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 2ahi_1_A DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD SDGLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENLRKKG 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.594 174.600 -0.009 0.000 1.055 95 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 95 S CB 0.000 nan 63.200 nan 0.000 0.593 96 S N -0.651 115.043 115.700 -0.010 0.000 2.549 96 S HA 0.397 4.868 4.470 0.002 0.000 0.225 96 S C 0.405 174.995 174.600 -0.016 0.000 1.039 96 S CA 0.627 58.816 58.200 -0.019 0.000 0.942 96 S CB -0.282 62.901 63.200 -0.028 0.000 0.881 96 S HN 1.206 nan 8.310 nan 0.000 0.503 97 V N 4.603 124.514 119.914 -0.005 0.000 2.584 97 V HA 0.166 4.288 4.120 0.002 0.000 0.303 97 V C -2.079 174.014 176.094 -0.002 0.000 1.035 97 V CA -0.923 61.377 62.300 0.001 0.000 1.172 97 V CB -0.598 31.232 31.823 0.012 0.000 0.896 97 V HN 0.332 nan 8.190 nan 0.000 0.486 98 P HA 0.135 nan 4.420 nan 0.000 0.271 98 P C -0.110 177.198 177.300 0.013 0.000 1.218 98 P CA -0.045 63.056 63.100 0.001 0.000 0.780 98 P CB 0.498 32.196 31.700 -0.004 0.000 0.901 99 S N 1.177 116.892 115.700 0.026 0.000 2.562 99 S HA 0.011 4.482 4.470 0.002 0.000 0.281 99 S C 0.939 175.572 174.600 0.055 0.000 1.333 99 S CA -0.239 57.984 58.200 0.038 0.000 1.052 99 S CB 0.039 63.266 63.200 0.044 0.000 0.884 99 S HN 0.559 nan 8.310 nan 0.000 0.506 100 Q N 3.047 122.879 119.800 0.054 0.000 2.247 100 Q HA 0.250 4.592 4.340 0.002 0.000 0.211 100 Q C 0.175 176.236 176.000 0.102 0.000 0.861 100 Q CA -0.346 55.496 55.803 0.065 0.000 0.949 100 Q CB -0.014 28.747 28.738 0.038 0.000 1.115 100 Q HN 0.605 nan 8.270 nan 0.000 0.507 101 K N 2.214 122.682 120.400 0.112 0.000 2.402 101 K HA 0.072 4.394 4.320 0.002 0.000 0.285 101 K C -0.790 175.947 176.600 0.228 0.000 1.054 101 K CA 0.138 56.505 56.287 0.133 0.000 1.001 101 K CB 0.600 33.153 32.500 0.087 0.000 0.946 101 K HN -0.026 nan 8.250 nan 0.000 0.473 102 T N 5.340 120.014 114.554 0.200 0.000 2.853 102 T HA 0.099 4.451 4.350 0.002 0.000 0.298 102 T C -0.810 174.082 174.700 0.320 0.000 0.978 102 T CA 0.305 62.541 62.100 0.227 0.000 1.152 102 T CB -0.168 68.799 68.868 0.166 0.000 0.914 102 T HN 0.564 nan 8.240 nan 0.000 0.539 103 Y N 0.586 120.962 120.300 0.126 0.000 2.482 103 Y HA 0.417 4.969 4.550 0.002 0.000 0.334 103 Y C 0.558 176.556 175.900 0.162 0.000 1.091 103 Y CA -1.104 57.065 58.100 0.114 0.000 1.027 103 Y CB 1.171 39.681 38.460 0.084 0.000 1.306 103 Y HN 0.421 nan 8.280 nan 0.000 0.446 104 Q N 3.216 123.078 119.800 0.103 0.000 2.245 104 Q HA 0.248 4.590 4.340 0.002 0.000 0.201 104 Q C 1.062 177.083 176.000 0.034 0.000 0.955 104 Q CA 0.949 56.790 55.803 0.062 0.000 0.870 104 Q CB 0.132 28.921 28.738 0.084 0.000 0.945 104 Q HN 1.164 nan 8.270 nan 0.000 0.461 105 G N 0.964 109.822 108.800 0.097 0.000 2.749 105 G HA2 -0.351 3.610 3.960 0.002 0.000 0.242 105 G HA3 -0.351 3.610 3.960 0.002 0.000 0.242 105 G C 0.587 175.510 174.900 0.038 0.000 1.364 105 G CA 0.264 45.437 45.100 0.123 0.000 0.888 105 G HN 0.405 nan 8.290 nan 0.000 0.566 106 S N -1.679 113.978 115.700 -0.071 0.000 2.481 106 S HA 0.045 4.516 4.470 0.002 0.000 0.231 106 S C 1.681 176.015 174.600 -0.442 0.000 0.996 106 S CA 1.937 59.973 58.200 -0.273 0.000 0.942 106 S CB -0.113 62.845 63.200 -0.403 0.000 0.768 106 S HN 0.698 nan 8.310 nan 0.000 0.520 107 Y N 1.854 122.159 120.300 0.007 0.000 2.466 107 Y HA 0.426 4.977 4.550 0.002 0.000 0.272 107 Y C 1.718 177.653 175.900 0.057 0.000 1.169 107 Y CA -0.456 57.648 58.100 0.006 0.000 1.285 107 Y CB -0.366 38.060 38.460 -0.057 0.000 1.078 107 Y HN 0.371 nan 8.280 nan 0.000 0.523 108 G N 1.098 109.985 108.800 0.145 0.000 2.298 108 G HA2 -0.340 3.621 3.960 0.002 0.000 0.287 108 G HA3 -0.340 3.621 3.960 0.002 0.000 0.287 108 G C -0.236 174.775 174.900 0.184 0.000 1.075 108 G CA -0.207 44.971 45.100 0.130 0.000 0.960 108 G HN 0.321 nan 8.290 nan 0.000 0.502 109 F N 2.555 122.527 119.950 0.036 0.000 2.467 109 F HA 0.693 5.221 4.527 0.002 0.000 0.362 109 F C 0.762 176.580 175.800 0.031 0.000 1.090 109 F CA -0.733 57.284 58.000 0.029 0.000 1.202 109 F CB 0.578 39.558 39.000 -0.033 0.000 1.113 109 F HN 0.573 nan 8.300 nan 0.000 0.541 110 R N 6.198 126.359 120.500 -0.564 0.000 2.766 110 R HA 0.571 4.912 4.340 0.002 0.000 0.270 110 R C -2.258 173.702 176.300 -0.567 0.000 1.035 110 R CA -0.917 54.848 56.100 -0.559 0.000 0.911 110 R CB 1.000 31.163 30.300 -0.229 0.000 1.243 110 R HN 0.733 nan 8.270 nan 0.000 0.460 111 L N 0.120 121.089 121.223 -0.423 0.000 2.334 111 L HA 0.766 5.107 4.340 0.002 0.000 0.272 111 L C 0.535 177.114 176.870 -0.484 0.000 1.020 111 L CA -0.908 53.666 54.840 -0.445 0.000 0.812 111 L CB 2.042 43.809 42.059 -0.486 0.000 1.264 111 L HN 0.937 nan 8.230 nan 0.000 0.439 112 G N 0.736 109.205 108.800 -0.551 0.000 2.533 112 G HA2 0.770 4.731 3.960 0.002 0.000 0.304 112 G HA3 0.770 4.731 3.960 0.002 0.000 0.304 112 G C -1.591 172.748 174.900 -0.934 0.000 1.263 112 G CA -0.326 44.470 45.100 -0.506 0.000 0.964 112 G HN 0.292 nan 8.290 nan 0.000 0.479 113 F N -0.910 118.859 119.950 -0.303 0.000 2.620 113 F HA 0.554 5.082 4.527 0.002 0.000 0.320 113 F C 0.401 175.994 175.800 -0.343 0.000 1.069 113 F CA -0.942 56.854 58.000 -0.340 0.000 0.953 113 F CB 1.706 40.351 39.000 -0.591 0.000 1.322 113 F HN 0.198 nan 8.300 nan 0.000 0.479 114 L N 0.746 121.926 121.223 -0.072 0.000 2.472 114 L HA 0.243 4.584 4.340 0.002 0.000 0.260 114 L C -0.583 176.156 176.870 -0.219 0.000 1.209 114 L CA -0.387 54.315 54.840 -0.230 0.000 0.817 114 L CB 0.268 42.292 42.059 -0.058 0.000 1.106 114 L HN 0.597 nan 8.230 nan 0.000 0.479 115 H N -0.368 118.776 119.070 0.125 0.000 2.680 115 H HA 0.202 4.759 4.556 0.002 0.000 0.260 115 H C 0.166 175.544 175.328 0.084 0.000 1.328 115 H CA -0.364 55.753 56.048 0.115 0.000 1.269 115 H CB 0.646 30.462 29.762 0.089 0.000 1.446 115 H HN 0.485 nan 8.280 nan 0.000 0.527 116 S N 1.919 117.705 115.700 0.143 0.000 2.535 116 S HA 0.229 4.700 4.470 0.002 0.000 0.214 116 S C 1.404 176.043 174.600 0.065 0.000 0.980 116 S CA 0.182 58.436 58.200 0.089 0.000 0.907 116 S CB 0.437 63.682 63.200 0.076 0.000 0.790 116 S HN 1.034 nan 8.310 nan 0.000 0.510 117 G N 1.928 110.766 108.800 0.064 0.000 2.750 117 G HA2 -0.251 3.711 3.960 0.002 0.000 0.228 117 G HA3 -0.251 3.711 3.960 0.002 0.000 0.228 117 G C 0.252 175.144 174.900 -0.013 0.000 1.367 117 G CA 0.060 45.174 45.100 0.022 0.000 0.871 117 G HN 0.717 nan 8.290 nan 0.000 0.560 118 T N -2.281 112.252 114.554 -0.035 0.000 3.296 118 T HA 0.724 5.075 4.350 0.002 0.000 0.285 118 T C 0.964 175.636 174.700 -0.048 0.000 1.014 118 T CA 1.271 63.330 62.100 -0.068 0.000 0.920 118 T CB 0.291 69.094 68.868 -0.108 0.000 1.143 118 T HN 2.264 nan 8.240 nan 0.000 0.522 119 A N 1.849 124.655 122.820 -0.024 0.000 2.587 119 A HA 0.225 4.547 4.320 0.002 0.000 0.233 119 A C 1.722 179.294 177.584 -0.019 