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_A DATA FIRST_RESID 91 DATA SEQUENCE PQGVLSVDSA XPXVLHLLAP LAAKFNERYP HIRLSLVSSE GYINLIERKV DATA SEQUENCE DIALRAGELD 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 0.000 177.329 177.300 0.049 0.000 1.155 91 P CA 0.000 63.109 63.100 0.015 0.000 0.800 91 P CB 0.000 31.660 31.700 -0.067 0.000 0.726 92 Q N 0.963 120.779 119.800 0.026 0.000 2.482 92 Q HA 0.761 5.099 4.340 -0.002 0.000 0.286 92 Q C -0.293 175.723 176.000 0.026 0.000 1.007 92 Q CA -0.488 55.345 55.803 0.049 0.000 0.801 92 Q CB 2.331 31.076 28.738 0.011 0.000 1.455 92 Q HN 0.985 nan 8.270 nan 0.000 0.398 93 G N -0.303 108.519 108.800 0.036 0.000 2.498 93 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.651 93 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.651 93 G C -1.269 173.636 174.900 0.009 0.000 1.284 93 G CA -0.516 44.594 45.100 0.017 0.000 0.950 93 G HN 0.772 nan 8.290 nan 0.000 0.511 94 V N 0.506 120.417 119.914 -0.006 0.000 2.432 94 V HA 0.596 4.714 4.120 -0.002 0.000 0.275 94 V C 0.282 176.347 176.094 -0.048 0.000 1.043 94 V CA -0.277 62.009 62.300 -0.023 0.000 0.925 94 V CB 1.219 33.029 31.823 -0.021 0.000 0.985 94 V HN 0.965 nan 8.190 nan 0.000 0.466 95 L N 5.942 127.112 121.223 -0.089 0.000 2.343 95 L HA 0.595 4.934 4.340 -0.002 0.000 0.278 95 L C 0.272 177.025 176.870 -0.195 0.000 0.996 95 L CA 0.065 54.811 54.840 -0.157 0.000 0.831 95 L CB 1.971 43.882 42.059 -0.246 0.000 1.232 95 L HN 0.705 nan 8.230 nan 0.000 0.413 96 S N 4.310 119.924 115.700 -0.144 0.000 2.422 96 S HA 0.737 5.206 4.470 -0.002 0.000 0.298 96 S C -0.444 174.073 174.600 -0.139 0.000 1.118 96 S CA -0.718 57.410 58.200 -0.120 0.000 1.083 96 S CB 1.060 64.226 63.200 -0.057 0.000 0.971 96 S HN 0.374 nan 8.310 nan 0.000 0.478 97 V N 3.131 122.944 119.914 -0.168 0.000 2.417 97 V HA 0.480 4.599 4.120 -0.002 0.000 0.291 97 V C -0.380 175.687 176.094 -0.044 0.000 1.024 97 V CA -0.650 61.572 62.300 -0.129 0.000 0.861 97 V CB 1.468 33.156 31.823 -0.224 0.000 0.985 97 V HN 0.974 nan 8.190 nan 0.000 0.436 98 D N 3.229 123.625 120.400 -0.006 0.000 2.248 98 D HA 0.800 5.439 4.640 -0.002 0.000 0.246 98 D C -0.347 175.957 176.300 0.007 0.000 1.027 98 D CA 0.079 54.077 54.000 -0.003 0.000 0.853 98 D CB 1.978 42.773 40.800 -0.009 0.000 1.243 98 D HN 0.800 nan 8.370 nan 0.000 0.462 99 S N 1.224 116.931 115.700 0.013 0.000 2.636 99 S HA 0.746 5.215 4.470 -0.002 0.000 0.266 99 S C -0.597 174.035 174.600 0.052 0.000 1.147 99 S CA -0.748 57.471 58.200 0.031 0.000 0.815 99 S CB 0.333 63.579 63.200 0.077 0.000 1.119 99 S HN 0.639 nan 8.310 nan 0.000 0.470 105 L N 0.493 121.745 121.223 0.048 0.000 2.109 105 L HA 0.036 4.375 4.340 -0.002 0.000 0.207 105 L C 2.374 179.131 176.870 -0.188 0.000 1.086 105 L CA 1.678 56.460 54.840 -0.098 0.000 0.760 105 L CB -0.502 41.442 42.059 -0.191 0.000 0.910 105 L HN 0.526 nan 8.230 nan 0.000 0.437 106 H N -1.541 117.582 119.070 0.088 0.000 2.595 106 H HA 0.136 4.690 4.556 -0.002 0.000 0.265 106 H C 1.401 176.735 175.328 0.011 0.000 0.953 106 H CA 0.554 56.651 56.048 0.080 0.000 1.197 106 H CB 1.230 31.099 29.762 0.178 0.000 1.438 106 H HN 0.193 nan 8.280 nan 0.000 0.531 107 L N -0.585 120.675 121.223 0.061 0.000 2.666 107 L HA 0.114 4.453 4.340 -0.002 0.000 0.184 107 L C 2.263 179.114 176.870 -0.031 0.000 1.092 107 L CA 0.555 55.348 54.840 -0.078 0.000 0.857 107 L CB -0.691 41.210 42.059 -0.263 0.000 1.281 107 L HN 0.031 nan 8.230 nan 0.000 0.489 108 L N -0.453 120.777 121.223 0.013 0.000 1.993 108 L HA -0.087 4.252 4.340 -0.002 0.000 0.206 108 L C 2.685 179.595 176.870 0.066 0.000 1.074 108 L CA 1.338 56.215 54.840 0.062 0.000 0.746 108 L CB -0.827 41.283 42.059 0.084 0.000 0.896 108 L HN 0.266 nan 8.230 nan 0.000 0.435 109 A N 0.609 123.453 122.820 0.040 0.000 1.903 109 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 109 A C 0.127 177.734 177.584 0.040 0.000 1.191 109 A CA 2.316 54.371 52.037 0.030 0.000 0.638 109 A CB -2.092 16.907 19.000 -0.002 0.000 0.823 109 A HN 0.320 nan 8.150 nan 0.000 0.451 110 P HA -0.111 nan 4.420 nan 0.000 0.218 110 P C 1.149 178.495 177.300 0.077 0.000 1.148 110 P CA 0.923 64.045 63.100 0.036 0.000 0.822 110 P CB -0.113 31.597 31.700 0.016 0.000 0.784 111 L N -2.023 119.269 121.223 0.115 0.000 2.509 111 L HA 0.152 4.491 4.340 -0.002 0.000 0.222 111 L C 2.241 179.284 176.870 0.288 0.000 1.123 111 L CA 0.419 55.399 54.840 0.233 0.000 0.856 111 L CB -0.716 41.510 42.059 0.279 0.000 0.985 111 L HN -0.080 nan 8.230 nan 0.000 0.456 112 A N 0.549 123.480 122.820 0.184 0.000 2.015 112 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 112 A C 2.527 180.208 177.584 0.162 0.000 1.163 112 A CA 1.559 53.699 52.037 0.172 0.000 0.646 112 A CB -0.315 18.749 19.000 0.106 0.000 0.806 112 A HN 0.367 nan 8.150 nan 0.000 0.448 113 A N -0.336 122.556 122.820 0.120 0.000 1.929 113 A HA -0.075 4.243 4.320 -0.002 0.000 0.216 113 A C 2.117 179.746 177.584 0.074 0.000 1.176 113 A CA 1.702 53.785 52.037 0.077 0.000 0.628 113 A CB -0.350 18.682 19.000 0.054 0.000 0.816 113 A HN 0.491 nan 8.150 nan 0.000 0.444 114 K N -1.497 118.985 120.400 0.136 0.000 2.057 114 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 114 K C 1.767 178.406 176.600 0.064 0.000 1.050 114 K CA 1.428 57.808 56.287 0.156 0.000 0.935 114 K CB -0.293 32.389 32.500 0.303 0.000 0.715 114 K HN 0.403 nan 8.250 nan 0.000 0.439 115 F N 2.229 122.059 119.950 -0.200 0.000 2.171 115 F HA -0.203 4.323 4.527 -0.002 0.000 0.300 115 F C 1.924 177.598 175.800 -0.209 0.000 1.090 115 F CA 1.672 59.336 58.000 -0.559 0.000 1.293 115 F CB -0.368 38.246 39.000 -0.642 0.000 1.013 115 F HN 0.136 nan 8.300 nan 0.000 0.486 116 N N 0.514 119.166 118.700 -0.080 0.000 2.188 116 N HA -0.176 4.563 4.740 -0.002 0.000 0.184 116 N C 1.683 177.073 175.510 -0.200 0.000 1.018 116 N CA 1.797 54.775 53.050 -0.120 0.000 0.858 116 N CB -0.238 38.242 38.487 -0.011 0.000 0.989 116 N HN 0.470 nan 8.380 nan 0.000 0.426 117 E N -0.307 119.793 120.200 -0.167 0.000 2.106 117 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 117 E C 2.025 178.465 176.600 -0.267 0.000 0.984 117 E CA 0.585 56.883 56.400 -0.171 0.000 0.806 117 E CB -0.008 29.631 29.700 -0.102 0.000 0.750 117 E HN 0.310 nan 8.360 nan 0.000 0.458 118 R N -0.111 120.154 120.500 -0.392 0.000 2.075 118 R HA -0.047 4.292 4.340 -0.002 0.000 0.226 118 R C 0.191 175.953 176.300 -0.896 0.000 1.114 118 R CA 0.952 56.666 56.100 -0.642 0.000 0.972 118 R CB 0.290 30.133 30.300 -0.761 0.000 0.869 118 R HN 0.151 nan 8.270 nan 0.000 0.437 119 Y N 0.165 120.161 120.300 -0.507 0.000 2.658 119 Y HA 0.315 4.864 4.550 -0.002 0.000 0.362 119 Y C -1.811 173.847 175.900 -0.404 0.000 1.017 119 Y CA -2.137 55.680 58.100 -0.472 0.000 1.134 119 Y CB 1.649 39.682 38.460 -0.712 0.000 1.144 119 Y HN 0.141 nan 8.280 nan 0.000 0.655 120 P HA -0.143 nan 4.420 nan 0.000 0.230 120 P C 0.628 177.734 177.300 -0.324 0.000 1.158 120 P CA 1.520 64.435 63.100 -0.309 0.000 0.769 120 P CB 0.367 31.833 31.700 -0.390 