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 2z7j_1_A DATA FIRST_RESID 96 DATA SEQUENCE AQREKDTRIS KKMETMGIYF ATPEWVALNG HRGPSPGQLK YWQNTREIPD DATA SEQUENCE PNEDYLDYVH AEKSRLASEE QILRAATSIY GAPGQAEPPQ AFIDEVAKVY DATA SEQUENCE EINHGRGPNQ EQMKDLLLTA MEMKH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 96 A C 0.000 177.536 177.584 -0.080 0.000 1.274 96 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 96 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 97 Q N 0.557 120.294 119.800 -0.106 0.000 2.163 97 Q HA 0.162 4.502 4.340 -0.000 0.000 0.198 97 Q C 2.010 177.935 176.000 -0.125 0.000 0.954 97 Q CA 1.853 57.541 55.803 -0.191 0.000 0.851 97 Q CB -0.164 28.432 28.738 -0.237 0.000 0.928 97 Q HN 0.609 nan 8.270 nan 0.000 0.459 98 R N 0.013 120.478 120.500 -0.059 0.000 2.075 98 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 98 R C 1.770 178.065 176.300 -0.009 0.000 1.126 98 R CA 1.750 57.840 56.100 -0.016 0.000 0.963 98 R CB 0.011 30.307 30.300 -0.008 0.000 0.858 98 R HN 0.307 nan 8.270 nan 0.000 0.435 99 E N 0.103 120.292 120.200 -0.019 0.000 2.106 99 E HA -0.186 4.163 4.350 -0.000 0.000 0.192 99 E C 1.911 178.505 176.600 -0.010 0.000 0.984 99 E CA 1.042 57.434 56.400 -0.012 0.000 0.806 99 E CB 0.023 29.713 29.700 -0.016 0.000 0.750 99 E HN 0.236 nan 8.360 nan 0.000 0.458 100 K N 0.787 121.173 120.400 -0.024 0.000 2.063 100 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 100 K C 1.389 178.002 176.600 0.022 0.000 1.048 100 K CA 1.707 57.985 56.287 -0.014 0.000 0.928 100 K CB 0.091 32.561 32.500 -0.050 0.000 0.713 100 K HN 0.032 nan 8.250 nan 0.000 0.442 101 D N -0.284 120.139 120.400 0.039 0.000 2.097 101 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 101 D C 1.843 178.177 176.300 0.056 0.000 0.984 101 D CA 1.414 55.467 54.000 0.088 0.000 0.826 101 D CB -0.530 40.348 40.800 0.130 0.000 0.973 101 D HN 0.228 nan 8.370 nan 0.000 0.460 102 T N 0.768 115.342 114.554 0.033 0.000 2.720 102 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 102 T C 1.961 176.666 174.700 0.007 0.000 1.037 102 T CA 0.984 63.095 62.100 0.019 0.000 1.144 102 T CB 0.030 68.905 68.868 0.011 0.000 0.864 102 T HN 0.114 nan 8.240 nan 0.000 0.444 103 R N 0.369 120.873 120.500 0.006 0.000 2.073 103 R HA -0.000 4.340 4.340 -0.000 0.000 0.234 103 R C 2.459 178.756 176.300 -0.004 0.000 1.134 103 R CA 1.298 57.397 56.100 -0.001 0.000 0.952 103 R CB -0.415 29.884 30.300 -0.001 0.000 0.850 103 R HN 0.388 nan 8.270 nan 0.000 0.433 104 I N -0.092 120.484 120.570 0.010 0.000 2.179 104 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 104 I C 2.595 178.701 176.117 -0.019 0.000 1.088 104 I CA 1.373 62.679 61.300 0.009 0.000 1.357 104 I CB -0.370 37.658 38.000 0.047 0.000 1.051 104 I HN 0.221 nan 8.210 nan 0.000 0.409 105 S N 0.618 116.313 115.700 -0.009 0.000 2.356 105 S HA -0.233 4.236 4.470 -0.000 0.000 0.223 105 S C 2.084 176.639 174.600 -0.075 0.000 1.032 105 S CA 1.636 59.809 58.200 -0.045 0.000 1.005 105 S CB -0.115 63.080 63.200 -0.007 0.000 0.867 105 S HN 0.268 nan 8.310 nan 0.000 0.449 106 K N 0.953 121.325 120.400 -0.046 0.000 2.063 106 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 106 K C 2.237 178.798 176.600 -0.065 0.000 1.048 106 K CA 1.631 57.889 56.287 -0.048 0.000 0.928 106 K CB -0.193 32.291 32.500 -0.027 0.000 0.713 106 K HN 0.383 nan 8.250 nan 0.000 0.442 107 K N 0.159 120.521 120.400 -0.063 0.000 2.032 107 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 