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 1tup_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.607 174.600 0.011 0.000 1.055 96 S CA 0.000 58.202 58.200 0.004 0.000 1.107 96 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 97 V N 2.301 122.219 119.914 0.006 0.000 3.048 97 V HA 0.793 4.913 4.120 -0.000 0.000 0.303 97 V C -2.647 173.449 176.094 0.003 0.000 1.214 97 V CA -0.801 61.504 62.300 0.009 0.000 0.984 97 V CB 1.759 33.591 31.823 0.015 0.000 1.054 97 V HN 0.916 nan 8.190 nan 0.000 0.430 98 P HA 0.632 nan 4.420 nan 0.000 0.304 98 P C -0.925 176.377 177.300 0.003 0.000 1.381 98 P CA -0.584 62.516 63.100 -0.001 0.000 0.995 98 P CB 2.037 33.736 31.700 -0.003 0.000 1.194 99 S N 0.771 116.473 115.700 0.003 0.000 2.601 99 S HA 0.173 4.643 4.470 -0.000 0.000 0.271 99 S C 0.518 175.131 174.600 0.022 0.000 1.305 99 S CA -0.558 57.649 58.200 0.011 0.000 1.022 99 S CB 0.330 63.535 63.200 0.009 0.000 0.940 99 S HN 0.494 nan 8.310 nan 0.000 0.525 100 Q N 2.009 121.826 119.800 0.029 0.000 2.302 100 Q HA 0.290 4.630 4.340 -0.000 0.000 0.332 100 Q C -0.579 175.458 176.000 0.062 0.000 0.913 100 Q CA -0.298 55.530 55.803 0.040 0.000 1.098 100 Q CB -0.146 28.608 28.738 0.026 0.000 1.236 100 Q HN 0.354 nan 8.270 nan 0.000 0.436 101 K N 1.859 122.299 120.400 0.068 0.000 2.281 101 K HA 0.149 4.469 4.320 -0.000 0.000 0.272 101 K C -0.283 176.397 176.600 0.132 0.000 1.048 101 K CA -0.184 56.154 56.287 0.084 0.000 0.898 101 K CB 1.165 33.702 32.500 0.062 0.000 1.128 101 K HN 0.209 nan 8.250 nan 0.000 0.460 102 T N 3.145 117.786 114.554 0.145 0.000 2.905 102 T HA -0.121 4.229 4.350 -0.000 0.000 0.299 102 T C -0.621 174.232 174.700 0.254 0.000 1.024 102 T CA 0.454 62.668 62.100 0.189 0.000 1.151 102 T CB 0.100 69.059 68.868 0.152 0.000 0.987 102 T HN 0.598 nan 8.240 nan 0.000 0.535 103 Y N 3.965 124.347 120.300 0.136 0.000 2.497 103 Y HA 0.309 4.859 4.550 -0.000 0.000 0.333 103 Y C 0.094 176.100 175.900 0.176 0.000 1.046 103 Y CA -0.857 57.318 58.100 0.124 0.000 1.160 103 Y CB 0.500 39.017 38.460 0.095 0.000 1.123 103 Y HN 0.851 nan 8.280 nan 0.000 0.638 104 Q N 2.385 122.229 119.800 0.074 0.000 2.257 104 Q HA 0.379 4.719 4.340 -0.000 0.000 0.273 104 Q C 0.409 176.283 176.000 -0.209 0.000 1.153 104 Q CA 0.636 56.471 55.803 0.053 0.000 0.922 104 Q CB 0.369 29.129 28.738 0.036 0.000 1.242 104 Q HN 0.824 nan 8.270 nan 0.000 0.409 105 G N 1.325 109.950 108.800 -0.292 0.000 2.702 105 G HA2 0.132 4.092 3.960 -0.000 0.000 0.254 105 G HA3 0.132 4.092 3.960 -0.000 0.000 0.254 105 G C 0.569 175.276 174.900 -0.323 0.000 1.380 105 G CA -0.122 44.582 45.100 -0.660 0.000 1.042 105 G HN 0.749 nan 8.290 nan 0.000 0.557 106 S N -1.380 114.104 115.700 -0.359 0.000 2.504 106 S HA -0.223 4.247 4.470 -0.000 0.000 0.257 106 S C 1.399 175.615 174.600 -0.640 0.000 0.986 106 S CA 1.778 59.714 58.200 -0.440 0.000 0.965 106 S CB -0.501 62.417 63.200 -0.470 0.000 0.744 106 S HN 0.530 nan 8.310 nan 0.000 0.523 107 Y N 0.889 121.137 120.300 -0.086 0.000 2.462 107 Y HA 0.437 4.987 4.550 -0.000 0.000 0.253 107 Y C 1.667 177.568 175.900 0.002 0.000 1.095 107 Y CA -0.316 57.758 58.100 -0.045 0.000 1.283 107 Y CB -0.043 38.373 38.460 -0.073 0.000 1.138 107 Y HN 0.334 nan 8.280 nan 0.000 0.522 108 G N 1.401 110.262 108.800 0.102 0.000 2.368 108 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.290 108 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.290 108 G C -0.377 174.639 174.900 0.193 0.000 1.098 108 G CA -0.396 44.763 45.100 0.098 0.000 1.073 108 G HN 0.212 nan 8.290 nan 0.000 0.511 109 F N 1.509 121.488 119.950 0.049 0.000 2.504 109 F HA 0.691 5.218 4.527 -0.000 0.000 0.369 109 F C 0.812 176.668 175.800 0.094 0.000 1.082 109 F CA -0.521 57.522 58.000 0.072 0.000 1.216 109 F CB 0.521 39.556 39.000 0.057 0.000 1.108 109 F HN 0.401 nan 8.300 nan 0.000 0.554 110 R N 5.292 125.593 120.500 -0.331 0.000 2.740 110 R HA 0.655 4.995 4.340 -0.000 0.000 0.273 110 R C -1.577 174.488 176.300 -0.391 0.000 0.998 110 R CA -0.967 54.938 56.100 -0.326 0.000 0.900 110 R CB 1.993 32.228 30.300 -0.108 0.000 1.223 110 R HN 0.600 nan 8.270 nan 0.000 0.466 111 L N 0.409 121.451 121.223 -0.302 0.000 2.334 111 L HA 0.832 5.172 4.340 -0.000 0.000 0.273 111 L C 0.439 177.190 176.870 -0.199 0.000 1.013 111 L CA -0.919 53.770 54.840 -0.250 0.000 0.816 111 L CB 2.037 43.926 42.059 -0.283 0.000 1.278 111 L HN 0.720 nan 8.230 nan 0.000 0.431 112 G N 0.634 109.270 108.800 -0.274 0.000 2.537 112 G HA2 0.809 4.769 3.960 -0.000 0.000 0.308 112 G HA3 0.809 4.769 3.960 -0.000 0.000 0.308 112 G C -1.615 172.858 174.900 -0.712 0.000 1.237 112 G CA -0.359 44.602 45.100 -0.233 0.000 0.968 112 G HN 0.283 nan 8.290 nan 0.000 0.481 113 F N -0.538 119.264 119.950 -0.248 0.000 2.588 113 F HA 0.489 5.016 4.527 -0.000 0.000 0.310 113 F C 0.399 176.152 175.800 -0.078 0.000 1.082 113 F CA -0.873 56.950 58.000 -0.295 0.000 0.929 113 F CB 1.939 40.472 39.000 -0.779 0.000 1.254 113 F HN 0.168 nan 8.300 nan 0.000 0.455 114 L N 1.712 123.022 121.223 0.144 0.000 2.476 114 L HA 0.167 4.507 4.340 -0.000 0.000 0.255 114 L C 0.425 177.420 176.870 0.209 0.000 1.218 114 L CA -0.472 54.463 54.840 0.158 0.000 0.819 114 L CB 0.312 42.449 42.059 0.129 0.000 1.119 114 L HN 0.621 nan 8.230 nan 0.000 0.485 115 H N 0.736 119.870 119.070 0.108 0.000 2.914 115 H HA 0.134 4.690 4.556 0.000 0.000 0.264 115 H C 0.446 175.827 175.328 0.088 0.000 1.433 115 H CA -0.264 55.844 56.048 0.100 0.000 1.342 115 H CB 1.025 30.829 29.762 0.071 0.000 1.582 115 H HN 0.614 nan 8.280 nan 0.000 0.525 116 S N 2.540 118.153 115.700 -0.144 0.000 2.371 116 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 116 S C 0.934 175.470 174.600 -0.106 0.000 1.029 116 S CA 0.737 58.894 58.200 -0.072 0.000 0.978 116 S CB 0.105 63.308 63.200 0.006 0.000 0.833 116 S HN 1.022 nan 8.310 nan 0.000 0.466 117 G N -0.152 108.517 108.800 -0.219 0.000 2.570 117 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 117 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 117 G C -0.238 174.601 174.900 -0.103 0.000 1.257 117 G CA -0.351 44.679 45.100 -0.116 0.000 0.846 117 G HN 0.114 nan 8.290 nan 0.000 0.627 118 T N 0.920 115.428 114.554 -0.078 0.000 3.266 118 T HA 0.637 4.987 4.350 -0.000 0.000 0.278 118 T C 1.168 175.834 174.700 -0.057 0.000 1.010 118 T CA 0.965 63.013 62.100 -0.086 0.000 0.909 118 T CB 0.284 69.090 68.868 -0.104 0.000 1.122 118 T HN 1.717 nan 8.240 nan 0.000 0.536 119 A N 1.691 124.492 122.820 -0.033 0.000 2.492 119 A HA 0.286 4.606 4.320 -0.000 0.000 0.236 119 A C 0.578 178.150 177.584 -0.020 0.000 1.078 119 A CA -0.097 51.929 52.037 -0.019 0.000 0.773 119 A CB 0.177 19.175 19.000 -0.004 0.000 1.023 119 A HN 0.403 nan 8.150 nan 0.000 0.504 120 K N 0.767 121.159 120.400 -0.012 0.000 2.349 120 K