0.000 1.049 119 A CA 0.144 52.171 52.037 -0.016 0.000 0.754 119 A CB 0.128 19.126 19.000 -0.003 0.000 0.977 119 A HN 0.568 nan 8.150 nan 0.000 0.509 120 K N 0.914 121.304 120.400 -0.017 0.000 2.034 120 K HA -0.158 4.163 4.320 0.002 0.000 0.214 120 K C 0.840 177.435 176.600 -0.008 0.000 1.051 120 K CA 2.122 58.399 56.287 -0.017 0.000 0.931 120 K CB -0.124 32.371 32.500 -0.009 0.000 0.715 120 K HN 0.616 nan 8.250 nan 0.000 0.446 121 S N 0.501 116.203 115.700 0.003 0.000 2.562 121 S HA 0.122 4.593 4.470 0.002 0.000 0.246 121 S C -0.527 174.085 174.600 0.020 0.000 1.056 121 S CA -0.502 57.708 58.200 0.015 0.000 1.042 121 S CB 0.915 64.126 63.200 0.019 0.000 0.822 121 S HN 0.219 nan 8.310 nan 0.000 0.465 122 V N 3.589 123.512 119.914 0.015 0.000 2.843 122 V HA -0.055 4.066 4.120 0.002 0.000 0.305 122 V C 1.800 177.918 176.094 0.039 0.000 1.120 122 V CA 1.520 63.834 62.300 0.024 0.000 1.254 122 V CB 0.963 32.797 31.823 0.019 0.000 0.901 122 V HN 0.746 nan 8.190 nan 0.000 0.503 123 T N 2.757 117.336 114.554 0.042 0.000 2.904 123 T HA -0.019 4.332 4.350 0.002 0.000 0.267 123 T C 0.635 175.380 174.700 0.074 0.000 1.059 123 T CA 0.859 62.990 62.100 0.053 0.000 1.137 123 T CB -0.172 68.721 68.868 0.042 0.000 0.879 123 T HN 0.841 nan 8.240 nan 0.000 0.467 124 C N 0.910 120.258 119.300 0.080 0.000 2.811 124 C HA 0.727 5.189 4.460 0.002 0.000 0.352 124 C C -0.783 174.276 174.990 0.116 0.000 1.098 124 C CA -0.198 58.887 59.018 0.111 0.000 1.295 124 C CB 0.988 28.798 27.740 0.118 0.000 1.758 124 C HN 0.598 nan 8.230 nan 0.000 0.488 125 T N 3.530 118.174 114.554 0.150 0.000 2.894 125 T HA 0.656 5.007 4.350 0.002 0.000 0.309 125 T C -2.042 172.791 174.700 0.223 0.000 1.208 125 T CA -0.217 61.973 62.100 0.149 0.000 1.016 125 T CB 1.574 70.485 68.868 0.072 0.000 1.192 125 T HN 0.856 nan 8.240 nan 0.000 0.491 126 Y N 2.066 122.387 120.300 0.035 0.000 2.409 126 Y HA 0.679 5.230 4.550 0.002 0.000 0.343 126 Y C -0.416 175.482 175.900 -0.003 0.000 0.973 126 Y CA -0.727 57.338 58.100 -0.058 0.000 1.064 126 Y CB 2.084 40.369 38.460 -0.292 0.000 1.207 126 Y HN 0.542 nan 8.280 nan 0.000 0.452 127 S N 7.709 123.021 115.700 -0.647 0.000 2.461 127 S HA 0.386 4.857 4.470 0.002 0.000 0.322 127 S C -2.176 171.910 174.600 -0.857 0.000 1.063 127 S CA -1.726 56.178 58.200 -0.495 0.000 1.120 127 S CB 1.016 64.118 63.200 -0.163 0.000 0.968 127 S HN 0.653 nan 8.310 nan 0.000 0.467 128 P HA -0.054 nan 4.420 nan 0.000 0.215 128 P C 1.450 178.661 177.300 -0.148 0.000 1.153 128 P CA 1.370 64.343 63.100 -0.213 0.000 0.853 128 P CB 0.062 31.783 31.700 0.035 0.000 0.788 129 A N -0.745 122.003 122.820 -0.121 0.000 1.940 129 A HA -0.163 4.158 4.320 0.002 0.000 0.219 129 A C 2.052 179.597 177.584 -0.065 0.000 1.176 129 A CA 1.608 53.604 52.037 -0.067 0.000 0.631 129 A CB -1.563 17.404 19.000 -0.056 0.000 0.814 129 A HN 0.174 nan 8.150 nan 0.000 0.446 130 L N -1.803 119.356 121.223 -0.106 0.000 2.554 130 L HA 0.106 4.448 4.340 0.002 0.000 0.225 130 L C 0.763 177.577 176.870 -0.092 0.000 1.104 130 L CA 0.289 55.088 54.840 -0.068 0.000 0.866 130 L CB -0.282 41.774 42.059 -0.006 0.000 1.047 130 L HN 0.491 nan 8.230 nan 0.000 0.468 131 N N 1.970 120.563 118.700 -0.178 0.000 2.705 131 N HA -0.262 4.479 4.740 0.002 0.000 0.255 131 N C -0.223 175.249 175.510 -0.064 0.000 1.008 131 N CA 0.803 53.797 53.050 -0.094 0.000 0.742 131 N CB -0.675 37.883 38.487 0.119 0.000 0.906 131 N HN 0.434 nan 8.380 nan 0.000 0.541 132 K N 0.862 121.061 120.400 -0.336 0.000 2.507 132 K HA 0.353 4.675 4.320 0.002 0.000 0.251 132 K C -0.534 175.948 176.600 -0.198 0.000 0.943 132 K CA -0.786 55.383 56.287 -0.196 0.000 0.794 132 K CB 0.884 33.238 32.500 -0.243 0.000 1.188 132 K HN 0.307 nan 8.250 nan 0.000 0.428 133 M N 4.648 124.221 119.600 -0.044 0.000 2.233 133 M HA 0.413 4.894 4.480 0.002 0.000 0.355 133 M C -1.618 174.564 176.300 -0.196 0.000 1.191 133 M CA -0.308 55.004 55.300 0.021 0.000 1.101 133 M CB 0.503 33.161 32.600 0.097 0.000 1.592 133 M HN 0.539 nan 8.290 nan 0.000 0.461 134 F N 4.759 124.688 119.950 -0.036 0.000 2.467 134 F HA 0.602 5.130 4.527 0.002 0.000 0.336 134 F C -0.134 175.652 175.800 -0.023 0.000 1.123 134 F CA -0.573 57.401 58.000 -0.043 0.000 0.964 134 F CB 1.501 40.477 39.000 -0.040 0.000 1.136 134 F HN 0.827 nan 8.300 nan 0.000 0.447 135 C N 0.963 120.318 119.300 0.091 0.000 3.239 135 C HA 0.641 5.103 4.460 0.002 0.000 0.317 135 C C -0.979 174.048 174.990 0.063 0.000 1.310 135 C CA -1.123 57.942 59.018 0.079 0.000 1.371 135 C CB 1.244 29.021 27.740 0.062 0.000 1.714 135 C HN 0.837 nan 8.230 nan 0.000 0.473 136 Q N 0.975 120.822 119.800 0.078 0.000 2.260 136 Q HA 0.445 4.786 4.340 0.002 0.000 0.242 136 Q C -0.180 175.867 176.000 0.078 0.000 0.932 136 Q CA -0.480 55.364 55.803 0.069 0.000 0.891 136 Q CB 1.476 30.252 28.738 0.063 0.000 1.222 136 Q HN 0.778 nan 8.270 nan 0.000 0.453 137 L N 1.691 122.949 121.223 0.058 0.000 2.578 137 L HA -0.072 4.270 4.340 0.002 0.000 0.279 137 L C 0.547 177.447 176.870 0.050 0.000 1.227 137 L CA 0.957 55.822 54.840 0.041 0.000 0.900 137 L CB 0.090 42.136 42.059 -0.022 0.000 1.144 137 L HN 1.039 nan 8.230 nan 0.000 0.496 138 A N 2.665 125.525 122.820 0.066 0.000 3.153 138 A HA -0.202 4.119 4.320 0.002 0.000 0.265 138 A C 0.530 178.157 177.584 0.071 0.000 1.212 138 A CA 1.280 53.354 52.037 0.061 0.000 1.018 138 A CB -1.635 17.382 19.000 0.029 0.000 1.130 138 A HN 0.642 nan 8.150 nan 0.000 0.873 139 K N 0.950 121.402 120.400 0.087 0.000 2.118 139 K HA 0.451 4.772 4.320 0.002 0.000 0.264 139 K C 0.343 176.991 176.600 0.080 0.000 1.000 139 K CA -0.010 56.318 56.287 0.068 0.000 0.929 139 K CB 0.435 32.973 32.500 0.063 0.000 1.021 139 K HN 0.352 nan 8.250 nan 0.000 0.463 140 T N 1.516 116.082 114.554 0.020 0.000 2.871 140 T HA 0.004 4.355 4.350 0.002 0.000 0.296 140 T C 0.080 174.796 174.700 0.027 0.000 0.998 140 T CA 0.157 62.234 62.100 -0.037 0.000 1.162 140 T CB -0.298 68.435 68.868 -0.226 0.000 0.947 140 T HN 0.415 nan 8.240 nan 0.000 0.536 141 C N 7.763 127.141 119.300 0.130 0.000 2.317 141 C HA 0.356 4.818 4.460 0.002 0.000 0.306 141 C C -2.197 172.940 174.990 0.245 0.000 1.087 141 C CA -1.910 57.248 59.018 0.234 0.000 1.529 141 C CB -0.164 27.837 27.740 0.435 0.000 1.880 141 C HN 0.629 nan 8.230 nan 0.000 0.417 142 P HA 0.230 nan 4.420 nan 0.000 0.271 142 P C -0.570 176.822 177.300 0.153 0.000 1.226 142 P CA 0.356 63.554 63.100 0.164 0.000 0.765 142 P CB 0.677 32.427 31.700 0.084 0.000 0.835 143 V N 5.054 125.057 119.914 0.148 0.000 2.483 143 V HA 0.258 4.379 4.120 0.002 0.000 0.297 143 V C 0.115 176.160 176.094 -0.082 0.000 1.027 143 V CA -0.563 61.725 62.300 -0.020 0.000 0.855 143 V CB 1.620 33.578 31.823 0.226 0.000 0.995 143 V HN 0.435 nan 8.190 nan 0.000 0.424 144 Q N 4.379 124.041 119.800 -0.230 0.000 2.241 144 Q HA 0.655 4.996 4.340 0.002 0.000 0.254 144 Q C -1.097 174.852 176.000 -0.084 0.000 