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 2q5e_1_A DATA FIRST_RESID 90 DATA SEQUENCE LLPEVTEEDQ GRICVVIDLD ETLVHSSFKP INNADFIVPI EIEGTTHQVY DATA SEQUENCE VLKRPYVDEF LRRMGELFEC VLFTASLAKY ADPVTDLLDR CGVFRARLFR DATA SEQUENCE ESCVFHQGCY VKDLSRLGRD LRKTLILDNS PASYIFHPEN AVPVQSWFDD DATA SEQUENCE MADTELLNLI PIFEELSGAE DVYTSLGQLR A 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 90 L HA 0.000 nan 4.340 nan 0.000 0.249 90 L C 0.000 176.816 176.870 -0.090 0.000 1.165 90 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 90 L CB 0.000 42.025 42.059 -0.058 0.000 0.961 91 L N 2.479 123.660 121.223 -0.071 0.000 2.322 91 L HA 0.513 4.857 4.340 0.008 0.000 0.279 91 L C -1.752 175.094 176.870 -0.041 0.000 1.036 91 L CA -1.828 52.970 54.840 -0.071 0.000 0.807 91 L CB 1.081 43.105 42.059 -0.058 0.000 1.226 91 L HN 0.032 nan 8.230 nan 0.000 0.433 92 P HA -0.034 nan 4.420 nan 0.000 0.267 92 P C -0.531 176.759 177.300 -0.017 0.000 1.195 92 P CA -0.087 62.999 63.100 -0.024 0.000 0.773 92 P CB 0.394 32.080 31.700 -0.024 0.000 0.837 93 E N 0.117 120.310 120.200 -0.011 0.000 2.608 93 E HA -0.000 4.355 4.350 0.008 0.000 0.259 93 E C 0.279 176.874 176.600 -0.007 0.000 0.951 93 E CA -0.090 56.305 56.400 -0.007 0.000 0.945 93 E CB 0.475 30.172 29.700 -0.005 0.000 0.916 93 E HN 0.222 nan 8.360 nan 0.000 0.477 94 V N 4.231 124.142 119.914 -0.004 0.000 2.814 94 V HA -0.076 4.048 4.120 0.008 0.000 0.307 94 V C 0.626 176.717 176.094 -0.006 0.000 1.089 94 V CA 0.775 63.072 62.300 -0.003 0.000 1.212 94 V CB 0.796 32.619 31.823 -0.000 0.000 0.912 94 V HN 0.880 nan 8.190 nan 0.000 0.497 95 T N 2.537 117.087 114.554 -0.007 0.000 2.788 95 T HA 0.305 4.659 4.350 0.008 0.000 0.280 95 T C 0.987 175.680 174.700 -0.012 0.000 0.984 95 T CA 0.311 62.405 62.100 -0.010 0.000 0.972 95 T CB 0.711 69.572 68.868 -0.012 0.000 1.039 95 T HN 0.768 nan 8.240 nan 0.000 0.530 96 E N 0.730 120.922 120.200 -0.013 0.000 2.049 96 E HA -0.227 4.128 4.350 0.008 0.000 0.198 96 E C 2.129 178.718 176.600 -0.019 0.000 1.007 96 E CA 1.992 58.383 56.400 -0.015 0.000 0.809 96 E CB -0.152 29.539 29.700 -0.015 0.000 0.749 96 E HN 0.928 nan 8.360 nan 0.000 0.450 97 E N 0.844 121.031 120.200 -0.022 0.000 2.153 97 E HA -0.182 4.173 4.350 0.008 0.000 0.194 97 E C 1.303 177.885 176.600 -0.029 0.000 0.988 97 E CA 1.454 57.837 56.400 -0.028 0.000 0.811 97 E CB -0.076 29.605 29.700 -0.031 0.000 0.746 97 E HN 0.166 nan 8.360 nan 0.000 0.466 98 D N 0.389 120.776 120.400 -0.022 0.000 2.355 98 D HA -0.076 4.569 4.640 0.008 0.000 0.218 98 D C 1.577 177.867 176.300 -0.016 0.000 1.004 98 D CA 0.393 54.383 54.000 -0.017 0.000 0.880 98 D CB -0.106 40.691 40.800 -0.004 0.000 0.911 98 D HN 0.226 nan 8.370 nan 0.000 0.528 99 Q N 0.534 120.323 119.800 -0.018 0.000 2.066 99 Q HA -0.203 4.142 4.340 0.008 0.000 0.216 99 Q C 1.682 177.673 176.000 -0.016 0.000 1.035 99 Q CA 2.408 58.202 55.803 -0.015 0.000 0.897 99 Q CB -0.426 28.301 28.738 -0.018 0.000 1.010 99 Q HN 0.350 nan 8.270 nan 0.000 0.416 100 G N -0.853 107.932 108.800 -0.025 0.000 3.434 100 G HA2 0.166 4.131 3.960 0.008 0.000 0.258 100 G HA3 0.166 4.131 3.960 0.008 0.000 0.258 100 G C -0.351 174.531 174.900 -0.030 0.000 1.128 100 G CA -0.441 44.644 45.100 -0.026 0.000 0.792 100 G HN 0.045 nan 8.290 nan 0.000 0.539 101 R N -0.158 120.328 120.500 -0.023 0.000 2.457 101 R HA 0.451 4.796 4.340 0.008 0.000 0.284 101 R C -0.064 176.264 176.300 0.047 0.000 1.024 101 R CA -0.699 55.385 56.100 -0.026 0.000 1.025 101 R CB 1.629 31.911 30.300 -0.030 0.000 1.063 101 R HN 0.104 nan 8.270 nan 0.000 0.493 102 I N 1.144 121.782 120.570 0.114 0.000 2.754 102 I HA -0.081 4.093 4.170 0.008 0.000 0.285 102 I C 0.495 176.771 176.117 0.265 0.000 1.166 102 I CA 0.100 61.534 61.300 0.223 0.000 1.417 102 I CB 0.682 38.916 38.000 0.390 0.000 1.382 102 I HN 0.554 nan 8.210 nan 0.000 0.588 103 C N 7.659 127.047 119.300 0.145 0.000 2.325 103 C HA 0.538 5.003 4.460 0.008 0.000 0.347 103 C C -0.004 175.026 174.990 0.066 0.000 1.263 103 C CA -0.406 58.675 59.018 0.104 0.000 1.806 103 C CB -0.536 27.239 27.740 0.058 0.000 2.405 103 C HN 0.499 nan 8.230 nan 0.000 0.537 104 V N 7.797 127.730 119.914 0.031 0.000 2.357 104 V HA 0.341 4.466 4.120 0.008 0.000 0.284 104 V C 0.135 176.249 176.094 0.033 0.000 1.018 104 V CA -0.412 61.861 62.300 -0.045 0.000 0.841 104 V CB 1.326 32.996 31.823 -0.255 0.000 0.991 104 V HN 0.734 nan 8.190 nan 0.000 0.437 105 V N 6.981 126.936 119.914 0.068 0.000 2.432 105 V HA 0.462 4.586 4.120 0.008 0.000 0.275 105 V C -0.002 176.163 176.094 0.118 0.000 1.043 105 V CA -0.123 62.252 62.300 0.125 0.000 0.925 105 V CB 1.385 33.317 31.823 0.183 0.000 0.985 105 V HN 0.659 nan 8.190 nan 0.000 0.466 106 I N 3.762 124.412 120.570 0.134 0.000 2.466 106 I HA 0.384 4.558 4.170 0.008 0.000 0.289 106 I C -0.347 175.822 176.117 0.087 0.000 1.026 106 I CA -0.612 60.771 61.300 0.138 0.000 1.078 106 I CB 2.084 40.228 38.000 0.241 0.000 1.249 106 I HN 0.548 nan 8.210 nan 0.000 0.429 107 D N 3.550 124.002 120.400 0.088 0.000 2.354 107 D HA 0.264 4.909 4.640 0.008 0.000 0.247 107 D C 0.253 176.600 176.300 0.078 0.000 1.138 107 D CA -0.245 53.797 54.000 0.070 0.000 0.958 107 D CB 1.574 42.415 40.800 0.068 0.000 1.144 107 D HN 0.387 nan 8.370 nan 0.000 0.458 108 L N 1.154 122.428 121.223 0.085 0.000 2.471 108 L HA 0.295 4.639 4.340 0.008 0.000 0.186 108 L C -0.134 176.823 176.870 0.145 0.000 1.191 108 L CA 0.635 55.542 54.840 0.111 0.000 0.835 108 L CB -0.322 41.803 42.059 0.111 0.000 1.092 108 L HN 0.431 nan 8.230 nan 0.000 0.495 109 D N 1.392 121.896 120.400 0.174 0.000 2.450 109 D HA 0.061 4.705 4.640 0.008 0.000 0.247 109 D C 0.355 176.734 176.300 0.133 0.000 1.162 109 D CA 0.574 54.687 54.000 0.188 0.000 0.879 109 D CB 1.109 42.022 40.800 0.188 0.000 1.163 109 D HN 0.291 nan 8.370 nan 0.000 0.472 110 E N -0.021 120.267 120.200 0.147 0.000 3.799 110 E HA -0.222 4.133 4.350 0.008 0.000 0.320 110 E C 0.936 177.547 176.600 0.018 0.000 0.760 110 E CA 1.801 58.206 56.400 0.010 0.000 1.153 110 E CB -1.297 28.305 29.700 -0.163 0.000 1.589 110 E HN 0.473 nan 8.360 nan 0.000 0.448 111 T N -1.132 113.458 114.554 0.060 0.000 3.044 111 T HA 0.257 4.612 4.350 0.008 0.000 0.237 111 T C 1.680 176.380 174.700 0.000 0.000 1.001 111 T CA 0.975 63.094 62.100 0.031 0.000 1.160 111 T CB 0.128 69.026 68.868 0.049 