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 1i6a_1_A DATA FIRST_RESID 87 DATA SEQUENCE ETMSGPLHIG LIPTVGPYLL PHIIPMLHQT FPKLEMYLHE AQTHQLLAQL DATA SEQUENCE DSGKLDAVIL ALVKESEAFI EVPLFDEPML LAIYEDHPWA NREAVPMADL DATA SEQUENCE AGEKLLMLED GHcLRDQAMG FcFEAGADED THFRATSLET LRNMVAAGSG DATA SEQUENCE ITLLPALAVP PERKRDGVVY LPAIKPEPRR TIGLVYRPGS PLRSRYEQLA DATA SEQUENCE EAIRARMDGH FD 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 87 E HA 0.000 nan 4.350 nan 0.000 0.291 87 E C 0.000 176.593 176.600 -0.011 0.000 1.382 87 E CA 0.000 56.403 56.400 0.004 0.000 0.976 87 E CB 0.000 29.708 29.700 0.013 0.000 0.812 88 T N 1.092 115.636 114.554 -0.016 0.000 2.857 88 T HA 0.029 4.379 4.350 0.001 0.000 0.266 88 T C 0.902 175.554 174.700 -0.080 0.000 1.048 88 T CA 1.059 63.129 62.100 -0.049 0.000 1.139 88 T CB 0.026 68.866 68.868 -0.047 0.000 0.874 88 T HN 0.096 nan 8.240 nan 0.000 0.455 89 M N 2.462 122.028 119.600 -0.057 0.000 3.231 89 M HA 0.434 4.915 4.480 0.001 0.000 0.231 89 M C -0.538 175.748 176.300 -0.023 0.000 1.136 89 M CA -0.152 55.080 55.300 -0.113 0.000 0.990 89 M CB -0.240 32.244 32.600 -0.195 0.000 1.291 89 M HN -0.058 nan 8.290 nan 0.000 0.565 90 S N -0.551 115.140 115.700 -0.014 0.000 2.634 90 S HA 0.947 5.418 4.470 0.001 0.000 0.296 90 S C 0.355 174.967 174.600 0.021 0.000 1.104 90 S CA -0.239 57.972 58.200 0.019 0.000 0.920 90 S CB 2.272 65.485 63.200 0.022 0.000 1.111 90 S HN 0.847 nan 8.310 nan 0.000 0.493 91 G N 1.795 110.620 108.800 0.042 0.000 2.796 91 G HA2 -0.097 3.864 3.960 0.001 0.000 0.571 91 G HA3 -0.097 3.864 3.960 0.001 0.000 0.571 91 G C -3.323 171.626 174.900 0.081 0.000 1.370 91 G CA -0.947 44.188 45.100 0.058 0.000 0.856 91 G HN 0.565 nan 8.290 nan 0.000 0.538 92 P HA 0.564 nan 4.420 nan 0.000 0.274 92 P C -0.806 176.574 177.300 0.133 0.000 1.231 92 P CA -0.126 63.069 63.100 0.158 0.000 0.790 92 P CB 1.541 33.353 31.700 0.186 0.000 0.951 93 L N 2.669 123.955 121.223 0.106 0.000 2.516 93 L HA 0.344 4.685 4.340 0.001 0.000 0.267 93 L C -0.605 176.286 176.870 0.034 0.000 0.957 93 L CA -0.432 54.472 54.840 0.107 0.000 0.860 93 L CB 1.226 43.332 42.059 0.079 0.000 1.265 93 L HN 0.428 nan 8.230 nan 0.000 0.403 94 H N 5.656 124.810 119.070 0.140 0.000 2.597 94 H HA 0.494 5.051 4.556 0.002 0.000 0.303 94 H C -0.826 174.561 175.328 0.099 0.000 1.057 94 H CA -0.356 55.802 56.048 0.185 0.000 1.261 94 H CB 1.488 31.297 29.762 0.078 0.000 1.397 94 H HN 0.361 nan 8.280 nan 0.000 0.461 95 I N 2.140 122.835 120.570 0.209 0.000 2.404 95 I HA 0.289 4.460 4.170 0.001 0.000 0.293 95 I C 0.906 177.116 176.117 0.157 0.000 0.992 95 I CA -0.311 61.056 61.300 0.112 0.000 1.149 95 I CB 2.070 40.105 38.000 0.059 0.000 1.315 95 I HN 0.544 nan 8.210 nan 0.000 0.446 96 G N 6.436 115.270 108.800 0.056 0.000 2.388 96 G HA2 0.756 4.717 3.960 0.001 0.000 0.330 96 G HA3 0.756 4.717 3.960 0.001 0.000 0.330 96 G C -1.110 173.803 174.900 0.022 0.000 1.142 96 G CA -0.406 44.723 45.100 0.049 0.000 0.908 96 G HN 0.348 nan 8.290 nan 0.000 0.473 97 L N 2.267 123.510 121.223 0.032 0.000 2.422 97 L HA 0.448 4.789 4.340 0.001 0.000 0.264 97 L C 0.467 177.349 176.870 0.020 0.000 0.984 97 L CA -0.719 54.135 54.840 0.023 0.000 0.819 97 L CB 1.797 43.875 42.059 0.032 0.000 1.330 97 L HN 0.704 nan 8.230 nan 0.000 0.410 98 I N -0.425 120.158 120.570 0.023 0.000 2.823 98 I HA 0.267 4.438 4.170 0.001 0.000 0.290 98 I C -1.522 174.625 176.117 0.050 0.000 1.091 98 I CA -1.516 59.802 61.300 0.030 0.000 1.365 98 I CB 0.418 38.440 38.000 0.037 0.000 1.427 98 I HN 0.372 nan 8.210 nan 0.000 0.583 99 P HA -0.170 nan 4.420 nan 0.000 0.217 99 P C 1.277 178.650 177.300 0.121 0.000 1.148 99 P CA 1.808 64.943 63.100 0.059 0.000 0.828 99 P CB -0.139 31.596 31.700 0.059 0.000 0.783 100 T N -5.170 109.476 114.554 0.153 0.000 3.129 100 T HA 0.132 4.483 4.350 0.001 0.000 0.251 100 T C 1.225 176.115 174.700 0.316 0.000 1.117 100 T CA 0.222 62.466 62.100 0.239 0.000 1.034 100 T CB -0.603 68.353 68.868 0.147 0.000 0.968 100 T HN -0.106 nan 8.240 nan 0.000 0.526 101 V N 0.300 120.358 119.914 0.240 0.000 3.054 101 V HA 0.349 4.470 4.120 0.001 0.000 0.227 101 V C 2.859 179.054 176.094 0.168 0.000 1.252 101 V CA 0.646 63.094 62.300 0.247 0.000 1.279 101 V CB -0.874 31.045 31.823 0.159 0.000 1.118 101 V HN 0.466 nan 8.190 nan 0.000 0.504 102 G N 2.263 111.097 108.800 0.058 0.000 2.719 102 G HA2 -0.281 3.680 3.960 0.001 0.000 0.219 102 G HA3 -0.281 3.680 3.960 0.001 0.000 0.219 102 G C -0.296 174.523 174.900 -0.135 0.000 1.234 102 G CA 1.963 47.049 45.100 -0.023 0.000 0.788 102 G HN 0.488 nan 8.290 nan 0.000 0.619 103 P HA -0.107 nan 4.420 nan 0.000 0.217 103 P C 0.940 177.905 177.300 -0.558 0.000 1.148 103 P CA 1.336 64.091 63.100 -0.575 0.000 0.828 103 P CB -0.168 30.960 31.700 -0.953 0.000 0.783 104 Y N -2.672 117.669 120.300 0.069 0.000 2.509 104 Y HA 0.173 4.724 4.550 0.001 0.000 0.270 104 Y C 2.043 178.043 175.900 0.166 0.000 1.103 104 Y CA -0.298 57.864 58.100 0.103 0.000 1.278 104 Y CB -0.531 38.002 38.460 0.121 0.000 1.087 104 Y HN -0.128 nan 8.280 nan 0.000 0.542 105 L N -0.120 121.241 121.223 0.230 0.000 2.221 105 L HA 0.086 4.427 4.340 0.001 0.000 0.202 105 L C 1.812 178.752 176.870 0.117 0.000 1.074 105 L CA 1.246 56.216 54.840 0.217 0.000 0.795 105 L CB -0.647 41.546 42.059 0.223 0.000 0.960 105 L HN 0.162 nan 8.230 nan 0.000 0.458 106 L N 0.974 122.216 121.223 0.032 0.000 1.997 106 L HA -0.190 4.150 4.340 0.001 0.000 0.216 106 L C -0.228 176.597 176.870 -0.075 0.000 1.074 106 L CA 1.870 56.693 54.840 -0.029 0.000 0.763 106 L CB -2.295 39.728 42.059 -0.060 0.000 0.890 106 L HN 0.269 nan 8.230 nan 0.000 0.434 107 P HA -0.199 nan 4.420 nan 0.000 0.218 107 P C 1.127 178.253 177.300 -0.290 0.000 1.146 107 P CA 1.690 64.656 63.100 -0.224 0.000 0.813 107 P CB -0.262 31.265 31.700 -0.289 0.000 0.778 108 H N -0.690 118.334 119.070 -0.076 0.000 2.525 108 H HA 0.129 4.685 4.556 0.001 0.000 0.275 108 H C 2.046 177.311 175.328 -0.106 0.000 0.984 108 H CA 1.047 57.028 56.048 -0.111 0.000 1.264 108 H CB 0.243 29.880 29.762 -0.208 0.000 1.432 108 H HN 0.320 nan 8.280 nan 0.000 0.549 109 I N -2.960 117.614 120.570 0.007 0.000 4.139 109 I HA 0.024 4.194 4.170 0.001 0.000 0.320 109 I C 1.750 177.823 176.117 -0.072 0.000 1.290 109 I CA 0.015 61.304 61.300 -0.019 0.000 1.253 109 I CB 0.182 38.190 38.000 0.012 0.000 1.122 109 I HN -0.154 nan 8.210 nan 0.000 0.421 110 I N 2.810 123.310 120.570 -0.118 0.000 2.127 110 I HA -0.118 4.053 4.170 0.001 0.000 0.241 110 I C 0.049 175.988 176.117 -0.297 0.000 1.075 110 I CA 1.994 63.145 61.300 -0.248 0.000 1.334 110 I CB -2.651 35.210 38.000 -0.231 0.000 1.040 110 I HN 0.184 nan 8.210 nan 0.000 0.405 111 P HA -0.178 nan 4.420 nan 0.000 0.216 111 P C 2.086 179.368 177.300 -0.031 0.000 1.150 111 P CA 1.346 64.430 63.100 -0.027 0.000 0.837 111 P CB -0.169 31.523 31.700 -0.014 0.000 0.786 112 M N -1.045 118.520 119.600 -0.058 0.000 2.175 112 M HA -0.096 4.385 4.480 0.001 0.000 0.264 112 M C 1.718 177.965 176.300 -0.088 0.000 1.063 112 M CA 1.797 57.060 55.300 -0.063 0.000 1.119 112 M CB -1.134 31.435 32.600 -0.052 0.000 1.377 112 M HN -0.051 nan 8.290 nan 0.000 0.415 113 L N -0.975 120.203 121.223 -0.077 0.000 2.109 113 L HA -0.206 4.135 4.340 0.001 0.000 0.207 113 L C 2.268 179.162 176.870 0.040 0.000 1.086 113 L CA 1.092 