0.917 144 Q CA -0.413 55.310 55.803 -0.134 0.000 0.919 144 Q CB 2.123 30.857 28.738 -0.008 0.000 1.237 144 Q HN 0.602 nan 8.270 nan 0.000 0.434 145 L N 2.264 123.441 121.223 -0.076 0.000 2.282 145 L HA 0.472 4.813 4.340 0.002 0.000 0.288 145 L C -1.028 175.813 176.870 -0.048 0.000 1.033 145 L CA -0.636 54.236 54.840 0.052 0.000 0.807 145 L CB 0.633 42.873 42.059 0.301 0.000 1.209 145 L HN 0.531 nan 8.230 nan 0.000 0.423 146 W N 3.719 124.964 121.300 -0.092 0.000 2.532 146 W HA 0.626 5.287 4.660 0.002 0.000 0.321 146 W C -0.432 176.103 176.519 0.026 0.000 1.037 146 W CA -0.659 56.663 57.345 -0.039 0.000 1.220 146 W CB 1.983 31.381 29.460 -0.104 0.000 1.361 146 W HN 0.204 nan 8.180 nan 0.000 0.468 147 V N -0.478 119.597 119.914 0.268 0.000 2.914 147 V HA 0.509 4.630 4.120 0.002 0.000 0.314 147 V C 0.060 176.276 176.094 0.204 0.000 1.084 147 V CA -0.820 61.624 62.300 0.240 0.000 0.963 147 V CB 2.439 34.379 31.823 0.195 0.000 1.025 147 V HN 0.515 nan 8.190 nan 0.000 0.432 148 D N 1.628 122.136 120.400 0.180 0.000 2.289 148 D HA 0.111 4.752 4.640 0.002 0.000 0.207 148 D C 0.860 177.239 176.300 0.132 0.000 0.966 148 D CA 1.584 55.667 54.000 0.140 0.000 0.868 148 D CB 0.485 41.347 40.800 0.102 0.000 0.943 148 D HN 0.898 nan 8.370 nan 0.000 0.514 149 S N -1.514 114.289 115.700 0.172 0.000 2.556 149 S HA 0.410 4.881 4.470 0.002 0.000 0.271 149 S C -0.517 174.208 174.600 0.208 0.000 1.135 149 S CA -0.920 57.388 58.200 0.181 0.000 0.858 149 S CB 2.034 65.339 63.200 0.175 0.000 1.114 149 S HN -0.184 nan 8.310 nan 0.000 0.468 150 T N 4.422 119.053 114.554 0.129 0.000 2.779 150 T HA 0.428 4.780 4.350 0.002 0.000 0.296 150 T C -2.128 172.473 174.700 -0.166 0.000 0.938 150 T CA -0.565 61.544 62.100 0.016 0.000 1.119 150 T CB 0.184 69.087 68.868 0.059 0.000 0.891 150 T HN 0.532 nan 8.240 nan 0.000 0.526 151 P HA 0.301 nan 4.420 nan 0.000 0.272 151 P C -2.664 174.382 177.300 -0.423 0.000 1.240 151 P CA -1.622 60.864 63.100 -1.024 0.000 0.791 151 P CB -0.342 30.556 31.700 -1.338 0.000 0.978 152 P HA 0.170 nan 4.420 nan 0.000 0.271 152 P C -2.192 175.057 177.300 -0.085 0.000 1.233 152 P CA -1.061 61.966 63.100 -0.121 0.000 0.789 152 P CB -1.313 30.342 31.700 -0.075 0.000 0.951 153 P HA 0.048 nan 4.420 nan 0.000 0.268 153 P C 0.741 178.024 177.300 -0.028 0.000 1.205 153 P CA 0.733 63.821 63.100 -0.019 0.000 0.771 153 P CB 0.247 31.939 31.700 -0.014 0.000 0.858 154 G N 1.584 110.372 108.800 -0.021 0.000 2.195 154 G HA2 -0.210 3.751 3.960 0.002 0.000 0.246 154 G HA3 -0.210 3.751 3.960 0.002 0.000 0.246 154 G C 0.344 175.220 174.900 -0.039 0.000 0.984 154 G CA 0.115 45.198 45.100 -0.027 0.000 0.633 154 G HN 0.650 nan 8.290 nan 0.000 0.525 155 T N 2.365 116.886 114.554 -0.055 0.000 2.946 155 T HA 0.472 4.823 4.350 0.002 0.000 0.311 155 T C 0.756 175.438 174.700 -0.030 0.000 1.063 155 T CA 0.408 62.450 62.100 -0.096 0.000 1.139 155 T CB 0.663 69.396 68.868 -0.225 0.000 0.994 155 T HN 0.518 nan 8.240 nan 0.000 0.547 156 R N 1.056 121.522 120.500 -0.058 0.000 2.912 156 R HA 0.742 5.083 4.340 0.002 0.000 0.262 156 R C -1.503 174.770 176.300 -0.045 0.000 1.057 156 R CA -0.999 55.083 56.100 -0.029 0.000 0.981 156 R CB 1.800 32.078 30.300 -0.036 0.000 1.201 156 R HN 0.338 nan 8.270 nan 0.000 0.484 157 V N 1.716 121.626 119.914 -0.006 0.000 2.447 157 V HA 0.405 4.526 4.120 0.002 0.000 0.292 157 V C -0.301 175.823 176.094 0.051 0.000 1.021 157 V CA -0.774 61.537 62.300 0.018 0.000 0.850 157 V CB 1.585 33.470 31.823 0.103 0.000 1.005 157 V HN 0.613 nan 8.190 nan 0.000 0.426 158 R N 3.322 123.847 120.500 0.043 0.000 2.532 158 R HA 0.867 5.208 4.340 0.002 0.000 0.295 158 R C -0.540 175.814 176.300 0.090 0.000 0.968 158 R CA -0.304 55.829 56.100 0.055 0.000 0.916 158 R CB 1.839 32.151 30.300 0.018 0.000 1.124 158 R HN 0.799 nan 8.270 nan 0.000 0.463 159 A N 4.760 127.631 122.820 0.084 0.000 2.365 159 A HA 0.648 4.970 4.320 0.002 0.000 0.318 159 A C -1.079 176.489 177.584 -0.026 0.000 1.091 159 A CA -0.793 51.243 52.037 -0.001 0.000 0.763 159 A CB 1.601 20.513 19.000 -0.147 0.000 1.248 159 A HN 0.797 nan 8.150 nan 0.000 0.442 160 M N 2.073 121.634 119.600 -0.065 0.000 2.421 160 M HA 0.664 5.145 4.480 0.002 0.000 0.287 160 M C -1.014 175.216 176.300 -0.117 0.000 1.183 160 M CA -0.507 54.751 55.300 -0.069 0.000 0.916 160 M CB 2.049 34.623 32.600 -0.044 0.000 1.701 160 M HN 0.953 nan 8.290 nan 0.000 0.470 161 A N 4.440 127.182 122.820 -0.130 0.000 2.306 161 A HA 0.858 5.179 4.320 0.002 0.000 0.314 161 A C -0.844 176.613 177.584 -0.212 0.000 1.164 161 A CA -0.721 51.212 52.037 -0.174 0.000 0.822 161 A CB 0.507 19.408 19.000 -0.165 0.000 1.130 161 A HN 0.901 nan 8.150 nan 0.000 0.496 162 I N -2.036 118.400 120.570 -0.223 0.000 2.934 162 I HA 0.648 4.819 4.170 0.002 0.000 0.306 162 I C -1.248 174.709 176.117 -0.265 0.000 1.110 162 I CA -1.174 59.995 61.300 -0.217 0.000 1.019 162 I CB 1.480 39.428 38.000 -0.086 0.000 1.227 162 I HN 0.551 nan 8.210 nan 0.000 0.434 163 Y N 2.345 122.636 120.300 -0.015 0.000 2.511 163 Y HA 0.138 4.689 4.550 0.002 0.000 0.332 163 Y C 1.503 177.408 175.900 0.009 0.000 1.177 163 Y CA 0.086 58.186 58.100 0.001 0.000 1.422 163 Y CB 0.748 39.234 38.460 0.043 0.000 1.271 163 Y HN 0.651 nan 8.280 nan 0.000 0.550 164 K N 1.553 122.057 120.400 0.172 0.000 2.116 164 K HA -0.061 4.260 4.320 0.002 0.000 0.203 164 K C -0.111 176.552 176.600 0.104 0.000 1.052 164 K CA 0.674 57.017 56.287 0.092 0.000 0.952 164 K CB 0.158 32.688 32.500 0.051 0.000 0.729 164 K HN 0.737 nan 8.250 nan 0.000 0.446 165 Q N 0.742 120.630 119.800 0.147 0.000 2.314 165 Q HA 0.003 4.344 4.340 0.002 0.000 0.258 165 Q C 1.059 177.103 176.000 0.073 0.000 0.954 165 Q CA -0.015 55.853 55.803 0.108 0.000 0.890 165 Q CB 1.601 30.435 28.738 0.160 0.000 1.210 165 Q HN 0.312 nan 8.270 nan 0.000 0.410 166 S N 1.772 117.483 115.700 0.019 0.000 2.400 166 S HA -0.297 4.174 4.470 0.002 0.000 0.232 166 S C 1.634 176.205 174.600 -0.048 0.000 1.025 166 S CA 1.603 59.801 58.200 -0.002 0.000 0.993 166 S CB -0.239 62.954 63.200 -0.012 0.000 0.808 166 S HN 0.799 nan 8.310 nan 0.000 0.478 167 Q N 0.083 119.797 119.800 -0.144 0.000 2.369 167 Q HA -0.087 4.255 4.340 0.002 0.000 0.206 167 Q C 1.212 176.988 176.000 -0.373 0.000 0.963 167 Q CA 1.276 56.907 55.803 -0.287 0.000 0.894 167 Q CB -0.456 28.032 28.738 -0.416 0.000 0.965 167 Q HN 0.708 nan 8.270 nan 0.000 0.475 168 H N -0.654 118.397 119.070 -0.032 0.000 2.827 168 H HA 0.280 4.837 4.556 0.002 0.000 0.269 168 H C 1.578 176.955 175.328 0.082 0.000 1.031 168 H CA -0.040 55.969 56.048 -0.065 0.000 1.202 168 H CB 0.337 29.951 29.762 -0.247 0.000 1.511 168 H HN 0.259 nan 8.280 nan 0.000 0.517 169 M N 0.860 120.566 119.600 0.175 0.000 2.202 169 M HA -0.129 4.352 4.480 0.002 0.000 0.262 169 M C 2.093 178.474 176.300 0.135 0.000 1.063 169 M CA 1.983 57.382 55.300 0.164 0.000 1.097 169 M CB -0.273 32.380 32.600 0.088 