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 2qxb_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYK 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 0.000 174.617 174.600 0.028 0.000 1.055 96 S CA 0.000 58.217 58.200 0.028 0.000 1.107 96 S CB 0.000 63.228 63.200 0.046 0.000 0.593 97 V N 3.049 122.974 119.914 0.018 0.000 2.612 97 V HA 0.498 4.618 4.120 -0.001 0.000 0.301 97 V C -2.292 173.805 176.094 0.006 0.000 1.059 97 V CA -1.500 60.810 62.300 0.017 0.000 0.886 97 V CB 1.771 33.607 31.823 0.021 0.000 1.007 97 V HN 0.510 nan 8.190 nan 0.000 0.426 98 P HA 0.131 nan 4.420 nan 0.000 0.265 98 P C -0.120 177.180 177.300 -0.001 0.000 1.187 98 P CA 0.345 63.443 63.100 -0.005 0.000 0.766 98 P CB 0.456 32.148 31.700 -0.013 0.000 0.820 99 S N 1.178 116.878 115.700 -0.000 0.000 2.565 99 S HA 0.087 4.557 4.470 -0.001 0.000 0.276 99 S C 0.687 175.297 174.600 0.016 0.000 1.326 99 S CA -0.397 57.806 58.200 0.005 0.000 1.045 99 S CB 0.196 63.395 63.200 -0.002 0.000 0.918 99 S HN 0.568 nan 8.310 nan 0.000 0.505 100 Q N 2.712 122.524 119.800 0.021 0.000 2.159 100 Q HA 0.313 4.653 4.340 -0.001 0.000 0.217 100 Q C -0.075 175.956 176.000 0.052 0.000 0.818 100 Q CA -0.462 55.359 55.803 0.031 0.000 1.008 100 Q CB 0.031 28.779 28.738 0.017 0.000 1.148 100 Q HN 0.536 nan 8.270 nan 0.000 0.491 101 K N 2.179 122.610 120.400 0.052 0.000 2.416 101 K HA 0.113 4.433 4.320 -0.001 0.000 0.283 101 K C -0.614 176.055 176.600 0.114 0.000 1.037 101 K CA 0.056 56.383 56.287 0.066 0.000 0.995 101 K CB 0.705 33.231 32.500 0.043 0.000 0.938 101 K HN 0.025 nan 8.250 nan 0.000 0.475 102 T N 3.713 118.339 114.554 0.120 0.000 2.937 102 T HA -0.054 4.296 4.350 -0.001 0.000 0.316 102 T C -0.775 174.068 174.700 0.238 0.000 1.079 102 T CA 0.527 62.719 62.100 0.153 0.000 1.131 102 T CB 0.071 69.002 68.868 0.105 0.000 1.000 102 T HN 0.550 nan 8.240 nan 0.000 0.549 103 Y N 1.688 122.045 120.300 0.094 0.000 2.389 103 Y HA 0.213 4.763 4.550 -0.001 0.000 0.333 103 Y C 0.848 176.834 175.900 0.144 0.000 1.168 103 Y CA -0.767 57.389 58.100 0.093 0.000 1.383 103 Y CB 0.006 38.514 38.460 0.080 0.000 1.146 103 Y HN 0.698 nan 8.280 nan 0.000 0.503 104 Q N 3.511 123.212 119.800 -0.166 0.000 2.181 104 Q HA 0.105 4.444 4.340 -0.001 0.000 0.205 104 Q C 1.292 177.065 176.000 -0.378 0.000 0.980 104 Q CA 1.369 57.082 55.803 -0.151 0.000 0.862 104 Q CB 0.019 28.706 28.738 -0.085 0.000 0.905 104 Q HN 0.992 nan 8.270 nan 0.000 0.429 105 G N 0.405 108.657 108.800 -0.913 0.000 2.750 105 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.228 105 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.228 105 G C 0.482 175.140 174.900 -0.404 0.000 1.367 105 G CA 0.154 44.710 45.100 -0.906 0.000 0.871 105 G HN 0.433 nan 8.290 nan 0.000 0.560 106 S N -1.498 113.951 115.700 -0.418 0.000 2.555 106 S HA 0.087 4.556 4.470 -0.001 0.000 0.230 106 S C 1.458 175.750 174.600 -0.514 0.000 0.978 106 S CA 1.890 59.821 58.200 -0.450 0.000 0.934 106 S CB -0.098 62.781 63.200 -0.534 0.000 0.766 106 S HN 0.745 nan 8.310 nan 0.000 0.533 107 Y N 1.640 121.896 120.300 -0.073 0.000 2.485 107 Y HA 0.461 5.011 4.550 -0.001 0.000 0.260 107 Y C 1.606 177.509 175.900 0.005 0.000 1.173 107 Y CA -1.128 56.947 58.100 -0.041 0.000 1.252 107 Y CB -0.326 38.086 38.460 -0.080 0.000 1.123 107 Y HN 0.332 nan 8.280 nan 0.000 0.524 108 G N 1.316 110.157 108.800 0.069 0.000 2.359 108 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.298 108 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.298 108 G C -0.300 174.697 174.900 0.161 0.000 1.030 108 G CA -0.202 44.943 45.100 0.076 0.000 1.149 108 G HN 0.274 nan 8.290 nan 0.000 0.512 109 F N 1.823 121.763 119.950 -0.017 0.000 2.445 109 F HA 0.706 5.233 4.527 -0.001 0.000 0.359 109 F C 0.765 176.580 175.800 0.026 0.000 1.101 109 F CA -0.982 57.024 58.000 0.009 0.000 1.177 109 F CB 0.537 39.524 39.000 -0.023 0.000 1.110 109 F HN 0.376 nan 8.300 nan 0.000 0.522 110 R N 5.547 125.769 120.500 -0.464 0.000 2.799 110 R HA 0.658 4.997 4.340 -0.001 0.000 0.270 110 R C -1.569 174.441 176.300 -0.483 0.000 1.010 110 R CA -1.169 54.653 56.100 -0.463 0.000 0.916 110 R CB 2.157 32.339 30.300 -0.197 0.000 1.228 110 R HN 0.587 nan 8.270 nan 0.000 0.469 111 L N 0.186 121.172 121.223 -0.396 0.000 2.330 111 L HA 0.791 5.130 4.340 -0.001 0.000 0.271 111 L C 0.278 176.890 176.870 -0.429 0.000 1.013 111 L CA -0.784 53.846 54.840 -0.351 0.000 0.816 111 L CB 2.187 44.016 42.059 -0.383 0.000 1.287 111 L HN 0.806 nan 8.230 nan 0.000 0.435 112 G N 0.716 109.213 108.800 -0.505 0.000 2.619 112 G HA2 0.776 4.736 3.960 -0.001 0.000 0.296 112 G HA3 0.776 4.736 3.960 -0.001 0.000 0.296 112 G C -1.651 172.704 174.900 -0.908 0.000 1.334 112 G CA -0.316 44.483 45.100 -0.502 0.000 0.934 112 G HN 0.284 nan 8.290 nan 0.000 0.476 113 F N -1.096 118.698 119.950 -0.260 0.000 2.675 113 F HA 0.583 5.111 4.527 0.000 0.000 0.324 113 F C 0.164 175.782 175.800 -0.303 0.000 1.106 113 F CA -1.017 56.809 58.000 -0.289 0.000 0.970 113 F CB 1.601 40.322 39.000 -0.465 0.000 1.385 113 F HN 0.185 nan 8.300 nan 0.000 0.489 114 L N 2.022 123.240 121.223 -0.007 0.000 2.371 114 L HA 0.259 4.598 4.340 -0.001 0.000 0.272 114 L C -0.149 176.662 176.870 -0.098 0.000 1.124 114 L CA -0.618 54.145 54.840 -0.128 0.000 0.816 114 L CB 0.358 42.419 42.059 0.003 0.000 1.129 114 L HN 0.494 nan 8.230 nan 0.000 0.448 115 H N 2.500 121.652 119.070 0.137 0.000 2.820 115 H HA 0.135 4.690 4.556 -0.001 0.000 0.248 115 H C 0.584 175.963 175.328 0.086 0.000 1.714 115 H CA -0.249 55.868 56.048 0.115 0.000 1.334 115 H CB 0.357 30.172 29.762 0.088 0.000 1.693 115 H HN 0.587 nan 8.280 nan 0.000 0.548 116 S N 1.149 116.940 115.700 0.151 0.000 2.470 116 S HA 0.143 4.613 4.470 -0.001 0.000 0.225 116 S C 1.423 176.067 174.600 0.073 0.000 1.006 116 S CA 0.368 58.629 58.200 0.102 0.000 0.934 116 S CB 0.322 63.576 63.200 0.091 0.000 0.778 116 S HN 0.996 nan 8.310 nan 0.000 0.517 117 G N 1.353 110.191 108.800 0.063 0.000 2.782 117 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.228 117 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.228 117 G C 0.146 175.041 174.900 -0.009 0.000 1.372 117 G CA -0.118 44.995 45.100 0.022 0.000 0.862 117 G HN 0.649 nan 8.290 nan 0.000 0.547 118 T N -2.031 112.505 114.554 -0.031 0.000 3.293 118 T HA 0.731 5.080 4.350 -0.001 0.000 0.276 118 T C 0.930 175.609 174.700 -0.034 0.000 1.003 118 T CA 1.236 63.303 62.100 -0.054 0.000 0.916 118 T CB 0.386 69.196 68.868 -0.097 0.000 1.134 118 T HN 2.189 nan 8.240 nan 0.000 0.530 119 A N 1.563 124.376 122.820 -0.012 0.000 2.507 119 A HA 0.310 4.629 4.320 -0.001 0.000 0.235 119 A C 1.510 179.092 177.584 -0.003 0.000 1.070 119 A CA -0.277 51.758 52.037 -0.004 0.000 0.768 119 A CB 0.224 19.229 19.000 0.008 0.000 1.011 