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 2qxc_1_D DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG 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 0.000 174.610 174.600 0.017 0.000 1.055 96 S CA 0.000 58.207 58.200 0.012 0.000 1.107 96 S CB 0.000 63.207 63.200 0.011 0.000 0.593 97 V N 2.776 122.701 119.914 0.017 0.000 2.577 97 V HA 0.496 4.615 4.120 -0.002 0.000 0.303 97 V C -2.693 173.411 176.094 0.016 0.000 1.042 97 V CA -1.599 60.713 62.300 0.020 0.000 0.872 97 V CB 1.157 32.994 31.823 0.024 0.000 0.998 97 V HN 0.638 nan 8.190 nan 0.000 0.423 98 P HA 0.028 nan 4.420 nan 0.000 0.260 98 P C 0.135 177.445 177.300 0.017 0.000 1.172 98 P CA 0.580 63.689 63.100 0.014 0.000 0.760 98 P CB 0.321 32.024 31.700 0.006 0.000 0.773 99 S N 2.374 118.091 115.700 0.028 0.000 2.563 99 S HA -0.006 4.463 4.470 -0.002 0.000 0.284 99 S C 0.794 175.403 174.600 0.015 0.000 1.331 99 S CA 0.001 58.218 58.200 0.028 0.000 1.047 99 S CB 0.208 63.444 63.200 0.059 0.000 0.859 99 S HN 0.607 nan 8.310 nan 0.000 0.514 100 Q N 2.032 121.825 119.800 -0.012 0.000 2.118 100 Q HA 0.315 4.654 4.340 -0.002 0.000 0.219 100 Q C -0.171 175.788 176.000 -0.068 0.000 0.794 100 Q CA -0.538 55.251 55.803 -0.023 0.000 1.035 100 Q CB -0.031 28.693 28.738 -0.023 0.000 1.177 100 Q HN 0.612 nan 8.270 nan 0.000 0.478 101 K N 2.158 122.480 120.400 -0.130 0.000 2.412 101 K HA 0.113 4.431 4.320 -0.002 0.000 0.284 101 K C -0.667 175.681 176.600 -0.421 0.000 1.046 101 K CA 0.077 56.187 56.287 -0.295 0.000 0.999 101 K CB 0.672 32.917 32.500 -0.425 0.000 0.941 101 K HN 0.016 nan 8.250 nan 0.000 0.474 102 T N 4.330 118.706 114.554 -0.296 0.000 2.928 102 T HA 0.043 4.392 4.350 -0.002 0.000 0.305 102 T C -0.704 173.831 174.700 -0.276 0.000 1.035 102 T CA 0.558 62.547 62.100 -0.184 0.000 1.145 102 T CB -0.034 68.783 68.868 -0.085 0.000 0.963 102 T HN 0.444 nan 8.240 nan 0.000 0.545 103 Y N 1.093 121.443 120.300 0.083 0.000 2.330 103 Y HA 0.184 4.733 4.550 -0.002 0.000 0.324 103 Y C 1.195 177.176 175.900 0.135 0.000 1.093 103 Y CA -0.940 57.216 58.100 0.094 0.000 1.103 103 Y CB 1.804 40.325 38.460 0.101 0.000 1.183 103 Y HN 0.600 nan 8.280 nan 0.000 0.433 104 Q N 2.535 122.502 119.800 0.279 0.000 2.269 104 Q HA 0.173 4.511 4.340 -0.002 0.000 0.201 104 Q C 1.263 177.410 176.000 0.244 0.000 0.946 104 Q CA 0.750 56.691 55.803 0.230 0.000 0.877 104 Q CB 0.375 29.196 28.738 0.139 0.000 0.963 104 Q HN 1.023 nan 8.270 nan 0.000 0.472 105 G N 0.630 109.530 108.800 0.167 0.000 2.645 105 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.246 105 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.246 105 G C 0.626 175.525 174.900 -0.002 0.000 1.322 105 G CA 0.287 45.429 45.100 0.070 0.000 0.898 105 G HN 0.413 nan 8.290 nan 0.000 0.573 106 S N -1.679 113.946 115.700 -0.124 0.000 2.428 106 S HA -0.008 4.460 4.470 -0.002 0.000 0.230 106 S C 1.816 176.169 174.600 -0.412 0.000 1.014 106 S CA 2.159 60.169 58.200 -0.317 0.000 0.957 106 S CB -0.173 62.720 63.200 -0.511 0.000 0.784 106 S HN 0.724 nan 8.310 nan 0.000 0.499 107 Y N 2.144 122.455 120.300 0.018 0.000 2.466 107 Y HA 0.429 4.978 4.550 -0.002 0.000 0.272 107 Y C 1.667 177.617 175.900 0.084 0.000 1.169 107 Y CA -0.591 57.520 58.100 0.020 0.000 1.285 107 Y CB -0.511 37.921 38.460 -0.048 0.000 1.078 107 Y HN 0.383 nan 8.280 nan 0.000 0.523 108 G N 1.334 110.243 108.800 0.183 0.000 2.359 108 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.298 108 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.298 108 G C -0.284 174.780 174.900 0.274 0.000 1.030 108 G CA -0.186 45.024 45.100 0.183 0.000 1.149 108 G HN 0.295 nan 8.290 nan 0.000 0.512 109 F N 2.427 122.457 119.950 0.133 0.000 2.438 109 F HA 0.688 5.214 4.527 -0.002 0.000 0.356 109 F C 0.762 176.641 175.800 0.133 0.000 1.099 109 F CA -1.202 56.880 58.000 0.136 0.000 1.185 109 F CB 0.596 39.669 39.000 0.121 0.000 1.115 109 F HN 0.652 nan 8.300 nan 0.000 0.526 110 R N 5.969 126.296 120.500 -0.288 0.000 2.739 110 R HA 0.693 5.032 4.340 -0.002 0.000 0.271 110 R C -2.130 173.965 176.300 -0.341 0.000 1.010 110 R CA -1.124 54.738 56.100 -0.397 0.000 0.897 110 R CB 1.434 31.654 30.300 -0.132 0.000 1.236 110 R HN 0.669 nan 8.270 nan 0.000 0.466 111 L N 0.703 121.731 121.223 -0.325 0.000 2.334 111 L HA 0.736 5.074 4.340 -0.002 0.000 0.275 111 L C 0.322 176.985 176.870 -0.345 0.000 1.036 111 L CA -0.803 53.866 54.840 -0.285 0.000 0.807 111 L CB 1.955 43.812 42.059 -0.336 0.000 1.231 111 L HN 0.956 nan 8.230 nan 0.000 0.438 112 G N 1.020 109.561 108.800 -0.432 0.000 2.563 112 G HA2 0.762 4.721 3.960 -0.002 0.000 0.302 112 G HA3 0.762 4.721 3.960 -0.002 0.000 0.302 112 G C -1.652 172.777 174.900 -0.784 0.000 1.301 112 G CA -0.305 44.561 45.100 -0.391 0.000 0.965 112 G HN 0.278 nan 8.290 nan 0.000 0.480 113 F N -0.446 119.334 119.950 -0.283 0.000 2.599 113 F HA 0.485 5.011 4.527 -0.002 0.000 0.311 113 F C 0.316 175.952 175.800 -0.272 0.000 1.076 113 F CA -0.919 56.903 58.000 -0.298 0.000 0.937 113 F CB 1.931 40.599 39.000 -0.553 0.000 1.282 113 F HN 0.211 nan 8.300 nan 0.000 0.460 114 L N 3.091 124.327 121.223 0.021 0.000 2.485 114 L HA 0.072 4.411 4.340 -0.002 0.000 0.275 114 L C 0.265 177.087 176.870 -0.080 0.000 1.207 114 L CA -0.123 54.675 54.840 -0.070 0.000 0.855 114 L CB 0.181 42.269 42.059 0.049 0.000 1.114 114 L HN 0.536 nan 8.230 nan 0.000 0.485 115 H N 2.708 121.872 119.070 0.157 0.000 2.855 115 H HA 0.107 4.662 4.556 -0.002 0.000 0.238 115 H C 0.788 176.178 175.328 0.103 0.000 1.847 115 H CA -0.217 55.911 56.048 0.133 0.000 1.368 115 H CB 0.227 30.050 29.762 0.102 0.000 1.758 115 H HN 0.603 nan 8.280 nan 0.000 0.546 116 S N 0.866 116.666 115.700 0.166 0.000 2.461 116 S HA 0.121 4.590 4.470 -0.002 0.000 0.228 116 S C 1.469 176.124 174.600 0.091 0.000 1.005 116 S CA 0.384 58.655 58.200 0.118 0.000 0.942 116 S CB 0.318 63.583 63.200 0.108 0.000 0.776 116 S HN 0.969 nan 8.310 nan 0.000 0.514 117 G N 1.211 110.062 108.800 0.086 0.000 2.725 117 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.220 117 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.220 117 G C 0.128 175.037 174.900 0.014 0.000 1.357 117 G CA -0.066 45.060 45.100 0.043 0.000 0.866 117 G HN 0.712 nan 8.290 nan 0.000 0.548 118 T N -2.357 112.190 114.554 -0.012 0.000 3.380 118 T HA 0.753 5.102 4.350 -0.002 0.000 0.289 118 T C 0.870 175.555 174.700 -0.025 0.000 1.012 118 T CA 1.271 63.348 62.100 -0.038 0.000 0.944 118 T CB 0.332 69.149 68.868 -0.085 0.000 1.172 118 T HN 2.232 nan 8.240 nan 0.000 0.502 119 A N 1.682 124.500 122.820 -0.004 0.000 2.448 119 A HA 0.368 4.687 4.320 -0.002 0.000 0.239 119 A C 1.601 179.186 177.584 0.001 0.000 1.080 119 A CA -0.203 51.834 52.037 -0.000 0.000 0.779 119 A CB 0.253 19.259 19.000 0.011 0.000 