107 K C 1.972 178.501 176.600 -0.119 0.000 1.048 107 K CA 1.633 57.877 56.287 -0.072 0.000 0.927 107 K CB 0.047 32.516 32.500 -0.053 0.000 0.712 107 K HN 0.017 nan 8.250 nan 0.000 0.441 108 M N 1.057 120.558 119.600 -0.164 0.000 2.132 108 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 108 M C 1.853 177.961 176.300 -0.320 0.000 1.065 108 M CA 1.490 56.625 55.300 -0.274 0.000 1.122 108 M CB -0.786 31.586 32.600 -0.380 0.000 1.365 108 M HN 0.183 nan 8.290 nan 0.000 0.411 109 E N -0.065 119.984 120.200 -0.251 0.000 2.150 109 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 109 E C 1.938 178.443 176.600 -0.157 0.000 0.985 109 E CA 1.302 57.576 56.400 -0.211 0.000 0.814 109 E CB -0.637 29.003 29.700 -0.100 0.000 0.752 109 E HN 0.461 nan 8.360 nan 0.000 0.466 110 T N 1.076 115.559 114.554 -0.119 0.000 2.946 110 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 110 T C 1.672 176.311 174.700 -0.103 0.000 1.104 110 T CA 1.053 63.104 62.100 -0.083 0.000 1.114 110 T CB -0.107 68.724 68.868 -0.062 0.000 0.867 110 T HN 0.061 nan 8.240 nan 0.000 0.513 111 M N -0.241 119.260 119.600 -0.166 0.000 2.371 111 M HA 0.351 4.831 4.480 -0.000 0.000 0.246 111 M C 1.302 177.455 176.300 -0.247 0.000 1.103 111 M CA 0.322 55.521 55.300 -0.168 0.000 1.010 111 M CB 0.567 33.066 32.600 -0.168 0.000 1.457 111 M HN 0.281 nan 8.290 nan 0.000 0.486 112 G N 1.445 110.003 108.800 -0.403 0.000 2.136 112 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 112 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 112 G C 0.016 174.245 174.900 -1.119 0.000 0.989 112 G CA 0.079 44.691 45.100 -0.813 0.000 0.682 112 G HN 0.489 nan 8.290 nan 0.000 0.522 113 I N 1.522 121.571 120.570 -0.867 0.000 2.243 113 I HA 0.265 4.435 4.170 -0.000 0.000 0.297 113 I C 1.402 176.829 176.117 -1.149 0.000 1.161 113 I CA -0.797 59.830 61.300 -1.122 0.000 1.298 113 I CB -0.042 37.386 38.000 -0.954 0.000 1.475 113 I HN 0.133 nan 8.210 nan 0.000 0.561 114 Y N 3.927 123.816 120.300 -0.685 0.000 2.439 114 Y HA -0.192 4.358 4.550 -0.000 0.000 0.292 114 Y C 2.083 177.720 175.900 -0.439 0.000 1.130 114 Y CA 0.743 58.616 58.100 -0.379 0.000 1.254 114 Y CB -0.639 37.776 38.460 -0.075 0.000 1.000 114 Y HN 0.641 nan 8.280 nan 0.000 0.554 115 F N -0.224 119.407 119.950 -0.532 0.000 2.407 115 F HA 0.270 4.797 4.527 -0.000 0.000 0.299 115 F C 1.469 176.933 175.800 -0.560 0.000 1.097 115 F CA -0.063 57.623 58.000 -0.524 0.000 1.422 115 F CB -0.858 37.691 39.000 -0.751 0.000 1.067 115 F HN -0.115 nan 8.300 nan 0.000 0.539 116 A N 2.351 124.426 122.820 -1.242 0.000 3.063 116 A HA 0.339 4.659 4.320 -0.000 0.000 0.263 116 A C 0.781 178.219 177.584 -0.243 0.000 1.736 116 A CA 0.166 51.719 52.037 -0.807 0.000 1.408 116 A CB -1.875 16.526 19.000 -0.999 0.000 1.108 116 A HN 0.479 nan 8.150 nan 0.000 0.621 117 T N -1.725 112.816 114.554 -0.021 0.000 2.766 117 T HA 0.326 4.676 4.350 -0.000 0.000 0.295 117 T C -1.613 173.158 174.700 0.118 0.000 1.024 117 T CA -1.245 60.886 62.100 0.052 0.000 1.018 117 T CB 0.494 69.420 68.868 0.096 0.000 1.002 117 T HN 0.159 nan 8.240 nan 0.000 0.532 118 P HA -0.036 nan 4.420 nan 0.000 0.218 118 P C 1.146 178.516 177.300 0.117 0.000 1.148 118 P CA 0.984 64.141 63.100 0.094 0.000 0.822 118 P CB 0.022 31.759 31.700 0.062 0.000 0.784 119 E N -1.695 118.577 120.200 0.120 0.000 2.072 119 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 119 E C 1.778 178.452 176.600 0.124 0.000 0.985 119 E