119 A HN 0.496 nan 8.150 nan 0.000 0.502 120 K N 0.543 120.942 120.400 -0.001 0.000 2.442 120 K HA -0.100 4.220 4.320 -0.001 0.000 0.198 120 K C 1.638 178.246 176.600 0.014 0.000 1.042 120 K CA 1.423 57.711 56.287 0.003 0.000 0.958 120 K CB -0.070 32.432 32.500 0.003 0.000 0.766 120 K HN 0.850 nan 8.250 nan 0.000 0.474 121 S N -0.073 115.637 115.700 0.018 0.000 2.524 121 S HA 0.006 4.476 4.470 -0.001 0.000 0.216 121 S C 0.822 175.443 174.600 0.034 0.000 0.987 121 S CA -0.114 58.101 58.200 0.026 0.000 0.909 121 S CB -0.573 62.642 63.200 0.025 0.000 0.781 121 S HN 0.112 nan 8.310 nan 0.000 0.521 122 V N 1.830 121.764 119.914 0.034 0.000 2.901 122 V HA 0.341 4.461 4.120 -0.001 0.000 0.307 122 V C 1.419 177.548 176.094 0.058 0.000 1.084 122 V CA 0.486 62.814 62.300 0.046 0.000 1.184 122 V CB 0.209 32.057 31.823 0.042 0.000 0.941 122 V HN 0.524 nan 8.190 nan 0.000 0.493 123 T N -0.184 114.414 114.554 0.073 0.000 3.023 123 T HA 0.205 4.555 4.350 -0.001 0.000 0.249 123 T C 0.529 175.295 174.700 0.110 0.000 1.050 123 T CA 0.620 62.773 62.100 0.087 0.000 1.088 123 T CB 0.082 69.003 68.868 0.088 0.000 0.946 123 T HN 0.967 nan 8.240 nan 0.000 0.480 124 C N 1.372 120.740 119.300 0.114 0.000 2.686 124 C HA 0.805 5.264 4.460 -0.001 0.000 0.318 124 C C -0.906 174.162 174.990 0.131 0.000 1.160 124 C CA -0.062 59.039 59.018 0.138 0.000 1.396 124 C CB 0.988 28.819 27.740 0.152 0.000 1.924 124 C HN 0.578 nan 8.230 nan 0.000 0.471 125 T N 3.636 118.283 114.554 0.155 0.000 3.012 125 T HA 0.519 4.868 4.350 -0.001 0.000 0.330 125 T C -2.019 172.798 174.700 0.195 0.000 1.321 125 T CA -0.214 61.970 62.100 0.140 0.000 1.067 125 T CB 1.158 70.064 68.868 0.063 0.000 1.235 125 T HN 0.736 nan 8.240 nan 0.000 0.479 126 Y N 2.789 123.081 120.300 -0.013 0.000 2.446 126 Y HA 0.710 5.260 4.550 -0.001 0.000 0.338 126 Y C -0.174 175.698 175.900 -0.048 0.000 1.055 126 Y CA -0.794 57.232 58.100 -0.123 0.000 1.101 126 Y CB 2.016 40.233 38.460 -0.405 0.000 1.221 126 Y HN 0.524 nan 8.280 nan 0.000 0.460 127 S N 7.412 122.636 115.700 -0.793 0.000 2.474 127 S HA 0.380 4.850 4.470 -0.001 0.000 0.320 127 S C -2.179 171.806 174.600 -1.025 0.000 1.067 127 S CA -1.737 56.086 58.200 -0.628 0.000 1.127 127 S CB 0.862 63.932 63.200 -0.216 0.000 0.971 127 S HN 0.637 nan 8.310 nan 0.000 0.472 128 P HA -0.035 nan 4.420 nan 0.000 0.216 128 P C 1.314 178.503 177.300 -0.185 0.000 1.150 128 P CA 1.117 64.026 63.100 -0.319 0.000 0.837 128 P CB 0.137 31.817 31.700 -0.034 0.000 0.786 129 A N -0.963 121.758 122.820 -0.165 0.000 1.969 129 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 129 A C 1.917 179.455 177.584 -0.077 0.000 1.169 129 A CA 1.345 53.328 52.037 -0.090 0.000 0.635 129 A CB -1.312 17.643 19.000 -0.074 0.000 0.810 129 A HN 0.168 nan 8.150 nan 0.000 0.445 130 L N -1.642 119.510 121.223 -0.117 0.000 2.693 130 L HA 0.170 4.510 4.340 -0.001 0.000 0.235 130 L C 0.725 177.560 176.870 -0.058 0.000 1.127 130 L CA 0.231 55.036 54.840 -0.058 0.000 0.914 130 L CB -0.212 41.844 42.059 -0.005 0.000 1.193 130 L HN 0.452 nan 8.230 nan 0.000 0.502 131 N N 2.021 120.638 118.700 -0.138 0.000 2.714 131 N HA -0.264 4.476 4.740 -0.001 0.000 0.252 131 N C -0.169 175.406 175.510 0.109 0.000 1.014 131 N CA 0.828 53.906 53.050 0.046 0.000 0.735 131 N CB -0.691 37.901 38.487 0.176 0.000 0.924 131 N HN 0.474 nan 8.380 nan 0.000 0.540 132 K N 0.446 120.783 120.400 -0.105 0.000 2.378 132 K HA 0.473 4.792 4.320 -0.001 0.000 0.252 132 K C -0.693 175.906 176.600 -0.003 0.000 0.931 132 K CA -0.910 55.362 56.287 -0.025 0.000 0.794 132 K CB 0.917 33.364 32.500 -0.088 0.000 1.181 132 K HN 0.231 nan 8.250 nan 0.000 0.425 133 M N 4.359 123.963 119.600 0.007 0.000 2.238 133 M HA 0.430 4.910 4.480 -0.001 0.000 0.350 133 M C -1.785 174.424 176.300 -0.151 0.000 1.138 133 M CA -0.147 55.172 55.300 0.032 0.000 1.040 133 M CB 0.579 33.215 32.600 0.059 0.000 1.639 133 M HN 0.461 nan 8.290 nan 0.000 0.451 134 F N 5.499 125.440 119.950 -0.016 0.000 2.402 134 F HA 0.619 5.144 4.527 -0.003 0.000 0.355 134 F C -0.121 175.681 175.800 0.003 0.000 1.123 134 F CA -0.674 57.313 58.000 -0.021 0.000 1.021 134 F CB 1.153 40.139 39.000 -0.022 0.000 1.160 134 F HN 0.842 nan 8.300 nan 0.000 0.451 135 C N 1.054 120.418 119.300 0.107 0.000 3.171 135 C HA 0.731 5.191 4.460 -0.001 0.000 0.308 135 C C -0.792 174.254 174.990 0.093 0.000 1.334 135 C CA -1.075 58.010 59.018 0.111 0.000 1.473 135 C CB 1.374 29.186 27.740 0.121 0.000 1.866 135 C HN 0.818 nan 8.230 nan 0.000 0.465 136 Q N 0.710 120.578 119.800 0.113 0.000 2.260 136 Q HA 0.515 4.855 4.340 -0.001 0.000 0.238 136 Q C -0.426 175.642 176.000 0.113 0.000 0.948 136 Q CA -0.613 55.251 55.803 0.102 0.000 0.895 136 Q CB 1.501 30.297 28.738 0.096 0.000 1.218 136 Q HN 0.733 nan 8.270 nan 0.000 0.470 137 L N 1.393 122.671 121.223 0.093 0.000 2.499 137 L HA 0.105 4.444 4.340 -0.001 0.000 0.273 137 L C 0.437 177.355 176.870 0.080 0.000 1.195 137 L CA 1.212 56.099 54.840 0.078 0.000 0.882 137 L CB 0.136 42.223 42.059 0.046 0.000 1.133 137 L HN 0.934 nan 8.230 nan 0.000 0.483 138 A N 2.458 125.327 122.820 0.082 0.000 3.132 138 A HA -0.203 4.116 4.320 -0.001 0.000 0.266 138 A C 0.601 178.243 177.584 0.096 0.000 1.216 138 A CA 1.354 53.435 52.037 0.075 0.000 0.985 138 A CB -1.992 17.037 19.000 0.047 0.000 1.102 138 A HN 0.623 nan 8.150 nan 0.000 0.833 139 K N 0.494 120.969 120.400 0.125 0.000 2.098 139 K HA 0.504 4.823 4.320 -0.001 0.000 0.258 139 K C 0.188 176.888 176.600 0.166 0.000 0.973 139 K CA -0.183 56.181 56.287 0.128 0.000 0.898 139 K CB 0.710 33.284 32.500 0.123 0.000 1.057 139 K HN 0.286 nan 8.250 nan 0.000 0.447 140 T N 1.442 116.089 114.554 0.155 0.000 2.870 140 T HA 0.090 4.440 4.350 -0.001 0.000 0.300 140 T C -0.112 174.727 174.700 0.232 0.000 0.989 140 T CA 0.035 62.254 62.100 0.199 0.000 1.139 140 T CB -0.185 68.798 68.868 0.192 0.000 0.920 140 T HN 0.446 nan 8.240 nan 0.000 0.537 141 C N 7.390 126.859 119.300 0.281 0.000 2.409 141 C HA 0.361 4.820 4.460 -0.001 0.000 0.297 141 C C -2.293 172.848 174.990 0.251 0.000 1.083 141 C CA -1.953 57.240 59.018 0.293 0.000 1.515 141 C CB -0.213 27.777 27.740 0.416 0.000 1.869 141 C HN 0.634 nan 8.230 nan 0.000 0.413 142 P HA 0.189 nan 4.420 nan 0.000 0.267 142 P C -0.487 176.823 177.300 0.016 0.000 1.209 142 P CA 0.429 63.507 63.100 -0.036 0.000 0.763 142 P CB 0.586 32.249 31.700 -0.061 0.000 0.816 143 V N 4.988 124.875 119.914 -0.044 0.000 2.531 143 V HA 0.265 4.385 4.120 -0.001 0.000 0.301 143 V C -0.035 175.935 176.094 -0.208 0.000 1.034 143 V CA -0.547 61.672 62.300 -0.136 0.000 0.865 143 V CB 1.798 33.713 31.823 0.153 0.000 0.995 143 V HN 0.439 nan 8.190 nan 0.000 0.424 144 Q N 4.387 123.983 119.800 -0.339 0.000 2.271 144 Q HA 0.632 4.972 4.340 -0.001 0.000 0.258 