1.026 119 A HN 0.526 nan 8.150 nan 0.000 0.499 120 K N 0.379 120.780 120.400 0.002 0.000 2.280 120 K HA -0.133 4.185 4.320 -0.002 0.000 0.202 120 K C 1.674 178.284 176.600 0.017 0.000 1.047 120 K CA 1.766 58.056 56.287 0.006 0.000 0.942 120 K CB -0.122 32.381 32.500 0.004 0.000 0.739 120 K HN 0.821 nan 8.250 nan 0.000 0.457 121 S N -0.347 115.365 115.700 0.020 0.000 2.528 121 S HA 0.031 4.500 4.470 -0.002 0.000 0.219 121 S C 0.715 175.336 174.600 0.035 0.000 0.985 121 S CA -0.372 57.845 58.200 0.027 0.000 0.914 121 S CB 0.072 63.287 63.200 0.024 0.000 0.776 121 S HN 0.089 nan 8.310 nan 0.000 0.526 122 V N 3.632 123.568 119.914 0.036 0.000 2.763 122 V HA 0.234 4.353 4.120 -0.002 0.000 0.306 122 V C 1.542 177.673 176.094 0.061 0.000 1.059 122 V CA 1.154 63.483 62.300 0.048 0.000 1.138 122 V CB 1.199 33.050 31.823 0.048 0.000 0.940 122 V HN 0.697 nan 8.190 nan 0.000 0.489 123 T N 1.788 116.384 114.554 0.070 0.000 3.001 123 T HA 0.202 4.551 4.350 -0.002 0.000 0.251 123 T C 0.271 175.036 174.700 0.108 0.000 1.040 123 T CA 0.363 62.513 62.100 0.084 0.000 0.985 123 T CB -0.112 68.798 68.868 0.070 0.000 1.011 123 T HN 0.756 nan 8.240 nan 0.000 0.509 124 C N 1.552 120.920 119.300 0.114 0.000 2.832 124 C HA 0.722 5.181 4.460 -0.002 0.000 0.383 124 C C -0.938 174.143 174.990 0.150 0.000 1.046 124 C CA -0.143 58.962 59.018 0.146 0.000 1.242 124 C CB 0.596 28.429 27.740 0.154 0.000 1.693 124 C HN 0.502 nan 8.230 nan 0.000 0.497 125 T N 4.457 119.118 114.554 0.179 0.000 2.952 125 T HA 0.585 4.934 4.350 -0.002 0.000 0.305 125 T C -1.719 173.118 174.700 0.227 0.000 1.064 125 T CA -0.198 62.004 62.100 0.170 0.000 1.008 125 T CB 1.236 70.161 68.868 0.094 0.000 1.078 125 T HN 0.793 nan 8.240 nan 0.000 0.459 126 Y N 3.450 123.765 120.300 0.025 0.000 2.342 126 Y HA 0.662 5.211 4.550 -0.002 0.000 0.334 126 Y C -0.043 175.839 175.900 -0.030 0.000 1.067 126 Y CA -0.697 57.341 58.100 -0.104 0.000 1.128 126 Y CB 1.697 39.922 38.460 -0.391 0.000 1.200 126 Y HN 0.556 nan 8.280 nan 0.000 0.464 127 S N 7.850 123.142 115.700 -0.679 0.000 2.420 127 S HA 0.380 4.849 4.470 -0.002 0.000 0.313 127 S C -2.126 171.925 174.600 -0.916 0.000 1.079 127 S CA -1.698 56.180 58.200 -0.538 0.000 1.104 127 S CB 0.995 64.102 63.200 -0.156 0.000 0.969 127 S HN 0.665 nan 8.310 nan 0.000 0.471 128 P HA 0.006 nan 4.420 nan 0.000 0.218 128 P C 1.234 178.428 177.300 -0.178 0.000 1.149 128 P CA 1.007 63.916 63.100 -0.318 0.000 0.817 128 P CB 0.137 31.814 31.700 -0.038 0.000 0.785 129 A N -1.020 121.709 122.820 -0.151 0.000 2.014 129 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 129 A C 1.962 179.501 177.584 -0.074 0.000 1.163 129 A CA 1.220 53.207 52.037 -0.083 0.000 0.652 129 A CB -1.236 17.725 19.000 -0.066 0.000 0.808 129 A HN 0.148 nan 8.150 nan 0.000 0.449 130 L N -1.786 119.371 121.223 -0.109 0.000 2.590 130 L HA 0.129 4.468 4.340 -0.002 0.000 0.227 130 L C 0.832 177.658 176.870 -0.074 0.000 1.099 130 L CA 0.377 55.180 54.840 -0.061 0.000 0.872 130 L CB -0.128 41.930 42.059 -0.002 0.000 1.088 130 L HN 0.493 nan 8.230 nan 0.000 0.479 131 N N 1.747 120.350 118.700 -0.162 0.000 2.721 131 N HA -0.254 4.484 4.740 -0.002 0.000 0.249 131 N C -0.121 175.415 175.510 0.044 0.000 1.072 131 N CA 0.838 53.872 53.050 -0.027 0.000 0.710 131 N CB -0.774 37.788 38.487 0.125 0.000 0.993 131 N HN 0.418 nan 8.380 nan 0.000 0.547 132 K N 0.349 120.668 120.400 -0.136 0.000 2.324 132 K HA 0.421 4.739 4.320 -0.002 0.000 0.253 132 K C -0.429 176.121 176.600 -0.085 0.000 0.932 132 K CA -0.834 55.401 56.287 -0.087 0.000 0.799 132 K CB 0.972 33.357 32.500 -0.192 0.000 1.154 132 K HN 0.289 nan 8.250 nan 0.000 0.425 133 M N 4.391 123.980 119.600 -0.020 0.000 2.264 133 M HA 0.401 4.880 4.480 -0.002 0.000 0.352 133 M C -1.675 174.499 176.300 -0.209 0.000 1.173 133 M CA -0.439 54.878 55.300 0.029 0.000 1.075 133 M CB 0.567 33.258 32.600 0.152 0.000 1.621 133 M HN 0.512 nan 8.290 nan 0.000 0.457 134 F N 4.836 124.788 119.950 0.003 0.000 2.449 134 F HA 0.590 5.115 4.527 -0.002 0.000 0.342 134 F C -0.084 175.727 175.800 0.018 0.000 1.127 134 F CA -0.531 57.465 58.000 -0.005 0.000 0.975 134 F CB 1.463 40.459 39.000 -0.007 0.000 1.146 134 F HN 0.810 nan 8.300 nan 0.000 0.444 135 C N 1.033 120.409 119.300 0.127 0.000 3.241 135 C HA 0.716 5.175 4.460 -0.002 0.000 0.312 135 C C -0.805 174.263 174.990 0.130 0.000 1.350 135 C CA -1.084 58.007 59.018 0.121 0.000 1.415 135 C CB 1.306 29.100 27.740 0.091 0.000 1.770 135 C HN 0.837 nan 8.230 nan 0.000 0.466 136 Q N 0.732 120.616 119.800 0.141 0.000 2.260 136 Q HA 0.495 4.833 4.340 -0.002 0.000 0.238 136 Q C -0.337 175.718 176.000 0.091 0.000 0.948 136 Q CA -0.504 55.395 55.803 0.160 0.000 0.895 136 Q CB 1.429 30.253 28.738 0.144 0.000 1.218 136 Q HN 0.759 nan 8.270 nan 0.000 0.470 137 L N 1.253 122.474 121.223 -0.004 0.000 2.453 137 L HA 0.116 4.455 4.340 -0.002 0.000 0.272 137 L C 0.477 177.293 176.870 -0.089 0.000 1.182 137 L CA 0.814 55.516 54.840 -0.230 0.000 0.858 137 L CB 0.249 41.828 42.059 -0.799 0.000 1.120 137 L HN 1.022 nan 8.230 nan 0.000 0.474 138 A N 2.652 125.439 122.820 -0.055 0.000 3.420 138 A HA -0.207 4.111 4.320 -0.002 0.000 0.269 138 A C 0.496 178.101 177.584 0.035 0.000 1.122 138 A CA 1.362 53.394 52.037 -0.008 0.000 1.023 138 A CB -1.663 17.318 19.000 -0.031 0.000 1.099 138 A HN 0.651 nan 8.150 nan 0.000 0.860 139 K N 0.900 121.337 120.400 0.061 0.000 2.098 139 K HA 0.450 4.769 4.320 -0.002 0.000 0.257 139 K C 0.359 177.011 176.600 0.087 0.000 0.999 139 K CA -0.004 56.322 56.287 0.065 0.000 0.924 139 K CB 0.281 32.825 32.500 0.073 0.000 1.028 139 K HN 0.344 nan 8.250 nan 0.000 0.466 140 T N 1.392 115.965 114.554 0.033 0.000 2.871 140 T HA 0.016 4.365 4.350 -0.002 0.000 0.296 140 T C 0.032 174.778 174.700 0.078 0.000 0.998 140 T CA 0.150 62.245 62.100 -0.009 0.000 1.162 140 T CB -0.260 68.499 68.868 -0.182 0.000 0.947 140 T HN 0.411 nan 8.240 nan 0.000 0.536 141 C N 7.511 126.922 119.300 0.184 0.000 2.362 141 C HA 0.375 4.834 4.460 -0.002 0.000 0.309 141 C C -2.365 172.825 174.990 0.333 0.000 1.110 141 C CA -1.749 57.447 59.018 0.296 0.000 1.485 141 C CB 0.294 28.320 27.740 0.477 0.000 1.949 141 C HN 0.627 nan 8.230 nan 0.000 0.419 142 P HA 0.246 nan 4.420 nan 0.000 0.280 142 P C -0.509 176.899 177.300 0.181 0.000 1.300 142 P CA 0.214 63.479 63.100 0.275 0.000 0.785 142 P CB 0.671 32.500 31.700 0.216 0.000 0.874 143 V N 5.317 125.312 119.914 0.134 0.000 2.459 143 V HA 0.264 4.383 4.120 -0.002 0.000 0.295 143 V C 0.185 176.195 176.094 -0.140 0.000 1.029 143 V CA -0.482 61.776 62.300 -0.069 0.000 0.874 143 V CB 1.603 33.542 31.823 0.194 0.000 0.985 143 V HN 0.440 nan 8.190 nan 0.000 0.438 144 Q N 4.555 124.182 119.800 -0.287 0.000 2.245 144 Q HA 0.671 5.010 4.340 -0.002 