2.169 71.056 68.868 0.033 0.000 1.152 219 T HN 0.893 nan 8.240 nan 0.000 0.510 220 A N 0.487 123.273 122.820 -0.056 0.000 2.606 220 A HA 0.711 5.030 4.320 -0.002 0.000 0.293 220 A C 0.803 178.372 177.584 -0.025 0.000 1.082 220 A CA -0.232 51.763 52.037 -0.070 0.000 0.685 220 A CB 1.018 19.948 19.000 -0.117 0.000 1.284 220 A HN 1.354 nan 8.150 nan 0.000 0.408 221 S N -0.346 115.370 115.700 0.027 0.000 2.496 221 S HA 0.262 4.731 4.470 -0.002 0.000 0.224 221 S C 0.800 175.515 174.600 0.192 0.000 0.996 221 S CA 0.961 59.231 58.200 0.115 0.000 0.927 221 S CB -0.146 63.101 63.200 0.079 0.000 0.774 221 S HN 1.637 nan 8.310 nan 0.000 0.524 222 S N -0.874 114.885 115.700 0.097 0.000 2.549 222 S HA 0.632 5.101 4.470 -0.002 0.000 0.280 222 S C 0.898 175.505 174.600 0.011 0.000 1.109 222 S CA -0.180 58.119 58.200 0.165 0.000 0.905 222 S CB 1.316 64.585 63.200 0.116 0.000 1.081 222 S HN 0.238 nan 8.310 nan 0.000 0.477 223 G N 1.774 110.695 108.800 0.202 0.000 2.471 223 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.219 223 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.219 223 G C 1.035 175.942 174.900 0.012 0.000 1.125 223 G CA 0.942 46.090 45.100 0.081 0.000 0.775 223 G HN 0.730 nan 8.290 nan 0.000 0.548 224 E N 0.612 120.854 120.200 0.070 0.000 2.106 224 E HA -0.033 4.316 4.350 -0.002 0.000 0.192 224 E C 2.426 179.042 176.600 0.027 0.000 0.984 224 E CA 0.619 57.064 56.400 0.076 0.000 0.806 224 E CB -0.267 29.506 29.700 0.122 0.000 0.750 224 E HN 0.514 nan 8.360 nan 0.000 0.458 225 I N 0.147 120.716 120.570 -0.001 0.000 2.226 225 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 225 I C 2.183 178.272 176.117 -0.047 0.000 1.100 225 I CA 0.829 62.117 61.300 -0.020 0.000 1.374 225 I CB -0.278 37.704 38.000 -0.030 0.000 1.057 225 I HN 0.150 nan 8.210 nan 0.000 0.413 226 L N 0.311 121.466 121.223 -0.113 0.000 2.083 226 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 226 L C 2.796 179.616 176.870 -0.083 0.000 1.083 226 L CA 1.225 55.986 54.840 -0.130 0.000 0.752 226 L CB -0.579 41.328 42.059 -0.254 0.000 0.899 226 L HN 0.238 nan 8.230 nan 0.000 0.433 227 R N -0.132 120.327 120.500 -0.069 0.000 2.091 227 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 227 R C 2.405 178.691 176.300 -0.023 0.000 1.136 227 R CA 1.914 57.982 56.100 -0.055 0.000 0.959 227 R CB -0.088 30.187 30.300 -0.042 0.000 0.856 227 R HN 0.215 nan 8.270 nan 0.000 0.437 228 S N 0.867 116.567 115.700 -0.001 0.000 2.355 228 S HA -0.080 4.389 4.470 -0.002 0.000 0.222 228 S C 1.899 176.509 174.600 0.017 0.000 1.031 228 S CA 1.164 59.373 58.200 0.015 0.000 0.993 228 S CB -0.191 63.024 63.200 0.025 0.000 0.859 228 S HN 0.269 nan 