0.000 0.807 121 H N -0.842 118.215 119.070 -0.022 0.000 2.539 121 H HA 0.268 4.823 4.556 -0.002 0.000 0.269 121 H C 0.921 176.250 175.328 0.002 0.000 0.980 121 H CA -0.063 55.981 56.048 -0.007 0.000 1.152 121 H CB 0.394 30.156 29.762 -0.000 0.000 1.407 121 H HN 0.218 nan 8.280 nan 0.000 0.564 122 I N 2.224 122.844 120.570 0.083 0.000 2.304 122 I HA 0.159 4.327 4.170 -0.002 0.000 0.291 122 I C 0.360 176.529 176.117 0.087 0.000 1.018 122 I CA -0.316 61.038 61.300 0.090 0.000 1.260 122 I CB 1.108 39.191 38.000 0.139 0.000 1.390 122 I HN -0.203 nan 8.210 nan 0.000 0.475 123 R N 6.973 127.504 120.500 0.051 0.000 2.408 123 R HA 0.385 4.724 4.340 -0.002 0.000 0.308 123 R C -0.605 175.694 176.300 -0.001 0.000 1.210 123 R CA -0.544 55.573 56.100 0.028 0.000 1.115 123 R CB 0.311 30.619 30.300 0.014 0.000 1.127 123 R HN 0.551 nan 8.270 nan 0.000 0.523 124 L N 1.420 122.645 121.223 0.003 0.000 2.490 124 L HA 0.024 4.363 4.340 -0.002 0.000 0.274 124 L C 0.759 177.581 176.870 -0.080 0.000 1.201 124 L CA 0.471 55.257 54.840 -0.089 0.000 0.869 124 L CB 0.938 42.933 42.059 -0.107 0.000 1.123 124 L HN 0.429 nan 8.230 nan 0.000 0.484 125 S N 4.721 120.353 115.700 -0.113 0.000 2.669 125 S HA 0.511 4.980 4.470 -0.002 0.000 0.315 125 S C -0.540 174.007 174.600 -0.087 0.000 1.106 125 S CA -0.716 57.438 58.200 -0.077 0.000 1.107 125 S CB 0.304 63.468 63.200 -0.059 0.000 0.990 125 S HN 0.426 nan 8.310 nan 0.000 0.471 126 L N 6.246 127.433 121.223 -0.060 0.000 2.272 126 L HA 0.518 4.857 4.340 -0.002 0.000 0.284 126 L C 0.034 176.892 176.870 -0.020 0.000 1.045 126 L CA -0.845 53.968 54.840 -0.045 0.000 0.842 126 L CB 0.931 42.974 42.059 -0.028 0.000 1.224 126 L HN 0.467 nan 8.230 nan 0.000 0.430 127 V N 0.218 120.121 119.914 -0.018 0.000 2.732 127 V HA 0.680 4.798 4.120 -0.002 0.000 0.310 127 V C 0.013 176.112 176.094 0.008 0.000 1.053 127 V CA -0.526 61.772 62.300 -0.004 0.000 0.957 127 V CB 1.900 33.719 31.823 -0.006 0.000 1.018 127 V HN 0.639 nan 8.190 nan 0.000 0.452 128 S N 2.081 117.790 115.700 0.015 0.000 2.596 128 S HA 0.784 5.253 4.470 -0.002 0.000 0.318 128 S C -0.239 174.375 174.600 0.022 0.000 1.097 128 S CA 0.190 58.406 58.200 0.026 0.000 1.080 128 S CB 0.683 63.907 63.200 0.040 0.000 0.991 128 S HN 1.751 nan 8.310 nan 0.000 0.471 129 S N 2.972 118.680 115.700 0.015 0.000 2.851 129 S HA 0.728 5.197 4.470 -0.002 0.000 0.317 129 S C -1.452 173.152 174.600 0.007 0.000 1.144 129 S CA -0.840 57.368 58.200 0.012 0.000 0.862 129 S CB 1.389 64.592 63.200 0.006 0.000 1.259 129 S HN 0.704 nan 8.310 nan 0.000 0.564 130 E N 0.742 120.947 120.200 0.008 0.000 2.155 130 E HA 0.564 4.913 4.350 -0.002 0.000 0.264 130 E C 0.555 177.151 176.600 -0.007 0.000 0.886 130 E CA -0.266 56.140 56.400 0.011 0.000 0.752 130 E CB 0.418 30.139 29.700 0.034 0.000 1.133 130 E HN 1.586 nan 8.360 nan 0.000 0.414 131 G N 2.924 111.695 108.800 -0.047 0.000 2.741 131 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.222 131 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.222 131 G C -0.506 174.328 174.900 -0.110 0.000 1.364 131 G CA -0.121 44.956 45.100 -0.039 0.000 0.866 131 G HN 0.558 nan 8.290 nan 0.000 0.555 132 Y N 0.590 120.894 120.300 0.007 0.000 2.718 132 Y HA 0.395 4.944 4.550 -0.002 0.000 0.322 132 Y C 2.333 178.241 175.900 0.014 0.000 1.122 132 Y CA -0.060 58.041 58.100 0.002 0.000 1.348 132 Y CB -0.192 38.255 38.460 -0.022 0.000 1.174 132 Y HN 0.429 nan 8.280 nan 0.000 0.523 133 I N -0.690 119.950 120.570 0.118 0.000 2.235 133 I HA -0.245 3.924 4.170 -0.002 0.000 0.241 133 I C 1.716 177.886 176.117 0.088 0.000 1.085 133 I CA 0.814 62.170 61.300 0.094 0.000 1.378 133 I CB -0.263 37.776 38.000 0.065 0.000 1.076 133 I HN 0.258 nan 8.210 nan 0.000 0.415 134 N N 1.262 120.000 118.700 0.064 0.000 2.061 134 N HA -0.210 4.529 4.740 -0.002 0.000 0.193 134 N C 1.799 177.365 175.510 0.092 0.000 1.030 134 N CA 1.363 54.450 53.050 0.061 0.000 0.856 134 N CB -0.571 37.938 38.487 0.035 0.000 1.023 134 N HN 0.207 nan 8.380 nan 0.000 0.424 135 L N 1.029 122.314 121.223 0.102 0.000 1.994 135 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 135 L C 2.026 179.015 176.870 0.199 0.000 1.071 135 L CA 1.333 56.253 54.840 0.132 0.000 0.745 135 L CB -0.468 41.667 42.059 0.126 0.000 0.892 135 L HN 0.119 nan 8.230 nan 0.000 0.431 136 I N -0.661 120.018 120.570 0.181 0.000 2.315 136 I HA -0.251 3.917 4.170 -0.002 0.000 0.248 136 I C 1.864 178.144 176.117 0.271 0.000 1.117 136 I CA 1.270 62.717 61.300 0.245 0.000 1.404 136 I CB -0.301 37.791 38.000 0.153 0.000 1.071 136 I HN 0.351 nan 8.210 nan 0.000 0.419 137 E N 0.829 121.130 120.200 0.169 0.000 2.502 137 E HA 0.032 4.381 4.350 -0.002 0.000 0.194 137 E C -0.073 176.589 176.600 0.104 0.000 1.062 137 E CA -0.092 56.375 56.400 0.113 0.000 0.867 137 E CB 0.146 29.892 29.700 0.077 0.000 0.888 137 E HN 0.237 nan 8.360 nan 0.000 0.510 138 R N -0.174 120.423 120.500 0.162 0.000 3.418 138 R HA -0.212 4.127 4.340 -0.002 0.000 0.274 138 R C 0.312 176.661 176.300 0.083 0.000 1.108 138 R CA 0.522 56.704 56.100 0.137 0.000 0.741 138 R CB -1.531 28.803 30.300 0.057 0.000 1.223 138 R HN 0.152 nan 8.270 nan 0.000 0.434 139 K N 0.049 120.497 120.400 0.080 0.000 2.352 139 K HA 0.095 4.414 4.320 -0.002 0.000 0.194 139 K C 0.965 177.591 176.600 0.043 0.000 1.038 139 K CA 1.067 57.384 56.287 0.050 0.000 1.023 139 K CB 0.823 33.348 32.500 0.042 0.000 0.840 139 K HN 0.245 nan 8.250 nan 0.000 0.519 140 V N -2.250 117.699 119.914 0.059 0.000 3.102 140 V HA 0.330 4.449 4.120 -0.002 0.000 0.312 140 V C -0.196 175.940 176.094 0.071 0.000 1.135 140 V CA -0.899 61.426 62.300 0.042 0.000 1.022 140 V CB 2.062 33.901 31.823 0.026 0.000 1.056 140 V HN -0.157 nan 8.190 nan 0.000 0.436 141 D N 0.634 121.058 120.400 0.041 0.000 2.240 141 D HA 0.300 4.939 4.640 -0.002 0.000 0.206 141 D C 0.258 176.617 176.300 0.099 0.000 0.963 141 D CA 1.670 55.708 54.000 0.062 0.000 0.863 141 D CB 1.081 41.880 40.800 -0.003 0.000 0.973 141 D HN 0.622 nan 8.370 nan 0.000 0.501 142 I N -0.483 120.128 120.570 0.070 0.000 2.775 142 I HA 0.468 4.637 4.170 -0.002 0.000 0.295 142 I C -2.037 174.141 176.117 0.101 0.000 1.287 142 I CA -0.782 60.590 61.300 0.120 0.000 1.029 142 I CB 2.061 40.120 38.000 0.098 0.000 1.282 142 I HN -0.162 nan 8.210 nan 0.000 0.426 143 A N 7.027 129.924 122.820 0.128 0.000 2.355 143 A HA 0.820 5.139 4.320 -0.002 0.000 0.317 143 A C -1.787 175.856 177.584 0.099 0.000 1.094 143 A CA -0.464 51.615 52.037 0.071 0.000 0.764 143 A CB 1.303 20.306 19.000 0.005 0.000 1.230 143 A HN 0.481 nan 8.150 nan 0.000 0.448 144 L N 2.836 124.106 121.223 0.077 0.000 2.283 144 L HA 0.582 4.921 4.340 -0.002 0.000 0.281 144 L C 0.444 177.370 176.870 0.092 0.000 1.033 144 L CA 0.342 55.243 54.840 0.101 0.000 0.848 144 L CB 0.185 42.315 42.059 0.118 0.000 1.226 144 L HN 0.789 nan 8.230 nan 0.000 0.429 145 R N 1.208 121.754 120.500 0.078 0.000 2.774 145 R HA 0.720 5.059 4.340 -0.002 0.000 0.272 145 R C 0.173 176.416 176.300 -0.096 0.000 1.000 145 R CA -0.593 55.520 