144 Q C -1.166 174.808 176.000 -0.044 0.000 0.936 144 Q CA -0.485 55.215 55.803 -0.172 0.000 0.909 144 Q CB 2.231 30.977 28.738 0.013 0.000 1.253 144 Q HN 0.607 nan 8.270 nan 0.000 0.440 145 L N 2.797 123.999 121.223 -0.034 0.000 2.264 145 L HA 0.427 4.767 4.340 -0.001 0.000 0.287 145 L C -1.047 175.861 176.870 0.062 0.000 1.039 145 L CA -0.617 54.323 54.840 0.167 0.000 0.829 145 L CB 0.228 42.477 42.059 0.315 0.000 1.211 145 L HN 0.481 nan 8.230 nan 0.000 0.427 146 W N 3.857 125.159 121.300 0.002 0.000 2.520 146 W HA 0.643 5.302 4.660 -0.001 0.000 0.323 146 W C -0.318 176.256 176.519 0.092 0.000 1.062 146 W CA -0.740 56.615 57.345 0.017 0.000 1.215 146 W CB 1.756 31.181 29.460 -0.058 0.000 1.340 146 W HN 0.176 nan 8.180 nan 0.000 0.516 147 V N -0.677 119.405 119.914 0.281 0.000 2.925 147 V HA 0.457 4.576 4.120 -0.001 0.000 0.311 147 V C -0.024 176.180 176.094 0.184 0.000 1.104 147 V CA -0.903 61.536 62.300 0.232 0.000 0.954 147 V CB 2.448 34.371 31.823 0.167 0.000 1.022 147 V HN 0.580 nan 8.190 nan 0.000 0.427 148 D N 1.395 121.893 120.400 0.163 0.000 2.249 148 D HA 0.115 4.755 4.640 -0.001 0.000 0.205 148 D C 0.459 176.831 176.300 0.121 0.000 0.962 148 D CA 1.068 55.145 54.000 0.127 0.000 0.860 148 D CB 0.722 41.580 40.800 0.097 0.000 0.955 148 D HN 0.621 nan 8.370 nan 0.000 0.505 149 S N -0.423 115.369 115.700 0.154 0.000 2.575 149 S HA 0.240 4.710 4.470 -0.001 0.000 0.278 149 S C -0.524 174.129 174.600 0.088 0.000 1.139 149 S CA -0.743 57.547 58.200 0.151 0.000 0.954 149 S CB 2.411 65.745 63.200 0.222 0.000 1.054 149 S HN -0.118 nan 8.310 nan 0.000 0.483 150 T N 5.572 120.142 114.554 0.027 0.000 2.793 150 T HA 0.203 4.553 4.350 -0.001 0.000 0.289 150 T C -1.908 172.639 174.700 -0.256 0.000 0.956 150 T CA -0.567 61.508 62.100 -0.042 0.000 1.177 150 T CB -0.351 68.530 68.868 0.021 0.000 0.897 150 T HN 0.371 nan 8.240 nan 0.000 0.533 151 P HA 0.241 nan 4.420 nan 0.000 0.272 151 P C -2.689 174.358 177.300 -0.422 0.000 1.230 151 P CA -1.619 60.862 63.100 -1.032 0.000 0.788 151 P CB -0.339 30.664 31.700 -1.162 0.000 0.949 152 P HA 0.149 nan 4.420 nan 0.000 0.265 152 P C -2.297 174.964 177.300 -0.065 0.000 1.187 152 P CA -0.611 62.421 63.100 -0.113 0.000 0.766 152 P CB -1.231 30.437 31.700 -0.053 0.000 0.820 153 P HA 0.096 nan 4.420 nan 0.000 0.266 153 P C 0.963 178.258 177.300 -0.009 0.000 1.195 153 P CA 1.175 64.271 63.100 -0.007 0.000 0.768 153 P CB 0.184 31.877 31.700 -0.012 0.000 0.838 154 G N 0.829 109.629 108.800 0.001 0.000 2.176 154 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.232 154 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.232 154 G C 0.377 175.274 174.900 -0.006 0.000 0.986 154 G CA -0.065 45.033 45.100 -0.004 0.000 0.643 154 G HN 0.610 nan 8.290 nan 0.000 0.522 155 T N 2.281 116.832 114.554 -0.005 0.000 2.926 155 T HA 0.529 4.879 4.350 -0.001 0.000 0.307 155 T C 0.646 175.349 174.700 0.005 0.000 1.059 155 T CA 0.206 62.282 62.100 -0.040 0.000 1.122 155 T CB 0.725 69.507 68.868 -0.144 0.000 0.972 155 T HN 0.430 nan 8.240 nan 0.000 0.545 156 R N 1.227 121.711 120.500 -0.027 0.000 2.803 156 R HA 0.680 5.019 4.340 -0.001 0.000 0.276 156 R C -1.389 174.894 176.300 -0.028 0.000 0.978 156 R CA -0.912 55.183 56.100 -0.007 0.000 0.939 156 R CB 1.831 32.123 30.300 -0.013 0.000 1.179 156 R HN 0.334 nan 8.270 nan 0.000 0.472 157 V N 2.115 122.033 119.914 0.007 0.000 2.448 157 V HA 0.455 4.575 4.120 -0.001 0.000 0.295 157 V C 0.034 176.157 176.094 0.047 0.000 1.025 157 V CA -0.827 61.485 62.300 0.019 0.000 0.859 157 V CB 1.633 33.507 31.823 0.085 0.000 0.988 157 V HN 0.614 nan 8.190 nan 0.000 0.431 158 R N 2.869 123.398 120.500 0.048 0.000 2.604 158 R HA 0.848 5.187 4.340 -0.001 0.000 0.287 158 R C -0.664 175.685 176.300 0.082 0.000 0.970 158 R CA -0.399 55.732 56.100 0.051 0.000 0.946 158 R CB 1.817 32.130 30.300 0.022 0.000 1.127 158 R HN 0.852 nan 8.270 nan 0.000 0.473 159 A N 4.738 127.591 122.820 0.056 0.000 2.359 159 A HA 0.572 4.892 4.320 -0.001 0.000 0.303 159 A C -1.145 176.404 177.584 -0.058 0.000 1.066 159 A CA -0.680 51.342 52.037 -0.026 0.000 0.730 159 A CB 1.347 20.282 19.000 -0.109 0.000 1.211 159 A HN 0.772 nan 8.150 nan 0.000 0.439 160 M N 2.648 122.197 119.600 -0.086 0.000 2.484 160 M HA 0.727 5.207 4.480 -0.001 0.000 0.289 160 M C -0.991 175.232 176.300 -0.128 0.000 1.206 160 M CA -0.472 54.776 55.300 -0.088 0.000 0.892 160 M CB 2.103 34.669 32.600 -0.057 0.000 1.712 160 M HN 0.958 nan 8.290 nan 0.000 0.462 161 A N 4.103 126.840 122.820 -0.139 0.000 2.330 161 A HA 0.990 5.310 4.320 -0.001 0.000 0.329 161 A C -1.022 176.437 177.584 -0.209 0.000 1.135 161 A CA -0.734 51.198 52.037 -0.175 0.000 0.817 161 A CB 1.043 19.949 19.000 -0.157 0.000 1.269 161 A HN 1.008 nan 8.150 nan 0.000 0.469 162 I N -3.113 117.309 120.570 -0.246 0.000 3.021 162 I HA 0.488 4.658 4.170 -0.001 0.000 0.305 162 I C -1.580 174.374 176.117 -0.272 0.000 1.434 162 I CA -1.041 60.113 61.300 -0.244 0.000 0.969 162 I CB 1.472 39.411 38.000 -0.101 0.000 1.328 162 I HN 0.603 nan 8.210 nan 0.000 0.486 163 Y N 2.082 122.377 120.300 -0.010 0.000 2.346 163 Y HA 0.244 4.793 4.550 -0.002 0.000 0.330 163 Y C 1.522 177.431 175.900 0.015 0.000 1.178 163 Y CA 0.025 58.132 58.100 0.011 0.000 1.331 163 Y CB 1.311 39.811 38.460 0.066 0.000 1.253 163 Y HN 0.632 nan 8.280 nan 0.000 0.529 164 K N 1.667 122.175 120.400 0.180 0.000 2.057 164 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 164 K C -0.084 176.575 176.600 0.097 0.000 1.050 164 K CA 0.932 57.276 56.287 0.094 0.000 0.935 164 K CB 0.099 32.634 32.500 0.059 0.000 0.715 164 K HN 0.730 nan 8.250 nan 0.000 0.439 165 Q N 0.548 120.429 119.800 0.135 0.000 2.364 165 Q HA 0.026 4.366 4.340 -0.001 0.000 0.267 165 Q C 0.917 176.932 176.000 0.025 0.000 0.999 165 Q CA -0.293 55.549 55.803 0.065 0.000 0.886 165 Q CB 1.491 30.273 28.738 0.074 0.000 1.243 165 Q HN 0.114 nan 8.270 nan 0.000 0.415 166 S N 1.587 117.267 115.700 -0.034 0.000 2.382 166 S HA -0.164 4.305 4.470 -0.001 0.000 0.228 166 S C 1.481 176.024 174.600 -0.095 0.000 1.027 166 S CA 1.171 59.346 58.200 -0.042 0.000 0.991 166 S CB 0.001 63.176 63.200 -0.042 0.000 0.823 166 S HN 0.711 nan 8.310 nan 0.000 0.469 167 Q N 0.791 120.447 119.800 -0.239 0.000 2.515 167 Q HA -0.040 4.300 4.340 -0.001 0.000 0.214 167 Q C 0.040 175.805 176.000 -0.392 0.000 0.971 167 Q CA 1.246 56.846 55.803 -0.338 0.000 0.952 167 Q CB -0.586 27.885 28.738 -0.445 0.000 0.999 167 Q HN 0.754 nan 8.270 nan 0.000 0.524 168 H N -1.359 117.696 119.070 -0.024 0.000 3.398 168 H HA 0.326 4.883 4.556 0.000 0.000 0.260 168 H C 1.396 176.798 175.328 0.124 0.000 1.189 168 H CA -0.220 55.805 56.048 -0.040 0.000 1.145 168 H CB 0.500 30.116 29.762 -0.243 0.000 1.599 168 H HN 0.038 nan 8.280 nan 0.000 0.615 169 