0.000 0.889 111 T HN 0.090 nan 8.240 nan 0.000 0.442 112 L N 1.074 122.326 121.223 0.049 0.000 2.425 112 L HA 0.375 4.720 4.340 0.008 0.000 0.215 112 L C 0.562 177.454 176.870 0.036 0.000 1.065 112 L CA -0.056 54.800 54.840 0.027 0.000 0.842 112 L CB 0.446 42.577 42.059 0.121 0.000 1.033 112 L HN 0.171 nan 8.230 nan 0.000 0.474 113 V N -3.834 116.172 119.914 0.154 0.000 3.182 113 V HA 0.593 4.718 4.120 0.008 0.000 0.308 113 V C -1.622 174.705 176.094 0.387 0.000 1.240 113 V CA -0.819 61.627 62.300 0.242 0.000 1.063 113 V CB 2.272 34.221 31.823 0.209 0.000 1.076 113 V HN 0.130 nan 8.190 nan 0.000 0.446 114 H N 0.101 119.360 119.070 0.315 0.000 2.934 114 H HA 0.810 5.371 4.556 0.008 0.000 0.340 114 H C -0.941 174.482 175.328 0.158 0.000 1.008 114 H CA 0.157 56.329 56.048 0.207 0.000 1.317 114 H CB 1.880 31.712 29.762 0.117 0.000 1.670 114 H HN 0.952 nan 8.280 nan 0.000 0.516 115 S N 2.708 118.102 115.700 -0.509 0.000 2.621 115 S HA 0.758 5.233 4.470 0.008 0.000 0.302 115 S C -0.940 173.351 174.600 -0.515 0.000 1.093 115 S CA -0.655 57.338 58.200 -0.345 0.000 1.017 115 S CB 1.650 64.813 63.200 -0.061 0.000 1.077 115 S HN 0.636 nan 8.310 nan 0.000 0.517 116 S N -0.177 115.330 115.700 -0.322 0.000 2.547 116 S HA 0.541 5.016 4.470 0.008 0.000 0.270 116 S C -0.805 173.672 174.600 -0.206 0.000 1.150 116 S CA -0.595 57.440 58.200 -0.275 0.000 0.850 116 S CB 0.446 63.585 63.200 -0.101 0.000 1.118 116 S HN 0.557 nan 8.310 nan 0.000 0.461 117 F N 1.534 121.538 119.950 0.090 0.000 2.776 117 F HA 0.347 4.879 4.527 0.008 0.000 0.300 117 F C 1.312 177.179 175.800 0.112 0.000 1.116 117 F CA -0.068 58.003 58.000 0.118 0.000 1.375 117 F CB 0.310 39.306 39.000 -0.005 0.000 1.109 117 F HN 0.339 nan 8.300 nan 0.000 0.585 118 K N 2.984 123.472 120.400 0.147 0.000 2.316 118 K HA 0.211 4.536 4.320 0.008 0.000 0.289 118 K C -2.623 173.776 176.600 -0.335 0.000 1.070 118 K CA -1.988 54.286 56.287 -0.022 0.000 0.928 118 K CB 0.611 33.095 32.500 -0.026 0.000 1.039 118 K HN -0.163 nan 8.250 nan 0.000 0.480 119 P HA -0.036 nan 4.420 nan 0.000 0.264 119 P C -0.660 176.233 177.300 -0.679 0.000 1.193 119 P CA 0.169 62.564 63.100 -1.175 0.000 0.763 119 P CB 0.301 31.697 31.700 -0.507 0.000 0.810 120 I N -0.763 119.400 120.570 -0.680 0.000 2.934 120 I HA 0.472 4.647 4.170 0.008 0.000 0.306 120 I C 0.277 176.326 176.117 -0.114 0.000 1.110 120 I CA -0.948 60.201 61.300 -0.252 0.000 1.019 120 I CB 2.472 40.388 38.000 -0.140 0.000 1.227 120 I HN -0.013 nan 8.210 nan 0.000 0.434 121 N N 2.141 120.811 118.700 -0.050 0.000 2.422 121 N HA -0.030 4.715 4.740 0.008 0.000 0.181 121 N C 0.985 176.509 175.510 0.024 0.000 1.080 121 N CA 0.650 53.699 53.050 -0.000 0.000 0.893 121 N CB -0.254 38.231 38.487 -0.004 0.000 0.973 121 N HN 0.647 nan 8.380 nan 0.000 0.456 122 N N 0.598 119.308 118.700 0.018 0.000 2.412 122 N HA 0.090 4.834 4.740 0.008 0.000 0.184 122 N C -0.265 175.264 175.510 0.032 0.000 1.101 122 N CA -0.077 52.988 53.050 0.024 0.000 0.881 122 N CB 0.155 38.653 38.487 0.018 0.000 0.969 122 N HN 0.069 nan 8.380 nan 0.000 0.459 123 A N -0.190 122.663 122.820 0.055 0.000 2.340 123 A HA 0.244 4.569 4.320 0.008 0.000 0.268 123 A C 0.612 178.188 177.584 -0.014 0.000 1.100 123 A CA -0.396 51.671 52.037 0.050 0.000 0.803 123 A CB 0.423 19.532 19.000 0.182 0.000 1.043 123 A HN 0.270 nan 8.150 nan 0.000 0.488 124 D N 0.240 120.535 120.400 -0.174 0.000 2.240 124 D HA 0.140 4.785 4.640 0.008 0.000 0.206 124 D C -0.293 175.909 176.300 -0.164 0.000 0.963 124 D CA 1.457 55.284 54.000 -0.288 0.000 0.863 124 D CB 0.090 40.493 40.800 -0.663 0.000 0.973 124 D HN 0.572 nan 8.370 nan 0.000 0.501 125 F N -0.065 119.912 119.950 0.046 0.000 2.588 125 F HA 0.527 5.059 4.527 0.008 0.000 0.310 125 F C -0.364 175.418 175.800 -0.030 0.000 1.082 125 F CA -1.289 56.715 58.000 0.006 0.000 0.929 125 F CB 1.904 40.896 39.000 -0.014 0.000 1.254 125 F HN -0.408 nan 8.300 nan 0.000 0.455 126 I N 3.242 123.883 120.570 0.118 0.000 2.418 126 I HA 0.535 4.709 4.170 0.008 0.000 0.287 126 I C -1.096 174.981 176.117 -0.067 0.000 1.008 126 I CA -1.153 60.077 61.300 -0.116 0.000 1.104 126 I CB 2.084 39.985 38.000 -0.166 0.000 1.264 126 I HN 0.513 nan 8.210 nan 0.000 0.438 127 V N 6.756 126.616 119.914 -0.090 0.000 2.531 127 V HA 0.670 4.795 4.120 0.008 0.000 0.301 127 V C -2.667 173.411 176.094 -0.027 0.000 1.034 127 V CA -2.130 60.145 62.300 -0.042 0.000 0.865 127 V CB 2.133 33.941 31.823 -0.025 0.000 0.995 127 V HN 0.512 nan 8.190 nan 0.000 0.424 128 P HA 0.444 nan 4.420 nan 0.000 0.281 128 P C -0.748 176.576 177.300 0.040 0.000 1.286 128 P CA 0.081 63.194 63.100 0.021 0.000 0.772 128 P CB 0.890 32.595 31.700 0.009 0.000 0.862 129 I N 2.781 123.405 120.570 0.090 0.000 2.389 129 I HA 0.226 4.401 4.170 0.008 0.000 0.288 129 I C 0.733 176.863 176.117 0.022 0.000 0.999 129 I CA -0.827 60.523 61.300 0.084 0.000 1.129 129 I CB 1.811 39.910 38.000 0.165 0.000 1.288 129 I HN 0.291 nan 8.210 nan 0.000 0.444 130 E N 7.706 127.888 120.200 -0.030 0.000 2.180 130 E HA 0.294 4.649 4.350 0.008 0.000 0.283 130 E C -1.099 175.421 176.600 -0.134 0.000 1.061 130 E CA -0.230 56.110 56.400 -0.100 0.000 0.861 130 E CB 0.628 30.287 29.700 -0.068 0.000 1.056 130 E HN 0.356 nan 8.360 nan 0.000 0.407 131 I N 4.519 124.921 120.570 -0.280 0.000 2.378 131 I HA 0.098 4.273 4.170 0.008 0.000 0.291 131 I C 0.224 176.228 176.117 -0.188 0.000 0.992 131 I CA -0.465 60.686 61.300 -0.249 0.000 1.154 131 I CB 1.391 39.161 38.000 -0.383 0.000 1.315 131 I HN 0.874 nan 8.210 nan 0.000 0.448 132 E N 4.404 124.549 120.200 -0.092 0.000 2.162 132 E HA -0.276 4.079 4.350 0.008 0.000 0.209 132 E C 1.039 177.595 176.600 -0.073 0.000 1.328 132 E CA 0.662 57.025 56.400 -0.061 0.000 0.712 132 E CB -1.033 28.642 29.700 -0.042 0.000 1.107 132 E HN 1.117 nan 8.360 nan 0.000 0.347 133 G N 0.331 109.082 108.800 -0.081 0.000 2.198 133 G HA2 -0.369 3.596 3.960 0.008 0.000 0.260 133 G HA3 -0.369 3.596 3.960 0.008 0.000 0.260 133 G C 0.236 175.081 174.900 -0.092 0.000 1.025 133 G CA 0.968 46.024 45.100 -0.072 0.000 0.769 133 G HN 0.790 nan 8.290 nan 0.000 0.507 134 T N -2.240 112.219 114.554 -0.159 0.000 2.906 134 T HA 0.760 5.115 4.350 0.008 0.000 0.295 134 T C -0.079 174.437 174.700 -0.307 0.000 1.075 134 T CA 0.459 62.450 62.100 -0.183 0.000 1.005 134 T CB 2.235 71.019 68.868 -0.141 