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 3bu0_1_A DATA FIRST_RESID 56 DATA SEQUENCE SWRHIRAEGL DSSYTVLFGK AEADEIFQEL EKEVEYFTGA LARVQVFGKW DATA SEQUENCE HSVPRKQATY GDAGLTYTFS GLTLSPKPWI PVLERIRDHV SGVTGQTFNF DATA SEQUENCE VLINRYKDGS DHIGEHRDDC RELAPGSPIA SVSFGASRDF VFRHKDSRGK DATA SEQUENCE SPSRRVAVVR LPLAHGSLLM MNHPTNTHWY HSLPVRKKVL APRVNLTFRK DATA SEQUENCE ILL 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.483 174.600 -0.195 0.000 1.055 56 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 56 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 57 W N 1.651 122.848 121.300 -0.171 0.000 2.632 57 W HA 0.652 5.312 4.660 0.000 0.000 0.328 57 W C 0.490 176.816 176.519 -0.321 0.000 1.044 57 W CA -0.711 56.469 57.345 -0.276 0.000 1.225 57 W CB 1.518 30.728 29.460 -0.416 0.000 1.396 57 W HN 0.831 nan 8.180 nan 0.000 0.499 58 R N 2.966 123.486 120.500 0.032 0.000 2.248 58 R HA 0.201 4.541 4.340 0.000 0.000 0.328 58 R C -0.795 175.518 176.300 0.022 0.000 1.067 58 R CA -0.393 55.734 56.100 0.044 0.000 0.924 58 R CB 0.124 30.501 30.300 0.129 0.000 1.013 58 R HN 0.639 nan 8.270 nan 0.000 0.454 59 H N 4.358 123.515 119.070 0.145 0.000 2.668 59 H HA 0.189 4.745 4.556 0.000 0.000 0.303 59 H C -0.092 175.262 175.328 0.043 0.000 1.074 59 H CA -0.551 55.551 56.048 0.090 0.000 1.406 59 H CB 1.003 30.790 29.762 0.043 0.000 1.442 59 H HN 0.326 nan 8.280 nan 0.000 0.482 60 I N 4.467 125.123 120.570 0.143 0.000 2.291 60 I HA 0.294 4.464 4.170 0.000 0.000 0.290 60 I C 0.254 176.331 176.117 -0.066 0.000 1.050 60 I CA -0.063 61.253 61.300 0.027 0.000 1.245 60 I CB 0.105 38.119 38.000 0.023 0.000 1.405 60 I HN 0.544 nan 8.210 nan 0.000 0.478 61 R N 3.965 124.421 120.500 -0.073 0.000 2.621 61 R HA 0.896 5.236 4.340 0.000 0.000 0.292 61 R C -0.765 175.456 176.300 -0.132 0.000 0.969 61 R CA -0.468 55.563 56.100 -0.115 0.000 0.887 61 R CB 2.763 33.025 30.300 -0.064 0.000 1.180 61 R HN 0.813 nan 8.270 nan 0.000 0.450 62 A N 1.295 124.019 122.820 -0.160 0.000 2.557 62 A HA 0.291 4.611 4.320 0.000 0.000 0.292 62 A C -1.352 176.257 177.584 0.042 0.000 1.139 62 A CA -0.791 51.217 52.037 -0.048 0.000 0.665 62 A CB 1.159 20.132 19.000 -0.046 0.000 1.285 62 A HN 0.730 nan 8.150 nan 0.000 0.433 63 E N 0.176 120.454 120.200 0.129 0.000 2.614 63 E HA 0.318 4.668 4.350 0.000 0.000 0.245 63 E C 1.216 177.960 176.600 0.240 0.000 1.039 63 E CA 1.331 57.787 56.400 0.093 0.000 0.948 63 E CB -0.292 29.400 29.700 -0.013 0.000 0.937 63 E HN 1.996 nan 8.360 nan 0.000 0.498 64 G N 3.965 112.829 108.800 0.106 0.000 2.168 64 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 64 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 64 G C 0.032 175.074 174.900 0.237 0.000 0.977 64 G CA 0.293 45.487 45.100 0.158 0.000 0.659 64 G HN 0.527 nan 8.290 nan 0.000 0.533 65 L N 0.941 122.166 121.223 0.004 0.000 2.287 65 L HA 0.653 4.993 4.340 0.000 0.000 0.287 65 L C -1.270 175.419 176.870 -0.303 0.000 1.022 65 L CA -0.715 53.848 54.840 -0.462 0.000 0.814 65 L CB 1.608 42.984 42.059 -1.138 0.000 1.217 65 L HN 0.106 nan 8.230 nan 0.000 0.420 66 D N 3.284 123.528 120.400 -0.259 0.000 2.336 66 D HA 0.367 5.007 4.640 0.000 0.000 0.248 66 D C -1.458 174.781 176.300 -0.101 0.000 1.326 66 D CA 0.013 53.926 54.000 -0.145 0.000 0.973 66 D CB 1.598 42.349 40.800 -0.082 0.000 1.255 66 D HN 0.360 nan 8.370 nan 0.000 0.558 67 S N 0.837 116.494 115.700 -0.072 0.000 2.599 67 S HA 0.782 5.252 4.470 0.000 0.000 0.287 67 S C -0.927 173.763 174.600 0.149 0.000 1.105 67 S CA -0.604 57.621 58.200 0.043 0.000 0.899 67 S CB 1.930 65.167 63.200 0.062 0.000 1.100 67 S HN 0.268 nan 8.310 nan 0.000 0.482 68 S N 1.276 117.104 115.700 0.213 0.000 2.557 68 S HA 0.590 5.060 4.470 0.000 0.000 0.291 68 S C -1.836 173.035 174.600 0.452 0.000 1.116 68 S CA -0.535 57.852 58.200 0.312 0.000 0.992 68 S CB 1.190 64.498 63.200 0.180 0.000 1.028 68 S HN 0.622 nan 8.310 nan 0.000 0.484 69 Y N 1.640 122.091 120.300 0.253 0.000 2.425 69 Y HA 0.714 5.264 4.550 0.000 0.000 0.344 69 Y C -0.180 175.655 175.900 -0.108 0.000 0.969 69 Y CA -0.051 58.096 58.100 0.080 0.000 1.052 69 Y CB 1.975 40.449 38.460 0.024 0.000 1.215 69 Y HN 0.656 nan 8.280 nan 0.000 0.451 70 T N 4.200 118.187 114.554 -0.944 0.000 2.802 70 T HA 0.472 4.822 4.350 0.000 0.000 0.311 70 T C -2.085 172.040 174.700 -0.958 0.000 1.405 70 T CA -0.589 60.927 62.100 -0.973 0.000 1.016 70 T CB 0.933 68.958 68.868 -1.405 0.000 1.352 70 T HN 0.394 nan 8.240 nan 0.000 0.498 71 V N 5.226 124.736 119.914 -0.673 0.000 2.348 71 V HA 0.368 4.488 4.120 0.000 0.000 0.270 71 V C 1.310 177.106 176.094 -0.496 0.000 1.037 71 V CA -0.274 61.721 62.300 -0.507 0.000 0.872 71 V CB 0.922 32.562 31.823 -0.305 0.000 1.002 71 V HN 0.826 nan 8.190 nan 0.000 0.464 72 L N 3.987 124.863 121.223 -0.579 0.000 2.095 72 L HA 0.176 4.516 4.340 0.000 0.000 0.204 72 L C 0.113 176.518 176.870 -0.775 0.000 1.080 72 L CA 1.467 55.847 54.840 -0.766 0.000 0.759 72 L CB -0.014 41.354 42.059 -1.152 0.000 0.914 72 L HN 0.426 nan 8.230 nan 0.000 0.439 73 F N -0.725 119.144 119.950 -0.135 0.000 2.520 73 F HA 0.551 5.078 4.527 0.000 0.000 0.322 73 F C 0.882 176.612 175.800 -0.116 0.000 1.103 73 F CA -1.204 56.732 58.000 -0.105 0.000 0.926 73 F CB 0.830 39.799 39.000 -0.053 0.000 1.154 73 F HN -0.219 nan 8.300 nan 0.000 0.453 74 G N 1.341 110.204 108.800 0.105 0.000 2.611 74 G HA2 0.138 4.098 3.960 0.000 0.000 0.273 74 G HA3 0.138 4.098 3.960 0.000 0.000 0.273 74 G C 0.837 175.772 174.900 0.058 0.000 1.305 74 G CA -0.380 44.749 45.100 0.048 0.000 1.010 74 G HN 0.771 nan 8.290 nan 0.000 0.509 75 K N -0.587 119.851 120.400 0.065 0.000 2.002 75 K HA -0.058 4.262 4.320 0.000 0.000 0.209 75 K C 2.758 179.428 176.600 0.118 0.000 1.048 75 K CA 1.717 58.075 56.287 0.118 0.000 0.930 75 K CB -0.419 32.147 32.500 0.110 0.000 0.714 75 K HN 0.432 nan 8.250 nan 0.000 0.438 76 A N 1.150 124.013 122.820 0.072 0.000 1.865 76 A HA -0.259 4.061 4.320 0.000 0.000 0.217 76 A C 2.098 179.704 177.584 0.037 0.000 1.191 76 A CA 2.043 54.112 52.037 0.054 0.000 0.623 76 A CB -0.759 18.259 19.000 0.030 0.000 0.826 76 A HN 0.625 nan 8.150 nan 0.000 0.444 77 E N -0.299 119.910 120.200 0.015 0.000 2.051 77 E HA -0.107 4.243 4.350 0.000 0.000 0.192 77 E C 2.120 178.662 176.600 -0.098 0.000 0.991 77 E CA 1.078 57.445 56.400 -0.055 0.000 0.799 77 E CB -0.287 29.385 29.700 -0.046 0.000 0.748 77 E HN 0.518 nan 8.360 nan 0.000 0.449 78 A N 1.073 123.879 122.820 -0.023 0.000 1.972 78 A HA -0.210 4.110 4.320 0.000 0.000 0.219 78 A C 1.758 179.461 177.584 0.197 0.000 1.169 78 A CA 1.795 53.825 52.037 -0.012 0.000 0.635 78 A CB -0.482 18.285 19.000 -0.389 0.000 0.810 78 A HN 0.292 nan 8.150 nan 0.000 0.446 79 D N -0.087 120.492 120.400 0.298 0.000 2.097 79 D HA -0.136 4.504 4.640 0.000 0.000 0.195 79 D C 1.961 178.368 176.300 0.177 0.000 0.989 79 D CA 1.554 55.731 54.000 0.294 0.000 0.827 79 D CB -0.386 40.522 40.800 0.179 0.000 0.966 79 D HN 0.656 nan 8.370 nan 0.000 0.456 80 E N 0.123 120.352 120.200 0.048 0.000 2.077 80 E HA -0.113 4.237 4.350 0.000 0.000 0.193 80 