HA 0.288 4.608 4.320 -0.000 0.000 0.289 120 K C -0.133 176.471 176.600 0.006 0.000 1.064 120 K CA 0.809 57.092 56.287 -0.007 0.000 0.947 120 K CB -0.028 32.470 32.500 -0.004 0.000 1.007 120 K HN 0.840 nan 8.250 nan 0.000 0.478 121 S N 0.629 116.337 115.700 0.013 0.000 3.305 121 S HA -0.137 4.333 4.470 -0.000 0.000 0.279 121 S C -0.029 174.592 174.600 0.034 0.000 1.292 121 S CA 0.343 58.560 58.200 0.029 0.000 0.914 121 S CB -1.658 61.559 63.200 0.029 0.000 1.125 121 S HN 0.561 nan 8.310 nan 0.000 0.668 122 V N 1.999 121.928 119.914 0.026 0.000 2.763 122 V HA 0.108 4.228 4.120 -0.000 0.000 0.306 122 V C 1.814 177.944 176.094 0.060 0.000 1.059 122 V CA 1.655 63.975 62.300 0.033 0.000 1.138 122 V CB 1.245 33.077 31.823 0.015 0.000 0.940 122 V HN 0.607 nan 8.190 nan 0.000 0.489 123 T N 4.649 119.244 114.554 0.068 0.000 2.684 123 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 123 T C 0.449 175.223 174.700 0.125 0.000 1.036 123 T CA 1.917 64.071 62.100 0.090 0.000 1.148 123 T CB -0.126 68.791 68.868 0.082 0.000 0.863 123 T HN 0.792 nan 8.240 nan 0.000 0.436 124 C N 0.550 119.928 119.300 0.131 0.000 2.782 124 C HA 0.678 5.138 4.460 -0.000 0.000 0.328 124 C C -0.826 174.255 174.990 0.150 0.000 1.145 124 C CA -0.482 58.640 59.018 0.173 0.000 1.358 124 C CB 1.451 29.313 27.740 0.203 0.000 1.841 124 C HN 0.340 nan 8.230 nan 0.000 0.477 125 T N 3.641 118.303 114.554 0.181 0.000 3.291 125 T HA 0.492 4.842 4.350 -0.000 0.000 0.344 125 T C -2.119 172.706 174.700 0.208 0.000 1.293 125 T CA -0.205 61.975 62.100 0.134 0.000 1.108 125 T CB 0.984 69.864 68.868 0.020 0.000 1.231 125 T HN 0.670 nan 8.240 nan 0.000 0.474 126 Y N 2.642 122.945 120.300 0.006 0.000 2.377 126 Y HA 0.699 5.249 4.550 -0.000 0.000 0.339 126 Y C -0.251 175.607 175.900 -0.070 0.000 1.011 126 Y CA -0.633 57.431 58.100 -0.060 0.000 1.093 126 Y CB 1.991 40.368 38.460 -0.139 0.000 1.201 126 Y HN 0.505 nan 8.280 nan 0.000 0.455 127 S N 8.627 123.797 115.700 -0.883 0.000 2.474 127 S HA 0.257 4.727 4.470 -0.000 0.000 0.320 127 S C -1.867 172.252 174.600 -0.802 0.000 1.067 127 S CA -1.574 56.261 58.200 -0.609 0.000 1.127 127 S CB 0.889 63.915 63.200 -0.290 0.000 0.971 127 S HN 0.620 nan 8.310 nan 0.000 0.472 128 P HA -0.167 nan 4.420 nan 0.000 0.216 128 P C 1.243 178.483 177.300 -0.100 0.000 1.154 128 P CA 1.268 64.299 63.100 -0.116 0.000 0.865 128 P CB 0.171 31.908 31.700 0.062 0.000 0.789 129 A N -0.847 121.910 122.820 -0.105 0.000 1.930 129 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 129 A C 2.154 179.700 177.584 -0.064 0.000 1.175 129 A CA 1.273 53.273 52.037 -0.062 0.000 0.627 129 A CB -1.371 17.596 19.000 -0.054 0.000 0.815 129 A HN 0.089 nan 8.150 nan 0.000 0.443 130 L N -0.497 120.663 121.223 -0.105 0.000 2.307 130 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 130 L C 1.009 177.823 176.870 -0.094 0.000 1.099 130 L CA 1.442 56.241 54.840 -0.068 0.000 0.816 130 L CB -1.503 40.546 42.059 -0.016 0.000 0.952 130 L HN 0.754 nan 8.230 nan 0.000 0.455 131 N N 0.595 119.174 118.700 -0.202 0.000 2.758 131 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 131 N C 0.022 175.457 175.510 -0.127 0.000 1.076 131 N CA 0.333 53.305 53.050 -0.131 0.000 0.696 131 N CB -0.388 38.133 38.487 0.057 0.000 0.979 131 N HN 0.284 nan 8.380 nan 0.000 0.550 132 K N 1.189 121.381 120.400 -0.348 0.000 2.443 132 K HA 0.336 4.656 4.320 -0.000 0.000 0.252 132 K C -0.437 176.113 176.600 -0.083 0.000 0.933 132 K CA -0.601 55.597 56.287 -0.148 0.000 0.792 132 K CB 1.494 33.934 32.500 -0.100 0.000 1.185 132 K HN 0.232 nan 8.250 nan 0.000 0.425 133 M N 3.761 123.404 119.600 0.072 0.000 2.211 133 M HA 0.338 4.818 4.480 -0.000 0.000 0.356 133 M C -1.474 174.861 176.300 0.059 0.000 1.216 133 M CA -0.064 55.349 55.300 0.188 0.000 1.134 133 M CB 0.359 33.130 32.600 0.285 0.000 1.564 133 M HN 0.429 nan 8.290 nan 0.000 0.463 134 F N 5.145 125.105 119.950 0.018 0.000 2.496 134 F HA 0.467 4.994 4.527 -0.000 0.000 0.341 134 F C -0.106 175.715 175.800 0.036 0.000 1.134 134 F CA -0.811 57.187 58.000 -0.004 0.000 0.968 134 F CB 1.117 40.101 39.000 -0.027 0.000 1.205 134 F HN 0.739 nan 8.300 nan 0.000 0.436 135 C N 0.660 120.052 119.300 0.153 0.000 3.213 135 C HA 0.827 5.287 4.460 -0.000 0.000 0.319 135 C C -0.754 174.314 174.990 0.130 0.000 1.386 135 C CA -1.035 58.081 59.018 0.162 0.000 1.494 135 C CB 1.566 29.433 27.740 0.212 0.000 1.905 135 C HN 0.770 nan 8.230 nan 0.000 0.456 136 Q N 0.599 120.482 119.800 0.138 0.000 2.226 136 Q HA 0.541 4.881 4.340 -0.000 0.000 0.256 136 Q C -0.613 175.464 176.000 0.129 0.000 0.962 136 Q CA -0.633 55.238 55.803 0.113 0.000 0.887 136 Q CB 1.918 30.712 28.738 0.093 0.000 1.282 136 Q HN 0.730 nan 8.270 nan 0.000 0.449 137 L N 1.645 122.928 121.223 0.101 0.000 2.578 137 L HA -0.033 4.307 4.340 -0.000 0.000 0.279 137 L C 0.569 177.486 176.870 0.078 0.000 1.227 137 L CA 1.050 55.944 54.840 0.090 0.000 0.900 137 L CB 0.128 42.205 42.059 0.031 0.000 1.144 137 L HN 1.058 nan 8.230 nan 0.000 0.496 138 A N 2.565 125.439 122.820 0.090 0.000 3.661 138 A HA -0.203 4.117 4.320 -0.000 0.000 0.269 138 A C 0.676 178.308 177.584 0.081 0.000 1.056 138 A CA 1.255 53.332 52.037 0.066 0.000 1.159 138 A CB -1.559 17.456 19.000 0.026 0.000 1.105 138 A HN 0.641 nan 8.150 nan 0.000 0.907 139 K N 1.147 121.613 120.400 0.111 0.000 2.168 139 K HA 0.417 4.737 4.320 -0.000 0.000 0.258 139 K C 0.313 176.999 176.600 0.142 0.000 1.010 139 K CA 0.213 56.566 56.287 0.111 0.000 0.929 139 K CB 0.129 32.698 32.500 0.115 0.000 0.998 139 K HN 0.386 nan 8.250 nan 0.000 0.479 140 T N 1.470 116.096 114.554 0.119 0.000 2.817 140 T HA 0.046 4.396 4.350 -0.000 0.000 0.295 140 T C 0.045 174.879 174.700 0.222 0.000 0.958 140 T CA 0.035 62.224 62.100 0.149 0.000 1.157 140 T CB -0.224 68.700 68.868 0.094 0.000 0.898 140 T HN 0.403 nan 8.240 nan 0.000 0.536 141 C N 7.788 127.256 119.300 0.281 0.000 2.357 141 C HA 0.365 4.825 4.460 -0.000 0.000 0.300 141 C C -2.219 172.938 174.990 0.279 0.000 1.074 141 C CA -1.830 57.395 59.018 0.345 0.000 1.566 141 C CB -0.383 27.678 27.740 0.535 0.000 1.791 141 C HN 0.632 nan 8.230 nan 0.000 0.415 142 P HA 0.324 nan 4.420 nan 0.000 0.276 142 P C -0.650 176.597 177.300 -0.087 0.000 1.235 142 P CA 0.148 63.247 63.100 -0.002 0.000 0.772 142 P CB 0.916 32.617 31.700 0.002 0.000 0.871 143 V N 4.605 124.385 119.914 -0.223 0.000 2.443 143 V HA 0.248 4.368 4.120 -0.000 0.000 0.293 143 V C -0.006 175.858 176.094 -0.385 0.000 1.021 143 V CA -0.545 61.513 62.300 -0.404 0.000 0.848 143 V CB 1.483 33.267 31.823 -0.065 0.000 0.998 143 V HN 0.451 nan 8.190 nan 0.000 0.424 144 Q N 4.611 124.135 119.800 -0.461 0.000 2.243 144 Q HA 0.659 4.999 4.340 -0.000 0.000 0.252 144 Q C -1.047 174.868 176.000 -0.141 0.000 0.909 144 Q CA -0.427 55.225 55.803 -0.251 