0.000 1.382 169 M HN 0.223 nan 8.290 nan 0.000 0.413 170 T N -2.836 111.780 114.554 0.103 0.000 3.118 170 T HA -0.005 4.346 4.350 0.002 0.000 0.260 170 T C 0.558 175.323 174.700 0.107 0.000 1.139 170 T CA 0.075 62.222 62.100 0.079 0.000 1.085 170 T CB -0.209 68.689 68.868 0.049 0.000 0.934 170 T HN 0.394 nan 8.240 nan 0.000 0.518 171 E N 1.565 121.869 120.200 0.173 0.000 2.259 171 E HA 0.352 4.703 4.350 0.002 0.000 0.281 171 E C -0.680 176.053 176.600 0.221 0.000 1.037 171 E CA -0.634 55.885 56.400 0.199 0.000 0.854 171 E CB 1.042 30.862 29.700 0.200 0.000 1.051 171 E HN 0.106 nan 8.360 nan 0.000 0.409 172 V N 4.883 124.865 119.914 0.113 0.000 2.585 172 V HA -0.024 4.097 4.120 0.002 0.000 0.296 172 V C 0.189 176.269 176.094 -0.023 0.000 1.035 172 V CA -0.277 62.014 62.300 -0.016 0.000 1.084 172 V CB 1.068 32.846 31.823 -0.075 0.000 0.953 172 V HN 0.475 nan 8.190 nan 0.000 0.483 173 V N 7.651 127.437 119.914 -0.213 0.000 2.455 173 V HA 0.394 4.515 4.120 0.002 0.000 0.273 173 V C 0.482 176.456 176.094 -0.199 0.000 1.045 173 V CA -0.155 61.968 62.300 -0.295 0.000 0.976 173 V CB 0.199 31.720 31.823 -0.502 0.000 0.993 173 V HN 1.043 nan 8.190 nan 0.000 0.475 174 R N 3.850 124.325 120.500 -0.042 0.000 2.836 174 R HA 0.703 5.044 4.340 0.002 0.000 0.269 174 R C -0.740 175.628 176.300 0.113 0.000 1.010 174 R CA -1.218 54.916 56.100 0.056 0.000 0.930 174 R CB 1.875 32.233 30.300 0.098 0.000 1.218 174 R HN 0.420 nan 8.270 nan 0.000 0.473 175 R N 0.311 120.900 120.500 0.148 0.000 2.694 175 R HA 0.150 4.491 4.340 0.002 0.000 0.268 175 R C 0.453 176.838 176.300 0.142 0.000 1.061 175 R CA -0.216 55.968 56.100 0.141 0.000 1.133 175 R CB 0.335 30.716 30.300 0.135 0.000 1.020 175 R HN 0.798 nan 8.270 nan 0.000 0.475 176 C N 1.061 120.461 119.300 0.166 0.000 2.649 176 C HA 0.231 4.692 4.460 0.002 0.000 0.377 176 C C -1.179 173.878 174.990 0.112 0.000 1.321 176 C CA -1.594 57.509 59.018 0.141 0.000 2.368 176 C CB 0.456 28.293 27.740 0.162 0.000 2.597 176 C HN 0.608 nan 8.230 nan 0.000 0.678 177 P HA -0.158 nan 4.420 nan 0.000 0.216 177 P C 1.463 178.799 177.300 0.061 0.000 1.150 177 P CA 2.106 65.245 63.100 0.066 0.000 0.837 177 P CB -0.310 31.423 31.700 0.055 0.000 0.786 178 H N -0.563 118.480 119.070 -0.045 0.000 2.290 178 H HA -0.164 4.393 4.556 0.002 0.000 0.298 178 H C 1.849 177.101 175.328 -0.127 0.000 1.087 178 H CA 2.048 58.020 56.048 -0.126 0.000 1.291 178 H CB -1.031 28.585 29.762 -0.244 0.000 1.369 178 H HN 0.233 nan 8.280 nan 0.000 0.492 179 H N -0.579 118.358 119.070 -0.221 0.000 2.462 179 H HA -0.016 4.541 4.556 0.002 0.000 0.292 179 H C 2.305 177.547 175.328 -0.143 0.000 1.049 179 H CA 0.912 56.797 56.048 -0.272 0.000 1.334 179 H CB 0.169 29.873 29.762 -0.096 0.000 1.404 179 H HN 0.558 nan 8.280 nan 0.000 0.544 180 E N 1.328 121.551 120.200 0.039 0.000 2.085 180 E HA -0.204 4.147 4.350 0.002 0.000 0.194 180 E C 1.444 178.034 176.600 -0.016 0.000 0.994 180 E CA 1.088 57.502 56.400 0.023 0.000 0.801 180 E CB 0.123 29.847 29.700 0.040 0.000 0.743 180 E HN 0.416 nan 8.360 nan 0.000 0.453 181 R N -0.707 119.770 120.500 -0.038 0.000 2.334 181 R HA 0.189 4.530 4.340 0.002 0.000 0.220 181 R C 0.039 176.306 176.300 -0.055 0.000 0.917 181 R CA -0.486 55.594 56.100 -0.032 0.000 1.073 181 R CB 0.230 30.528 30.300 -0.004 0.000 1.056 181 R HN 0.091 nan 8.270 nan 0.000 0.506 182 C N 0.218 119.453 119.300 -0.107 0.000 2.534 182 C HA 0.151 4.612 4.460 0.002 0.000 0.385 182 C C 1.314 176.280 174.990 -0.041 0.000 1.264 182 C CA -0.151 58.803 59.018 -0.105 0.000 2.342 182 C CB 1.202 28.847 27.740 -0.159 0.000 2.564 182 C HN 0.345 nan 8.230 nan 0.000 0.603 183 S N 1.736 117.425 115.700 -0.018 0.000 3.324 183 S HA 0.028 4.499 4.470 0.002 0.000 0.229 183 S C 0.647 175.244 174.600 -0.005 0.000 1.417 183 S CA 0.029 58.223 58.200 -0.009 0.000 1.211 183 S CB -0.658 62.542 63.200 -0.001 0.000 1.157 183 S HN 0.867 nan 8.310 nan 0.000 0.491 184 D N -0.497 119.898 120.400 -0.008 0.000 2.462 184 D HA 0.097 4.739 4.640 0.002 0.000 0.221 184 D C 0.413 176.704 176.300 -0.016 0.000 1.173 184 D CA -0.241 53.757 54.000 -0.003 0.000 0.831 184 D CB -0.114 40.690 40.800 0.008 0.000 1.001 184 D HN 0.140 nan 8.370 nan 0.000 0.499 185 S N 0.862 116.546 115.700 -0.027 0.000 2.552 185 S HA 0.029 4.500 4.470 0.002 0.000 0.289 185 S C 0.772 175.353 174.600 -0.032 0.000 1.304 185 S CA -0.055 58.119 58.200 -0.043 0.000 1.063 185 S CB 0.543 63.712 63.200 -0.052 0.000 0.848 185 S HN 0.363 nan 8.310 nan 0.000 0.499 186 D N 2.458 122.835 120.400 -0.038 0.000 2.340 186 D HA 0.193 4.835 4.640 0.002 0.000 0.217 186 D C 1.194 177.479 176.300 -0.025 0.000 1.081 186 D CA 0.578 54.565 54.000 -0.021 0.000 0.842 186 D CB -0.532 40.266 40.800 -0.004 0.000 0.934 186 D HN 0.851 nan 8.370 nan 0.000 0.511 187 G N 0.058 108.832 108.800 -0.044 0.000 2.176 187 G HA2 -0.292 3.669 3.960 0.002 0.000 0.253 187 G HA3 -0.292 3.669 3.960 0.002 0.000 0.253 187 G C 0.701 175.573 174.900 -0.048 0.000 0.979 187 G CA 0.624 45.700 45.100 -0.041 0.000 0.641 187 G HN 0.437 nan 8.290 nan 0.000 0.530 188 L N -0.868 120.315 121.223 -0.067 0.000 2.658 188 L HA 0.587 4.929 4.340 0.002 0.000 0.201 188 L C 1.783 178.502 176.870 -0.252 0.000 1.050 188 L CA 0.354 55.164 54.840 -0.050 0.000 0.893 188 L CB -0.468 41.640 42.059 0.082 0.000 1.503 188 L HN 0.354 nan 8.230 nan 0.000 0.485 189 A N 1.720 124.281 122.820 -0.432 0.000 2.477 189 A HA 0.386 4.707 4.320 0.002 0.000 0.246 189 A C -2.305 174.866 177.584 -0.687 0.000 1.078 189 A CA -0.755 50.678 52.037 -1.006 0.000 0.770 189 A CB -0.714 17.885 19.000 -0.668 0.000 1.011 189 A HN -0.014 nan 8.150 nan 0.000 0.494 190 P HA 0.133 nan 4.420 nan 0.000 0.268 190 P C -1.875 175.232 177.300 -0.321 0.000 1.204 190 P CA -1.162 61.627 63.100 -0.519 0.000 0.768 190 P CB 0.251 31.557 31.700 -0.658 0.000 0.842 191 P HA -0.161 nan 4.420 nan 0.000 0.222 191 P C 0.816 178.103 177.300 -0.021 0.000 1.147 191 P CA 1.426 64.473 63.100 -0.088 0.000 0.790 191 P CB 0.164 31.829 31.700 -0.059 0.000 0.780 192 Q N -1.483 118.314 119.800 -0.005 0.000 2.311 192 Q HA -0.015 4.327 4.340 0.002 0.000 0.203 192 Q C 0.928 177.032 176.000 0.174 0.000 0.954 192 Q CA 0.524 56.385 55.803 0.098 0.000 0.885 192 Q CB -0.758 28.053 28.738 0.121 0.000 0.963 192 Q HN 0.554 nan 8.270 nan 0.000 0.471 193 H N 0.281 119.269 119.070 -0.136 0.000 2.767 193 H HA -0.004 4.554 4.556 0.002 0.000 0.316 193 H C 0.795 176.150 175.328 0.044 0.000 1.059 193 H CA -0.486 55.542 56.048 -0.035 0.000 1.461 193 H CB 1.266 30.947 29.762 -0.135 0.000 1.475 193 H HN 0.107 nan 8.280 nan 0.000 0.531 194 L N 5.085 126.405 121.223 0.161 0.000 2.027 194 L HA -0.003 4.338 4.340 0.002 0.000 0.206 194 L C 0.502 177.391 176.870 0.032 0.000 1.074 194 L CA 1.673 56.568 54.840 0.092 0.000 0.745 194 L CB 0.132 42.235 42.059 0.074 0.000 0.898 194 L HN 0.482 nan 8.230 nan 0.000 0.433 195 I N 0.909 121.487 