E C 2.382 178.915 176.600 -0.112 0.000 0.989 80 E CA 0.500 56.882 56.400 -0.030 0.000 0.800 80 E CB -0.044 29.615 29.700 -0.068 0.000 0.746 80 E HN 0.313 nan 8.360 nan 0.000 0.452 81 I N 0.606 121.042 120.570 -0.223 0.000 2.179 81 I HA -0.256 3.914 4.170 0.000 0.000 0.242 81 I C 2.348 178.207 176.117 -0.431 0.000 1.088 81 I CA 0.967 62.000 61.300 -0.445 0.000 1.357 81 I CB -0.272 37.252 38.000 -0.794 0.000 1.051 81 I HN 0.072 nan 8.210 nan 0.000 0.409 82 F N 1.789 121.494 119.950 -0.409 0.000 2.095 82 F HA -0.301 4.226 4.527 0.000 0.000 0.298 82 F C 2.590 178.323 175.800 -0.111 0.000 1.104 82 F CA 1.868 59.754 58.000 -0.190 0.000 1.232 82 F CB -0.393 38.674 39.000 0.112 0.000 0.987 82 F HN 0.029 nan 8.300 nan 0.000 0.475 83 Q N -0.111 119.651 119.800 -0.064 0.000 2.124 83 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 83 Q C 2.279 178.151 176.000 -0.212 0.000 0.977 83 Q CA 1.947 57.663 55.803 -0.146 0.000 0.850 83 Q CB -0.333 28.411 28.738 0.011 0.000 0.901 83 Q HN 0.635 nan 8.270 nan 0.000 0.429 84 E N 0.458 120.538 120.200 -0.200 0.000 2.106 84 E HA -0.170 4.180 4.350 0.000 0.000 0.192 84 E C 1.896 178.353 176.600 -0.238 0.000 0.984 84 E CA 0.531 56.813 56.400 -0.197 0.000 0.806 84 E CB 0.034 29.622 29.700 -0.186 0.000 0.750 84 E HN 0.301 nan 8.360 nan 0.000 0.458 85 L N 1.045 122.086 121.223 -0.303 0.000 2.012 85 L HA -0.213 4.127 4.340 0.000 0.000 0.210 85 L C 2.621 179.334 176.870 -0.262 0.000 1.073 85 L CA 1.202 55.866 54.840 -0.293 0.000 0.748 85 L CB -0.471 41.410 42.059 -0.297 0.000 0.891 85 L HN 0.149 nan 8.230 nan 0.000 0.431 86 E N 0.456 120.437 120.200 -0.364 0.000 2.118 86 E HA -0.229 4.122 4.350 0.000 0.000 0.195 86 E C 2.171 178.677 176.600 -0.157 0.000 0.992 86 E CA 1.325 57.554 56.400 -0.285 0.000 0.804 86 E CB -0.097 29.338 29.700 -0.440 0.000 0.741 86 E HN 0.497 nan 8.360 nan 0.000 0.458 87 K N 0.133 120.434 120.400 -0.165 0.000 2.116 87 K HA -0.062 4.258 4.320 0.000 0.000 0.203 87 K C 1.930 178.466 176.600 -0.107 0.000 1.052 87 K CA 0.780 56.999 56.287 -0.113 0.000 0.952 87 K CB 0.224 32.661 32.500 -0.106 0.000 0.729 87 K HN -0.017 nan 8.250 nan 0.000 0.446 88 E N 0.162 120.277 120.200 -0.142 0.000 2.290 88 E HA 0.038 4.388 4.350 0.000 0.000 0.197 88 E C 0.258 176.757 176.600 -0.169 0.000 0.948 88 E CA 0.194 56.508 56.400 -0.144 0.000 0.895 88 E CB 0.347 29.949 29.700 -0.163 0.000 0.865 88 E HN -0.074 nan 8.360 nan 0.000 0.486 89 V N 3.266 123.042 119.914 -0.230 0.000 2.521 89 V HA -0.008 4.112 4.120 0.000 0.000 0.286 89 V C 0.338 176.213 176.094 -0.366 0.000 1.034 89 V CA 0.347 62.440 62.300 -0.346 0.000 1.045 89 V CB 0.484 31.992 31.823 -0.526 0.000 0.974 89 V HN 0.040 nan 8.190 nan 0.000 0.480 90 E N 4.319 124.337 120.200 -0.305 0.000 2.109 90 E HA 0.394 4.744 4.350 0.000 0.000 0.278 90 E C -1.439 174.882 176.600 -0.466 0.000 0.954 90 E CA -0.440 55.788 56.400 -0.287 0.000 0.779 90 E CB 1.204 30.784 29.700 -0.200 0.000 1.093 90 E HN 0.605 nan 8.360 nan 0.000 0.401 91 Y N 1.504 121.702 120.300 -0.170 0.000 2.334 91 Y HA 0.233 4.784 4.550 0.000 0.000 0.328 91 Y C 0.286 176.083 175.900 -0.171 0.000 1.130 91 Y CA -0.799 57.192 58.100 -0.181 0.000 1.163 91 Y CB 0.602 39.023 38.460 -0.066 0.000 1.207 91 Y HN 0.439 nan 8.280 nan 0.000 0.471 92 F N 1.300 121.328 119.950 0.131 0.000 2.563 92 F HA 0.233 4.760 4.527 0.000 0.000 0.363 92 F C 0.919 176.766 175.800 0.078 0.000 1.123 92 F CA -0.210 57.833 58.000 0.071 0.000 1.307 92 F CB 0.350 39.390 39.000 0.066 0.000 1.115 92 F HN 0.452 nan 8.300 nan 0.000 0.592 93 T N -0.635 114.073 114.554 0.257 0.000 2.888 93 T HA 0.776 5.126 4.350 0.000 0.000 0.288 93 T C 0.439 175.204 174.700 0.109 0.000 1.063 93 T CA -0.387 61.800 62.100 0.146 0.000 1.010 93 T CB 1.360 70.285 68.868 0.095 0.000 1.214 93 T HN 1.178 nan 8.240 nan 0.000 0.533 94 G N 1.153 109.993 108.800 0.067 0.000 2.591 94 G HA2 -0.123 3.837 3.960 0.000 0.000 0.298 94 G HA3 -0.123 3.837 3.960 0.000 0.000 0.298 94 G C 1.309 176.219 174.900 0.017 0.000 1.195 94 G CA 1.167 46.287 45.100 0.034 0.000 0.989 94 G HN 1.866 nan 8.290 nan 0.000 0.551 95 A N -0.582 122.232 122.820 -0.011 0.000 2.070 95 A HA 0.318 4.638 4.320 0.000 0.000 0.220 95 A C 2.338 179.895 177.584 -0.045 0.000 1.159 95 A CA 2.036 54.045 52.037 -0.047 0.000 0.656 95 A CB -0.291 18.666 19.000 -0.071 0.000 0.800 95 A HN 0.935 nan 8.150 nan 0.000 0.453 96 L N -1.499 119.706 121.223 -0.030 0.000 2.653 96 L HA 0.243 4.583 4.340 0.000 0.000 0.231 96 L C 1.507 178.350 176.870 -0.046 0.000 1.153 96 L CA 0.415 55.188 54.840 -0.112 0.000 0.933 96 L CB 0.228 42.168 42.059 -0.198 0.000 1.175 96 L HN 0.359 nan 8.230 nan 0.000 0.473 97 A N -0.223 122.619 122.820 0.036 0.000 2.609 97 A HA 0.351 4.671 4.320 0.000 0.000 0.286 97 A C 0.467 178.101 177.584 0.083 0.000 1.138 97 A CA -0.347 51.741 52.037 0.085 0.000 0.960 97 A CB 0.233 19.300 19.000 0.111 0.000 1.208 97 A HN 0.182 nan 8.150 nan 0.000 0.541 98 R N 0.100 120.646 120.500 0.077 0.000 2.494 98 R HA 0.570 4.910 4.340 0.000 0.000 0.305 98 R C -0.680 175.746 176.300 0.209 0.000 0.959 98 R CA -0.423 55.773 56.100 0.161 0.000 0.864 98 R CB 2.294 32.692 30.300 0.163 0.000 1.159 98 R HN 0.251 nan 8.270 nan 0.000 0.446 99 V N -0.578 119.448 119.914 0.187 0.000 3.046 99 V HA 0.506 4.626 4.120 0.000 0.000 0.316 99 V C -0.763 175.216 176.094 -0.192 0.000 1.104 99 V CA -1.019 61.273 62.300 -0.013 0.000 1.006 99 V CB 1.975 33.720 31.823 -0.130 0.000 1.058 99 V HN 0.757 nan 8.190 nan 0.000 0.440 100 Q N 1.342 120.744 119.800 -0.663 0.000 2.348 100 Q HA 0.725 5.065 4.340 0.000 0.000 0.265 100 Q C -1.884 173.853 176.000 -0.438 0.000 0.998 100 Q CA -0.482 54.725 55.803 -0.993 0.000 0.831 100 Q CB 1.964 29.593 28.738 -1.849 0.000 1.251 100 Q HN 0.824 nan 8.270 nan 0.000 0.456 101 V N 4.577 124.377 119.914 -0.189 0.000 2.760 101 V HA 0.381 4.502 4.120 0.000 0.000 0.309 101 V C -0.292 175.869 176.094 0.112 0.000 1.077 101 V CA -0.676 61.609 62.300 -0.025 0.000 0.910 101 V CB 1.438 33.311 31.823 0.083 0.000 1.008 101 V HN 0.972 nan 8.190 nan 0.000 0.424 102 F N 3.499 123.407 119.950 -0.070 0.000 3.079 102 F HA -0.211 4.316 4.527 0.000 0.000 0.274 102 F C 1.625 177.395 175.800 -0.051 0.000 0.940 102 F CA 1.718 59.693 58.000 -0.043 0.000 0.932 102 F CB -0.956 38.038 39.000 -0.010 0.000 0.891 102 F HN 1.123 nan 8.300 nan 0.000 0.722 103 G N -0.281 108.499 108.800 -0.034 0.000 2.184 103 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 103 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 103 G C 0.281 175.144 174.900 -0.061 0.000 0.975 103 G CA 0.405 45.472 45.100 -0.055 0.000 0.642 103 G HN 0.492 nan 8.290 nan 0.000 0.536 104 K N -0.999 119.355 120.400 -0.078 0.000 2.371 104 K HA 0.503 4.823 4.320 0.000 0.000 0.251 104 K C -0.929 175.508 176.600 -0.272 0.000 0.934 104 K CA -0.933 55.295 56.287 -0.098 0.000 0.798 104 K CB 1.467 33.961 32.500 -0.010 0.000 1.204 104 K HN 0.106 nan 8.250 nan 0.000 0.427 105 W N 2.465 123.630 121.300 -0.225 0.000 2.365 105 W HA 0.291 4.951 4.660 0.000 0.000 0.316 105 W C 0.428 176.702 176.519 -0.409 0.000 1.164 105 W