0.000 0.256 144 Q C -1.210 174.781 176.000 -0.014 0.000 0.942 144 Q CA -0.567 55.157 55.803 -0.131 0.000 0.896 144 Q CB 2.362 31.118 28.738 0.030 0.000 1.272 144 Q HN 0.579 nan 8.270 nan 0.000 0.442 145 L N 1.862 123.084 121.223 -0.002 0.000 2.296 145 L HA 0.503 4.842 4.340 -0.002 0.000 0.286 145 L C -1.166 175.764 176.870 0.099 0.000 1.023 145 L CA -0.620 54.351 54.840 0.218 0.000 0.812 145 L CB 0.730 42.944 42.059 0.257 0.000 1.223 145 L HN 0.546 nan 8.230 nan 0.000 0.421 146 W N 3.821 125.212 121.300 0.152 0.000 2.619 146 W HA 0.628 5.287 4.660 -0.002 0.000 0.327 146 W C -0.523 176.104 176.519 0.181 0.000 1.027 146 W CA -0.666 56.746 57.345 0.111 0.000 1.233 146 W CB 1.984 31.457 29.460 0.021 0.000 1.370 146 W HN 0.207 nan 8.180 nan 0.000 0.453 147 V N -0.659 119.458 119.914 0.339 0.000 3.074 147 V HA 0.583 4.702 4.120 -0.002 0.000 0.314 147 V C -0.073 176.159 176.094 0.230 0.000 1.117 147 V CA -0.748 61.721 62.300 0.282 0.000 1.014 147 V CB 2.612 34.549 31.823 0.190 0.000 1.057 147 V HN 0.498 nan 8.190 nan 0.000 0.438 148 D N 0.716 121.238 120.400 0.203 0.000 2.323 148 D HA 0.146 4.785 4.640 -0.002 0.000 0.218 148 D C 0.586 176.971 176.300 0.141 0.000 0.973 148 D CA 1.010 55.105 54.000 0.157 0.000 0.890 148 D CB 0.541 41.415 40.800 0.124 0.000 1.011 148 D HN 0.638 nan 8.370 nan 0.000 0.499 149 S N 0.217 116.026 115.700 0.181 0.000 2.473 149 S HA 0.355 4.823 4.470 -0.002 0.000 0.307 149 S C -0.149 174.599 174.600 0.246 0.000 1.094 149 S CA -0.659 57.665 58.200 0.206 0.000 1.070 149 S CB 2.234 65.554 63.200 0.200 0.000 1.019 149 S HN -0.111 nan 8.310 nan 0.000 0.480 150 T N 5.378 120.010 114.554 0.130 0.000 2.817 150 T HA 0.212 4.560 4.350 -0.002 0.000 0.295 150 T C -2.271 172.329 174.700 -0.167 0.000 0.958 150 T CA -0.477 61.629 62.100 0.011 0.000 1.157 150 T CB -0.101 68.793 68.868 0.043 0.000 0.898 150 T HN 0.308 nan 8.240 nan 0.000 0.536 151 P HA 0.198 nan 4.420 nan 0.000 0.271 151 P C -2.210 174.825 177.300 -0.442 0.000 1.216 151 P CA -1.335 61.123 63.100 -1.070 0.000 0.776 151 P CB -0.093 30.788 31.700 -1.364 0.000 0.881 152 P HA 0.105 nan 4.420 nan 0.000 0.266 152 P C -2.511 174.735 177.300 -0.089 0.000 1.195 152 P CA -1.068 61.968 63.100 -0.107 0.000 0.768 152 P CB -0.603 31.070 31.700 -0.046 0.000 0.838 153 P HA 0.066 nan 4.420 nan 0.000 0.266 153 P C 1.091 178.376 177.300 -0.024 0.000 1.193 153 P CA 1.319 64.413 63.100 -0.009 0.000 0.770 153 P CB -0.073 31.621 31.700 -0.010 0.000 0.836 154 G N 0.634 109.425 108.800 -0.016 0.000 2.218 154 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 154 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 154 G C 0.364 175.244 174.900 -0.034 0.000 0.994 154 G CA -0.053 45.032 45.100 -0.025 0.000 0.637 154 G HN 0.617 nan 8.290 nan 0.000 0.505 155 T N 1.582 116.106 114.554 -0.049 0.000 2.932 155 T HA 0.527 4.876 4.350 -0.002 0.000 0.312 155 T C 0.580 175.262 174.700 -0.030 0.000 1.071 155 T CA 0.443 62.487 62.100 -0.093 0.000 1.128 155 T CB 0.940 69.664 68.868 -0.241 0.000 0.984 155 T HN 0.493 nan 8.240 nan 0.000 0.549 156 R N 0.778 121.244 120.500 -0.056 0.000 2.807 156 R HA 0.661 5.000 4.340 -0.002 0.000 0.276 156 R C -1.367 174.907 176.300 -0.043 0.000 0.979 156 R CA -0.804 55.278 56.100 -0.030 0.000 0.928 156 R CB 1.911 32.191 30.300 -0.033 0.000 1.191 156 R HN 0.370 nan 8.270 nan 0.000 0.471 157 V N 2.404 122.311 119.914 -0.013 0.000 2.350 157 V HA 0.464 4.583 4.120 -0.002 0.000 0.285 157 V C -0.184 175.932 176.094 0.038 0.000 1.014 157 V CA -0.724 61.579 62.300 0.004 0.000 0.831 157 V CB 1.214 33.065 31.823 0.047 0.000 1.000 157 V HN 0.601 nan 8.190 nan 0.000 0.433 158 R N 3.393 123.919 120.500 0.044 0.000 2.604 158 R HA 0.854 5.193 4.340 -0.002 0.000 0.287 158 R C -0.607 175.747 176.300 0.090 0.000 0.970 158 R CA -0.357 55.776 56.100 0.054 0.000 0.946 158 R CB 1.826 32.142 30.300 0.027 0.000 1.127 158 R HN 0.789 nan 8.270 nan 0.000 0.473 159 A N 4.742 127.603 122.820 0.068 0.000 2.371 159 A HA 0.650 4.969 4.320 -0.002 0.000 0.311 159 A C -1.110 176.451 177.584 -0.038 0.000 1.068 159 A CA -0.794 51.238 52.037 -0.008 0.000 0.744 159 A CB 1.647 20.558 19.000 -0.148 0.000 1.239 159 A HN 0.808 nan 8.150 nan 0.000 0.435 160 M N 2.290 121.851 119.600 -0.065 0.000 2.413 160 M HA 0.680 5.159 4.480 -0.002 0.000 0.287 160 M C -1.383 174.854 176.300 -0.105 0.000 1.186 160 M CA -0.480 54.782 55.300 -0.063 0.000 0.927 160 M CB 2.007 34.589 32.600 -0.031 0.000 1.715 160 M HN 1.046 nan 8.290 nan 0.000 0.478 161 A N 4.628 127.378 122.820 -0.116 0.000 2.325 161 A HA 0.926 5.245 4.320 -0.002 0.000 0.333 161 A C -0.970 176.505 177.584 -0.181 0.000 1.155 161 A CA -0.745 51.198 52.037 -0.157 0.000 0.814 161 A CB 0.781 19.692 19.000 -0.148 0.000 1.206 161 A HN 0.958 nan 8.150 nan 0.000 0.482 162 I N -2.082 118.366 120.570 -0.204 0.000 2.827 162 I HA 0.552 4.721 4.170 -0.002 0.000 0.298 162 I C -1.332 174.664 176.117 -0.201 0.000 1.235 162 I CA -1.038 60.159 61.300 -0.171 0.000 1.021 162 I CB 1.574 39.536 38.000 -0.064 0.000 1.259 162 I HN 0.597 nan 8.210 nan 0.000 0.427 163 Y N 2.761 123.056 120.300 -0.008 0.000 2.497 163 Y HA 0.134 4.682 4.550 -0.002 0.000 0.334 163 Y C 1.562 177.468 175.900 0.010 0.000 1.199 163 Y CA 0.195 58.301 58.100 0.010 0.000 1.425 163 Y CB 1.025 39.525 38.460 0.065 0.000 1.291 163 Y HN 0.656 nan 8.280 nan 0.000 0.562 164 K N 1.548 122.045 120.400 0.162 0.000 2.167 164 K HA -0.059 4.259 4.320 -0.002 0.000 0.203 164 K C -0.229 176.430 176.600 0.098 0.000 1.052 164 K CA 0.676 57.013 56.287 0.084 0.000 0.956 164 K CB 0.164 32.689 32.500 0.042 0.000 0.735 164 K HN 0.710 nan 8.250 nan 0.000 0.451 165 Q N 1.209 121.101 119.800 0.154 0.000 2.293 165 Q HA 0.009 4.348 4.340 -0.002 0.000 0.263 165 Q C 1.004 177.024 176.000 0.034 0.000 1.002 165 Q CA -0.065 55.796 55.803 0.098 0.000 0.910 165 Q CB 1.505 30.342 28.738 0.165 0.000 1.185 165 Q HN 0.312 nan 8.270 nan 0.000 0.401 166 S N 2.631 118.324 115.700 -0.011 0.000 2.400 166 S HA -0.357 4.111 4.470 -0.002 0.000 0.234 166 S C 1.324 175.870 174.600 -0.090 0.000 1.049 166 S CA 1.865 60.045 58.200 -0.034 0.000 1.039 166 S CB -0.177 63.002 63.200 -0.036 0.000 0.856 166 S HN 0.680 nan 8.310 nan 0.000 0.465 167 Q N 0.193 119.863 119.800 -0.217 0.000 2.369 167 Q HA 0.078 4.417 4.340 -0.002 0.000 0.206 167 Q C 1.559 177.320 176.000 -0.399 0.000 0.963 167 Q CA 1.298 56.895 55.803 -0.343 0.000 0.894 167 Q CB -0.265 28.175 28.738 -0.497 0.000 0.965 167 Q HN 0.772 nan 8.270 nan 0.000 0.475 168 H N -1.042 117.992 119.070 -0.060 0.000 2.705 168 H HA 0.273 4.827 4.556 -0.002 0.000 0.269 168 H C 1.452 176.799 175.328 0.031 0.000 0.998 168 H CA 0.104 56.076 56.048 -0.125 0.000 1.193 168 H CB 0.213 29.754 29.762 -0.368 0.000 1.485 168 H HN 0.256 nan 8.280 nan 0.000 0.521 169 