0.000 0.922 144 Q CB 2.041 30.715 28.738 -0.107 0.000 1.215 144 Q HN 0.622 nan 8.270 nan 0.000 0.427 145 L N 2.262 123.403 121.223 -0.136 0.000 2.265 145 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 145 L C -1.058 175.752 176.870 -0.102 0.000 1.033 145 L CA -0.535 54.329 54.840 0.040 0.000 0.814 145 L CB 0.373 42.617 42.059 0.308 0.000 1.203 145 L HN 0.520 nan 8.230 nan 0.000 0.423 146 W N 4.112 125.411 121.300 -0.001 0.000 2.411 146 W HA 0.606 5.266 4.660 -0.000 0.000 0.317 146 W C -0.293 176.273 176.519 0.078 0.000 1.030 146 W CA -0.714 56.642 57.345 0.018 0.000 1.239 146 W CB 1.804 31.234 29.460 -0.051 0.000 1.304 146 W HN 0.222 nan 8.180 nan 0.000 0.437 147 V N -0.536 119.555 119.914 0.294 0.000 2.994 147 V HA 0.533 4.653 4.120 -0.000 0.000 0.318 147 V C 0.091 176.317 176.094 0.220 0.000 1.085 147 V CA -0.638 61.810 62.300 0.247 0.000 0.998 147 V CB 2.367 34.286 31.823 0.161 0.000 1.063 147 V HN 0.439 nan 8.190 nan 0.000 0.447 148 D N 0.793 121.302 120.400 0.181 0.000 2.301 148 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 148 D C 0.496 176.870 176.300 0.122 0.000 0.979 148 D CA 1.230 55.310 54.000 0.135 0.000 0.874 148 D CB 0.554 41.406 40.800 0.086 0.000 0.968 148 D HN 0.828 nan 8.370 nan 0.000 0.510 149 S N -0.920 114.876 115.700 0.159 0.000 2.572 149 S HA 0.325 4.795 4.470 -0.000 0.000 0.274 149 S C -0.367 174.375 174.600 0.235 0.000 1.150 149 S CA -0.882 57.421 58.200 0.172 0.000 0.944 149 S CB 1.896 65.178 63.200 0.136 0.000 1.071 149 S HN -0.201 nan 8.310 nan 0.000 0.479 150 T N 5.237 119.887 114.554 0.160 0.000 2.871 150 T HA 0.236 4.586 4.350 -0.000 0.000 0.296 150 T C -2.116 172.604 174.700 0.033 0.000 0.998 150 T CA 0.044 62.209 62.100 0.108 0.000 1.162 150 T CB -0.257 68.680 68.868 0.116 0.000 0.947 150 T HN 0.420 nan 8.240 nan 0.000 0.536 151 P HA 0.294 nan 4.420 nan 0.000 0.274 151 P C -2.258 174.886 177.300 -0.260 0.000 1.246 151 P CA -1.578 61.054 63.100 -0.780 0.000 0.795 151 P CB -0.312 30.745 31.700 -1.072 0.000 1.006 152 P HA 0.274 nan 4.420 nan 0.000 0.282 152 P C -2.502 174.779 177.300 -0.032 0.000 1.286 152 P CA -1.309 61.767 63.100 -0.040 0.000 0.777 152 P CB -1.366 30.335 31.700 0.001 0.000 1.184 153 P HA 0.237 nan 4.420 nan 0.000 0.276 153 P C 0.835 178.131 177.300 -0.007 0.000 1.244 153 P CA 0.521 63.623 63.100 0.004 0.000 0.801 153 P CB 0.223 31.925 31.700 0.004 0.000 1.006 154 G N -0.004 108.794 108.800 -0.003 0.000 2.241 154 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 154 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 154 G C 0.282 175.173 174.900 -0.016 0.000 0.998 154 G CA 0.134 45.228 45.100 -0.010 0.000 0.621 154 G HN 0.617 nan 8.290 nan 0.000 0.519 155 T N 2.329 116.870 114.554 -0.022 0.000 2.867 155 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 155 T C 0.665 175.374 174.700 0.015 0.000 0.989 155 T CA 0.474 62.545 62.100 -0.049 0.000 1.159 155 T CB 0.924 69.716 68.868 -0.127 0.000 0.928 155 T HN 0.486 nan 8.240 nan 0.000 0.538 156 R N 1.516 122.004 120.500 -0.019 0.000 2.873 156 R HA 0.721 5.061 4.340 -0.000 0.000 0.264 156 R C -1.136 175.157 176.300 -0.012 0.000 1.026 156 R CA -0.883 55.218 56.100 0.002 0.000 1.002 156 R CB 1.709 32.001 30.300 -0.014 0.000 1.174 156 R HN 0.373 nan 8.270 nan 0.000 0.488 157 V N 1.734 121.661 119.914 0.021 0.000 2.495 157 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 157 V C -0.332 175.796 176.094 0.058 0.000 1.031 157 V CA -0.815 61.507 62.300 0.037 0.000 0.871 157 V CB 1.609 33.501 31.823 0.114 0.000 0.988 157 V HN 0.642 nan 8.190 nan 0.000 0.432 158 R N 2.706 123.242 120.500 0.059 0.000 2.686 158 R HA 0.844 5.184 4.340 -0.000 0.000 0.286 158 R C -0.885 175.466 176.300 0.085 0.000 0.969 158 R CA -0.387 55.750 56.100 0.062 0.000 0.898 158 R CB 2.044 32.359 30.300 0.025 0.000 1.183 158 R HN 0.876 nan 8.270 nan 0.000 0.456 159 A N 4.652 127.506 122.820 0.056 0.000 2.374 159 A HA 0.758 5.078 4.320 -0.000 0.000 0.317 159 A C -0.933 176.626 177.584 -0.041 0.000 1.094 159 A CA -0.829 51.182 52.037 -0.044 0.000 0.765 159 A CB 1.613 20.434 19.000 -0.298 0.000 1.268 159 A HN 0.854 nan 8.150 nan 0.000 0.438 160 M N 1.978 121.539 119.600 -0.066 0.000 2.471 160 M HA 0.709 5.189 4.480 -0.000 0.000 0.284 160 M C -1.371 174.879 176.300 -0.083 0.000 1.203 160 M CA -0.470 54.807 55.300 -0.040 0.000 0.915 160 M CB 1.827 34.420 32.600 -0.012 0.000 1.734 160 M HN 1.185 nan 8.290 nan 0.000 0.485 161 A N 3.823 126.596 122.820 -0.079 0.000 2.311 161 A HA 0.984 5.304 4.320 -0.000 0.000 0.334 161 A C -0.831 176.658 177.584 -0.157 0.000 1.139 161 A CA -0.767 51.189 52.037 -0.135 0.000 0.830 161 A CB 0.968 19.890 19.000 -0.130 0.000 1.234 161 A HN 1.211 nan 8.150 nan 0.000 0.483 162 I N -2.829 117.617 120.570 -0.206 0.000 2.918 162 I HA 0.573 4.743 4.170 -0.000 0.000 0.301 162 I C -1.507 174.460 176.117 -0.251 0.000 1.312 162 I CA -1.011 60.188 61.300 -0.168 0.000 1.007 162 I CB 1.525 39.492 38.000 -0.054 0.000 1.281 162 I HN 0.576 nan 8.210 nan 0.000 0.440 163 Y N 2.846 123.135 120.300 -0.019 0.000 2.411 163 Y HA 0.194 4.744 4.550 0.000 0.000 0.333 163 Y C 1.558 177.460 175.900 0.004 0.000 1.186 163 Y CA 0.140 58.234 58.100 -0.010 0.000 1.381 163 Y CB 0.912 39.388 38.460 0.025 0.000 1.273 163 Y HN 0.637 nan 8.280 nan 0.000 0.546 164 K N 1.521 121.984 120.400 0.105 0.000 2.097 164 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 164 K C -0.162 176.497 176.600 0.098 0.000 1.050 164 K CA 0.872 57.196 56.287 0.061 0.000 0.938 164 K CB 0.130 32.641 32.500 0.018 0.000 0.718 164 K HN 0.753 nan 8.250 nan 0.000 0.442 165 Q N 0.505 120.404 119.800 0.164 0.000 2.332 165 Q HA 0.003 4.343 4.340 -0.000 0.000 0.263 165 Q C 1.160 177.221 176.000 0.102 0.000 0.979 165 Q CA -0.029 55.860 55.803 0.143 0.000 0.885 165 Q CB 1.497 30.363 28.738 0.214 0.000 1.218 165 Q HN 0.228 nan 8.270 nan 0.000 0.405 166 S N 2.500 118.217 115.700 0.029 0.000 2.389 166 S HA -0.394 4.076 4.470 -0.000 0.000 0.229 166 S C 1.533 176.109 174.600 -0.040 0.000 1.048 166 S CA 1.948 60.145 58.200 -0.005 0.000 1.117 166 S CB -0.524 62.663 63.200 -0.022 0.000 1.020 166 S HN 0.713 nan 8.310 nan 0.000 0.430 167 Q N 1.357 121.074 119.800 -0.137 0.000 2.061 167 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 167 Q C 1.969 177.865 176.000 -0.173 0.000 0.984 167 Q CA 2.119 57.797 55.803 -0.208 0.000 0.846 167 Q CB -1.194 27.326 28.738 -0.363 0.000 0.902 167 Q HN 0.868 nan 8.270 nan 0.000 0.421 168 H N -0.289 118.751 119.070 -0.049 0.000 2.545 168 H HA 0.096 4.652 4.556 -0.000 0.000 0.282 168 H C 1.496 176.840 175.328 0.027 0.000 1.020 168 H CA 0.675 56.660 56.048 -0.104 0.000 1.243 168 H CB -0.076 29.580 29.762 -0.176 0.000 1.377 168 H HN 0.186 nan 8.280 nan 0.000 0.581 169 M N 0.076 119.781 119.600 0.175 0.000 2.446 169 