CA 0.943 57.406 56.400 0.104 0.000 0.801 119 E CB -1.058 28.699 29.700 0.095 0.000 0.750 119 E HN 0.322 nan 8.360 nan 0.000 0.452 120 W N 0.567 121.887 121.300 0.034 0.000 2.355 120 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 120 W C 1.906 178.447 176.519 0.036 0.000 1.206 120 W CA 1.321 58.700 57.345 0.055 0.000 1.284 120 W CB -0.149 29.382 29.460 0.117 0.000 1.145 120 W HN -0.137 nan 8.180 nan 0.000 0.502 121 V N 1.274 121.414 119.914 0.378 0.000 2.332 121 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 121 V C 2.479 178.554 176.094 -0.033 0.000 1.055 121 V CA 2.140 64.569 62.300 0.214 0.000 1.038 121 V CB -1.770 30.188 31.823 0.224 0.000 0.651 121 V HN 0.352 nan 8.190 nan 0.000 0.450 122 A N -0.053 122.761 122.820 -0.008 0.000 1.883 122 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 122 A C 2.176 179.576 177.584 -0.305 0.000 1.186 122 A CA 1.993 53.963 52.037 -0.112 0.000 0.624 122 A CB -0.641 18.383 19.000 0.040 0.000 0.822 122 A HN 0.520 nan 8.150 nan 0.000 0.444 123 L N -0.676 120.385 121.223 -0.271 0.000 2.265 123 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 123 L C 1.920 178.517 176.870 -0.456 0.000 1.117 123 L CA 1.277 55.914 54.840 -0.338 0.000 0.782 123 L CB -0.471 41.387 42.059 -0.335 0.000 0.914 123 L HN 0.430 nan 8.230 nan 0.000 0.441 124 N N 0.259 118.617 118.700 -0.569 0.000 2.314 124 N HA 0.074 4.814 4.740 -0.000 0.000 0.200 124 N C 0.857 176.165 175.510 -0.336 0.000 1.135 124 N CA 0.654 53.377 53.050 -0.546 0.000 0.835 124 N CB 0.319 38.325 38.487 -0.803 0.000 0.989 124 N HN 0.230 nan 8.380 nan 0.000 0.478 125 G N 1.506 110.057 108.800 -0.415 0.000 2.256 125 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.272 125 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.272 125 G C -0.487 174.193 174.900 -0.366 0.000 1.076 125 G CA 0.127 44.964 45.100 -0.438 0.000 0.882 125 G HN 0.646 nan 8.290 nan 0.000 0.497 126 H N -2.152 116.899 119.070 -0.032 0.000 2.692 126 H HA -0.158 4.397 4.556 -0.000 0.000 0.316 126 H C 0.775 176.115 175.328 0.021 0.000 1.176 126 H CA 1.704 57.753 56.048 0.001 0.000 1.142 126 H CB -1.334 28.427 29.762 -0.002 0.000 1.475 126 H HN 0.934 nan 8.280 nan 0.000 0.423 127 R N -0.467 120.080 120.500 0.080 0.000 2.698 127 R HA 0.534 4.874 4.340 -0.000 0.000 0.275 127 R C 0.787 177.189 176.300 0.171 0.000 1.001 127 R CA -0.287 55.874 56.100 0.102 0.000 0.896 127 R CB 1.935 32.279 30.300 0.072 0.000 1.218 127 R HN 0.219 nan 8.270 nan 0.000 0.462 128 G N 1.808 110.706 108.800 0.164 0.000 2.651 128 G HA2 0.280 4.240 3.960 -0.000 0.000 0.260 128 G HA3 0.280 4.240 3.960 -0.000 0.000 0.260 128 G C -2.156 172.924 174.900 0.299 0.000 1.216 128 G CA -0.838 44.385 45.100 0.205 0.000 0.913 128 G HN 0.321 nan 8.290 nan 0.000 0.535 129 P HA 0.134 nan 4.420 nan 0.000 0.271 129 P C 0.353 177.801 177.300 0.246 0.000 1.218 129 P CA -0.212 63.125 63.100 0.395 0.000 0.780 129 P CB 1.083 32.960 31.700 0.296 0.000 0.901 130 S N 2.196 118.048 115.700 0.253 0.000 2.624 130 S HA 0.243 4.713 4.470 -0.000 0.000 0.263 130 S C -1.610 173.091 174.600 0.168 0.000 1.287 130 S CA -0.947 57.363 58.200 0.183 0.000 0.990 130 S CB -0.401 62.907 63.200 0.181 0.000 0.950 130 S HN 0.250 nan 8.310 nan 0.000 0.561 131 P HA -0.011 nan 4.420 nan 0.000 0.216 131 P C 1.745 179.132 177.300 0.145 0.000 1.153 131 P CA 1.766 64.946 63.100 0.134 0.000 0.858 131 P CB -0.604 31.175 31.700 0.131 0.000 0.789 132 G N -0.211 108.704 108.800 0.192 0.000 2.446 