120.570 0.013 0.000 2.321 195 I HA 0.294 4.465 4.170 0.002 0.000 0.291 195 I C -0.027 176.193 176.117 0.171 0.000 0.998 195 I CA -0.425 60.819 61.300 -0.094 0.000 1.227 195 I CB 0.971 38.833 38.000 -0.230 0.000 1.368 195 I HN 0.091 nan 8.210 nan 0.000 0.466 196 R N 4.452 125.040 120.500 0.147 0.000 2.828 196 R HA 0.774 5.115 4.340 0.002 0.000 0.264 196 R C -1.127 175.318 176.300 0.242 0.000 1.022 196 R CA -1.043 55.232 56.100 0.292 0.000 1.021 196 R CB 2.464 32.869 30.300 0.174 0.000 1.163 196 R HN 0.302 nan 8.270 nan 0.000 0.494 197 V N 1.841 121.870 119.914 0.192 0.000 2.417 197 V HA 0.164 4.285 4.120 0.002 0.000 0.291 197 V C -0.018 176.095 176.094 0.031 0.000 1.024 197 V CA -0.638 61.663 62.300 0.003 0.000 0.861 197 V CB 1.421 33.152 31.823 -0.155 0.000 0.985 197 V HN 0.804 nan 8.190 nan 0.000 0.436 198 E N 3.439 123.652 120.200 0.021 0.000 2.248 198 E HA 0.625 4.977 4.350 0.002 0.000 0.272 198 E C 0.734 177.335 176.600 0.003 0.000 1.008 198 E CA -0.101 56.325 56.400 0.042 0.000 0.856 198 E CB 1.556 31.304 29.700 0.081 0.000 1.120 198 E HN 0.983 nan 8.360 nan 0.000 0.397 199 G N 2.206 111.007 108.800 0.001 0.000 2.176 199 G HA2 -0.273 3.689 3.960 0.002 0.000 0.252 199 G HA3 -0.273 3.689 3.960 0.002 0.000 0.252 199 G C -0.360 174.492 174.900 -0.081 0.000 1.024 199 G CA 0.354 45.434 45.100 -0.033 0.000 0.755 199 G HN 0.633 nan 8.290 nan 0.000 0.507 200 N N -0.444 118.213 118.700 -0.071 0.000 2.581 200 N HA 0.332 5.073 4.740 0.002 0.000 0.279 200 N C 0.791 176.264 175.510 -0.060 0.000 1.124 200 N CA -0.734 52.261 53.050 -0.091 0.000 0.833 200 N CB 1.111 39.519 38.487 -0.132 0.000 1.338 200 N HN 0.024 nan 8.380 nan 0.000 0.533 201 L N 3.387 124.580 121.223 -0.051 0.000 2.465 201 L HA 0.199 4.540 4.340 0.002 0.000 0.224 201 L C 1.629 178.477 176.870 -0.036 0.000 1.145 201 L CA 1.192 56.013 54.840 -0.032 0.000 0.834 201 L CB -0.049 41.992 42.059 -0.029 0.000 0.944 201 L HN 0.441 nan 8.230 nan 0.000 0.451 202 R N -1.309 119.157 120.500 -0.057 0.000 2.320 202 R HA 0.148 4.490 4.340 0.002 0.000 0.211 202 R C 0.386 176.640 176.300 -0.077 0.000 0.931 202 R CA -0.179 55.884 56.100 -0.061 0.000 1.071 202 R CB -0.068 30.190 30.300 -0.069 0.000 1.025 202 R HN 0.155 nan 8.270 nan 0.000 0.495 203 V N 1.800 121.662 119.914 -0.085 0.000 2.740 203 V HA 0.006 4.127 4.120 0.002 0.000 0.303 203 V C -0.033 175.970 176.094 -0.152 0.000 1.054 203 V CA 0.221 62.429 62.300 -0.152 0.000 1.106 203 V CB 1.226 32.956 31.823 -0.155 0.000 0.957 203 V HN 0.267 nan 8.190 nan 0.000 0.486 204 E N 4.698 124.741 120.200 -0.262 0.000 2.293 204 E HA 0.453 4.804 4.350 0.002 0.000 0.270 204 E C -2.033 174.351 176.600 -0.360 0.000 0.879 204 E CA -0.700 55.596 56.400 -0.173 0.000 0.756 204 E CB 1.810 31.457 29.700 -0.088 0.000 1.208 204 E HN 0.701 nan 8.360 nan 0.000 0.428 205 Y N 2.414 122.704 120.300 -0.015 0.000 2.429 205 Y HA 0.512 5.063 4.550 0.002 0.000 0.342 205 Y C -0.538 175.393 175.900 0.051 0.000 1.004 205 Y CA -0.910 57.191 58.100 0.000 0.000 1.075 205 Y CB 1.766 40.109 38.460 -0.195 0.000 1.214 205 Y HN 0.428 nan 8.280 nan 0.000 0.455 206 L N 3.666 125.069 121.223 0.300 0.000 2.385 206 L HA 0.579 4.920 4.340 0.002 0.000 0.273 206 L C -1.508 175.547 176.870 0.309 0.000 0.990 206 L CA -0.620 54.355 54.840 0.225 0.000 0.821 206 L CB 1.543 43.685 42.059 0.138 0.000 1.279 206 L HN 0.533 nan 8.230 nan 0.000 0.412 207 D N 3.370 123.926 120.400 0.260 0.000 2.233 207 D HA 0.210 4.851 4.640 0.002 0.000 0.240 207 D C -0.715 175.709 176.300 0.206 0.000 1.074 207 D CA -0.153 54.026 54.000 0.299 0.000 0.838 207 D CB 1.740 42.734 40.800 0.323 0.000 1.124 207 D HN 0.505 nan 8.370 nan 0.000 0.475 208 D N 1.578 122.072 120.400 0.156 0.000 2.424 208 D HA -0.048 4.593 4.640 0.002 0.000 0.244 208 D C 1.290 177.595 176.300 0.009 0.000 1.134 208 D CA -0.136 53.894 54.000 0.049 0.000 0.881 208 D CB 1.162 41.950 40.800 -0.021 0.000 1.191 208 D HN 0.323 nan 8.370 nan 0.000 0.445 209 R N 3.478 123.978 120.500 -0.001 0.000 2.112 209 R HA -0.203 4.138 4.340 0.002 0.000 0.242 209 R C 1.205 177.419 176.300 -0.144 0.000 1.137 209 R CA 1.754 57.852 56.100 -0.003 0.000 0.944 209 R CB 0.084 30.381 30.300 -0.004 0.000 0.857 209 R HN 0.548 nan 8.270 nan 0.000 0.435 210 N N -1.194 117.361 118.700 -0.242 0.000 2.368 210 N HA -0.069 4.672 4.740 0.002 0.000 0.178 210 N C 1.683 176.745 175.510 -0.747 0.000 1.021 210 N CA 1.722 54.549 53.050 -0.373 0.000 0.875 210 N CB 0.010 38.377 38.487 -0.200 0.000 1.020 210 N HN 0.406 nan 8.380 nan 0.000 0.433 211 T N -2.389 111.808 114.554 -0.596 0.000 3.037 211 T HA 0.130 4.481 4.350 0.002 0.000 0.251 211 T C 0.434 174.858 174.700 -0.460 0.000 1.079 211 T CA -0.125 61.675 62.100 -0.501 0.000 1.067 211 T CB -0.257 68.491 68.868 -0.199 0.000 0.948 211 T HN 0.079 nan 8.240 nan 0.000 0.496 212 F N 0.343 120.311 119.950 0.029 0.000 2.973 212 F HA -0.190 4.338 4.527 0.002 0.000 0.299 212 F C 0.538 176.348 175.800 0.016 0.000 0.737 212 F CA -0.235 57.794 58.000 0.048 0.000 1.151 212 F CB -2.597 36.427 39.000 0.041 0.000 1.440 212 F HN 0.252 nan 8.300 nan 0.000 0.367 213 R N 0.387 120.916 120.500 0.049 0.000 2.543 213 R HA 0.341 4.683 4.340 0.002 0.000 0.277 213 R C 0.265 176.595 176.300 0.049 0.000 1.074 213 R CA -0.231 55.843 56.100 -0.044 0.000 1.076 213 R CB 0.340 30.605 30.300 -0.058 0.000 0.993 213 R HN 0.399 nan 8.270 nan 0.000 0.459 214 H N 0.037 119.031 119.070 -0.126 0.000 2.525 214 H HA 0.261 4.818 4.556 0.002 0.000 0.339 214 H C 0.078 175.324 175.328 -0.138 0.000 1.109 214 H CA -0.493 55.383 56.048 -0.287 0.000 1.352 214 H CB 1.351 30.618 29.762 -0.825 0.000 1.461 214 H HN 0.651 nan 8.280 nan 0.000 0.533 215 S N 1.655 117.445 115.700 0.149 0.000 2.607 215 S HA 0.494 4.966 4.470 0.002 0.000 0.273 215 S C -1.302 173.419 174.600 0.201 0.000 1.148 215 S CA -0.950 57.328 58.200 0.130 0.000 0.833 215 S CB 1.948 65.190 63.200 0.069 0.000 1.130 215 S HN 0.414 nan 8.310 nan 0.000 0.470 216 V N 1.122 121.087 119.914 0.086 0.000 2.588 216 V HA 0.877 4.998 4.120 0.002 0.000 0.304 216 V C -1.133 174.907 176.094 -0.090 0.000 1.042 216 V CA -0.480 61.747 62.300 -0.121 0.000 0.877 216 V CB 1.396 33.137 31.823 -0.136 0.000 0.996 216 V HN 1.113 nan 8.190 nan 0.000 0.425 217 V N 7.375 127.179 119.914 -0.183 0.000 2.789 217 V HA 0.882 5.003 4.120 0.002 0.000 0.311 217 V C -0.866 175.152 176.094 -0.127 0.000 1.073 217 V CA 0.149 62.393 62.300 -0.094 0.000 0.921 217 V CB 2.316 34.107 31.823 -0.053 0.000 1.009 217 V HN 1.281 nan 8.190 nan 0.000 0.426 218 V N 3.672 123.538 119.914 -0.080 0.000 2.962 218 V HA 0.801 4.922 4.120 0.002 0.000 0.313 218 V C -2.911 173.147 176.094 -0.059 0.000 1.099 218 V CA -2.760 59.484 62.300 -0.093 0.000 0.971 218 V CB 1.857 33.607 31.823 -0.122 0.000 1.028 218 V HN 0.728 nan 8.190 nan 0.000 0.430 219 P HA 0.142 nan 4.420 nan 0.000 0.268 219 P C -1.097 176.178 177.300 -0.043 0.000 1.204 219 P CA 0.301 