55.930 54.840 -0.004 0.000 0.760 113 L CB -0.949 41.131 42.059 0.034 0.000 0.910 113 L HN 0.420 nan 8.230 nan 0.000 0.437 114 H N -0.782 118.290 119.070 0.004 0.000 2.421 114 H HA -0.145 4.411 4.556 0.001 0.000 0.298 114 H C 2.240 177.545 175.328 -0.038 0.000 1.087 114 H CA 0.926 56.972 56.048 -0.004 0.000 1.330 114 H CB 0.286 30.037 29.762 -0.019 0.000 1.388 114 H HN 0.413 nan 8.280 nan 0.000 0.526 115 Q N -0.492 119.333 119.800 0.042 0.000 2.163 115 Q HA -0.050 4.291 4.340 0.001 0.000 0.198 115 Q C 1.985 177.900 176.000 -0.142 0.000 0.954 115 Q CA 1.445 57.224 55.803 -0.040 0.000 0.851 115 Q CB 0.424 29.131 28.738 -0.051 0.000 0.928 115 Q HN 0.391 nan 8.270 nan 0.000 0.459 116 T N 0.036 114.408 114.554 -0.303 0.000 2.942 116 T HA 0.004 4.355 4.350 0.001 0.000 0.265 116 T C 0.190 174.414 174.700 -0.793 0.000 1.062 116 T CA 0.834 62.538 62.100 -0.660 0.000 1.139 116 T CB 0.065 68.303 68.868 -1.050 0.000 0.883 116 T HN 0.097 nan 8.240 nan 0.000 0.468 117 F N 0.509 120.481 119.950 0.037 0.000 2.660 117 F HA 0.363 4.891 4.527 0.002 0.000 0.352 117 F C -2.272 173.559 175.800 0.051 0.000 1.257 117 F CA -2.330 55.692 58.000 0.037 0.000 1.200 117 F CB 1.474 40.495 39.000 0.036 0.000 1.473 117 F HN -0.086 nan 8.300 nan 0.000 0.561 118 P HA -0.158 nan 4.420 nan 0.000 0.219 118 P C 0.813 178.166 177.300 0.087 0.000 1.146 118 P CA 1.491 64.645 63.100 0.090 0.000 0.808 118 P CB 0.185 31.910 31.700 0.041 0.000 0.779 119 K N -1.643 118.822 120.400 0.109 0.000 2.374 119 K HA 0.141 4.462 4.320 0.001 0.000 0.196 119 K C 0.243 176.895 176.600 0.087 0.000 1.023 119 K CA -0.341 55.994 56.287 0.079 0.000 1.103 119 K CB 0.026 32.565 32.500 0.065 0.000 0.848 119 K HN 0.059 nan 8.250 nan 0.000 0.528 120 L N 1.828 123.128 121.223 0.128 0.000 2.305 120 L HA 0.171 4.512 4.340 0.001 0.000 0.281 120 L C -0.534 176.395 176.870 0.100 0.000 1.085 120 L CA 0.081 54.983 54.840 0.103 0.000 0.813 120 L CB 0.978 43.107 42.059 0.118 0.000 1.157 120 L HN 0.005 nan 8.230 nan 0.000 0.436 121 E N 5.869 126.112 120.200 0.072 0.000 2.114 121 E HA 0.360 4.711 4.350 0.001 0.000 0.266 121 E C -1.332 175.273 176.600 0.009 0.000 0.896 121 E CA -0.540 55.882 56.400 0.037 0.000 0.750 121 E CB 0.839 30.580 29.700 0.068 0.000 1.121 121 E HN 0.635 nan 8.360 nan 0.000 0.413 122 M N 3.728 123.287 119.600 -0.068 0.000 2.209 122 M HA 0.323 4.804 4.480 0.001 0.000 0.355 122 M C -1.193 174.935 176.300 -0.287 0.000 1.171 122 M CA -0.667 54.578 55.300 -0.092 0.000 1.069 122 M CB 1.063 33.630 32.600 -0.055 0.000 1.622 122 M HN 0.415 nan 8.290 nan 0.000 0.459 123 Y N 3.109 123.289 120.300 -0.200 0.000 2.328 123 Y HA 0.562 5.113 4.550 0.002 0.000 0.336 123 Y C -0.564 175.243 175.900 -0.155 0.000 0.960 123 Y CA -0.617 57.338 58.100 -0.242 0.000 1.134 123 Y CB 1.349 39.539 38.460 -0.450 0.000 1.166 123 Y HN 0.547 nan 8.280 nan 0.000 0.464 124 L N 4.868 126.031 121.223 -0.100 0.000 2.295 124 L HA 0.544 4.885 4.340 0.001 0.000 0.285 124 L C -0.909 175.836 176.870 -0.207 0.000 1.035 124 L CA -0.704 54.098 54.840 -0.063 0.000 0.806 124 L CB 0.988 43.008 42.059 -0.066 0.000 1.214 124 L HN 0.647 nan 8.230 nan 0.000 0.426 125 H N 0.840 119.937 119.070 0.046 0.000 2.600 125 H HA 0.503 5.060 4.556 0.002 0.000 0.357 125 H C -1.133 174.198 175.328 0.006 0.000 1.106 125 H CA -0.705 55.365 56.048 0.037 0.000 1.193 125 H CB 1.841 31.633 29.762 0.049 0.000 1.594 125 H HN 0.464 nan 8.280 nan 0.000 0.526 126 E N 1.403 121.665 120.200 0.104 0.000 2.210 126 E HA 0.776 5.127 4.350 0.001 0.000 0.266 126 E C -1.070 175.550 176.600 0.034 0.000 0.883 126 E CA -1.040 55.389 56.400 0.048 0.000 0.761 126 E CB 2.469 32.177 29.700 0.014 0.000 1.156 126 E HN 0.695 nan 8.360 nan 0.000 0.412 127 A N 2.725 125.550 122.820 0.008 0.000 2.566 127 A HA 0.321 4.642 4.320 0.001 0.000 0.290 127 A C -1.224 176.333 177.584 -0.045 0.000 1.071 127 A CA -0.849 51.172 52.037 -0.026 0.000 0.658 127 A CB 1.179 20.146 19.000 -0.055 0.000 1.285 127 A HN 0.546 nan 8.150 nan 0.000 0.427 128 Q N 0.048 119.801 119.800 -0.078 0.000 2.421 128 Q HA 0.249 4.590 4.340 0.001 0.000 0.255 128 Q C 0.944 176.886 176.000 -0.097 0.000 1.013 128 Q CA 0.481 56.257 55.803 -0.045 0.000 0.895 128 Q CB 0.516 29.275 28.738 0.035 0.000 1.271 128 Q HN 0.807 nan 8.270 nan 0.000 0.460 129 T N 1.253 115.816 114.554 0.015 0.000 2.620 129 T HA -0.265 4.086 4.350 0.001 0.000 0.267 129 T C 1.577 176.276 174.700 -0.003 0.000 1.044 129 T CA 2.134 64.240 62.100 0.011 0.000 1.161 129 T CB -0.485 68.417 68.868 0.057 0.000 0.862 129 T HN 0.714 nan 8.240 nan 0.000 0.438 130 H N 1.463 120.526 119.070 -0.012 0.000 2.353 130 H HA -0.007 4.550 4.556 0.001 0.000 0.300 130 H C 2.016 177.337 175.328 -0.012 0.000 1.090 130 H CA 1.496 57.540 56.048 -0.007 0.000 1.327 130 H CB -0.758 29.006 29.762 0.002 0.000 1.383 130 H HN 0.475 nan 8.280 nan 0.000 0.508 131 Q N 0.600 120.027 119.800 -0.622 0.000 2.119 131 Q HA 0.011 4.351 4.340 0.001 0.000 0.201 131 Q C 2.826 178.710 176.000 -0.192 0.000 0.972 131 Q CA 1.166 56.745 55.803 -0.374 0.000 0.847 131 Q CB 0.139 28.628 28.738 -0.415 0.000 0.903 131 Q HN 0.419 nan 8.270 nan 0.000 0.433 132 L N 0.210 121.327 121.223 -0.177 0.000 2.093 132 L HA -0.156 4.185 4.340 0.001 0.000 0.208 132 L C 2.209 178.980 176.870 -0.165 0.000 1.085 132 L CA 0.844 55.596 54.840 -0.145 0.000 0.755 132 L CB -0.274 41.711 42.059 -0.124 0.000 0.904 132 L HN 0.267 nan 8.230 nan 0.000 0.435 133 L N -0.675 120.453 121.223 -0.159 0.000 2.217 133 L HA -0.106 4.235 4.340 0.001 0.000 0.211 133 L C 2.773 179.607 176.870 -0.061 0.000 1.107 133 L CA 0.739 55.451 54.840 -0.213 0.000 0.783 133 L CB -0.553 41.416 42.059 -0.149 0.000 0.919 133 L HN 0.218 nan 8.230 nan 0.000 0.442 134 A N -0.348 122.460 122.820 -0.020 0.000 1.872 134 A HA -0.194 4.127 4.320 0.001 0.000 0.214 134 A C 2.177 179.755 177.584 -0.009 0.000 1.187 134 A CA 1.100 53.150 52.037 0.021 0.000 0.614 134 A CB -0.328 18.680 19.000 0.014 0.000 0.826 134 A HN 0.416 nan 8.150 nan 0.000 0.442 135 Q N -1.068 118.695 119.800 -0.061 0.000 2.291 135 Q HA -0.081 4.260 4.340 0.001 0.000 0.205 135 Q C 1.945 177.896 176.000 -0.083 0.000 0.970 135 Q CA 1.137 56.890 55.803 -0.083 0.000 0.876 135 Q CB -0.215 28.448 28.738 -0.126 0.000 0.935 135 Q HN 0.597 nan 8.270 nan 0.000 0.455 136 L N 0.616 121.783 121.223 -0.094 0.000 2.072 136 L HA -0.105 4.236 4.340 0.001 0.000 0.205 136 L C 1.603 178.494 176.870 0.035 0.000 1.079 136 L CA 1.990 56.775 54.840 -0.092 0.000 0.752 136 L CB -0.279 41.634 42.059 -0.243 0.000 0.906 136 L HN 0.038 nan 8.230 nan 0.000 0.436 137 D N -1.439 119.027 120.400 0.111 0.000 2.183 137 D HA -0.131 4.510 4.640 0.001 0.000 0.203 137 D C 2.025 178.378 176.300 0.088 0.000 0.969 137 D CA 1.130 55.245 54.000 0.192 0.000 0.842 137 D CB 0.203 41.144 40.800 0.235 0.000 0.957 137 D HN 0.348 nan 8.370 nan 0.000 0.484 138 S N -1.245 114.479 115.700 0.040 0.000 2.428 138 S HA 0.121 4.592 4.470 0.001 0.000 0.230 138 S C 1.709 176.310 174.600 0.001 0.000 1.014 138 S CA 0.987 59.194 58.200 0.011 0.000 0.957 138 S CB 0.167 63.358 63.200 -0.014 0.000 0.784 138 S HN 0.572 nan 8.310 nan 0.000 0.499 139 G N 0.874 109.673 108.800 -0.001 0.000 2.179 139 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 139 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 139 G C 0.734 175.601 174.900 -0.054 0.000 0.990 