M N 0.793 120.479 119.600 0.143 0.000 2.108 169 M HA -0.173 4.306 4.480 -0.002 0.000 0.257 169 M C 2.384 178.763 176.300 0.131 0.000 1.071 169 M CA 2.438 57.827 55.300 0.147 0.000 1.093 169 M CB -0.602 32.041 32.600 0.072 0.000 1.345 169 M HN 0.247 nan 8.290 nan 0.000 0.403 170 T N -2.288 112.320 114.554 0.090 0.000 3.035 170 T HA -0.056 4.293 4.350 -0.002 0.000 0.268 170 T C 0.641 175.404 174.700 0.105 0.000 1.109 170 T CA 0.362 62.510 62.100 0.080 0.000 1.119 170 T CB -0.274 68.626 68.868 0.053 0.000 0.900 170 T HN 0.425 nan 8.240 nan 0.000 0.503 171 E N 1.122 121.405 120.200 0.139 0.000 2.338 171 E HA 0.339 4.687 4.350 -0.002 0.000 0.272 171 E C -0.802 175.928 176.600 0.217 0.000 1.029 171 E CA -0.574 55.916 56.400 0.149 0.000 0.872 171 E CB 1.076 30.831 29.700 0.092 0.000 1.015 171 E HN 0.121 nan 8.360 nan 0.000 0.417 172 V N 4.689 124.677 119.914 0.124 0.000 2.555 172 V HA 0.029 4.148 4.120 -0.002 0.000 0.286 172 V C 0.101 176.222 176.094 0.045 0.000 1.044 172 V CA -0.476 61.840 62.300 0.027 0.000 1.026 172 V CB 1.334 33.109 31.823 -0.080 0.000 0.981 172 V HN 0.467 nan 8.190 nan 0.000 0.480 173 V N 7.438 127.293 119.914 -0.099 0.000 2.455 173 V HA 0.375 4.494 4.120 -0.002 0.000 0.273 173 V C 0.467 176.496 176.094 -0.109 0.000 1.045 173 V CA -0.036 62.156 62.300 -0.180 0.000 0.976 173 V CB 0.196 31.768 31.823 -0.418 0.000 0.993 173 V HN 0.899 nan 8.190 nan 0.000 0.475 174 R N 3.708 124.214 120.500 0.009 0.000 2.922 174 R HA 0.680 5.019 4.340 -0.002 0.000 0.256 174 R C -0.718 175.647 176.300 0.108 0.000 1.138 174 R CA -1.185 54.966 56.100 0.085 0.000 0.995 174 R CB 1.954 32.317 30.300 0.106 0.000 1.226 174 R HN 0.527 nan 8.270 nan 0.000 0.481 175 R N 0.250 120.830 120.500 0.134 0.000 2.500 175 R HA 0.304 4.643 4.340 -0.002 0.000 0.277 175 R C 0.142 176.526 176.300 0.141 0.000 1.026 175 R CA -0.626 55.550 56.100 0.127 0.000 1.058 175 R CB 0.780 31.152 30.300 0.119 0.000 1.078 175 R HN 0.690 nan 8.270 nan 0.000 0.509 176 C N 1.062 120.467 119.300 0.175 0.000 2.657 176 C HA 0.253 4.712 4.460 -0.002 0.000 0.404 176 C C -1.226 173.853 174.990 0.149 0.000 1.291 176 C CA -1.555 57.563 59.018 0.167 0.000 2.218 176 C CB 0.711 28.577 27.740 0.209 0.000 2.687 176 C HN 0.629 nan 8.230 nan 0.000 0.634 177 P HA -0.184 nan 4.420 nan 0.000 0.216 177 P C 1.438 178.786 177.300 0.079 0.000 1.150 177 P CA 2.190 65.340 63.100 0.085 0.000 0.843 177 P CB -0.269 31.473 31.700 0.070 0.000 0.787 178 H N -1.283 117.785 119.070 -0.004 0.000 2.321 178 H HA -0.146 4.409 4.556 -0.002 0.000 0.300 178 H C 1.819 177.080 175.328 -0.112 0.000 1.087 178 H CA 1.996 57.995 56.048 -0.083 0.000 1.319 178 H CB -0.696 28.971 29.762 -0.158 0.000 1.379 178 H HN 0.255 nan 8.280 nan 0.000 0.501 179 H N -0.774 118.248 119.070 -0.080 0.000 2.448 179 H HA 0.023 4.578 4.556 -0.002 0.000 0.292 179 H C 2.286 177.560 175.328 -0.090 0.000 1.035 179 H CA 0.870 56.836 56.048 -0.137 0.000 1.349 179 H CB 0.276 30.028 29.762 -0.017 0.000 1.425 179 H HN 0.491 nan 8.280 nan 0.000 0.539 180 E N 1.371 121.616 120.200 0.075 0.000 2.051 180 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 180 E C 1.735 178.332 176.600 -0.006 0.000 0.991 180 E CA 0.927 57.353 56.400 0.042 0.000 0.799 180 E CB 0.137 29.872 29.700 0.057 0.000 0.748 180 E HN 0.440 nan 8.360 nan 0.000 0.449 181 R N 0.101 120.583 120.500 -0.029 0.000 2.276 181 R HA 0.021 4.360 4.340 -0.002 0.000 0.203 181 R C 1.260 177.514 176.300 -0.077 0.000 1.017 181 R CA 0.131 56.205 56.100 -0.043 0.000 1.010 181 R CB -0.560 29.721 30.300 -0.031 0.000 0.900 181 R HN 0.214 nan 8.270 nan 0.000 0.469 182 C N 1.531 120.756 119.300 -0.125 0.000 2.665 182 C HA 0.027 4.485 4.460 -0.002 0.000 0.416 182 C C 1.034 175.984 174.990 -0.067 0.000 1.305 182 C CA -0.115 58.819 59.018 -0.139 0.000 1.903 182 C CB 0.196 27.844 27.740 -0.153 0.000 2.704 182 C HN 0.312 nan 8.230 nan 0.000 0.629 183 S N 3.504 119.172 115.700 -0.053 0.000 3.965 183 S HA 0.168 4.636 4.470 -0.002 0.000 0.195 183 S C 0.315 174.900 174.600 -0.026 0.000 1.449 183 S CA -0.020 58.159 58.200 -0.035 0.000 0.965 183 S CB -0.316 62.868 63.200 -0.027 0.000 1.459 183 S HN 0.924 nan 8.310 nan 0.000 0.476 184 D N -0.950 119.434 120.400 -0.027 0.000 2.503 184 D HA 0.123 4.762 4.640 -0.002 0.000 0.218 184 D C 0.230 176.511 176.300 -0.033 0.000 1.183 184 D CA -0.316 53.672 54.000 -0.020 0.000 0.827 184 D CB -0.108 40.688 40.800 -0.008 0.000 1.034 184 D HN 0.135 nan 8.370 nan 0.000 0.510 185 S N 0.824 116.497 115.700 -0.045 0.000 2.593 185 S HA -0.124 4.344 4.470 -0.002 0.000 0.303 185 S C 0.834 175.398 174.600 -0.060 0.000 1.267 185 S CA 0.329 58.490 58.200 -0.065 0.000 1.047 185 S CB 0.651 63.811 63.200 -0.066 0.000 0.777 185 S HN 0.307 nan 8.310 nan 0.000 0.498 186 D N 1.448 121.798 120.400 -0.082 0.000 2.240 186 D HA 0.065 4.704 4.640 -0.002 0.000 0.206 186 D C 1.459 177.723 176.300 -0.059 0.000 0.963 186 D CA 1.173 55.136 54.000 -0.062 0.000 0.863 186 D CB 0.063 40.817 40.800 -0.076 0.000 0.973 186 D HN 0.895 nan 8.370 nan 0.000 0.501 187 G N 0.165 108.914 108.800 -0.085 0.000 2.195 187 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.224 187 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.224 187 G C 0.995 175.846 174.900 -0.083 0.000 0.990 187 G CA 0.505 45.563 45.100 -0.070 0.000 0.639 187 G HN 0.398 nan 8.290 nan 0.000 0.514 188 L N -0.445 120.707 121.223 -0.117 0.000 2.678 188 L HA 0.645 4.984 4.340 -0.002 0.000 0.211 188 L C 1.673 178.316 176.870 -0.378 0.000 1.043 188 L CA 0.533 55.300 54.840 -0.121 0.000 0.881 188 L CB -0.150 41.919 42.059 0.017 0.000 1.361 188 L HN 0.351 nan 8.230 nan 0.000 0.484 189 A N 1.069 123.516 122.820 -0.621 0.000 2.354 189 A HA 0.523 4.842 4.320 -0.002 0.000 0.269 189 A C -2.363 174.776 177.584 -0.741 0.000 1.109 189 A CA -0.988 50.299 52.037 -1.250 0.000 0.800 189 A CB -0.383 17.989 19.000 -1.046 0.000 1.045 189 A HN -0.065 nan 8.150 nan 0.000 0.489 190 P HA 0.197 nan 4.420 nan 0.000 0.271 190 P C -1.995 175.124 177.300 -0.303 0.000 1.216 190 P CA -1.059 61.728 63.100 -0.522 0.000 0.776 190 P CB 0.289 31.575 31.700 -0.690 0.000 0.881 191 P HA -0.182 nan 4.420 nan 0.000 0.219 191 P C 0.822 178.115 177.300 -0.011 0.000 1.146 191 P CA 1.504 64.556 63.100 -0.080 0.000 0.808 191 P CB 0.027 31.693 31.700 -0.056 0.000 0.779 192 Q N -2.406 117.406 119.800 0.019 0.000 2.424 192 Q HA 0.018 4.356 4.340 -0.002 0.000 0.204 192 Q C 0.500 176.600 176.000 0.167 0.000 0.933 192 Q CA 0.326 56.197 55.803 0.112 0.000 0.929 192 Q CB -0.676 28.163 28.738 0.167 0.000 1.037 192 Q HN 0.511 nan 8.270 nan 0.000 0.511 193 H N 0.287 119.286 119.070 -0.118 0.000 2.803 193 H HA -0.008 4.547 4.556 -0.002 0.000 0.330 193 H C 0.715 176.061 175.328 0.031 0.000 1.057 193 H CA -0.392 55.633 56.048 -0.039 0.000 