0.000 1.136 134 T HN 1.131 nan 8.240 nan 0.000 0.498 135 T N 1.044 115.495 114.554 -0.172 0.000 2.770 135 T HA 0.498 4.853 4.350 0.008 0.000 0.297 135 T C -0.886 173.868 174.700 0.089 0.000 0.997 135 T CA -0.778 61.265 62.100 -0.094 0.000 0.949 135 T CB 0.141 69.000 68.868 -0.016 0.000 0.941 135 T HN 0.691 nan 8.240 nan 0.000 0.457 136 H N 2.961 122.069 119.070 0.064 0.000 2.541 136 H HA 0.372 4.933 4.556 0.008 0.000 0.316 136 H C 0.206 175.621 175.328 0.146 0.000 1.043 136 H CA -0.815 55.306 56.048 0.122 0.000 1.232 136 H CB 0.970 30.822 29.762 0.150 0.000 1.406 136 H HN 0.534 nan 8.280 nan 0.000 0.469 137 Q N 2.242 122.184 119.800 0.237 0.000 2.289 137 Q HA 0.154 4.499 4.340 0.008 0.000 0.273 137 Q C -0.133 175.876 176.000 0.014 0.000 1.029 137 Q CA -0.023 55.801 55.803 0.036 0.000 0.896 137 Q CB 1.138 29.870 28.738 -0.010 0.000 1.182 137 Q HN 0.339 nan 8.270 nan 0.000 0.385 138 V N 4.658 124.482 119.914 -0.150 0.000 2.448 138 V HA 0.275 4.400 4.120 0.008 0.000 0.295 138 V C -0.916 174.986 176.094 -0.321 0.000 1.025 138 V CA -0.743 61.469 62.300 -0.147 0.000 0.859 138 V CB 0.864 32.685 31.823 -0.004 0.000 0.988 138 V HN 0.577 nan 8.190 nan 0.000 0.431 139 Y N 3.565 123.855 120.300 -0.018 0.000 2.335 139 Y HA 0.585 5.140 4.550 0.008 0.000 0.339 139 Y C 0.127 176.005 175.900 -0.037 0.000 0.987 139 Y CA -0.638 57.458 58.100 -0.007 0.000 1.140 139 Y CB 1.714 40.166 38.460 -0.015 0.000 1.173 139 Y HN 0.348 nan 8.280 nan 0.000 0.486 140 V N 5.826 125.777 119.914 0.062 0.000 2.448 140 V HA 0.383 4.508 4.120 0.008 0.000 0.295 140 V C -0.325 175.693 176.094 -0.126 0.000 1.025 140 V CA -0.973 61.322 62.300 -0.009 0.000 0.859 140 V CB 1.695 33.566 31.823 0.081 0.000 0.988 140 V HN 0.601 nan 8.190 nan 0.000 0.431 141 L N 4.705 125.932 121.223 0.007 0.000 2.282 141 L HA 0.508 4.853 4.340 0.008 0.000 0.288 141 L C 0.268 177.186 176.870 0.080 0.000 1.033 141 L CA -0.637 54.243 54.840 0.066 0.000 0.807 141 L CB 1.483 43.720 42.059 0.296 0.000 1.209 141 L HN 0.542 nan 8.230 nan 0.000 0.423 142 K N 3.596 123.910 120.400 -0.144 0.000 2.379 142 K HA 0.163 4.487 4.320 0.008 0.000 0.284 142 K C 0.111 176.488 176.600 -0.371 0.000 1.044 142 K CA -0.250 55.938 56.287 -0.166 0.000 0.974 142 K CB 0.651 33.038 32.500 -0.188 0.000 0.962 142 K HN 0.426 nan 8.250 nan 0.000 0.474 143 R N 3.787 123.850 120.500 -0.728 0.000 2.640 143 R HA 0.009 4.354 4.340 0.008 0.000 0.270 143 R C -2.219 173.636 176.300 -0.741 0.000 1.024 143 R CA -1.200 54.037 56.100 -1.438 0.000 1.085 143 R CB 0.244 29.861 30.300 -1.139 0.000 0.963 143 R HN 0.299 nan 8.270 nan 0.000 0.426 144 P HA -0.075 nan 4.420 nan 0.000 0.262 144 P C -1.080 176.078 177.300 -0.236 0.000 1.182 144 P CA 0.721 63.566 63.100 -0.425 0.000 0.761 144 P CB 0.108 31.646 31.700 -0.269 0.000 0.795 145 Y N -0.538 119.686 120.300 -0.126 0.000 4.943 145 Y HA -0.250 4.305 4.550 0.008 0.000 0.258 145 Y C 1.578 177.472 175.900 -0.010 0.000 0.930 145 Y CA 0.479 58.546 58.100 -0.055 0.000 1.902 145 Y CB -2.440 35.995 38.460 -0.041 0.000 1.386 145 Y HN 0.205 nan 8.280 nan 0.000 0.558 146 V N 0.467 120.400 119.914 0.032 0.000 2.490 146 V HA -0.236 3.889 4.120 0.008 0.000 0.250 146 V C 1.886 178.063 176.094 0.137 0.000 1.061 146 V CA 2.796 65.149 62.300 0.089 0.000 1.064 146 V CB -0.065 31.759 31.823 0.002 0.000 0.670 146 V HN 0.425 nan 8.190 nan 0.000 0.461 147 D N -0.026 120.420 120.400 0.076 0.000 2.117 147 D HA -0.117 4.528 4.640 0.008 0.000 0.198 147 D C 2.191 178.523 176.300 0.054 0.000 0.982 147 D CA 1.487 55.518 54.000 0.052 0.000 0.828 147 D CB -0.187 40.633 40.800 0.033 0.000 0.967 147 D HN 0.662 nan 8.370 nan 0.000 0.464 148 E N 0.480 120.741 120.200 0.101 0.000 2.152 148 E HA -0.136 4.219 4.350 0.008 0.000 0.192 148 E C 2.079 178.735 176.600 0.094 0.000 0.983 148 E CA 0.233 56.690 56.400 0.095 0.000 0.818 148 E CB -1.082 28.695 29.700 0.129 0.000 0.758 148 E HN 0.347 nan 8.360 nan 0.000 0.467 149 F N 1.943 121.896 119.950 0.006 0.000 2.102 149 F HA -0.059 4.473 4.527 0.008 0.000 0.298 149 F C 2.052 177.800 175.800 -0.086 0.000 1.105 149 F CA 1.215 59.192 58.000 -0.038 0.000 1.239 149 F CB -0.185 38.792 39.000 -0.039 0.000 0.991 149 F HN -0.093 nan 8.300 nan 0.000 0.474 150 L N -0.163 120.970 121.223 -0.150 0.000 2.201 150 L HA -0.162 4.183 4.340 0.008 0.000 0.212 150 L C 2.750 179.428 176.870 -0.321 0.000 1.105 150 L CA 1.088 55.736 54.840 -0.321 0.000 0.775 150 L CB -0.586 41.359 42.059 -0.189 0.000 0.913 150 L HN 0.143 nan 8.230 nan 0.000 0.440 151 R N 0.078 120.458 120.500 -0.200 0.000 2.057 151 R HA -0.172 4.173 4.340 0.008 0.000 0.229 151 R C 2.453 178.652 176.300 -0.169 0.000 1.136 151 R CA 1.171 57.178 56.100 -0.156 0.000 0.952 151 R CB -0.079 30.169 30.300 -0.087 0.000 0.848 151 R HN 0.059 nan 8.270 nan 0.000 0.430 152 R N 0.750 121.151 120.500 -0.165 0.000 2.096 152 R HA -0.122 4.223 4.340 0.008 0.000 0.240 152 R C 2.201 178.383 176.300 -0.196 0.000 1.139 152 R CA 1.890 57.898 56.100 -0.154 0.000 0.952 152 R CB -0.529 29.698 30.300 -0.122 0.000 0.854 152 R HN 0.207 nan 8.270 nan 0.000 0.436 153 M N -0.860 118.523 119.600 -0.361 0.000 2.080 153 M HA -0.032 4.453 4.480 0.008 0.000 0.260 153 M C 2.246 178.465 176.300 -0.135 0.000 1.068 153 M CA 1.975 57.097 55.300 -0.295 0.000 1.109 153 M CB -1.655 30.558 32.600 -0.645 0.000 1.342 153 M HN 0.401 nan 8.290 nan 0.000 0.405 154 G N 0.038 108.713 108.800 -0.208 0.000 2.462 154 G HA2 -0.221 3.744 3.960 0.008 0.000 0.220 154 G HA3 -0.221 3.744 3.960 0.008 0.000 0.220 154 G C 1.499 176.333 174.900 -0.110 0.000 1.121 154 G CA 0.846 45.852 45.100 -0.157 0.000 0.758 154 G HN 0.573 nan 8.290 nan 0.000 0.559 155 E N -0.531 119.602 120.200 -0.112 0.000 2.216 155 E HA 0.102 4.457 4.350 0.008 0.000 0.192 155 E C 2.205 178.728 176.600 -0.128 0.000 0.988 155 E CA 0.344 56.682 56.400 -0.103 0.000 0.834 155 E CB 0.024 29.668 29.700 -0.093 0.000 0.772 155 E HN 0.436 nan 8.360 nan 0.000 0.479 156 L N -1.038 120.097 121.223 -0.147 0.000 2.575 156 L HA 0.253 4.597 4.340 0.008 0.000 0.228 156 L C 0.106 176.663 176.870 -0.522 0.000 1.075 156 L CA -0.026 54.605 54.840 -0.348 0.000 0.867 156 L CB 0.497 42.287 42.059 -0.450 0.000 1.097 156 L HN -0.041 nan 8.230 nan 0.000 0.485 157 F N -1.064 118.834 119.950 -0.087 0.000 2.664 157 F HA 0.287 4.818 4.527 0.006 0.000 0.317 157 F C 0.146 175.907 175.800 -0.065 0.000 1.108 157 F CA -0.956 57.008 58.000 -0.061 0.000 0.957 157 F CB 1.511 40.473 39.000 -0.062 0.000 1.365 157 F HN -0.290 nan 8.300 nan 0.000 0.475 158 E N 1.621 121.926 120.200 0.176 0.000 1.996 158 E HA 0.295 4.649 4.350 0.008 0.000 0.280 158 E C -1.347 175.309 176.600 0.093 0.000 1.092 158 E CA -0.327 56.127 56.400 0.090 0.000 0.862 158 E CB 0.375 30.113 29.700 0.064 0.000 1.066 158 E HN 0.567 nan 8.360 nan 0.000 0.396 159 C N 4.504 123.841 119.300 0.063 0.000 2.415 159 C HA 0.398 4.863 4.460 0.008 0.000 0.369 159 C C 0.171 175.298 174.990 0.228 0.000 1.279 159 C CA -0.790 58.284 59.018 0.093 0.000 1.886 159 C CB 0.020 27.738 27.740 -0.038 0.000 2.468 159 C HN 0.476 nan 8.230 nan 0.000 0.553 160 V N 4.665 124.715 119.914 0.226 0.000 2.628 160 V HA 0.444 4.569 4.120 0.008 0.000 0.306 160 V C -0.247 175.868 176.094 0.034 0.000 1.045 160 V CA -0.598 61.788 62.300 0.142 0.000 0.905 160 V CB 1.796 33.640 31.823 0.035 0.000 0.997 160 V HN 0.698 nan 8.190 nan 0.000 0.436 161 L N 4.859 125.875 121.223 -0.343 0.000 2.276 161 L HA 0.555 4.900 4.340 0.008 0.000 0.286 161 L C -1.001 175.712 176.870 -0.261 0.000 1.061 161 L CA 0.344 54.851 54.840 -0.555 0.000 0.807 161 L CB 0.496 41.905 42.059 -1.082 0.000 1.177 161 L HN 0.631 nan 8.230 nan 0.000 0.429 162 F N 4.704 124.508 119.950 -0.243 0.000 2.659 162 F HA 0.445 4.976 4.527 0.007 0.000 0.342 162 F C -0.489 175.258 175.800 -0.089 0.000 1.168 162 F CA -0.551 57.348 58.000 -0.168 0.000 1.003 162 F CB 1.543 40.493 39.000 -0.083 0.000 1.267 162 F HN 0.535 nan 8.300 nan 0.000 0.463 163 T N 2.926 117.650 114.554 0.283 0.000 2.906 163 T HA 0.614 4.969 4.350 0.008 0.000 0.295 163 T C 0.184 175.003 174.700 0.197 0.000 1.075 163 T CA 0.047 62.258 62.100 0.185 0.000 1.005 163 T CB 1.903 70.885 68.868 0.189 0.000 1.136 163 T HN 0.634 nan 8.240 nan 0.000 0.498 164 A N 2.126 125.009 122.820 0.105 0.000 2.275 164 A HA 0.438 4.762 4.320 0.008 0.000 0.212 164 A C 1.198 178.773 177.584 -0.015 0.000 1.201 164 A CA 0.293 52.334 52.037 0.005 0.000 0.843 164 A CB -0.594 18.410 19.000 0.006 0.000 0.873 164 A HN 0.992 nan 8.150 nan 0.000 0.492 165 S N -0.582 115.191 115.700 0.120 0.000 2.645 165 S HA 0.624 5.099 4.470 0.008 0.000 0.266 165 S C -0.047 174.624 174.600 0.118 0.000 1.258 165 S CA -0.577 57.701 58.200 0.130 0.000 0.990 165 S CB 0.430 63.786 63.200 0.259 0.000 0.967 165 S HN 0.255 nan 8.310 nan 0.000 0.556 166 L N 1.820 123.082 121.223 0.065 0.000 2.397 166 L HA 0.374 4.719 4.340 0.008 0.000 0.271 166 L C 1.768 178.518 176.870 -0.200 0.000 1.148 166 L CA -0.221 54.599 54.840 -0.033 0.000 0.825 166 L CB 0.638 42.686 42.059 -0.019 0.000 1.117 166 L HN 1.033 nan 8.230 nan 0.000 0.456 167 A N 3.507 126.001 122.820 -0.543 0.000 1.927 167 A HA -0.261 4.064 4.320 0.008 0.000 0.220 167 A C 2.100 179.369 177.584 -0.526 0.000 1.185 167 A CA 2.288 53.660 52.037 -1.109 0.000 0.639 167 A CB -0.585 17.754 19.000 -1.101 0.000 0.820 167 A HN 0.943 nan 8.150 nan 0.000 0.451 168 K N -1.868 118.377 120.400 -0.258 0.000 2.211 168 K HA -0.223 4.101 4.320 0.008 0.000 0.204 168 K C 1.897 178.471 176.600 -0.043 0.000 1.047 168 K CA 1.922 58.136 56.287 -0.122 0.000 0.935 168 K CB -0.548 31.919 32.500 -0.054 0.000 0.728 168 K HN 0.568 nan 8.250 nan 0.000 0.452 169 Y N 0.892 121.114 120.300 -0.131 0.000 2.262 169 Y HA 0.193 4.748 4.550 0.008 0.000 0.295 169 Y C 2.415 178.262 175.900 -0.088 0.000 1.121 169 Y CA 0.937 58.992 58.100 -0.075 0.000 1.144 169 Y CB -0.277 38.167 38.460 -0.028 0.000 1.043 169 Y HN 0.094 nan 8.280 nan 0.000 0.528 170 A N -0.087 122.575 122.820 -0.263 0.000 1.898 170 A HA -0.075 4.250 4.320 0.008 0.000 0.214 170 A C 1.836 179.324 177.584 -0.160 0.000 1.183 170 A CA 1.610 53.508 52.037 -0.232 0.000 0.622 170 A CB -0.888 18.196 19.000 0.140 0.000 0.824 170 A HN 0.493 nan 8.150 nan 0.000 0.444 171 D N -0.093 120.172 120.400 -0.225 0.000 2.103 171 D HA -0.116 4.529 4.640 0.008 0.000 0.190 171 D C -0.565 175.668 176.300 -0.112 0.000 0.997 171 D CA 1.934 55.883 54.000 -0.084 0.000 0.833 171 D CB -0.934 39.789 40.800 -0.128 0.000 0.961 171 D HN 0.301 nan 8.370 nan 0.000 0.447 172 P HA -0.081 nan 4.420 nan 0.000 0.217 172 P C 1.724 178.904 177.300 -0.200 0.000 1.150 172 P CA 0.707 63.715 63.100 -0.153 0.000 0.832 172 P CB 0.063 31.683 31.700 -0.133 0.000 0.787 173 V N -0.052 119.706 119.914 -0.261 0.000 2.307 173 V HA -0.221 3.904 4.120 0.008 0.000 0.245 173 V C 2.413 178.414 176.094 -0.156 0.000 1.045 173 V CA 2.615 64.771 62.300 -0.240 0.000 1.024 173 V CB -1.872 29.700 31.823 -0.418 0.000 0.651 173 V HN 0.171 nan 8.190 nan 0.000 0.449 174 T N -0.565 113.926 114.554 -0.105 0.000 2.759 174 T HA -0.212 4.143 4.350 0.008 0.000 0.269 174 T C 1.642 176.331 174.700 -0.018 0.000 1.042 174 T CA 1.651 63.745 62.100 -0.010 0.000 1.140 174 T CB -0.424 68.444 68.868 0.000 0.000 0.864 174 T HN 0.428 nan 8.240 nan 0.000 0.455 175 D N 0.924 121.282 120.400 -0.070 0.000 2.133 175 D HA -0.042 4.603 4.640 0.008 0.000 0.195 175 D C 1.972 178.171 176.300 -0.168 0.000 0.997 175 D CA 0.892 54.840 54.000 -0.086 0.000 0.840 175 D CB -0.260 40.481 40.800 -0.097 0.000 0.947 175 D HN 0.328 nan 8.370 nan 0.000 0.452 176 L N -0.383 120.647 121.223 -0.321 0.000 2.162 176 L HA -0.011 4.333 4.340 0.008 0.000 0.205 176 L C 2.228 178.738 176.870 -0.600 0.000 1.086 176 L CA 0.140 54.629 54.840 -0.585 0.000 0.778 176 L CB -0.244 41.199 42.059 -1.027 0.000 0.928 176 L HN 0.051 nan 8.230 nan 0.000 0.446 177 L N 0.135 121.122 121.223 -0.394 0.000 1.955 177 L HA -0.170 4.175 4.340 0.008 0.000 0.213 177 L C 1.269 178.169 176.870 0.051 0.000 1.072 177 L CA 1.844 56.696 54.840 0.020 0.000 0.755 177 L CB -0.575 41.604 42.059 0.200 0.000 0.888 177 L HN 0.118 nan 8.230 nan 0.000 0.432 178 D N -0.045 120.397 120.400 0.069 0.000 2.745 178 D HA -0.052 4.593 4.640 0.008 0.000 0.229 178 D C 1.597 177.885 176.300 -0.020 0.000 1.088 178 D CA 0.134 54.162 54.000 0.046 0.000 1.054 178 D CB -0.087 40.809 40.800 0.160 0.000 1.132 178 D HN 0.491 nan 8.370 nan 0.000 0.464 179 R N -0.471 120.011 120.500 -0.028 0.000 2.293 179 R HA -0.062 4.283 4.340 0.008 0.000 0.219 179 R C 0.897 177.172 176.300 -0.042 0.000 1.091 179 R CA 0.783 56.861 56.100 -0.037 0.000 1.004 179 R CB -0.565 29.723 30.300 -0.020 0.000 0.865 179 R HN 0.200 nan 8.270 nan 0.000 0.469 180 C N 0.608 119.872 