M N 0.882 120.597 119.600 0.191 0.000 2.446 169 M HA -0.102 4.378 4.480 -0.001 0.000 0.263 169 M C 1.744 178.121 176.300 0.128 0.000 1.066 169 M CA 1.737 57.133 55.300 0.161 0.000 1.087 169 M CB -0.142 32.508 32.600 0.084 0.000 1.406 169 M HN 0.344 nan 8.290 nan 0.000 0.459 170 T N -3.505 111.119 114.554 0.117 0.000 3.065 170 T HA 0.094 4.444 4.350 -0.001 0.000 0.252 170 T C 0.540 175.304 174.700 0.107 0.000 1.099 170 T CA -0.153 62.001 62.100 0.090 0.000 1.063 170 T CB 0.033 68.940 68.868 0.064 0.000 0.948 170 T HN 0.325 nan 8.240 nan 0.000 0.506 171 E N 1.597 121.894 120.200 0.162 0.000 2.289 171 E HA 0.358 4.708 4.350 -0.001 0.000 0.278 171 E C -0.760 175.941 176.600 0.168 0.000 1.032 171 E CA -0.534 55.964 56.400 0.163 0.000 0.854 171 E CB 1.087 30.894 29.700 0.179 0.000 1.046 171 E HN 0.107 nan 8.360 nan 0.000 0.409 172 V N 5.052 125.006 119.914 0.066 0.000 2.521 172 V HA -0.014 4.105 4.120 -0.001 0.000 0.286 172 V C 0.177 176.230 176.094 -0.070 0.000 1.034 172 V CA -0.297 61.977 62.300 -0.044 0.000 1.045 172 V CB 1.056 32.815 31.823 -0.108 0.000 0.974 172 V HN 0.458 nan 8.190 nan 0.000 0.480 173 V N 8.037 127.823 119.914 -0.212 0.000 2.439 173 V HA 0.354 4.474 4.120 -0.001 0.000 0.271 173 V C 0.563 176.542 176.094 -0.191 0.000 1.040 173 V CA -0.052 62.077 62.300 -0.284 0.000 1.002 173 V CB 0.075 31.603 31.823 -0.492 0.000 1.000 173 V HN 1.034 nan 8.190 nan 0.000 0.477 174 R N 4.111 124.577 120.500 -0.057 0.000 2.799 174 R HA 0.655 4.995 4.340 -0.001 0.000 0.270 174 R C -0.753 175.603 176.300 0.093 0.000 1.010 174 R CA -1.195 54.925 56.100 0.033 0.000 0.916 174 R CB 1.836 32.172 30.300 0.059 0.000 1.228 174 R HN 0.445 nan 8.270 nan 0.000 0.469 175 R N 0.268 120.848 120.500 0.133 0.000 2.694 175 R HA 0.130 4.470 4.340 -0.001 0.000 0.268 175 R C 0.438 176.818 176.300 0.133 0.000 1.061 175 R CA -0.069 56.109 56.100 0.130 0.000 1.133 175 R CB 0.239 30.615 30.300 0.127 0.000 1.020 175 R HN 0.795 nan 8.270 nan 0.000 0.475 176 C N 1.302 120.697 119.300 0.158 0.000 2.604 176 C HA 0.262 4.721 4.460 -0.001 0.000 0.396 176 C C -1.181 173.885 174.990 0.127 0.000 1.282 176 C CA -1.735 57.369 59.018 0.143 0.000 2.292 176 C CB 0.799 28.641 27.740 0.170 0.000 2.633 176 C HN 0.631 nan 8.230 nan 0.000 0.620 177 P HA -0.243 nan 4.420 nan 0.000 0.218 177 P C 1.430 178.781 177.300 0.085 0.000 1.154 177 P CA 2.539 65.688 63.100 0.081 0.000 0.872 177 P CB -0.278 31.463 31.700 0.068 0.000 0.790 178 H N -1.141 117.926 119.070 -0.004 0.000 2.270 178 H HA -0.162 4.398 4.556 0.007 0.000 0.299 178 H C 1.991 177.281 175.328 -0.063 0.000 1.077 178 H CA 2.078 58.084 56.048 -0.069 0.000 1.294 178 H CB -1.123 28.546 29.762 -0.156 0.000 1.371 178 H HN 0.230 nan 8.280 nan 0.000 0.491 179 H N -0.412 118.469 119.070 -0.315 0.000 2.353 179 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 179 H C 2.306 177.539 175.328 -0.158 0.000 1.090 179 H CA 1.268 57.118 56.048 -0.329 0.000 1.327 179 H CB 0.021 29.710 29.762 -0.123 0.000 1.383 179 H HN 0.622 nan 8.280 nan 0.000 0.508 180 E N 1.002 121.239 120.200 0.061 0.000 2.219 180 E HA -0.258 4.092 4.350 -0.001 0.000 0.198 180 E C 1.938 178.540 176.600 0.002 0.000 0.998 180 E CA 1.054 57.479 56.400 0.042 0.000 0.818 180 E CB 0.060 29.798 29.700 0.062 0.000 0.741 180 E HN 0.259 nan 8.360 nan 0.000 0.477 181 R N -0.436 120.050 120.500 -0.024 0.000 2.334 181 R HA 0.173 4.513 4.340 -0.001 0.000 0.216 181 R C 0.288 176.561 176.300 -0.044 0.000 0.905 181 R CA -0.033 56.053 56.100 -0.023 0.000 1.064 181 R CB -0.088 30.213 30.300 0.001 0.000 1.046 181 R HN 0.118 nan 8.270 nan 0.000 0.508 182 C N -1.047 118.202 119.300 -0.085 0.000 2.820 182 C HA 0.255 4.715 4.460 -0.001 0.000 0.287 182 C C 0.728 175.702 174.990 -0.026 0.000 1.664 182 C CA -0.309 58.665 59.018 -0.073 0.000 2.071 182 C CB 1.053 28.738 27.740 -0.092 0.000 2.008 182 C HN 0.405 nan 8.230 nan 0.000 0.619 183 S N 0.574 116.268 115.700 -0.010 0.000 2.272 183 S HA 0.179 4.649 4.470 -0.001 0.000 0.207 183 S C -0.326 174.275 174.600 0.001 0.000 1.336 183 S CA -0.284 57.913 58.200 -0.005 0.000 1.259 183 S CB -0.293 62.907 63.200 0.001 0.000 1.130 183 S HN 0.846 nan 8.310 nan 0.000 0.444 184 D N -0.325 120.075 120.400 -0.000 0.000 2.462 184 D HA 0.135 4.775 4.640 -0.001 0.000 0.221 184 D C 0.441 176.733 176.300 -0.014 0.000 1.173 184 D CA -0.259 53.743 54.000 0.004 0.000 0.831 184 D CB 0.185 40.997 40.800 0.019 0.000 1.001 184 D HN 0.189 nan 8.370 nan 0.000 0.499 185 S N 1.044 116.727 115.700 -0.028 0.000 2.533 185 S HA 0.078 4.547 4.470 -0.001 0.000 0.282 185 S C 0.620 175.195 174.600 -0.042 0.000 1.304 185 S CA -0.355 57.815 58.200 -0.050 0.000 1.063 185 S CB 0.520 63.684 63.200 -0.060 0.000 0.881 185 S HN 0.328 nan 8.310 nan 0.000 0.493 186 D N 2.827 123.197 120.400 -0.050 0.000 2.388 186 D HA 0.215 4.855 4.640 -0.001 0.000 0.221 186 D C 1.274 177.550 176.300 -0.040 0.000 1.133 186 D CA 0.447 54.427 54.000 -0.032 0.000 0.831 186 D CB -0.544 40.247 40.800 -0.016 0.000 0.962 186 D HN 0.834 nan 8.370 nan 0.000 0.502 187 G N 0.260 109.025 108.800 -0.059 0.000 2.267 187 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.257 187 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.257 187 G C 0.834 175.690 174.900 -0.074 0.000 0.998 187 G CA 0.649 45.714 45.100 -0.058 0.000 0.620 187 G HN 0.432 nan 8.290 nan 0.000 0.529 188 L N 0.043 121.213 121.223 -0.089 0.000 2.453 188 L HA 0.580 4.920 4.340 -0.001 0.000 0.190 188 L C 2.002 178.678 176.870 -0.323 0.000 1.093 188 L CA 0.544 55.326 54.840 -0.096 0.000 0.834 188 L CB -0.513 41.566 42.059 0.033 0.000 1.090 188 L HN 0.379 nan 8.230 nan 0.000 0.489 189 A N 1.295 123.819 122.820 -0.493 0.000 2.488 189 A HA 0.339 4.659 4.320 -0.001 0.000 0.249 189 A C -2.269 174.911 177.584 -0.673 0.000 1.083 189 A CA -0.824 50.601 52.037 -1.020 0.000 0.768 189 A CB -0.638 17.968 19.000 -0.655 0.000 1.017 189 A HN 0.001 nan 8.150 nan 0.000 0.496 190 P HA 0.169 nan 4.420 nan 0.000 0.269 190 P C -1.919 175.191 177.300 -0.317 0.000 1.215 190 P CA -1.040 61.744 63.100 -0.528 0.000 0.780 190 P CB 0.200 31.437 31.700 -0.772 0.000 0.898 191 P HA -0.170 nan 4.420 nan 0.000 0.215 191 P C 1.263 178.556 177.300 -0.012 0.000 1.153 191 P CA 1.627 64.677 63.100 -0.082 0.000 0.853 191 P CB -0.050 31.616 31.700 -0.056 0.000 0.788 192 Q N -2.066 117.745 119.800 0.019 0.000 2.311 192 Q HA -0.062 4.278 4.340 -0.001 0.000 0.203 192 Q C 0.509 176.660 176.000 0.251 0.000 0.954 192 Q CA 0.323 56.213 55.803 0.144 0.000 0.885 192 Q CB -0.314 28.552 28.738 0.213 0.000 0.963 192 Q HN 0.547 nan 8.270 nan 0.000 0.471 193 H N 0.812 119.859 119.070 -0.039 0.000 2.929 193 H HA -0.054 4.501 4.556 -0.001 0.000 0.317 193 H C 0.977 176.357 175.328 0.085 0.000 1.031 193 H CA -0.601 55.487 56.048 0.067 0.000 1.466 