CA -0.111 57.120 57.345 -0.190 0.000 1.204 105 W CB 0.860 30.249 29.460 -0.119 0.000 1.213 105 W HN 0.336 nan 8.180 nan 0.000 0.539 106 H N 0.945 120.144 119.070 0.215 0.000 2.851 106 H HA 0.293 4.849 4.556 0.000 0.000 0.372 106 H C -0.717 174.689 175.328 0.129 0.000 1.158 106 H CA -0.940 55.191 56.048 0.138 0.000 1.159 106 H CB 2.072 31.886 29.762 0.086 0.000 1.757 106 H HN 0.145 nan 8.280 nan 0.000 0.546 107 S N 1.739 117.568 115.700 0.214 0.000 2.548 107 S HA 0.121 4.591 4.470 0.000 0.000 0.277 107 S C 0.795 175.471 174.600 0.127 0.000 1.315 107 S CA -0.805 57.481 58.200 0.143 0.000 1.050 107 S CB 0.664 63.924 63.200 0.099 0.000 0.918 107 S HN 0.443 nan 8.310 nan 0.000 0.497 108 V N 2.285 122.260 119.914 0.102 0.000 2.585 108 V HA 0.281 4.401 4.120 0.000 0.000 0.296 108 V C -2.035 174.060 176.094 0.001 0.000 1.035 108 V CA -1.427 60.914 62.300 0.067 0.000 1.084 108 V CB -0.091 31.796 31.823 0.107 0.000 0.953 108 V HN 0.694 nan 8.190 nan 0.000 0.483 109 P HA 0.287 nan 4.420 nan 0.000 0.218 109 P C -0.221 176.993 177.300 -0.143 0.000 1.793 109 P CA -0.032 62.983 63.100 -0.141 0.000 0.941 109 P CB -0.437 31.042 31.700 -0.368 0.000 1.919 110 R N -1.268 119.163 120.500 -0.114 0.000 3.000 110 R HA 0.438 4.778 4.340 0.000 0.000 0.280 110 R C -1.565 174.632 176.300 -0.171 0.000 0.950 110 R CA -1.096 54.884 56.100 -0.200 0.000 0.822 110 R CB 0.460 30.518 30.300 -0.403 0.000 1.445 110 R HN -0.207 nan 8.270 nan 0.000 0.492 111 K N 0.661 120.901 120.400 -0.267 0.000 2.259 111 K HA 0.403 4.723 4.320 0.000 0.000 0.249 111 K C -0.983 175.592 176.600 -0.041 0.000 0.942 111 K CA -0.811 55.351 56.287 -0.207 0.000 0.816 111 K CB 2.369 34.548 32.500 -0.536 0.000 1.155 111 K HN 0.427 nan 8.250 nan 0.000 0.428 112 Q N 0.507 120.455 119.800 0.246 0.000 2.413 112 Q HA 0.761 5.101 4.340 0.000 0.000 0.276 112 Q C -1.426 174.849 176.000 0.459 0.000 1.099 112 Q CA -1.132 54.892 55.803 0.368 0.000 0.814 112 Q CB 2.515 31.465 28.738 0.353 0.000 1.379 112 Q HN 0.678 nan 8.270 nan 0.000 0.436 113 A N 0.706 123.671 122.820 0.241 0.000 2.572 113 A HA 0.811 5.131 4.320 0.000 0.000 0.295 113 A C -1.034 176.508 177.584 -0.070 0.000 1.072 113 A CA -0.674 51.289 52.037 -0.122 0.000 0.691 113 A CB 1.874 20.629 19.000 -0.409 0.000 1.291 113 A HN 0.646 nan 8.150 nan 0.000 0.404 114 T N -0.903 113.520 114.554 -0.218 0.000 2.848 114 T HA 0.759 5.109 4.350 0.000 0.000 0.285 114 T C -1.069 173.167 174.700 -0.775 0.000 0.995 114 T CA -0.380 61.488 62.100 -0.388 0.000 0.970 114 T CB 0.759 69.562 68.868 -0.108 0.000 0.976 114 T HN 0.477 nan 8.240 nan 0.000 0.441 115 Y N 0.800 120.585 120.300 -0.859 0.000 2.536 115 Y HA 0.802 5.352 4.550 0.000 0.000 0.347 115 Y C 0.799 175.900 175.900 -1.332 0.000 1.000 115 Y CA -0.352 57.190 58.100 -0.931 0.000 1.051 115 Y CB 2.887 40.847 38.460 -0.833 0.000 1.259 115 Y HN 1.328 nan 8.280 nan 0.000 0.468 116 G N 0.785 108.877 108.800 -1.179 0.000 2.327 116 G HA2 0.161 4.121 3.960 0.000 0.000 0.291 116 G HA3 0.161 4.121 3.960 0.000 0.000 0.291 116 G C -2.062 172.645 174.900 -0.322 0.000 1.290 116 G CA -1.144 43.390 45.100 -0.943 0.000 0.857 116 G HN 0.350 nan 8.290 nan 0.000 0.520 117 D N 0.646 121.199 120.400 0.254 0.000 2.382 117 D HA 0.510 5.150 4.640 0.000 0.000 0.240 117 D C 1.062 177.463 176.300 0.169 0.000 1.146 117 D CA 0.906 55.091 54.000 0.307 0.000 0.897 117 D CB 1.218 42.229 40.800 0.352 0.000 1.197 117 D HN 0.760 nan 8.370 nan 0.000 0.432 118 A N 0.376 123.282 122.820 0.143 0.000 2.445 118 A HA 0.490 4.810 4.320 0.000 0.000 0.242 118 A C 1.455 179.103 177.584 0.107 0.000 1.075 118 A CA 0.554 52.652 52.037 0.101 0.000 0.777 118 A CB 0.017 19.069 19.000 0.086 0.000 1.013 118 A HN 0.818 nan 8.150 nan 0.000 0.493 119 G N 0.357 109.211 108.800 0.090 0.000 2.317 119 G HA2 -0.204 3.756 3.960 0.000 0.000 0.227 119 G HA3 -0.204 3.756 3.960 0.000 0.000 0.227 119 G C 0.349 175.307 174.900 0.096 0.000 1.042 119 G CA 0.167 45.318 45.100 0.084 0.000 0.623 119 G HN 0.836 nan 8.290 nan 0.000 0.509 120 L N 0.884 122.185 121.223 0.130 0.000 2.473 120 L HA 0.590 4.930 4.340 0.000 0.000 0.265 120 L C 0.824 177.781 176.870 0.146 0.000 1.243 120 L CA 0.552 55.479 54.840 0.146 0.000 0.822 120 L CB 0.652 42.845 42.059 0.223 0.000 1.101 120 L HN 0.225 nan 8.230 nan 0.000 0.507 121 T N -0.769 113.857 114.554 0.119 0.000 2.932 121 T HA 0.396 4.746 4.350 0.000 0.000 0.318 121 T C -1.873 172.903 174.700 0.126 0.000 1.265 121 T CA -0.461 61.716 62.100 0.129 0.000 1.036 121 T CB 1.278 70.191 68.868 0.074 0.000 1.209 121 T HN 0.363 nan 8.240 nan 0.000 0.484 122 Y N 1.966 122.279 120.300 0.020 0.000 2.333 122 Y HA 0.519 5.069 4.550 0.000 0.000 0.324 122 Y C -0.684 175.276 175.900 0.100 0.000 1.033 122 Y CA -0.415 57.689 58.100 0.007 0.000 1.224 122 Y CB 1.333 39.835 38.460 0.070 0.000 1.120 122 Y HN 0.539 nan 8.280 nan 0.000 0.457 123 T N 7.851 122.278 114.554 -0.211 0.000 2.791 123 T HA 0.542 4.892 4.350 0.000 0.000 0.288 123 T C -1.256 173.345 174.700 -0.165 0.000 0.999 123 T CA -0.346 61.662 62.100 -0.153 0.000 0.952 123 T CB 0.063 68.869 68.868 -0.102 0.000 0.938 123 T HN 0.439 nan 8.240 nan 0.000 0.444 124 F N -0.053 119.729 119.950 -0.279 0.000 2.588 124 F HA 0.672 5.199 4.527 0.000 0.000 0.310 124 F C 0.393 176.117 175.800 -0.127 0.000 1.082 124 F CA -1.379 56.492 58.000 -0.215 0.000 0.929 124 F CB 0.948 39.811 39.000 -0.228 0.000 1.254 124 F HN 0.493 nan 8.300 nan 0.000 0.455 125 S N 1.704 117.308 115.700 -0.160 0.000 3.549 125 S HA 0.045 4.515 4.470 0.000 0.000 0.366 125 S C 1.195 175.580 174.600 -0.358 0.000 1.012 125 S CA 1.262 59.317 58.200 -0.243 0.000 1.141 125 S CB -1.890 61.208 63.200 -0.170 0.000 0.910 125 S HN 2.497 nan 8.310 nan 0.000 0.471 126 G N -1.206 107.429 108.800 -0.276 0.000 2.162 126 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 126 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 126 G C -0.215 174.617 174.900 -0.113 0.000 0.976 126 G CA 0.357 45.346 45.100 -0.186 0.000 0.655 126 G HN 1.224 nan 8.290 nan 0.000 0.533 127 L N 1.737 122.785 121.223 -0.291 0.000 2.343 127 L HA 0.778 5.118 4.340 0.000 0.000 0.278 127 L C 0.037 176.757 176.870 -0.249 0.000 0.996 127 L CA -0.443 54.227 54.840 -0.283 0.000 0.831 127 L CB 1.872 43.659 42.059 -0.454 0.000 1.232 127 L HN 0.048 nan 8.230 nan 0.000 0.413 128 T N 6.073 120.545 114.554 -0.136 0.000 2.799 128 T HA 0.614 4.964 4.350 0.000 0.000 0.286 128 T C -0.787 173.862 174.700 -0.086 0.000 0.973 128 T CA -0.232 61.826 62.100 -0.070 0.000 1.035 128 T CB 0.942 69.785 68.868 -0.042 0.000 0.932 128 T HN 0.275 nan 8.240 nan 0.000 0.469 129 L N 3.182 124.419 121.223 0.024 0.000 2.343 129 L HA 0.436 4.776 4.340 0.000 0.000 0.278 129 L C 0.230 177.188 176.870 0.146 0.000 0.996 129 L CA -0.356 54.460 54.840 -0.039 0.000 0.831 129 L CB 1.543 43.661 42.059 0.100 0.000 1.232 129 L HN 0.595 nan 8.230 nan 0.000 0.413 130 S N 5.690 121.451 115.700 0.102 0.000 2.523 130 S HA 0.488 4.958 4.470 0.000 0.000 0.275 130 S C -2.269 172.436 174.600 0.174 0.000 1.281 130 S CA -0.789 57.501 58.200 0.150 0.000 1.050 130 S CB 0.827 64.083 