119.300 -0.059 0.000 2.884 180 C HA 0.441 4.906 4.460 0.008 0.000 0.287 180 C C 1.352 176.291 174.990 -0.085 0.000 1.310 180 C CA -0.001 58.975 59.018 -0.070 0.000 1.725 180 C CB -0.164 27.528 27.740 -0.081 0.000 2.060 180 C HN 0.837 nan 8.230 nan 0.000 0.618 181 G N 1.040 109.791 108.800 -0.080 0.000 2.155 181 G HA2 -0.301 3.664 3.960 0.008 0.000 0.257 181 G HA3 -0.301 3.664 3.960 0.008 0.000 0.257 181 G C 0.778 175.609 174.900 -0.115 0.000 0.983 181 G CA 0.655 45.714 45.100 -0.067 0.000 0.676 181 G HN 0.331 nan 8.290 nan 0.000 0.528 182 V N -0.359 119.418 119.914 -0.228 0.000 2.317 182 V HA -0.110 4.015 4.120 0.008 0.000 0.251 182 V C 1.767 177.654 176.094 -0.346 0.000 1.065 182 V CA 1.999 64.090 62.300 -0.349 0.000 1.049 182 V CB -0.556 30.952 31.823 -0.526 0.000 0.651 182 V HN 0.438 nan 8.190 nan 0.000 0.450 183 F N 0.529 120.453 119.950 -0.043 0.000 2.504 183 F HA 0.214 4.746 4.527 0.007 0.000 0.369 183 F C 1.500 177.272 175.800 -0.047 0.000 1.082 183 F CA -0.345 57.628 58.000 -0.046 0.000 1.216 183 F CB 0.471 39.444 39.000 -0.046 0.000 1.108 183 F HN -0.079 nan 8.300 nan 0.000 0.554 184 R N 2.383 122.967 120.500 0.141 0.000 2.246 184 R HA 0.348 4.693 4.340 0.008 0.000 0.199 184 R C 0.106 176.424 176.300 0.031 0.000 0.984 184 R CA 0.212 56.346 56.100 0.057 0.000 1.015 184 R CB -0.300 30.018 30.300 0.030 0.000 0.930 184 R HN 0.620 nan 8.270 nan 0.000 0.475 185 A N 0.676 123.512 122.820 0.027 0.000 2.608 185 A HA 0.712 5.036 4.320 0.008 0.000 0.292 185 A C -1.301 176.181 177.584 -0.170 0.000 1.066 185 A CA -0.805 51.189 52.037 -0.072 0.000 0.676 185 A CB 1.463 20.404 19.000 -0.099 0.000 1.277 185 A HN 0.120 nan 8.150 nan 0.000 0.413 186 R N 0.614 120.936 120.500 -0.297 0.000 2.502 186 R HA 0.608 4.953 4.340 0.008 0.000 0.298 186 R C -1.543 174.240 176.300 -0.861 0.000 1.018 186 R CA -0.392 55.367 56.100 -0.567 0.000 0.899 186 R CB 1.754 31.767 30.300 -0.478 0.000 1.181 186 R HN 0.612 nan 8.270 nan 0.000 0.444 187 L N 3.669 124.342 121.223 -0.916 0.000 2.334 187 L HA 0.653 4.998 4.340 0.008 0.000 0.276 187 L C -0.603 175.794 176.870 -0.788 0.000 1.014 187 L CA -0.684 53.647 54.840 -0.850 0.000 0.815 187 L CB 1.130 42.576 42.059 -1.020 0.000 1.268 187 L HN 0.454 nan 8.230 nan 0.000 0.428 188 F N -0.282 119.656 119.950 -0.019 0.000 2.835 188 F HA 0.459 4.991 4.527 0.009 0.000 0.373 188 F C 1.291 177.132 175.800 0.069 0.000 1.209 188 F CA -0.912 57.114 58.000 0.043 0.000 1.082 188 F CB 0.758 39.757 39.000 -0.001 0.000 1.472 188 F HN 0.335 nan 8.300 nan 0.000 0.519 189 R N 0.909 121.553 120.500 0.239 0.000 2.159 189 R HA -0.263 4.082 4.340 0.008 0.000 0.249 189 R C 1.405 177.740 176.300 0.058 0.000 1.136 189 R CA 2.754 58.841 56.100 -0.022 0.000 0.951 189 R CB -0.532 29.673 30.300 -0.159 0.000 0.876 189 R HN 0.690 nan 8.270 nan 0.000 0.440 190 E N -0.366 119.905 120.200 0.118 0.000 2.338 190 E HA -0.048 4.306 4.350 0.008 0.000 0.197 190 E C 1.569 178.267 176.600 0.163 0.000 1.007 190 E CA 1.314 57.793 56.400 0.133 0.000 0.849 190 E CB 0.105 29.870 29.700 0.108 0.000 0.774 190 E HN 0.308 nan 8.360 nan 0.000 0.506 191 S N -0.186 115.618 115.700 0.174 0.000 2.558 191 S HA 0.066 4.541 4.470 0.008 0.000 0.217 191 S C 0.675 175.508 174.600 0.388 0.000 0.975 191 S CA -0.275 58.029 58.200 0.172 0.000 0.912 191 S CB -0.042 63.127 63.200 -0.051 0.000 0.776 191 S HN 0.277 nan 8.310 nan 0.000 0.526 192 C N 2.169 121.726 119.300 0.427 0.000 2.595 192 C HA 0.567 5.032 4.460 0.008 0.000 0.384 192 C C 0.926 176.146 174.990 0.383 0.000 1.289 192 C CA -1.131 58.130 59.018 0.405 0.000 2.372 192 C CB 0.453 28.396 27.740 0.338 0.000 2.593 192 C HN 0.411 nan 8.230 nan 0.000 0.639 193 V N 2.370 122.489 119.914 0.342 0.000 2.617 193 V HA 0.564 4.688 4.120 0.008 0.000 0.298 193 V C -0.635 175.675 176.094 0.360 0.000 1.048 193 V CA -0.463 62.055 62.300 0.363 0.000 0.964 193 V CB 1.251 33.298 31.823 0.374 0.000 1.004 193 V HN 0.693 nan 8.190 nan 0.000 0.466 194 F N 6.352 126.406 119.950 0.174 0.000 2.421 194 F HA 0.430 4.962 4.527 0.008 0.000 0.358 194 F C 0.102 175.935 175.800 0.055 0.000 1.115 194 F CA -0.186 57.810 58.000 -0.006 0.000 1.160 194 F CB 0.198 39.181 39.000 -0.030 0.000 1.123 194 F HN 0.815 nan 8.300 nan 0.000 0.508 195 H N 7.299 125.998 119.070 -0.619 0.000 2.725 195 H HA 0.174 4.735 4.556 0.008 0.000 0.283 195 H C -0.383 174.559 175.328 -0.642 0.000 1.110 195 H CA -0.336 55.464 56.048 -0.414 0.000 1.289 195 H CB 0.464 30.075 29.762 -0.252 0.000 1.400 195 H HN 0.771 nan 8.280 nan 0.000 0.493 196 Q N 3.380 122.783 119.800 -0.662 0.000 2.377 196 Q HA -0.270 4.075 4.340 0.008 0.000 0.368 196 Q C 1.032 176.673 176.000 -0.598 0.000 1.284 196 Q CA 0.998 56.494 55.803 -0.511 0.000 1.172 196 Q CB -1.122 27.459 28.738 -0.262 0.000 1.331 196 Q HN 1.151 nan 8.270 nan 0.000 0.311 197 G N -1.506 106.608 108.800 -1.143 0.000 2.268 197 G HA2 -0.347 3.618 3.960 0.008 0.000 0.240 197 G HA3 -0.347 3.618 3.960 0.008 0.000 0.240 197 G C 0.374 174.972 174.900 -0.503 0.000 1.010 197 G CA -0.067 44.714 45.100 -0.531 0.000 0.618 197 G HN 0.610 nan 8.290 nan 0.000 0.516 198 C N 0.308 119.277 119.300 -0.551 0.000 2.382 198 C HA 0.711 5.176 4.460 0.008 0.000 0.363 198 C C 0.135 174.835 174.990 -0.484 0.000 1.213 198 C CA -0.622 58.170 59.018 -0.375 0.000 2.363 198 C CB 0.260 27.844 27.740 -0.259 0.000 2.397 198 C HN 0.342 nan 8.230 nan 0.000 0.573 199 Y N 0.924 121.173 120.300 -0.084 0.000 2.342 199 Y HA 0.498 5.053 4.550 0.007 0.000 0.338 199 Y C 0.268 176.083 175.900 -0.140 0.000 0.965 199 Y CA -0.364 57.725 58.100 -0.018 0.000 1.159 199 Y CB 1.002 39.504 38.460 0.070 0.000 1.157 199 Y HN 0.353 nan 8.280 nan 0.000 0.486 200 V N 4.356 124.230 119.914 -0.066 0.000 2.532 200 V HA 0.311 4.436 4.120 0.008 0.000 0.295 200 V C -0.417 175.544 176.094 -0.221 0.000 1.041 200 V CA -1.391 60.729 62.300 -0.300 0.000 0.926 200 V CB 1.743 33.162 31.823 -0.674 0.000 0.992 200 V HN 0.602 nan 8.190 nan 0.000 0.457 201 K N 2.820 123.022 120.400 -0.330 0.000 2.231 201 K HA 0.212 4.537 4.320 0.008 0.000 0.275 201 K C -0.346 176.234 176.600 -0.034 0.000 1.105 201 K CA -0.329 55.679 56.287 -0.464 0.000 0.931 201 K CB 0.260 32.184 32.500 -0.960 0.000 1.296 201 K HN 0.559 nan 8.250 nan 0.000 0.446 202 D N 4.159 124.695 120.400 0.227 0.000 2.367 202 D HA -0.018 4.627 4.640 0.008 0.000 0.255 202 D C 0.880 177.428 