132 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 132 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 132 G C 1.560 176.535 174.900 0.126 0.000 1.168 132 G CA 0.766 46.012 45.100 0.243 0.000 0.771 132 G HN 0.312 nan 8.290 nan 0.000 0.551 133 Q N -0.317 119.575 119.800 0.152 0.000 2.084 133 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 133 Q C 2.690 178.675 176.000 -0.026 0.000 0.978 133 Q CA 0.808 56.604 55.803 -0.012 0.000 0.844 133 Q CB -0.245 28.633 28.738 0.232 0.000 0.898 133 Q HN 0.432 nan 8.270 nan 0.000 0.426 134 L N 0.517 121.812 121.223 0.121 0.000 2.017 134 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 134 L C 2.416 179.389 176.870 0.172 0.000 1.073 134 L CA 1.008 55.975 54.840 0.213 0.000 0.745 134 L CB -0.318 41.846 42.059 0.176 0.000 0.894 134 L HN 0.106 nan 8.230 nan 0.000 0.432 135 K N -0.699 119.728 120.400 0.046 0.000 2.057 135 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 135 K C 2.025 178.589 176.600 -0.060 0.000 1.050 135 K CA 1.432 57.691 56.287 -0.047 0.000 0.935 135 K CB -0.568 31.773 32.500 -0.263 0.000 0.715 135 K HN 0.253 nan 8.250 nan 0.000 0.439 136 Y N -0.127 119.957 120.300 -0.359 0.000 2.128 136 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 136 Y C 2.365 178.027 175.900 -0.397 0.000 1.154 136 Y CA 2.085 59.755 58.100 -0.717 0.000 1.149 136 Y CB -0.559 37.089 38.460 -1.354 0.000 0.976 136 Y HN 0.211 nan 8.280 nan 0.000 0.505 137 W N 1.550 122.605 121.300 -0.409 0.000 2.355 137 W HA -0.250 4.410 4.660 0.000 0.000 0.309 137 W C 2.613 178.993 176.519 -0.231 0.000 1.206 137 W CA 2.473 59.601 57.345 -0.361 0.000 1.284 137 W CB -0.878 28.402 29.460 -0.300 0.000 1.145 137 W HN 0.280 nan 8.180 nan 0.000 0.502 138 Q N 0.060 119.688 119.800 -0.287 0.000 2.077 138 Q HA -0.270 4.070 4.340 -0.000 0.000 0.206 138 Q C 1.707 177.451 176.000 -0.427 0.000 0.989 138 Q CA 2.088 57.605 55.803 -0.475 0.000 0.853 138 Q CB -0.501 28.157 28.738 -0.132 0.000 0.907 138 Q HN 0.261 nan 8.270 nan 0.000 0.418 139 N N -1.120 117.407 118.700 -0.289 0.000 2.494 139 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 139 N C 0.743 176.091 175.510 -0.270 0.000 1.076 139 N CA 0.999 53.933 53.050 -0.193 0.000 0.908 139 N CB 0.408 38.891 38.487 -0.007 0.000 0.967 139 N HN 0.164 nan 8.380 nan 0.000 0.449 140 T N -1.075 113.212 114.554 -0.444 0.000 3.010 140 T HA 0.134 4.484 4.350 -0.000 0.000 0.253 140 T C 0.050 174.502 174.700 -0.413 0.000 0.939 140 T CA -0.263 61.558 62.100 -0.465 0.000 0.910 140 T CB 0.399 68.762 68.868 -0.842 0.000 1.226 140 T HN -0.113 nan 8.240 nan 0.000 0.508 141 R N 2.321 122.492 120.500 -0.549 0.000 3.502 141 R HA -0.124 4.216 4.340 -0.000 0.000 0.266 141 R C -0.790 175.424 176.300 -0.144 0.000 1.077 141 R CA 0.592 56.412 56.100 -0.467 0.000 0.718 141 R CB -1.865 28.240 30.300 -0.325 0.000 1.120 141 R HN 0.561 nan 8.270 nan 0.000 0.457 142 E N -0.424 119.693 120.200 -0.138 0.000 2.221 142 E HA 0.397 4.747 4.350 -0.000 0.000 0.268 142 E C 0.064 176.755 176.600 0.151 0.000 0.933 142 E CA -1.101 55.314 56.400 0.024 0.000 0.809 142 E CB 1.351 31.047 29.700 -0.008 0.000 1.190 142 E HN 0.117 nan 8.360 nan 0.000 0.406 143 I N 3.538 124.196 120.570 0.146 0.000 2.598 143 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 143 I C -2.023 174.119 176.117 0.041 0.000 1.140 143 I CA -1.609 59.705 61.300 0.025 0.000 1.420 143 I CB -0.112 37.956 38.000 0.112 0.000 1.387 143 I HN 0.161 nan 8.210 nan 0.000 0.553 144 P