63.200 0.093 0.000 0.937 130 S HN 0.381 nan 8.310 nan 0.000 0.492 131 P HA 0.264 nan 4.420 nan 0.000 0.275 131 P C -0.841 176.325 177.300 -0.222 0.000 1.228 131 P CA -0.508 62.530 63.100 -0.104 0.000 0.786 131 P CB 0.692 32.352 31.700 -0.068 0.000 0.927 132 K N 3.129 123.230 120.400 -0.498 0.000 2.098 132 K HA 0.430 4.750 4.320 0.000 0.000 0.261 132 K C -2.231 174.181 176.600 -0.312 0.000 0.987 132 K CA -2.082 53.920 56.287 -0.475 0.000 0.916 132 K CB -0.081 31.915 32.500 -0.840 0.000 1.039 132 K HN 0.326 nan 8.250 nan 0.000 0.455 133 P HA -0.070 nan 4.420 nan 0.000 0.266 133 P C -0.931 176.443 177.300 0.123 0.000 1.195 133 P CA -0.076 63.025 63.100 0.001 0.000 0.768 133 P CB 0.275 32.010 31.700 0.057 0.000 0.838 134 W N 3.505 124.886 121.300 0.136 0.000 2.377 134 W HA 0.059 4.720 4.660 0.000 0.000 0.341 134 W C 0.891 177.423 176.519 0.023 0.000 1.240 134 W CA 0.091 57.490 57.345 0.091 0.000 1.311 134 W CB -0.387 29.111 29.460 0.062 0.000 1.175 134 W HN 0.236 nan 8.180 nan 0.000 0.571 135 I N 1.321 121.995 120.570 0.173 0.000 2.603 135 I HA 0.443 4.613 4.170 0.000 0.000 0.300 135 I C -1.899 174.236 176.117 0.029 0.000 1.017 135 I CA -2.975 58.347 61.300 0.036 0.000 1.098 135 I CB 1.773 39.710 38.000 -0.106 0.000 1.279 135 I HN 0.150 nan 8.210 nan 0.000 0.437 136 P HA -0.259 nan 4.420 nan 0.000 0.219 136 P C 1.751 179.032 177.300 -0.031 0.000 1.161 136 P CA 1.360 64.451 63.100 -0.015 0.000 0.909 136 P CB 0.137 31.816 31.700 -0.035 0.000 0.793 137 V N -1.153 118.719 119.914 -0.070 0.000 2.515 137 V HA -0.190 3.930 4.120 0.000 0.000 0.250 137 V C 2.150 178.229 176.094 -0.026 0.000 1.058 137 V CA 1.592 63.836 62.300 -0.093 0.000 1.064 137 V CB -0.941 30.784 31.823 -0.164 0.000 0.675 137 V HN 0.009 nan 8.190 nan 0.000 0.461 138 L N -0.711 120.525 121.223 0.021 0.000 2.131 138 L HA -0.065 4.275 4.340 0.000 0.000 0.206 138 L C 2.495 179.539 176.870 0.291 0.000 1.087 138 L CA 1.476 56.445 54.840 0.215 0.000 0.767 138 L CB -0.577 41.597 42.059 0.192 0.000 0.917 138 L HN 0.322 nan 8.230 nan 0.000 0.441 139 E N 0.003 120.284 120.200 0.135 0.000 2.072 139 E HA -0.221 4.129 4.350 0.000 0.000 0.191 139 E C 2.316 178.878 176.600 -0.064 0.000 0.985 139 E CA 0.656 57.003 56.400 -0.089 0.000 0.801 139 E CB -0.052 29.576 29.700 -0.120 0.000 0.750 139 E HN 0.237 nan 8.360 nan 0.000 0.452 140 R N 1.313 121.804 120.500 -0.015 0.000 2.081 140 R HA -0.158 4.182 4.340 0.000 0.000 0.235 140 R C 2.072 178.402 176.300 0.051 0.000 1.131 140 R CA 1.345 57.442 56.100 -0.004 0.000 0.960 140 R CB -0.397 29.883 30.300 -0.034 0.000 0.856 140 R HN 0.217 nan 8.270 nan 0.000 0.436 141 I N 0.389 121.011 120.570 0.087 0.000 2.233 141 I HA -0.214 3.956 4.170 0.000 0.000 0.243 141 I C 2.945 178.993 176.117 -0.116 0.000 1.093 141 I CA 1.027 62.425 61.300 0.164 0.000 1.380 141 I CB -0.465 37.743 38.000 0.345 0.000 1.067 141 I HN 0.192 nan 8.210 nan 0.000 0.413 142 R N 1.248 121.575 120.500 -0.289 0.000 2.097 142 R HA -0.239 4.101 4.340 0.000 0.000 0.236 142 R C 1.908 178.055 176.300 -0.256 0.000 1.135 142 R CA 2.470 58.221 56.100 -0.582 0.000 0.934 142 R CB -0.363 29.752 30.300 -0.308 0.000 0.846 142 R HN 0.302 nan 8.270 nan 0.000 0.431 143 D N -0.882 119.441 120.400 -0.129 0.000 2.123 143 D HA -0.181 4.459 4.640 0.000 0.000 0.196 143 D C 1.841 178.145 176.300 0.006 0.000 0.992 143 D CA 1.490 55.458 54.000 -0.054 0.000 0.833 143 D CB -0.483 40.292 40.800 -0.041 0.000 0.954 143 D HN 0.451 nan 8.370 nan 0.000 0.455 144 H N 0.360 119.405 119.070 -0.043 0.000 2.357 144 H HA -0.028 4.528 4.556 0.000 0.000 0.301 144 H C 1.983 177.290 175.328 -0.035 0.000 1.082 144 H CA 1.195 57.239 56.048 -0.006 0.000 1.342 144 H CB -0.185 29.626 29.762 0.082 0.000 1.389 144 H HN -0.105 nan 8.280 nan 0.000 0.511 145 V N -0.298 119.557 119.914 -0.099 0.000 2.332 145 V HA -0.271 3.849 4.120 0.000 0.000 0.248 145 V C 2.503 178.595 176.094 -0.005 0.000 1.055 145 V CA 2.022 64.247 62.300 -0.125 0.000 1.038 145 V CB -0.708 30.958 31.823 -0.261 0.000 0.651 145 V HN 0.453 nan 8.190 nan 0.000 0.450 146 S N 0.541 116.266 115.700 0.041 0.000 2.370 146 S HA -0.145 4.325 4.470 0.000 0.000 0.226 146 S C 2.050 176.640 174.600 -0.017 0.000 1.033 146 S CA 1.426 59.666 58.200 0.067 0.000 1.011 146 S CB -0.679 62.547 63.200 0.043 0.000 0.852 146 S HN 0.710 nan 8.310 nan 0.000 0.457 147 G N 0.612 109.370 108.800 -0.070 0.000 2.422 147 G HA2 -0.097 3.863 3.960 0.000 0.000 0.218 147 G HA3 -0.097 3.863 3.960 0.000 0.000 0.218 147 G C 1.351 176.187 174.900 -0.108 0.000 1.140 147 G CA 0.761 45.808 45.100 -0.088 0.000 0.775 147 G HN 0.440 nan 8.290 nan 0.000 0.545 148 V N 1.088 120.907 119.914 -0.158 0.000 2.535 148 V HA -0.055 4.065 4.120 0.000 0.000 0.246 148 V C 3.098 179.226 176.094 0.057 0.000 1.045 148 V CA 2.260 64.508 62.300 -0.086 0.000 1.058 148 V CB -0.006 31.707 31.823 -0.184 0.000 0.689 148 V HN 0.619 nan 8.190 nan 0.000 0.461 149 T N -3.538 111.048 114.554 0.054 0.000 3.040 149 T HA 0.295 4.645 4.350 0.000 0.000 0.252 149 T C 1.667 176.358 174.700 -0.015 0.000 1.064 149 T CA 1.141 63.266 62.100 0.043 0.000 1.110 149 T CB 0.766 69.698 68.868 0.106 0.000 0.921 149 T HN 0.871 nan 8.240 nan 0.000 0.480 150 G N 1.018 109.807 108.800 -0.018 0.000 2.176 150 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 150 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 150 G C -0.008 174.845 174.900 -0.079 0.000 0.979 150 G CA 0.046 45.119 45.100 -0.046 0.000 0.641 150 G HN 0.658 nan 8.290 nan 0.000 0.530 151 Q N 1.049 120.792 119.800 -0.094 0.000 2.227 151 Q HA 0.597 4.937 4.340 0.000 0.000 0.245 151 Q C 0.567 176.302 176.000 -0.441 0.000 0.926 151 Q CA 0.498 56.145 55.803 -0.259 0.000 0.895 151 Q CB 1.552 30.122 28.738 -0.281 0.000 1.230 151 Q HN 0.629 nan 8.270 nan 0.000 0.450 152 T N -1.620 112.585 114.554 -0.583 0.000 2.945 152 T HA 0.820 5.170 4.350 0.000 0.000 0.286 152 T C -0.515 173.703 174.700 -0.803 0.000 1.025 152 T CA -0.539 61.269 62.100 -0.487 0.000 1.039 152 T CB 0.681 69.432 68.868 -0.195 0.000 1.068 152 T HN 0.317 nan 8.240 nan 0.000 0.497 153 F N 1.354 121.371 119.950 0.110 0.000 2.608 153 F HA 0.460 4.987 4.527 0.000 0.000 0.309 153 F C 0.499 176.492 175.800 0.323 0.000 1.103 153 F CA -1.143 57.005 58.000 0.246 0.000 0.954 153 F CB 1.993 41.191 39.000 0.330 0.000 1.267 153 F HN 0.702 nan 8.300 nan 0.000 0.444 154 N N 1.105 120.177 118.700 0.620 0.000 2.197 154 N HA 0.228 4.968 4.740 0.000 0.000 0.228 154 N C -0.955 175.055 175.510 0.834 0.000 1.212 154 N CA 0.013 53.464 53.050 0.668 0.000 0.883 154 N CB 0.798 39.540 38.487 0.426 0.000 1.107 154 N HN 0.493 nan 8.380 nan 0.000 0.519 155 F N -0.100 120.215 119.950 0.608 0.000 2.665 155 F HA 0.591 5.118 4.527 0.000 0.000 0.308 155 F C -1.893 174.026 175.800 0.199 0.000 1.112 155 F CA -0.928 57.216 58.000 0.240 0.000 0.972 155 F CB 1.827 40.921 39.000 0.157 0.000 1.295 155 F HN -0.179 nan 8.300 nan 0.000 0.440 156 V N 6.731 126.283 119.914 -0.602 0.000 2.623 156 V HA 0.644 4.764 4.120 0.000 0.000 0.304 156 V C -1.977 173.720 176.094 -0.661 0.000 1.054 156 V CA -0.657 61.322 