176.300 0.414 0.000 1.300 202 D CA 0.042 54.349 54.000 0.511 0.000 0.959 202 D CB 0.564 41.701 40.800 0.561 0.000 1.064 202 D HN 0.474 nan 8.370 nan 0.000 0.509 203 L N 2.599 123.992 121.223 0.283 0.000 2.447 203 L HA -0.175 4.170 4.340 0.008 0.000 0.225 203 L C 2.100 178.956 176.870 -0.024 0.000 1.148 203 L CA 0.899 55.716 54.840 -0.038 0.000 0.808 203 L CB -0.485 41.319 42.059 -0.424 0.000 0.928 203 L HN 0.352 nan 8.230 nan 0.000 0.448 204 S N -1.223 114.550 115.700 0.122 0.000 2.593 204 S HA 0.009 4.483 4.470 0.008 0.000 0.217 204 S C 1.686 176.361 174.600 0.124 0.000 0.966 204 S CA -0.189 58.081 58.200 0.118 0.000 0.914 204 S CB -0.014 63.309 63.200 0.205 0.000 0.776 204 S HN 0.378 nan 8.310 nan 0.000 0.523 205 R N -0.216 120.378 120.500 0.157 0.000 2.334 205 R HA 0.369 4.714 4.340 0.008 0.000 0.220 205 R C 0.872 177.222 176.300 0.084 0.000 0.917 205 R CA -0.102 56.076 56.100 0.130 0.000 1.073 205 R CB -0.073 30.332 30.300 0.176 0.000 1.056 205 R HN 0.260 nan 8.270 nan 0.000 0.506 206 L N -0.878 120.389 121.223 0.074 0.000 2.249 206 L HA 0.239 4.583 4.340 0.008 0.000 0.207 206 L C 1.272 178.150 176.870 0.014 0.000 1.090 206 L CA 1.538 56.399 54.840 0.035 0.000 0.802 206 L CB -0.046 42.043 42.059 0.051 0.000 0.947 206 L HN 0.382 nan 8.230 nan 0.000 0.453 207 G N -0.304 108.510 108.800 0.023 0.000 2.130 207 G HA2 -0.195 3.770 3.960 0.008 0.000 0.216 207 G HA3 -0.195 3.770 3.960 0.008 0.000 0.216 207 G C 0.237 175.145 174.900 0.013 0.000 0.999 207 G CA -0.156 44.954 45.100 0.016 0.000 0.686 207 G HN 0.182 nan 8.290 nan 0.000 0.515 208 R N -0.113 120.397 120.500 0.015 0.000 2.854 208 R HA 0.488 4.833 4.340 0.008 0.000 0.271 208 R C -1.005 175.303 176.300 0.013 0.000 0.994 208 R CA -1.075 55.033 56.100 0.013 0.000 0.945 208 R CB 0.987 31.294 30.300 0.013 0.000 1.194 208 R HN 0.188 nan 8.270 nan 0.000 0.476 209 D N 1.701 122.108 120.400 0.011 0.000 2.371 209 D HA 0.032 4.677 4.640 0.008 0.000 0.256 209 D C 1.124 177.424 176.300 -0.000 0.000 1.193 209 D CA 0.088 54.096 54.000 0.013 0.000 0.881 209 D CB 0.787 41.593 40.800 0.010 0.000 1.143 209 D HN 0.406 nan 8.370 nan 0.000 0.473 210 L N 3.493 124.726 121.223 0.017 0.000 2.362 210 L HA -0.068 4.276 4.340 0.008 0.000 0.219 210 L C 2.212 179.039 176.870 -0.072 0.000 1.134 210 L CA 0.619 55.461 54.840 0.004 0.000 0.807 210 L CB -0.107 42.001 42.059 0.082 0.000 0.927 210 L HN 0.377 nan 8.230 nan 0.000 0.447 211 R N -0.133 120.333 120.500 -0.056 0.000 2.276 211 R HA -0.011 4.334 4.340 0.008 0.000 0.203 211 R C 0.727 176.904 176.300 -0.206 0.000 1.017 211 R CA 0.557 56.541 56.100 -0.193 0.000 1.010 211 R CB 0.287 30.572 30.300 -0.025 0.000 0.900 211 R HN 0.102 nan 8.270 nan 0.000 0.469 212 K N 0.213 120.548 120.400 -0.108 0.000 2.896 212 K HA 0.193 4.518 4.320 0.008 0.000 0.210 212 K C -0.776 175.810 176.600 -0.023 0.000 1.116 212 K CA 0.098 56.355 56.287 -0.051 0.000 1.050 212 K CB 1.805 34.300 32.500 -0.009 0.000 0.812 212 K HN -0.089 nan 8.250 nan 0.000 0.462 213 T N 1.185 115.697 114.554 -0.069 0.000 2.861 213 T HA 0.565 4.920 4.350 0.008 0.000 0.287 213 T C -0.290 174.374 174.700 -0.060 0.000 1.003 213 T CA -0.486 61.591 62.100 -0.038 0.000 0.977 213 T CB 1.862 70.703 68.868 -0.045 0.000 0.996 213 T HN 0.015 nan 8.240 nan 0.000 0.448 214 L N 2.639 123.846 121.223 -0.027 0.000 2.323 214 L HA 0.727 5.072 4.340 0.008 0.000 0.265 214 L C -0.830 176.037 176.870 -0.006 0.000 1.012 214 L CA -1.225 53.595 54.840 -0.033 0.000 0.820 214 L CB 2.291 44.341 42.059 -0.014 0.000 1.334 214 L HN 0.572 nan 8.230 nan 0.000 0.427 215 I N 2.045 122.599 120.570 -0.027 0.000 2.466 215 I HA 0.408 4.582 4.170 0.008 0.000 0.289 215 I C -1.642 174.484 176.117 0.014 0.000 1.026 215 I CA -0.766 60.536 61.300 0.003 0.000 1.078 215 I CB 2.017 40.016 38.000 -0.002 0.000 1.249 215 I HN 0.424 nan 8.210 nan 0.000 0.429 216 L N 8.287 129.567 121.223 0.095 0.000 2.280 216 L HA 0.660 5.005 4.340 0.008 0.000 0.287 216 L C -1.303 175.643 176.870 0.127 0.000 1.023 216 L CA 0.406 55.327 54.840 0.136 0.000 0.819 216 L CB 0.894 43.065 42.059 0.187 0.000 1.212 216 L HN 0.623 nan 8.230 nan 0.000 0.420 217 D N 2.987 123.480 120.400 0.155 0.000 2.812 217 D HA 0.106 4.751 4.640 0.008 0.000 0.210 217 D C 0.059 176.466 176.300 0.179 0.000 1.260 217 D CA -0.215 53.889 54.000 0.173 0.000 0.817 217 D CB 1.367 42.319 40.800 0.253 0.000 1.694 217 D HN 0.657 nan 8.370 nan 0.000 0.530 218 N N 0.957 119.713 118.700 0.095 0.000 2.515 218 N HA -0.068 4.676 4.740 0.008 0.000 0.185 218 N C -0.495 175.035 175.510 0.033 0.000 1.109 218 N CA 0.011 53.100 53.050 0.066 0.000 0.903 218 N CB 0.243 38.743 38.487 0.022 0.000 0.969 218 N HN 0.047 nan 8.380 nan 0.000 0.450 219 S N 1.850 117.544 115.700 -0.010 0.000 2.448 219 S HA 0.333 4.808 4.470 0.008 0.000 0.320 219 S C -1.972 172.380 174.600 -0.413 0.000 1.071 219 S CA -1.090 57.031 58.200 -0.132 0.000 1.113 219 S CB 2.161 65.295 63.200 -0.110 0.000 0.972 219 S HN 0.038 nan 8.310 nan 0.000 0.465 220 P HA -0.050 nan 4.420 nan 0.000 0.222 220 P C 1.282 178.082 177.300 -0.833 0.000 1.147 220 P CA 0.608 63.138 63.100 -0.949 0.000 0.790 220 P CB 0.098 31.580 31.700 -0.363 0.000 0.780 221 A N -0.478 122.056 122.820 -0.477 0.000 2.019 221 A HA -0.147 4.178 4.320 0.008 0.000 0.219 221 A C 2.212 179.541 177.584 -0.424 0.000 1.164 221 A CA 1.760 53.562 52.037 -0.392 0.000 0.644 221 A CB -1.403 17.442 19.000 -0.259 0.000 0.805 221 A HN 0.153 nan 8.150 nan 0.000 0.449 222 S N -0.882 114.572 115.700 -0.409 0.000 2.419 222 S HA -0.118 4.357 4.470 0.008 0.000 0.233 222 S C 0.923 175.360 174.600 -0.273 0.000 1.016 222 S CA 1.329 59.348 58.200 -0.302 0.000 0.974 222 S CB -0.449 62.642 63.200 -0.181 0.000 0.786 222 S HN 0.945 nan 8.310 nan 0.000 0.492 223 Y N -1.459 118.725 120.300 -0.194 0.000 2.736 223 Y HA 0.595 5.151 4.550 0.010 0.000 0.293 223 Y C 0.784 176.577 175.900 -0.179 0.000 1.062 223 Y CA -1.198 56.818 58.100 -0.140 0.000 1.247 223 Y CB -1.175 37.270 38.460 -0.025 0.000 1.200 223 Y HN -0.019 nan 8.280 nan 0.000 0.552 224 I N 0.141 120.503 120.570 -0.345 0.000 2.248 224 I HA -0.327 3.848 4.170 0.008 0.000 0.248 224 I C 1.564 177.622 176.117 -0.097 0.000 1.107 224 I CA 2.100 63.206 61.300 -0.323 0.000 1.373 224 I CB -0.210 37.430 38.000 -0.600 0.000 1.055 224 I HN 0.375 nan 8.210 nan 0.000 0.418 225 F N -1.187 118.652 