8.310 nan 0.000 0.453 229 L N 0.592 121.826 121.223 0.017 0.000 2.012 229 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 229 L C 2.791 179.660 176.870 -0.001 0.000 1.073 229 L CA 1.093 55.956 54.840 0.038 0.000 0.748 229 L CB -0.730 41.369 42.059 0.068 0.000 0.891 229 L HN 0.458 nan 8.230 nan 0.000 0.431 230 C N 0.360 119.636 119.300 -0.039 0.000 2.413 230 C HA -0.188 4.271 4.460 -0.002 0.000 0.277 230 C C 2.807 177.772 174.990 -0.042 0.000 1.228 230 C CA 0.877 59.849 59.018 -0.077 0.000 1.731 230 C CB -0.826 26.854 27.740 -0.099 0.000 2.042 230 C HN 0.412 nan 8.230 nan 0.000 0.468 231 L N 0.765 121.976 121.223 -0.020 0.000 2.081 231 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 231 L C 2.528 179.411 176.870 0.023 0.000 1.080 231 L CA 1.971 56.812 54.840 0.002 0.000 0.754 231 L CB -0.471 41.593 42.059 0.009 0.000 0.893 231 L HN 0.362 nan 8.230 nan 0.000 0.433 232 S N -0.686 115.031 115.700 0.029 0.000 2.603 232 S HA 0.140 4.609 4.470 -0.002 0.000 0.220 232 S C 1.341 175.981 174.600 0.068 0.000 0.967 232 S CA 0.675 58.904 58.200 0.049 0.000 0.920 232 S CB 0.385 63.619 63.200 0.056 0.000 0.773 232 S HN 0.661 nan 8.310 nan 0.000 0.529 233 G N 0.008 108.846 108.800 0.064 0.000 2.131 233 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.223 233 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.223 233 G C 0.629 175.610 174.900 0.134 0.000 0.990 233 G CA 0.075 45.252 45.100 0.127 0.000 0.671 233 G HN 0.539 nan 8.290 nan 0.000 0.521 234 C N 0.025 119.335 119.300 0.015 0.000 2.514 234 C HA 0.613 5.072 4.460 -0.002 0.000 0.271 234 C C 1.931 176.812 174.990 -0.181 0.000 1.399 234 C CA 1.314 60.300 59.018 -0.054 0.000 1.765 234 C CB -0.940 26.767 27.740 -0.054 0.000 1.893 234 C HN 1.667 nan 8.230 nan 0.000 0.531 235 G N -0.485 108.097 108.800 -0.363 0.000 2.344 235 G HA2 0.313 4.272 3.960 -0.002 0.000 0.282 235 G HA3 0.313 4.272 3.960 -0.002 0.000 0.282 235 G C -1.553 172.948 174.900 -0.664 0.000 1.281 235 G CA -0.731 43.956 45.100 -0.688 0.000 0.877 235 G HN 0.068 nan 8.290 nan 0.000 0.494 236 I N 0.977 121.298 120.570 -0.415 0.000 2.392 236 I HA 0.611 4.780 4.170 -0.002 0.000 0.295 236 I C 0.378 176.512 176.117 0.028 0.000 0.985 236 I CA -1.095 60.090 61.300 -0.192 0.000 1.221 236 I CB 1.612 39.594 38.000 -0.030 0.000 1.366 236 I HN 0.593 nan 8.210 nan 0.000 0.467 237 V N 2.419 122.226 119.914 -0.178 0.000 3.040 237 V HA 0.562 4.681 4.120 -0.002 0.000 0.312 237 V C -0.935 174.708 176.094 -0.752 0.000 1.115 237 V CA -0.845 61.266 62.300 -0.314 0.000 0.998 237 V CB 1.762 33.475 31.823 -0.183 0.000 1.042 237 V HN 0.914 nan 8.190 nan 0.000 0.433 238 C N 4.095 122.785 119.300 -1.016 0.000 2.293 