193 H CB 1.193 30.953 29.762 -0.004 0.000 1.482 193 H HN 0.110 nan 8.280 nan 0.000 0.561 194 L N 5.397 126.726 121.223 0.176 0.000 2.072 194 L HA 0.057 4.397 4.340 -0.001 0.000 0.205 194 L C 0.494 177.382 176.870 0.031 0.000 1.079 194 L CA 1.528 56.425 54.840 0.094 0.000 0.752 194 L CB 0.148 42.250 42.059 0.071 0.000 0.906 194 L HN 0.469 nan 8.230 nan 0.000 0.436 195 I N 0.498 121.076 120.570 0.013 0.000 2.392 195 I HA 0.330 4.500 4.170 -0.001 0.000 0.295 195 I C 0.065 176.277 176.117 0.159 0.000 0.985 195 I CA -0.463 60.778 61.300 -0.099 0.000 1.221 195 I CB 1.205 39.079 38.000 -0.210 0.000 1.366 195 I HN 0.101 nan 8.210 nan 0.000 0.467 196 R N 3.878 124.460 120.500 0.136 0.000 2.905 196 R HA 0.852 5.192 4.340 -0.001 0.000 0.260 196 R C -1.548 174.883 176.300 0.218 0.000 1.086 196 R CA -1.007 55.271 56.100 0.297 0.000 0.978 196 R CB 2.661 33.096 30.300 0.224 0.000 1.215 196 R HN 0.294 nan 8.270 nan 0.000 0.480 197 V N 1.310 121.327 119.914 0.172 0.000 2.686 197 V HA 0.261 4.380 4.120 -0.001 0.000 0.306 197 V C -0.665 175.459 176.094 0.050 0.000 1.065 197 V CA -0.751 61.565 62.300 0.026 0.000 0.894 197 V CB 1.862 33.620 31.823 -0.109 0.000 1.004 197 V HN 0.859 nan 8.190 nan 0.000 0.424 198 E N 2.652 122.868 120.200 0.028 0.000 2.249 198 E HA 0.708 5.057 4.350 -0.001 0.000 0.263 198 E C 0.505 177.094 176.600 -0.018 0.000 0.950 198 E CA -0.393 56.019 56.400 0.018 0.000 0.827 198 E CB 1.959 31.671 29.700 0.018 0.000 1.220 198 E HN 1.192 nan 8.360 nan 0.000 0.411 199 G N 1.849 110.632 108.800 -0.028 0.000 2.272 199 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.280 199 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.280 199 G C -0.514 174.361 174.900 -0.041 0.000 1.067 199 G CA 0.382 45.453 45.100 -0.049 0.000 0.902 199 G HN 0.616 nan 8.290 nan 0.000 0.500 200 N N -0.659 118.025 118.700 -0.027 0.000 2.875 200 N HA 0.201 4.941 4.740 -0.001 0.000 0.253 200 N C 0.746 176.246 175.510 -0.016 0.000 1.296 200 N CA -0.698 52.333 53.050 -0.032 0.000 0.816 200 N CB 0.741 39.200 38.487 -0.047 0.000 1.504 200 N HN -0.025 nan 8.380 nan 0.000 0.582 201 L N 2.550 123.763 121.223 -0.016 0.000 2.622 201 L HA 0.161 4.501 4.340 -0.001 0.000 0.233 201 L C 1.789 178.655 176.870 -0.006 0.000 1.156 201 L CA 0.908 55.744 54.840 -0.006 0.000 0.866 201 L CB -0.073 41.980 42.059 -0.011 0.000 0.980 201 L HN 0.376 nan 8.230 nan 0.000 0.448 202 R N -1.775 118.715 120.500 -0.017 0.000 2.397 202 R HA 0.203 4.542 4.340 -0.001 0.000 0.241 202 R C 0.356 176.641 176.300 -0.024 0.000 0.914 202 R CA -0.238 55.850 56.100 -0.020 0.000 1.071 202 R CB 0.494 30.776 30.300 -0.031 0.000 1.116 202 R HN 0.081 nan 8.270 nan 0.000 0.524 203 V N 1.820 121.721 119.914 -0.022 0.000 2.788 203 V HA -0.027 4.092 4.120 -0.001 0.000 0.307 203 V C -0.084 175.983 176.094 -0.046 0.000 1.069 203 V CA 0.491 62.755 62.300 -0.060 0.000 1.173 203 V CB 1.118 32.916 31.823 -0.040 0.000 0.925 203 V HN 0.263 nan 8.190 nan 0.000 0.492 204 E N 4.597 124.708 120.200 -0.148 0.000 2.256 204 E HA 0.439 4.789 4.350 -0.001 0.000 0.268 204 E C -2.022 174.465 176.600 -0.189 0.000 0.877 204 E CA -0.688 55.670 56.400 -0.070 0.000 0.757 204 E CB 1.681 31.360 29.700 -0.034 0.000 1.183 204 E HN 0.718 nan 8.360 nan 0.000 0.418 205 Y N 2.597 122.900 120.300 0.006 0.000 2.377 205 Y HA 0.474 5.024 4.550 -0.001 0.000 0.339 205 Y C -0.371 175.561 175.900 0.054 0.000 1.011 205 Y CA -0.825 57.294 58.100 0.032 0.000 1.093 205 Y CB 1.643 40.030 38.460 -0.121 0.000 1.201 205 Y HN 0.444 nan 8.280 nan 0.000 0.455 206 L N 2.619 124.029 121.223 0.312 0.000 2.354 206 L HA 0.610 4.950 4.340 -0.001 0.000 0.269 206 L C -1.382 175.661 176.870 0.288 0.000 1.005 206 L CA -0.457 54.515 54.840 0.221 0.000 0.819 206 L CB 1.851 43.987 42.059 0.129 0.000 1.311 206 L HN 0.546 nan 8.230 nan 0.000 0.423 207 D N 2.295 122.812 120.400 0.193 0.000 2.404 207 D HA 0.194 4.834 4.640 -0.001 0.000 0.267 207 D C -1.123 175.246 176.300 0.115 0.000 1.194 207 D CA -0.108 54.024 54.000 0.220 0.000 0.910 207 D CB 0.719 41.628 40.800 0.182 0.000 1.090 207 D HN 0.558 nan 8.370 nan 0.000 0.511 208 D N 0.594 121.043 120.400 0.081 0.000 2.581 208 D HA -0.093 4.547 4.640 -0.001 0.000 0.238 208 D C 1.581 177.794 176.300 -0.145 0.000 1.145 208 D CA 0.344 54.328 54.000 -0.027 0.000 0.866 208 D CB 0.742 41.515 40.800 -0.044 0.000 1.151 208 D HN 0.341 nan 8.370 nan 0.000 0.500 209 R N 2.330 122.743 120.500 -0.144 0.000 2.293 209 R HA -0.090 4.249 4.340 -0.001 0.000 0.219 209 R C 0.675 176.716 176.300 -0.432 0.000 1.091 209 R CA 1.261 57.233 56.100 -0.212 0.000 1.004 209 R CB -0.211 30.027 30.300 -0.104 0.000 0.865 209 R HN 0.415 nan 8.270 nan 0.000 0.469 210 N N -0.339 118.092 118.700 -0.448 0.000 2.557 210 N HA -0.055 4.685 4.740 -0.001 0.000 0.217 210 N C 1.177 176.329 175.510 -0.598 0.000 1.062 210 N CA 0.780 53.537 53.050 -0.487 0.000 0.863 210 N CB 0.644 39.004 38.487 -0.212 0.000 1.390 210 N HN 0.274 nan 8.380 nan 0.000 0.445 211 T N -2.086 112.250 114.554 -0.362 0.000 3.067 211 T HA 0.091 4.441 4.350 -0.001 0.000 0.257 211 T C 0.371 175.085 174.700 0.024 0.000 1.105 211 T CA 0.188 62.214 62.100 -0.122 0.000 1.104 211 T CB -0.373 68.470 68.868 -0.042 0.000 0.925 211 T HN 0.203 nan 8.240 nan 0.000 0.498 212 F N 0.241 120.213 119.950 0.038 0.000 2.871 212 F HA -0.187 4.340 4.527 -0.000 0.000 0.326 212 F C 0.735 176.555 175.800 0.034 0.000 0.675 212 F CA 0.159 58.193 58.000 0.057 0.000 1.188 212 F CB -2.144 36.878 39.000 0.037 0.000 1.567 212 F HN 0.237 nan 8.300 nan 0.000 0.325 213 R N 0.138 120.703 120.500 0.108 0.000 2.539 213 R HA 0.444 4.784 4.340 -0.001 0.000 0.275 213 R C 0.249 176.611 176.300 0.103 0.000 1.077 213 R CA -0.325 55.775 56.100 -0.000 0.000 1.097 213 R CB 0.519 30.805 30.300 -0.023 0.000 1.018 213 R HN 0.370 nan 8.270 nan 0.000 0.483 214 H N -0.355 118.635 119.070 -0.133 0.000 2.496 214 H HA 0.402 4.958 4.556 -0.001 0.000 0.342 214 H C -0.101 175.100 175.328 -0.212 0.000 1.170 214 H CA -0.715 55.130 56.048 -0.338 0.000 1.274 214 H CB 1.690 30.909 29.762 -0.905 0.000 1.538 214 H HN 0.664 nan 8.280 nan 0.000 0.542 215 S N 0.649 116.369 115.700 0.034 0.000 2.578 215 S HA 0.387 4.856 4.470 -0.001 0.000 0.272 215 S C -1.614 173.047 174.600 0.102 0.000 1.145 215 S CA -0.967 57.263 58.200 0.051 0.000 0.835 215 S CB 1.622 64.841 63.200 0.032 0.000 1.104 215 S HN 0.467 nan 8.310 nan 0.000 0.458 216 V N 1.330 121.239 119.914 -0.008 0.000 2.577 216 V HA 0.880 5.000 4.120 -0.001 0.000 0.303 216 V C -0.991 175.031 176.094 -0.119 0.000 1.042 216 V CA -0.353 61.815 62.300 -0.220 0.000 0.872 216 V CB 1.297 32.914 31.823 -0.343 0.000 0.998 216 V HN 1.306 nan 8.190 nan 0.000 0.423 217 V N 7.556 127.375 119.914 -0.158 0.000 2.823 217 V HA 0.932 5.052 4.120 -0.001 0.000 0.312 217 V C -0.895 175.142 176.094 -0.095 0.000 1.072 217 V CA 0.211 62.468 62.300 -0.072 0.000 0.937 217 V CB 2.295 34.096 31.823 -0.037 0.000 1.013 217 V HN 1.397 nan 8.190 nan 0.000 0.430 218 V N 3.038 122.920 119.914 -0.054 0.000 3.114 218 V HA 0.774 4.894 4.120 -0.001 0.000 0.308 218 V C -2.967 173.112 176.094 -0.025 0.000 1.168 218 V CA -2.601 59.665 62.300 -0.057 0.000 1.015 218 V CB 1.749 33.524 31.823 -0.080 0.000 1.050 218 V HN 0.744 nan 8.190 nan 0.000 0.433 219 P HA 0.186 nan 4.420 nan 0.000 0.268 219 P C -1.254 176.049 177.300 0.004 0.000 1.205 219 P CA 0.245 63.339 63.100 -0.011 0.000 0.771 219 P CB 0.045 31.726 31.700 -0.033 0.000 0.858 220 Y N 2.566 122.815 120.300 -0.086 0.000 2.359 220 Y HA 0.180 4.729 4.550 -0.001 0.000 0.330 220 Y C 0.135 175.978 175.900 -0.094 0.000 1.143 220 Y CA 0.051 58.093 58.100 -0.098 0.000 1.318 220 Y CB 0.610 38.996 38.460 -0.122 0.000 1.234 220 Y HN 0.374 nan 8.280 nan 0.000 0.522 221 E N 8.092 127.709 120.200 -0.972 0.000 2.165 221 E HA 0.314 4.664 4.350 -0.001 0.000 0.266 221 E C -2.621 173.325 176.600 -1.090 0.000 0.889 221 E CA -2.334 53.605 56.400 -0.769 0.000 0.756 221 E CB 1.429 30.881 29.700 -0.412 0.000 1.131 221 E HN 0.505 nan 8.360 nan 0.000 0.411 222 P HA 0.064 nan 4.420 nan 0.000 0.269 222 P C -2.476 174.651 177.300 -0.288 0.000 1.209 222 P CA -0.960 61.907 63.100 -0.389 0.000 0.776 222 P CB -0.015 31.593 31.700 -0.154 0.000 0.876 223 P HA 0.102 nan 4.420 nan 0.000 0.272 223 P C -0.197 177.022 177.300 -0.136 0.000 1.230 223 P CA -0.253 62.740 63.100 -0.178 0.000 0.788 223 P CB 0.337 31.936 31.700 -0.169 0.000 0.949 224 E N 0.476 120.599 120.200 -0.127 0.000 2.438 224 E HA -0.035 4.314 4.350 -0.001 0.000 0.261 224 E C 0.604 177.160 176.600 -0.075 0.000 1.103 224 E CA -0.247 56.097 56.400 -0.094 0.000 0.959 224 E CB 0.366 30.016 29.700 -0.084 0.000 0.958 224 E HN 0.101 nan 8.360 nan 0.000 0.447 225 V N 3.041 122.922 119.914 -0.056 0.000 2.913 225 V HA -0.087 4.032 4.120 -0.001 0.000 0.260 225 V C 1.615 177.689 176.094 -0.034 0.000 1.098 225 V CA 1.938 64.214 62.300 -0.040 0.000 1.121 225 V CB -0.440 31.365 31.823 -0.030 0.000 0.714 225 V HN 0.829 nan 8.190 nan 0.000 0.487 226 G N -1.159 107.618 108.800 -0.039 0.000 3.020 226 G HA2 0.146 4.105 3.960 -0.001 0.000 0.217 226 G HA3 0.146 4.105 3.960 -0.001 0.000 0.217 226 G C 0.712 175.589 174.900 -0.040 0.000 1.144 226 G CA 0.290 45.371 45.100 -0.030 0.000 0.760 226 G HN 0.488 nan 8.290 nan 0.000 0.548 227 S N 0.327 115.988 115.700 -0.065 0.000 2.647 227 S HA 0.445 4.914 4.470 -0.001 0.000 0.284 227 S C 0.592 175.121 174.600 -0.118 0.000 1.134 227 S CA 0.123 58.264 58.200 -0.098 0.000 1.027 227 S CB 1.222 64.341 63.200 -0.134 0.000 1.180 227 S HN 0.394 nan 8.310 nan 0.000 0.521 228 D N -1.720 118.550 120.400 -0.216 0.000 2.410 228 D HA 0.150 4.790 4.640 -0.001 0.000 0.275 228 D C 0.275 176.262 176.300 -0.521 0.000 1.152 228 D CA -0.087 53.760 54.000 -0.254 0.000 0.825 228 D CB -0.780 39.940 40.800 -0.133 0.000 1.312 228 D HN 0.569 nan 8.370 nan 0.000 0.532 229 C N -0.961 117.939 119.300 -0.666 0.000 3.323 229 C HA 0.902 5.362 4.460 -0.001 0.000 0.324 229 C C -0.573 174.139 174.990 -0.462 0.000 1.428 229 C CA -0.548 57.983 59.018 -0.810 0.000 1.368 229 C CB 1.461 28.162 27.740 -1.731 0.000 1.731 229 C HN 0.052 nan 8.230 nan 0.000 0.455 230 T N 1.904 116.250 114.554 -0.346 0.000 2.797 230 T HA 0.622 4.971 4.350 -0.001 0.000 0.279 230 T C -0.226 174.341 174.700 -0.222 0.000 0.991 230 T CA 0.030 61.987 62.100 -0.239 0.000 0.979 230 T CB 1.395 70.156 68.868 -0.178 0.000 0.943 230 T HN 0.863 nan 8.240 nan 0.000 0.444 231 T N 3.900 118.324 114.554 -0.217 0.000 2.795 231 T HA 0.587 4.936 4.350 -0.001 0.000 0.282 231 T C -0.095 174.434 174.700 -0.286 0.000 0.980 231 T CA -0.481 61.466 62.100 -0.256 0.000 1.012 231 T CB 0.420 69.126 68.868 -0.270 0.000 0.936 231 T HN 0.419 nan 8.240 nan 0.000 0.457 232 I N 3.077 123.444 120.570 -0.339 0.000 2.436 232 I HA 0.276 4.445 4.170 -0.001 0.000 0.289 232 I C -0.533 175.269 176.117 -0.524 0.000 1.010 232 I CA -0.923 60.139 61.300 -0.397 0.000 1.098 232 I CB 1.510 39.251 38.000 -0.432 0.000 1.266 232 I HN 0.678 nan 8.210 nan 0.000 0.434 233 H N 5.872 124.785 119.070 -0.262 0.000 2.820 233 H HA 0.322 4.877 4.556 -0.001 0.000 0.278 233 H C -0.975 174.261 175.328 -0.154 0.000 1.142 233 H CA -0.063 55.905 56.048 -0.134 0.000 1.346 233 H CB 0.039 29.762 29.762 -0.065 0.000 1.438 233 H HN 0.311 nan 8.280 nan 0.000 0.473 234 Y N 1.677 122.046 120.300 0.115 0.000 2.392 234 Y HA 0.425 4.974 4.550 -0.001 0.000 0.323 234 Y C 0.412 176.354 175.900 0.071 0.000 1.291 234 Y CA -0.550 57.588 58.100 0.063 0.000 1.345 234 Y CB 1.125 39.620 38.460 0.059 0.000 1.320 234 Y HN 0.387 nan 8.280 nan 0.000 0.518 235 K N 0.933 121.420 120.400 0.146 0.000 2.543 235 K HA 0.369 4.689 4.320 -0.001 0.000 0.255 235 K C -2.142 174.393 176.600 -0.108 0.000 0.934 235 K CA -0.758 55.590 56.287 0.101 0.000 0.810 235 K CB 1.798 34.365 32.500 0.110 0.000 1.315 235 K HN 0.414 nan 8.250 nan 0.000 0.433 236 Y N 2.644 123.009 120.300 0.109 0.000 2.331 236 Y HA 0.252 4.801 4.550 -0.001 0.000 0.338 236 Y C 0.725 176.628 175.900 0.005 0.000 0.976 236 Y CA -0.899 57.236 58.100 0.059 0.000 1.137 236 Y CB 1.283 39.769 38.460 0.045 0.000 1.172 236 Y HN 0.396 nan 8.280 nan 0.000 0.478 237 M N 2.346 121.980 119.600 0.058 0.000 2.551 237 M HA 0.212 4.691 4.480 -0.001 0.000 0.252 237 M C -0.643 175.507 176.300 -0.250 0.000 1.219 237 M CA 0.131 55.384 55.300 -0.079 0.000 0.978 237 M CB -0.691 31.872 32.600 -0.062 0.000 1.533 237 M HN 0.559 nan 8.290 nan 0.000 0.474 238 C N 0.351 119.589 119.300 -0.103 0.000 3.086 238 C HA 0.571 5.030 4.460 -0.001 0.000 0.311 238 C C -0.356 174.648 174.990 0.024 0.000 1.260 238 C CA -0.938 58.026 59.018 -0.089 0.000 1.426 238 C CB 2.233 30.001 27.740 0.046 0.000 1.826 238 C HN 0.396 nan 8.230 nan 0.000 0.474 239 N N 0.821 119.571 118.700 0.084 0.000 2.492 239 N HA 0.325 5.064 4.740 -0.001 0.000 0.289 239 N C 0.639 176.195 175.510 0.076 0.000 1.133 239 N CA -0.208 52.894 53.050 0.086 0.000 0.961 239 N CB 1.705 40.263 38.487 0.119 0.000 1.186 239 N HN 0.644 nan 8.380 nan 0.000 0.493 240 S N -0.343 115.383 115.700 0.044 0.000 2.481 240 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 240 S C 1.353 175.982 174.600 0.047 0.000 0.996 240 S CA 0.654 58.875 58.200 0.035 0.000 0.942 240 S CB -0.097 63.102 63.200 -0.001 0.000 0.768 240 S HN 0.697 nan 8.310 nan 0.000 0.520 241 S N -0.489 115.245 115.700 0.057 0.000 2.582 241 S HA 0.252 4.721 4.470 -0.001 0.000 0.234 241 S C 0.260 174.898 174.600 0.065 0.000 0.961 241 S CA -0.598 57.634 58.200 0.053 0.000 0.953 241 S CB -0.702 62.528 63.200 0.050 0.000 0.800 241 S HN 0.302 nan 8.310 nan 0.000 0.471 242 C N 3.869 123.222 