119.950 -0.185 0.000 2.615 225 F HA 0.010 4.541 4.527 0.007 0.000 0.297 225 F C 0.871 176.247 175.800 -0.708 0.000 1.124 225 F CA 0.154 57.906 58.000 -0.413 0.000 1.451 225 F CB 0.146 38.834 39.000 -0.519 0.000 1.103 225 F HN 0.151 nan 8.300 nan 0.000 0.569 226 H N 0.330 119.555 119.070 0.258 0.000 2.616 226 H HA 0.163 4.724 4.556 0.008 0.000 0.229 226 H C -2.025 173.395 175.328 0.153 0.000 1.418 226 H CA -1.409 54.756 56.048 0.195 0.000 1.248 226 H CB 0.037 29.911 29.762 0.186 0.000 1.822 226 H HN 0.075 nan 8.280 nan 0.000 0.522 227 P HA -0.098 nan 4.420 nan 0.000 0.229 227 P C 1.278 178.618 177.300 0.067 0.000 1.160 227 P CA 0.788 63.997 63.100 0.182 0.000 0.777 227 P CB 0.482 32.307 31.700 0.208 0.000 0.814 228 E N 0.614 120.883 120.200 0.115 0.000 2.478 228 E HA -0.111 4.243 4.350 0.008 0.000 0.198 228 E C 0.536 177.289 176.600 0.254 0.000 1.046 228 E CA 0.725 57.207 56.400 0.136 0.000 0.870 228 E CB -1.117 28.606 29.700 0.038 0.000 0.818 228 E HN 0.280 nan 8.360 nan 0.000 0.527 229 N N 0.719 119.536 118.700 0.195 0.000 2.236 229 N HA 0.184 4.929 4.740 0.008 0.000 0.196 229 N C -0.061 175.393 175.510 -0.093 0.000 1.114 229 N CA 0.447 53.544 53.050 0.078 0.000 0.859 229 N CB 0.841 39.373 38.487 0.075 0.000 0.982 229 N HN 0.242 nan 8.380 nan 0.000 0.493 230 A N 0.343 123.026 122.820 -0.228 0.000 2.340 230 A HA 0.464 4.789 4.320 0.008 0.000 0.268 230 A C -0.202 177.217 177.584 -0.275 0.000 1.100 230 A CA -0.266 51.485 52.037 -0.477 0.000 0.803 230 A CB 0.574 18.884 19.000 -1.149 0.000 1.043 230 A HN 0.028 nan 8.150 nan 0.000 0.488 231 V N 5.098 124.887 119.914 -0.208 0.000 2.284 231 V HA 0.261 4.386 4.120 0.008 0.000 0.274 231 V C -2.312 173.757 176.094 -0.042 0.000 1.023 231 V CA -1.244 60.983 62.300 -0.121 0.000 0.808 231 V CB 0.852 32.610 31.823 -0.109 0.000 1.035 231 V HN 0.781 nan 8.190 nan 0.000 0.445 232 P HA 0.299 nan 4.420 nan 0.000 0.272 232 P C -0.742 176.594 177.300 0.061 0.000 1.230 232 P CA 0.013 63.156 63.100 0.072 0.000 0.788 232 P CB 1.230 32.990 31.700 0.100 0.000 0.949 233 V N 1.541 121.500 119.914 0.075 0.000 2.888 233 V HA 0.246 4.371 4.120 0.008 0.000 0.309 233 V C -0.747 175.374 176.094 0.045 0.000 1.114 233 V CA -0.791 61.534 62.300 0.043 0.000 0.940 233 V CB 2.094 33.928 31.823 0.017 0.000 1.021 233 V HN 0.458 nan 8.190 nan 0.000 0.426 234 Q N 2.451 122.275 119.800 0.040 0.000 2.364 234 Q HA 0.334 4.679 4.340 0.008 0.000 0.267 234 Q C 0.079 176.098 176.000 0.032 0.000 0.999 234 Q CA 0.017 55.851 55.803 0.052 0.000 0.886 234 Q CB 0.913 29.693 28.738 0.069 0.000 1.243 234 Q HN 0.901 nan 8.270 nan 0.000 0.415 235 S N 2.784 118.485 115.700 0.001 0.000 2.558 235 S HA 0.032 4.507 4.470 0.008 0.000 0.288 235 S C -0.941 173.513 174.600 -0.244 0.000 1.318 235 S CA -0.105 57.997 58.200 -0.164 0.000 1.056 235 S CB 0.257 63.326 63.200 -0.218 0.000 0.853 235 S HN 0.559 nan 8.310 nan 0.000 0.505 236 W N 2.452 123.368 121.300 -0.642 0.000 2.761 236 W HA 0.648 5.313 4.660 0.008 0.000 0.340 236 W C -0.874 175.072 176.519 -0.953 0.000 1.072 236 W CA -0.899 56.103 57.345 -0.572 0.000 1.215 236 W CB 0.856 30.168 29.460 -0.248 0.000 1.420 236 W HN 0.632 nan 8.180 nan 0.000 0.519 237 F N 0.804 120.021 119.950 -1.223 0.000 2.083 237 F HA 0.160 4.692 4.527 0.009 0.000 0.259 237 F C 1.354 176.241 175.800 -1.521 0.000 0.953 237 F CA 0.341 57.587 58.000 -1.256 0.000 1.156 237 F CB 0.166 38.586 39.000 -0.966 0.000 1.297 237 F HN 0.248 nan 8.300 nan 0.000 0.733 238 D N -2.165 117.470 120.400 -1.275 0.000 2.489 238 D HA 0.026 4.671 4.640 0.008 0.000 0.343 238 D C -0.359 175.726 176.300 -0.360 0.000 1.295 238 D CA 0.042 53.590 54.000 -0.753 0.000 0.908 238 D CB -0.999 39.630 40.800 -0.284 0.000 1.382 238 D HN -0.008 nan 8.370 nan 0.000 0.468 239 D N 1.452 121.623 120.400 -0.382 0.000 2.359 239 D HA 0.000 4.645 4.640 0.008 0.000 0.273 239 D C 1.114 177.683 176.300 0.447 0.000 1.362 239 D CA -0.042 54.007 54.000 0.082 0.000 1.010 239 D CB 0.590 41.451 40.800 0.102 0.000 1.090 239 D HN -0.093 nan 8.370 nan 0.000 0.521 240 M N 2.798 122.576 119.600 0.296 0.000 2.460 240 M HA -0.034 4.451 4.480 0.008 0.000 0.263 240 M C 1.768 178.175 176.300 0.179 0.000 1.071 240 M CA 0.487 55.940 55.300 0.255 0.000 1.096 240 M CB -0.973 31.714 32.600 0.145 0.000 1.408 240 M HN 0.457 nan 8.290 nan 0.000 0.463 241 A N -0.746 122.180 122.820 0.177 0.000 2.259 241 A HA 0.011 4.336 4.320 0.008 0.000 0.208 241 A C 0.505 178.200 177.584 0.185 0.000 1.201 241 A CA -0.156 51.972 52.037 0.152 0.000 0.824 241 A CB -0.864 18.204 19.000 0.114 0.000 0.838 241 A HN 0.374 nan 8.150 nan 0.000 0.485 242 D N -0.025 120.527 120.400 0.252 0.000 2.443 242 D HA 0.248 4.893 4.640 0.008 0.000 0.239 242 D C 1.151 177.562 176.300 0.184 0.000 1.136 242 D CA 1.449 55.585 54.000 0.226 0.000 0.879 242 D CB 0.734 41.700 40.800 0.277 0.000 1.195 242 D HN 0.201 nan 8.370 nan 0.000 0.443 243 T N -0.667 113.959 114.554 0.120 0.000 3.332 243 T HA 0.148 4.503 4.350 0.008 0.000 0.304 243 T C 1.064 175.736 174.700 -0.046 0.000 0.971 243 T CA -0.587 61.547 62.100 0.058 0.000 0.954 243 T CB 0.190 69.057 68.868 -0.003 0.000 1.175 243 T HN 0.284 nan 8.240 nan 0.000 0.519 244 E N 1.609 121.793 120.200 -0.026 0.000 2.097 244 E HA -0.068 4.287 4.350 0.008 0.000 0.196 244 E C 1.833 178.342 176.600 -0.151 0.000 1.000 244 E CA 1.226 57.585 56.400 -0.069 0.000 0.804 244 E CB -0.173 29.499 29.700 -0.046 0.000 0.740 244 E HN 0.602 nan 8.360 nan 0.000 0.454 245 L N 0.203 121.294 121.223 -0.219 0.000 2.109 245 L HA -0.165 4.180 4.340 0.008 0.000 0.207 245 L C 2.627 179.399 176.870 -0.164 0.000 1.086 245 L CA 0.310 54.924 54.840 -0.378 0.000 0.760 245 L CB -0.463 41.303 42.059 -0.488 0.000 0.910 245 L HN 0.152 nan 8.230 nan 0.000 0.437 246 L N 0.779 121.870 121.223 -0.221 0.000 1.990 246 L HA -0.239 4.106 4.340 0.008 0.000 0.213 246 L C 2.295 179.081 176.870 -0.139 0.000 1.072 246 L CA 1.876 56.529 54.840 -0.311 0.000 0.755 246 L CB -0.900 40.715 42.059 -0.740 0.000 0.889 246 L HN 0.265 nan 8.230 nan 0.000 0.432 247 N N -0.414 118.218 118.700 -0.114 0.000 2.205 247 N HA -0.181 4.563 4.740 0.008 0.000 0.186 247 N C 1.838 177.359 175.510 0.018 0.000 1.015 247 N CA 1.540 54.562 53.050 -0.046 0.000 0.862 247 N CB -0.329 38.136 38.487 -0.036 0.000 0.986 247 N HN 0.417 nan 8.380 nan 0.000 0.429 248 L N 0.317 121.573 121.223 0.055 0.000 