238 C HA 0.867 5.326 4.460 -0.002 0.000 0.323 238 C C -0.561 174.253 174.990 -0.293 0.000 1.240 238 C CA -0.219 58.262 59.018 -0.894 0.000 1.497 238 C CB -1.242 25.524 27.740 -1.623 0.000 2.171 238 C HN 0.894 nan 8.230 nan 0.000 0.465 239 L N 4.290 125.468 121.223 -0.075 0.000 2.359 239 L HA 0.531 4.870 4.340 -0.002 0.000 0.256 239 L C 0.330 177.238 176.870 0.063 0.000 1.026 239 L CA -0.476 54.408 54.840 0.073 0.000 0.828 239 L CB 2.115 44.123 42.059 -0.085 0.000 1.406 239 L HN 0.456 nan 8.230 nan 0.000 0.413 240 S N 0.437 116.069 115.700 -0.114 0.000 2.562 240 S HA -0.016 4.453 4.470 -0.002 0.000 0.281 240 S C 0.444 174.774 174.600 -0.450 0.000 1.333 240 S CA -0.408 57.557 58.200 -0.392 0.000 1.052 240 S CB 0.928 63.836 63.200 -0.487 0.000 0.884 240 S HN 0.799 nan 8.310 nan 0.000 0.506 241 D N 2.755 122.987 120.400 -0.280 0.000 2.149 241 D HA -0.267 4.372 4.640 -0.002 0.000 0.194 241 D C 1.392 177.558 176.300 -0.223 0.000 1.001 241 D CA 1.628 55.514 54.000 -0.189 0.000 0.849 241 D CB -0.635 40.112 40.800 -0.087 0.000 0.939 241 D HN 0.702 nan 8.370 nan 0.000 0.449 242 F N -0.362 119.455 119.950 -0.222 0.000 2.451 242 F HA 0.122 4.648 4.527 -0.002 0.000 0.299 242 F C 1.924 177.544 175.800 -0.301 0.000 1.101 242 F CA 0.061 57.900 58.000 -0.268 0.000 1.436 242 F CB -0.396 38.377 39.000 -0.379 0.000 1.074 242 F HN 0.015 nan 8.300 nan 0.000 0.553 243 L N 1.525 122.215 121.223 -0.890 0.000 2.131 243 L HA 0.041 4.380 4.340 -0.002 0.000 0.206 243 L C 2.001 178.540 176.870 -0.551 0.000 1.087 243 L CA 1.671 55.990 54.840 -0.868 0.000 0.767 243 L CB -0.401 41.190 42.059 -0.780 0.000 0.917 243 L HN 0.242 nan 8.230 nan 0.000 0.441 244 V N -6.391 113.312 119.914 -0.351 0.000 3.604 244 V HA 0.225 4.344 4.120 -0.002 0.000 0.277 244 V C 1.761 177.776 176.094 -0.131 0.000 1.399 244 V CA 0.331 62.507 62.300 -0.207 0.000 1.034 244 V CB -0.116 31.600 31.823 -0.179 0.000 0.824 244 V HN 0.094 nan 8.190 nan 0.000 0.439 245 D N 1.943 122.268 120.400 -0.126 0.000 2.123 245 D HA -0.187 4.452 4.640 -0.002 0.000 0.196 245 D C 2.021 178.292 176.300 -0.050 0.000 0.992 245 D CA 1.695 55.649 54.000 -0.077 0.000 0.833 245 D CB -0.203 40.557 40.800 -0.067 0.000 0.954 245 D HN 0.489 nan 8.370 nan 0.000 0.455 246 N N 0.686 119.363 118.700 -0.038 0.000 2.188 246 N HA -0.117 4.622 4.740 -0.002 0.000 0.184 246 N C 1.102 176.606 175.510 -0.011 0.000 1.018 246 N CA 0.782 53.825 53.050 -0.012 0.000 0.858 246 N CB 0.046 38.543 38.487 0.017 0.000 0.989 246 N HN 0.141 nan 8.380 nan 0.000 0.426 247 D N 0.773 121.162 120.400 -0.019 0.000 2.117 247 D HA -0.096 4.543 4.640 -0.002 0.000 0.197 247 D C 2.070 178.357 176.300 -0.022 0.000 0.987 247 D CA 