1.458 193 H CB 1.298 31.006 29.762 -0.090 0.000 1.470 193 H HN 0.103 nan 8.280 nan 0.000 0.560 194 L N 4.856 126.155 121.223 0.126 0.000 2.095 194 L HA 0.100 4.439 4.340 -0.002 0.000 0.204 194 L C 0.502 177.370 176.870 -0.003 0.000 1.080 194 L CA 1.486 56.363 54.840 0.061 0.000 0.759 194 L CB 0.250 42.338 42.059 0.048 0.000 0.914 194 L HN 0.480 nan 8.230 nan 0.000 0.439 195 I N 1.149 121.707 120.570 -0.020 0.000 2.321 195 I HA 0.308 4.477 4.170 -0.002 0.000 0.291 195 I C -0.164 176.030 176.117 0.129 0.000 0.998 195 I CA -0.419 60.798 61.300 -0.138 0.000 1.227 195 I CB 1.031 38.861 38.000 -0.282 0.000 1.368 195 I HN 0.138 nan 8.210 nan 0.000 0.466 196 R N 4.450 125.023 120.500 0.122 0.000 2.892 196 R HA 0.807 5.145 4.340 -0.002 0.000 0.265 196 R C -1.303 175.123 176.300 0.210 0.000 1.025 196 R CA -1.014 55.255 56.100 0.282 0.000 0.982 196 R CB 2.676 33.093 30.300 0.195 0.000 1.185 196 R HN 0.281 nan 8.270 nan 0.000 0.484 197 V N 1.784 121.796 119.914 0.163 0.000 2.487 197 V HA 0.219 4.338 4.120 -0.002 0.000 0.298 197 V C -0.254 175.860 176.094 0.033 0.000 1.028 197 V CA -0.739 61.566 62.300 0.008 0.000 0.860 197 V CB 1.570 33.316 31.823 -0.129 0.000 0.991 197 V HN 0.817 nan 8.190 nan 0.000 0.427 198 E N 2.781 122.995 120.200 0.024 0.000 2.232 198 E HA 0.689 5.037 4.350 -0.002 0.000 0.265 198 E C 0.755 177.370 176.600 0.024 0.000 1.001 198 E CA -0.365 56.058 56.400 0.039 0.000 0.870 198 E CB 1.469 31.199 29.700 0.051 0.000 1.175 198 E HN 0.994 nan 8.360 nan 0.000 0.407 199 G N 1.537 110.349 108.800 0.021 0.000 2.221 199 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.265 199 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.265 199 G C -0.407 174.473 174.900 -0.034 0.000 1.041 199 G CA 0.403 45.507 45.100 0.007 0.000 0.807 199 G HN 0.597 nan 8.290 nan 0.000 0.502 200 N N -0.302 118.376 118.700 -0.036 0.000 2.629 200 N HA 0.211 4.950 4.740 -0.002 0.000 0.277 200 N C 0.999 176.489 175.510 -0.034 0.000 1.188 200 N CA -0.770 52.245 53.050 -0.057 0.000 0.835 200 N CB 0.662 39.090 38.487 -0.097 0.000 1.420 200 N HN -0.089 nan 8.380 nan 0.000 0.542 201 L N 2.444 123.650 121.223 -0.029 0.000 2.633 201 L HA 0.061 4.399 4.340 -0.002 0.000 0.235 201 L C 1.464 178.323 176.870 -0.018 0.000 1.163 201 L CA 0.948 55.778 54.840 -0.016 0.000 0.859 201 L CB -0.325 41.723 42.059 -0.017 0.000 0.973 201 L HN 0.407 nan 8.230 nan 0.000 0.451 202 R N -1.234 119.244 120.500 -0.037 0.000 2.359 202 R HA 0.117 4.456 4.340 -0.002 0.000 0.231 202 R C 0.579 176.849 176.300 -0.050 0.000 0.913 202 R CA -0.250 55.826 56.100 -0.041 0.000 1.075 202 R CB 0.471 30.738 30.300 -0.055 0.000 1.087 202 R HN 0.012 nan 8.270 nan 0.000 0.515 203 V N 1.999 121.884 119.914 -0.049 0.000 2.788 203 V HA -0.054 4.065 4.120 -0.002 0.000 0.307 203 V C -0.014 176.031 176.094 -0.081 0.000 1.069 203 V CA 0.529 62.770 62.300 -0.098 0.000 1.173 203 V CB 0.998 32.778 31.823 -0.071 0.000 0.925 203 V HN 0.271 nan 8.190 nan 0.000 0.492 204 E N 4.948 125.033 120.200 -0.191 0.000 2.248 204 E HA 0.456 4.804 4.350 -0.002 0.000 0.267 204 E C -1.971 174.475 176.600 -0.257 0.000 0.877 204 E CA -0.699 55.638 56.400 -0.106 0.000 0.759 204 E CB 1.682 31.347 29.700 -0.058 0.000 1.182 204 E HN 0.711 nan 8.360 nan 0.000 0.418 205 Y N 2.401 122.694 120.300 -0.012 0.000 2.468 205 Y HA 0.524 5.072 4.550 -0.002 0.000 0.342 205 Y C -0.469 175.456 175.900 0.042 0.000 1.021 205 Y CA -0.915 57.188 58.100 0.005 0.000 1.079 205 Y CB 1.750 40.118 38.460 -0.154 0.000 1.226 205 Y HN 0.442 nan 8.280 nan 0.000 0.460 206 L N 2.691 124.082 121.223 0.281 0.000 2.408 206 L HA 0.615 4.954 4.340 -0.002 0.000 0.268 206 L C -1.658 175.393 176.870 0.302 0.000 0.986 206 L CA -0.556 54.413 54.840 0.216 0.000 0.820 206 L CB 1.906 44.042 42.059 0.129 0.000 1.303 206 L HN 0.518 nan 8.230 nan 0.000 0.411 207 D N 2.668 123.210 120.400 0.237 0.000 2.453 207 D HA 0.228 4.867 4.640 -0.002 0.000 0.238 207 D C -1.143 175.263 176.300 0.176 0.000 1.088 207 D CA -0.002 54.167 54.000 0.282 0.000 0.854 207 D CB 1.321 42.273 40.800 0.253 0.000 1.076 207 D HN 0.573 nan 8.370 nan 0.000 0.533 208 D N 0.723 121.206 120.400 0.138 0.000 2.434 208 D HA 0.008 4.646 4.640 -0.002 0.000 0.252 208 D C 1.458 177.736 176.300 -0.035 0.000 1.185 208 D CA -0.054 53.965 54.000 0.031 0.000 0.886 208 D CB 0.737 41.526 40.800 -0.017 0.000 1.148 208 D HN 0.253 nan 8.370 nan 0.000 0.483 209 R N 2.693 123.169 120.500 -0.040 0.000 2.152 209 R HA -0.096 4.243 4.340 -0.002 0.000 0.232 209 R C 0.918 177.068 176.300 -0.250 0.000 1.117 209 R CA 1.151 57.211 56.100 -0.066 0.000 0.981 209 R CB -0.251 30.037 30.300 -0.021 0.000 0.870 209 R HN 0.289 nan 8.270 nan 0.000 0.451 210 N N -0.483 118.032 118.700 -0.308 0.000 2.482 210 N HA -0.024 4.715 4.740 -0.002 0.000 0.179 210 N C 1.159 176.253 175.510 -0.692 0.000 1.039 210 N CA 1.671 54.466 53.050 -0.424 0.000 0.884 210 N CB 0.393 38.754 38.487 -0.210 0.000 1.113 210 N HN 0.527 nan 8.380 nan 0.000 0.440 211 T N -2.873 111.371 114.554 -0.517 0.000 3.022 211 T HA 0.181 4.530 4.350 -0.002 0.000 0.250 211 T C 0.350 174.888 174.700 -0.270 0.000 1.060 211 T CA -0.112 61.763 62.100 -0.375 0.000 1.013 211 T CB -0.067 68.726 68.868 -0.125 0.000 0.982 211 T HN 0.054 nan 8.240 nan 0.000 0.508 212 F N -0.537 119.430 119.950 0.029 0.000 2.794 212 F HA -0.136 4.390 4.527 -0.002 0.000 0.335 212 F C 0.565 176.359 175.800 -0.011 0.000 0.653 212 F CA -0.382 57.638 58.000 0.034 0.000 1.266 212 F CB -2.264 36.744 39.000 0.013 0.000 1.666 212 F HN 0.197 nan 8.300 nan 0.000 0.314 213 R N 0.797 121.345 120.500 0.081 0.000 2.491 213 R HA 0.401 4.739 4.340 -0.002 0.000 0.283 213 R C 0.060 176.410 176.300 0.084 0.000 1.072 213 R CA 0.087 56.186 56.100 -0.002 0.000 1.048 213 R CB 0.362 30.659 30.300 -0.006 0.000 0.983 213 R HN 0.331 nan 8.270 nan 0.000 0.450 214 H N 0.619 119.633 119.070 -0.094 0.000 2.487 214 H HA 0.466 5.021 4.556 -0.002 0.000 0.333 214 H C -0.259 174.988 175.328 -0.135 0.000 1.114 214 H CA -0.576 55.318 56.048 -0.257 0.000 1.310 214 H CB 1.508 30.802 29.762 -0.779 0.000 1.462 214 H HN 0.705 nan 8.280 nan 0.000 0.516 215 S N 1.595 117.382 115.700 0.145 0.000 2.565 215 S HA 0.446 4.915 4.470 -0.002 0.000 0.269 215 S C -1.471 173.218 174.600 0.148 0.000 1.153 215 S CA -0.939 57.328 58.200 0.111 0.000 0.835 215 S CB 1.830 65.069 63.200 0.064 0.000 1.122 215 S HN 0.434 nan 8.310 nan 0.000 0.462 216 V N 1.481 121.403 119.914 0.014 0.000 2.588 216 V HA 0.905 5.023 4.120 -0.002 0.000 0.304 216 V C -0.975 175.037 176.094 -0.137 0.000 1.042 216 V CA -0.385 61.770 62.300 -0.243 0.000 0.877 216 V CB 1.434 33.033 31.823 -0.374 0.000 0.996 216 V HN 1.285 nan 8.190 nan 0.000 0.425 217 V N 7.279 127.080 119.914 -0.189 0.000 2.962 217 V HA 0.928 5.047 4.120 -0.002 0.000 