56.100 0.022 0.000 0.906 145 R CB 1.907 32.111 30.300 -0.160 0.000 1.227 145 R HN 0.481 nan 8.270 nan 0.000 0.468 146 A N 0.924 123.543 122.820 -0.334 0.000 2.195 146 A HA 0.221 4.540 4.320 -0.002 0.000 0.210 146 A C 0.961 178.346 177.584 -0.332 0.000 1.165 146 A CA 0.646 52.186 52.037 -0.828 0.000 0.806 146 A CB -0.043 18.155 19.000 -1.338 0.000 0.847 146 A HN 0.720 nan 8.150 nan 0.000 0.482 147 G N -0.437 108.324 108.800 -0.066 0.000 2.683 147 G HA2 0.368 4.326 3.960 -0.002 0.000 0.260 147 G HA3 0.368 4.326 3.960 -0.002 0.000 0.260 147 G C -0.225 174.645 174.900 -0.050 0.000 1.238 147 G CA -0.265 44.838 45.100 0.005 0.000 0.934 147 G HN 0.347 nan 8.290 nan 0.000 0.534 148 E N -0.081 120.070 120.200 -0.081 0.000 2.255 148 E HA 0.299 4.648 4.350 -0.002 0.000 0.245 148 E C -0.607 175.901 176.600 -0.154 0.000 0.909 148 E CA -0.392 55.947 56.400 -0.101 0.000 0.747 148 E CB 0.483 30.142 29.700 -0.070 0.000 1.215 148 E HN 0.272 nan 8.360 nan 0.000 0.424 149 L N 4.560 125.651 121.223 -0.221 0.000 2.315 149 L HA 0.394 4.732 4.340 -0.002 0.000 0.278 149 L C -0.248 176.514 176.870 -0.180 0.000 1.088 149 L CA -0.408 54.272 54.840 -0.266 0.000 0.899 149 L CB 0.394 42.190 42.059 -0.438 0.000 1.277 149 L HN 0.394 nan 8.230 nan 0.000 0.431 150 D N 1.836 122.157 120.400 -0.131 0.000 2.299 150 D HA 0.220 4.859 4.640 -0.002 0.000 0.243 150 D C 0.059 176.307 176.300 -0.087 0.000 0.982 150 D CA -0.180 53.760 54.000 -0.100 0.000 0.924 150 D CB 1.870 42.626 40.800 -0.074 0.000 1.238 150 D HN 0.348 nan 8.370 nan 0.000 0.484 151 D N -0.285 120.071 120.400 -0.072 0.000 2.945 151 D HA -0.162 4.477 4.640 -0.002 0.000 0.225 151 D C 0.957 177.219 176.300 -0.062 0.000 1.158 151 D CA 1.321 55.287 54.000 -0.057 0.000 0.805 151 D CB -1.485 39.287 40.800 -0.046 0.000 1.098 151 D HN 0.310 nan 8.370 nan 0.000 0.426 152 S N -2.243 113.406 115.700 -0.085 0.000 2.497 152 S HA 0.401 4.870 4.470 -0.002 0.000 0.221 152 S C 1.936 176.503 174.600 -0.056 0.000 1.037 152 S CA 1.071 59.219 58.200 -0.087 0.000 0.920 152 S CB 1.196 64.305 63.200 -0.153 0.000 0.800 152 S HN 0.986 nan 8.310 nan 0.000 0.505 153 G N 1.113 109.874 108.800 -0.065 0.000 2.234 153 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.235 153 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.235 153 G C -0.020 174.836 174.900 -0.074 0.000 0.997 153 G CA 0.076 45.155 45.100 -0.036 0.000 0.623 153 G HN 0.502 nan 8.290 nan 0.000 0.514 154 L N 1.920 123.044 121.223 -0.165 0.000 2.461 154 L HA 0.414 4.753 4.340 -0.002 0.000 0.272 154 L C 1.153 177.845 176.870 -0.296 0.000 1.197 154 L CA -0.598 54.066 54.840 -0.293 0.000 0.836 154 L CB 0.379 42.203 42.059 -0.392 0.000 1.105 154 L HN 0.091 nan 8.230 nan 0.000 0.477 155 R N 2.398 122.622 120.500 -0.461 0.000 2.490 155 R HA 0.573 4.912 4.340 -0.002 0.000 0.280 155 R C -0.451 175.564 176.300 -0.474 0.000 1.077 155 R CA -0.379 55.394 56.100 -0.544 0.000 1.065 155 R CB 0.938 30.662 30.300 -0.960 0.000 1.003 155 R HN 0.666 nan 8.270 nan 0.000 0.470 156 A N 2.941 125.623 122.820 -0.230 0.000 2.330 156 A HA 0.546 4.865 4.320 -0.002 0.000 0.313 156 A C -0.496 177.100 177.584 0.020 0.000 1.124 156 A CA -0.719 51.270 52.037 -0.081 0.000 0.774 156 A CB 1.183 20.147 19.000 -0.060 0.000 1.198 156 A HN 0.503 nan 8.150 nan 0.000 0.465 157 R N 1.416 121.986 120.500 0.117 0.000 2.437 157 R HA 0.420 4.759 4.340 -0.002 0.000 0.310 157 R C -0.615 175.750 176.300 0.108 0.000 0.955 157 R CA -0.513 55.671 56.100 0.140 0.000 0.851 157 R CB 0.226 30.645 30.300 0.199 0.000 1.161 157 R HN 0.889 nan 8.270 nan 0.000 0.446 158 H N 3.564 122.646 119.070 0.020 0.000 2.848 158 H HA 0.134 4.689 4.556 -0.002 0.000 0.341 158 H C 0.240 175.571 175.328 0.006 0.000 1.060 158 H CA 0.589 56.635 56.048 -0.004 0.000 1.444 158 H CB 0.697 30.453 29.762 -0.011 0.000 1.446 158 H HN 0.655 nan 8.280 nan 0.000 0.583 159 L N 4.459 125.391 121.223 -0.485 0.000 2.435 159 L HA 0.260 4.599 4.340 -0.002 0.000 0.195 159 L C -0.368 176.430 176.870 -0.120 0.000 1.072 159 L CA 0.049 54.768 54.840 -0.201 0.000 0.833 159 L CB 0.212 42.222 42.059 -0.082 0.000 1.081 159 L HN 0.589 nan 8.230 nan 0.000 0.485 160 F N -2.990 116.641 119.950 -0.533 0.000 2.770 160 F HA 0.535 5.060 4.527 -0.002 0.000 0.313 160 F C -1.976 173.753 175.800 -0.119 0.000 1.154 160 F CA -1.397 56.465 58.000 -0.230 0.000 0.923 160 F CB 0.823 39.698 39.000 -0.209 0.000 1.301 160 F HN -0.278 nan 8.300 nan 0.000 0.449 161 D N 1.492 122.016 120.400 0.206 0.000 2.248 161 D HA 0.566 5.205 4.640 -0.002 0.000 0.246 161 D C -1.036 175.349 176.300 0.142 0.000 1.027 161 D CA -0.210 53.858 54.000 0.113 0.000 0.853 161 D CB 2.134 43.020 40.800 0.145 0.000 1.243 161 D HN 0.787 nan 8.370 nan 0.000 0.462 162 S N 1.070 116.726 115.700 -0.073 0.000 2.549 162 S HA 0.668 5.137 4.470 -0.002 0.000 0.280 162 S C -0.354 174.078 174.600 -0.280 0.000 1.109 162 S CA -1.024 57.105 58.200 -0.118 0.000 0.905 162 S CB 2.446 65.632 63.200 -0.022 0.000 1.081 162 S HN 0.290 nan 8.310 nan 0.000 0.477 163 R N 0.616 121.054 120.500 -0.103 0.000 2.573 163 R HA 0.569 4.908 4.340 -0.002 0.000 0.272 163 R C -0.954 175.304 176.300 -0.070 0.000 1.009 163 R CA -0.616 55.473 56.100 -0.018 0.000 1.059 163 R CB 0.750 31.077 30.300 0.046 0.000 1.112 163 R HN 0.603 nan 8.270 nan 0.000 0.517 164 F N 0.767 120.821 119.950 0.175 0.000 2.371 164 F HA 0.416 4.942 4.527 -0.002 0.000 0.329 164 F C 0.895 176.689 175.800 -0.009 0.000 1.107 164 F CA -0.235 57.811 58.000 0.078 0.000 1.137 164 F CB 1.010 40.030 39.000 0.032 0.000 1.214 164 F HN 0.117 nan 8.300 nan 0.000 0.536 165 R N 1.101 121.680 120.500 0.132 0.000 2.686 165 R HA 0.597 4.936 4.340 -0.002 0.000 0.283 165 R C -1.747 174.493 176.300 -0.099 0.000 0.978 165 R CA -1.091 55.013 56.100 0.007 0.000 0.897 165 R CB 2.255 32.538 30.300 -0.028 0.000 1.192 165 R HN 0.327 nan 8.270 nan 0.000 0.457 166 V N 5.153 124.990 119.914 -0.129 0.000 2.383 166 V HA 0.402 4.521 4.120 -0.002 0.000 0.275 166 V C 0.372 176.372 176.094 -0.157 0.000 1.036 166 V CA -0.418 61.744 62.300 -0.230 0.000 0.889 166 V CB 1.113 32.841 31.823 -0.158 0.000 0.985 166 V HN 0.557 nan 8.190 nan 0.000 0.459 167 I N 2.343 122.802 120.570 -0.185 0.000 2.969 167 I HA 1.037 5.206 4.170 -0.002 0.000 0.307 167 I C -0.499 175.543 176.117 -0.125 0.000 1.149 167 I CA -1.058 60.168 61.300 -0.124 0.000 1.008 167 I CB 1.851 39.785 38.000 -0.110 0.000 1.232 167 I HN 0.629 nan 8.210 nan 0.000 0.435 168 A N 2.457 125.229 122.820 -0.079 0.000 2.587 168 A HA 0.734 5.053 4.320 -0.002 0.000 0.293 168 A C -0.384 177.202 177.584 0.003 0.000 1.087 168 A CA -0.241 51.753 52.037 -0.071 0.000 0.692 168 A CB 1.365 20.337 19.000 -0.046 0.000 1.291 168 A HN 1.097 nan 8.150 nan 0.000 0.407 169 S N 0.967 116.690 115.700 0.037 0.000 2.576 169 S HA 0.414 4.883 4.470 -0.002 0.000 0.276 169 S C -1.915 172.747 174.600 0.104 0.000 1.339 169 S CA -0.600 57.639 58.200 0.066 0.000 1.039 169 S CB 0.699 63.945 63.200 0.078 0.000 0.902 169 S HN 0.363 nan 8.310 nan 0.000 0.516 170 P HA -0.110 nan 