0.630 54.620 54.000 -0.017 0.000 0.829 247 D CB -0.113 40.671 40.800 -0.027 0.000 0.961 247 D HN 0.379 nan 8.370 nan 0.000 0.460 248 I N 1.288 121.838 120.570 -0.034 0.000 2.286 248 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 248 I C 2.552 178.657 176.117 -0.020 0.000 1.115 248 I CA 0.851 62.133 61.300 -0.030 0.000 1.392 248 I CB -0.191 37.786 38.000 -0.039 0.000 1.065 248 I HN -0.088 nan 8.210 nan 0.000 0.418 249 A N 0.616 123.424 122.820 -0.019 0.000 1.877 249 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 249 A C 2.148 179.727 177.584 -0.008 0.000 1.186 249 A CA 1.673 53.702 52.037 -0.013 0.000 0.620 249 A CB -0.585 18.407 19.000 -0.013 0.000 0.822 249 A HN 0.453 nan 8.150 nan 0.000 0.443 250 E N -1.528 118.669 120.200 -0.006 0.000 2.478 250 E HA 0.194 4.543 4.350 -0.002 0.000 0.198 250 E C 1.158 177.758 176.600 -0.000 0.000 1.046 250 E CA 0.296 56.695 56.400 -0.001 0.000 0.870 250 E CB -0.195 29.507 29.700 0.003 0.000 0.818 250 E HN 0.792 nan 8.360 nan 0.000 0.527 251 G N 1.693 110.491 108.800 -0.003 0.000 2.148 251 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.254 251 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.254 251 G C 0.843 175.744 174.900 0.002 0.000 0.981 251 G CA 0.717 45.817 45.100 -0.001 0.000 0.670 251 G HN 0.259 nan 8.290 nan 0.000 0.528 252 K N -0.925 119.476 120.400 0.000 0.000 2.167 252 K HA 0.303 4.622 4.320 -0.002 0.000 0.203 252 K C 1.038 177.637 176.600 -0.002 0.000 1.052 252 K CA 0.646 56.935 56.287 0.004 0.000 0.956 252 K CB 0.206 32.709 32.500 0.005 0.000 0.735 252 K HN 0.426 nan 8.250 nan 0.000 0.451 253 L N 1.382 122.597 121.223 -0.014 0.000 2.370 253 L HA 0.398 4.737 4.340 -0.002 0.000 0.266 253 L C -0.835 176.020 176.870 -0.025 0.000 1.002 253 L CA -1.074 53.750 54.840 -0.026 0.000 0.818 253 L CB 2.034 44.064 42.059 -0.049 0.000 1.325 253 L HN -0.092 nan 8.230 nan 0.000 0.418 254 I N 3.062 123.617 120.570 -0.025 0.000 2.378 254 I HA 0.370 4.539 4.170 -0.002 0.000 0.291 254 I C -2.288 173.808 176.117 -0.036 0.000 0.992 254 I CA -2.820 58.468 61.300 -0.020 0.000 1.154 254 I CB 1.306 39.306 38.000 -0.000 0.000 1.315 254 I HN 0.187 nan 8.210 nan 0.000 0.448 255 P HA 0.309 nan 4.420 nan 0.000 0.271 255 P C -0.649 176.631 177.300 -0.033 0.000 1.220 255 P CA -0.056 63.020 63.100 -0.040 0.000 0.768 255 P CB 0.648 32.330 31.700 -0.030 0.000 0.848 256 L N 3.630 124.827 121.223 -0.043 0.000 2.322 256 L HA 0.433 4.772 4.340 -0.002 0.000 0.269 256 L C 0.710 177.565 176.870 -0.025 0.000 1.012 256 L CA -1.230 53.588 54.840 -0.037 0.000 0.815 256 L CB 0.763 42.789 42.059 -0.054 0.000 1.295 256 L HN 0.267 nan 8.230 nan 0.000 0.438 257 L N 1.183 122.396 