139 G CA 0.325 45.421 45.100 -0.007 0.000 0.646 139 G HN 0.458 nan 8.290 nan 0.000 0.517 140 K N -0.511 119.835 120.400 -0.089 0.000 2.288 140 K HA 0.264 4.585 4.320 0.001 0.000 0.201 140 K C 0.976 177.449 176.600 -0.212 0.000 1.048 140 K CA 0.637 56.827 56.287 -0.161 0.000 0.956 140 K CB 0.153 32.555 32.500 -0.163 0.000 0.746 140 K HN 0.425 nan 8.250 nan 0.000 0.461 141 L N 0.076 121.210 121.223 -0.149 0.000 2.341 141 L HA 0.203 4.543 4.340 0.001 0.000 0.267 141 L C 0.548 177.370 176.870 -0.080 0.000 1.009 141 L CA -0.711 54.053 54.840 -0.127 0.000 0.819 141 L CB 1.911 43.873 42.059 -0.160 0.000 1.323 141 L HN -0.101 nan 8.230 nan 0.000 0.425 142 D N 0.773 121.135 120.400 -0.064 0.000 2.149 142 D HA 0.175 4.816 4.640 0.001 0.000 0.206 142 D C 0.240 176.255 176.300 -0.476 0.000 0.967 142 D CA 0.926 54.819 54.000 -0.179 0.000 0.848 142 D CB 0.863 41.624 40.800 -0.066 0.000 0.998 142 D HN 0.551 nan 8.370 nan 0.000 0.474 143 A N -0.065 122.563 122.820 -0.319 0.000 2.609 143 A HA 0.572 4.893 4.320 0.001 0.000 0.291 143 A C -1.405 176.089 177.584 -0.150 0.000 1.096 143 A CA -0.513 51.354 52.037 -0.284 0.000 0.684 143 A CB 1.839 20.631 19.000 -0.347 0.000 1.282 143 A HN -0.089 nan 8.150 nan 0.000 0.412 144 V N 1.051 120.885 119.914 -0.133 0.000 2.789 144 V HA 0.526 4.647 4.120 0.001 0.000 0.311 144 V C -0.790 175.260 176.094 -0.074 0.000 1.073 144 V CA -0.276 61.959 62.300 -0.108 0.000 0.921 144 V CB 1.855 33.578 31.823 -0.166 0.000 1.009 144 V HN 0.721 nan 8.190 nan 0.000 0.426 145 I N 6.036 126.582 120.570 -0.040 0.000 2.362 145 I HA 0.658 4.829 4.170 0.001 0.000 0.289 145 I C -0.392 175.708 176.117 -0.027 0.000 0.994 145 I CA -0.362 60.925 61.300 -0.021 0.000 1.158 145 I CB 1.296 39.308 38.000 0.021 0.000 1.315 145 I HN 0.544 nan 8.210 nan 0.000 0.451 146 L N 3.430 124.624 121.223 -0.048 0.000 2.828 146 L HA 0.853 5.194 4.340 0.001 0.000 0.264 146 L C -1.166 175.669 176.870 -0.058 0.000 1.106 146 L CA -1.087 53.730 54.840 -0.039 0.000 0.955 146 L CB 1.846 43.879 42.059 -0.043 0.000 1.558 146 L HN 0.476 nan 8.230 nan 0.000 0.386 147 A N 1.574 124.374 122.820 -0.034 0.000 2.310 147 A HA 0.554 4.875 4.320 0.001 0.000 0.300 147 A C 0.021 177.582 177.584 -0.038 0.000 1.269 147 A CA -0.451 51.562 52.037 -0.040 0.000 0.909 147 A CB -0.264 18.736 19.000 -0.001 0.000 1.144 147 A HN 0.597 nan 8.150 nan 0.000 0.540 148 L N 3.484 124.676 121.223 -0.052 0.000 2.559 148 L HA 0.199 4.540 4.340 0.001 0.000 0.274 148 L C 0.428 177.285 176.870 -0.023 0.000 1.205 148 L CA 0.052 54.870 54.840 -0.037 0.000 0.907 148 L CB -0.324 41.711 42.059 -0.040 0.000 1.153 148 L HN 0.636 nan 8.230 nan 0.000 0.490 149 V N 0.741 120.647 119.914 -0.012 0.000 3.119 149 V HA 0.375 4.496 4.120 0.001 0.000 0.311 149 V C 0.807 176.902 176.094 0.002 0.000 1.259 149 V CA -1.013 61.282 62.300 -0.008 0.000 1.067 149 V CB 1.767 33.587 31.823 -0.006 0.000 1.123 149 V HN 0.623 nan 8.190 nan 0.000 0.463 150 K N -0.394 120.004 120.400 -0.003 0.000 2.152 150 K HA -0.149 4.172 4.320 0.001 0.000 0.206 150 K C 1.690 178.305 176.600 0.024 0.000 1.048 150 K CA 2.254 58.542 56.287 0.002 0.000 0.933 150 K CB -0.020 32.472 32.500 -0.012 0.000 0.721 150 K HN 0.868 nan 8.250 nan 0.000 0.447 151 E N -0.364 119.858 120.200 0.037 0.000 2.418 151 E HA -0.083 4.268 4.350 0.001 0.000 0.197 151 E C 1.326 178.017 176.600 0.151 0.000 1.026 151 E CA 0.976 57.423 56.400 0.078 0.000 0.862 151 E CB 0.260 30.004 29.700 0.073 0.000 0.799 151 E HN 0.289 nan 8.360 nan 0.000 0.518 152 S N -0.436 115.335 115.700 0.118 0.000 2.557 152 S HA 0.135 4.606 4.470 0.001 0.000 0.223 152 S C 1.187 175.903 174.600 0.192 0.000 0.969 152 S CA -0.352 57.958 58.200 0.182 0.000 0.927 152 S CB 0.087 63.309 63.200 0.036 0.000 0.806 152 S HN 0.142 nan 8.310 nan 0.000 0.489 153 E N 1.368 121.633 120.200 0.108 0.000 2.358 153 E HA 0.147 4.498 4.350 0.001 0.000 0.195 153 E C 1.700 178.302 176.600 0.003 0.000 1.010 153 E CA 0.620 57.047 56.400 0.044 0.000 0.856 153 E CB -0.103 29.603 29.700 0.009 0.000 0.795 153 E HN 0.727 nan 8.360 nan 0.000 0.504 154 A N 0.445 123.249 122.820 -0.027 0.000 2.252 154 A HA 0.121 4.441 4.320 0.001 0.000 0.207 154 A C 0.190 177.472 177.584 -0.504 0.000 1.194 154 A CA 0.418 52.291 52.037 -0.274 0.000 0.809 154 A CB -0.145 18.616 19.000 -0.399 0.000 0.814 154 A HN 0.034 nan 8.150 nan 0.000 0.482 155 F N -1.522 118.381 119.950 -0.078 0.000 2.740 155 F HA 0.532 5.060 4.527 0.002 0.000 0.357 155 F C 0.131 175.821 175.800 -0.184 0.000 1.141 155 F CA -1.419 56.509 58.000 -0.120 0.000 1.044 155 F CB 0.710 39.638 39.000 -0.119 0.000 1.430 155 F HN -0.220 nan 8.300 nan 0.000 0.518 156 I N 1.559 122.063 120.570 -0.110 0.000 2.337 156 I HA 0.198 4.368 4.170 0.001 0.000 0.291 156 I C -0.438 175.506 176.117 -0.288 0.000 1.046 156 I CA -0.347 60.755 61.300 -0.330 0.000 1.324 156 I CB 0.140 37.649 38.000 -0.818 0.000 1.409 156 I HN 0.572 nan 8.210 nan 0.000 0.494 157 E N 5.456 125.578 120.200 -0.131 0.000 2.151 157 E HA 0.469 4.820 4.350 0.001 0.000 0.275 157 E C -0.976 175.606 176.600 -0.031 0.000 0.936 157 E CA -0.592 55.765 56.400 -0.071 0.000 0.777 157 E CB 2.439 32.119 29.700 -0.034 0.000 1.108 157 E HN 0.286 nan 8.360 nan 0.000 0.401 158 V N 5.098 125.014 119.914 0.003 0.000 2.284 158 V HA 0.235 4.356 4.120 0.001 0.000 0.274 158 V C -2.316 173.796 176.094 0.030 0.000 1.023 158 V CA -2.156 60.173 62.300 0.049 0.000 0.808 158 V CB 0.901 32.796 31.823 0.120 0.000 1.035 158 V HN 0.563 nan 8.190 nan 0.000 0.445 159 P HA 0.150 nan 4.420 nan 0.000 0.262 159 P C 0.555 177.869 177.300 0.022 0.000 1.182 159 P CA 0.458 63.554 63.100 -0.006 0.000 0.761 159 P CB 0.846 32.548 31.700 0.005 0.000 0.795 160 L N 3.245 124.454 121.223 -0.023 0.000 2.347 160 L HA 0.310 4.651 4.340 0.001 0.000 0.196 160 L C 0.504 177.521 176.870 0.245 0.000 1.072 160 L CA 0.583 55.482 54.840 0.099 0.000 0.817 160 L CB -0.141 41.976 42.059 0.096 0.000 1.029 160 L HN 0.398 nan 8.230 nan 0.000 0.478 161 F N -3.454 116.546 119.950 0.083 0.000 2.770 161 F HA 0.484 5.012 4.527 0.002 0.000 0.313 161 F C -1.842 174.011 175.800 0.088 0.000 1.154 161 F CA -1.470 56.597 58.000 0.112 0.000 0.923 161 F CB 0.693 39.800 39.000 0.178 0.000 1.301 161 F HN -0.305 nan 8.300 nan 0.000 0.449 162 D N 1.698 122.256 120.400 0.263 0.000 2.233 162 D HA 0.225 4.866 4.640 0.001 0.000 0.240 162 D C -1.103 175.234 176.300 0.062 0.000 1.074 162 D CA -0.058 53.990 54.000 0.080 0.000 0.838 162 D CB 2.122 42.948 40.800 0.044 0.000 1.124 162 D HN 0.755 nan 8.370 nan 0.000 0.475 163 E N 3.582 123.744 120.200 -0.064 0.000 2.129 163 E HA 0.289 4.639 4.350 0.001 0.000 0.268 163 E C -2.470 173.950 176.600 -0.300 0.000 0.900 163 E CA -2.165 54.046 56.400 -0.315 0.000 0.755 163 E CB 1.784 31.491 29.700 0.012 0.000 1.117 163 E HN 0.113 nan 8.360 nan 0.000 0.410 164 P HA 0.095 nan 4.420 nan 0.000 0.274 164 P C -0.577 176.642 177.300 -0.135 0.000 1.256 164 P CA -0.160 62.810 63.100 -0.215 0.000 0.795 164 P CB 0.932 32.512 31.700 -0.200 0.000 1.038 165 M N 0.471 120.031 119.600 -0.067 0.000 2.465 165 M HA 0.386 4.866 4.480 0.001 0.000 0.316 165 M C -0.548 175.733 176.300 -0.031 0.000 1.121 165 M CA -0.899 54.383 55.300 -0.031 0.000 0.934 165 M CB 1.844 34.440 32.600 -0.007 0.000 1.692 165 M HN 0.137 nan 8.290 nan 0.000 0.444 166 L N 1.879 123.100 121.223 -0.004 0.000 