4.420 nan 0.000 0.217 170 P C 0.949 178.298 177.300 0.081 0.000 1.148 170 P CA 1.300 64.439 63.100 0.065 0.000 0.828 170 P CB 0.018 31.744 31.700 0.042 0.000 0.783 171 E N -1.901 118.356 120.200 0.096 0.000 2.072 171 E HA -0.193 4.155 4.350 -0.002 0.000 0.191 171 E C 1.959 178.648 176.600 0.148 0.000 0.985 171 E CA 0.970 57.431 56.400 0.101 0.000 0.801 171 E CB -1.109 28.650 29.700 0.099 0.000 0.750 171 E HN 0.354 nan 8.360 nan 0.000 0.452 172 Y N 0.835 121.187 120.300 0.086 0.000 2.181 172 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 172 Y C 1.730 177.741 175.900 0.185 0.000 1.146 172 Y CA 1.418 59.598 58.100 0.134 0.000 1.164 172 Y CB -0.053 38.410 38.460 0.006 0.000 0.982 172 Y HN -0.034 nan 8.280 nan 0.000 0.515 173 L N -0.272 121.042 121.223 0.152 0.000 2.141 173 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 173 L C 2.749 179.622 176.870 0.005 0.000 1.094 173 L CA 0.950 55.829 54.840 0.066 0.000 0.763 173 L CB -0.845 41.272 42.059 0.097 0.000 0.908 173 L HN 0.336 nan 8.230 nan 0.000 0.437 174 A N 0.098 122.925 122.820 0.012 0.000 1.930 174 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 174 A C 2.302 179.850 177.584 -0.060 0.000 1.175 174 A CA 1.515 53.546 52.037 -0.011 0.000 0.627 174 A CB -0.193 18.809 19.000 0.005 0.000 0.815 174 A HN 0.335 nan 8.150 nan 0.000 0.443 175 K N -1.817 118.525 120.400 -0.096 0.000 2.284 175 K HA 0.084 4.403 4.320 -0.002 0.000 0.198 175 K C 1.194 177.510 176.600 -0.474 0.000 1.048 175 K CA 0.803 56.942 56.287 -0.246 0.000 0.987 175 K CB 0.050 32.405 32.500 -0.242 0.000 0.800 175 K HN 0.619 nan 8.250 nan 0.000 0.486 176 H N -0.689 118.193 119.070 -0.312 0.000 3.046 176 H HA 0.186 4.741 4.556 -0.001 0.000 0.262 176 H C 0.679 175.972 175.328 -0.058 0.000 1.044 176 H CA 0.552 56.425 56.048 -0.292 0.000 1.209 176 H CB 1.330 30.690 29.762 -0.669 0.000 1.507 176 H HN 0.262 nan 8.280 nan 0.000 0.507 177 G N 1.245 110.078 108.800 0.055 0.000 2.730 177 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.686 177 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.686 177 G C -0.538 174.457 174.900 0.159 0.000 1.343 177 G CA -0.413 44.753 45.100 0.109 0.000 0.826 177 G HN 0.164 nan 8.290 nan 0.000 0.582 178 T N 3.576 118.185 114.554 0.092 0.000 2.767 178 T HA 0.653 5.002 4.350 -0.002 0.000 0.284 178 T C -2.063 172.665 174.700 0.046 0.000 0.973 178 T CA -0.699 61.419 62.100 0.029 0.000 0.996 178 T CB 1.958 70.839 68.868 0.021 0.000 0.927 178 T HN 0.640 nan 8.240 nan 0.000 0.456 179 P HA 0.210 nan 4.420 nan 0.000 0.276 179 P C 0.086 177.399 177.300 0.022 0.000 1.235 179 P CA -0.287 62.839 63.100 0.042 0.000 0.772 179 P CB 0.997 32.676 31.700 -0.035 0.000 0.871 180 Q N 0.498 120.319 119.800 0.035 0.000 2.352 180 Q HA 0.109 4.447 4.340 -0.002 0.000 0.212 180 Q C 0.822 176.827 176.000 0.009 0.000 0.888 180 Q CA 0.569 56.383 55.803 0.019 0.000 0.934 180 Q CB 0.367 29.118 28.738 0.022 0.000 1.093 180 Q HN 0.638 nan 8.270 nan 0.000 0.523 181 S N -1.148 114.555 115.700 0.004 0.000 2.661 181 S HA 0.359 4.827 4.470 -0.002 0.000 0.285 181 S C 0.886 175.455 174.600 -0.051 0.000 1.138 181 S CA -0.038 58.153 58.200 -0.014 0.000 0.855 181 S CB 1.521 64.716 63.200 -0.009 0.000 1.136 181 S HN 0.095 nan 8.310 nan 0.000 0.484 182 T N -1.247 113.255 114.554 -0.087 0.000 2.904 182 T HA 0.020 4.369 4.350 -0.002 0.000 0.267 182 T C 1.091 175.559 174.700 -0.386 0.000 1.059 182 T CA 1.282 63.253 62.100 -0.214 0.000 1.137 182 T CB -0.681 68.081 68.868 -0.176 0.000 0.879 182 T HN 0.613 nan 8.240 nan 0.000 0.467 183 E N 1.538 121.622 120.200 -0.194 0.000 2.204 183 E HA -0.037 4.312 4.350 -0.002 0.000 0.195 183 E C 2.111 178.662 176.600 -0.081 0.000 0.990 183 E CA 0.905 57.234 56.400 -0.117 0.000 0.821 183 E CB -0.280 29.415 29.700 -0.009 0.000 0.750 183 E HN 0.702 nan 8.360 nan 0.000 0.477 184 E N 0.041 120.209 120.200 -0.054 0.000 2.409 184 E HA -0.097 4.252 4.350 -0.002 0.000 0.198 184 E C 1.555 178.212 176.600 0.096 0.000 1.024 184 E CA 0.217 56.634 56.400 0.028 0.000 0.861 184 E CB -0.045 29.703 29.700 0.080 0.000 0.788 184 E HN 0.308 nan 8.360 nan 0.000 0.521 185 L N 0.334 121.541 121.223 -0.028 0.000 2.191 185 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 185 L C 2.504 179.420 176.870 0.077 0.000 1.103 185 L CA 0.657 55.512 54.840 0.025 0.000 0.769 185 L CB -0.431 41.502 42.059 -0.211 0.000 0.908 185 L HN 0.152 nan 8.230 nan 0.000 0.438 186 A N 0.440 123.300 122.820 0.066 0.000 1.978 186 A HA -0.143 4.175 4.320 -0.002 0.000 0.220 186 A C 2.304 179.898 177.584 0.017 0.000 1.170 186 A CA 1.728 53.816 52.037 0.085 0.000 0.636 186 A CB -0.973 18.085 19.000 0.097 0.000 0.810 186 A HN 0.449 nan 8.150 nan 0.000 0.448 187 G N -2.076 106.712 108.800 -0.021 0.000 2.813 187 G HA2 0.243 4.202 3.960 -0.002 0.000 0.209 187 G HA3 0.243 4.202 3.960 -0.002 0.000 0.209 187 G C 0.448 175.204 174.900 -0.240 0.000 1.150 187 G CA 0.228 45.246 45.100 -0.137 0.000 0.785 187 G HN 0.665 nan 8.290 nan 0.000 0.535 188 H N -1.103 117.990 119.070 0.038 0.000 2.615 188 H HA 0.450 5.004 4.556 -0.003 0.000 0.346 188 H C -0.243 175.090 175.328 0.007 0.000 1.200 188 H CA -0.610 55.489 56.048 0.085 0.000 1.264 188 H CB 1.146 31.000 29.762 0.153 0.000 1.699 188 H HN -0.010 nan 8.280 nan 0.000 0.567 189 Q N 1.165 121.050 119.800 0.141 0.000 2.344 189 Q HA 0.257 4.596 4.340 -0.002 0.000 0.253 189 Q C -0.948 175.016 176.000 -0.060 0.000 1.050 189 Q CA -0.274 55.490 55.803 -0.066 0.000 0.912 189 Q CB 0.434 29.065 28.738 -0.178 0.000 1.258 189 Q HN 0.420 nan 8.270 nan 0.000 0.443 190 C N 4.639 123.938 119.300 -0.002 0.000 2.303 190 C HA 0.525 4.984 4.460 -0.002 0.000 0.326 190 C C 0.145 175.190 174.990 0.091 0.000 1.285 190 C CA -0.896 58.161 59.018 0.065 0.000 1.675 190 C CB -0.219 27.438 27.740 -0.137 0.000 2.289 190 C HN 0.697 nan 8.230 nan 0.000 0.512 191 L N 3.303 124.633 121.223 0.180 0.000 2.322 191 L HA 0.865 5.204 4.340 -0.002 0.000 0.279 191 L C 0.646 177.649 176.870 0.223 0.000 1.036 191 L CA 0.081 55.011 54.840 0.149 0.000 0.807 191 L CB 1.142 43.256 42.059 0.091 0.000 1.226 191 L HN 0.863 nan 8.230 nan 0.000 0.433 192 G N 0.624 109.507 108.800 0.138 0.000 2.866 192 G HA2 0.637 4.596 3.960 -0.002 0.000 0.289 192 G HA3 0.637 4.596 3.960 -0.002 0.000 0.289 192 G C -1.536 173.379 174.900 0.024 0.000 1.396 192 G CA -0.606 44.597 45.100 0.172 0.000 0.848 192 G HN 0.215 nan 8.290 nan 0.000 0.515 193 F N 0.538 120.555 119.950 0.110 0.000 2.389 193 F HA 0.308 4.834 4.527 -0.002 0.000 0.337 193 F C 2.277 178.108 175.800 0.053 0.000 1.112 193 F CA 0.333 58.378 58.000 0.075 0.000 1.192 193 F CB 1.785 40.826 39.000 0.068 0.000 1.185 193 F HN 0.547 nan 8.300 nan 0.000 0.552 194 T N -1.259 113.418 114.554 0.204 0.000 2.737 194 T HA -0.065 4.283 4.350 -0.002 0.000 0.265 194 T C 0.094 174.878 174.700 0.140 0.000 1.038 194 T CA 1.180 63.358 62.100 0.131 0.000 1.144 194 T CB -0.416 68.505 68.868 0.088 0.000 0.866 194 T HN 0.717 nan 8.240 nan 0.000 0.434 195 E N 0.667 120.977 120.200 0.184 0.000 2.380 195 E HA 0.471 