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 169 M C 1.402 177.774 176.300 0.120 0.000 1.066 169 M CA 1.283 56.679 55.300 0.160 0.000 1.087 169 M CB -0.048 32.606 32.600 0.090 0.000 1.406 169 M HN 0.334 nan 8.290 nan 0.000 0.459 170 T N -2.230 112.376 114.554 0.086 0.000 3.057 170 T HA 0.052 4.402 4.350 -0.000 0.000 0.254 170 T C 0.651 175.394 174.700 0.071 0.000 1.094 170 T CA 0.053 62.189 62.100 0.060 0.000 1.088 170 T CB -0.048 68.838 68.868 0.030 0.000 0.934 170 T HN 0.365 nan 8.240 nan 0.000 0.497 171 E N 2.434 122.690 120.200 0.093 0.000 2.166 171 E HA 0.250 4.600 4.350 -0.000 0.000 0.279 171 E C -0.548 176.151 176.600 0.166 0.000 1.095 171 E CA -0.333 56.113 56.400 0.076 0.000 0.888 171 E CB 0.627 30.294 29.700 -0.054 0.000 1.041 171 E HN 0.069 nan 8.360 nan 0.000 0.414 172 V N 5.063 125.020 119.914 0.071 0.000 2.584 172 V HA -0.103 4.017 4.120 -0.000 0.000 0.303 172 V C 0.415 176.548 176.094 0.064 0.000 1.035 172 V CA 0.208 62.508 62.300 0.001 0.000 1.172 172 V CB 0.648 32.414 31.823 -0.095 0.000 0.896 172 V HN 0.409 nan 8.190 nan 0.000 0.486 173 V N 7.753 127.682 119.914 0.025 0.000 2.530 173 V HA 0.530 4.650 4.120 -0.000 0.000 0.282 173 V C 0.403 176.500 176.094 0.004 0.000 1.048 173 V CA -0.082 62.233 62.300 0.026 0.000 0.997 173 V CB 0.744 32.419 31.823 -0.247 0.000 0.987 173 V HN 1.114 nan 8.190 nan 0.000 0.477 174 R N 3.330 123.891 120.500 0.102 0.000 2.747 174 R HA 0.617 4.957 4.340 -0.000 0.000 0.272 174 R C -0.826 175.571 176.300 0.161 0.000 1.032 174 R CA -1.215 54.989 56.100 0.172 0.000 0.896 174 R CB 1.367 31.817 30.300 0.251 0.000 1.253 174 R HN 0.380 nan 8.270 nan 0.000 0.461 175 R N 0.372 120.971 120.500 0.164 0.000 2.643 175 R HA 0.134 4.474 4.340 -0.000 0.000 0.270 175 R C 0.352 176.734 176.300 0.137 0.000 1.061 175 R CA 0.139 56.329 56.100 0.149 0.000 1.107 175 R CB 0.313 30.693 30.300 0.134 0.000 0.999 175 R HN 0.762 nan 8.270 nan 0.000 0.460 176 C N 2.545 121.937 119.300 0.153 0.000 2.700 176 C HA 0.200 4.660 4.460 -0.000 0.000 0.397 176 C C -1.078 173.964 174.990 0.086 0.000 1.301 176 C CA -1.587 57.497 59.018 0.111 0.000 2.219 176 C CB 0.359 28.161 27.740 0.103 0.000 2.699 176 C HN 0.631 nan 8.230 nan 0.000 0.669 177 P HA -0.169 nan 4.420 nan 0.000 0.215 177 P C 1.469 178.794 177.300 0.043 0.000 1.157 177 P CA 2.297 65.424 63.100 0.045 0.000 0.868 177 P CB -0.333 31.388 31.700 0.036 0.000 0.788 178 H N -0.471 118.559 119.070 -0.067 0.000 2.253 178 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 178 H C 2.023 177.314 175.328 -0.061 0.000 1.074 178 H CA 2.129 58.111 56.048 -0.110 0.000 1.263 178 H CB -1.140 28.487 29.762 -0.225 0.000 1.363 178 H HN 0.228 nan 8.280 nan 0.000 0.489 179 H N -0.825 118.190 119.070 -0.093 0.000 2.422 179 H HA -0.109 4.447 4.556 0.000 0.000 0.298 179 H C 2.328 177.590 175.328 -0.109 0.000 1.098 179 H CA 1.136 57.102 56.048 -0.136 0.000 1.315 179 H CB 0.126 29.895 29.762 0.012 0.000 1.382 179 H HN 0.640 nan 8.280 nan 0.000 0.523 180 E N 1.319 121.553 120.200 0.057 0.000 2.072 180 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 180 E C 2.398 178.984 176.600 -0.022 0.000 0.982 180 E CA 0.632 57.047 56.400 0.026 0.000 0.803 180 E CB 0.078 29.800 29.700 0.037 0.000 0.755 180 E HN 0.367 nan 8.360 nan 0.000 0.453 181 R N -0.004 120.463 120.500 -0.054 0.000 2.081 181 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 181 R C 1.324 177.573 176.300 -0.086 0.000 1.131 181 R CA 1.776 57.838 56.100 -0.063 0.000 0.960 181 R CB -0.347 29.921 30.300 -0.054 0.000 0.856 181 R HN 0.294 nan 8.270 nan 0.000 0.436 182 C N 1.333 120.537 119.300 -0.160 0.000 2.480 182 C HA 0.285 4.745 4.460 -0.000 0.000 0.317 182 C C 0.926 175.874 174.990 -0.071 0.000 1.300 182 C CA -0.688 58.250 59.018 -0.133 0.000 1.706 182 C CB -1.261 26.340 27.740 -0.231 0.000 1.840 182 C HN 0.413 nan 8.230 nan 0.000 0.596 183 S N 2.058 117.727 115.700 -0.051 0.000 2.576 183 S HA 0.212 4.682 4.470 -0.000 0.000 0.272 183 S C 0.105 174.682 174.600 -0.038 0.000 1.352 183 S CA 0.180 58.359 58.200 -0.035 0.000 1.021 183 S CB 0.368 63.549 63.200 -0.031 0.000 0.887 183 S HN 0.720 nan 8.310 nan 0.000 0.542 184 D N 0.666 121.042 120.400 -0.040 0.000 2.621 184 D HA 0.702 5.342 4.640 -0.000 0.000 0.255 184 D C -0.439 175.826 176.300 -0.058 0.000 1.122 184 D CA -0.567 53.408 54.000 -0.041 0.000 1.096 184 D CB 1.296 42.077 40.800 -0.032 0.000 1.282 184 D HN 0.479 nan 8.370 nan 0.000 0.619 185 S N -1.923 113.742 115.700 -0.058 0.000 2.636 185 S HA 0.400 4.870 4.470 -0.000 0.000 0.268 185 S C -1.759 172.803 174.600 -0.063 0.000 1.159 185 S CA -0.231 57.920 58.200 -0.082 0.000 0.815 185 S CB 0.984 64.122 63.200 -0.103 0.000 1.130 185 S HN 0.603 nan 8.310 nan 0.000 0.471 186 D N -0.279 120.078 120.400 -0.072 0.000 2.535 186 D HA 0.397 5.037 4.640 -0.000 0.000 0.229 186 D C 1.117 177.394 176.300 -0.038 0.000 1.238 186 D CA 0.554 54.528 54.000 -0.043 0.000 0.824 186 D CB 0.116 40.902 40.800 -0.025 0.000 1.045 186 D HN 1.247 nan 8.370 nan 0.000 0.500 187 G N 0.059 108.827 108.800 -0.053 0.000 2.194 187 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.236 187 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.236 187 G C 0.650 175.523 174.900 -0.046 0.000 0.987 187 G CA 0.493 45.568 45.100 -0.041 0.000 0.635 187 G HN 0.395 nan 8.290 nan 0.000 0.520 188 L N -0.552 120.629 121.223 -0.071 0.000 2.688 188 L HA 0.674 5.014 4.340 -0.000 0.000 0.216 188 L C 1.700 178.363 176.870 -0.344 0.000 1.036 188 L CA 0.393 55.189 54.840 -0.072 0.000 0.906 188 L CB -0.400 41.724 42.059 0.108 0.000 1.501 188 L HN 0.385 nan 8.230 nan 0.000 0.489 189 A N 2.067 124.580 122.820 -0.512 0.000 2.520 189 A HA 0.434 4.754 4.320 -0.000 0.000 0.245 189 A C -2.375 174.807 177.584 -0.670 0.000 1.072 189 A CA -0.604 50.796 52.037 -1.062 0.000 0.761 189 A CB -0.693 17.929 19.000 -0.629 0.000 1.004 189 A HN -0.046 nan 8.150 nan 0.000 0.499 190 P HA 0.278 nan 4.420 nan 0.000 0.279 190 P C -2.038 175.149 177.300 -0.188 0.000 1.252 190 P CA -1.623 61.271 63.100 -0.343 0.000 0.811 190 P CB 0.441 31.999 31.700 -0.236 0.000 1.035 191 P HA -0.126 nan 4.420 nan 0.000 0.226 191 P C 1.137 178.429 177.300 -0.014 0.000 1.153 191 P CA 1.260 64.329 63.100 -0.052 0.000 0.777 191 P CB -0.052 31.623 31.700 -0.041 0.000 0.794 192 Q N -0.745 119.042 119.800 -0.021 0.000 2.331 192 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 192 Q C 0.546 176.478 176.000 -0.114 0.000 0.944 192 Q CA 0.794 56.562 55.803 -0.059 0.000 0.892 192 Q CB -1.156 27.510 28.738 -0.120 0.000 0.983 192 Q HN 0.417 nan 8.270 nan 0.000 0.482 193 H N 1.175 120.095 119.070 -0.251 0.000 2.886 193 H HA 0.042 4.598 4.556 -0.000 0.000 0.329 193 H C 0.986 176.336 175.328 0.036 0.000 1.044 193 H CA 0.000 55.992 56.048 -0.094 0.000 1.456 193 H CB 1.729 31.473 