0.313 217 V C -0.981 175.040 176.094 -0.121 0.000 1.099 217 V CA 0.182 62.427 62.300 -0.093 0.000 0.971 217 V CB 2.379 34.169 31.823 -0.054 0.000 1.028 217 V HN 1.352 nan 8.190 nan 0.000 0.430 218 V N 2.681 122.545 119.914 -0.083 0.000 3.078 218 V HA 0.784 4.902 4.120 -0.002 0.000 0.311 218 V C -2.959 173.092 176.094 -0.071 0.000 1.138 218 V CA -2.629 59.612 62.300 -0.097 0.000 1.007 218 V CB 1.743 33.486 31.823 -0.132 0.000 1.045 218 V HN 0.751 nan 8.190 nan 0.000 0.432 219 P HA 0.211 nan 4.420 nan 0.000 0.271 219 P C -1.302 175.956 177.300 -0.070 0.000 1.216 219 P CA 0.157 63.222 63.100 -0.058 0.000 0.776 219 P CB 0.067 31.725 31.700 -0.070 0.000 0.881 220 Y N 2.844 123.067 120.300 -0.129 0.000 2.377 220 Y HA 0.229 4.778 4.550 -0.002 0.000 0.330 220 Y C 0.075 175.891 175.900 -0.140 0.000 1.108 220 Y CA 0.353 58.365 58.100 -0.148 0.000 1.308 220 Y CB 0.548 38.900 38.460 -0.180 0.000 1.216 220 Y HN 0.304 nan 8.280 nan 0.000 0.518 221 E N 7.759 127.333 120.200 -1.043 0.000 2.266 221 E HA 0.345 4.694 4.350 -0.002 0.000 0.268 221 E C -2.653 173.350 176.600 -0.995 0.000 0.879 221 E CA -2.234 53.712 56.400 -0.756 0.000 0.762 221 E CB 1.844 31.291 29.700 -0.421 0.000 1.199 221 E HN 0.529 nan 8.360 nan 0.000 0.422 222 P HA 0.126 nan 4.420 nan 0.000 0.271 222 P C -2.458 174.677 177.300 -0.275 0.000 1.233 222 P CA -0.929 62.000 63.100 -0.285 0.000 0.789 222 P CB -0.236 31.407 31.700 -0.096 0.000 0.951 223 P HA 0.047 nan 4.420 nan 0.000 0.267 223 P C -0.585 176.613 177.300 -0.170 0.000 1.200 223 P CA 0.324 63.297 63.100 -0.212 0.000 0.772 223 P CB 0.262 31.839 31.700 -0.206 0.000 0.855 224 E N 0.561 120.660 120.200 -0.168 0.000 2.374 224 E HA 0.226 4.575 4.350 -0.002 0.000 0.260 224 E C -0.260 176.281 176.600 -0.099 0.000 1.101 224 E CA -0.730 55.593 56.400 -0.128 0.000 0.907 224 E CB -0.170 29.455 29.700 -0.124 0.000 1.014 224 E HN 0.238 nan 8.360 nan 0.000 0.427 225 V N -0.292 119.577 119.914 -0.075 0.000 2.540 225 V HA 0.416 4.535 4.120 -0.002 0.000 0.297 225 V C 1.230 177.294 176.094 -0.050 0.000 1.024 225 V CA 0.530 62.797 62.300 -0.055 0.000 1.105 225 V CB -0.212 31.586 31.823 -0.042 0.000 0.938 225 V HN 0.917 nan 8.190 nan 0.000 0.482 226 G N 2.225 111.000 108.800 -0.042 0.000 2.179 226 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.220 226 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.220 226 G C 0.213 175.089 174.900 -0.040 0.000 0.990 226 G CA 0.259 45.341 45.100 -0.031 0.000 0.646 226 G HN 1.598 nan 8.290 nan 0.000 0.517 227 S N -0.729 114.928 115.700 -0.073 0.000 2.569 227 S HA 0.631 5.099 4.470 -0.002 0.000 0.280 227 S C -0.656 173.847 174.600 -0.162 0.000 1.111 227 S CA -0.118 58.014 58.200 -0.113 0.000 0.887 227 S CB 1.659 64.770 63.200 -0.148 0.000 1.095 227 S HN 0.061 nan 8.310 nan 0.000 0.476 228 D N 1.411 121.664 120.400 -0.246 0.000 2.462 228 D HA 0.246 4.885 4.640 -0.002 0.000 0.221 228 D C 0.232 176.124 176.300 -0.680 0.000 1.173 228 D CA 0.187 54.002 54.000 -0.308 0.000 0.831 228 D CB 0.062 40.785 40.800 -0.127 0.000 1.001 228 D HN 0.599 nan 8.370 nan 0.000 0.499 229 C N -1.567 117.286 119.300 -0.746 0.000 3.236 229 C HA 0.761 5.219 4.460 -0.002 0.000 0.312 229 C C -0.103 174.589 174.990 -0.498 0.000 1.374 229 C CA -0.640 57.822 59.018 -0.927 0.000 1.455 229 C CB 1.524 28.271 27.740 -1.654 0.000 1.834 229 C HN -0.031 nan 8.230 nan 0.000 0.460 230 T N 2.057 116.373 114.554 -0.396 0.000 2.794 230 T HA 0.648 4.997 4.350 -0.002 0.000 0.280 230 T C -0.199 174.343 174.700 -0.263 0.000 0.987 230 T CA 0.080 61.997 62.100 -0.306 0.000 0.993 230 T CB 1.319 70.006 68.868 -0.301 0.000 0.939 230 T HN 0.875 nan 8.240 nan 0.000 0.449 231 T N 3.987 118.377 114.554 -0.275 0.000 2.797 231 T HA 0.603 4.952 4.350 -0.002 0.000 0.279 231 T C -0.083 174.401 174.700 -0.360 0.000 0.991 231 T CA -0.554 61.389 62.100 -0.263 0.000 0.979 231 T CB 0.674 69.401 68.868 -0.236 0.000 0.943 231 T HN 0.411 nan 8.240 nan 0.000 0.444 232 I N 2.834 123.216 120.570 -0.313 0.000 2.441 232 I HA 0.312 4.481 4.170 -0.002 0.000 0.295 232 I C -0.351 175.536 176.117 -0.383 0.000 0.994 232 I CA -1.043 59.986 61.300 -0.452 0.000 1.144 232 I CB 1.427 39.090 38.000 -0.562 0.000 1.314 232 I HN 0.529 nan 8.210 nan 0.000 0.445 233 H N 5.914 124.788 119.070 -0.327 0.000 2.741 233 H HA 0.335 4.890 4.556 -0.002 0.000 0.282 233 H C -0.900 174.309 175.328 -0.197 0.000 1.122 233 H CA -0.417 55.526 56.048 -0.176 0.000 1.293 233 H CB 0.128 29.836 29.762 -0.091 0.000 1.415 233 H HN 0.303 nan 8.280 nan 0.000 0.472 234 Y N 1.398 121.803 120.300 0.175 0.000 2.354 234 Y HA 0.243 4.792 4.550 -0.002 0.000 0.322 234 Y C 0.874 176.816 175.900 0.070 0.000 1.253 234 Y CA -0.302 57.844 58.100 0.077 0.000 1.272 234 Y CB 1.143 39.648 38.460 0.075 0.000 1.255 234 Y HN 0.475 nan 8.280 nan 0.000 0.500 235 N N 0.691 119.478 118.700 0.146 0.000 2.295 235 N HA 0.294 5.032 4.740 -0.002 0.000 0.293 235 N C -2.079 173.398 175.510 -0.056 0.000 1.040 235 N CA -0.770 52.340 53.050 0.100 0.000 0.840 235 N CB 1.507 40.035 38.487 0.069 0.000 1.468 235 N HN 0.422 nan 8.380 nan 0.000 0.478 236 Y N 2.096 122.430 120.300 0.057 0.000 2.369 236 Y HA 0.251 4.800 4.550 -0.002 0.000 0.337 236 Y C 0.868 176.716 175.900 -0.086 0.000 0.961 236 Y CA -0.808 57.293 58.100 0.002 0.000 1.186 236 Y CB 1.114 39.572 38.460 -0.004 0.000 1.139 236 Y HN 0.473 nan 8.280 nan 0.000 0.494 237 M N 1.439 121.038 119.600 -0.003 0.000 2.628 237 M HA 0.103 4.582 4.480 -0.002 0.000 0.232 237 M C -0.330 175.784 176.300 -0.310 0.000 1.128 237 M CA 0.271 55.495 55.300 -0.126 0.000 1.040 237 M CB -1.021 31.540 32.600 -0.065 0.000 1.608 237 M HN 0.498 nan 8.290 nan 0.000 0.507 238 C N -0.746 118.405 119.300 -0.250 0.000 2.985 238 C HA 0.506 4.964 4.460 -0.002 0.000 0.314 238 C C -0.399 174.488 174.990 -0.172 0.000 1.215 238 C CA -1.172 57.665 59.018 -0.303 0.000 1.414 238 C CB 1.403 29.116 27.740 -0.044 0.000 1.842 238 C HN 0.416 nan 8.230 nan 0.000 0.477 239 Y N 1.571 121.854 120.300 -0.027 0.000 2.336 239 Y HA 0.117 4.666 4.550 -0.002 0.000 0.331 239 Y C 1.765 177.687 175.900 0.038 0.000 1.211 239 Y CA 0.203 58.320 58.100 0.028 0.000 1.346 239 Y CB 1.010 39.516 38.460 0.077 0.000 1.271 239 Y HN 0.775 nan 8.280 nan 0.000 0.538 240 S N 0.340 116.160 115.700 0.201 0.000 2.419 240 S HA -0.199 4.270 4.470 -0.002 0.000 0.235 240 S C 1.961 176.630 174.600 0.114 0.000 1.019 240 S CA 1.544 59.808 58.200 0.107 0.000 0.982 240 S CB -0.335 62.894 63.200 0.048 0.000 0.789 240 S HN 0.811 nan 8.310 nan 0.000 0.490 241 S N -0.032 115.747 115.700 0.131 0.000 2.527 241 S HA 0.040 4.508 4.470 -0.002 0.000 0.222 241 S C 0.792 175.460 174.600 0.114 0.000 0.985 241 S CA -0.221 58.031 58.200 0.086 0.000 0.921 241 S CB -0.900 62.315 63.200 0.025 0.000 0.772 241 S HN 0.408 nan 