2.313 166 L HA 0.613 4.953 4.340 0.001 0.000 0.268 166 L C -0.798 176.077 176.870 0.009 0.000 1.010 166 L CA -0.617 54.232 54.840 0.015 0.000 0.814 166 L CB 1.404 43.504 42.059 0.067 0.000 1.304 166 L HN 0.506 nan 8.230 nan 0.000 0.441 167 L N 1.509 122.733 121.223 0.002 0.000 2.312 167 L HA 0.728 5.069 4.340 0.001 0.000 0.281 167 L C -0.336 176.505 176.870 -0.047 0.000 1.070 167 L CA -0.017 54.802 54.840 -0.035 0.000 0.805 167 L CB 1.081 43.121 42.059 -0.033 0.000 1.174 167 L HN 0.665 nan 8.230 nan 0.000 0.434 168 A N 7.125 129.876 122.820 -0.115 0.000 2.304 168 A HA 0.759 5.080 4.320 0.001 0.000 0.314 168 A C -0.732 176.684 177.584 -0.280 0.000 1.187 168 A CA -0.520 51.351 52.037 -0.276 0.000 0.810 168 A CB 0.433 19.300 19.000 -0.222 0.000 1.183 168 A HN 0.753 nan 8.150 nan 0.000 0.487 169 I N -0.468 119.891 120.570 -0.352 0.000 2.969 169 I HA 0.749 4.920 4.170 0.001 0.000 0.307 169 I C -0.641 175.292 176.117 -0.306 0.000 1.149 169 I CA -1.365 59.685 61.300 -0.416 0.000 1.008 169 I CB 1.797 39.423 38.000 -0.624 0.000 1.232 169 I HN 0.699 nan 8.210 nan 0.000 0.435 170 Y N 1.168 121.374 120.300 -0.157 0.000 2.379 170 Y HA 0.371 4.921 4.550 0.001 0.000 0.337 170 Y C 1.284 177.157 175.900 -0.044 0.000 1.238 170 Y CA -0.555 57.487 58.100 -0.095 0.000 1.405 170 Y CB 0.054 38.478 38.460 -0.060 0.000 1.310 170 Y HN 0.660 nan 8.280 nan 0.000 0.569 171 E N 0.585 120.851 120.200 0.110 0.000 2.065 171 E HA -0.242 4.109 4.350 0.001 0.000 0.201 171 E C 0.689 177.337 176.600 0.079 0.000 1.016 171 E CA 1.959 58.397 56.400 0.064 0.000 0.818 171 E CB -0.122 29.619 29.700 0.068 0.000 0.749 171 E HN 0.780 nan 8.360 nan 0.000 0.453 172 D N 0.007 120.512 120.400 0.174 0.000 2.332 172 D HA -0.051 4.590 4.640 0.001 0.000 0.244 172 D C 0.350 176.718 176.300 0.113 0.000 1.136 172 D CA 0.407 54.495 54.000 0.147 0.000 0.884 172 D CB -0.332 40.560 40.800 0.154 0.000 0.906 172 D HN 0.199 nan 8.370 nan 0.000 0.520 173 H N 0.894 119.858 119.070 -0.178 0.000 2.562 173 H HA 0.081 4.638 4.556 0.001 0.000 0.352 173 H C -1.578 173.606 175.328 -0.240 0.000 1.125 173 H CA -1.520 54.264 56.048 -0.439 0.000 1.379 173 H CB 1.989 31.161 29.762 -0.984 0.000 1.464 173 H HN -0.242 nan 8.280 nan 0.000 0.563 174 P HA -0.170 nan 4.420 nan 0.000 0.216 174 P C 0.859 178.255 177.300 0.159 0.000 1.150 174 P CA 1.212 64.187 63.100 -0.208 0.000 0.843 174 P CB 0.019 31.501 31.700 -0.364 0.000 0.787 175 W N -0.737 120.693 121.300 0.217 0.000 3.077 175 W HA 0.324 4.984 4.660 0.000 0.000 0.245 175 W C 2.099 178.634 176.519 0.026 0.000 1.316 175 W CA -0.177 57.234 57.345 0.111 0.000 1.537 175 W CB -1.793 27.715 29.460 0.079 0.000 1.131 175 W HN -0.025 nan 8.180 nan 0.000 0.695 176 A N 1.124 124.069 122.820 0.208 0.000 2.042 176 A HA -0.245 4.076 4.320 0.001 0.000 0.222 176 A C 1.790 179.420 177.584 0.077 0.000 1.167 176 A CA 1.803 53.895 52.037 0.092 0.000 0.649 176 A CB -0.555 18.475 19.000 0.049 0.000 0.809 176 A HN 0.239 nan 8.150 nan 0.000 0.457 177 N N -0.602 118.150 118.700 0.087 0.000 2.280 177 N HA 0.051 4.792 4.740 0.001 0.000 0.192 177 N C 0.163 175.699 175.510 0.043 0.000 1.109 177 N CA 0.062 53.145 53.050 0.055 0.000 0.855 177 N CB 0.240 38.755 38.487 0.047 0.000 0.974 177 N HN 0.492 nan 8.380 nan 0.000 0.482 178 R N 0.682 121.213 120.500 0.052 0.000 2.577 178 R HA 0.186 4.527 4.340 0.001 0.000 0.269 178 R C 0.707 177.003 176.300 -0.007 0.000 1.084 178 R CA -0.134 55.968 56.100 0.004 0.000 1.163 178 R CB 1.009 31.285 30.300 -0.040 0.000 1.100 178 R HN 0.165 nan 8.270 nan 0.000 0.547 179 E N -0.223 119.960 120.200 -0.028 0.000 2.431 179 E HA 0.174 4.525 4.350 0.001 0.000 0.200 179 E C -0.342 176.235 176.600 -0.038 0.000 0.995 179 E CA 0.001 56.388 56.400 -0.022 0.000 0.915 179 E CB 0.990 30.678 29.700 -0.020 0.000 0.930 179 E HN 0.589 nan 8.360 nan 0.000 0.496 180 A N 0.265 123.042 122.820 -0.071 0.000 2.608 180 A HA 0.564 4.885 4.320 0.001 0.000 0.292 180 A C -1.536 175.946 177.584 -0.169 0.000 1.066 180 A CA -0.556 51.425 52.037 -0.094 0.000 0.676 180 A CB 1.746 20.699 19.000 -0.078 0.000 1.277 180 A HN -0.049 nan 8.150 nan 0.000 0.413 181 V N 2.675 122.465 119.914 -0.206 0.000 2.569 181 V HA 0.522 4.642 4.120 0.001 0.000 0.301 181 V C -2.490 173.441 176.094 -0.272 0.000 1.044 181 V CA -1.371 60.719 62.300 -0.351 0.000 0.874 181 V CB 2.096 33.616 31.823 -0.505 0.000 1.002 181 V HN 0.815 nan 8.190 nan 0.000 0.424 182 P HA 0.168 nan 4.420 nan 0.000 0.271 182 P C 0.914 178.120 177.300 -0.158 0.000 1.216 182 P CA -0.246 62.752 63.100 -0.170 0.000 0.776 182 P CB 0.901 32.514 31.700 -0.145 0.000 0.881 183 M N 2.626 122.169 119.600 -0.095 0.000 2.144 183 M HA -0.183 4.298 4.480 0.001 0.000 0.260 183 M C 2.068 178.344 176.300 -0.040 0.000 1.067 183 M CA 2.103 57.369 55.300 -0.057 0.000 1.095 183 M CB -1.905 30.681 32.600 -0.023 0.000 1.365 183 M HN 0.470 nan 8.290 nan 0.000 0.406 184 A N 0.067 122.859 122.820 -0.048 0.000 2.024 184 A HA -0.191 4.130 4.320 0.001 0.000 0.220 184 A C 1.696 179.268 177.584 -0.020 0.000 1.164 184 A CA 1.980 53.997 52.037 -0.033 0.000 0.643 184 A CB -0.761 18.216 19.000 -0.038 0.000 0.806 184 A HN 0.408 nan 8.150 nan 0.000 0.451 185 D N -0.096 120.269 120.400 -0.059 0.000 2.264 185 D HA -0.052 4.589 4.640 0.001 0.000 0.208 185 D C 1.600 178.011 176.300 0.186 0.000 0.966 185 D CA 0.533 54.523 54.000 -0.017 0.000 0.864 185 D CB -0.249 40.370 40.800 -0.301 0.000 0.933 185 D HN 0.489 nan 8.370 nan 0.000 0.499 186 L N 0.221 121.535 121.223 0.151 0.000 2.549 186 L HA 0.003 4.344 4.340 0.001 0.000 0.230 186 L C 1.052 178.014 176.870 0.155 0.000 1.162 186 L CA -0.162 54.808 54.840 0.217 0.000 0.834 186 L CB -0.750 41.385 42.059 0.126 0.000 0.947 186 L HN -0.044 nan 8.230 nan 0.000 0.452 187 A N 0.334 123.219 122.820 0.109 0.000 2.477 187 A HA 0.396 4.717 4.320 0.001 0.000 0.246 187 A C 1.457 179.093 177.584 0.087 0.000 1.078 187 A CA 0.514 52.590 52.037 0.065 0.000 0.770 187 A CB -0.067 18.953 19.000 0.033 0.000 1.011 187 A HN 0.532 nan 8.150 nan 0.000 0.494 188 G N 0.940 109.777 108.800 0.061 0.000 2.179 188 G HA2 -0.187 3.774 3.960 0.001 0.000 0.257 188 G HA3 -0.187 3.774 3.960 0.001 0.000 0.257 188 G C -0.024 174.912 174.900 0.059 0.000 1.010 188 G CA 0.886 46.019 45.100 0.056 0.000 0.736 188 G HN 1.111 nan 8.290 nan 0.000 0.513 189 E N -0.367 119.876 120.200 0.071 0.000 2.244 189 E HA 0.628 4.978 4.350 0.001 0.000 0.266 189 E C 0.042 176.676 176.600 0.057 0.000 0.914 189 E CA -1.069 55.358 56.400 0.045 0.000 0.794 189 E CB 0.794 30.526 29.700 0.054 0.000 1.210 189 E HN 0.165 nan 8.360 nan 0.000 0.414 190 K N 3.636 124.066 120.400 0.050 0.000 2.273 190 K HA 0.245 4.566 4.320 0.001 0.000 0.287 190 K C -1.050 175.603 176.600 0.088 0.000 1.089 190 K CA -0.498 55.835 56.287 0.078 0.000 0.909 190 K CB 0.130 32.678 32.500 0.079 0.000 1.123 190 K HN 0.338 nan 8.250 nan 0.000 0.473 191 L N 5.705 127.000 121.223 0.120 0.000 2.275 191 L HA 0.351 4.692 4.340 0.001 0.000 0.288 191 L C -0.323 176.666 176.870 0.199 0.000 1.046 191 L CA -0.240 54.691 54.840 0.150 0.000 0.805 191 L CB 1.294 43.480 42.059 0.212 0.000 1.193 191 L HN 0.521 nan 8.230 nan 0.000 0.426 192 L N 5.225 126.562 121.223 0.190 0.000 2.334 192 L HA 0.630 4.971 4.340 0.001 0.000 0.277 192 L C -0.127 176.957 176.870 0.357 0.000 1.075 192 L CA -0.507 54.470 54.840 0.229 0.000 0.804 