29.762 -0.029 0.000 1.464 193 H HN 0.148 nan 8.280 nan 0.000 0.573 194 L N 4.681 126.031 121.223 0.210 0.000 2.127 194 L HA 0.134 4.474 4.340 -0.000 0.000 0.203 194 L C 0.526 177.477 176.870 0.134 0.000 1.080 194 L CA 1.291 56.231 54.840 0.168 0.000 0.768 194 L CB 0.258 42.416 42.059 0.166 0.000 0.924 194 L HN 0.446 nan 8.230 nan 0.000 0.444 195 I N 1.218 121.862 120.570 0.123 0.000 2.331 195 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 195 I C -0.017 176.193 176.117 0.156 0.000 0.998 195 I CA -0.314 60.970 61.300 -0.027 0.000 1.267 195 I CB 0.951 38.866 38.000 -0.142 0.000 1.386 195 I HN 0.150 nan 8.210 nan 0.000 0.476 196 R N 4.199 124.772 120.500 0.122 0.000 2.892 196 R HA 0.754 5.094 4.340 -0.000 0.000 0.265 196 R C -1.316 175.120 176.300 0.226 0.000 1.025 196 R CA -1.025 55.236 56.100 0.269 0.000 0.982 196 R CB 2.710 33.123 30.300 0.188 0.000 1.185 196 R HN 0.302 nan 8.270 nan 0.000 0.484 197 V N 1.505 121.532 119.914 0.188 0.000 2.370 197 V HA 0.183 4.303 4.120 -0.000 0.000 0.283 197 V C -0.030 176.092 176.094 0.046 0.000 1.023 197 V CA -0.547 61.787 62.300 0.056 0.000 0.857 197 V CB 1.405 33.193 31.823 -0.057 0.000 0.985 197 V HN 0.704 nan 8.190 nan 0.000 0.443 198 E N 3.830 124.043 120.200 0.020 0.000 2.266 198 E HA 0.485 4.835 4.350 -0.000 0.000 0.277 198 E C 0.885 177.478 176.600 -0.011 0.000 1.018 198 E CA 0.214 56.620 56.400 0.012 0.000 0.840 198 E CB 1.297 31.002 29.700 0.008 0.000 1.082 198 E HN 1.008 nan 8.360 nan 0.000 0.395 199 G N 3.988 112.774 108.800 -0.024 0.000 2.356 199 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.296 199 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.296 199 G C -0.183 174.703 174.900 -0.025 0.000 1.022 199 G CA 0.704 45.784 45.100 -0.033 0.000 0.961 199 G HN 0.546 nan 8.290 nan 0.000 0.510 200 N N -0.222 118.465 118.700 -0.022 0.000 2.675 200 N HA 0.214 4.954 4.740 -0.000 0.000 0.254 200 N C 1.281 176.777 175.510 -0.024 0.000 1.224 200 N CA -0.674 52.356 53.050 -0.034 0.000 0.777 200 N CB 0.403 38.856 38.487 -0.057 0.000 1.256 200 N HN 0.115 nan 8.380 nan 0.000 0.531 201 L N 1.185 122.396 121.223 -0.020 0.000 2.661 201 L HA -0.057 4.283 4.340 -0.000 0.000 0.236 201 L C 1.508 178.369 176.870 -0.016 0.000 1.176 201 L CA 0.949 55.782 54.840 -0.012 0.000 0.836 201 L CB 0.037 42.086 42.059 -0.017 0.000 0.960 201 L HN 0.306 nan 8.230 nan 0.000 0.455 202 R N -1.546 118.936 120.500 -0.029 0.000 2.472 202 R HA 0.148 4.488 4.340 -0.000 0.000 0.279 202 R C 0.265 176.538 176.300 -0.045 0.000 0.953 202 R CA -0.301 55.778 56.100 -0.034 0.000 1.088 202 R CB 0.927 31.202 30.300 -0.042 0.000 1.197 202 R HN 0.026 nan 8.270 nan 0.000 0.536 203 V N 1.546 121.428 119.914 -0.053 0.000 2.999 203 V HA -0.002 4.118 4.120 -0.000 0.000 0.307 203 V C 0.002 176.028 176.094 -0.114 0.000 1.084 203 V CA 0.532 62.762 62.300 -0.115 0.000 1.155 203 V CB 1.269 33.014 31.823 -0.130 0.000 0.975 203 V HN 0.232 nan 8.190 nan 0.000 0.490 204 E N 4.250 124.318 120.200 -0.221 0.000 2.314 204 E HA 0.378 4.728 4.350 -0.000 0.000 0.272 204 E C -2.144 174.293 176.600 -0.272 0.000 0.884 204 E CA -0.657 55.667 56.400 -0.128 0.000 0.753 204 E CB 1.886 31.553 29.700 -0.055 0.000 1.213 204 E HN 0.668 nan 8.360 nan 0.000 0.432 205 Y N 2.890 123.156 120.300 -0.056 0.000 2.341 205 Y HA 0.347 4.897 4.550 0.000 0.000 0.338 205 Y C -0.185 175.743 175.900 0.047 0.000 0.965 205 Y CA -1.008 57.038 58.100 -0.090 0.000 1.108 205 Y CB 1.542 39.745 38.460 -0.427 0.000 1.180 205 Y HN 0.407 nan 8.280 nan 0.000 0.458 206 L N 1.541 122.958 121.223 0.323 0.000 2.346 206 L HA 0.710 5.050 4.340 -0.000 0.000 0.276 206 L C -1.307 175.778 176.870 0.358 0.000 1.006 206 L CA -1.022 53.987 54.840 0.283 0.000 0.817 206 L CB 2.019 44.163 42.059 0.143 0.000 1.272 206 L HN 0.549 nan 8.230 nan 0.000 0.421 207 D N 2.019 122.585 120.400 0.278 0.000 2.438 207 D HA 0.244 4.884 4.640 -0.000 0.000 0.257 207 D C -1.116 175.278 176.300 0.157 0.000 1.148 207 D CA -0.075 54.093 54.000 0.280 0.000 0.902 207 D CB 0.744 41.729 40.800 0.308 0.000 1.062 207 D HN 0.804 nan 8.370 nan 0.000 0.518 208 D N 1.319 121.772 120.400 0.088 0.000 2.434 208 D HA -0.003 4.637 4.640 -0.000 0.000 0.252 208 D C 1.367 177.556 176.300 -0.185 0.000 1.185 208 D CA 0.301 54.286 54.000 -0.025 0.000 0.886 208 D CB 0.813 41.592 40.800 -0.034 0.000 1.148 208 D HN 0.262 nan 8.370 nan 0.000 0.483 209 R N 2.685 123.060 120.500 -0.209 0.000 2.159 209 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 209 R C 0.744 176.659 176.300 -0.641 0.000 1.131 209 R CA 1.237 57.099 56.100 -0.396 0.000 0.982 209 R CB -0.110 30.073 30.300 -0.195 0.000 0.868 209 R HN 0.594 nan 8.270 nan 0.000 0.453 210 N N -1.466 116.995 118.700 -0.398 0.000 2.236 210 N HA -0.024 4.716 4.740 -0.000 0.000 0.196 210 N C 0.686 176.049 175.510 -0.244 0.000 1.114 210 N CA 0.708 53.570 53.050 -0.313 0.000 0.859 210 N CB 0.906 39.299 38.487 -0.157 0.000 0.982 210 N HN 0.174 nan 8.380 nan 0.000 0.493 211 T N -4.230 110.179 114.554 -0.241 0.000 3.028 211 T HA 0.203 4.553 4.350 -0.000 0.000 0.262 211 T C 0.669 175.421 174.700 0.086 0.000 0.916 211 T CA -0.258 61.812 62.100 -0.049 0.000 0.873 211 T CB -0.028 68.826 68.868 -0.024 0.000 1.232 211 T HN 0.055 nan 8.240 nan 0.000 0.529 212 F N -0.029 119.921 119.950 -0.000 0.000 2.691 212 F HA -0.195 4.332 4.527 0.000 0.000 0.487 212 F C 0.727 176.501 175.800 -0.044 0.000 0.547 212 F CA 0.373 58.374 58.000 0.003 0.000 0.988 212 F CB -1.598 37.403 39.000 0.001 0.000 1.675 212 F HN 0.209 nan 8.300 nan 0.000 0.269 213 R N 1.958 122.490 120.500 0.054 0.000 2.478 213 R HA -0.024 4.316 4.340 -0.000 0.000 0.281 213 R C -0.083 176.209 176.300 -0.015 0.000 0.939 213 R CA 0.839 56.910 56.100 -0.049 0.000 1.120 213 R CB -0.046 30.246 30.300 -0.012 0.000 0.885 213 R HN 0.199 nan 8.270 nan 0.000 0.415 214 H N 0.886 119.935 119.070 -0.035 0.000 2.479 214 H HA 0.548 5.104 4.556 -0.000 0.000 0.335 214 H C -0.046 175.288 175.328 0.010 0.000 1.142 214 H CA -0.618 55.368 56.048 -0.103 0.000 1.234 214 H CB 1.776 31.219 29.762 -0.530 0.000 1.503 214 H HN 0.682 nan 8.280 nan 0.000 0.510 215 S N 0.459 116.334 115.700 0.291 0.000 2.565 215 S HA 0.556 5.026 4.470 -0.000 0.000 0.269 215 S C -1.013 173.716 174.600 0.215 0.000 1.153 215 S CA -0.901 57.428 58.200 0.216 0.000 0.835 215 S CB 1.326 64.589 63.200 0.104 0.000 1.122 215 S HN 0.454 nan 8.310 nan 0.000 0.462 216 V N 0.153 120.102 119.914 0.059 0.000 2.487 216 V HA 0.907 5.027 4.120 -0.000 0.000 0.298 216 V C -0.322 175.715 176.094 -0.094 0.000 1.028 216 V CA -0.782 61.404 62.300 -0.191 0.000 0.860 216 V CB 0.871 32.520 31.823 -0.290 0.000 0.991 216 V HN 0.971 nan 8.190 nan 0.000 0.427 217 V N 5.184 125.016 119.914 -0.137 0.000 2.656 217 V HA 0.819 4.939 4.120 -0.000 0.000 0.307 217 V C -0.755 175.291 