4.820 4.350 -0.002 0.000 0.281 195 E C -3.370 173.288 176.600 0.097 0.000 0.999 195 E CA -2.424 54.045 56.400 0.115 0.000 0.800 195 E CB 1.122 30.864 29.700 0.070 0.000 1.228 195 E HN 0.061 nan 8.360 nan 0.000 0.436 196 P HA 0.131 nan 4.420 nan 0.000 0.279 196 P C 0.615 177.898 177.300 -0.028 0.000 1.239 196 P CA -0.130 62.945 63.100 -0.041 0.000 0.789 196 P CB 1.392 33.040 31.700 -0.087 0.000 0.933 197 G N 1.755 110.558 108.800 0.004 0.000 2.471 197 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 197 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 197 G C 1.461 176.355 174.900 -0.010 0.000 1.125 197 G CA 0.742 45.853 45.100 0.018 0.000 0.775 197 G HN 0.604 nan 8.290 nan 0.000 0.548 198 S N 0.513 116.189 115.700 -0.040 0.000 2.419 198 S HA -0.003 4.466 4.470 -0.002 0.000 0.235 198 S C 2.160 176.719 174.600 -0.069 0.000 1.019 198 S CA 0.713 58.880 58.200 -0.054 0.000 0.982 198 S CB -0.305 62.858 63.200 -0.062 0.000 0.789 198 S HN 0.295 nan 8.310 nan 0.000 0.490 199 L N 1.222 122.384 121.223 -0.101 0.000 2.376 199 L HA 0.081 4.419 4.340 -0.002 0.000 0.219 199 L C 1.527 178.469 176.870 0.120 0.000 1.133 199 L CA 0.492 55.263 54.840 -0.116 0.000 0.816 199 L CB -0.530 41.284 42.059 -0.408 0.000 0.933 199 L HN 0.299 nan 8.230 nan 0.000 0.449 200 N N -0.745 118.036 118.700 0.135 0.000 2.461 200 N HA -0.019 4.720 4.740 -0.002 0.000 0.188 200 N C 0.155 175.657 175.510 -0.013 0.000 1.134 200 N CA 0.385 53.521 53.050 0.143 0.000 0.878 200 N CB 0.084 38.609 38.487 0.064 0.000 0.972 200 N HN 0.110 nan 8.380 nan 0.000 0.456 201 T N 1.766 116.333 114.554 0.023 0.000 2.794 201 T HA 0.131 4.480 4.350 -0.002 0.000 0.304 201 T C 0.048 174.834 174.700 0.144 0.000 0.973 201 T CA -0.589 61.511 62.100 -0.001 0.000 0.972 201 T CB 0.337 69.186 68.868 -0.032 0.000 0.952 201 T HN 0.061 nan 8.240 nan 0.000 0.509 202 W N 1.641 122.910 121.300 -0.051 0.000 2.161 202 W HA 0.480 5.138 4.660 -0.003 0.000 0.344 202 W C 0.885 177.361 176.519 -0.072 0.000 1.262 202 W CA -1.713 55.585 57.345 -0.077 0.000 1.270 202 W CB 0.156 29.631 29.460 0.025 0.000 1.126 202 W HN 0.595 nan 8.180 nan 0.000 0.598 203 A N 2.162 125.021 122.820 0.065 0.000 2.648 203 A HA 0.357 4.676 4.320 -0.002 0.000 0.269 203 A C -0.493 177.168 177.584 0.128 0.000 1.392 203 A CA -0.080 51.999 52.037 0.070 0.000 1.019 203 A CB -0.499 18.544 19.000 0.073 0.000 1.009 203 A HN 0.283 nan 8.150 nan 0.000 0.565 204 V N 1.100 121.126 119.914 0.187 0.000 2.444 204 V HA 0.489 4.608 4.120 -0.002 0.000 0.294 204 V C -0.623 175.568 176.094 0.162 0.000 1.022 204 V CA -0.866 61.531 62.300 0.162 0.000 0.850 204 V CB 1.438 33.370 31.823 0.182 0.000 0.992 204 V HN 0.423 nan 8.190 nan 0.000 0.426 205 L N 6.010 127.300 121.223 0.112 0.000 2.326 205 L HA 0.491 4.830 4.340 -0.002 0.000 0.278 205 L C 0.279 177.202 176.870 0.089 0.000 1.092 205 L CA -0.728 54.175 54.840 0.104 0.000 0.810 205 L CB 1.269 43.374 42.059 0.078 0.000 1.153 205 L HN 0.789 nan 8.230 nan 0.000 0.439 206 D N 2.053 122.520 120.400 0.111 0.000 2.414 206 D HA 0.179 4.817 4.640 -0.002 0.000 0.259 206 D C 1.066 177.402 176.300 0.061 0.000 1.269 206 D CA -0.098 53.959 54.000 0.094 0.000 1.028 206 D CB 0.753 41.651 40.800 0.163 0.000 1.093 206 D HN 0.503 nan 8.370 nan 0.000 0.545 207 A N -0.761 122.089 122.820 0.050 0.000 2.024 207 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 207 A C 1.926 179.531 177.584 0.036 0.000 1.164 207 A CA 1.645 53.704 52.037 0.036 0.000 0.643 207 A CB -0.766 18.252 19.000 0.031 0.000 0.806 207 A HN 0.535 nan 8.150 nan 0.000 0.451 208 Q N -1.794 118.032 119.800 0.042 0.000 2.360 208 Q HA 0.352 4.691 4.340 -0.002 0.000 0.202 208 Q C 1.057 177.079 176.000 0.037 0.000 0.915 208 Q CA 0.749 56.573 55.803 0.035 0.000 0.943 208 Q CB 0.317 29.075 28.738 0.033 0.000 1.064 208 Q HN 0.920 nan 8.270 nan 0.000 0.511 209 G N 0.576 109.403 108.800 0.045 0.000 2.132 209 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.228 209 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.228 209 G C -0.524 174.407 174.900 0.051 0.000 1.000 209 G CA -0.334 44.794 45.100 0.046 0.000 0.693 209 G HN 0.218 nan 8.290 nan 0.000 0.515 210 N N 0.898 119.634 118.700 0.061 0.000 2.362 210 N HA 0.508 5.247 4.740 -0.002 0.000 0.298 210 N C -2.856 172.706 175.510 0.087 0.000 1.048 210 N CA -1.500 51.585 53.050 0.059 0.000 0.858 210 N CB 1.945 40.458 38.487 0.043 0.000 1.218 210 N HN -0.037 nan 8.380 nan 0.000 0.488 211 P HA -0.057 nan 4.420 nan 0.000 0.264 211 P C -0.675 176.697 177.300 0.119 0.000 1.183 211 P CA 0.283 63.447 63.100 0.108 0.000 0.763 211 P CB 0.108 31.849 31.700 0.069 0.000 0.807 212 Y N 3.762 124.085 120.300 0.038 0.000 2.404 212 Y HA 0.205 4.755 4.550 -0.001 0.000 0.344 212 Y C 0.771 176.614 175.900 -0.095 0.000 0.995 212 Y CA -0.382 57.709 58.100 -0.015 0.000 1.201 212 Y CB 0.582 39.045 38.460 0.006 0.000 1.151 212 Y HN 0.174 nan 8.280 nan 0.000 0.517 213 K N 8.142 128.210 120.400 -0.554 0.000 2.276 213 K HA 0.364 4.683 4.320 -0.002 0.000 0.285 213 K C -0.511 175.645 176.600 -0.740 0.000 1.062 213 K CA -0.553 55.436 56.287 -0.497 0.000 0.918 213 K CB 0.253 32.554 32.500 -0.332 0.000 1.055 213 K HN 0.809 nan 8.250 nan 0.000 0.477 214 I N 0.077 120.286 120.570 -0.602 0.000 2.797 214 I HA 0.344 4.513 4.170 -0.002 0.000 0.310 214 I C -0.493 175.435 176.117 -0.314 0.000 0.990 214 I CA -0.571 60.410 61.300 -0.531 0.000 1.228 214 I CB 2.016 39.539 38.000 -0.795 0.000 1.406 214 I HN 0.316 nan 8.210 nan 0.000 0.534 215 S N 4.559 120.134 115.700 -0.209 0.000 2.488 215 S HA 0.392 4.861 4.470 -0.002 0.000 0.310 215 S C -2.302 172.263 174.600 -0.058 0.000 1.093 215 S CA -1.018 57.117 58.200 -0.109 0.000 1.129 215 S CB 0.174 63.331 63.200 -0.072 0.000 0.989 215 S HN 0.545 nan 8.310 nan 0.000 0.479 216 P HA 0.070 nan 4.420 nan 0.000 0.267 216 P C 0.306 177.662 177.300 0.094 0.000 1.205 216 P CA -0.042 63.077 63.100 0.030 0.000 0.765 216 P CB 0.766 32.500 31.700 0.056 0.000 0.828 217 H N 3.459 122.519 119.070 -0.016 0.000 2.294 217 H HA 0.129 4.684 4.556 -0.002 0.000 0.306 217 H C 0.088 175.511 175.328 0.158 0.000 1.065 217 H CA 1.231 57.262 56.048 -0.028 0.000 1.343 217 H CB -0.200 29.439 29.762 -0.205 0.000 1.396 217 H HN 0.212 nan 8.280 nan 0.000 0.506 218 F N 0.690 120.577 119.950 -0.105 0.000 2.432 218 F HA 0.413 4.939 4.527 -0.002 0.000 0.329 218 F C 0.681 176.442 175.800 -0.067 0.000 1.076 218 F CA -0.892 57.022 58.000 -0.143 0.000 1.018 218 F CB 1.303 40.234 39.000 -0.115 0.000 1.201 218 F HN 0.111 nan 8.300 nan 0.000 0.489 219 T N -0.584 114.038 114.554 0.114 0.000 2.930 219 T HA 0.960 5.309 4.350 -0.002 0.000 0.290 219 T C -0.881 173.806 174.700 -0.021 0.000 1.052 219 T CA -0.841 61.284 62.100 0.042 0.000 1.017 219 T CB 2.166 71.061 68.868 0.045 0.000 1.137 219 T HN 0.902 nan 8.240 nan 0.000 0.511 220 A N 0.530 123.313 122.820 -0.063 0.000 2.606 220 A HA 0.711 5.030 4.320 -0.002 0.000 0.293 220 A C 0.690 178.251 177.584 -0.038 0.000 1.082 220 A CA -0.265 51.722 52.037 -0.082 0.000 0.685 220 A CB 