192 L CB 1.241 43.371 42.059 0.120 0.000 1.174 192 L HN 0.651 nan 8.230 nan 0.000 0.438 193 M N 2.341 122.160 119.600 0.366 0.000 2.683 193 M HA 0.625 5.105 4.480 0.001 0.000 0.274 193 M C -1.536 175.002 176.300 0.396 0.000 1.272 193 M CA -0.561 55.021 55.300 0.470 0.000 0.833 193 M CB 1.764 34.510 32.600 0.243 0.000 1.708 193 M HN 0.196 nan 8.290 nan 0.000 0.463 194 L N 1.310 122.835 121.223 0.503 0.000 2.334 194 L HA 0.513 4.854 4.340 0.001 0.000 0.273 194 L C 1.157 178.127 176.870 0.167 0.000 1.013 194 L CA -0.653 54.349 54.840 0.269 0.000 0.816 194 L CB 1.997 44.175 42.059 0.198 0.000 1.278 194 L HN 1.034 nan 8.230 nan 0.000 0.431 195 E N 0.026 120.289 120.200 0.105 0.000 2.338 195 E HA -0.118 4.233 4.350 0.001 0.000 0.197 195 E C -0.315 176.315 176.600 0.051 0.000 1.007 195 E CA 0.655 57.085 56.400 0.051 0.000 0.849 195 E CB 0.243 29.963 29.700 0.032 0.000 0.774 195 E HN 0.637 nan 8.360 nan 0.000 0.506 196 D N -1.764 118.691 120.400 0.091 0.000 2.732 196 D HA 0.357 4.998 4.640 0.001 0.000 0.229 196 D C 0.263 176.634 176.300 0.117 0.000 1.152 196 D CA 0.127 54.183 54.000 0.094 0.000 0.854 196 D CB 1.612 42.481 40.800 0.114 0.000 1.590 196 D HN 0.038 nan 8.370 nan 0.000 0.468 197 G N 1.693 110.555 108.800 0.102 0.000 2.212 197 G HA2 -0.359 3.601 3.960 0.001 0.000 0.267 197 G HA3 -0.359 3.601 3.960 0.001 0.000 0.267 197 G C 0.577 175.595 174.900 0.195 0.000 1.002 197 G CA 1.274 46.444 45.100 0.117 0.000 0.729 197 G HN 0.736 nan 8.290 nan 0.000 0.517 198 H N -1.600 117.513 119.070 0.070 0.000 2.179 198 H HA 0.164 4.721 4.556 0.001 0.000 0.246 198 H C 1.613 177.004 175.328 0.105 0.000 0.904 198 H CA 0.153 56.280 56.048 0.131 0.000 1.113 198 H CB 0.385 30.243 29.762 0.160 0.000 1.396 198 H HN 0.419 nan 8.280 nan 0.000 0.484 199 c N 2.330 120.842 118.600 -0.146 0.000 2.608 199 c HA -0.079 4.492 4.570 0.001 0.000 0.407 199 c C 2.176 176.163 174.090 -0.171 0.000 1.322 199 c CA 0.176 56.220 56.329 -0.475 0.000 1.778 199 c CB -0.132 42.129 42.510 -0.416 0.000 2.654 199 c HN 0.514 nan 8.230 nan 0.000 0.622 200 L N 1.179 122.319 121.223 -0.139 0.000 2.307 200 L HA 0.072 4.413 4.340 0.001 0.000 0.211 200 L C 1.283 178.128 176.870 -0.041 0.000 1.099 200 L CA 0.943 55.798 54.840 0.025 0.000 0.816 200 L CB -0.362 41.792 42.059 0.157 0.000 0.952 200 L HN 0.611 nan 8.230 nan 0.000 0.455 201 R N 1.160 121.586 120.500 -0.123 0.000 2.598 201 R HA 0.205 4.546 4.340 0.001 0.000 0.279 201 R C -0.722 175.463 176.300 -0.193 0.000 0.984 201 R CA -0.768 55.230 56.100 -0.170 0.000 0.999 201 R CB 0.392 30.505 30.300 -0.312 0.000 1.114 201 R HN 0.088 nan 8.270 nan 0.000 0.493 202 D N 1.313 121.613 120.400 -0.167 0.000 2.414 202 D HA -0.060 4.581 4.640 0.001 0.000 0.242 202 D C -0.328 175.851 176.300 -0.202 0.000 1.129 202 D CA -0.075 53.840 54.000 -0.143 0.000 0.885 202 D CB 1.007 41.742 40.800 -0.108 0.000 1.198 202 D HN 0.372 nan 8.370 nan 0.000 0.437 203 Q N 1.127 120.825 119.800 -0.170 0.000 2.265 203 Q HA 0.153 4.494 4.340 0.001 0.000 0.217 203 Q C 0.893 176.796 176.000 -0.160 0.000 0.916 203 Q CA -0.223 55.468 55.803 -0.188 0.000 0.948 203 Q CB 0.372 29.024 28.738 -0.143 0.000 1.020 203 Q HN 0.634 nan 8.270 nan 0.000 0.462 204 A N -0.098 122.626 122.820 -0.159 0.000 2.267 204 A HA 0.102 4.423 4.320 0.001 0.000 0.213 204 A C 1.657 179.155 177.584 -0.143 0.000 1.192 204 A CA 0.106 52.071 52.037 -0.119 0.000 0.851 204 A CB 0.107 19.052 19.000 -0.091 0.000 0.881 204 A HN 0.322 nan 8.150 nan 0.000 0.494 205 M N -1.284 118.166 119.600 -0.249 0.000 2.556 205 M HA 0.149 4.630 4.480 0.001 0.000 0.245 205 M C 1.543 177.672 176.300 -0.285 0.000 1.128 205 M CA 0.936 56.039 55.300 -0.328 0.000 1.069 205 M CB 0.282 32.501 32.600 -0.636 0.000 1.469 205 M HN 0.605 nan 8.290 nan 0.000 0.494 206 G N 1.419 110.096 108.800 -0.204 0.000 2.217 206 G HA2 -0.277 3.684 3.960 0.001 0.000 0.246 206 G HA3 -0.277 3.684 3.960 0.001 0.000 0.246 206 G C 0.019 174.964 174.900 0.075 0.000 0.990 206 G CA 0.278 45.365 45.100 -0.020 0.000 0.627 206 G HN 0.539 nan 8.290 nan 0.000 0.522 207 F N -2.644 117.280 119.950 -0.044 0.000 2.675 207 F HA 0.801 5.329 4.527 0.001 0.000 0.324 207 F C 0.927 176.657 175.800 -0.118 0.000 1.106 207 F CA -0.742 57.224 58.000 -0.057 0.000 0.970 207 F CB 0.816 39.802 39.000 -0.023 0.000 1.385 207 F HN 0.217 nan 8.300 nan 0.000 0.489 208 c N -0.351 118.270 118.600 0.035 0.000 2.480 208 c HA 0.399 4.970 4.570 0.001 0.000 0.304 208 c C 1.625 175.489 174.090 -0.377 0.000 1.399 208 c CA 0.302 56.434 56.329 -0.329 0.000 1.900 208 c CB -0.827 41.353 42.510 -0.550 0.000 2.194 208 c HN 0.832 nan 8.230 nan 0.000 0.550 209 F N -0.061 119.990 119.950 0.169 0.000 2.537 209 F HA 0.351 4.879 4.527 0.002 0.000 0.275 209 F C 0.468 176.364 175.800 0.161 0.000 0.947 209 F CA 0.069 58.140 58.000 0.119 0.000 1.238 209 F CB 0.173 39.188 39.000 0.025 0.000 1.071 209 F HN 0.051 nan 8.300 nan 0.000 0.749 210 E N 0.052 120.423 120.200 0.284 0.000 2.278 210 E HA 0.550 4.901 4.350 0.001 0.000 0.272 210 E C 0.260 176.702 176.600 -0.263 0.000 0.890 210 E CA -0.127 56.273 56.400 0.001 0.000 0.770 210 E CB 1.816 31.542 29.700 0.044 0.000 1.212 210 E HN 0.155 nan 8.360 nan 0.000 0.415 211 A N 3.249 125.565 122.820 -0.839 0.000 1.917 211 A HA -0.075 4.246 4.320 0.001 0.000 0.219 211 A C 1.653 179.052 177.584 -0.308 0.000 1.182 211 A CA 1.889 53.381 52.037 -0.909 0.000 0.633 211 A CB -0.761 17.623 19.000 -1.026 0.000 0.819 211 A HN 0.657 nan 8.150 nan 0.000 0.448 212 G N -1.364 107.316 108.800 -0.199 0.000 3.233 212 G HA2 0.453 4.414 3.960 0.001 0.000 0.227 212 G HA3 0.453 4.414 3.960 0.001 0.000 0.227 212 G C 0.410 175.300 174.900 -0.018 0.000 1.175 212 G CA 0.603 45.655 45.100 -0.081 0.000 0.781 212 G HN 0.780 nan 8.290 nan 0.000 0.542 213 A N 0.074 122.894 122.820 -0.001 0.000 2.293 213 A HA 0.528 4.848 4.320 0.001 0.000 0.302 213 A C -0.555 177.069 177.584 0.068 0.000 1.119 213 A CA -0.519 51.551 52.037 0.056 0.000 0.823 213 A CB 0.868 19.927 19.000 0.098 0.000 1.097 213 A HN 0.073 nan 8.150 nan 0.000 0.491 214 D N 1.425 121.873 120.400 0.079 0.000 2.494 214 D HA 0.199 4.840 4.640 0.001 0.000 0.217 214 D C -0.519 175.850 176.300 0.115 0.000 1.153 214 D CA 0.063 54.114 54.000 0.085 0.000 0.954 214 D CB -0.055 40.790 40.800 0.075 0.000 1.034 214 D HN 0.464 nan 8.370 nan 0.000 0.518 215 E N 2.594 122.868 120.200 0.124 0.000 2.052 215 E HA 0.114 4.465 4.350 0.001 0.000 0.283 215 E C -0.417 176.273 176.600 0.150 0.000 1.071 215 E CA -0.506 55.984 56.400 0.150 0.000 0.851 215 E CB 0.781 30.565 29.700 0.141 0.000 1.066 215 E HN 0.439 nan 8.360 nan 0.000 0.396 216 D N 1.780 122.295 120.400 0.192 0.000 2.443 216 D HA -0.032 4.609 4.640 0.001 0.000 0.239 216 D C 0.938 177.365 176.300 0.213 0.000 1.136 216 D CA 0.378 54.526 54.000 0.246 0.000 0.879 216 D CB 0.859 41.857 40.800 0.329 0.000 1.195 216 D HN 0.420 nan 8.370 nan 0.000 0.443 217 T N -0.755 113.882 114.554 0.139 0.000 3.003 217 T HA 0.073 4.424 4.350 0.001 0.000 0.261 217 T C 1.221 175.884 174.700 -0.061 0.000 1.003 217 T CA -0.034 62.073 62.100 0.012 0.000 0.917 217 T CB -0.311 68.496 68.868 -0.102 0.000 1.084 217 T HN 0.398 nan 8.240 nan 0.000 0.522 218 H N 0.543 119.614 119.070 0.002 0.000 2.456 218 H HA 0.212 4.769 4.556 0.001 0.000 0.296 218 H C 0.465 175.564 175.328 -0.380 0.000 1.079 218 H CA 1.246 57.161 