HA 0.011 nan 4.420 nan 0.000 0.271 144 P C -0.601 176.883 177.300 0.307 0.000 1.216 144 P CA -0.286 62.804 63.100 -0.015 0.000 0.776 144 P CB 0.420 31.950 31.700 -0.284 0.000 0.881 145 D N 4.001 124.572 120.400 0.285 0.000 2.382 145 D HA 0.022 4.662 4.640 -0.000 0.000 0.259 145 D C -1.466 174.920 176.300 0.143 0.000 1.224 145 D CA -1.755 52.347 54.000 0.170 0.000 0.894 145 D CB 0.461 41.277 40.800 0.027 0.000 1.127 145 D HN 0.141 nan 8.370 nan 0.000 0.487 146 P HA -0.069 nan 4.420 nan 0.000 0.226 146 P C 0.749 177.920 177.300 -0.216 0.000 1.146 146 P CA 0.761 63.640 63.100 -0.367 0.000 0.773 146 P CB 0.284 31.577 31.700 -0.678 0.000 0.772 147 N N -1.096 117.517 118.700 -0.144 0.000 2.392 147 N HA -0.004 4.736 4.740 -0.000 0.000 0.177 147 N C 0.501 175.915 175.510 -0.159 0.000 1.066 147 N CA 0.457 53.422 53.050 -0.142 0.000 0.895 147 N CB 0.333 38.742 38.487 -0.130 0.000 0.988 147 N HN 0.193 nan 8.380 nan 0.000 0.457 148 E N 1.146 121.218 120.200 -0.213 0.000 2.216 148 E HA 0.034 4.384 4.350 -0.000 0.000 0.279 148 E C -0.275 176.176 176.600 -0.249 0.000 0.997 148 E CA -0.161 55.976 56.400 -0.437 0.000 0.817 148 E CB 1.542 30.583 29.700 -1.098 0.000 1.096 148 E HN 0.263 nan 8.360 nan 0.000 0.393 149 D N 1.407 121.695 120.400 -0.187 0.000 2.346 149 D HA -0.088 4.552 4.640 -0.000 0.000 0.206 149 D C -0.009 176.393 176.300 0.170 0.000 1.001 149 D CA 0.019 54.039 54.000 0.034 0.000 0.871 149 D CB -0.327 40.487 40.800 0.024 0.000 0.943 149 D HN 0.474 nan 8.370 nan 0.000 0.518 150 Y N -0.246 120.069 120.300 0.025 0.000 3.721 150 Y HA -0.233 4.317 4.550 -0.000 0.000 0.218 150 Y C 1.021 177.035 175.900 0.189 0.000 1.188 150 Y CA 0.387 58.537 58.100 0.085 0.000 1.607 150 Y CB -2.278 36.204 38.460 0.036 0.000 1.496 150 Y HN 0.185 nan 8.280 nan 0.000 0.626 151 L N -3.307 118.042 121.223 0.210 0.000 2.478 151 L HA 0.143 4.483 4.340 -0.000 0.000 0.223 151 L C 1.258 178.226 176.870 0.164 0.000 1.140 151 L CA 1.405 56.357 54.840 0.186 0.000 0.842 151 L CB 0.006 42.133 42.059 0.113 0.000 0.953 151 L HN 0.101 nan 8.230 nan 0.000 0.452 152 D N -1.408 119.090 120.400 0.163 0.000 2.431 152 D HA 0.039 4.679 4.640 -0.000 0.000 0.213 152 D C -0.325 176.099 176.300 0.208 0.000 1.130 152 D CA -0.177 53.901 54.000 0.131 0.000 0.834 152 D CB 0.351 41.195 40.800 0.073 0.000 0.985 152 D HN 0.323 nan 8.370 nan 0.000 0.504 153 Y N 2.282 122.705 120.300 0.205 0.000 2.480 153 Y HA 0.187 4.738 4.550 0.001 0.000 0.341 153 Y C -0.344 175.744 175.900 0.313 0.000 1.031 153 Y CA -0.451 57.823 58.100 0.291 0.000 1.295 153 Y CB 0.431 39.144 38.460 0.422 0.000 1.162 153 Y HN -0.345 nan 8.280 nan 0.000 0.523 154 V N 8.799 128.564 119.914 -0.248 0.000 2.461 154 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 154 V C -0.008 175.754 176.094 -0.553 0.000 1.047 154 V CA -0.133 61.959 62.300 -0.347 0.000 0.955 154 V CB 0.078 31.801 31.823 -0.168 0.000 0.988 154 V HN 0.923 nan 8.190 nan 0.000 0.471 155 H N 2.835 121.643 119.070 -0.437 0.000 3.042 155 H HA 0.728 5.284 4.556 0.000 0.000 0.346 155 H C -0.615 174.622 175.328 -0.151 0.000 1.294 155 H CA -0.900 54.939 56.048 -0.348 0.000 1.141 155 H CB 1.829 31.351 29.762 -0.401 0.000 1.872 155 H HN 0.629 nan 8.280 nan 0.000 0.541 156 A N 1.435 124.267 122.820 0.020 0.000 2.401 156 A HA 0.147 4.467 4.320 -0.000 0.000 0.259 156 A C 1.167 178.811 177.584 0.101 0.000 1.103 156 A CA -0.124 51.922 52.037 0.015 0.000 0.789 156 A CB 0.532 19.541 19.000 0.015 0.000 1.035 156 A