1.061 19.981 19.000 -0.134 0.000 1.284 220 A HN 1.356 nan 8.150 nan 0.000 0.408 221 S N -0.411 115.302 115.700 0.021 0.000 2.558 221 S HA 0.329 4.797 4.470 -0.002 0.000 0.217 221 S C 0.688 175.399 174.600 0.184 0.000 0.975 221 S CA 0.767 59.037 58.200 0.118 0.000 0.912 221 S CB -0.143 63.105 63.200 0.081 0.000 0.776 221 S HN 1.674 nan 8.310 nan 0.000 0.526 222 S N -0.650 115.102 115.700 0.088 0.000 2.541 222 S HA 0.623 5.092 4.470 -0.002 0.000 0.280 222 S C 0.998 175.606 174.600 0.012 0.000 1.112 222 S CA -0.144 58.145 58.200 0.149 0.000 0.925 222 S CB 1.249 64.511 63.200 0.103 0.000 1.067 222 S HN 0.237 nan 8.310 nan 0.000 0.479 223 G N 2.141 111.062 108.800 0.201 0.000 2.462 223 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.220 223 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.220 223 G C 1.056 175.964 174.900 0.014 0.000 1.121 223 G CA 1.161 46.316 45.100 0.091 0.000 0.758 223 G HN 0.736 nan 8.290 nan 0.000 0.559 224 E N 0.468 120.708 120.200 0.066 0.000 2.106 224 E HA -0.004 4.345 4.350 -0.002 0.000 0.192 224 E C 2.429 179.043 176.600 0.024 0.000 0.984 224 E CA 0.555 56.998 56.400 0.072 0.000 0.806 224 E CB -0.255 29.514 29.700 0.114 0.000 0.750 224 E HN 0.529 nan 8.360 nan 0.000 0.458 225 I N -0.028 120.537 120.570 -0.009 0.000 2.286 225 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 225 I C 2.177 178.261 176.117 -0.056 0.000 1.104 225 I CA 0.661 61.942 61.300 -0.031 0.000 1.397 225 I CB -0.216 37.757 38.000 -0.045 0.000 1.072 225 I HN 0.130 nan 8.210 nan 0.000 0.417 226 L N 0.470 121.623 121.223 -0.117 0.000 2.083 226 L HA -0.226 4.113 4.340 -0.002 0.000 0.209 226 L C 2.811 179.635 176.870 -0.078 0.000 1.083 226 L CA 1.338 56.100 54.840 -0.129 0.000 0.752 226 L CB -0.558 41.347 42.059 -0.256 0.000 0.899 226 L HN 0.252 nan 8.230 nan 0.000 0.433 227 R N -0.289 120.172 120.500 -0.065 0.000 2.083 227 R HA -0.168 4.171 4.340 -0.002 0.000 0.237 227 R C 2.390 178.679 176.300 -0.018 0.000 1.137 227 R CA 1.923 57.994 56.100 -0.048 0.000 0.951 227 R CB -0.122 30.156 30.300 -0.037 0.000 0.851 227 R HN 0.203 nan 8.270 nan 0.000 0.434 228 S N 0.892 116.591 115.700 -0.001 0.000 2.368 228 S HA -0.077 4.392 4.470 -0.002 0.000 0.225 228 S C 1.893 176.504 174.600 0.018 0.000 1.030 228 S CA 1.210 59.418 58.200 0.013 0.000 0.999 228 S CB -0.179 63.030 63.200 0.015 0.000 0.844 228 S HN 0.278 nan 8.310 nan 0.000 0.459 229 L N 0.448 121.683 121.223 0.020 0.000 2.042 229 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 229 L C 2.755 179.641 176.870 0.027 0.000 1.076 229 L CA 1.011 55.884 54.840 0.055 0.000 0.749 229 L CB -0.674 41.441 42.059 0.094 0.000 0.893 229 L HN 0.458 nan 8.230 nan 0.000 0.432 230 C N 0.264 119.554 119.300 -0.016 0.000 2.432 230 C HA -0.142 4.317 4.460 -0.002 0.000 0.277 230 C C 2.787 177.766 174.990 -0.019 0.000 1.249 230 C CA 0.627 59.615 59.018 -0.051 0.000 1.725 230 C CB -0.781 26.912 27.740 -0.079 0.000 2.028 230 C HN 0.413 nan 8.230 nan 0.000 0.477 231 L N 1.393 122.614 121.223 -0.003 0.000 2.079 231 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 231 L C 2.553 179.444 176.870 0.035 0.000 1.081 231 L CA 2.116 56.965 54.840 0.015 0.000 0.752 231 L CB -0.487 41.582 42.059 0.017 0.000 0.896 231 L HN 0.569 nan 8.230 nan 0.000 0.433 232 S N -0.932 114.794 115.700 0.044 0.000 2.631 232 S HA 0.240 4.709 4.470 -0.002 0.000 0.217 232 S C 1.269 175.922 174.600 0.090 0.000 0.958 232 S CA 0.196 58.434 58.200 0.064 0.000 0.920 232 S CB 0.386 63.625 63.200 0.066 0.000 0.776 232 S HN 0.533 nan 8.310 nan 0.000 0.517 233 G N -0.143 108.708 108.800 0.085 0.000 2.171 233 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.238 233 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.238 233 G C 0.511 175.495 174.900 0.141 0.000 1.039 233 G CA -0.061 45.123 45.100 0.141 0.000 0.759 233 G HN 0.579 nan 8.290 nan 0.000 0.501 234 C N -0.157 119.165 119.300 0.036 0.000 2.594 234 C HA 0.637 5.096 4.460 -0.002 0.000 0.265 234 C C 1.911 176.753 174.990 -0.247 0.000 1.351 234 C CA 1.139 60.151 59.018 -0.010 0.000 1.744 234 C CB -0.993 26.816 27.740 0.116 0.000 1.890 234 C HN 1.823 nan 8.230 nan 0.000 0.551 235 G N -0.097 108.401 108.800 -0.503 0.000 2.339 235 G HA2 0.199 4.158 3.960 -0.002 0.000 0.275 235 G HA3 0.199 4.158 3.960 -0.002 0.000 0.275 235 G C -1.389 173.087 174.900 -0.706 0.000 1.323 235 G CA -0.810 43.694 45.100 -0.993 0.000 0.927 235 G HN 0.073 nan 8.290 nan 0.000 0.486 236 I N 1.236 121.531 120.570 -0.458 0.000 2.385 236 I HA 0.575 4.744 4.170 -0.002 0.000 0.294 236 I C 0.666 176.810 176.117 0.045 0.000 0.988 236 I CA -0.979 60.219 61.300 -0.171 0.000 1.265 236 I CB 1.371 39.372 38.000 0.001 0.000 1.388 236 I HN 0.662 nan 8.210 nan 0.000 0.480 237 V N 3.094 122.918 119.914 -0.151 0.000 3.126 237 V HA 0.599 4.718 4.120 -0.002 0.000 0.314 237 V C -0.946 174.703 176.094 -0.742 0.000 1.138 237 V CA -0.813 61.323 62.300 -0.274 0.000 1.034 237 V CB 1.895 33.624 31.823 -0.158 0.000 1.075 237 V HN 0.909 nan 8.190 nan 0.000 0.442 238 C N 3.456 122.179 119.300 -0.961 0.000 2.344 238 C HA 0.853 5.312 4.460 -0.002 0.000 0.326 238 C C -0.675 174.127 174.990 -0.313 0.000 1.201 238 C CA -0.257 58.211 59.018 -0.916 0.000 1.410 238 C CB -1.152 25.534 27.740 -1.758 0.000 2.070 238 C HN 0.917 nan 8.230 nan 0.000 0.445 239 L N 4.090 125.275 121.223 -0.064 0.000 2.359 239 L HA 0.520 4.859 4.340 -0.002 0.000 0.256 239 L C 0.358 177.336 176.870 0.180 0.000 1.026 239 L CA -0.433 54.477 54.840 0.118 0.000 0.828 239 L CB 2.232 44.260 42.059 -0.052 0.000 1.406 239 L HN 0.477 nan 8.230 nan 0.000 0.413 240 S N 0.477 116.204 115.700 0.044 0.000 2.562 240 S HA -0.023 4.446 4.470 -0.002 0.000 0.281 240 S C 0.438 174.833 174.600 -0.341 0.000 1.333 240 S CA -0.437 57.626 58.200 -0.227 0.000 1.052 240 S CB 0.916 63.949 63.200 -0.279 0.000 0.884 240 S HN 0.783 nan 8.310 nan 0.000 0.506 241 D N 2.864 123.138 120.400 -0.210 0.000 2.133 241 D HA -0.253 4.386 4.640 -0.002 0.000 0.195 241 D C 1.480 177.663 176.300 -0.195 0.000 0.997 241 D CA 1.599 55.510 54.000 -0.149 0.000 0.840 241 D CB -0.661 40.102 40.800 -0.061 0.000 0.947 241 D HN 0.692 nan 8.370 nan 0.000 0.452 242 F N -0.184 119.650 119.950 -0.192 0.000 2.333 242 F HA 0.076 4.602 4.527 -0.002 0.000 0.300 242 F C 1.934 177.558 175.800 -0.293 0.000 1.083 242 F CA 0.198 58.047 58.000 -0.252 0.000 1.395 242 F CB -0.434 38.350 39.000 -0.361 0.000 1.056 242 F HN 0.015 nan 8.300 nan 0.000 0.529 243 L N 1.340 122.021 121.223 -0.903 0.000 2.209 243 L HA 0.073 4.412 4.340 -0.002 0.000 0.207 243 L C 1.905 178.447 176.870 -0.546 0.000 1.094 243 L CA 1.453 55.766 54.840 -0.878 0.000 0.790 243 L CB -0.275 41.316 42.059 -0.781 0.000 0.932 243 L HN 0.239 nan 8.230 nan 0.000 0.447 244 V N -6.604 113.106 119.914 -0.340 0.000 3.556 244 V HA 0.248 4.367 4.120 -0.002 0.000 0.287 244 V C 1.665 177.685 176.094 -0.124 0.000 1.422 244 V CA 0.276 62.459 62.300 -0.196 0.000 1.038 244 V CB -0.065 31.663 31.823 -0.159 0.000 0.850 244 V HN 0.064 nan 8.190 nan 0.000 0.437 245 D N 