119.300 0.087 0.000 2.514 242 C HA 0.508 4.968 4.460 -0.001 0.000 0.392 242 C C 0.755 175.790 174.990 0.075 0.000 1.294 242 C CA -0.849 58.233 59.018 0.108 0.000 1.957 242 C CB -0.657 27.186 27.740 0.171 0.000 2.541 242 C HN 0.689 nan 8.230 nan 0.000 0.569 243 M N 3.650 123.284 119.600 0.056 0.000 2.216 243 M HA 0.535 5.014 4.480 -0.001 0.000 0.356 243 M C 1.080 177.407 176.300 0.045 0.000 1.205 243 M CA 0.599 55.919 55.300 0.033 0.000 1.122 243 M CB 0.317 32.926 32.600 0.014 0.000 1.571 243 M HN 0.889 nan 8.290 nan 0.000 0.464 244 G N 1.349 110.170 108.800 0.034 0.000 2.259 244 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.217 244 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.217 244 G C 0.237 175.170 174.900 0.056 0.000 1.001 244 G CA -0.104 45.020 45.100 0.042 0.000 0.627 244 G HN 1.089 nan 8.290 nan 0.000 0.501 245 G N -0.529 108.315 108.800 0.073 0.000 2.851 245 G HA2 0.518 4.477 3.960 -0.001 0.000 0.208 245 G HA3 0.518 4.477 3.960 -0.001 0.000 0.208 245 G C 1.540 176.505 174.900 0.108 0.000 1.894 245 G CA 0.659 45.818 45.100 0.099 0.000 0.732 245 G HN 0.181 nan 8.290 nan 0.000 0.802 246 M N -0.305 119.384 119.600 0.149 0.000 2.065 246 M HA -0.012 4.467 4.480 -0.001 0.000 0.259 246 M C 0.961 177.287 176.300 0.042 0.000 1.069 246 M CA 1.664 57.088 55.300 0.208 0.000 1.110 246 M CB -0.657 32.054 32.600 0.184 0.000 1.328 246 M HN 0.586 nan 8.290 nan 0.000 0.405 247 N N -0.318 118.401 118.700 0.033 0.000 2.926 247 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 247 N C -0.616 174.885 175.510 -0.015 0.000 1.100 247 N CA 0.270 53.313 53.050 -0.013 0.000 0.777 247 N CB -0.217 38.218 38.487 -0.087 0.000 1.112 247 N HN 0.411 nan 8.380 nan 0.000 0.552 248 R N -2.748 117.762 120.500 0.016 0.000 3.728 248 R HA -0.158 4.181 4.340 -0.001 0.000 0.478 248 R C -0.500 175.803 176.300 0.004 0.000 0.932 248 R CA 1.383 57.490 56.100 0.011 0.000 1.317 248 R CB -1.371 28.930 30.300 0.003 0.000 1.987 248 R HN 0.333 nan 8.270 nan 0.000 0.509 249 R N 2.060 122.556 120.500 -0.005 0.000 2.404 249 R HA 0.343 4.682 4.340 -0.001 0.000 0.291 249 R C -2.146 174.233 176.300 0.131 0.000 1.025 249 R CA -1.665 54.434 56.100 -0.000 0.000 0.991 249 R CB 0.359 30.520 30.300 -0.232 0.000 1.053 249 R HN -0.087 nan 8.270 nan 0.000 0.479 250 P HA 0.062 nan 4.420 nan 0.000 0.271 250 P C -0.584 176.795 177.300 0.132 0.000 1.216 250 P CA 0.090 63.238 63.100 0.080 0.000 0.771 250 P CB 0.533 32.260 31.700 0.045 0.000 0.864 251 I N -0.061 120.509 120.570 -0.001 0.000 3.002 251 I HA 0.624 4.794 4.170 -0.001 0.000 0.310 251 I C -1.122 174.913 176.117 -0.137 0.000 1.087 251 I CA -1.632 59.614 61.300 -0.089 0.000 1.017 251 I CB 2.128 40.008 38.000 -0.200 0.000 1.226 251 I HN 0.075 nan 8.210 nan 0.000 0.443 252 L N 2.350 123.473 121.223 -0.167 0.000 2.362 252 L HA 0.596 4.935 4.340 -0.001 0.000 0.271 252 L C -0.491 176.201 176.870 -0.298 0.000 1.002 252 L CA -0.612 54.097 54.840 -0.218 0.000 0.818 252 L CB 2.184 44.160 42.059 -0.138 0.000 1.298 252 L HN 0.634 nan 8.230 nan 0.000 0.420 253 T N 3.295 117.535 114.554 -0.523 0.000 2.771 253 T HA 0.598 4.948 4.350 -0.001 0.000 0.281 253 T C -0.167 174.267 174.700 -0.444 0.000 0.982 253 T CA -0.233 61.558 62.100 -0.514 0.000 0.978 253 T CB 1.040 69.502 68.868 -0.677 0.000 0.930 253 T HN 0.276 nan 8.240 nan 0.000 0.447 254 I N 4.582 125.026 120.570 -0.209 0.000 2.330 254 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 254 I C -0.405 175.720 176.117 0.014 0.000 1.001 254 I CA -0.881 60.378 61.300 -0.069 0.000 1.193 254 I CB 1.129 39.109 38.000 -0.032 0.000 1.345 254 I HN 0.344 nan 8.210 nan 0.000 0.461 255 I N 5.905 126.553 120.570 0.130 0.000 2.312 255 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 255 I C 0.509 176.782 176.117 0.260 0.000 1.008 255 I CA -0.237 61.194 61.300 0.219 0.000 1.226 255 I CB 1.093 39.316 38.000 0.371 0.000 1.371 255 I HN 0.543 nan 8.210 nan 0.000 0.468 256 T N 4.287 118.925 114.554 0.140 0.000 2.855 256 T HA 0.641 4.990 4.350 -0.001 0.000 0.281 256 T C -0.570 174.087 174.700 -0.072 0.000 1.007 256 T CA -0.785 61.360 62.100 0.075 0.000 1.009 256 T CB 2.264 71.165 68.868 0.054 0.000 0.983 256 T HN 0.253 nan 8.240 nan 0.000 0.455 257 L N 3.360 124.447 121.223 -0.227 0.000 2.276 257 L HA 0.487 4.827 4.340 -0.001 0.000 0.286 257 L C 0.070 176.838 176.870 -0.170 0.000 1.024 257 L CA -0.247 54.372 54.840 -0.369 0.000 0.826 257 L CB 0.502 42.081 42.059 -0.799 0.000 1.211 257 L HN 0.932 nan 8.230 nan 0.000 0.422 258 E N 2.189 122.320 120.200 -0.114 0.000 2.316 258 E HA 0.564 4.913 4.350 -0.001 0.000 0.258 258 E C -1.355 175.213 176.600 -0.053 0.000 0.952 258 E CA -0.998 55.371 56.400 -0.050 0.000 0.818 258 E CB 1.518 31.203 29.700 -0.025 0.000 1.260 258 E HN 0.487 nan 8.360 nan 0.000 0.416 259 D N -0.149 120.239 120.400 -0.021 0.000 2.478 259 D HA 0.012 4.651 4.640 -0.001 0.000 0.263 259 D C 0.997 177.289 176.300 -0.014 0.000 1.153 259 D CA -0.316 53.673 54.000 -0.018 0.000 1.038 259 D CB 1.001 41.805 40.800 0.006 0.000 1.120 259 D HN 0.465 nan 8.370 nan 0.000 0.564 260 S N -0.778 114.915 115.700 -0.011 0.000 2.462 260 S HA -0.180 4.290 4.470 -0.001 0.000 0.243 260 S C 1.606 176.202 174.600 -0.005 0.000 1.003 260 S CA 1.171 59.366 58.200 -0.008 0.000 0.970 260 S CB -0.468 62.729 63.200 -0.006 0.000 0.762 260 S HN 0.382 nan 8.310 nan 0.000 0.510 261 S N -0.116 115.583 115.700 -0.003 0.000 2.517 261 S HA 0.464 4.934 4.470 -0.001 0.000 0.214 261 S C 1.362 175.960 174.600 -0.003 0.000 0.991 261 S CA 0.430 58.629 58.200 -0.002 0.000 0.906 261 S CB 0.115 63.316 63.200 0.001 0.000 0.789 261 S HN 1.099 nan 8.310 nan 0.000 0.513 262 G N 1.896 110.694 108.800 -0.004 0.000 2.159 262 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.227 262 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.227 262 G C -0.275 174.624 174.900 -0.003 0.000 0.986 262 G CA -0.516 44.581 45.100 -0.005 0.000 0.651 262 G HN 0.431 nan 8.290 nan 0.000 0.523 263 N N 0.361 119.063 118.700 0.002 0.000 2.514 263 N HA 0.395 5.134 4.740 -0.001 0.000 0.277 263 N C 0.322 175.843 175.510 0.018 0.000 1.126 263 N CA -0.388 52.666 53.050 0.007 0.000 0.978 263 N CB 1.808 40.303 38.487 0.013 0.000 1.106 263 N HN 0.309 nan 8.380 nan 0.000 0.461 264 L N 2.301 123.537 121.223 0.021 0.000 2.490 264 L HA 0.032 4.371 4.340 -0.001 0.000 0.274 264 L C 0.744 177.690 176.870 0.127 0.000 1.201 264 L CA 0.688 55.560 54.840 0.054 0.000 0.869 264 L CB 0.233 42.306 42.059 0.024 0.000 1.123 264 L HN 0.574 nan 8.230 nan 0.000 0.484 265 L N 3.661 124.975 121.223 0.152 0.000 2.806 265 L HA 0.489 4.829 4.340 -0.001 0.000 0.242 265 L C 0.699 177.661 176.870 0.153 0.000 1.068 265 L CA 0.269 55.215 54.840 0.177 0.000 0.923 265 L CB 0.458 42.577 42.059 0.100 0.000 1.364 265 L HN 0.763 