HN 0.868 nan 8.150 nan 0.000 0.491 157 E N 1.766 122.002 120.200 0.059 0.000 2.012 157 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 157 E C 0.648 177.295 176.600 0.077 0.000 1.007 157 E CA 1.762 58.215 56.400 0.087 0.000 0.816 157 E CB -0.083 29.642 29.700 0.043 0.000 0.762 157 E HN 0.709 nan 8.360 nan 0.000 0.451 158 K N 0.735 121.164 120.400 0.048 0.000 2.412 158 K HA 0.051 4.371 4.320 -0.000 0.000 0.284 158 K C 0.586 177.212 176.600 0.042 0.000 1.046 158 K CA 0.345 56.656 56.287 0.040 0.000 0.999 158 K CB 1.689 34.206 32.500 0.029 0.000 0.941 158 K HN -0.029 nan 8.250 nan 0.000 0.474 159 S N 3.138 118.862 115.700 0.039 0.000 2.427 159 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 159 S C 0.121 174.738 174.600 0.028 0.000 1.047 159 S CA -0.012 58.207 58.200 0.031 0.000 0.953 159 S CB -0.094 63.116 63.200 0.016 0.000 0.824 159 S HN 0.723 nan 8.310 nan 0.000 0.502 160 R N 0.921 121.439 120.500 0.031 0.000 2.564 160 R HA -0.125 4.215 4.340 -0.000 0.000 0.298 160 R C -1.614 174.713 176.300 0.046 0.000 1.011 160 R CA 0.496 56.622 56.100 0.043 0.000 0.867 160 R CB -1.876 28.451 30.300 0.046 0.000 2.352 160 R HN 0.491 nan 8.270 nan 0.000 0.511 161 L N 1.553 122.795 121.223 0.032 0.000 2.408 161 L HA 0.703 5.042 4.340 -0.000 0.000 0.268 161 L C 0.142 177.023 176.870 0.018 0.000 0.986 161 L CA -0.742 54.111 54.840 0.022 0.000 0.820 161 L CB 2.228 44.266 42.059 -0.035 0.000 1.303 161 L HN 0.548 nan 8.230 nan 0.000 0.411 162 A N 1.666 124.493 122.820 0.011 0.000 2.324 162 A HA 0.763 5.083 4.320 -0.000 0.000 0.330 162 A C 0.001 177.507 177.584 -0.131 0.000 1.165 162 A CA -0.446 51.539 52.037 -0.086 0.000 0.813 162 A CB 1.402 20.242 19.000 -0.266 0.000 1.197 162 A HN 0.714 nan 8.150 nan 0.000 0.484 163 S N 1.139 116.766 115.700 -0.121 0.000 2.655 163 S HA 0.245 4.715 4.470 -0.000 0.000 0.265 163 S C 0.595 175.099 174.600 -0.159 0.000 1.240 163 S CA -0.033 58.102 58.200 -0.107 0.000 0.986 163 S CB 0.505 63.667 63.200 -0.063 0.000 0.985 163 S HN 0.693 nan 8.310 nan 0.000 0.562 164 E N 0.353 120.479 120.200 -0.123 0.000 2.110 164 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 164 E C 1.890 178.419 176.600 -0.119 0.000 0.988 164 E CA 1.153 57.476 56.400 -0.130 0.000 0.804 164 E CB -0.183 29.463 29.700 -0.091 0.000 0.745 164 E HN 0.862 nan 8.360 nan 0.000 0.458 165 E N 1.349 121.497 120.200 -0.087 0.000 2.058 165 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 165 E C 2.104 178.656 176.600 -0.080 0.000 0.997 165 E CA 1.377 57.738 56.400 -0.066 0.000 0.801 165 E CB 0.078 29.752 29.700 -0.043 0.000 0.746 165 E HN 0.283 nan 8.360 nan 0.000 0.450 166 Q N 0.027 119.763 119.800 -0.108 0.000 2.084 166 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 166 Q C 2.379 178.260 176.000 -0.198 0.000 0.978 166 Q CA 1.558 57.287 55.803 -0.124 0.000 0.844 166 Q CB -0.122 28.535 28.738 -0.136 0.000 0.898 166 Q HN 0.432 nan 8.270 nan 0.000 0.426 167 I N 0.308 120.683 120.570 -0.325 0.000 2.252 167 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 167 I C 2.246 178.269 176.117 -0.157 0.000 1.102 167 I CA 0.560 61.627 61.300 -0.390 0.000 1.385 167 I CB -0.188 37.544 38.000 -0.446 0.000 1.064 167 I HN 0.210 nan 8.210 nan 0.000 0.414 168 L N 0.976 122.132 121.223 -0.111 0.000 2.083 168 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 168 L C 2.608 179.476 176.870 -0.004 0.000 1.083 168 L CA 1.763 56.575 54.840 -0.047 0.000 0.752 168 L CB -0.589 41.444 42.059 -0.044 