121.223 -0.018 0.000 3.854 257 L HA -0.324 4.015 4.340 -0.002 0.000 0.460 257 L C 1.485 178.356 176.870 0.001 0.000 1.228 257 L CA 0.314 55.149 54.840 -0.008 0.000 0.760 257 L CB -1.253 40.800 42.059 -0.011 0.000 1.597 257 L HN 0.946 nan 8.230 nan 0.000 0.852 258 A N 0.158 122.978 122.820 0.001 0.000 1.902 258 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 258 A C 2.092 179.685 177.584 0.015 0.000 1.181 258 A CA 1.950 53.990 52.037 0.006 0.000 0.623 258 A CB -0.146 18.856 19.000 0.003 0.000 0.818 258 A HN 0.713 nan 8.150 nan 0.000 0.443 259 E N -0.806 119.402 120.200 0.013 0.000 2.152 259 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 259 E C 2.128 178.742 176.600 0.023 0.000 0.983 259 E CA 1.261 57.672 56.400 0.017 0.000 0.818 259 E CB -0.111 29.597 29.700 0.014 0.000 0.758 259 E HN 0.657 nan 8.360 nan 0.000 0.467 260 Q N 0.063 119.876 119.800 0.022 0.000 2.378 260 Q HA 0.010 4.349 4.340 -0.002 0.000 0.205 260 Q C 0.765 176.792 176.000 0.045 0.000 0.954 260 Q CA 0.612 56.432 55.803 0.029 0.000 0.901 260 Q CB 0.359 29.107 28.738 0.017 0.000 0.981 260 Q HN -0.003 nan 8.270 nan 0.000 0.483 261 T N -0.265 114.316 114.554 0.045 0.000 2.851 261 T HA 0.208 4.557 4.350 -0.002 0.000 0.298 261 T C 0.101 174.845 174.700 0.074 0.000 0.977 261 T CA -0.324 61.813 62.100 0.062 0.000 1.126 261 T CB 0.707 69.605 68.868 0.050 0.000 0.916 261 T HN 0.163 nan 8.240 nan 0.000 0.529 262 S N 2.935 118.692 115.700 0.095 0.000 2.558 262 S HA 0.008 4.477 4.470 -0.002 0.000 0.288 262 S C 1.344 176.010 174.600 0.109 0.000 1.318 262 S CA -0.166 58.095 58.200 0.102 0.000 1.056 262 S CB 0.228 63.501 63.200 0.122 0.000 0.853 262 S HN 0.885 nan 8.310 nan 0.000 0.505 263 D N 3.133 123.586 120.400 0.089 0.000 2.333 263 D HA -0.005 4.634 4.640 -0.002 0.000 0.208 263 D C -0.036 176.322 176.300 0.097 0.000 0.984 263 D CA 0.255 54.304 54.000 0.081 0.000 0.873 263 D CB -0.058 40.776 40.800 0.058 0.000 0.935 263 D HN 0.275 nan 8.370 nan 0.000 0.521 264 K N 1.496 121.965 120.400 0.115 0.000 2.485 264 K HA 0.109 4.428 4.320 -0.002 0.000 0.277 264 K C 0.756 177.461 176.600 0.174 0.000 0.990 264 K CA 0.264 56.628 56.287 0.129 0.000 0.994 264 K CB 0.444 33.024 32.500 0.134 0.000 0.906 264 K HN 0.335 nan 8.250 nan 0.000 0.488 265 T N -0.313 114.329 114.554 0.147 0.000 2.945 265 T HA 0.422 4.771 4.350 -0.002 0.000 0.286 265 T C -0.065 174.751 174.700 0.194 0.000 1.025 265 T CA -0.929 61.256 62.100 0.142 0.000 1.039 265 T CB 1.310 70.222 68.868 0.073 0.000 1.068 265 T HN 0.648 nan 8.240 nan 0.000 0.497 266 H N 0.016 119.145 119.070 0.099 0.000 2.495 266 H HA 0.600 5.155 4.556 -0.001 0.000 0.348 266 H C -3.228 172.130 175.328 0.051 