56.048 -0.221 0.000 1.322 218 H CB -0.299 29.247 29.762 -0.361 0.000 1.388 218 H HN 0.466 nan 8.280 nan 0.000 0.538 219 F N -0.856 119.190 119.950 0.159 0.000 2.668 219 F HA 0.287 4.815 4.527 0.002 0.000 0.301 219 F C 1.971 177.830 175.800 0.098 0.000 1.106 219 F CA -0.313 57.756 58.000 0.116 0.000 1.289 219 F CB 0.282 39.350 39.000 0.114 0.000 1.006 219 F HN -0.068 nan 8.300 nan 0.000 0.535 220 R N 1.264 121.882 120.500 0.197 0.000 2.096 220 R HA -0.070 4.271 4.340 0.001 0.000 0.235 220 R C 1.664 178.034 176.300 0.117 0.000 1.127 220 R CA 1.390 57.577 56.100 0.146 0.000 0.968 220 R CB -0.107 30.239 30.300 0.077 0.000 0.861 220 R HN 0.235 nan 8.270 nan 0.000 0.440 221 A N 0.204 123.078 122.820 0.089 0.000 2.532 221 A HA 0.125 4.446 4.320 0.001 0.000 0.273 221 A C 0.817 178.458 177.584 0.094 0.000 1.342 221 A CA 0.206 52.289 52.037 0.076 0.000 0.929 221 A CB -0.194 18.832 19.000 0.043 0.000 1.051 221 A HN 0.576 nan 8.150 nan 0.000 0.521 222 T N -2.511 112.122 114.554 0.132 0.000 2.507 222 T HA 0.592 4.943 4.350 0.001 0.000 0.180 222 T C 0.633 175.399 174.700 0.111 0.000 0.681 222 T CA 0.603 62.784 62.100 0.135 0.000 1.959 222 T CB -0.066 68.924 68.868 0.203 0.000 2.896 222 T HN 0.962 nan 8.240 nan 0.000 0.391 223 S N -0.930 114.835 115.700 0.108 0.000 2.636 223 S HA 0.514 4.985 4.470 0.001 0.000 0.268 223 S C 0.344 174.977 174.600 0.055 0.000 1.159 223 S CA -0.663 57.584 58.200 0.079 0.000 0.815 223 S CB 1.199 64.446 63.200 0.080 0.000 1.130 223 S HN 0.375 nan 8.310 nan 0.000 0.471 224 L N 1.310 122.560 121.223 0.045 0.000 2.017 224 L HA 0.049 4.390 4.340 0.001 0.000 0.208 224 L C 2.475 179.375 176.870 0.050 0.000 1.073 224 L CA 2.042 56.890 54.840 0.013 0.000 0.745 224 L CB -0.903 41.195 42.059 0.064 0.000 0.894 224 L HN 0.811 nan 8.230 nan 0.000 0.432 225 E N -1.031 119.228 120.200 0.099 0.000 2.150 225 E HA -0.148 4.203 4.350 0.001 0.000 0.193 225 E C 2.101 178.734 176.600 0.055 0.000 0.985 225 E CA 1.503 57.959 56.400 0.093 0.000 0.814 225 E CB -0.455 29.310 29.700 0.109 0.000 0.752 225 E HN 0.509 nan 8.360 nan 0.000 0.466 226 T N 1.561 116.147 114.554 0.053 0.000 2.777 226 T HA -0.109 4.241 4.350 0.001 0.000 0.266 226 T C 1.891 176.572 174.700 -0.032 0.000 1.040 226 T CA 0.623 62.745 62.100 0.038 0.000 1.141 226 T CB -0.135 68.790 68.868 0.094 0.000 0.868 226 T HN -0.006 nan 8.240 nan 0.000 0.444 227 L N 1.096 122.305 121.223 -0.024 0.000 1.994 227 L HA 0.011 4.352 4.340 0.001 0.000 0.208 227 L C 2.598 179.432 176.870 -0.059 0.000 1.071 227 L CA 1.614 56.416 54.840 -0.064 0.000 0.745 227 L CB -0.796 41.258 42.059 -0.008 0.000 0.892 227 L HN 0.141 nan 8.230 nan 0.000 0.431 228 R N -0.351 120.143 120.500 -0.010 0.000 2.096 228 R HA -0.201 4.139 4.340 0.001 0.000 0.240 228 R C 1.942 178.236 176.300 -0.009 0.000 1.139 228 R CA 1.835 57.943 56.100 0.013 0.000 0.952 228 R CB -0.164 30.177 30.300 0.069 0.000 0.854 228 R HN 0.442 nan 8.270 nan 0.000 0.436 229 N N -0.173 118.518 118.700 -0.014 0.000 2.331 229 N HA -0.105 4.636 4.740 0.001 0.000 0.180 229 N C 1.540 177.007 175.510 -0.071 0.000 1.019 229 N CA 1.024 54.061 53.050 -0.023 0.000 0.881 229 N CB -0.085 38.400 38.487 -0.003 0.000 0.972 229 N HN 0.220 nan 8.380 nan 0.000 0.435 230 M N 0.060 119.576 119.600 -0.140 0.000 2.349 230 M HA 0.050 4.531 4.480 0.001 0.000 0.266 230 M C 1.961 178.161 176.300 -0.167 0.000 1.076 230 M CA 0.415 55.579 55.300 -0.228 0.000 1.126 230 M CB -0.791 31.500 32.600 -0.516 0.000 1.392 230 M HN -0.120 nan 8.290 nan 0.000 0.440 231 V N 0.631 120.481 119.914 -0.106 0.000 2.343 231 V HA -0.221 3.900 4.120 0.001 0.000 0.247 231 V C 2.668 178.765 176.094 0.004 0.000 1.051 231 V CA 1.823 64.109 62.300 -0.023 0.000 1.036 231 V CB -1.285 30.522 31.823 -0.027 0.000 0.654 231 V HN 0.470 nan 8.190 nan 0.000 0.451 232 A N -0.060 122.745 122.820 -0.025 0.000 1.972 232 A HA -0.075 4.246 4.320 0.001 0.000 0.219 232 A C 2.265 179.813 177.584 -0.059 0.000 1.169 232 A CA 1.837 53.866 52.037 -0.013 0.000 0.635 232 A CB -0.607 18.389 19.000 -0.008 0.000 0.810 232 A HN 0.597 nan 8.150 nan 0.000 0.446 233 A N -1.792 120.971 122.820 -0.095 0.000 2.206 233 A HA 0.387 4.708 4.320 0.001 0.000 0.211 233 A C 1.802 179.253 177.584 -0.222 0.000 1.158 233 A CA 1.256 53.219 52.037 -0.123 0.000 0.761 233 A CB -0.960 17.980 19.000 -0.099 0.000 0.801 233 A HN 1.911 nan 8.150 nan 0.000 0.473 234 G N -1.364 107.234 108.800 -0.337 0.000 2.136 234 G HA2 -0.249 3.711 3.960 0.001 0.000 0.242 234 G HA3 -0.249 3.711 3.960 0.001 0.000 0.242 234 G C 0.872 175.482 174.900 -0.483 0.000 0.989 234 G CA 0.665 45.318 45.100 -0.745 0.000 0.682 234 G HN 0.501 nan 8.290 nan 0.000 0.522 235 S N -0.425 115.129 115.700 -0.244 0.000 2.489 235 S HA 0.457 4.927 4.470 0.001 0.000 0.228 235 S C 1.451 176.023 174.600 -0.047 0.000 0.995 235 S CA 1.564 59.682 58.200 -0.136 0.000 0.934 235 S CB 0.208 63.317 63.200 -0.152 0.000 0.771 235 S HN 2.044 nan 8.310 nan 0.000 0.522 236 G N 0.522 109.336 108.800 0.024 0.000 2.344 236 G HA2 0.365 4.326 3.960 0.001 0.000 0.282 236 G HA3 0.365 4.326 3.960 0.001 0.000 0.282 236 G C -1.635 173.356 174.900 0.151 0.000 1.281 236 G CA -0.438 44.740 45.100 0.131 0.000 0.877 236 G HN 0.385 nan 8.290 nan 0.000 0.494 237 I N -3.147 117.447 120.570 0.040 0.000 3.239 237 I HA 0.967 5.138 4.170 0.001 0.000 0.314 237 I C -0.449 175.650 176.117 -0.030 0.000 1.126 237 I CA -0.780 60.486 61.300 -0.056 0.000 0.973 237 I CB 2.182 40.046 38.000 -0.226 0.000 1.252 237 I HN 0.986 nan 8.210 nan 0.000 0.463 238 T N 1.557 116.074 114.554 -0.062 0.000 2.661 238 T HA 0.562 4.913 4.350 0.001 0.000 0.305 238 T C -1.940 172.684 174.700 -0.126 0.000 1.441 238 T CA -0.609 61.460 62.100 -0.052 0.000 0.999 238 T CB 1.491 70.421 68.868 0.104 0.000 1.650 238 T HN 0.609 nan 8.240 nan 0.000 0.489 239 L N 2.032 123.129 121.223 -0.209 0.000 2.329 239 L HA 0.725 5.066 4.340 0.001 0.000 0.279 239 L C -0.845 176.086 176.870 0.101 0.000 1.014 239 L CA -0.770 53.959 54.840 -0.185 0.000 0.814 239 L CB 1.613 43.362 42.059 -0.516 0.000 1.257 239 L HN 0.442 nan 8.230 nan 0.000 0.424 240 L N 3.549 124.816 121.223 0.075 0.000 2.370 240 L HA 0.587 4.928 4.340 0.001 0.000 0.266 240 L C -2.424 174.472 176.870 0.043 0.000 1.002 240 L CA -2.043 52.846 54.840 0.081 0.000 0.818 240 L CB 2.438 44.536 42.059 0.064 0.000 1.325 240 L HN 0.285 nan 8.230 nan 0.000 0.418 241 P HA 0.064 nan 4.420 nan 0.000 0.269 241 P C 0.151 177.446 177.300 -0.009 0.000 1.209 241 P CA -0.084 63.027 63.100 0.018 0.000 0.776 241 P CB 0.980 32.708 31.700 0.046 0.000 0.876 242 A N 3.412 126.239 122.820 0.011 0.000 1.917 242 A HA -0.205 4.116 4.320 0.001 0.000 0.219 242 A C 1.952 179.621 177.584 0.142 0.000 1.182 242 A CA 1.734 53.817 52.037 0.077 0.000 0.633 242 A CB -1.648 17.415 19.000 0.105 0.000 0.819 242 A HN 0.579 nan 8.150 nan 0.000 0.448 243 L N -1.174 120.177 121.223 0.214 0.000 2.261 243 L HA -0.173 4.168 4.340 0.001 0.000 0.216 243 L C 2.592 179.480 176.870 0.029 0.000 1.114 243 L CA 0.816 55.779 54.840 0.205 0.000 0.777 243 L CB -0.308 41.920 42.059 0.282 0.000 0.910 243 L HN 0.461 nan 8.230 nan 0.000 0.440 244 A N -0.980 121.692 122.820 -0.247 0.000 2.275 244 A HA 0.243 4.564 4.320 0.001 0.000 0.212 244 A C 0.658 178.058 177.584 -0.306 0.000 1.201 244 A CA -0.069 51.611 52.037 -0.595 0.000 0.843 244 A CB 0.015 18.433 