63.374 63.100 -0.045 0.000 0.768 219 P CB -0.029 31.632 31.700 -0.064 0.000 0.842 220 Y N 2.925 123.162 120.300 -0.105 0.000 2.442 220 Y HA 0.115 4.667 4.550 0.002 0.000 0.330 220 Y C 0.315 176.152 175.900 -0.105 0.000 1.129 220 Y CA 0.481 58.516 58.100 -0.108 0.000 1.365 220 Y CB 0.456 38.835 38.460 -0.135 0.000 1.233 220 Y HN 0.378 nan 8.280 nan 0.000 0.529 221 E N 8.047 127.700 120.200 -0.911 0.000 2.238 221 E HA 0.341 4.692 4.350 0.002 0.000 0.267 221 E C -2.584 173.420 176.600 -0.994 0.000 0.887 221 E CA -2.409 53.570 56.400 -0.701 0.000 0.769 221 E CB 1.731 31.189 29.700 -0.404 0.000 1.187 221 E HN 0.484 nan 8.360 nan 0.000 0.416 222 P HA 0.136 nan 4.420 nan 0.000 0.274 222 P C -2.552 174.594 177.300 -0.257 0.000 1.246 222 P CA -1.252 61.684 63.100 -0.273 0.000 0.795 222 P CB -0.211 31.451 31.700 -0.064 0.000 1.006 223 P HA 0.002 nan 4.420 nan 0.000 0.266 223 P C -0.266 176.939 177.300 -0.158 0.000 1.193 223 P CA 0.428 63.409 63.100 -0.199 0.000 0.770 223 P CB 0.192 31.776 31.700 -0.194 0.000 0.836 224 E N 0.399 120.505 120.200 -0.158 0.000 2.438 224 E HA 0.062 4.414 4.350 0.002 0.000 0.261 224 E C -0.212 176.331 176.600 -0.095 0.000 1.103 224 E CA -0.581 55.747 56.400 -0.121 0.000 0.959 224 E CB 0.230 29.861 29.700 -0.115 0.000 0.958 224 E HN 0.164 nan 8.360 nan 0.000 0.447 225 V N 2.261 122.131 119.914 -0.074 0.000 2.584 225 V HA 0.083 4.204 4.120 0.002 0.000 0.303 225 V C 1.447 177.510 176.094 -0.051 0.000 1.035 225 V CA 1.447 63.714 62.300 -0.055 0.000 1.172 225 V CB -0.201 31.595 31.823 -0.044 0.000 0.896 225 V HN 1.054 nan 8.190 nan 0.000 0.486 226 G N 3.292 112.066 108.800 -0.044 0.000 2.159 226 G HA2 -0.235 3.726 3.960 0.002 0.000 0.256 226 G HA3 -0.235 3.726 3.960 0.002 0.000 0.256 226 G C 0.235 175.105 174.900 -0.051 0.000 0.977 226 G CA 0.316 45.393 45.100 -0.038 0.000 0.652 226 G HN 1.117 nan 8.290 nan 0.000 0.531 227 S N -0.918 114.733 115.700 -0.082 0.000 2.600 227 S HA 0.650 5.122 4.470 0.002 0.000 0.300 227 S C 0.162 174.661 174.600 -0.169 0.000 1.087 227 S CA -0.107 58.017 58.200 -0.126 0.000 0.965 227 S CB 1.523 64.627 63.200 -0.160 0.000 1.089 227 S HN 0.079 nan 8.310 nan 0.000 0.496 228 D N 0.984 121.223 120.400 -0.267 0.000 2.433 228 D HA 0.222 4.863 4.640 0.002 0.000 0.211 228 D C 0.313 176.160 176.300 -0.756 0.000 1.114 228 D CA 0.281 54.069 54.000 -0.353 0.000 0.837 228 D CB 0.188 40.876 40.800 -0.187 0.000 0.984 228 D HN 0.595 nan 8.370 nan 0.000 0.505 229 C N -1.216 117.601 119.300 -0.806 0.000 3.171 229 C HA 0.767 5.229 4.460 0.002 0.000 0.308 229 C C -0.141 174.548 174.990 -0.501 0.000 1.334 229 C CA -0.683 57.764 59.018 -0.951 0.000 1.473 229 C CB 1.480 28.184 27.740 -1.728 0.000 1.866 229 C HN -0.043 nan 8.230 nan 0.000 0.465 230 T N 2.229 116.554 114.554 -0.381 0.000 2.771 230 T HA 0.577 4.928 4.350 0.002 0.000 0.281 230 T C -0.081 174.484 174.700 -0.225 0.000 0.982 230 T CA 0.111 62.042 62.100 -0.281 0.000 0.978 230 T CB 1.171 69.871 68.868 -0.280 0.000 0.930 230 T HN 0.856 nan 8.240 nan 0.000 0.447 231 T N 4.232 118.658 114.554 -0.215 0.000 2.795 231 T HA 0.557 4.908 4.350 0.002 0.000 0.282 231 T C 0.102 174.678 174.700 -0.206 0.000 0.980 231 T CA -0.463 61.541 62.100 -0.160 0.000 1.012 231 T CB 0.447 69.249 68.868 -0.110 0.000 0.936 231 T HN 0.415 nan 8.240 nan 0.000 0.457 232 I N 2.645 123.122 120.570 -0.155 0.000 2.412 232 I HA 0.293 4.465 4.170 0.002 0.000 0.296 232 I C 0.189 176.203 176.117 -0.172 0.000 0.987 232 I CA -0.837 60.289 61.300 -0.290 0.000 1.180 232 I CB 1.370 39.120 38.000 -0.417 0.000 1.340 232 I HN 0.631 nan 8.210 nan 0.000 0.455 233 H N 5.921 124.814 119.070 -0.295 0.000 2.741 233 H HA 0.280 4.838 4.556 0.002 0.000 0.282 233 H C -1.115 174.092 175.328 -0.202 0.000 1.122 233 H CA -0.625 55.329 56.048 -0.156 0.000 1.293 233 H CB 0.483 30.196 29.762 -0.081 0.000 1.415 233 H HN 0.394 nan 8.280 nan 0.000 0.472 234 Y N 1.870 122.275 120.300 0.176 0.000 2.307 234 Y HA 0.152 4.703 4.550 0.002 0.000 0.324 234 Y C 0.446 176.397 175.900 0.086 0.000 1.238 234 Y CA -0.427 57.728 58.100 0.093 0.000 1.280 234 Y CB 0.922 39.438 38.460 0.093 0.000 1.248 234 Y HN 0.587 nan 8.280 nan 0.000 0.508 235 N N 0.469 119.277 118.700 0.178 0.000 2.238 235 N HA 0.398 5.139 4.740 0.002 0.000 0.302 235 N C -2.033 173.477 175.510 -0.001 0.000 1.072 235 N CA -0.849 52.287 53.050 0.143 0.000 0.792 235 N CB 1.583 40.132 38.487 0.104 0.000 1.425 235 N HN 0.375 nan 8.380 nan 0.000 0.478 236 Y N 1.167 121.530 120.300 0.104 0.000 2.341 236 Y HA 0.335 4.886 4.550 0.002 0.000 0.337 236 Y C 0.583 176.488 175.900 0.008 0.000 1.014 236 Y CA -0.794 57.343 58.100 0.062 0.000 1.111 236 Y CB 1.372 39.861 38.460 0.047 0.000 1.194 236 Y HN 0.450 nan 8.280 nan 0.000 0.462 237 M N 1.630 121.289 119.600 0.097 0.000 2.356 237 M HA 0.223 4.704 4.480 0.002 0.000 0.262 237 M C -0.722 175.474 176.300 -0.174 0.000 1.097 237 M CA 0.142 55.425 55.300 -0.029 0.000 0.991 237 M CB -0.488 32.103 32.600 -0.015 0.000 1.450 237 M HN 0.526 nan 8.290 nan 0.000 0.495 238 C N 0.651 119.900 119.300 -0.085 0.000 2.994 238 C HA 0.503 4.964 4.460 0.002 0.000 0.305 238 C C 0.189 175.177 174.990 -0.003 0.000 1.251 238 C CA -1.295 57.654 59.018 -0.115 0.000 1.478 238 C CB 2.048 29.826 27.740 0.063 0.000 1.922 238 C HN 0.364 nan 8.230 nan 0.000 0.472 239 N N 1.054 119.773 118.700 0.032 0.000 2.508 239 N HA 0.099 4.840 4.740 0.002 0.000 0.264 239 N C 1.051 176.598 175.510 0.062 0.000 1.216 239 N CA 0.134 53.218 53.050 0.057 0.000 0.943 239 N CB 0.995 39.534 38.487 0.087 0.000 1.113 239 N HN 0.668 nan 8.380 nan 0.000 0.447 240 S N 0.446 116.165 115.700 0.033 0.000 2.420 240 S HA -0.169 4.302 4.470 0.002 0.000 0.237 240 S C 1.777 176.408 174.600 0.051 0.000 1.023 240 S CA 1.568 59.788 58.200 0.033 0.000 0.991 240 S CB -0.186 63.011 63.200 -0.005 0.000 0.792 240 S HN 0.765 nan 8.310 nan 0.000 0.488 241 S N -0.437 115.296 115.700 0.055 0.000 2.562 241 S HA 0.076 4.547 4.470 0.002 0.000 0.221 241 S C 0.665 175.306 174.600 0.067 0.000 0.975 241 S CA -0.256 57.976 58.200 0.053 0.000 0.918 241 S CB -0.799 62.432 63.200 0.051 0.000 0.772 241 S HN 0.401 nan 8.310 nan 0.000 0.531 242 C N 4.092 123.451 119.300 0.099 0.000 2.648 242 C HA 0.266 4.727 4.460 0.002 0.000 0.406 242 C C 0.922 175.964 174.990 0.087 0.000 1.406 242 C CA -0.601 58.493 59.018 0.128 0.000 1.610 242 C CB -1.587 26.272 27.740 0.199 0.000 2.451 242 C HN 0.753 nan 8.230 nan 0.000 0.608 243 M N 4.504 124.141 119.600 0.062 0.000 2.249 243 M HA 0.354 4.835 4.480 0.002 0.000 0.340 243 M C 1.264 177.593 176.300 0.047 0.000 1.166 243 M CA 1.843 57.165 55.300 0.037 0.000 1.115 243 M CB 0.239 32.850 32.600 0.019 0.000 1.606 243 M HN 0.996 nan 8.290 nan 0.000 0.448 244 G N 2.642 111.462 108.800 0.034 0.000 2.189 244 G HA2 -0.236 3.725 3.960 0.002 0.000 0.267 244 G HA3 -0.236 3.725 3.960 0.002 0.000 0.267 244 G C 0.170 175.109 174.900 0.065 0.000 0.975 