nan 8.230 nan 0.000 0.511 266 G N 0.366 109.239 108.800 0.122 0.000 2.703 266 G HA2 0.572 4.532 3.960 -0.001 0.000 0.294 266 G HA3 0.572 4.532 3.960 -0.001 0.000 0.294 266 G C -1.926 173.157 174.900 0.305 0.000 1.451 266 G CA -0.423 44.756 45.100 0.133 0.000 0.869 266 G HN -0.092 nan 8.290 nan 0.000 0.516 267 R N 0.841 121.633 120.500 0.488 0.000 2.651 267 R HA 0.604 4.944 4.340 -0.001 0.000 0.278 267 R C -1.544 174.975 176.300 0.366 0.000 1.010 267 R CA -0.771 55.578 56.100 0.415 0.000 0.896 267 R CB 1.785 32.261 30.300 0.294 0.000 1.211 267 R HN 0.584 nan 8.270 nan 0.000 0.456 268 N N 0.204 119.094 118.700 0.316 0.000 2.825 268 N HA 0.411 5.151 4.740 -0.001 0.000 0.253 268 N C -1.900 173.728 175.510 0.196 0.000 1.426 268 N CA -0.419 52.739 53.050 0.179 0.000 0.851 268 N CB 2.419 40.904 38.487 -0.003 0.000 1.470 268 N HN 0.744 nan 8.380 nan 0.000 0.517 269 S N -0.542 115.281 115.700 0.205 0.000 2.595 269 S HA 0.805 5.274 4.470 -0.001 0.000 0.270 269 S C -1.608 173.178 174.600 0.310 0.000 1.145 269 S CA -0.909 57.397 58.200 0.176 0.000 0.825 269 S CB 1.438 64.659 63.200 0.035 0.000 1.107 269 S HN 0.479 nan 8.310 nan 0.000 0.461 270 F N -1.088 118.924 119.950 0.103 0.000 2.686 270 F HA 0.830 5.356 4.527 -0.002 0.000 0.311 270 F C -0.595 175.222 175.800 0.028 0.000 1.128 270 F CA -1.049 57.010 58.000 0.099 0.000 0.946 270 F CB 0.912 40.004 39.000 0.153 0.000 1.336 270 F HN 0.853 nan 8.300 nan 0.000 0.457 271 E N 0.968 121.238 120.200 0.117 0.000 2.319 271 E HA 0.688 5.037 4.350 -0.001 0.000 0.268 271 E C -1.585 174.991 176.600 -0.041 0.000 1.050 271 E CA -0.740 55.634 56.400 -0.044 0.000 0.878 271 E CB 1.680 31.353 29.700 -0.044 0.000 1.066 271 E HN 0.606 nan 8.360 nan 0.000 0.406 272 V N 3.264 123.067 119.914 -0.184 0.000 2.925 272 V HA 0.512 4.632 4.120 -0.001 0.000 0.311 272 V C -0.646 175.239 176.094 -0.348 0.000 1.104 272 V CA -0.886 61.254 62.300 -0.267 0.000 0.954 272 V CB 1.969 33.570 31.823 -0.369 0.000 1.022 272 V HN 0.698 nan 8.190 nan 0.000 0.427 273 R N 2.337 122.573 120.500 -0.440 0.000 2.502 273 R HA 0.691 5.031 4.340 -0.001 0.000 0.298 273 R C -2.055 174.092 176.300 -0.254 0.000 1.018 273 R CA -0.355 55.531 56.100 -0.356 0.000 0.899 273 R CB 2.074 32.078 30.300 -0.494 0.000 1.181 273 R HN 0.562 nan 8.270 nan 0.000 0.444 274 V N 4.995 124.811 119.914 -0.163 0.000 2.383 274 V HA 0.481 4.600 4.120 -0.001 0.000 0.275 274 V C 0.395 176.490 176.094 0.003 0.000 1.036 274 V CA -0.400 61.852 62.300 -0.079 0.000 0.889 274 V CB 0.475 32.272 31.823 -0.044 0.000 0.985 274 V HN 1.009 nan 8.190 nan 0.000 0.459 275 C N 2.607 121.934 119.300 0.046 0.000 3.272 275 C HA 0.953 5.413 4.460 -0.001 0.000 0.363 275 C C -0.115 174.925 174.990 0.084 0.000 1.514 275 C CA -0.751 58.311 59.018 0.073 0.000 1.185 275 C CB 1.308 29.105 27.740 0.094 0.000 1.716 275 C HN 1.137 nan 8.230 nan 0.000 0.440 276 A N -0.618 122.249 122.820 0.079 0.000 2.305 276 A HA 0.672 4.992 4.320 -0.001 0.000 0.322 276 A C 0.342 177.967 177.584 0.068 0.000 1.187 276 A CA 0.217 52.297 52.037 0.072 0.000 0.825 276 A CB -0.266 18.772 19.000 0.063 0.000 1.164 276 A HN 2.417 nan 8.150 nan 0.000 0.498 277 C N 2.375 121.712 119.300 0.062 0.000 3.547 277 C HA -0.081 4.379 4.460 -0.001 0.000 0.299 277 C C -1.265 173.756 174.990 0.053 0.000 1.148 277 C CA -0.035 59.011 59.018 0.047 0.000 2.364 277 C CB -2.300 25.459 27.740 0.032 0.000 1.453 277 C HN 0.850 nan 8.230 nan 0.000 0.549 278 P HA -0.010 nan 4.420 nan 0.000 0.217 278 P C 1.673 178.938 177.300 -0.058 0.000 1.151 278 P CA 2.041 65.205 63.100 0.107 0.000 0.828 278 P CB 0.070 31.873 31.700 0.172 0.000 0.788 279 G N 0.440 109.212 108.800 -0.046 0.000 2.440 279 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 279 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 279 G C 1.794 176.615 174.900 -0.130 0.000 1.154 279 G CA 0.563 45.606 45.100 -0.095 0.000 0.767 279 G HN 0.193 nan 8.290 nan 0.000 0.552 280 R N 0.584 121.035 120.500 -0.081 0.000 2.062 280 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 280 R C 1.866 178.100 176.300 -0.109 0.000 1.136 280 R CA 1.726 57.782 56.100 -0.074 0.000 0.948 280 R CB -0.517 29.766 30.300 -0.029 0.000 0.845 280 R HN 0.175 nan 8.270 nan 0.000 0.430 281 D N 0.076 120.418 120.400 -0.098 0.000 2.264 281 D HA -0.131 4.509 4.640 -0.001 0.000 0.208 281 D C 1.901 177.993 176.300 -0.348 0.000 0.966 281 D CA 0.711 54.663 54.000 -0.081 0.000 0.864 281 D CB -0.172 40.697 40.800 0.116 0.000 0.933 281 D HN 0.294 nan 8.370 nan 0.000 0.499 282 R N 0.622 120.702 120.500 -0.699 0.000 2.062 282 R HA 0.028 4.367 4.340 -0.001 0.000 0.226 282 R C 2.213 178.239 176.300 -0.457 0.000 1.125 282 R CA 0.554 56.017 56.100 -1.062 0.000 0.966 282 R CB 0.061 29.721 30.300 -1.067 0.000 0.861 282 R HN -0.006 nan 8.270 nan 0.000 0.433 283 R N -0.185 120.140 120.500 -0.292 0.000 2.081 283 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 283 R C 1.794 178.019 176.300 -0.126 0.000 1.131 283 R CA 2.109 58.107 56.100 -0.171 0.000 0.960 283 R CB -0.238 29.990 30.300 -0.120 0.000 0.856 283 R HN 0.237 nan 8.270 nan 0.000 0.436 284 T N 0.222 114.707 114.554 -0.115 0.000 2.737 284 T HA -0.152 4.197 4.350 -0.001 0.000 0.265 284 T C 1.542 176.212 174.700 -0.049 0.000 1.038 284 T CA 1.536 63.597 62.100 -0.064 0.000 1.144 284 T CB -0.142 68.701 68.868 -0.040 0.000 0.866 284 T HN 0.407 nan 8.240 nan 0.000 0.434 285 E N 0.771 120.936 120.200 -0.058 0.000 2.150 285 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 285 E C 1.811 178.401 176.600 -0.017 0.000 0.985 285 E CA 0.867 57.268 56.400 0.002 0.000 0.814 285 E CB 0.080 29.840 29.700 0.100 0.000 0.752 285 E HN 0.552 nan 8.360 nan 0.000 0.466 286 E N -0.067 120.093 120.200 -0.066 0.000 2.502 286 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 286 E C 1.510 178.083 176.600 -0.046 0.000 1.062 286 E CA 0.255 56.619 56.400 -0.059 0.000 0.867 286 E CB 0.201 29.845 29.700 -0.093 0.000 0.888 286 E HN 0.192 nan 8.360 nan 0.000 0.510 287 E N 2.421 122.596 120.200 -0.041 0.000 2.058 287 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 287 E C 1.224 177.812 176.600 -0.021 0.000 0.997 287 E CA 1.905 58.287 56.400 -0.031 0.000 0.801 287 E CB -0.291 29.392 29.700 -0.027 0.000 0.746 287 E HN 0.295 nan 8.360 nan 0.000 0.450 288 N N 1.231 119.922 118.700 -0.014 0.000 2.551 288 N HA 0.060 4.799 4.740 -0.001 0.000 0.199 288 N C -0.092 175.412 175.510 -0.011 0.000 1.277 288 N CA 0.762 53.807 53.050 -0.009 0.000 0.870 288 N CB -0.448 38.038 38.487 -0.003 0.000 1.028 288 N HN 0.282 nan 8.380 nan 0.000 0.452 289 L N 0.000 121.213 121.223 -0.017 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 289 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 289 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502