8.310 nan 0.000 0.529 242 C N 3.229 122.645 119.300 0.193 0.000 2.255 242 C HA 0.072 4.531 4.460 -0.002 0.000 0.401 242 C C 0.798 175.865 174.990 0.128 0.000 1.529 242 C CA -0.049 59.092 59.018 0.204 0.000 1.418 242 C CB -2.036 25.867 27.740 0.272 0.000 2.522 242 C HN 0.697 nan 8.230 nan 0.000 0.616 243 M N 3.993 123.648 119.600 0.091 0.000 2.246 243 M HA 0.386 4.865 4.480 -0.002 0.000 0.350 243 M C 1.207 177.546 176.300 0.064 0.000 1.406 243 M CA 1.758 57.090 55.300 0.053 0.000 1.089 243 M CB 0.146 32.762 32.600 0.027 0.000 1.782 243 M HN 0.972 nan 8.290 nan 0.000 0.457 244 G N 2.524 111.354 108.800 0.051 0.000 2.176 244 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.232 244 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.232 244 G C 0.032 174.979 174.900 0.078 0.000 0.986 244 G CA -0.042 45.091 45.100 0.056 0.000 0.643 244 G HN 1.104 nan 8.290 nan 0.000 0.522 245 G N -0.898 107.959 108.800 0.095 0.000 3.359 245 G HA2 0.546 4.505 3.960 -0.002 0.000 0.187 245 G HA3 0.546 4.505 3.960 -0.002 0.000 0.187 245 G C 1.256 176.241 174.900 0.143 0.000 1.294 245 G CA 0.376 45.551 45.100 0.125 0.000 0.769 245 G HN 0.221 nan 8.290 nan 0.000 0.733 246 M N 0.308 120.013 119.600 0.175 0.000 2.374 246 M HA 0.043 4.522 4.480 -0.002 0.000 0.264 246 M C 1.097 177.466 176.300 0.115 0.000 1.067 246 M CA 1.003 56.451 55.300 0.247 0.000 1.103 246 M CB -0.313 32.399 32.600 0.186 0.000 1.402 246 M HN 0.496 nan 8.290 nan 0.000 0.444 247 N N 1.647 120.393 118.700 0.077 0.000 2.699 247 N HA -0.239 4.500 4.740 -0.002 0.000 0.256 247 N C -0.235 175.281 175.510 0.010 0.000 0.993 247 N CA 1.139 54.206 53.050 0.029 0.000 0.759 247 N CB -0.509 37.968 38.487 -0.016 0.000 0.906 247 N HN 0.520 nan 8.380 nan 0.000 0.541 248 R N -3.199 117.325 120.500 0.039 0.000 3.785 248 R HA -0.251 4.088 4.340 -0.002 0.000 0.476 248 R C -0.380 175.937 176.300 0.030 0.000 0.905 248 R CA 1.554 57.672 56.100 0.029 0.000 1.412 248 R CB -1.175 29.133 30.300 0.013 0.000 2.077 248 R HN 0.502 nan 8.270 nan 0.000 0.504 249 R N 1.949 122.468 120.500 0.032 0.000 2.401 249 R HA 0.174 4.513 4.340 -0.002 0.000 0.299 249 R C -2.286 174.099 176.300 0.141 0.000 1.064 249 R CA -1.489 54.645 56.100 0.057 0.000 1.000 249 R CB 0.275 30.525 30.300 -0.083 0.000 0.973 249 R HN -0.089 nan 8.270 nan 0.000 0.438 250 P HA 0.008 nan 4.420 nan 0.000 0.268 250 P C -0.456 176.875 177.300 0.052 0.000 1.205 250 P CA 0.164 63.289 63.100 0.041 0.000 0.771 250 P CB 0.513 32.227 31.700 0.023 0.000 0.858 251 I N -0.859 119.669 120.570 -0.070 0.000 3.002 251 I HA 0.631 4.799 4.170 -0.002 0.000 0.310 251 I C -1.348 174.664 176.117 -0.175 0.000 1.087 251 I CA -1.369 59.840 61.300 -0.152 0.000 1.017 251 I CB 2.018 39.858 38.000 -0.266 0.000 1.226 251 I HN 0.047 nan 8.210 nan 0.000 0.443 252 L N 1.987 123.094 121.223 -0.193 0.000 2.362 252 L HA 0.545 4.884 4.340 -0.002 0.000 0.271 252 L C -0.554 176.132 176.870 -0.306 0.000 1.002 252 L CA -0.553 54.144 54.840 -0.238 0.000 0.818 252 L CB 2.373 44.342 42.059 -0.150 0.000 1.298 252 L HN 0.670 nan 8.230 nan 0.000 0.420 253 T N 3.701 117.938 114.554 -0.529 0.000 2.767 253 T HA 0.563 4.912 4.350 -0.002 0.000 0.284 253 T C -0.123 174.345 174.700 -0.386 0.000 0.973 253 T CA -0.219 61.575 62.100 -0.509 0.000 0.996 253 T CB 0.806 69.210 68.868 -0.773 0.000 0.927 253 T HN 0.247 nan 8.240 nan 0.000 0.456 254 I N 4.520 124.989 120.570 -0.168 0.000 2.321 254 I HA 0.363 4.531 4.170 -0.002 0.000 0.291 254 I C -0.357 175.788 176.117 0.047 0.000 0.998 254 I CA -0.842 60.437 61.300 -0.036 0.000 1.227 254 I CB 1.105 39.097 38.000 -0.015 0.000 1.368 254 I HN 0.340 nan 8.210 nan 0.000 0.466 255 I N 5.702 126.374 120.570 0.170 0.000 2.330 255 I HA 0.295 4.464 4.170 -0.002 0.000 0.289 255 I C 0.211 176.519 176.117 0.319 0.000 1.001 255 I CA -0.117 61.343 61.300 0.266 0.000 1.193 255 I CB 1.062 39.313 38.000 0.419 0.000 1.345 255 I HN 0.484 nan 8.210 nan 0.000 0.461 256 T N 6.969 121.636 114.554 0.188 0.000 2.855 256 T HA 0.523 4.871 4.350 -0.002 0.000 0.281 256 T C -0.421 174.259 174.700 -0.034 0.000 1.007 256 T CA -0.467 61.709 62.100 0.127 0.000 1.009 256 T CB 2.018 70.938 68.868 0.088 0.000 0.983 256 T HN 0.280 nan 8.240 nan 0.000 0.455 257 L N 4.259 125.379 121.223 -0.173 0.000 2.282 257 L HA 0.596 4.935 4.340 -0.002 0.000 0.288 257 L C -0.240 176.537 176.870 -0.156 0.000 1.033 257 L CA -0.186 54.454 54.840 -0.335 0.000 0.807 257 L CB 0.641 42.280 42.059 -0.700 0.000 1.209 257 L HN 0.789 nan 8.230 nan 0.000 0.423 258 E N 1.911 122.032 120.200 -0.132 0.000 2.383 258 E HA 0.488 4.837 4.350 -0.002 0.000 0.275 258 E C -1.559 174.989 176.600 -0.088 0.000 0.918 258 E CA -0.977 55.377 56.400 -0.076 0.000 0.764 258 E CB 1.579 31.255 29.700 -0.039 0.000 1.252 258 E HN 0.554 nan 8.360 nan 0.000 0.449 259 D N 0.811 121.174 120.400 -0.060 0.000 2.447 259 D HA 0.024 4.663 4.640 -0.002 0.000 0.265 259 D C 1.119 177.393 176.300 -0.044 0.000 1.250 259 D CA -0.037 53.926 54.000 -0.061 0.000 1.046 259 D CB 0.488 41.268 40.800 -0.034 0.000 1.095 259 D HN 0.427 nan 8.370 nan 0.000 0.555 260 S N -1.153 114.525 115.700 -0.037 0.000 2.419 260 S HA -0.140 4.329 4.470 -0.002 0.000 0.233 260 S C 1.602 176.190 174.600 -0.020 0.000 1.016 260 S CA 0.889 59.073 58.200 -0.027 0.000 0.974 260 S CB -0.622 62.563 63.200 -0.024 0.000 0.786 260 S HN 0.384 nan 8.310 nan 0.000 0.492 261 S N 0.444 116.134 115.700 -0.017 0.000 2.558 261 S HA 0.463 4.932 4.470 -0.002 0.000 0.217 261 S C 1.413 176.006 174.600 -0.011 0.000 0.975 261 S CA 0.349 58.542 58.200 -0.012 0.000 0.912 261 S CB 0.169 63.363 63.200 -0.010 0.000 0.776 261 S HN 1.062 nan 8.310 nan 0.000 0.526 262 G N 1.856 110.647 108.800 -0.014 0.000 2.159 262 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.227 262 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.227 262 G C -0.336 174.559 174.900 -0.009 0.000 0.986 262 G CA -0.551 44.543 45.100 -0.011 0.000 0.651 262 G HN 0.520 nan 8.290 nan 0.000 0.523 263 N N 0.058 118.752 118.700 -0.011 0.000 2.520 263 N HA 0.477 5.216 4.740 -0.002 0.000 0.273 263 N C 0.168 175.674 175.510 -0.007 0.000 1.155 263 N CA -0.547 52.499 53.050 -0.008 0.000 0.967 263 N CB 1.276 39.758 38.487 -0.007 0.000 1.092 263 N HN 0.254 nan 8.380 nan 0.000 0.457 264 L N 3.389 124.612 121.223 -0.001 0.000 2.477 264 L HA 0.042 4.381 4.340 -0.002 0.000 0.272 264 L C 0.268 177.143 176.870 0.008 0.000 1.157 264 L CA 0.642 55.489 54.840 0.010 0.000 0.889 264 L CB 0.110 42.185 42.059 0.027 0.000 1.158 264 L HN 0.678 nan 8.230 nan 0.000 0.473 265 L N 4.557 125.790 121.223 0.016 0.000 2.425 265 L HA 0.487 4.826 4.340 -0.002 0.000 0.215 265 L C 0.981 177.909 176.870 0.097 0.000 1.065 265 L CA 0.337 55.209 54.840 0.053 0.000 0.842 265 L CB -0.182 41.910 42.059 0.056 0.000 1.033 