62.300 -0.535 0.000 0.882 156 V CB 1.832 33.220 31.823 -0.725 0.000 1.002 156 V HN 0.786 nan 8.190 nan 0.000 0.424 157 L N 7.910 128.939 121.223 -0.323 0.000 2.282 157 L HA 0.694 5.034 4.340 0.000 0.000 0.288 157 L C -0.725 176.066 176.870 -0.132 0.000 1.033 157 L CA 0.253 54.968 54.840 -0.209 0.000 0.807 157 L CB 1.282 43.265 42.059 -0.127 0.000 1.209 157 L HN 0.615 nan 8.230 nan 0.000 0.423 158 I N 5.388 125.924 120.570 -0.056 0.000 2.362 158 I HA 0.384 4.554 4.170 0.000 0.000 0.289 158 I C -0.472 175.724 176.117 0.131 0.000 0.994 158 I CA -0.484 60.834 61.300 0.031 0.000 1.158 158 I CB 1.123 39.132 38.000 0.015 0.000 1.315 158 I HN 0.595 nan 8.210 nan 0.000 0.451 159 N N 6.571 125.341 118.700 0.117 0.000 2.392 159 N HA 0.382 5.122 4.740 0.000 0.000 0.283 159 N C -0.918 174.538 175.510 -0.090 0.000 1.003 159 N CA -0.583 52.455 53.050 -0.019 0.000 0.892 159 N CB 2.701 41.174 38.487 -0.023 0.000 1.193 159 N HN 0.514 nan 8.380 nan 0.000 0.487 160 R N 2.827 123.157 120.500 -0.283 0.000 2.393 160 R HA 0.301 4.641 4.340 0.000 0.000 0.315 160 R C -1.312 174.743 176.300 -0.408 0.000 0.952 160 R CA -0.501 55.457 56.100 -0.236 0.000 0.842 160 R CB 0.643 30.731 30.300 -0.354 0.000 1.163 160 R HN 0.477 nan 8.270 nan 0.000 0.450 161 Y N 4.551 124.878 120.300 0.044 0.000 2.402 161 Y HA 0.154 4.704 4.550 0.000 0.000 0.332 161 Y C 1.219 177.148 175.900 0.048 0.000 0.960 161 Y CA -0.667 57.462 58.100 0.048 0.000 1.228 161 Y CB 1.720 40.233 38.460 0.087 0.000 1.120 161 Y HN 0.591 nan 8.280 nan 0.000 0.491 162 K N 0.417 120.883 120.400 0.110 0.000 2.211 162 K HA -0.077 4.243 4.320 0.000 0.000 0.203 162 K C -0.508 176.158 176.600 0.110 0.000 1.050 162 K CA 1.783 58.119 56.287 0.082 0.000 0.945 162 K CB 0.096 32.613 32.500 0.028 0.000 0.732 162 K HN 0.744 nan 8.250 nan 0.000 0.451 163 D N -2.669 117.809 120.400 0.130 0.000 2.946 163 D HA 0.130 4.770 4.640 0.000 0.000 0.337 163 D C 0.673 177.050 176.300 0.128 0.000 1.332 163 D CA -0.265 53.802 54.000 0.111 0.000 0.935 163 D CB -0.068 40.779 40.800 0.078 0.000 1.440 163 D HN -0.116 nan 8.370 nan 0.000 0.540 164 G N -1.065 107.789 108.800 0.090 0.000 2.679 164 G HA2 -0.031 3.929 3.960 0.000 0.000 0.212 164 G HA3 -0.031 3.929 3.960 0.000 0.000 0.212 164 G C 1.080 176.043 174.900 0.105 0.000 1.137 164 G CA 1.141 46.289 45.100 0.080 0.000 0.787 164 G HN 0.554 nan 8.290 nan 0.000 0.534 165 S N -0.360 115.415 115.700 0.126 0.000 2.458 165 S HA 0.070 4.540 4.470 0.000 0.000 0.223 165 S C 0.462 175.235 174.600 0.288 0.000 1.019 165 S CA -0.174 58.121 58.200 0.159 0.000 0.937 165 S CB 0.223 63.493 63.200 0.116 0.000 0.788 165 S HN 0.119 nan 8.310 nan 0.000 0.511 166 D N 2.871 123.424 120.400 0.255 0.000 2.382 166 D HA 0.404 5.044 4.640 0.000 0.000 0.245 166 D C 0.369 176.949 176.300 0.467 0.000 1.120 166 D CA 0.476 54.649 54.000 0.289 0.000 0.890 166 D CB 0.512 41.451 40.800 0.232 0.000 1.201 166 D HN 0.694 nan 8.370 nan 0.000 0.433 167 H N -0.429 118.869 119.070 0.380 0.000 2.932 167 H HA 0.535 5.091 4.556 0.000 0.000 0.307 167 H C -1.419 174.156 175.328 0.413 0.000 1.391 167 H CA -0.933 55.319 56.048 0.339 0.000 1.130 167 H CB 0.723 30.575 29.762 0.150 0.000 1.836 167 H HN 0.374 nan 8.280 nan 0.000 0.522 168 I N 0.888 121.724 120.570 0.442 0.000 2.619 168 I HA 0.557 4.727 4.170 0.000 0.000 0.292 168 I C 0.219 176.529 176.117 0.322 0.000 1.100 168 I CA -0.614 60.889 61.300 0.339 0.000 1.043 168 I CB 1.982 40.230 38.000 0.413 0.000 1.239 168 I HN 0.877 nan 8.210 nan 0.000 0.420 169 G N 4.259 113.219 108.800 0.267 0.000 2.599 169 G HA2 0.185 4.145 3.960 0.000 0.000 0.264 169 G HA3 0.185 4.145 3.960 0.000 0.000 0.264 169 G C -0.560 174.498 174.900 0.263 0.000 1.200 169 G CA -0.411 44.825 45.100 0.226 0.000 0.896 169 G HN 0.730 nan 8.290 nan 0.000 0.536 170 E N 0.669 120.971 120.200 0.170 0.000 2.324 170 E HA 0.232 4.582 4.350 0.000 0.000 0.271 170 E C -0.075 176.699 176.600 0.290 0.000 1.028 170 E CA -0.009 56.475 56.400 0.140 0.000 0.890 170 E CB 0.237 29.949 29.700 0.020 0.000 1.004 170 E HN 0.695 nan 8.360 nan 0.000 0.431 171 H N 1.986 121.119 119.070 0.104 0.000 3.003 171 H HA 0.428 4.984 4.556 0.000 0.000 0.327 171 H C -0.989 174.229 175.328 -0.184 0.000 1.353 171 H CA -1.142 54.974 56.048 0.113 0.000 1.142 171 H CB 0.636 30.404 29.762 0.011 0.000 1.864 171 H HN 0.389 nan 8.280 nan 0.000 0.529 172 R N 0.298 120.660 120.500 -0.230 0.000 2.598 172 R HA 0.257 4.597 4.340 0.000 0.000 0.279 172 R C -0.905 175.435 176.300 0.068 0.000 0.984 172 R CA -0.869 55.078 56.100 -0.254 0.000 0.999 172 R CB 0.865 30.945 30.300 -0.367 0.000 1.114 172 R HN 0.490 nan 8.270 nan 0.000 0.493 173 D N 2.368 122.891 120.400 0.205 0.000 2.563 173 D HA 0.053 4.693 4.640 0.000 0.000 0.222 173 D C -0.394 176.003 176.300 0.162 0.000 1.145 173 D CA 0.130 54.294 54.000 0.273 0.000 1.001 173 D CB 0.509 41.533 40.800 0.373 0.000 1.049 173 D HN 0.451 nan 8.370 nan 0.000 0.515 174 D N -0.374 120.083 120.400 0.095 0.000 2.891 174 D HA 0.030 4.670 4.640 0.000 0.000 0.332 174 D C 0.095 176.414 176.300 0.032 0.000 1.369 174 D CA -0.525 53.506 54.000 0.053 0.000 0.827 174 D CB -0.951 39.851 40.800 0.004 0.000 1.141 174 D HN 0.003 nan 8.370 nan 0.000 0.464 175 C N 0.916 120.236 119.300 0.034 0.000 2.703 175 C HA 0.117 4.577 4.460 0.000 0.000 0.411 175 C C 2.130 177.120 174.990 -0.001 0.000 1.290 175 C CA -0.456 58.559 59.018 -0.006 0.000 2.054 175 C CB 0.616 28.331 27.740 -0.041 0.000 2.732 175 C HN 0.380 nan 8.230 nan 0.000 0.650 176 R N 1.752 122.243 120.500 -0.016 0.000 2.096 176 R HA -0.096 4.244 4.340 0.000 0.000 0.235 176 R C 1.991 178.288 176.300 -0.006 0.000 1.127 176 R CA 1.407 57.501 56.100 -0.010 0.000 0.968 176 R CB -0.354 29.936 30.300 -0.017 0.000 0.861 176 R HN 0.836 nan 8.270 nan 0.000 0.440 177 E N 0.935 121.126 120.200 -0.015 0.000 2.427 177 E HA -0.055 4.295 4.350 0.000 0.000 0.196 177 E C 0.594 177.200 176.600 0.010 0.000 1.028 177 E CA 0.207 56.602 56.400 -0.008 0.000 0.864 177 E CB -0.206 29.478 29.700 -0.026 0.000 0.813 177 E HN 0.249 nan 8.360 nan 0.000 0.514 178 L N 2.018 123.257 121.223 0.027 0.000 2.367 178 L HA 0.213 4.553 4.340 0.000 0.000 0.275 178 L C 0.481 177.379 176.870 0.046 0.000 1.129 178 L CA -0.476 54.400 54.840 0.059 0.000 0.839 178 L CB 0.923 43.037 42.059 0.091 0.000 1.133 178 L HN 0.037 nan 8.230 nan 0.000 0.453 179 A N 7.044 129.895 122.820 0.051 0.000 2.540 179 A HA 0.265 4.585 4.320 0.000 0.000 0.239 179 A C -2.099 175.492 177.584 0.011 0.000 1.061 179 A CA -0.948 51.105 52.037 0.028 0.000 0.758 179 A CB -0.572 18.446 19.000 0.030 0.000 0.991 179 A HN 0.472 nan 8.150 nan 0.000 0.502 180 P HA 0.188 nan 4.420 nan 0.000 0.266 180 P C 0.763 177.989 177.300 -0.123 0.000 1.215 180 P CA 1.415 64.477 63.100 -0.064 0.000 0.763 180 P CB 0.479 32.138 31.700 -0.068 0.000 0.806 181 G N 2.568 111.259 108.800 -0.182 0.000 2.160 181 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 181 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 181 G C 0.173 175.049 174.900 -0.040 0.000 1.008 181 G CA 0.230 45.184 45.100 -0.245 0.000 0.724 181 G HN 0.834 