0.000 0.899 168 L HN 0.088 nan 8.230 nan 0.000 0.433 169 R N -0.563 119.931 120.500 -0.010 0.000 2.075 169 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 169 R C 2.231 178.566 176.300 0.058 0.000 1.126 169 R CA 1.218 57.332 56.100 0.023 0.000 0.963 169 R CB -0.756 29.552 30.300 0.014 0.000 0.858 169 R HN 0.507 nan 8.270 nan 0.000 0.435 170 A N 1.695 124.552 122.820 0.062 0.000 1.865 170 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 170 A C 2.452 180.131 177.584 0.159 0.000 1.191 170 A CA 1.890 54.000 52.037 0.122 0.000 0.623 170 A CB -0.752 18.363 19.000 0.191 0.000 0.826 170 A HN 0.390 nan 8.150 nan 0.000 0.444 171 A N -1.080 121.823 122.820 0.138 0.000 1.908 171 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 171 A C 2.310 180.116 177.584 0.370 0.000 1.181 171 A CA 2.470 54.659 52.037 0.253 0.000 0.627 171 A CB -1.371 17.692 19.000 0.105 0.000 0.818 171 A HN 0.461 nan 8.150 nan 0.000 0.445 172 T N 0.171 114.845 114.554 0.199 0.000 2.821 172 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 172 T C 2.332 177.130 174.700 0.164 0.000 1.046 172 T CA 1.956 64.154 62.100 0.164 0.000 1.139 172 T CB -0.362 68.559 68.868 0.088 0.000 0.871 172 T HN 0.802 nan 8.240 nan 0.000 0.454 173 S N 0.957 116.742 115.700 0.142 0.000 2.414 173 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 173 S C 2.080 176.752 174.600 0.119 0.000 1.022 173 S CA 0.323 58.588 58.200 0.109 0.000 0.958 173 S CB -0.629 62.620 63.200 0.082 0.000 0.797 173 S HN 0.483 nan 8.310 nan 0.000 0.493 174 I N 0.024 120.707 120.570 0.187 0.000 2.202 174 I HA -0.093 4.077 4.170 -0.000 0.000 0.242 174 I C 2.506 178.692 176.117 0.115 0.000 1.091 174 I CA 1.538 62.958 61.300 0.200 0.000 1.368 174 I CB -0.494 37.718 38.000 0.353 0.000 1.058 174 I HN 0.253 nan 8.210 nan 0.000 0.410 175 Y N 2.001 122.276 120.300 -0.042 0.000 2.165 175 Y HA -0.134 4.415 4.550 -0.000 0.000 0.286 175 Y C 1.852 177.639 175.900 -0.189 0.000 1.155 175 Y CA 1.211 59.104 58.100 -0.345 0.000 1.164 175 Y CB -0.576 37.646 38.460 -0.396 0.000 0.978 175 Y HN 0.300 nan 8.280 nan 0.000 0.513 176 G N 0.063 108.857 108.800 -0.010 0.000 2.273 176 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.280 176 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.280 176 G C 0.162 175.014 174.900 -0.080 0.000 1.047 176 G CA 0.145 45.212 45.100 -0.055 0.000 0.869 176 G HN 0.826 nan 8.290 nan 0.000 0.502 177 A N 0.221 123.059 122.820 0.029 0.000 2.425 177 A HA 0.673 4.993 4.320 -0.000 0.000 0.249 177 A C -1.028 176.573 177.584 0.029 0.000 1.084 177 A CA -0.823 51.243 52.037 0.050 0.000 0.781 177 A CB 0.319 19.452 19.000 0.222 0.000 1.019 177 A HN 0.261 nan 8.150 nan 0.000 0.490 178 P HA 0.158 nan 4.420 nan 0.000 0.266 178 P C 1.136 178.448 177.300 0.020 0.000 1.193 178 P CA 1.784 64.889 63.100 0.008 0.000 0.770 178 P CB 0.409 32.110 31.700 0.003 0.000 0.836 179 G N 1.898 110.707 108.800 0.015 0.000 2.200 179 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.268 179 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.268 179 G C 0.602 175.516 174.900 0.023 0.000 0.986 179 G CA 0.741 45.851 45.100 0.017 0.000 0.677 179 G HN 0.597 nan 8.290 nan 0.000 0.532 180 Q N -2.038 117.781 119.800 0.031 0.000 2.434 180 Q HA -0.102 4.238 4.340 -0.000 0.000 0.299 180 Q C 1.083 177.110 176.000 0.044 0.000 1.286 180 Q CA 1.787 57.616 55.803 0.043 0.000 0.872 180 Q CB -1.667 27.093 28.738 0.036 0.000 1.193 180 Q HN 2.116 nan 8.270 nan 0.000 0.466 