176.094 -0.079 0.000 1.051 217 V CA -0.295 61.972 62.300 -0.055 0.000 0.893 217 V CB 2.201 34.006 31.823 -0.030 0.000 0.999 217 V HN 0.833 nan 8.190 nan 0.000 0.426 218 V N 7.707 127.598 119.914 -0.038 0.000 3.046 218 V HA 0.692 4.812 4.120 -0.000 0.000 0.316 218 V C -2.360 173.716 176.094 -0.031 0.000 1.104 218 V CA -2.246 60.022 62.300 -0.054 0.000 1.006 218 V CB 3.073 34.854 31.823 -0.071 0.000 1.058 218 V HN 0.872 nan 8.190 nan 0.000 0.440 219 P HA 0.166 nan 4.420 nan 0.000 0.275 219 P C -1.473 175.810 177.300 -0.029 0.000 1.228 219 P CA -0.007 63.076 63.100 -0.028 0.000 0.786 219 P CB 0.219 31.890 31.700 -0.047 0.000 0.927 220 Y N 1.817 122.066 120.300 -0.086 0.000 2.402 220 Y HA 0.160 4.710 4.550 -0.000 0.000 0.333 220 Y C 0.163 176.009 175.900 -0.090 0.000 1.076 220 Y CA 0.265 58.308 58.100 -0.095 0.000 1.299 220 Y CB 0.430 38.815 38.460 -0.125 0.000 1.197 220 Y HN 0.326 nan 8.280 nan 0.000 0.517 221 E N 8.968 128.589 120.200 -0.965 0.000 2.155 221 E HA 0.297 4.647 4.350 -0.000 0.000 0.264 221 E C -2.526 173.503 176.600 -0.950 0.000 0.886 221 E CA -2.413 53.560 56.400 -0.713 0.000 0.752 221 E CB 1.322 30.787 29.700 -0.391 0.000 1.133 221 E HN 0.511 nan 8.360 nan 0.000 0.414 222 P HA 0.087 nan 4.420 nan 0.000 0.269 222 P C -2.498 174.646 177.300 -0.261 0.000 1.215 222 P CA -1.160 61.731 63.100 -0.347 0.000 0.780 222 P CB -0.224 31.430 31.700 -0.078 0.000 0.898 223 P HA 0.097 nan 4.420 nan 0.000 0.270 223 P C -0.185 177.037 177.300 -0.129 0.000 1.223 223 P CA 0.122 63.115 63.100 -0.179 0.000 0.785 223 P CB 0.405 31.992 31.700 -0.189 0.000 0.923 224 E N -0.000 120.128 120.200 -0.120 0.000 2.390 224 E HA 0.137 4.487 4.350 -0.000 0.000 0.261 224 E C -0.161 176.399 176.600 -0.067 0.000 1.076 224 E CA -0.699 55.648 56.400 -0.087 0.000 0.905 224 E CB 0.410 30.063 29.700 -0.078 0.000 0.984 224 E HN 0.130 nan 8.360 nan 0.000 0.427 225 V N 2.542 122.427 119.914 -0.050 0.000 2.752 225 V HA -0.053 4.067 4.120 -0.000 0.000 0.306 225 V C 1.453 177.526 176.094 -0.034 0.000 1.099 225 V CA 2.130 64.409 62.300 -0.035 0.000 1.240 225 V CB 0.261 32.068 31.823 -0.027 0.000 0.887 225 V HN 1.076 nan 8.190 nan 0.000 0.499 226 G N 3.709 112.493 108.800 -0.027 0.000 2.184 226 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 226 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 226 G C 0.309 175.189 174.900 -0.033 0.000 0.975 226 G CA 0.305 45.392 45.100 -0.022 0.000 0.642 226 G HN 0.821 nan 8.290 nan 0.000 0.536 227 S N -0.634 115.032 115.700 -0.055 0.000 2.704 227 S HA 0.640 5.110 4.470 -0.000 0.000 0.305 227 S C 0.468 175.001 174.600 -0.111 0.000 1.107 227 S CA -0.276 57.871 58.200 -0.088 0.000 0.993 227 S CB 1.557 64.685 63.200 -0.120 0.000 1.110 227 S HN 0.213 nan 8.310 nan 0.000 0.534 228 D N -0.119 120.165 120.400 -0.193 0.000 2.455 228 D HA 0.181 4.821 4.640 -0.000 0.000 0.228 228 D C 0.578 176.470 176.300 -0.680 0.000 1.070 228 D CA 0.479 54.313 54.000 -0.277 0.000 0.881 228 D CB 0.461 41.212 40.800 -0.081 0.000 1.087 228 D HN 0.599 nan 8.370 nan 0.000 0.498 229 C N -1.190 117.645 119.300 -0.776 0.000 3.285 229 C HA 0.784 5.244 4.460 -0.000 0.000 0.320 229 C C -0.274 174.425 174.990 -0.485 0.000 1.411 229 C CA -0.702 57.778 59.018 -0.897 0.000 1.429 229 C CB 1.600 28.364 27.740 -1.626 0.000 1.812 229 C HN -0.010 nan 8.230 nan 0.000 0.454 230 T N 1.181 115.502 114.554 -0.389 0.000 2.812 230 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 230 T C -0.380 174.165 174.700 -0.258 0.000 0.990 230 T CA 0.193 62.124 62.100 -0.281 0.000 0.960 230 T CB 0.805 69.503 68.868 -0.283 0.000 0.948 230 T HN 0.925 nan 8.240 nan 0.000 0.438 231 T N 5.990 120.381 114.554 -0.273 0.000 2.867 231 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 231 T C -0.255 174.212 174.700 -0.389 0.000 1.000 231 T CA -0.705 61.189 62.100 -0.342 0.000 1.042 231 T CB 0.609 69.237 68.868 -0.399 0.000 0.973 231 T HN 0.473 nan 8.240 nan 0.000 0.465 232 I N 2.786 123.084 120.570 -0.454 0.000 2.436 232 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 232 I C -0.543 175.188 176.117 -0.644 0.000 1.010 232 I CA -0.742 60.252 61.300 -0.509 0.000 1.098 232 I CB 1.651 39.323 38.000 -0.547 0.000 1.266 232 I HN 0.694 nan 8.210 nan 0.000 0.434 233 H N 5.585 124.436 119.070 -0.366 0.000 2.519 233 H HA 0.506 5.062 4.556 -0.000 0.000 0.316 233 H C -1.134 174.009 175.328 -0.308 0.000 1.065 233 H CA -0.075 55.829 56.048 -0.240 0.000 1.264 233 H CB 1.062 30.753 29.762 -0.118 0.000 1.413 233 H HN 0.330 nan 8.280 nan 0.000 0.465 234 Y N 1.310 121.676 120.300 0.109 0.000 2.528 234 Y HA 0.364 4.914 4.550 -0.000 0.000 0.335 234 Y C -0.068 175.818 175.900 -0.023 0.000 1.093 234 Y CA -1.077 57.022 58.100 -0.003 0.000 1.134 234 Y CB 1.527 39.948 38.460 -0.066 0.000 1.253 234 Y HN 0.648 nan 8.280 nan 0.000 0.478 235 N N 0.185 118.910 118.700 0.042 0.000 2.249 235 N HA 0.397 5.137 4.740 -0.000 0.000 0.296 235 N C -2.153 173.264 175.510 -0.155 0.000 1.051 235 N CA -0.838 52.225 53.050 0.021 0.000 0.815 235 N CB 1.652 40.179 38.487 0.067 0.000 1.487 235 N HN 0.366 nan 8.380 nan 0.000 0.475 236 Y N 1.573 121.954 120.300 0.135 0.000 2.353 236 Y HA 0.255 4.805 4.550 -0.000 0.000 0.340 236 Y C 0.882 176.814 175.900 0.053 0.000 0.972 236 Y CA -0.925 57.231 58.100 0.093 0.000 1.157 236 Y CB 1.041 39.548 38.460 0.079 0.000 1.157 236 Y HN 0.483 nan 8.280 nan 0.000 0.495 237 M N 1.131 120.816 119.600 0.142 0.000 2.659 237 M HA 0.059 4.539 4.480 -0.000 0.000 0.243 237 M C -0.176 176.115 176.300 -0.015 0.000 1.111 237 M CA 0.315 55.642 55.300 0.045 0.000 1.070 237 M CB -1.008 31.608 32.600 0.026 0.000 1.525 237 M HN 0.526 nan 8.290 nan 0.000 0.517 238 C N 0.206 119.548 119.300 0.070 0.000 2.994 238 C HA 0.491 4.951 4.460 -0.000 0.000 0.305 238 C C 0.236 175.289 174.990 0.105 0.000 1.251 238 C CA -1.381 57.690 59.018 0.089 0.000 1.478 238 C CB 2.100 29.950 27.740 0.183 0.000 1.922 238 C HN 0.338 nan 8.230 nan 0.000 0.472 239 N N 0.754 119.526 118.700 0.120 0.000 2.483 239 N HA 0.182 4.922 4.740 -0.000 0.000 0.269 239 N C 0.954 176.502 175.510 0.063 0.000 1.209 239 N CA 0.017 53.117 53.050 0.085 0.000 0.969 239 N CB 1.139 39.683 38.487 0.095 0.000 1.173 239 N HN 0.654 nan 8.380 nan 0.000 0.475 240 S N -0.099 115.610 115.700 0.015 0.000 2.442 240 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 240 S C 1.539 176.153 174.600 0.024 0.000 1.007 240 S CA 1.123 59.319 58.200 -0.006 0.000 0.965 240 S CB -0.144 63.020 63.200 -0.060 0.000 0.773 240 S HN 0.722 nan 8.310 nan 0.000 0.504 241 S N -0.405 115.316 115.700 0.036 0.000 2.634 241 S HA 0.149 4.619 4.470 -0.000 0.000 0.221 241 S C 0.402 175.032 174.600 0.050 0.000 0.952 241 S CA -0.478 57.744 58.200 0.037 0.000 0.930 241 S CB -0.848 62.371 63.200 0.032 0.000 0.780 241 S HN 0.347 nan 8.310 nan 0.000 0.498 