nan 8.290 nan 0.000 0.514 182 S N 0.748 116.461 115.700 0.021 0.000 2.499 182 S HA 0.721 5.191 4.470 0.000 0.000 0.279 182 S C -1.398 173.277 174.600 0.124 0.000 1.219 182 S CA -1.039 57.192 58.200 0.052 0.000 1.062 182 S CB 2.379 65.614 63.200 0.059 0.000 0.978 182 S HN 0.351 nan 8.310 nan 0.000 0.489 183 P HA 0.377 nan 4.420 nan 0.000 0.272 183 P C -0.834 176.662 177.300 0.327 0.000 1.230 183 P CA -0.473 62.745 63.100 0.197 0.000 0.788 183 P CB 0.465 32.261 31.700 0.161 0.000 0.949 184 I N 0.523 121.280 120.570 0.311 0.000 2.465 184 I HA 0.466 4.636 4.170 0.000 0.000 0.291 184 I C 0.017 176.294 176.117 0.266 0.000 1.014 184 I CA -0.937 60.563 61.300 0.332 0.000 1.093 184 I CB 1.951 40.104 38.000 0.255 0.000 1.267 184 I HN 0.299 nan 8.210 nan 0.000 0.431 185 A N 4.247 127.189 122.820 0.203 0.000 2.258 185 A HA 0.611 4.931 4.320 0.000 0.000 0.316 185 A C -0.291 177.366 177.584 0.121 0.000 1.279 185 A CA -0.387 51.708 52.037 0.097 0.000 0.876 185 A CB 1.016 19.922 19.000 -0.155 0.000 1.170 185 A HN 0.582 nan 8.150 nan 0.000 0.520 186 S N 2.693 118.435 115.700 0.071 0.000 2.448 186 S HA 0.554 5.024 4.470 0.000 0.000 0.320 186 S C -0.672 173.928 174.600 -0.001 0.000 1.071 186 S CA -0.402 57.807 58.200 0.016 0.000 1.113 186 S CB 0.172 63.307 63.200 -0.108 0.000 0.972 186 S HN 0.670 nan 8.310 nan 0.000 0.465 187 V N 4.859 124.808 119.914 0.058 0.000 2.417 187 V HA 0.575 4.695 4.120 0.000 0.000 0.291 187 V C -0.008 176.029 176.094 -0.095 0.000 1.024 187 V CA -0.670 61.626 62.300 -0.006 0.000 0.861 187 V CB 1.698 33.652 31.823 0.219 0.000 0.985 187 V HN 0.860 nan 8.190 nan 0.000 0.436 188 S N 4.187 119.697 115.700 -0.316 0.000 2.503 188 S HA 0.873 5.343 4.470 0.000 0.000 0.301 188 S C -1.013 173.276 174.600 -0.518 0.000 1.087 188 S CA -0.368 57.702 58.200 -0.217 0.000 1.042 188 S CB 1.329 64.478 63.200 -0.087 0.000 1.043 188 S HN 0.466 nan 8.310 nan 0.000 0.489 189 F N 0.488 120.595 119.950 0.261 0.000 2.599 189 F HA 0.758 5.285 4.527 0.000 0.000 0.311 189 F C 0.889 176.890 175.800 0.334 0.000 1.076 189 F CA 0.180 58.417 58.000 0.395 0.000 0.937 189 F CB 1.753 41.023 39.000 0.450 0.000 1.282 189 F HN 0.890 nan 8.300 nan 0.000 0.460 190 G N 0.919 109.894 108.800 0.292 0.000 2.520 190 G HA2 0.156 4.116 3.960 0.000 0.000 0.248 190 G HA3 0.156 4.116 3.960 0.000 0.000 0.248 190 G C -0.425 174.341 174.900 -0.224 0.000 1.161 190 G CA -0.377 44.477 45.100 -0.410 0.000 0.946 190 G HN 1.320 nan 8.290 nan 0.000 0.565 191 A N -0.126 122.627 122.820 -0.112 0.000 2.462 191 A HA 0.627 4.947 4.320 0.000 0.000 0.243 191 A C 0.982 178.564 177.584 -0.003 0.000 1.076 191 A CA 1.508 53.508 52.037 -0.060 0.000 0.773 191 A CB 0.469 19.459 19.000 -0.017 0.000 1.010 191 A HN 2.175 nan 8.150 nan 0.000 0.493 192 S N 1.581 117.277 115.700 -0.007 0.000 2.531 192 S HA 0.397 4.867 4.470 0.000 0.000 0.279 192 S C -0.031 174.568 174.600 -0.002 0.000 1.305 192 S CA -0.342 57.864 58.200 0.010 0.000 1.058 192 S CB -0.117 63.089 63.200 0.010 0.000 0.899 192 S HN 0.630 nan 8.310 nan 0.000 0.493 193 R N 3.029 123.525 120.500 -0.006 0.000 2.744 193 R HA 0.346 4.686 4.340 0.000 0.000 0.279 193 R C -1.348 174.951 176.300 -0.002 0.000 0.977 193 R CA -0.815 55.272 56.100 -0.022 0.000 0.906 193 R CB 1.224 31.480 30.300 -0.073 0.000 1.197 193 R HN 0.633 nan 8.270 nan 0.000 0.463 194 D N 1.826 122.226 120.400 -0.001 0.000 2.390 194 D HA 0.132 4.772 4.640 0.000 0.000 0.249 194 D C -0.575 175.764 176.300 0.065 0.000 1.144 194 D CA 0.466 54.476 54.000 0.017 0.000 0.880 194 D CB 0.629 41.425 40.800 -0.006 0.000 1.182 194 D HN 0.179 nan 8.370 nan 0.000 0.451 195 F N 2.413 122.291 119.950 -0.120 0.000 2.467 195 F HA 0.361 4.888 4.527 0.000 0.000 0.336 195 F C -0.932 174.748 175.800 -0.200 0.000 1.123 195 F CA -0.746 57.153 58.000 -0.168 0.000 0.964 195 F CB 1.287 40.166 39.000 -0.202 0.000 1.136 195 F HN -0.001 nan 8.300 nan 0.000 0.447 196 V N 6.800 126.326 119.914 -0.648 0.000 2.448 196 V HA 0.373 4.493 4.120 0.000 0.000 0.295 196 V C -0.896 174.926 176.094 -0.452 0.000 1.025 196 V CA -0.712 61.363 62.300 -0.374 0.000 0.859 196 V CB 1.394 33.117 31.823 -0.167 0.000 0.988 196 V HN 0.515 nan 8.190 nan 0.000 0.431 197 F N 4.304 124.248 119.950 -0.011 0.000 2.404 197 F HA 0.641 5.168 4.527 0.000 0.000 0.354 197 F C 0.662 176.741 175.800 0.465 0.000 1.122 197 F CA -0.510 57.618 58.000 0.214 0.000 1.080 197 F CB 1.316 40.391 39.000 0.125 0.000 1.131 197 F HN 0.278 nan 8.300 nan 0.000 0.471 198 R N 1.710 122.603 120.500 0.654 0.000 2.562 198 R HA 0.252 4.592 4.340 0.000 0.000 0.298 198 R C -0.618 175.768 176.300 0.143 0.000 0.961 198 R CA -0.945 55.392 56.100 0.396 0.000 0.881 198 R CB 1.704 32.102 30.300 0.164 0.000 1.159 198 R HN 0.610 nan 8.270 nan 0.000 0.450 199 H N 3.751 122.497 119.070 -0.540 0.000 2.683 199 H HA 0.003 4.559 4.556 0.000 0.000 0.339 199 H C 0.665 175.801 175.328 -0.321 0.000 1.081 199 H CA 0.470 55.935 56.048 -0.971 0.000 1.432 199 H CB 1.293 30.302 29.762 -1.254 0.000 1.462 199 H HN 0.657 nan 8.280 nan 0.000 0.557 200 K N 3.258 123.304 120.400 -0.591 0.000 2.103 200 K HA -0.143 4.177 4.320 0.000 0.000 0.207 200 K C 0.430 176.971 176.600 -0.097 0.000 1.048 200 K CA 1.842 58.045 56.287 -0.139 0.000 0.930 200 K CB 0.188 32.673 32.500 -0.025 0.000 0.716 200 K HN 0.430 nan 8.250 nan 0.000 0.444 201 D N 1.047 121.417 120.400 -0.051 0.000 2.355 201 D HA -0.051 4.589 4.640 0.000 0.000 0.218 201 D C 1.146 177.491 176.300 0.074 0.000 1.004 201 D CA 1.066 55.120 54.000 0.091 0.000 0.880 201 D CB 0.422 41.334 40.800 0.187 0.000 0.911 201 D HN 0.452 nan 8.370 nan 0.000 0.528 202 S N -0.622 115.119 115.700 0.067 0.000 2.575 202 S HA 0.249 4.719 4.470 0.000 0.000 0.237 202 S C 0.656 175.242 174.600 -0.023 0.000 0.975 202 S CA -0.635 57.570 58.200 0.008 0.000 0.960 202 S CB 0.562 63.755 63.200 -0.011 0.000 0.822 202 S HN -0.061 nan 8.310 nan 0.000 0.472 203 R N 0.593 121.067 120.500 -0.043 0.000 2.732 203 R HA 0.755 5.095 4.340 0.000 0.000 0.278 203 R C 0.563 176.827 176.300 -0.059 0.000 0.976 203 R CA 0.222 56.279 56.100 -0.073 0.000 0.963 203 R CB 1.468 31.681 30.300 -0.146 0.000 1.150 203 R HN 0.396 nan 8.270 nan 0.000 0.478 204 G N 1.197 109.961 108.800 -0.059 0.000 2.631 204 G HA2 -0.267 3.693 3.960 0.000 0.000 0.504 204 G HA3 -0.267 3.693 3.960 0.000 0.000 0.504 204 G C 0.399 175.279 174.900 -0.033 0.000 1.306 204 G CA -0.165 44.907 45.100 -0.047 0.000 0.897 204 G HN 0.635 nan 8.290 nan 0.000 0.520 205 K N -0.531 119.853 120.400 -0.027 0.000 1.990 205 K HA -0.115 4.205 4.320 0.000 0.000 0.225 205 K C 1.386 177.976 176.600 -0.016 0.000 1.053 205 K CA 2.224 58.499 56.287 -0.020 0.000 0.982 205 K CB -0.707 31.784 32.500 -0.016 0.000 0.734 205 K HN 1.562 nan 8.250 nan 0.000 0.448 206 S N 2.435 118.127 115.700 -0.013 0.000 2.594 206 S HA 0.391 4.861 4.470 0.000 0.000 0.322 206 S C -2.378 172.216 174.600 -0.009 0.000 1.085 206 S CA -1.541 56.653 58.200 -0.010 0.000 1.116 206 S CB 1.412 64.607 63.200 -0.007 0.000 0.979 206 S HN 0.150 nan 8.310 nan 0.000 0.465 207 P HA 0.280 nan 4.420 nan 0.000 0.278 207 P C 0.785 