265 L HN 0.778 nan 8.230 nan 0.000 0.474 266 G N -0.071 108.797 108.800 0.114 0.000 2.547 266 G HA2 0.537 4.496 3.960 -0.002 0.000 0.291 266 G HA3 0.537 4.496 3.960 -0.002 0.000 0.291 266 G C -1.942 173.217 174.900 0.432 0.000 1.471 266 G CA -0.537 44.759 45.100 0.326 0.000 0.798 266 G HN -0.086 nan 8.290 nan 0.000 0.504 267 R N 0.439 121.272 120.500 0.555 0.000 2.626 267 R HA 0.575 4.914 4.340 -0.002 0.000 0.274 267 R C -1.624 174.840 176.300 0.274 0.000 1.031 267 R CA -0.763 55.599 56.100 0.437 0.000 0.898 267 R CB 1.792 32.266 30.300 0.289 0.000 1.222 267 R HN 0.608 nan 8.270 nan 0.000 0.455 268 N N 0.162 118.994 118.700 0.220 0.000 2.825 268 N HA 0.427 5.166 4.740 -0.002 0.000 0.253 268 N C -1.817 173.784 175.510 0.152 0.000 1.426 268 N CA -0.449 52.641 53.050 0.066 0.000 0.851 268 N CB 2.432 40.813 38.487 -0.176 0.000 1.470 268 N HN 0.732 nan 8.380 nan 0.000 0.517 269 S N -0.471 115.335 115.700 0.177 0.000 2.587 269 S HA 0.829 5.298 4.470 -0.002 0.000 0.269 269 S C -1.605 173.194 174.600 0.331 0.000 1.154 269 S CA -0.876 57.434 58.200 0.183 0.000 0.824 269 S CB 1.596 64.815 63.200 0.031 0.000 1.118 269 S HN 0.496 nan 8.310 nan 0.000 0.462 270 F N -1.331 118.675 119.950 0.093 0.000 2.678 270 F HA 0.765 5.291 4.527 -0.002 0.000 0.308 270 F C -0.752 175.056 175.800 0.015 0.000 1.118 270 F CA -0.982 57.072 58.000 0.089 0.000 0.959 270 F CB 0.988 40.089 39.000 0.168 0.000 1.305 270 F HN 0.822 nan 8.300 nan 0.000 0.443 271 E N 1.232 121.458 120.200 0.044 0.000 2.349 271 E HA 0.571 4.919 4.350 -0.002 0.000 0.265 271 E C -1.581 174.949 176.600 -0.117 0.000 1.064 271 E CA -0.794 55.544 56.400 -0.104 0.000 0.886 271 E CB 1.858 31.505 29.700 -0.089 0.000 1.036 271 E HN 0.751 nan 8.360 nan 0.000 0.413 272 V N 4.242 124.011 119.914 -0.242 0.000 2.841 272 V HA 0.537 4.656 4.120 -0.002 0.000 0.310 272 V C -1.515 174.359 176.094 -0.367 0.000 1.090 272 V CA -0.734 61.381 62.300 -0.309 0.000 0.930 272 V CB 1.902 33.492 31.823 -0.388 0.000 1.014 272 V HN 0.772 nan 8.190 nan 0.000 0.425 273 R N 4.943 125.175 120.500 -0.446 0.000 2.451 273 R HA 0.713 5.052 4.340 -0.002 0.000 0.307 273 R C -1.890 174.301 176.300 -0.182 0.000 0.965 273 R CA -0.489 55.418 56.100 -0.321 0.000 0.865 273 R CB 1.977 32.022 30.300 -0.424 0.000 1.174 273 R HN 0.652 nan 8.270 nan 0.000 0.455 274 V N 5.395 125.257 119.914 -0.086 0.000 2.364 274 V HA 0.365 4.483 4.120 -0.002 0.000 0.272 274 V C 0.329 176.561 176.094 0.230 0.000 1.036 274 V CA -0.492 61.828 62.300 0.033 0.000 0.880 274 V CB 0.268 32.099 31.823 0.012 0.000 0.991 274 V HN 0.967 nan 8.190 nan 0.000 0.460 275 C N 2.536 121.998 119.300 0.271 0.000 3.323 275 C HA 0.894 5.353 4.460 -0.002 0.000 0.324 275 C C 1.402 176.545 174.990 0.255 0.000 1.428 275 C CA -0.154 59.009 59.018 0.242 0.000 1.368 275 C CB 1.365 29.189 27.740 0.140 0.000 1.731 275 C HN 0.839 nan 8.230 nan 0.000 0.455 276 A N -0.773 122.086 122.820 0.065 0.000 1.968 276 A HA 0.184 4.503 4.320 -0.002 0.000 0.217 276 A C 0.931 178.569 177.584 0.090 0.000 1.169 276 A CA 1.463 53.551 52.037 0.085 0.000 0.638 276 A CB -0.627 18.341 19.000 -0.053 0.000 0.812 276 A HN 1.078 nan 8.150 nan 0.000 0.446 277 C N -0.404 118.936 119.300 0.067 0.000 2.816 277 C HA 0.413 4.872 4.460 -0.002 0.000 0.255 277 C C -1.744 173.284 174.990 0.063 0.000 1.141 277 C CA -0.921 58.129 59.018 0.053 0.000 1.554 277 C CB 0.423 28.175 27.740 0.020 0.000 1.778 277 C HN 0.345 nan 8.230 nan 0.000 0.429 278 P HA -0.108 nan 4.420 nan 0.000 0.215 278 P C 1.788 179.065 177.300 -0.037 0.000 1.153 278 P CA 1.852 65.026 63.100 0.124 0.000 0.853 278 P CB 0.216 32.014 31.700 0.163 0.000 0.788 279 G N -0.061 108.718 108.800 -0.034 0.000 2.459 279 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 279 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 279 G C 1.747 176.564 174.900 -0.138 0.000 1.183 279 G CA 0.841 45.889 45.100 -0.087 0.000 0.776 279 G HN 0.219 nan 8.290 nan 0.000 0.552 280 R N 0.221 120.667 120.500 -0.090 0.000 2.092 280 R HA -0.064 4.274 4.340 -0.002 0.000 0.231 280 R C 1.947 178.168 176.300 -0.132 0.000 1.119 280 R CA 1.646 57.691 56.100 -0.090 0.000 0.970 280 R CB -0.213 30.059 30.300 -0.046 0.000 0.864 280 R HN 0.212 nan 8.270 nan 0.000 0.440 281 D N -0.102 120.212 120.400 -0.142 0.000 2.117 281 D HA -0.153 4.485 4.640 -0.002 0.000 0.198 281 D C 1.863 177.856 176.300 -0.511 0.000 0.982 281 D CA 0.995 54.907 54.000 -0.146 0.000 0.828 281 D CB -0.207 40.655 40.800 0.103 0.000 0.967 281 D HN 0.245 nan 8.370 nan 0.000 0.464 282 R N 0.795 120.671 120.500 -1.041 0.000 2.092 282 R HA -0.035 4.303 4.340 -0.002 0.000 0.231 282 R C 2.076 178.047 176.300 -0.548 0.000 1.119 282 R CA 0.882 56.149 56.100 -1.388 0.000 0.970 282 R CB 0.123 29.713 30.300 -1.183 0.000 0.864 282 R HN 0.079 nan 8.270 nan 0.000 0.440 283 R N -0.452 119.840 120.500 -0.346 0.000 2.073 283 R HA -0.067 4.271 4.340 -0.002 0.000 0.234 283 R C 2.265 178.478 176.300 -0.145 0.000 1.134 283 R CA 2.095 58.078 56.100 -0.194 0.000 0.952 283 R CB -0.448 29.770 30.300 -0.136 0.000 0.850 283 R HN 0.272 nan 8.270 nan 0.000 0.433 284 T N 1.150 115.625 114.554 -0.133 0.000 2.652 284 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 284 T C 1.528 176.197 174.700 -0.051 0.000 1.039 284 T CA 1.407 63.463 62.100 -0.073 0.000 1.153 284 T CB -0.168 68.671 68.868 -0.049 0.000 0.863 284 T HN 0.386 nan 8.240 nan 0.000 0.428 285 E N 0.666 120.838 120.200 -0.048 0.000 2.268 285 E HA -0.108 4.241 4.350 -0.002 0.000 0.195 285 E C 2.025 178.623 176.600 -0.004 0.000 0.995 285 E CA 0.681 57.093 56.400 0.021 0.000 0.836 285 E CB -0.064 29.729 29.700 0.155 0.000 0.763 285 E HN 0.569 nan 8.360 nan 0.000 0.491 286 E N 0.840 121.006 120.200 -0.057 0.000 2.385 286 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 286 E C 1.296 177.870 176.600 -0.043 0.000 1.013 286 E CA 0.151 56.518 56.400 -0.054 0.000 0.866 286 E CB 0.253 29.899 29.700 -0.091 0.000 0.832 286 E HN 0.290 nan 8.360 nan 0.000 0.500 287 E N 0.303 120.478 120.200 -0.042 0.000 2.365 287 E HA -0.034 4.315 4.350 -0.002 0.000 0.188 287 E C 0.316 176.903 176.600 -0.021 0.000 1.102 287 E CA 0.149 56.529 56.400 -0.033 0.000 0.927 287 E CB 0.071 29.750 29.700 -0.034 0.000 1.073 287 E HN 0.067 nan 8.360 nan 0.000 0.467 288 N N 0.415 119.106 118.700 -0.016 0.000 2.187 288 N HA 0.172 4.911 4.740 -0.002 0.000 0.212 288 N C -0.649 174.855 175.510 -0.010 0.000 1.152 288 N CA 0.004 53.049 53.050 -0.009 0.000 0.872 288 N CB 0.645 39.132 38.487 -0.001 0.000 1.025 288 N HN 0.128 nan 8.380 nan 0.000 0.514 289 L N 0.000 121.214 121.223 -0.015 0.000 2.949 289 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 289 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 289 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502