242 C N 3.607 122.953 119.300 0.076 0.000 2.693 242 C HA 0.310 4.770 4.460 -0.000 0.000 0.393 242 C C 0.674 175.694 174.990 0.051 0.000 1.348 242 C CA -0.361 58.709 59.018 0.087 0.000 1.508 242 C CB -2.190 25.641 27.740 0.152 0.000 2.295 242 C HN 0.565 nan 8.230 nan 0.000 0.605 243 M N 2.987 122.600 119.600 0.021 0.000 2.251 243 M HA 0.324 4.804 4.480 -0.000 0.000 0.343 243 M C 1.391 177.696 176.300 0.008 0.000 1.245 243 M CA 1.574 56.877 55.300 0.005 0.000 1.061 243 M CB -0.089 32.505 32.600 -0.011 0.000 1.723 243 M HN 0.935 nan 8.290 nan 0.000 0.449 244 G N 1.803 110.606 108.800 0.005 0.000 2.258 244 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.233 244 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.233 244 G C 0.497 175.416 174.900 0.032 0.000 1.006 244 G CA 0.259 45.366 45.100 0.011 0.000 0.620 244 G HN 1.111 nan 8.290 nan 0.000 0.511 245 G N -0.770 108.062 108.800 0.054 0.000 3.306 245 G HA2 0.481 4.441 3.960 -0.000 0.000 0.202 245 G HA3 0.481 4.441 3.960 -0.000 0.000 0.202 245 G C 1.216 176.188 174.900 0.119 0.000 1.673 245 G CA 0.722 45.880 45.100 0.096 0.000 0.776 245 G HN 0.395 nan 8.290 nan 0.000 0.740 246 M N 0.169 119.859 119.600 0.151 0.000 2.260 246 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 246 M C 1.426 177.795 176.300 0.115 0.000 1.066 246 M CA 1.307 56.724 55.300 0.195 0.000 1.082 246 M CB -0.406 32.252 32.600 0.097 0.000 1.388 246 M HN 0.526 nan 8.290 nan 0.000 0.419 247 N N 0.875 119.605 118.700 0.050 0.000 2.666 247 N HA -0.286 4.454 4.740 -0.000 0.000 0.248 247 N C -0.406 175.100 175.510 -0.008 0.000 1.118 247 N CA 1.525 54.575 53.050 0.000 0.000 0.722 247 N CB -0.633 37.827 38.487 -0.045 0.000 1.050 247 N HN 0.676 nan 8.380 nan 0.000 0.550 248 R N -3.863 116.646 120.500 0.016 0.000 3.686 248 R HA -0.190 4.150 4.340 -0.000 0.000 0.474 248 R C -0.503 175.802 176.300 0.008 0.000 0.959 248 R CA 1.261 57.366 56.100 0.009 0.000 1.229 248 R CB -1.346 28.956 30.300 0.004 0.000 1.907 248 R HN 0.413 nan 8.270 nan 0.000 0.511 249 R N 1.505 122.022 120.500 0.028 0.000 2.404 249 R HA 0.340 4.680 4.340 -0.000 0.000 0.291 249 R C -2.376 173.974 176.300 0.083 0.000 1.025 249 R CA -1.866 54.269 56.100 0.058 0.000 0.991 249 R CB 0.550 30.853 30.300 0.004 0.000 1.053 249 R HN -0.201 nan 8.270 nan 0.000 0.479 250 P HA 0.057 nan 4.420 nan 0.000 0.271 250 P C -0.615 176.635 177.300 -0.083 0.000 1.216 250 P CA 0.066 63.144 63.100 -0.036 0.000 0.771 250 P CB 0.513 32.194 31.700 -0.033 0.000 0.864 251 I N -0.005 120.447 120.570 -0.197 0.000 2.846 251 I HA 0.603 4.773 4.170 -0.000 0.000 0.307 251 I C -1.110 174.865 176.117 -0.237 0.000 1.053 251 I CA -1.132 59.996 61.300 -0.286 0.000 1.050 251 I CB 1.795 39.556 38.000 -0.399 0.000 1.239 251 I HN 0.021 nan 8.210 nan 0.000 0.439 252 L N 3.010 124.095 121.223 -0.231 0.000 2.346 252 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 252 L C -0.484 176.196 176.870 -0.317 0.000 1.006 252 L CA -0.589 54.109 54.840 -0.237 0.000 0.817 252 L CB 2.143 44.114 42.059 -0.146 0.000 1.272 252 L HN 0.670 nan 8.230 nan 0.000 0.421 253 T N 3.686 117.910 114.554 -0.550 0.000 2.767 253 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 253 T C -0.113 174.316 174.700 -0.451 0.000 0.973 253 T CA -0.220 61.524 62.100 -0.592 0.000 0.996 253 T CB 1.089 69.453 68.868 -0.841 0.000 0.927 253 T HN 0.276 nan 8.240 nan 0.000 0.456 254 I N 4.394 124.845 120.570 -0.198 0.000 2.355 254 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 254 I C -0.230 175.919 176.117 0.054 0.000 0.999 254 I CA -0.902 60.375 61.300 -0.038 0.000 1.163 254 I CB 1.200 39.192 38.000 -0.014 0.000 1.316 254 I HN 0.372 nan 8.210 nan 0.000 0.454 255 I N 4.970 125.662 120.570 0.204 0.000 2.365 255 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 255 I C 0.205 176.480 176.117 0.263 0.000 1.004 255 I CA -0.037 61.439 61.300 0.294 0.000 1.311 255 I CB 1.372 39.677 38.000 0.508 0.000 1.401 255 I HN 0.485 nan 8.210 nan 0.000 0.491 256 T N 6.798 121.423 114.554 0.118 0.000 2.840 256 T HA 0.397 4.747 4.350 -0.000 0.000 0.287 256 T C -0.455 174.159 174.700 -0.144 0.000 0.991 256 T CA -0.405 61.696 62.100 0.003 0.000 0.964 256 T CB 1.459 70.337 68.868 0.016 0.000 0.954 256 T HN 0.228 nan 8.240 nan 0.000 0.438 257 L N 5.082 126.085 121.223 -0.367 0.000 2.349 257 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 257 L C 0.226 176.966 176.870 -0.216 0.000 1.115 257 L CA 0.321 54.902 54.840 -0.432 0.000 0.820 257 L CB 0.305 41.920 42.059 -0.741 0.000 1.135 257 L HN 0.784 nan 8.230 nan 0.000 0.445 258 E N 1.895 121.997 120.200 -0.162 0.000 2.430 258 E HA 0.402 4.752 4.350 -0.000 0.000 0.279 258 E C -1.588 174.961 176.600 -0.085 0.000 1.003 258 E CA -0.978 55.365 56.400 -0.094 0.000 0.801 258 E CB 1.379 31.045 29.700 -0.056 0.000 1.313 258 E HN 0.382 nan 8.360 nan 0.000 0.459 259 D N 0.044 120.412 120.400 -0.054 0.000 2.332 259 D HA 0.100 4.740 4.640 -0.000 0.000 0.252 259 D C 1.013 177.296 176.300 -0.028 0.000 1.050 259 D CA 0.162 54.135 54.000 -0.044 0.000 0.970 259 D CB 1.726 42.504 40.800 -0.037 0.000 1.141 259 D HN 0.549 nan 8.370 nan 0.000 0.485 260 S N -0.098 115.589 115.700 -0.022 0.000 2.441 260 S HA -0.234 4.236 4.470 -0.000 0.000 0.242 260 S C 1.729 176.322 174.600 -0.012 0.000 1.018 260 S CA 1.649 59.840 58.200 -0.015 0.000 0.988 260 S CB -0.356 62.837 63.200 -0.011 0.000 0.778 260 S HN 0.464 nan 8.310 nan 0.000 0.498 261 S N 0.779 116.473 115.700 -0.011 0.000 2.414 261 S HA 0.422 4.892 4.470 -0.000 0.000 0.227 261 S C 1.756 176.350 174.600 -0.010 0.000 1.022 261 S CA 0.462 58.657 58.200 -0.008 0.000 0.958 261 S CB -0.661 62.537 63.200 -0.004 0.000 0.797 261 S HN 1.399 nan 8.310 nan 0.000 0.493 262 G N 1.440 110.231 108.800 -0.014 0.000 2.163 262 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.213 262 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.213 262 G C -0.380 174.509 174.900 -0.019 0.000 0.991 262 G CA -0.337 44.752 45.100 -0.017 0.000 0.653 262 G HN 0.447 nan 8.290 nan 0.000 0.518 263 N N 0.476 119.167 118.700 -0.014 0.000 2.497 263 N HA 0.344 5.084 4.740 -0.000 0.000 0.271 263 N C 0.445 175.950 175.510 -0.008 0.000 1.142 263 N CA -0.275 52.769 53.050 -0.010 0.000 0.965 263 N CB 1.756 40.246 38.487 0.005 0.000 1.077 263 N HN 0.451 nan 8.380 nan 0.000 0.462 264 L N 2.768 123.978 121.223 -0.022 0.000 2.513 264 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 264 L C 0.630 177.554 176.870 0.090 0.000 1.187 264 L CA 0.361 55.193 54.840 -0.014 0.000 0.895 264 L CB 0.219 42.217 42.059 -0.102 0.000 1.147 264 L HN 0.555 nan 8.230 nan 0.000 0.483 265 L N 5.066 126.364 121.223 0.124 0.000 2.642 265 L HA 0.549 4.889 4.340 -0.000 0.000 0.233 265 L C 0.862 177.922 176.870 0.317 0.000 1.077 265 L CA 0.195 55.177 54.840 0.236 0.000 0.879 265 