2.509 248 L HA 0.161 4.505 4.340 0.008 0.000 0.222 248 L C 1.931 179.022 176.870 0.367 0.000 1.123 248 L CA -0.023 54.933 54.840 0.192 0.000 0.856 248 L CB -0.003 42.194 42.059 0.230 0.000 0.985 248 L HN 0.066 nan 8.230 nan 0.000 0.456 249 I N 0.890 121.635 120.570 0.292 0.000 2.127 249 I HA -0.204 3.971 4.170 0.008 0.000 0.241 249 I C -0.244 176.010 176.117 0.229 0.000 1.075 249 I CA 1.442 62.923 61.300 0.302 0.000 1.334 249 I CB -1.526 36.588 38.000 0.191 0.000 1.040 249 I HN 0.225 nan 8.210 nan 0.000 0.405 250 P HA -0.169 nan 4.420 nan 0.000 0.216 250 P C 1.931 179.293 177.300 0.102 0.000 1.150 250 P CA 1.686 64.843 63.100 0.095 0.000 0.837 250 P CB -0.140 31.590 31.700 0.050 0.000 0.786 251 I N -1.603 119.024 120.570 0.095 0.000 2.118 251 I HA -0.276 3.898 4.170 0.008 0.000 0.241 251 I C 2.422 178.541 176.117 0.002 0.000 1.070 251 I CA 1.852 63.156 61.300 0.006 0.000 1.327 251 I CB -0.874 37.093 38.000 -0.055 0.000 1.034 251 I HN -0.156 nan 8.210 nan 0.000 0.405 252 F N 0.881 120.910 119.950 0.131 0.000 2.259 252 F HA -0.134 4.397 4.527 0.008 0.000 0.298 252 F C 2.523 178.482 175.800 0.265 0.000 1.088 252 F CA 1.139 59.267 58.000 0.213 0.000 1.358 252 F CB -0.373 38.745 39.000 0.197 0.000 1.040 252 F HN 0.031 nan 8.300 nan 0.000 0.505 253 E N 0.300 120.689 120.200 0.315 0.000 2.058 253 E HA -0.237 4.118 4.350 0.008 0.000 0.194 253 E C 2.092 178.752 176.600 0.100 0.000 0.997 253 E CA 1.565 58.062 56.400 0.161 0.000 0.801 253 E CB -0.128 29.632 29.700 0.100 0.000 0.746 253 E HN 0.443 nan 8.360 nan 0.000 0.450 254 E N 0.010 120.260 120.200 0.083 0.000 2.118 254 E HA -0.197 4.158 4.350 0.008 0.000 0.195 254 E C 2.066 178.697 176.600 0.052 0.000 0.992 254 E CA 0.834 57.259 56.400 0.042 0.000 0.804 254 E CB 0.002 29.712 29.700 0.016 0.000 0.741 254 E HN 0.263 nan 8.360 nan 0.000 0.458 255 L N 0.616 121.901 121.223 0.103 0.000 2.270 255 L HA -0.089 4.256 4.340 0.008 0.000 0.210 255 L C 2.521 179.490 176.870 0.165 0.000 1.104 255 L CA 0.726 55.635 54.840 0.115 0.000 0.804 255 L CB -0.188 41.921 42.059 0.083 0.000 0.937 255 L HN 0.128 nan 8.230 nan 0.000 0.450 256 S N -0.395 115.398 115.700 0.155 0.000 2.440 256 S HA -0.136 4.339 4.470 0.008 0.000 0.238 256 S C 1.774 176.264 174.600 -0.184 0.000 1.010 256 S CA 1.133 59.211 58.200 -0.204 0.000 0.972 256 S CB -0.712 62.180 63.200 -0.514 0.000 0.774 256 S HN 0.435 nan 8.310 nan 0.000 0.501 257 G N 0.466 109.218 108.800 -0.080 0.000 3.189 257 G HA2 0.558 4.523 3.960 0.008 0.000 0.225 257 G HA3 0.558 4.523 3.960 0.008 0.000 0.225 257 G C 0.326 175.207 174.900 -0.032 0.000 1.159 257 G CA 0.035 45.094 45.100 -0.068 0.000 0.763 257 G HN 0.772 nan 8.290 nan 0.000 0.549 258 A N 0.396 123.212 122.820 -0.007 0.000 2.498 258 A HA 0.415 4.740 4.320 0.008 0.000 0.239 258 A C 1.209 178.787 177.584 -0.011 0.000 1.068 258 A CA -0.012 52.022 52.037 -0.004 0.000 0.766 258 A CB 0.508 19.511 19.000 0.004 0.000 1.003 258 A HN 0.214 nan 8.150 nan 0.000 0.497 259 E N 0.253 120.446 120.200 -0.012 0.000 2.385 259 E HA -0.001 4.354 4.350 0.008 0.000 0.194 259 E C -0.445 176.144 176.600 -0.019 0.000 1.013 259 E CA 0.539 56.931 56.400 -0.012 0.000 0.866 259 E CB 0.431 30.127 29.700 -0.006 0.000 0.832 259 E HN 0.719 nan 8.360 nan 0.000 0.500 260 D N 0.096 120.480 120.400 -0.027 0.000 2.763 260 D HA 0.010 4.655 4.640 0.008 0.000 0.235 260 D C 1.053 177.298 176.300 -0.093 0.000 1.334 260 D CA -0.295 53.673 54.000 -0.053 0.000 0.950 260 D CB 1.845 42.652 40.800 0.012 0.000 1.433 260 D HN -0.147 nan 8.370 nan 0.000 0.580 261 V N 2.935 122.714 119.914 -0.224 0.000 2.759 261 V HA -0.133 3.992 4.120 0.008 0.000 0.256 261 V C 1.571 177.559 176.094 -0.177 0.000 1.080 261 V CA 1.130 63.295 62.300 -0.225 0.000 1.101 261 V CB -1.342 30.314 31.823 -0.278 0.000 0.698 261 V HN 0.565 nan 8.190 nan 0.000 0.477 262 Y N 1.668 121.972 120.300 0.007 0.000 2.242 262 Y HA -0.115 4.436 4.550 0.002 0.000 0.291 262 Y C 2.901 178.800 175.900 -0.001 0.000 1.137 262 Y CA 1.553 59.655 58.100 0.003 0.000 1.181 262 Y CB -0.764 37.704 38.460 0.012 0.000 0.989 262 Y HN 0.242 nan 8.280 nan 0.000 0.527 263 T N -0.789 113.844 114.554 0.132 0.000 2.668 263 T HA -0.178 4.177 4.350 0.008 0.000 0.262 263 T C 2.127 176.849 174.700 0.037 0.000 1.045 263 T CA 1.567 63.711 62.100 0.073 0.000 1.152 263 T CB -0.551 68.348 68.868 0.052 0.000 0.864 263 T HN 0.241 nan 8.240 nan 0.000 0.419 264 S N 1.758 117.467 115.700 0.014 0.000 2.368 264 S HA -0.091 4.384 4.470 0.008 0.000 0.226 264 S C 2.083 176.676 174.600 -0.012 0.000 1.044 264 S CA 1.227 59.424 58.200 -0.004 0.000 1.062 264 S CB -0.743 62.449 63.200 -0.015 0.000 0.931 264 S HN 0.334 nan 8.310 nan 0.000 0.440 265 L N 0.916 122.130 121.223 -0.015 0.000 2.187 265 L HA -0.107 4.237 4.340 0.008 0.000 0.213 265 L C 2.683 179.553 176.870 -0.001 0.000 1.100 265 L CA 1.073 55.900 54.840 -0.023 0.000 0.765 265 L CB -1.064 40.986 42.059 -0.016 0.000 0.904 265 L HN 0.439 nan 8.230 nan 0.000 0.437 266 G N -0.034 108.780 108.800 0.023 0.000 2.404 266 G HA2 -0.234 3.730 3.960 0.008 0.000 0.215 266 G HA3 -0.234 3.730 3.960 0.008 0.000 0.215 266 G C 1.486 176.391 174.900 0.009 0.000 1.174 266 G CA 0.558 45.672 45.100 0.023 0.000 0.780 266 G HN 0.537 nan 8.290 nan 0.000 0.537 267 Q N -0.233 119.571 119.800 0.007 0.000 2.230 267 Q HA 0.089 4.434 4.340 0.008 0.000 0.202 267 Q C 2.430 178.426 176.000 -0.007 0.000 0.963 267 Q CA 0.578 56.381 55.803 0.001 0.000 0.866 267 Q CB -0.364 28.376 28.738 0.003 0.000 0.931 267 Q HN 0.379 nan 8.270 nan 0.000 0.452 268 L N 1.095 122.309 121.223 -0.015 0.000 2.046 268 L HA -0.110 4.235 4.340 0.008 0.000 0.208 268 L C 2.367 179.225 176.870 -0.020 0.000 1.077 268 L CA 1.700 56.525 54.840 -0.025 0.000 0.747 268 L CB -0.228 41.803 42.059 -0.048 0.000 0.896 268 L HN 0.070 nan 8.230 nan 0.000 0.432 269 R N -0.774 119.717 120.500 -0.016 0.000 2.307 269 R HA 0.152 4.496 4.340 0.008 0.000 0.199 269 R C 0.794 177.091 176.300 -0.005 0.000 1.000 269 R CA 0.332 56.425 56.100 -0.011 0.000 1.023 269 R CB -0.157 30.139 30.300 -0.008 0.000 0.908 269 R HN 0.329 nan 8.270 nan 0.000 0.473 270 A N 0.000 122.818 122.820 -0.004 0.000 2.254 270 A HA 0.000 4.325 4.320 0.008 0.000 0.244 270 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 270 A CB 0.000 19.001 19.000 0.001 0.000 0.831 270 A HN 0.000 nan 8.150 nan 0.000 0.486