0.000 1.113 266 H CA -2.845 53.240 56.048 0.062 0.000 1.195 266 H CB 1.562 31.358 29.762 0.057 0.000 1.521 266 H HN 0.418 nan 8.280 nan 0.000 0.509 267 P HA 0.246 nan 4.420 nan 0.000 0.278 267 P C -1.019 176.101 177.300 -0.300 0.000 1.238 267 P CA -0.287 62.780 63.100 -0.056 0.000 0.794 267 P CB 0.888 32.643 31.700 0.092 0.000 0.955 268 F N 1.715 121.260 119.950 -0.675 0.000 2.482 268 F HA 0.392 4.919 4.527 -0.001 0.000 0.331 268 F C 0.799 176.233 175.800 -0.611 0.000 1.115 268 F CA -0.444 57.125 58.000 -0.718 0.000 0.955 268 F CB 1.737 39.930 39.000 -1.345 0.000 1.136 268 F HN 0.152 nan 8.300 nan 0.000 0.452 269 N N 1.342 119.938 118.700 -0.173 0.000 2.328 269 N HA 0.647 5.386 4.740 -0.002 0.000 0.299 269 N C -1.183 174.334 175.510 0.010 0.000 1.179 269 N CA -0.792 52.205 53.050 -0.088 0.000 0.793 269 N CB 2.153 40.619 38.487 -0.035 0.000 1.366 269 N HN 0.573 nan 8.380 nan 0.000 0.493 270 A N 0.788 123.645 122.820 0.062 0.000 2.289 270 A HA 0.571 4.891 4.320 -0.002 0.000 0.298 270 A C -0.272 177.448 177.584 0.227 0.000 1.208 270 A CA -0.445 51.686 52.037 0.156 0.000 0.845 270 A CB 0.204 19.298 19.000 0.157 0.000 1.125 270 A HN 0.363 nan 8.150 nan 0.000 0.517 271 V N 3.597 123.645 119.914 0.224 0.000 2.555 271 V HA 0.737 4.856 4.120 -0.002 0.000 0.302 271 V C -0.719 175.485 176.094 0.184 0.000 1.038 271 V CA -0.373 61.988 62.300 0.102 0.000 0.887 271 V CB 0.838 32.733 31.823 0.120 0.000 0.991 271 V HN 0.986 nan 8.190 nan 0.000 0.434 272 Y N 2.114 122.366 120.300 -0.080 0.000 2.662 272 Y HA 0.691 5.241 4.550 -0.001 0.000 0.334 272 Y C -1.635 174.164 175.900 -0.167 0.000 1.185 272 Y CA -1.869 56.194 58.100 -0.061 0.000 1.074 272 Y CB 0.723 39.207 38.460 0.040 0.000 1.330 272 Y HN 0.468 nan 8.280 nan 0.000 0.458 273 Y N 1.720 122.113 120.300 0.155 0.000 2.309 273 Y HA 0.271 4.820 4.550 -0.002 0.000 0.327 273 Y C 1.871 177.861 175.900 0.149 0.000 1.172 273 Y CA 0.844 58.986 58.100 0.070 0.000 1.280 273 Y CB 1.705 40.205 38.460 0.066 0.000 1.234 273 Y HN 0.872 nan 8.280 nan 0.000 0.512 274 S N 0.185 116.007 115.700 0.204 0.000 2.372 274 S HA -0.313 4.156 4.470 -0.002 0.000 0.227 274 S C 1.525 176.243 174.600 0.197 0.000 1.044 274 S CA 1.813 60.117 58.200 0.175 0.000 1.050 274 S CB -0.527 62.734 63.200 0.103 0.000 0.901 274 S HN 0.895 nan 8.310 nan 0.000 0.447 275 D N 1.798 122.303 120.400 0.175 0.000 2.182 275 D HA -0.150 4.489 4.640 -0.002 0.000 0.201 275 D C 1.589 177.965 176.300 0.127 0.000 0.986 275 D CA 1.061 55.135 54.000 0.123 0.000 0.847 275 D CB -0.420 40.430 40.800 0.084 0.000 0.942 275 D HN 0.348 nan 8.370 nan 0.000 0.467 276 K N 0.295 120.804 120.400 0.182 0.000 2.432 276 K HA 0.184 4.503 4.320 -0.002 0.000 0.196 276 K C 1.968 178.627 176.600 0.099 0.000 1.038 276 K CA 0.712 57.086 56.287 0.145 0.000 0.986 276 K CB -0.041 32.575 32.500 0.192 0.000 0.782 276 K HN 0.277 nan 8.250 nan 0.000 0.485 277 A N 1.057 123.964 122.820 0.146 0.000 2.121 277 A HA -0.076 4.244 4.320 -0.002 0.000 0.218 277 A C 2.209 179.820 177.584 0.044 0.000 1.154 277 A CA 0.851 52.934 52.037 0.078 0.000 0.679 277 A CB -0.419 18.702 19.000 0.201 0.000 0.795 277 A HN 0.101 nan 8.150 nan 0.000 0.458 278 V N 0.666 120.613 119.914 0.055 0.000 2.626 278 V HA -0.136 3.983 4.120 -0.002 0.000 0.252 278 V C 0.553 176.659 176.094 0.019 0.000 1.067 278 V CA 1.080 63.402 62.300 0.037 0.000 1.081 278 V CB -0.918 30.929 31.823 0.039 0.000 0.686 278 V HN 0.658 nan 8.190 nan 0.000 0.468 279 N N 0.509 119.217 118.700 0.013 0.000 2.475 279 N HA 0.123 4.862 4.740 -0.002 0.000 0.267 279 N C 0.798 176.301 175.510 -0.011 0.000 1.169 279 N CA -0.136 52.914 53.050 0.001 0.000 0.947 279 N CB 1.182 39.669 38.487 -0.001 0.000 1.061 279 N HN 0.313 nan 8.380 nan 0.000 0.466 280 L N 3.771 124.987 121.223 -0.011 0.000 2.012 280 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 280 L C 2.632 179.478 176.870 -0.041 0.000 1.073 280 L CA 1.451 56.279 54.840 -0.021 0.000 0.748 280 L CB -0.099 41.950 42.059 -0.017 0.000 0.891 280 L HN 0.654 nan 8.230 nan 0.000 0.431 281 R N -0.579 119.898 120.500 -0.038 0.000 2.115 281 R HA -0.201 4.138 4.340 -0.002 0.000 0.230 281 R C 2.140 178.448 176.300 0.013 0.000 1.111 281 R CA 1.388 57.468 56.100 -0.034 0.000 0.976 281 R CB -0.903 29.387 30.300 -0.017 0.000 0.870 281 R HN 0.285 nan 8.270 nan 0.000 0.445 282 L N 1.557 122.774 121.223 -0.010 0.000 2.056 282 L HA -0.032 4.307 4.340 -0.002 0.000 0.207 282 L C 2.320 179.186 176.870 -0.008 0.000 1.078 282 L CA 1.513 56.348 54.840 -0.008 0.000 0.749 282 L CB -0.417 41.596 42.059 -0.076 0.000 0.901 282 L HN 0.070 nan 8.230 nan 0.000 0.433 283 R N -0.738 119.742 120.500 -0.033 0.000 2.066 283 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 283 R C 2.218 178.527 176.300 0.014 0.000 1.131 283 R CA 1.815 57.897 56.100 -0.029 0.000 0.955 283 R CB -0.642 29.647 30.300 -0.018 0.000 0.851 283 R HN 0.521 nan 8.270 nan 0.000 0.432 284 V N -1.657 118.257 119.914 -0.001 0.000 2.548 284 V HA -0.147 3.973 4.120 -0.002 0.000 0.249 284 V C 1.919 178.135 176.094 0.202 0.000 1.055 284 V CA 1.369 63.665 62.300 -0.008 0.000 1.065 284 V CB -0.797 30.773 31.823 -0.422 0.000 0.681 284 V HN 0.125 nan 8.190 nan 0.000 0.462 285 F N 0.847 120.830 119.950 0.056 0.000 2.113 285 F HA 0.025 4.550 4.527 -0.002 0.000 0.297 285 F C 2.017 177.847 175.800 0.050 0.000 1.103 285 F CA 1.769 59.772 58.000 