2.142 122.471 120.400 -0.119 0.000 2.144 245 D HA -0.164 4.474 4.640 -0.002 0.000 0.199 245 D C 1.963 178.236 176.300 -0.045 0.000 0.984 245 D CA 2.040 55.998 54.000 -0.071 0.000 0.834 245 D CB -0.219 40.544 40.800 -0.061 0.000 0.955 245 D HN 0.580 nan 8.370 nan 0.000 0.465 246 N N 0.485 119.163 118.700 -0.036 0.000 2.270 246 N HA -0.113 4.626 4.740 -0.002 0.000 0.181 246 N C 1.032 176.538 175.510 -0.006 0.000 1.016 246 N CA 1.002 54.047 53.050 -0.009 0.000 0.870 246 N CB 0.094 38.594 38.487 0.020 0.000 0.979 246 N HN 0.014 nan 8.380 nan 0.000 0.431 247 D N 0.227 120.618 120.400 -0.015 0.000 2.117 247 D HA -0.114 4.525 4.640 -0.002 0.000 0.197 247 D C 1.952 178.242 176.300 -0.016 0.000 0.987 247 D CA 0.848 54.841 54.000 -0.012 0.000 0.829 247 D CB -0.129 40.658 40.800 -0.023 0.000 0.961 247 D HN 0.415 nan 8.370 nan 0.000 0.460 248 I N 1.468 122.022 120.570 -0.027 0.000 2.179 248 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 248 I C 2.603 178.711 176.117 -0.015 0.000 1.088 248 I CA 1.031 62.318 61.300 -0.023 0.000 1.357 248 I CB -0.273 37.709 38.000 -0.031 0.000 1.051 248 I HN -0.086 nan 8.210 nan 0.000 0.409 249 A N 0.219 123.031 122.820 -0.015 0.000 1.940 249 A HA -0.186 4.132 4.320 -0.002 0.000 0.219 249 A C 2.094 179.675 177.584 -0.004 0.000 1.176 249 A CA 1.515 53.547 52.037 -0.010 0.000 0.631 249 A CB -0.378 18.616 19.000 -0.010 0.000 0.814 249 A HN 0.364 nan 8.150 nan 0.000 0.446 250 E N -1.231 118.968 120.200 -0.002 0.000 2.502 250 E HA 0.140 4.489 4.350 -0.002 0.000 0.194 250 E C 1.269 177.871 176.600 0.003 0.000 1.062 250 E CA 0.658 57.060 56.400 0.002 0.000 0.867 250 E CB -0.254 29.450 29.700 0.006 0.000 0.888 250 E HN 0.800 nan 8.360 nan 0.000 0.510 251 G N 1.983 110.784 108.800 0.001 0.000 2.148 251 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.254 251 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.254 251 G C 0.989 175.893 174.900 0.007 0.000 0.981 251 G CA 0.823 45.925 45.100 0.004 0.000 0.670 251 G HN 0.318 nan 8.290 nan 0.000 0.528 252 K N -0.980 119.423 120.400 0.005 0.000 2.314 252 K HA 0.375 4.694 4.320 -0.002 0.000 0.198 252 K C 0.971 177.575 176.600 0.006 0.000 1.045 252 K CA 0.518 56.810 56.287 0.009 0.000 0.988 252 K CB 0.314 32.821 32.500 0.010 0.000 0.783 252 K HN 0.425 nan 8.250 nan 0.000 0.484 253 L N 1.146 122.366 121.223 -0.004 0.000 2.371 253 L HA 0.442 4.781 4.340 -0.002 0.000 0.262 253 L C -0.897 175.966 176.870 -0.012 0.000 1.006 253 L CA -1.080 53.752 54.840 -0.013 0.000 0.818 253 L CB 2.125 44.163 42.059 -0.035 0.000 1.354 253 L HN -0.116 nan 8.230 nan 0.000 0.415 254 I N 3.390 123.953 120.570 -0.011 0.000 2.406 254 I HA 0.356 4.525 4.170 -0.002 0.000 0.290 254 I C -2.307 173.796 176.117 -0.023 0.000 0.999 254 I CA -2.350 58.944 61.300 -0.009 0.000 1.124 254 I CB 1.810 39.814 38.000 0.007 0.000 1.289 254 I HN 0.230 nan 8.210 nan 0.000 0.441 255 P HA 0.336 nan 4.420 nan 0.000 0.276 255 P C -0.876 176.409 177.300 -0.024 0.000 1.235 255 P CA -0.187 62.895 63.100 -0.031 0.000 0.772 255 P CB 1.152 32.837 31.700 -0.024 0.000 0.871 256 L N 3.807 125.011 121.223 -0.033 0.000 2.330 256 L HA 0.404 4.743 4.340 -0.002 0.000 0.271 256 L C 1.113 177.975 176.870 -0.014 0.000 1.013 256 L CA -1.251 53.574 54.840 -0.025 0.000 0.816 256 L CB 0.858 42.894 42.059 -0.037 0.000 1.287 256 L HN 0.276 nan 8.230 nan 0.000 0.435 257 L N 1.230 122.449 121.223 -0.006 0.000 3.739 257 L HA -0.324 4.015 4.340 -0.002 0.000 0.442 257 L C 1.496 178.373 176.870 0.011 0.000 1.241 257 L CA 0.334 55.176 54.840 0.004 0.000 0.819 257 L CB -1.220 40.843 42.059 0.007 0.000 1.679 257 L HN 0.937 nan 8.230 nan 0.000 0.889 258 A N -0.198 122.627 122.820 0.009 0.000 1.902 258 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 258 A C 2.081 179.678 177.584 0.022 0.000 1.181 258 A CA 1.893 53.938 52.037 0.014 0.000 0.623 258 A CB -0.147 18.859 19.000 0.009 0.000 0.818 258 A HN 0.700 nan 8.150 nan 0.000 0.443 259 E N -0.650 119.561 120.200 0.019 0.000 2.106 259 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 259 E C 2.115 178.732 176.600 0.029 0.000 0.984 259 E CA 1.364 57.778 56.400 0.023 0.000 0.806 259 E CB -0.155 29.556 29.700 0.018 0.000 0.750 259 E HN 0.678 nan 8.360 nan 0.000 0.458 260 Q N 0.170 119.987 119.800 0.029 0.000 2.378 260 Q HA 0.024 4.362 4.340 -0.002 0.000 0.205 260 Q C 0.242 176.274 176.000 0.054 0.000 0.954 260 Q CA 0.601 56.427 55.803 0.038 0.000 0.901 260 Q CB 0.317 29.073 28.738 0.029 0.000 0.981 260 Q HN -0.000 nan 8.270 nan 0.000 0.483 261 T N 0.423 115.008 114.554 0.053 0.000 2.851 261 T HA 0.130 4.479 4.350 -0.002 0.000 0.298 261 T C 0.058 174.806 174.700 0.081 0.000 0.977 261 T CA -0.250 61.892 62.100 0.069 0.000 1.126 261 T CB 1.096 69.998 68.868 0.058 0.000 0.916 261 T HN 0.050 nan 8.240 nan 0.000 0.529 262 S N 2.135 117.897 115.700 0.104 0.000 2.525 262 S HA -0.009 4.460 4.470 -0.002 0.000 0.285 262 S C 1.367 176.038 174.600 0.119 0.000 1.283 262 S CA -0.783 57.484 58.200 0.111 0.000 1.072 262 S CB 0.183 63.462 63.200 0.132 0.000 0.867 262 S HN 0.791 nan 8.310 nan 0.000 0.492 263 D N 4.109 124.565 120.400 0.094 0.000 2.347 263 D HA -0.029 4.610 4.640 -0.002 0.000 0.213 263 D C 0.084 176.442 176.300 0.096 0.000 0.985 263 D CA 0.322 54.372 54.000 0.084 0.000 0.879 263 D CB -0.027 40.809 40.800 0.060 0.000 0.919 263 D HN 0.421 nan 8.370 nan 0.000 0.526 264 K N 0.914 121.383 120.400 0.115 0.000 2.485 264 K HA 0.123 4.442 4.320 -0.002 0.000 0.277 264 K C 0.583 177.280 176.600 0.161 0.000 0.990 264 K CA 0.431 56.793 56.287 0.125 0.000 0.994 264 K CB 0.521 33.101 32.500 0.132 0.000 0.906 264 K HN 0.244 nan 8.250 nan 0.000 0.488 265 T N -0.140 114.492 114.554 0.130 0.000 2.945 265 T HA 0.414 4.762 4.350 -0.002 0.000 0.286 265 T C -0.514 174.283 174.700 0.161 0.000 1.025 265 T CA -1.036 61.130 62.100 0.110 0.000 1.039 265 T CB 0.948 69.843 68.868 0.046 0.000 1.068 265 T HN 0.732 nan 8.240 nan 0.000 0.497 266 H N -0.688 118.409 119.070 0.046 0.000 2.538 266 H HA 0.707 5.262 4.556 -0.002 0.000 0.353 266 H C -3.003 172.319 175.328 -0.011 0.000 1.109 266 H CA -2.566 53.486 56.048 0.007 0.000 1.192 266 H CB 1.506 31.256 29.762 -0.020 0.000 1.555 266 H HN 0.412 nan 8.280 nan 0.000 0.518 267 P HA 0.150 nan 4.420 nan 0.000 0.278 267 P C -1.125 175.955 177.300 -0.366 0.000 1.238 267 P CA -0.273 62.772 63.100 -0.091 0.000 0.794 267 P CB 0.988 32.719 31.700 0.052 0.000 0.955 268 F N 1.735 121.293 119.950 -0.653 0.000 2.495 268 F HA 0.401 4.927 4.527 -0.002 0.000 0.327 268 F C 0.813 176.293 175.800 -0.533 0.000 1.103 268 F CA -0.414 57.192 58.000 -0.656 0.000 0.949 268 F CB 1.724 40.007 39.000 -1.195 0.000 1.142 268 F HN 0.150 nan 8.300 nan 0.000 0.457 269 N N 1.335 119.952 118.700 -0.139 0.000 2.265 269 N HA 0.602 5.341 4.740 -0.002 0.000 0.300 269 N C -1.202 174.328 175.510 0.034 0.000 1.148 269 N CA -0.770 52.243 53.050 -0.060 0.000 0.772 269 N CB 2.244 40.720 38.487 -0.019 0.000 1.434 269 N HN 0.586 nan 8.380 nan 0.000 0.481 270 A N 1.108 123.975 122.820 0.079 0.000 2.269 