19.000 -0.969 0.000 0.873 244 A HN 0.081 nan 8.150 nan 0.000 0.492 245 V N 3.192 122.972 119.914 -0.223 0.000 2.439 245 V HA 0.259 4.380 4.120 0.001 0.000 0.282 245 V C -1.810 174.086 176.094 -0.330 0.000 1.039 245 V CA -1.672 60.391 62.300 -0.394 0.000 0.913 245 V CB 1.285 32.916 31.823 -0.320 0.000 0.983 245 V HN 0.392 nan 8.190 nan 0.000 0.460 246 P HA 0.204 nan 4.420 nan 0.000 0.271 246 P C -2.313 174.886 177.300 -0.168 0.000 1.233 246 P CA -1.284 61.681 63.100 -0.226 0.000 0.789 246 P CB 0.270 31.852 31.700 -0.197 0.000 0.951 247 P HA -0.088 nan 4.420 nan 0.000 0.218 247 P C 0.020 177.295 177.300 -0.042 0.000 1.148 247 P CA 1.476 64.547 63.100 -0.048 0.000 0.822 247 P CB 0.082 31.769 31.700 -0.022 0.000 0.784 248 E N -1.399 118.780 120.200 -0.034 0.000 2.318 248 E HA 0.208 4.559 4.350 0.001 0.000 0.265 248 E C 1.263 177.883 176.600 0.033 0.000 1.069 248 E CA -0.423 55.980 56.400 0.006 0.000 0.893 248 E CB 0.509 30.228 29.700 0.032 0.000 1.076 248 E HN -0.071 nan 8.360 nan 0.000 0.414 249 R N 1.260 121.803 120.500 0.072 0.000 2.115 249 R HA 0.002 4.342 4.340 0.001 0.000 0.226 249 R C 0.004 176.435 176.300 0.219 0.000 1.100 249 R CA 1.108 57.285 56.100 0.129 0.000 0.980 249 R CB 0.295 30.645 30.300 0.082 0.000 0.875 249 R HN 0.304 nan 8.270 nan 0.000 0.445 250 K N 0.308 120.805 120.400 0.161 0.000 2.397 250 K HA 0.297 4.618 4.320 0.001 0.000 0.253 250 K C -1.634 175.058 176.600 0.153 0.000 0.932 250 K CA -0.822 55.558 56.287 0.156 0.000 0.795 250 K CB 1.598 34.148 32.500 0.084 0.000 1.159 250 K HN -0.020 nan 8.250 nan 0.000 0.424 251 R N 2.963 123.578 120.500 0.193 0.000 2.561 251 R HA 0.144 4.485 4.340 0.001 0.000 0.266 251 R C -1.254 175.126 176.300 0.133 0.000 1.091 251 R CA -0.256 55.937 56.100 0.154 0.000 0.927 251 R CB 0.984 31.383 30.300 0.166 0.000 1.240 251 R HN 0.762 nan 8.270 nan 0.000 0.449 252 D N 3.207 123.659 120.400 0.085 0.000 2.737 252 D HA -0.194 4.447 4.640 0.001 0.000 0.233 252 D C 0.600 176.929 176.300 0.049 0.000 1.155 252 D CA 2.225 56.263 54.000 0.064 0.000 0.667 252 D CB -1.010 39.831 40.800 0.069 0.000 1.060 252 D HN 1.076 nan 8.370 nan 0.000 0.427 253 G N -2.284 106.542 108.800 0.045 0.000 2.143 253 G HA2 -0.238 3.723 3.960 0.001 0.000 0.249 253 G HA3 -0.238 3.723 3.960 0.001 0.000 0.249 253 G C 0.212 175.121 174.900 0.015 0.000 0.981 253 G CA 0.248 45.369 45.100 0.035 0.000 0.665 253 G HN 0.631 nan 8.290 nan 0.000 0.528 254 V N 0.072 119.974 119.914 -0.020 0.000 2.604 254 V HA 0.716 4.837 4.120 0.001 0.000 0.305 254 V C 0.213 176.167 176.094 -0.235 0.000 1.043 254 V CA -0.936 61.256 62.300 -0.180 0.000 0.888 254 V CB 2.150 33.791 31.823 -0.303 0.000 0.995 254 V HN 0.240 nan 8.190 nan 0.000 0.429 255 V N 4.593 124.320 119.914 -0.312 0.000 2.459 255 V HA 0.521 4.642 4.120 0.001 0.000 0.295 255 V C -1.229 174.667 176.094 -0.331 0.000 1.029 255 V CA -0.661 61.534 62.300 -0.176 0.000 0.874 255 V CB 1.692 33.467 31.823 -0.080 0.000 0.985 255 V HN 0.764 nan 8.190 nan 0.000 0.438 256 Y N 5.740 126.034 120.300 -0.009 0.000 2.341 256 Y HA 0.777 5.327 4.550 0.001 0.000 0.338 256 Y C -0.206 175.686 175.900 -0.014 0.000 0.965 256 Y CA -1.065 57.026 58.100 -0.015 0.000 1.108 256 Y CB 1.579 40.032 38.460 -0.012 0.000 1.180 256 Y HN 0.550 nan 8.280 nan 0.000 0.458 257 L N 1.655 122.936 121.223 0.097 0.000 2.393 257 L HA 0.855 5.196 4.340 0.001 0.000 0.260 257 L C -3.157 173.725 176.870 0.021 0.000 1.002 257 L CA -2.946 51.924 54.840 0.049 0.000 0.818 257 L CB 1.128 43.198 42.059 0.018 0.000 1.369 257 L HN 0.175 nan 8.230 nan 0.000 0.412 258 P HA 0.383 nan 4.420 nan 0.000 0.269 258 P C -1.053 176.219 177.300 -0.047 0.000 1.209 258 P CA 0.045 63.134 63.100 -0.017 0.000 0.776 258 P CB 0.725 32.414 31.700 -0.019 0.000 0.876 259 A N 3.318 126.106 122.820 -0.052 0.000 2.331 259 A HA 0.773 5.094 4.320 0.001 0.000 0.320 259 A C -0.111 177.434 177.584 -0.064 0.000 1.138 259 A CA -0.645 51.347 52.037 -0.075 0.000 0.790 259 A CB 0.290 19.246 19.000 -0.073 0.000 1.206 259 A HN 0.587 nan 8.150 nan 0.000 0.470 260 I N -1.901 118.623 120.570 -0.076 0.000 3.322 260 I HA 0.634 4.805 4.170 0.001 0.000 0.313 260 I C -0.419 175.665 176.117 -0.056 0.000 1.129 260 I CA -1.488 59.776 61.300 -0.059 0.000 0.963 260 I CB 1.572 39.536 38.000 -0.060 0.000 1.273 260 I HN 0.690 nan 8.210 nan 0.000 0.473 261 K N 0.739 121.114 120.400 -0.042 0.000 3.689 261 K HA -0.128 4.193 4.320 0.001 0.000 0.276 261 K C -2.438 174.146 176.600 -0.026 0.000 0.932 261 K CA 0.075 56.342 56.287 -0.034 0.000 0.758 261 K CB -1.697 30.777 32.500 -0.043 0.000 1.500 261 K HN 0.589 nan 8.250 nan 0.000 0.448 262 P HA 0.162 nan 4.420 nan 0.000 0.292 262 P C -0.839 176.451 177.300 -0.017 0.000 1.308 262 P CA -0.735 62.357 63.100 -0.013 0.000 0.933 262 P CB 1.144 32.843 31.700 -0.002 0.000 1.217 263 E N 2.301 122.489 120.200 -0.020 0.000 2.415 263 E HA 0.090 4.441 4.350 0.001 0.000 0.260 263 E C -1.871 174.718 176.600 -0.018 0.000 1.016 263 E CA -1.431 54.954 56.400 -0.025 0.000 0.924 263 E CB -0.128 29.557 29.700 -0.026 0.000 0.961 263 E HN 0.208 nan 8.360 nan 0.000 0.459 264 P HA 0.125 nan 4.420 nan 0.000 0.271 264 P C -1.051 176.241 177.300 -0.014 0.000 1.216 264 P CA 0.215 63.315 63.100 -0.000 0.000 0.771 264 P CB 0.707 32.407 31.700 -0.000 0.000 0.864 265 R N 2.069 122.566 120.500 -0.005 0.000 2.740 265 R HA 0.601 4.942 4.340 0.001 0.000 0.273 265 R C -0.269 176.025 176.300 -0.011 0.000 0.998 265 R CA -1.023 55.060 56.100 -0.028 0.000 0.900 265 R CB 2.799 33.077 30.300 -0.037 0.000 1.223 265 R HN 0.551 nan 8.270 nan 0.000 0.466 266 R N -0.378 120.106 120.500 -0.027 0.000 2.771 266 R HA 0.531 4.872 4.340 0.001 0.000 0.274 266 R C -1.254 175.008 176.300 -0.063 0.000 0.987 266 R CA -0.847 55.239 56.100 -0.023 0.000 0.908 266 R CB 1.933 32.236 30.300 0.005 0.000 1.213 266 R HN 0.318 nan 8.270 nan 0.000 0.468 267 T N 3.371 117.880 114.554 -0.075 0.000 2.743 267 T HA 0.365 4.716 4.350 0.001 0.000 0.292 267 T C 0.060 174.645 174.700 -0.191 0.000 0.972 267 T CA -0.589 61.438 62.100 -0.122 0.000 0.967 267 T CB 0.485 69.308 68.868 -0.076 0.000 0.926 267 T HN 0.306 nan 8.240 nan 0.000 0.459 268 I N 3.494 123.835 120.570 -0.382 0.000 2.342 268 I HA 0.565 4.736 4.170 0.001 0.000 0.291 268 I C 0.900 176.803 176.117 -0.357 0.000 1.010 268 I CA -0.256 60.778 61.300 -0.444 0.000 1.308 268 I CB 0.838 38.331 38.000 -0.844 0.000 1.400 268 I HN 0.711 nan 8.210 nan 0.000 0.488 269 G N 5.638 114.324 108.800 -0.191 0.000 2.680 269 G HA2 0.644 4.605 3.960 0.001 0.000 0.290 269 G HA3 0.644 4.605 3.960 0.001 0.000 0.290 269 G C -1.719 173.146 174.900 -0.059 0.000 1.355 269 G CA -0.664 44.371 45.100 -0.108 0.000 0.903 269 G HN 0.499 nan 8.290 nan 0.000 0.474 270 L N 1.137 122.355 121.223 -0.008 0.000 2.282 270 L HA 0.756 5.096 4.340 0.001 0.000 0.288 270 L C -0.725 176.154 176.870 0.014 0.000 1.033 270 L CA -0.648 54.204 54.840 0.021 0.000 0.807 270 L CB 1.476 43.584 42.059 0.083 0.000 1.209 270 L HN 0.257 nan 8.230 nan 0.000 0.423 271 V N 5.145 125.037 119.914 -0.037 0.000 2.715 271 V HA 0.603 4.724 4.120 0.001 0.000 0.310 271 V C -0.954 175.102 176.094 -0.063 0.000 1.054 271 V CA -0.491 61.745 62.300 -0.106 0.000 0.928 271 V CB 1.648 33.350 31.823 -0.201 0.000 1.007 271 V HN 0.775 nan 8.190 nan 0.000 0.437 272 Y N 1.187 121.449 120.300 -0.064 0.000 2.638 272 Y HA 0.706 