0.005 0.000 1.248 285 F CB -0.324 38.540 39.000 -0.226 0.000 0.999 285 F HN 0.078 nan 8.300 nan 0.000 0.475 286 L N 0.050 121.237 121.223 -0.060 0.000 2.012 286 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 286 L C 2.261 179.087 176.870 -0.073 0.000 1.073 286 L CA 1.731 56.488 54.840 -0.137 0.000 0.748 286 L CB -0.758 41.240 42.059 -0.101 0.000 0.891 286 L HN 0.108 nan 8.230 nan 0.000 0.431 287 D N -0.565 119.849 120.400 0.024 0.000 2.104 287 D HA -0.251 4.388 4.640 -0.002 0.000 0.194 287 D C 1.883 178.236 176.300 0.089 0.000 0.994 287 D CA 1.336 55.375 54.000 0.066 0.000 0.830 287 D CB -0.322 40.546 40.800 0.112 0.000 0.959 287 D HN 0.235 nan 8.370 nan 0.000 0.452 288 F N 1.018 120.980 119.950 0.020 0.000 2.095 288 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 288 F C 2.061 177.801 175.800 -0.101 0.000 1.104 288 F CA 1.039 59.068 58.000 0.048 0.000 1.232 288 F CB -0.231 38.920 39.000 0.252 0.000 0.987 288 F HN -0.128 nan 8.300 nan 0.000 0.475 289 L N -0.340 120.753 121.223 -0.216 0.000 2.083 289 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 289 L C 2.393 179.121 176.870 -0.236 0.000 1.083 289 L CA 1.177 55.816 54.840 -0.335 0.000 0.752 289 L CB -1.046 40.751 42.059 -0.437 0.000 0.899 289 L HN 0.043 nan 8.230 nan 0.000 0.433 290 V N -0.810 119.013 119.914 -0.152 0.000 2.358 290 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 290 V C 2.552 178.587 176.094 -0.099 0.000 1.047 290 V CA 1.738 63.990 62.300 -0.080 0.000 1.035 290 V CB -0.413 31.395 31.823 -0.023 0.000 0.658 290 V HN 0.441 nan 8.190 nan 0.000 0.452 291 E N 0.321 120.440 120.200 -0.136 0.000 2.031 291 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 291 E C 2.228 178.695 176.600 -0.221 0.000 0.994 291 E CA 1.560 57.871 56.400 -0.148 0.000 0.800 291 E CB -0.161 29.456 29.700 -0.138 0.000 0.752 291 E HN 0.530 nan 8.360 nan 0.000 0.447 292 E N 0.041 120.010 120.200 -0.385 0.000 2.072 292 E HA -0.084 4.265 4.350 -0.002 0.000 0.190 292 E C 2.087 178.525 176.600 -0.269 0.000 0.982 292 E CA 0.751 56.910 56.400 -0.403 0.000 0.803 292 E CB -0.151 29.142 29.700 -0.679 0.000 0.755 292 E HN 0.377 nan 8.360 nan 0.000 0.453 293 L N -0.124 120.956 121.223 -0.238 0.000 2.599 293 L HA 0.169 4.508 4.340 -0.002 0.000 0.230 293 L C 1.041 177.840 176.870 -0.119 0.000 1.141 293 L CA 0.161 54.876 54.840 -0.209 0.000 0.877 293 L CB -0.012 41.959 42.059 -0.147 0.000 1.009 293 L HN 0.055 nan 8.230 nan 0.000 0.447 294 G N 0.000 108.752 108.800 -0.081 0.000 5.446 294 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 294 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 294 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925