270 A HA 0.524 4.843 4.320 -0.002 0.000 0.302 270 A C -0.169 177.569 177.584 0.257 0.000 1.266 270 A CA -0.409 51.730 52.037 0.169 0.000 0.894 270 A CB 0.058 19.155 19.000 0.162 0.000 1.147 270 A HN 0.370 nan 8.150 nan 0.000 0.537 271 V N 3.933 123.997 119.914 0.249 0.000 2.513 271 V HA 0.732 4.850 4.120 -0.002 0.000 0.299 271 V C -0.629 175.617 176.094 0.253 0.000 1.035 271 V CA -0.309 62.091 62.300 0.165 0.000 0.889 271 V CB 0.867 32.789 31.823 0.164 0.000 0.988 271 V HN 0.966 nan 8.190 nan 0.000 0.440 272 Y N 2.074 122.351 120.300 -0.038 0.000 2.702 272 Y HA 0.655 5.204 4.550 -0.002 0.000 0.336 272 Y C -1.503 174.343 175.900 -0.089 0.000 1.203 272 Y CA -1.969 56.107 58.100 -0.041 0.000 1.072 272 Y CB 0.626 39.115 38.460 0.047 0.000 1.327 272 Y HN 0.479 nan 8.280 nan 0.000 0.456 273 Y N 1.410 121.793 120.300 0.137 0.000 2.346 273 Y HA 0.238 4.787 4.550 -0.002 0.000 0.330 273 Y C 1.679 177.644 175.900 0.109 0.000 1.178 273 Y CA 0.800 58.931 58.100 0.051 0.000 1.331 273 Y CB 1.502 40.003 38.460 0.068 0.000 1.253 273 Y HN 0.869 nan 8.280 nan 0.000 0.529 274 S N 0.998 116.811 115.700 0.188 0.000 2.374 274 S HA -0.255 4.214 4.470 -0.002 0.000 0.227 274 S C 1.603 176.320 174.600 0.194 0.000 1.037 274 S CA 1.686 59.979 58.200 0.155 0.000 1.024 274 S CB -0.345 62.905 63.200 0.084 0.000 0.861 274 S HN 0.915 nan 8.310 nan 0.000 0.456 275 D N 1.602 122.102 120.400 0.166 0.000 2.221 275 D HA -0.169 4.470 4.640 -0.002 0.000 0.204 275 D C 1.297 177.672 176.300 0.124 0.000 0.982 275 D CA 1.104 55.170 54.000 0.110 0.000 0.857 275 D CB -0.402 40.429 40.800 0.052 0.000 0.934 275 D HN 0.340 nan 8.370 nan 0.000 0.475 276 K N -0.093 120.421 120.400 0.189 0.000 2.487 276 K HA 0.277 4.596 4.320 -0.002 0.000 0.192 276 K C 1.901 178.583 176.600 0.136 0.000 1.027 276 K CA 0.480 56.862 56.287 0.159 0.000 1.054 276 K CB 0.225 32.843 32.500 0.197 0.000 0.824 276 K HN 0.184 nan 8.250 nan 0.000 0.510 277 A N 0.992 123.928 122.820 0.192 0.000 2.067 277 A HA -0.069 4.250 4.320 -0.002 0.000 0.219 277 A C 2.173 179.802 177.584 0.074 0.000 1.158 277 A CA 0.807 52.926 52.037 0.138 0.000 0.661 277 A CB -0.379 18.770 19.000 0.249 0.000 0.801 277 A HN 0.047 nan 8.150 nan 0.000 0.452 278 V N 2.071 122.028 119.914 0.073 0.000 2.324 278 V HA -0.219 3.900 4.120 -0.002 0.000 0.250 278 V C 1.067 177.177 176.094 0.028 0.000 1.060 278 V CA 1.595 63.922 62.300 0.047 0.000 1.042 278 V CB -1.289 30.559 31.823 0.042 0.000 0.650 278 V HN 0.923 nan 8.190 nan 0.000 0.450 279 N N 1.506 120.219 118.700 0.021 0.000 2.468 279 N HA 0.030 4.769 4.740 -0.002 0.000 0.265 279 N C 0.613 176.120 175.510 -0.006 0.000 1.199 279 N CA -0.068 52.985 53.050 0.005 0.000 0.928 279 N CB 1.292 39.780 38.487 0.001 0.000 1.059 279 N HN 0.174 nan 8.380 nan 0.000 0.467 280 L N 3.251 124.469 121.223 -0.009 0.000 2.046 280 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 280 L C 2.560 179.404 176.870 -0.043 0.000 1.077 280 L CA 1.693 56.522 54.840 -0.019 0.000 0.747 280 L CB -0.451 41.599 42.059 -0.015 0.000 0.896 280 L HN 0.784 nan 8.230 nan 0.000 0.432 281 R N -0.584 119.891 120.500 -0.042 0.000 2.120 281 R HA -0.169 4.170 4.340 -0.002 0.000 0.234 281 R C 2.259 178.559 176.300 0.000 0.000 1.123 281 R CA 1.889 57.962 56.100 -0.044 0.000 0.975 281 R CB -1.129 29.158 30.300 -0.022 0.000 0.866 281 R HN 0.488 nan 8.270 nan 0.000 0.446 282 L N 0.809 122.021 121.223 -0.019 0.000 2.072 282 L HA -0.039 4.300 4.340 -0.002 0.000 0.205 282 L C 2.586 179.450 176.870 -0.009 0.000 1.079 282 L CA 1.281 56.109 54.840 -0.019 0.000 0.752 282 L CB -0.075 41.930 42.059 -0.089 0.000 0.906 282 L HN 0.132 nan 8.230 nan 0.000 0.436 283 R N -0.709 119.771 120.500 -0.033 0.000 2.075 283 R HA -0.137 4.202 4.340 -0.002 0.000 0.232 283 R C 2.201 178.510 176.300 0.014 0.000 1.126 283 R CA 1.701 57.786 56.100 -0.025 0.000 0.963 283 R CB -0.503 29.792 30.300 -0.008 0.000 0.858 283 R HN 0.497 nan 8.270 nan 0.000 0.435 284 V N -1.581 118.330 119.914 -0.005 0.000 2.548 284 V HA -0.155 3.963 4.120 -0.002 0.000 0.249 284 V C 1.927 178.117 176.094 0.161 0.000 1.055 284 V CA 1.394 63.679 62.300 -0.025 0.000 1.065 284 V CB -0.822 30.754 31.823 -0.411 0.000 0.681 284 V HN 0.140 nan 8.190 nan 0.000 0.462 285 F N 0.955 120.925 119.950 0.032 0.000 2.113 285 F HA -0.025 4.501 4.527 -0.002 0.000 0.297 285 F C 1.987 177.813 175.800 0.044 0.000 1.103 285 F CA 1.970 59.972 58.000 0.003 0.000 1.248 285 F CB -0.362 38.505 39.000 -0.222 0.000 0.999 285 F HN 0.172 nan 8.300 nan 0.000 0.475 286 L N 0.803 121.991 121.223 -0.058 0.000 1.989 286 L HA -0.248 4.091 4.340 -0.002 0.000 0.211 286 L C 2.043 178.862 176.870 -0.084 0.000 1.071 286 L CA 2.235 56.988 54.840 -0.146 0.000 0.749 286 L CB -1.034 40.968 42.059 -0.095 0.000 0.890 286 L HN 0.069 nan 8.230 nan 0.000 0.431 287 D N -1.087 119.323 120.400 0.018 0.000 2.116 287 D HA -0.275 4.364 4.640 -0.002 0.000 0.193 287 D C 2.008 178.358 176.300 0.083 0.000 0.998 287 D CA 1.654 55.692 54.000 0.062 0.000 0.836 287 D CB -0.434 40.432 40.800 0.111 0.000 0.951 287 D HN 0.387 nan 8.370 nan 0.000 0.449 288 F N 0.717 120.670 119.950 0.005 0.000 2.126 288 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 288 F C 2.033 177.769 175.800 -0.106 0.000 1.096 288 F CA 0.951 58.973 58.000 0.038 0.000 1.255 288 F CB -0.179 38.956 39.000 0.225 0.000 0.997 288 F HN -0.098 nan 8.300 nan 0.000 0.479 289 L N -0.302 120.802 121.223 -0.198 0.000 2.093 289 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 289 L C 2.322 179.054 176.870 -0.230 0.000 1.085 289 L CA 1.206 55.851 54.840 -0.325 0.000 0.755 289 L CB -0.883 40.891 42.059 -0.474 0.000 0.904 289 L HN 0.051 nan 8.230 nan 0.000 0.435 290 V N -0.944 118.881 119.914 -0.149 0.000 2.427 290 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 290 V C 2.319 178.357 176.094 -0.094 0.000 1.051 290 V CA 1.391 63.645 62.300 -0.076 0.000 1.048 290 V CB -0.504 31.308 31.823 -0.019 0.000 0.666 290 V HN 0.465 nan 8.190 nan 0.000 0.456 291 E N -0.025 120.089 120.200 -0.143 0.000 2.017 291 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 291 E C 2.331 178.802 176.600 -0.215 0.000 0.997 291 E CA 1.370 57.675 56.400 -0.158 0.000 0.804 291 E CB -0.136 29.459 29.700 -0.176 0.000 0.757 291 E HN 0.562 nan 8.360 nan 0.000 0.448 292 E N 0.487 120.470 120.200 -0.363 0.000 2.107 292 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 292 E C 2.276 178.722 176.600 -0.257 0.000 0.982 292 E CA 0.690 56.873 56.400 -0.363 0.000 0.809 292 E CB 0.031 29.383 29.700 -0.580 0.000 0.756 292 E HN 0.308 nan 8.360 nan 0.000 0.459 293 L N 0.381 121.466 121.223 -0.230 0.000 2.168 293 L HA 0.103 4.442 4.340 -0.002 0.000 0.203 293 L C 1.695 178.500 176.870 -0.110 0.000 1.078 293 L CA 0.392 55.110 54.840 -0.204 0.000 0.780 293 L CB -0.707 41.273 42.059 -0.132 0.000 0.939 293 L HN 0.015 nan 8.230 nan 0.000 0.451 294 G N 0.000 108.773 108.800 -0.045 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 45.111 45.100 0.018 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925