5.257 4.550 0.001 0.000 0.335 272 Y C -0.442 175.553 175.900 0.160 0.000 1.155 272 Y CA -1.793 56.267 58.100 -0.067 0.000 1.046 272 Y CB 1.076 39.441 38.460 -0.158 0.000 1.303 272 Y HN 0.460 nan 8.280 nan 0.000 0.460 273 R N 3.135 123.886 120.500 0.418 0.000 2.484 273 R HA 0.217 4.558 4.340 0.001 0.000 0.293 273 R C -2.422 174.075 176.300 0.329 0.000 1.023 273 R CA -1.366 54.967 56.100 0.389 0.000 1.037 273 R CB 0.128 30.610 30.300 0.303 0.000 0.951 273 R HN 0.464 nan 8.270 nan 0.000 0.418 274 P HA -0.019 nan 4.420 nan 0.000 0.271 274 P C 0.496 177.877 177.300 0.135 0.000 1.216 274 P CA 0.320 63.482 63.100 0.104 0.000 0.776 274 P CB 1.020 32.718 31.700 -0.004 0.000 0.881 275 G N 1.300 110.189 108.800 0.149 0.000 2.179 275 G HA2 -0.275 3.685 3.960 0.001 0.000 0.260 275 G HA3 -0.275 3.685 3.960 0.001 0.000 0.260 275 G C 0.484 175.462 174.900 0.129 0.000 0.977 275 G CA 0.314 45.480 45.100 0.110 0.000 0.641 275 G HN 0.800 nan 8.290 nan 0.000 0.533 276 S N 1.141 116.970 115.700 0.214 0.000 2.575 276 S HA 0.349 4.819 4.470 0.001 0.000 0.295 276 S C 0.072 174.707 174.600 0.058 0.000 1.267 276 S CA 0.067 58.384 58.200 0.195 0.000 1.074 276 S CB 0.928 64.357 63.200 0.381 0.000 0.829 276 S HN 0.174 nan 8.310 nan 0.000 0.497 277 P HA -0.014 nan 4.420 nan 0.000 0.218 277 P C 0.449 177.660 177.300 -0.149 0.000 1.149 277 P CA 1.053 64.125 63.100 -0.047 0.000 0.817 277 P CB 0.084 31.769 31.700 -0.025 0.000 0.785 278 L N -0.481 120.578 121.223 -0.273 0.000 2.728 278 L HA 0.255 4.596 4.340 0.001 0.000 0.235 278 L C 2.147 178.442 176.870 -0.958 0.000 1.197 278 L CA -0.219 54.292 54.840 -0.549 0.000 0.992 278 L CB -0.495 41.215 42.059 -0.581 0.000 1.263 278 L HN 0.003 nan 8.230 nan 0.000 0.484 279 R N 0.179 120.321 120.500 -0.598 0.000 2.139 279 R HA -0.187 4.154 4.340 0.001 0.000 0.243 279 R C 2.219 178.262 176.300 -0.428 0.000 1.145 279 R CA 1.764 57.534 56.100 -0.551 0.000 0.976 279 R CB -0.827 29.389 30.300 -0.140 0.000 0.866 279 R HN 0.401 nan 8.270 nan 0.000 0.449 280 S N 1.032 116.547 115.700 -0.307 0.000 2.382 280 S HA -0.132 4.339 4.470 0.001 0.000 0.228 280 S C 2.022 176.484 174.600 -0.230 0.000 1.027 280 S CA 0.990 59.073 58.200 -0.196 0.000 0.991 280 S CB -0.321 62.795 63.200 -0.139 0.000 0.823 280 S HN 0.461 nan 8.310 nan 0.000 0.469 281 R N 0.363 120.646 120.500 -0.362 0.000 2.075 281 R HA 0.005 4.346 4.340 0.001 0.000 0.232 281 R C 2.291 178.476 176.300 -0.192 0.000 1.126 281 R CA 1.709 57.620 56.100 -0.315 0.000 0.963 281 R CB -0.633 29.449 30.300 -0.363 0.000 0.858 281 R HN 0.607 nan 8.270 nan 0.000 0.435 282 Y N 0.975 121.113 120.300 -0.269 0.000 2.224 282 Y HA -0.146 4.404 4.550 0.001 0.000 0.289 282 Y C 2.531 178.340 175.900 -0.152 0.000 1.146 282 Y CA 0.072 58.002 58.100 -0.282 0.000 1.182 282 Y CB 0.009 38.085 38.460 -0.639 0.000 0.983 282 Y HN 0.044 nan 8.280 nan 0.000 0.524 283 E N 0.673 120.873 120.200 -0.001 0.000 2.072 283 E HA -0.204 4.146 4.350 0.001 0.000 0.191 283 E C 2.006 178.646 176.600 0.065 0.000 0.985 283 E CA 1.037 57.479 56.400 0.070 0.000 0.801 283 E CB -0.342 29.389 29.700 0.051 0.000 0.750 283 E HN 0.637 nan 8.360 nan 0.000 0.452 284 Q N 0.229 120.038 119.800 0.015 0.000 2.124 284 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 284 Q C 2.265 178.326 176.000 0.102 0.000 0.977 284 Q CA 0.768 56.603 55.803 0.054 0.000 0.850 284 Q CB -0.117 28.615 28.738 -0.011 0.000 0.901 284 Q HN 0.102 nan 8.270 nan 0.000 0.429 285 L N 0.453 121.684 121.223 0.014 0.000 2.027 285 L HA -0.105 4.235 4.340 0.001 0.000 0.206 285 L C 2.141 179.096 176.870 0.141 0.000 1.074 285 L CA 2.029 56.907 54.840 0.063 0.000 0.745 285 L CB -0.738 41.328 42.059 0.011 0.000 0.898 285 L HN 0.117 nan 8.230 nan 0.000 0.433 286 A N -0.811 122.087 122.820 0.129 0.000 1.933 286 A HA -0.234 4.087 4.320 0.001 0.000 0.218 286 A C 2.234 179.903 177.584 0.141 0.000 1.175 286 A CA 1.678 53.799 52.037 0.140 0.000 0.628 286 A CB -0.682 18.410 19.000 0.153 0.000 0.814 286 A HN 0.549 nan 8.150 nan 0.000 0.444 287 E N 0.517 120.800 120.200 0.138 0.000 2.106 287 E HA -0.032 4.319 4.350 0.001 0.000 0.192 287 E C 1.917 178.596 176.600 0.132 0.000 0.984 287 E CA 1.580 58.056 56.400 0.127 0.000 0.806 287 E CB -0.509 29.261 29.700 0.117 0.000 0.750 287 E HN 0.440 nan 8.360 nan 0.000 0.458 288 A N 0.546 123.469 122.820 0.172 0.000 1.930 288 A HA -0.089 4.232 4.320 0.001 0.000 0.217 288 A C 2.346 179.996 177.584 0.111 0.000 1.175 288 A CA 1.453 53.579 52.037 0.149 0.000 0.627 288 A CB -0.615 18.534 19.000 0.248 0.000 0.815 288 A HN 0.362 nan 8.150 nan 0.000 0.443 289 I N -1.293 119.358 120.570 0.135 0.000 2.286 289 I HA -0.193 3.978 4.170 0.001 0.000 0.245 289 I C 2.704 178.898 176.117 0.129 0.000 1.104 289 I CA 1.254 62.629 61.300 0.124 0.000 1.397 289 I CB -0.389 37.707 38.000 0.161 0.000 1.072 289 I HN 0.339 nan 8.210 nan 0.000 0.417 290 R N 1.487 122.077 120.500 0.150 0.000 2.083 290 R HA -0.202 4.139 4.340 0.001 0.000 0.237 290 R C 2.362 178.723 176.300 0.101 0.000 1.137 290 R CA 1.821 58.017 56.100 0.159 0.000 0.951 290 R CB -0.275 30.110 30.300 0.140 0.000 0.851 290 R HN 0.361 nan 8.270 nan 0.000 0.434 291 A N 1.176 124.041 122.820 0.075 0.000 1.883 291 A HA -0.229 4.092 4.320 0.001 0.000 0.217 291 A C 2.177 179.769 177.584 0.013 0.000 1.186 291 A CA 1.766 53.829 52.037 0.043 0.000 0.624 291 A CB -0.557 18.466 19.000 0.038 0.000 0.822 291 A HN 0.338 nan 8.150 nan 0.000 0.444 292 R N -0.826 119.675 120.500 0.000 0.000 2.096 292 R HA -0.041 4.300 4.340 0.001 0.000 0.235 292 R C 1.741 177.987 176.300 -0.091 0.000 1.127 292 R CA 1.996 58.074 56.100 -0.037 0.000 0.968 292 R CB -0.400 29.877 30.300 -0.038 0.000 0.861 292 R HN 0.409 nan 8.270 nan 0.000 0.440 293 M N 0.742 120.268 119.600 -0.123 0.000 2.558 293 M HA 0.066 4.547 4.480 0.001 0.000 0.255 293 M C -0.115 176.109 176.300 -0.127 0.000 1.113 293 M CA 0.076 55.212 55.300 -0.273 0.000 1.097 293 M CB -1.038 31.270 32.600 -0.488 0.000 1.426 293 M HN 0.042 nan 8.290 nan 0.000 0.488 294 D N 1.203 121.590 120.400 -0.021 0.000 2.502 294 D HA 0.231 4.872 4.640 0.001 0.000 0.249 294 D C 1.329 177.631 176.300 0.004 0.000 1.188 294 D CA 1.732 55.749 54.000 0.028 0.000 0.890 294 D CB 0.226 41.046 40.800 0.035 0.000 1.140 294 D HN 0.568 nan 8.370 nan 0.000 0.505 295 G N 3.464 112.283 108.800 0.032 0.000 2.162 295 G HA2 -0.410 3.550 3.960 0.001 0.000 0.260 295 G HA3 -0.410 3.550 3.960 0.001 0.000 0.260 295 G C 0.976 175.831 174.900 -0.076 0.000 0.976 295 G CA 0.855 45.958 45.100 0.006 0.000 0.655 295 G HN 0.764 nan 8.290 nan 0.000 0.533 296 H N -0.447 118.453 119.070 -0.283 0.000 2.421 296 H HA 0.112 4.669 4.556 0.002 0.000 0.298 296 H C 1.851 176.817 175.328 -0.603 0.000 1.087 296 H CA 2.104 57.824 56.048 -0.547 0.000 1.330 296 H CB -0.180 29.038 29.762 -0.907 0.000 1.388 296 H HN 0.514 nan 8.280 nan 0.000 0.526 297 F N 0.020 119.934 119.950 -0.060 0.000 2.641 297 F HA 0.218 4.746 4.527 0.001 0.000 0.302 297 F C 0.459 176.220 175.800 -0.065 0.000 1.098 297 F CA -0.571 57.384 58.000 -0.074 0.000 1.318 297 F CB 0.154 39.166 39.000 0.019 0.000 1.035 297 F HN 0.055 nan 8.300 nan 0.000 0.551 298 D N 0.000 120.423 120.400 0.038 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.015 54.000 0.026 0.000 0.868 298 D CB 0.000 40.807 40.800 0.012 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683