178.082 177.300 -0.004 0.000 1.238 207 P CA -0.584 62.511 63.100 -0.008 0.000 0.794 207 P CB 1.370 33.063 31.700 -0.010 0.000 0.955 208 S N 2.161 117.863 115.700 0.003 0.000 2.496 208 S HA 0.070 4.540 4.470 0.000 0.000 0.224 208 S C 0.744 175.341 174.600 -0.005 0.000 0.996 208 S CA 0.007 58.209 58.200 0.003 0.000 0.927 208 S CB -0.046 63.161 63.200 0.011 0.000 0.774 208 S HN 0.460 nan 8.310 nan 0.000 0.524 209 R N 0.075 120.570 120.500 -0.008 0.000 2.744 209 R HA 0.497 4.837 4.340 0.000 0.000 0.279 209 R C -0.729 175.545 176.300 -0.042 0.000 0.977 209 R CA -0.683 55.394 56.100 -0.038 0.000 0.906 209 R CB 1.430 31.685 30.300 -0.075 0.000 1.197 209 R HN 0.071 nan 8.270 nan 0.000 0.463 210 R N 1.240 121.709 120.500 -0.051 0.000 3.311 210 R HA 0.214 4.554 4.340 0.000 0.000 0.332 210 R C -0.403 175.873 176.300 -0.040 0.000 1.317 210 R CA -0.223 55.856 56.100 -0.034 0.000 1.192 210 R CB 0.688 30.976 30.300 -0.020 0.000 1.454 210 R HN 0.214 nan 8.270 nan 0.000 0.605 211 V N 1.790 121.654 119.914 -0.083 0.000 2.521 211 V HA 0.140 4.260 4.120 0.000 0.000 0.286 211 V C 0.945 177.063 176.094 0.040 0.000 1.034 211 V CA -0.472 61.785 62.300 -0.071 0.000 1.045 211 V CB 1.026 32.684 31.823 -0.274 0.000 0.974 211 V HN 0.431 nan 8.190 nan 0.000 0.480 212 A N 5.416 128.302 122.820 0.109 0.000 2.498 212 A HA 0.422 4.742 4.320 0.000 0.000 0.239 212 A C 0.171 177.911 177.584 0.260 0.000 1.068 212 A CA -0.234 51.889 52.037 0.143 0.000 0.766 212 A CB 0.154 19.222 19.000 0.114 0.000 1.003 212 A HN 0.707 nan 8.150 nan 0.000 0.497 213 V N 2.416 122.456 119.914 0.210 0.000 2.740 213 V HA 0.160 4.280 4.120 0.000 0.000 0.303 213 V C 0.318 176.561 176.094 0.250 0.000 1.054 213 V CA 0.037 62.497 62.300 0.267 0.000 1.106 213 V CB 1.113 33.030 31.823 0.157 0.000 0.957 213 V HN 0.557 nan 8.190 nan 0.000 0.486 214 V N 6.421 126.517 119.914 0.303 0.000 2.378 214 V HA 0.467 4.587 4.120 0.000 0.000 0.288 214 V C 0.150 176.343 176.094 0.166 0.000 1.016 214 V CA -0.636 61.782 62.300 0.196 0.000 0.840 214 V CB 1.338 33.234 31.823 0.122 0.000 0.994 214 V HN 0.817 nan 8.190 nan 0.000 0.431 215 R N 4.441 124.996 120.500 0.091 0.000 2.532 215 R HA 0.788 5.128 4.340 0.000 0.000 0.295 215 R C -1.207 175.109 176.300 0.025 0.000 0.968 215 R CA -0.677 55.448 56.100 0.042 0.000 0.916 215 R CB 2.181 32.495 30.300 0.022 0.000 1.124 215 R HN 0.555 nan 8.270 nan 0.000 0.463 216 L N 4.133 125.365 121.223 0.014 0.000 2.516 216 L HA 0.444 4.784 4.340 0.000 0.000 0.267 216 L C -2.644 174.195 176.870 -0.051 0.000 0.957 216 L CA -2.165 52.651 54.840 -0.040 0.000 0.860 216 L CB 2.999 45.060 42.059 0.002 0.000 1.265 216 L HN 0.413 nan 8.230 nan 0.000 0.403 217 P HA 0.245 nan 4.420 nan 0.000 0.282 217 P C -0.973 176.259 177.300 -0.114 0.000 1.262 217 P CA -0.035 63.018 63.100 -0.079 0.000 0.773 217 P CB 0.654 32.312 31.700 -0.069 0.000 0.879 218 L N 2.754 123.963 121.223 -0.024 0.000 2.255 218 L HA 0.530 4.870 4.340 0.000 0.000 0.289 218 L C 0.885 177.804 176.870 0.081 0.000 1.046 218 L CA -0.727 54.147 54.840 0.055 0.000 0.816 218 L CB 0.758 42.813 42.059 -0.007 0.000 1.197 218 L HN 0.364 nan 8.230 nan 0.000 0.427 219 A N 2.133 125.051 122.820 0.164 0.000 2.287 219 A HA 0.229 4.550 4.320 0.000 0.000 0.273 219 A C -0.227 177.397 177.584 0.068 0.000 1.091 219 A CA -0.424 51.680 52.037 0.111 0.000 0.817 219 A CB 0.139 19.220 19.000 0.136 0.000 1.069 219 A HN 0.741 nan 8.150 nan 0.000 0.492 220 H N -0.059 118.994 119.070 -0.028 0.000 3.157 220 H HA 0.299 4.855 4.556 0.000 0.000 0.299 220 H C 1.399 176.690 175.328 -0.063 0.000 0.961 220 H CA 1.322 57.347 56.048 -0.039 0.000 1.428 220 H CB -0.097 29.658 29.762 -0.012 0.000 1.459 220 H HN 1.507 nan 8.280 nan 0.000 0.566 221 G N 3.647 112.172 108.800 -0.458 0.000 2.143 221 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 221 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 221 G C 0.332 175.032 174.900 -0.333 0.000 0.991 221 G CA 0.550 45.414 45.100 -0.393 0.000 0.689 221 G HN 1.032 nan 8.290 nan 0.000 0.522 222 S N -1.062 114.422 115.700 -0.360 0.000 2.672 222 S HA 0.830 5.300 4.470 0.000 0.000 0.276 222 S C -0.325 174.031 174.600 -0.406 0.000 1.207 222 S CA -0.477 57.473 58.200 -0.416 0.000 1.002 222 S CB 2.506 65.510 63.200 -0.326 0.000 0.998 222 S HN 1.509 nan 8.310 nan 0.000 0.542 223 L N 1.461 122.385 121.223 -0.497 0.000 2.376 223 L HA 0.710 5.050 4.340 0.000 0.000 0.275 223 L C -1.467 175.276 176.870 -0.212 0.000 0.987 223 L CA -0.853 53.810 54.840 -0.294 0.000 0.828 223 L CB 1.591 43.497 42.059 -0.256 0.000 1.249 223 L HN 0.819 nan 8.230 nan 0.000 0.409 224 L N 5.931 127.133 121.223 -0.034 0.000 2.287 224 L HA 0.617 4.957 4.340 0.000 0.000 0.287 224 L C -0.899 176.051 176.870 0.133 0.000 1.022 224 L CA -0.212 54.690 54.840 0.104 0.000 0.814 224 L CB 1.290 43.380 42.059 0.052 0.000 1.217 224 L HN 0.598 nan 8.230 nan 0.000 0.420 225 M N 6.378 126.110 119.600 0.220 0.000 2.108 225 M HA 0.364 4.844 4.480 0.000 0.000 0.354 225 M C -0.740 175.660 176.300 0.166 0.000 1.229 225 M CA 0.010 55.426 55.300 0.192 0.000 1.081 225 M CB 1.187 33.886 32.600 0.165 0.000 1.606 225 M HN 0.606 nan 8.290 nan 0.000 0.467 226 M N 4.238 123.937 119.600 0.165 0.000 2.055 226 M HA 0.297 4.777 4.480 0.000 0.000 0.346 226 M C -0.266 176.118 176.300 0.140 0.000 1.074 226 M CA -0.385 55.009 55.300 0.157 0.000 1.009 226 M CB 0.545 33.261 32.600 0.193 0.000 1.423 226 M HN 0.452 nan 8.290 nan 0.000 0.410 227 N N 0.738 119.495 118.700 0.094 0.000 2.493 227 N HA 0.173 4.913 4.740 0.000 0.000 0.275 227 N C -0.555 175.022 175.510 0.111 0.000 1.186 227 N CA -0.458 52.650 53.050 0.096 0.000 0.978 227 N CB 0.630 39.145 38.487 0.047 0.000 1.184 227 N HN 0.549 nan 8.380 nan 0.000 0.487 228 H N 1.272 120.370 119.070 0.047 0.000 2.815 228 H HA 0.130 4.686 4.556 0.000 0.000 0.350 228 H C -1.711 173.646 175.328 0.048 0.000 1.080 228 H CA -0.716 55.363 56.048 0.052 0.000 1.433 228 H CB 0.714 30.501 29.762 0.043 0.000 1.432 228 H HN 0.362 nan 8.280 nan 0.000 0.592 229 P HA 0.132 nan 4.420 nan 0.000 0.257 229 P C 0.585 177.815 177.300 -0.116 0.000 1.737 229 P CA -0.189 62.516 63.100 -0.660 0.000 1.130 229 P CB 0.412 31.724 31.700 -0.646 0.000 1.572 230 T N 0.767 115.302 114.554 -0.032 0.000 2.620 230 T HA -0.223 4.127 4.350 0.000 0.000 0.267 230 T C 1.479 176.262 174.700 0.138 0.000 1.044 230 T CA 2.224 64.331 62.100 0.013 0.000 1.161 230 T CB -0.785 68.031 68.868 -0.087 0.000 0.862 230 T HN 0.330 nan 8.240 nan 0.000 0.438 231 N N -0.006 118.766 118.700 0.119 0.000 2.571 231 N HA 0.004 4.744 4.740 0.000 0.000 0.189 231 N C 1.612 177.110 175.510 -0.020 0.000 1.154 231 N CA 0.710 53.832 53.050 0.120 0.000 0.907 231 N CB 0.053 38.644 38.487 0.172 0.000 0.977 231 N HN 0.373 nan 8.380 nan 0.000 0.449 232 T N -1.099 113.398 114.554 -0.095 0.000 2.937 232 T HA 0.010 4.360 4.350 0.000 0.000 0.260 232 T C 1.075 175.498 174.700 -0.461 0.000 1.051 232 T CA 0.880 62.796 62.100 -0.306 0.000 1.141 232 T CB 0.006 68.609 68.868 -0.442 0.000 0.879 232 T HN 0.396 nan 8.240 nan 0.000 0.459 233 H N -2.088 116.951 119.070 -0.052 0.000 2.855 233 H HA 0.205 4.761 4.556 0.000 0.000 0.259 233 H C -0.397 174.697 175.328 -0.390 0.000 0.972 233 H CA -0.108 55.805 56.048 -0.224 0.000 1.213 233 H CB 0.521 30.222 29.762 -0.101 0.000 1.451 233 H HN 0.307 nan 8.280 nan 0.000 0.484 234 W N 1.099 122.369 121.300 -0.049 0.000 2.587 234 W HA 0.367 5.027 4.660 0.000 0.000 0.324 234 W C -0.742 175.812 176.519 0.058 0.000 1.040 234 W CA -0.817 56.568 57.345 0.066 0.000 1.222 234 W CB 0.541 30.053 29.460 0.086 0.000 1.381 234 W HN -0.097 nan 8.180 nan 0.000 0.483 235 Y N 3.638 124.089 120.300 0.252 0.000 2.301 235 Y HA 0.261 4.811 4.550 0.000 0.000 0.325 235 Y C 1.142 177.137 175.900 0.158 0.000 1.203 235 Y CA -0.199 57.951 58.100 0.083 0.000 1.255 235 Y CB 0.876 39.325 38.460 -0.017 0.000 1.232 235 Y HN 0.352 nan 8.280 nan 0.000 0.501 236 H N -0.764 118.320 119.070 0.023 0.000 2.797 236 H HA 0.843 5.399 4.556 0.000 0.000 0.372 236 H C -1.220 173.900 175.328 -0.346 0.000 1.168 236 H CA -1.083 54.754 56.048 -0.352 0.000 1.163 236 H CB 1.916 31.301 29.762 -0.628 0.000 1.778 236 H HN 0.589 nan 8.280 nan 0.000 0.551 237 S N 1.170 116.640 115.700 -0.383 0.000 2.588 237 S HA 0.444 4.914 4.470 0.000 0.000 0.269 237 S C -1.538 172.961 174.600 -0.170 0.000 1.157 237 S CA -1.072 57.053 58.200 -0.125 0.000 0.824 237 S CB 2.099 65.280 63.200 -0.032 0.000 1.126 237 S HN 0.526 nan 8.310 nan 0.000 0.464 238 L N 2.332 123.584 121.223 0.048 0.000 2.366 238 L HA 0.576 4.916 4.340 0.000 0.000 0.266 238 L C -2.550 174.347 176.870 0.045 0.000 1.010 238 L CA -1.700 53.155 54.840 0.025 0.000 0.879 238 L CB 1.536 43.571 42.059 -0.040 0.000 1.228 238 L HN 0.542 nan 8.230 nan 0.000 0.439 239 P HA 0.097 nan 4.420 nan 0.000 0.274 239 P C -0.328 176.963 177.300 -0.015 0.000 1.246 239 P CA -0.246 62.844 63.100 -0.016 0.000 0.795 239 P CB 0.879 32.552 31.700 -0.045 0.000 1.006 240 V N 3.010 122.878 119.914 -0.078 0.000 2.617 240 V HA -0.014 4.106 4.120 0.000 0.000 0.304 240 V C 1.196 177.275 176.094 -0.026 0.000 1.040 240 V CA 0.742 63.010 62.300 -0.054 0.000 1.149 240 V CB -0.808 30.931 31.823 -0.140 0.000 0.914 240 V HN 0.445 nan 8.190 nan 0.000 0.487 241 R N 4.348 124.849 120.500 0.002 0.000 2.487 241 R HA 0.279 4.619 4.340 0.000 0.000 0.288 241 R C 0.634 176.940 176.300 0.011 0.000 1.394 241 R CA -0.630 55.469 56.100 -0.000 0.000 1.155 241 R CB 1.261 31.560 30.300 -0.002 0.000 1.156 241 R HN 0.559 nan 8.270 nan 0.000 0.553 242 K N 1.152 121.555 120.400 0.005 0.000 2.360 242 K HA -0.082 4.238 4.320 0.000 0.000 0.201 242 K C 0.832 177.440 176.600 0.013 0.000 1.046 242 K CA 1.041 57.336 56.287 0.012 0.000 0.945 242 K CB 0.405 32.909 32.500 0.005 0.000 0.750 242 K HN 0.324 nan 8.250 nan 0.000 0.464 243 K N 0.345 120.750 120.400 0.008 0.000 2.361 243 K HA 0.063 4.383 4.320 0.000 0.000 0.196 243 K C 0.365 176.970 176.600 0.009 0.000 1.039 243 K CA 0.044 56.335 56.287 0.007 0.000 1.001 243 K CB 0.507 33.008 32.500 0.002 0.000 0.795 243 K HN -0.170 nan 8.250 nan 0.000 0.495 244 V N 2.755 122.677 119.914 0.013 0.000 2.427 244 V HA 0.035 4.155 4.120 0.000 0.000 0.268 244 V C 1.044 177.154 176.094 0.026 0.000 1.046 244 V CA 0.230 62.539 62.300 0.016 0.000 0.970 244 V CB 0.877 32.710 31.823 0.017 0.000 1.001 244 V HN 0.231 nan 8.190 nan 0.000 0.476 245 L N 3.924 125.158 121.223 0.020 0.000 2.556 245 L HA 0.403 4.743 4.340 0.000 0.000 0.226 245 L C 1.201 178.091 176.870 0.033 0.000 1.089 245 L CA 0.334 55.190 54.840 0.026 0.000 0.864 245 L CB 0.097 42.166 42.059 0.017 0.000 1.067 245 L HN 0.699 nan 8.230 nan 0.000 0.477 246 A N 0.797 123.633 122.820 0.026 0.000 2.306 246 A HA 0.657 4.977 4.320 0.000 0.000 0.330 246 A C -2.382 175.246 177.584 0.072 0.000 1.146 246 A CA -1.487 50.568 52.037 0.030 0.000 0.827 246 A CB 0.226 19.210 19.000 -0.027 0.000 1.178 246 A HN -0.160 nan 8.150 nan 0.000 0.490 247 P HA 0.302 nan 4.420 nan 0.000 0.272 247 P C -0.779 176.667 177.300 0.243 0.000 1.230 247 P CA -0.226 62.997 63.100 0.205 0.000 0.788 247 P CB 0.708 32.569 31.700 0.269 0.000 0.949 248 R N 0.709 121.397 120.500 0.312 0.000 2.621 248 R HA 0.546 4.886 4.340 0.000 0.000 0.284 248 R C -1.822 174.745 176.300 0.444 0.000 0.998 248 R CA -0.820 55.494 56.100 0.356 0.000 0.895 248 R CB 1.692 32.147 30.300 0.259 0.000 1.195 248 R HN 0.222 nan 8.270 nan 0.000 0.450 249 V N 3.844 124.051 119.914 0.490 0.000 2.409 249 V HA 0.334 4.454 4.120 0.000 0.000 0.291 249 V C -0.631 175.712 176.094 0.415 0.000 1.020 249 V CA -0.875 61.681 62.300 0.427 0.000 0.848 249 V CB 1.439 33.496 31.823 0.391 0.000 0.990 249 V HN 0.795 nan 8.190 nan 0.000 0.430 250 N N 4.333 123.241 118.700 0.346 0.000 2.372 250 N HA 0.671 5.411 4.740 0.000 0.000 0.291 250 N C -1.451 174.158 175.510 0.165 0.000 1.024 250 N CA -0.470 52.735 53.050 0.259 0.000 0.873 250 N CB 1.474 40.127 38.487 0.277 0.000 1.206 250 N HN 0.462 nan 8.380 nan 0.000 0.486 251 L N 2.465 123.751 121.223 0.106 0.000 2.298 251 L HA 0.423 4.763 4.340 0.000 0.000 0.284 251 L C -0.029 176.758 176.870 -0.138 0.000 1.013 251 L CA -0.635 54.151 54.840 -0.091 0.000 0.824 251 L CB 1.414 43.403 42.059 -0.115 0.000 1.221 251 L HN 0.676 nan 8.230 nan 0.000 0.418 252 T N -0.181 114.268 114.554 -0.176 0.000 2.874 252 T HA 0.576 4.926 4.350 0.000 0.000 0.321 252 T C -0.162 174.464 174.700 -0.123 0.000 1.075 252 T CA -0.442 61.618 62.100 -0.067 0.000 0.966 252 T CB -0.348 68.562 68.868 0.070 0.000 1.001 252 T HN 0.054 nan 8.240 nan 0.000 0.476 253 F N 2.757 122.683 119.950 -0.040 0.000 2.443 253 F HA 0.546 5.073 4.527 0.000 0.000 0.353 253 F C 1.365 177.260 175.800 0.158 0.000 1.101 253 F CA -0.487 57.464 58.000 -0.081 0.000 1.226 253 F CB 0.837 39.437 39.000 -0.667 0.000 1.140 253 F HN 0.405 nan 8.300 nan 0.000 0.557 254 R N 1.360 122.238 120.500 0.630 0.000 2.836 254 R HA 0.450 4.790 4.340 0.000 0.000 0.269 254 R C -1.333 175.337 176.300 0.617 0.000 1.010 254 R CA -1.376 55.091 56.100 0.611 0.000 0.930 254 R CB 2.193 32.735 30.300 0.403 0.000 1.218 254 R HN 0.436 nan 8.270 nan 0.000 0.473 255 K N 2.206 122.842 120.400 0.394 0.000 2.293 255 K HA 0.363 4.683 4.320 0.000 0.000 0.267 255 K C -0.798 175.903 176.600 0.167 0.000 1.010 255 K CA -0.450 55.987 56.287 0.250 0.000 0.875 255 K CB 0.705 33.272 32.500 0.112 0.000 1.106 255 K HN 0.355 nan 8.250 nan 0.000 0.450 256 I N 5.514 126.175 120.570 0.153 0.000 2.441 256 I HA 0.271 4.441 4.170 0.000 0.000 0.295 256 I C 0.114 176.275 176.117 0.073 0.000 0.994 256 I CA -0.959 60.378 61.300 0.062 0.000 1.144 256 I CB 1.409 39.374 38.000 -0.058 0.000 1.314 256 I HN 0.604 nan 8.210 nan 0.000 0.445 257 L N 5.263 126.514 121.223 0.046 0.000 2.417 257 L HA 0.286 4.626 4.340 0.000 0.000 0.268 257 L C 0.539 177.438 176.870 0.049 0.000 1.158 257 L CA -0.338 54.528 54.840 0.044 0.000 0.819 257 L CB 0.335 42.410 42.059 0.028 0.000 1.112 257 L HN 0.340 nan 8.230 nan 0.000 0.458 258 L N 0.000 121.255 121.223 0.054 0.000 2.949 258 L HA 0.000 4.340 4.340 0.000 0.000 0.249 258 L CA 0.000 54.875 54.840 0.058 0.000 0.813 258 L CB 0.000 42.094 42.059 0.058 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502