L CB 0.067 42.167 42.059 0.069 0.000 1.151 265 L HN 0.777 nan 8.230 nan 0.000 0.495 266 G N -0.183 108.754 108.800 0.228 0.000 2.601 266 G HA2 0.635 4.595 3.960 -0.000 0.000 0.291 266 G HA3 0.635 4.595 3.960 -0.000 0.000 0.291 266 G C -1.750 173.292 174.900 0.237 0.000 1.456 266 G CA -0.490 44.752 45.100 0.236 0.000 0.804 266 G HN -0.155 nan 8.290 nan 0.000 0.499 267 R N 0.137 120.909 120.500 0.454 0.000 2.594 267 R HA 0.419 4.759 4.340 -0.000 0.000 0.265 267 R C -1.402 175.184 176.300 0.477 0.000 1.070 267 R CA -0.718 55.638 56.100 0.427 0.000 0.909 267 R CB 2.312 32.785 30.300 0.288 0.000 1.243 267 R HN 0.757 nan 8.270 nan 0.000 0.455 268 N N -0.194 118.773 118.700 0.445 0.000 2.825 268 N HA 0.482 5.222 4.740 -0.000 0.000 0.253 268 N C -1.478 174.201 175.510 0.281 0.000 1.426 268 N CA -0.633 52.601 53.050 0.307 0.000 0.851 268 N CB 2.634 41.217 38.487 0.160 0.000 1.470 268 N HN 0.342 nan 8.380 nan 0.000 0.517 269 S N -0.073 115.792 115.700 0.275 0.000 2.588 269 S HA 0.742 5.212 4.470 -0.000 0.000 0.269 269 S C -1.927 172.899 174.600 0.377 0.000 1.157 269 S CA -0.684 57.653 58.200 0.227 0.000 0.824 269 S CB 1.405 64.668 63.200 0.105 0.000 1.126 269 S HN 0.524 nan 8.310 nan 0.000 0.464 270 F N -0.163 119.860 119.950 0.121 0.000 2.665 270 F HA 0.726 5.253 4.527 0.000 0.000 0.308 270 F C -0.713 175.099 175.800 0.021 0.000 1.112 270 F CA -0.969 57.087 58.000 0.094 0.000 0.972 270 F CB 0.896 39.985 39.000 0.149 0.000 1.295 270 F HN 0.601 nan 8.300 nan 0.000 0.440 271 E N 1.621 121.882 120.200 0.101 0.000 2.314 271 E HA 0.687 5.037 4.350 -0.000 0.000 0.262 271 E C -1.823 174.739 176.600 -0.064 0.000 1.093 271 E CA -0.923 55.434 56.400 -0.073 0.000 0.908 271 E CB 2.181 31.828 29.700 -0.087 0.000 1.091 271 E HN 0.792 nan 8.360 nan 0.000 0.425 272 V N 2.411 122.194 119.914 -0.218 0.000 2.841 272 V HA 0.508 4.628 4.120 -0.000 0.000 0.310 272 V C -1.441 174.419 176.094 -0.391 0.000 1.090 272 V CA -0.761 61.367 62.300 -0.286 0.000 0.930 272 V CB 1.945 33.501 31.823 -0.445 0.000 1.014 272 V HN 0.812 nan 8.190 nan 0.000 0.425 273 R N 4.955 125.174 120.500 -0.468 0.000 2.435 273 R HA 0.650 4.990 4.340 -0.000 0.000 0.308 273 R C -1.871 174.271 176.300 -0.264 0.000 0.975 273 R CA -0.436 55.408 56.100 -0.427 0.000 0.867 273 R CB 1.816 31.738 30.300 -0.631 0.000 1.171 273 R HN 0.614 nan 8.270 nan 0.000 0.470 274 V N 5.426 125.229 119.914 -0.186 0.000 2.385 274 V HA 0.333 4.453 4.120 -0.000 0.000 0.269 274 V C 0.331 176.421 176.094 -0.007 0.000 1.043 274 V CA -0.364 61.891 62.300 -0.075 0.000 0.906 274 V CB 0.328 32.129 31.823 -0.036 0.000 0.995 274 V HN 0.954 nan 8.190 nan 0.000 0.467 275 C N 2.741 122.064 119.300 0.040 0.000 3.332 275 C HA 0.964 5.424 4.460 -0.000 0.000 0.329 275 C C 0.085 175.120 174.990 0.075 0.000 1.434 275 C CA -1.033 58.021 59.018 0.061 0.000 1.314 275 C CB 1.282 29.070 27.740 0.079 0.000 1.664 275 C HN 0.989 nan 8.230 nan 0.000 0.457 276 A N -0.722 122.140 122.820 0.069 0.000 2.310 276 A HA 0.629 4.949 4.320 -0.000 0.000 0.299 276 A C 0.459 178.082 177.584 0.065 0.000 1.147 276 A CA 0.277 52.353 52.037 0.064 0.000 0.818 276 A CB -0.476 18.557 19.000 0.055 0.000 1.096 276 A HN 2.316 nan 8.150 nan 0.000 0.495 277 C N 1.591 120.927 119.300 0.060 0.000 4.591 277 C HA -0.076 4.384 4.460 -0.000 0.000 0.308 277 C C -1.299 173.730 174.990 0.066 0.000 1.258 277 C CA -0.167 58.881 59.018 0.051 0.000 2.128 277 C CB -2.490 25.274 27.740 0.040 0.000 1.231 277 C HN 0.820 nan 8.230 nan 0.000 0.742 278 P HA -0.036 nan 4.420 nan 0.000 0.222 278 P C 1.615 178.910 177.300 -0.009 0.000 1.147 278 P CA 2.194 65.370 63.100 0.126 0.000 0.790 278 P CB 0.043 31.846 31.700 0.173 0.000 0.780 279 G N 0.808 109.592 108.800 -0.027 0.000 2.434 279 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 279 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 279 G C 1.730 176.564 174.900 -0.110 0.000 1.202 279 G CA 0.686 45.737 45.100 -0.081 0.000 0.788 279 G HN 0.262 nan 8.290 nan 0.000 0.539 280 R N 0.506 120.971 120.500 -0.058 0.000 2.096 280 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 280 R C 1.602 177.860 176.300 -0.070 0.000 1.127 280 R CA 1.839 57.907 56.100 -0.053 0.000 0.968 280 R CB -0.349 29.941 30.300 -0.017 0.000 0.861 280 R HN 0.186 nan 8.270 nan 0.000 0.440 281 D N 0.089 120.458 120.400 -0.051 0.000 2.277 281 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 281 D C 1.861 178.008 176.300 -0.256 0.000 0.962 281 D CA 0.757 54.750 54.000 -0.011 0.000 0.865 281 D CB -0.187 40.732 40.800 0.197 0.000 0.939 281 D HN 0.370 nan 8.370 nan 0.000 0.510 282 R N 0.968 121.076 120.500 -0.653 0.000 2.100 282 R HA 0.047 4.387 4.340 -0.000 0.000 0.220 282 R C 1.994 178.006 176.300 -0.481 0.000 1.091 282 R CA 0.342 55.768 56.100 -1.124 0.000 0.986 282 R CB 0.132 29.452 30.300 -1.633 0.000 0.888 282 R HN -0.011 nan 8.270 nan 0.000 0.444 283 R N 0.064 120.382 120.500 -0.303 0.000 2.097 283 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 283 R C 2.270 178.497 176.300 -0.121 0.000 1.135 283 R CA 2.536 58.532 56.100 -0.173 0.000 0.934 283 R CB -0.677 29.550 30.300 -0.122 0.000 0.846 283 R HN 0.274 nan 8.270 nan 0.000 0.431 284 T N 0.447 114.943 114.554 -0.098 0.000 2.607 284 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 284 T C 1.594 176.279 174.700 -0.027 0.000 1.049 284 T CA 1.591 63.664 62.100 -0.046 0.000 1.162 284 T CB -0.227 68.629 68.868 -0.020 0.000 0.863 284 T HN 0.400 nan 8.240 nan 0.000 0.424 285 E N 0.304 120.494 120.200 -0.016 0.000 2.515 285 E HA -0.092 4.258 4.350 -0.000 0.000 0.201 285 E C 1.808 178.409 176.600 0.002 0.000 1.071 285 E CA 0.531 56.954 56.400 0.039 0.000 0.880 285 E CB 0.114 29.921 29.700 0.178 0.000 0.828 285 E HN 0.560 nan 8.360 nan 0.000 0.540 286 E N -0.006 120.164 120.200 -0.051 0.000 2.162 286 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 286 E C 1.874 178.451 176.600 -0.038 0.000 0.953 286 E CA 0.380 56.746 56.400 -0.058 0.000 0.849 286 E CB 0.064 29.705 29.700 -0.099 0.000 0.810 286 E HN 0.305 nan 8.360 nan 0.000 0.470 287 E N 1.496 121.673 120.200 -0.038 0.000 2.160 287 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 287 E C 1.411 178.002 176.600 -0.015 0.000 0.991 287 E CA 1.305 57.689 56.400 -0.026 0.000 0.810 287 E CB -0.125 29.561 29.700 -0.024 0.000 0.742 287 E HN 0.050 nan 8.360 nan 0.000 0.466 288 N N 0.183 118.877 118.700 -0.011 0.000 2.188 288 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 288 N C 0.189 175.697 175.510 -0.003 0.000 1.018 288 N CA 1.540 54.589 53.050 -0.001 0.000 0.858 288 N CB 0.013 38.505 38.487 0.009 0.000 0.989 288 N HN 0.219 nan 8.380 nan 0.000 0.426 289 L N 0.000 121.219 121.223 -0.007 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 289 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502