244 G CA 0.448 45.573 45.100 0.042 0.000 0.644 244 G HN 1.260 nan 8.290 nan 0.000 0.537 245 G N -1.314 107.534 108.800 0.080 0.000 3.392 245 G HA2 0.554 4.515 3.960 0.002 0.000 0.185 245 G HA3 0.554 4.515 3.960 0.002 0.000 0.185 245 G C 1.239 176.214 174.900 0.126 0.000 1.206 245 G CA 0.353 45.522 45.100 0.115 0.000 0.776 245 G HN 0.211 nan 8.290 nan 0.000 0.697 246 M N 0.135 119.833 119.600 0.164 0.000 2.279 246 M HA 0.001 4.482 4.480 0.002 0.000 0.264 246 M C 1.134 177.474 176.300 0.067 0.000 1.062 246 M CA 1.191 56.631 55.300 0.234 0.000 1.099 246 M CB -0.247 32.482 32.600 0.215 0.000 1.394 246 M HN 0.520 nan 8.290 nan 0.000 0.426 247 N N 1.507 120.231 118.700 0.039 0.000 2.725 247 N HA -0.231 4.510 4.740 0.002 0.000 0.251 247 N C -0.436 175.050 175.510 -0.040 0.000 1.031 247 N CA 1.168 54.209 53.050 -0.014 0.000 0.720 247 N CB -0.685 37.768 38.487 -0.056 0.000 0.930 247 N HN 0.543 nan 8.380 nan 0.000 0.543 248 R N -3.350 117.148 120.500 -0.003 0.000 3.922 248 R HA -0.247 4.094 4.340 0.002 0.000 0.447 248 R C -0.485 175.801 176.300 -0.022 0.000 1.035 248 R CA 1.556 57.652 56.100 -0.007 0.000 1.289 248 R CB -1.407 28.887 30.300 -0.010 0.000 1.906 248 R HN 0.519 nan 8.270 nan 0.000 0.540 249 R N 1.550 122.021 120.500 -0.048 0.000 2.308 249 R HA 0.279 4.620 4.340 0.002 0.000 0.305 249 R C -2.321 174.039 176.300 0.099 0.000 1.053 249 R CA -1.817 54.256 56.100 -0.046 0.000 0.957 249 R CB 0.477 30.587 30.300 -0.317 0.000 1.022 249 R HN -0.144 nan 8.270 nan 0.000 0.461 250 P HA 0.052 nan 4.420 nan 0.000 0.271 250 P C -0.470 176.884 177.300 0.090 0.000 1.216 250 P CA -0.042 63.086 63.100 0.045 0.000 0.776 250 P CB 0.517 32.225 31.700 0.014 0.000 0.881 251 I N -0.614 119.942 120.570 -0.023 0.000 2.910 251 I HA 0.592 4.763 4.170 0.002 0.000 0.310 251 I C -0.919 175.118 176.117 -0.134 0.000 1.043 251 I CA -1.354 59.886 61.300 -0.099 0.000 1.053 251 I CB 1.630 39.512 38.000 -0.197 0.000 1.242 251 I HN 0.030 nan 8.210 nan 0.000 0.452 252 L N 2.089 123.220 121.223 -0.154 0.000 2.334 252 L HA 0.536 4.877 4.340 0.002 0.000 0.273 252 L C -0.261 176.435 176.870 -0.291 0.000 1.013 252 L CA -0.631 54.085 54.840 -0.205 0.000 0.816 252 L CB 2.020 44.001 42.059 -0.130 0.000 1.278 252 L HN 0.647 nan 8.230 nan 0.000 0.431 253 T N 3.314 117.548 114.554 -0.534 0.000 2.767 253 T HA 0.540 4.891 4.350 0.002 0.000 0.288 253 T C -0.052 174.369 174.700 -0.465 0.000 0.963 253 T CA -0.201 61.555 62.100 -0.573 0.000 1.019 253 T CB 0.633 69.003 68.868 -0.831 0.000 0.923 253 T HN 0.254 nan 8.240 nan 0.000 0.468 254 I N 4.764 125.207 120.570 -0.212 0.000 2.321 254 I HA 0.361 4.532 4.170 0.002 0.000 0.291 254 I C -0.281 175.842 176.117 0.011 0.000 0.998 254 I CA -0.799 60.464 61.300 -0.061 0.000 1.227 254 I CB 0.974 38.963 38.000 -0.020 0.000 1.368 254 I HN 0.334 nan 8.210 nan 0.000 0.466 255 I N 5.816 126.466 120.570 0.133 0.000 2.339 255 I HA 0.314 4.485 4.170 0.002 0.000 0.290 255 I C 0.338 176.593 176.117 0.231 0.000 0.994 255 I CA -0.304 61.129 61.300 0.222 0.000 1.191 255 I CB 1.397 39.631 38.000 0.390 0.000 1.343 255 I HN 0.541 nan 8.210 nan 0.000 0.458 256 T N 4.149 118.764 114.554 0.101 0.000 2.829 256 T HA 0.627 4.978 4.350 0.002 0.000 0.280 256 T C -0.553 174.013 174.700 -0.224 0.000 0.999 256 T CA -0.772 61.310 62.100 -0.030 0.000 0.983 256 T CB 2.255 71.119 68.868 -0.006 0.000 0.968 256 T HN 0.274 nan 8.240 nan 0.000 0.446 257 L N 2.489 123.388 121.223 -0.541 0.000 2.276 257 L HA 0.533 4.874 4.340 0.002 0.000 0.286 257 L C -0.226 176.458 176.870 -0.310 0.000 1.061 257 L CA 0.127 54.610 54.840 -0.595 0.000 0.807 257 L CB 0.554 41.969 42.059 -1.073 0.000 1.177 257 L HN 0.797 nan 8.230 nan 0.000 0.429 258 E N 2.043 122.117 120.200 -0.211 0.000 2.312 258 E HA 0.365 4.716 4.350 0.002 0.000 0.267 258 E C -1.302 175.231 176.600 -0.111 0.000 0.894 258 E CA -0.935 55.395 56.400 -0.118 0.000 0.773 258 E CB 1.602 31.260 29.700 -0.070 0.000 1.241 258 E HN 0.660 nan 8.360 nan 0.000 0.432 259 D N -0.069 120.289 120.400 -0.070 0.000 2.447 259 D HA -0.023 4.618 4.640 0.002 0.000 0.265 259 D C 0.983 177.255 176.300 -0.046 0.000 1.250 259 D CA -0.407 53.556 54.000 -0.063 0.000 1.046 259 D CB 0.377 41.159 40.800 -0.030 0.000 1.095 259 D HN 0.340 nan 8.370 nan 0.000 0.555 260 S N -1.345 114.333 115.700 -0.037 0.000 2.474 260 S HA -0.099 4.373 4.470 0.002 0.000 0.235 260 S C 1.429 176.017 174.600 -0.019 0.000 0.997 260 S CA 0.573 58.756 58.200 -0.028 0.000 0.949 260 S CB -0.537 62.648 63.200 -0.024 0.000 0.766 260 S HN 0.362 nan 8.310 nan 0.000 0.517 261 S N 0.396 116.087 115.700 -0.015 0.000 2.575 261 S HA 0.472 4.943 4.470 0.002 0.000 0.215 261 S C 1.442 176.037 174.600 -0.008 0.000 0.966 261 S CA 0.296 58.490 58.200 -0.009 0.000 0.911 261 S CB 0.156 63.353 63.200 -0.004 0.000 0.780 261 S HN 1.030 nan 8.310 nan 0.000 0.514 262 G N 2.179 110.971 108.800 -0.013 0.000 2.175 262 G HA2 -0.215 3.746 3.960 0.002 0.000 0.244 262 G HA3 -0.215 3.746 3.960 0.002 0.000 0.244 262 G C -0.216 174.681 174.900 -0.005 0.000 0.982 262 G CA -0.525 44.569 45.100 -0.011 0.000 0.641 262 G HN 0.443 nan 8.290 nan 0.000 0.527 263 N N 0.367 119.066 118.700 -0.001 0.000 2.518 263 N HA 0.350 5.091 4.740 0.002 0.000 0.266 263 N C 0.435 175.954 175.510 0.016 0.000 1.196 263 N CA -0.088 52.968 53.050 0.012 0.000 0.947 263 N CB 1.031 39.527 38.487 0.016 0.000 1.098 263 N HN 0.187 nan 8.380 nan 0.000 0.450 264 L N 2.154 123.404 121.223 0.044 0.000 2.453 264 L HA 0.044 4.385 4.340 0.002 0.000 0.272 264 L C 1.453 178.378 176.870 0.092 0.000 1.182 264 L CA 0.552 55.435 54.840 0.073 0.000 0.858 264 L CB 0.396 42.551 42.059 0.160 0.000 1.120 264 L HN 0.521 nan 8.230 nan 0.000 0.474 265 L N 2.202 123.432 121.223 0.013 0.000 2.717 265 L HA 0.493 4.834 4.340 0.002 0.000 0.239 265 L C 0.735 177.534 176.870 -0.118 0.000 1.086 265 L CA 0.144 54.995 54.840 0.019 0.000 0.897 265 L CB 0.370 42.423 42.059 -0.011 0.000 1.214 265 L HN 0.743 nan 8.230 nan 0.000 0.508 266 G N 0.123 108.712 108.800 -0.352 0.000 2.519 266 G HA2 0.508 4.469 3.960 0.002 0.000 0.292 266 G HA3 0.508 4.469 3.960 0.002 0.000 0.292 266 G C -1.988 172.652 174.900 -0.434 0.000 1.507 266 G CA -0.529 44.180 45.100 -0.653 0.000 0.806 266 G HN -0.106 nan 8.290 nan 0.000 0.523 267 R N -0.081 120.255 120.500 -0.274 0.000 2.643 267 R HA 0.591 4.932 4.340 0.002 0.000 0.269 267 R C -1.688 174.757 176.300 0.241 0.000 1.037 267 R CA -0.801 55.365 56.100 0.110 0.000 0.894 267 R CB 2.148 32.551 30.300 0.171 0.000 1.238 267 R HN 0.704 nan 8.270 nan 0.000 0.459 268 N N 0.751 119.631 118.700 0.300 0.000 2.308 268 N HA 0.389 5.131 4.740 0.002 0.000 0.283 268 N C -1.898 173.769 175.510 0.262 0.000 1.105 268 N CA -0.415 52.771 53.050 0.227 0.000 0.840 268 N CB 2.266 40.825 38.487 0.119 0.000 1.633 268 N HN 0.444 nan 8.380 nan 0.000 0.476 269 S N 1.204 117.052 115.700 0.246 0.000 2.599 269 S HA 0.765 5.237 4.470 0.002 0.000 0.294 269 S C -1.528 173.264 174.600 0.320 0.000 1.094 269 S CA -0.557 57.750 58.200 0.178 0.000 0.931 269 S CB 0.959 64.201 63.200 0.071 0.000 1.093 269 S HN 0.495 nan 8.310 nan 0.000 0.488 270 F N -0.773 119.248 119.950 0.119 0.000 2.654 270 F HA 0.662 5.190 4.527 0.002 0.000 0.308 270 F C -0.617 175.192 175.800 0.015 0.000 1.108 270 F CA -1.124 56.935 58.000 0.099 0.000 0.957 270 F CB 0.859 39.953 39.000 0.157 0.000 1.309 270 F HN 0.549 nan 8.300 nan 0.000 0.446 271 E N 1.400 121.655 120.200 0.091 0.000 2.373 271 E HA 0.587 4.938 4.350 0.002 0.000 0.263 271 E C -1.492 175.054 176.600 -0.090 0.000 1.073 271 E CA -0.607 55.750 56.400 -0.072 0.000 0.894 271 E CB 1.439 31.085 29.700 -0.089 0.000 1.008 271 E HN 0.612 nan 8.360 nan 0.000 0.420 272 V N 4.145 123.929 119.914 -0.217 0.000 2.656 272 V HA 0.418 4.540 4.120 0.002 0.000 0.307 272 V C -0.367 175.515 176.094 -0.354 0.000 1.051 272 V CA -0.797 61.323 62.300 -0.299 0.000 0.893 272 V CB 1.699 33.262 31.823 -0.433 0.000 0.999 272 V HN 0.673 nan 8.190 nan 0.000 0.426 273 R N 3.301 123.528 120.500 -0.454 0.000 2.409 273 R HA 0.684 5.025 4.340 0.002 0.000 0.313 273 R C -1.677 174.485 176.300 -0.231 0.000 0.953 273 R CA -0.379 55.514 56.100 -0.344 0.000 0.849 273 R CB 1.783 31.822 30.300 -0.435 0.000 1.171 273 R HN 0.565 nan 8.270 nan 0.000 0.458 274 V N 5.202 125.022 119.914 -0.157 0.000 2.432 274 V HA 0.401 4.523 4.120 0.002 0.000 0.275 274 V C 0.222 176.313 176.094 -0.006 0.000 1.043 274 V CA -0.426 61.823 62.300 -0.084 0.000 0.925 274 V CB 0.560 32.354 31.823 -0.049 0.000 0.985 274 V HN 1.003 nan 8.190 nan 0.000 0.466 275 C N 2.379 121.699 119.300 0.033 0.000 3.312 275 C HA 0.823 5.284 4.460 0.002 0.000 0.332 275 C C 1.178 176.207 174.990 0.066 0.000 1.340 275 C CA -0.267 58.786 59.018 0.060 0.000 1.265 275 C CB 1.246 29.039 27.740 0.088 0.000 1.563 275 C HN 0.922 nan 8.230 nan 0.000 0.471 276 A N -0.665 122.193 122.820 0.063 0.000 1.968 276 A HA 0.176 4.498 4.320 0.002 0.000 0.217 276 A C 0.963 178.578 177.584 0.052 0.000 1.169 276 A CA 1.570 53.641 52.037 0.056 0.000 0.638 276 A CB -0.509 18.522 19.000 0.052 0.000 0.812 276 A HN 1.155 nan 8.150 nan 0.000 0.446 277 C N -0.382 118.950 119.300 0.054 0.000 3.169 277 C HA 0.389 4.850 4.460 0.002 0.000 0.232 277 C C -1.694 173.322 174.990 0.043 0.000 1.316 277 C CA -0.908 58.134 59.018 0.039 0.000 1.545 277 C CB 0.266 28.020 27.740 0.024 0.000 1.785 277 C HN 0.346 nan 8.230 nan 0.000 0.454 278 P HA -0.140 nan 4.420 nan 0.000 0.216 278 P C 1.754 179.017 177.300 -0.062 0.000 1.153 278 P CA 2.008 65.163 63.100 0.091 0.000 0.858 278 P CB 0.208 31.977 31.700 0.115 0.000 0.789 279 G N -0.262 108.501 108.800 -0.061 0.000 2.414 279 G HA2 -0.270 3.691 3.960 0.002 0.000 0.215 279 G HA3 -0.270 3.691 3.960 0.002 0.000 0.215 279 G C 1.712 176.525 174.900 -0.144 0.000 1.188 279 G CA 0.772 45.803 45.100 -0.115 0.000 0.783 279 G HN 0.197 nan 8.290 nan 0.000 0.537 280 R N 0.383 120.832 120.500 -0.084 0.000 2.096 280 R HA -0.146 4.195 4.340 0.002 0.000 0.240 280 R C 1.958 178.195 176.300 -0.106 0.000 1.139 280 R CA 2.175 58.231 56.100 -0.073 0.000 0.952 280 R CB -0.324 29.958 30.300 -0.029 0.000 0.854 280 R HN 0.233 nan 8.270 nan 0.000 0.436 281 D N -0.629 119.709 120.400 -0.103 0.000 2.162 281 D HA -0.109 4.532 4.640 0.002 0.000 0.203 281 D C 1.901 178.013 176.300 -0.314 0.000 0.967 281 D CA 0.791 54.752 54.000 -0.066 0.000 0.840 281 D CB -0.244 40.637 40.800 0.135 0.000 0.972 281 D HN 0.283 nan 8.370 nan 0.000 0.482 282 R N 0.959 120.955 120.500 -0.839 0.000 2.080 282 R HA -0.084 4.257 4.340 0.002 0.000 0.236 282 R C 2.268 178.257 176.300 -0.518 0.000 1.137 282 R CA 1.172 56.495 56.100 -1.295 0.000 0.943 282 R CB -0.027 29.501 30.300 -1.287 0.000 0.846 282 R HN -0.003 nan 8.270 nan 0.000 0.431 283 R N -0.489 119.812 120.500 -0.332 0.000 2.103 283 R HA -0.140 4.201 4.340 0.002 0.000 0.242 283 R C 2.015 178.235 176.300 -0.132 0.000 1.142 283 R CA 2.331 58.319 56.100 -0.186 0.000 0.960 283 R CB -0.338 29.883 30.300 -0.132 0.000 0.858 283 R HN 0.329 nan 8.270 nan 0.000 0.439 284 T N -0.039 114.445 114.554 -0.116 0.000 2.777 284 T HA -0.161 4.190 4.350 0.002 0.000 0.266 284 T C 1.573 176.249 174.700 -0.040 0.000 1.040 284 T CA 1.536 63.601 62.100 -0.059 0.000 1.141 284 T CB -0.127 68.721 68.868 -0.033 0.000 0.868 284 T HN 0.428 nan 8.240 nan 0.000 0.444 285 E N 0.789 120.964 120.200 -0.041 0.000 2.106 285 E HA -0.138 4.213 4.350 0.002 0.000 0.192 285 E C 2.064 178.659 176.600 -0.008 0.000 0.984 285 E CA 0.988 57.400 56.400 0.019 0.000 0.806 285 E CB 0.074 29.855 29.700 0.134 0.000 0.750 285 E HN 0.563 nan 8.360 nan 0.000 0.458 286 E N 0.165 120.331 120.200 -0.056 0.000 2.107 286 E HA -0.196 4.155 4.350 0.002 0.000 0.191 286 E C 1.970 178.546 176.600 -0.041 0.000 0.982 286 E CA 0.918 57.286 56.400 -0.053 0.000 0.809 286 E CB -0.015 29.633 29.700 -0.086 0.000 0.756 286 E HN 0.149 nan 8.360 nan 0.000 0.459 287 E N 1.677 121.849 120.200 -0.047 0.000 2.130 287 E HA -0.185 4.166 4.350 0.002 0.000 0.196 287 E C 1.081 177.669 176.600 -0.021 0.000 0.998 287 E CA 1.368 57.748 56.400 -0.034 0.000 0.806 287 E CB -0.201 29.477 29.700 -0.035 0.000 0.738 287 E HN 0.228 nan 8.360 nan 0.000 0.459 288 N N -0.727 117.964 118.700 -0.015 0.000 2.461 288 N HA 0.042 4.783 4.740 0.002 0.000 0.188 288 N C 1.118 176.626 175.510 -0.003 0.000 1.134 288 N CA -0.134 52.912 53.050 -0.005 0.000 0.878 288 N CB 0.124 38.613 38.487 0.003 0.000 0.972 288 N HN 0.190 nan 8.380 nan 0.000 0.456 289 L N 0.783 122.002 121.223 -0.007 0.000 2.179 289 L HA -0.026 4.315 4.340 0.002 0.000 0.208 289 L C 1.177 178.043 176.870 -0.006 0.000 1.096 289 L CA 0.569 55.405 54.840 -0.006 0.000 0.779 289 L CB -0.089 41.965 42.059 -0.010 0.000 0.922 289 L HN 0.247 nan 8.230 nan 0.000 0.443 290 R N 1.566 122.061 120.500 -0.009 0.000 2.500 290 R HA 0.387 4.728 4.340 0.002 0.000 0.277 290 R C -0.445 175.851 176.300 -0.006 0.000 1.026 290 R CA -0.831 55.264 56.100 -0.009 0.000 1.058 290 R CB 0.797 31.090 30.300 -0.011 0.000 1.078 290 R HN -0.059 nan 8.270 nan 0.000 0.509 291 K N 0.481 120.878 120.400 -0.005 0.000 2.118 291 K HA 0.396 4.717 4.320 0.002 0.000 0.264 291 K C -0.129 176.468 176.600 -0.005 0.000 1.000 291 K CA -0.783 55.501 56.287 -0.004 0.000 0.929 291 K CB 0.924 33.422 32.500 -0.003 0.000 1.021 291 K HN 0.622 nan 8.250 nan 0.000 0.463 292 K N 0.765 121.162 120.400 -0.005 0.000 2.219 292 K HA 0.573 4.894 4.320 0.002 0.000 0.258 292 K C 0.528 177.125 176.600 -0.005 0.000 1.008 292 K CA 0.031 56.315 56.287 -0.005 0.000 0.928 292 K CB 0.350 nan 32.500 nan 0.000 0.983 292 K HN 0.987 nan 8.250 nan 0.000 0.484 293 G N 0.000 108.797 108.800 -0.005 0.000 5.446 293 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 293 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 293 G CA 0.000 nan 45.100 nan 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925