181 A N 0.106 122.953 122.820 0.045 0.000 2.327 181 A HA 0.303 4.623 4.320 -0.000 0.000 0.255 181 A C 0.237 177.837 177.584 0.028 0.000 1.099 181 A CA -0.138 51.919 52.037 0.032 0.000 0.801 181 A CB 0.339 19.356 19.000 0.028 0.000 1.062 181 A HN 0.436 nan 8.150 nan 0.000 0.496 182 E N 0.787 120.987 120.200 0.001 0.000 2.415 182 E HA 0.172 4.522 4.350 -0.000 0.000 0.263 182 E C -2.021 174.521 176.600 -0.096 0.000 0.995 182 E CA -1.082 55.301 56.400 -0.028 0.000 0.915 182 E CB 0.060 29.742 29.700 -0.029 0.000 0.951 182 E HN 0.372 nan 8.360 nan 0.000 0.449 183 P HA 0.125 nan 4.420 nan 0.000 0.272 183 P C -2.510 174.589 177.300 -0.336 0.000 1.240 183 P CA -1.133 61.638 63.100 -0.550 0.000 0.791 183 P CB -0.247 31.148 31.700 -0.509 0.000 0.978 184 P HA -0.004 nan 4.420 nan 0.000 0.268 184 P C 0.702 177.960 177.300 -0.069 0.000 1.208 184 P CA 0.045 63.056 63.100 -0.148 0.000 0.777 184 P CB 0.420 32.062 31.700 -0.096 0.000 0.875 185 Q N 2.445 122.221 119.800 -0.040 0.000 2.170 185 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 185 Q C 1.907 177.898 176.000 -0.015 0.000 0.976 185 Q CA 2.148 57.934 55.803 -0.029 0.000 0.858 185 Q CB -1.087 27.635 28.738 -0.027 0.000 0.907 185 Q HN 0.529 nan 8.270 nan 0.000 0.433 186 A N -0.645 122.180 122.820 0.010 0.000 1.933 186 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 186 A C 1.923 179.540 177.584 0.055 0.000 1.175 186 A CA 1.337 53.391 52.037 0.029 0.000 0.628 186 A CB -0.854 18.174 19.000 0.047 0.000 0.814 186 A HN 0.540 nan 8.150 nan 0.000 0.444 187 F N 0.525 120.436 119.950 -0.064 0.000 2.206 187 F HA -0.029 4.498 4.527 -0.001 0.000 0.298 187 F C 1.867 177.642 175.800 -0.043 0.000 1.090 187 F CA 1.237 59.210 58.000 -0.045 0.000 1.323 187 F CB -0.180 38.769 39.000 -0.085 0.000 1.028 187 F HN 0.161 nan 8.300 nan 0.000 0.492 188 I N 0.231 120.733 120.570 -0.114 0.000 2.286 188 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 188 I C 1.902 177.910 176.117 -0.182 0.000 1.115 188 I CA 1.387 62.585 61.300 -0.170 0.000 1.392 188 I CB -0.620 37.336 38.000 -0.074 0.000 1.065 188 I HN 0.053 nan 8.210 nan 0.000 0.418 189 D N 0.722 121.046 120.400 -0.126 0.000 2.149 189 D HA -0.167 4.472 4.640 -0.000 0.000 0.198 189 D C 2.163 178.391 176.300 -0.120 0.000 0.990 189 D CA 1.045 54.986 54.000 -0.098 0.000 0.839 189 D CB -0.201 40.563 40.800 -0.059 0.000 0.948 189 D HN 0.320 nan 8.370 nan 0.000 0.460 190 E N 0.349 120.442 120.200 -0.178 0.000 2.072 190 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 190 E C 2.463 178.934 176.600 -0.214 0.000 0.985 190 E CA 0.316 56.605 56.400 -0.184 0.000 0.801 190 E CB -0.216 29.362 29.700 -0.204 0.000 0.750 190 E HN 0.164 nan 8.360 nan 0.000 0.452 191 V N 1.785 121.494 119.914 -0.343 0.000 2.343 191 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 191 V C 2.506 178.617 176.094 0.029 0.000 1.051 191 V CA 1.844 64.029 62.300 -0.191 0.000 1.036 191 V CB -0.963 30.710 31.823 -0.250 0.000 0.654 191 V HN 0.234 nan 8.190 nan 0.000 0.451 192 A N -0.240 122.556 122.820 -0.041 0.000 1.908 192 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 192 A C 2.305 179.911 177.584 0.036 0.000 1.181 192 A CA 2.060 54.094 52.037 -0.005 0.000 0.627 192 A CB -0.457 18.502 19.000 -0.068 0.000 0.818 192 A HN 0.557 nan 8.150 nan 0.000 0.445 193 K N -0.527 119.866 120.400 -0.013 0.000 2.148 193 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 193 K C 1.830 178.415 176.600 -0.025 0.000 1.050 193 K CA 1.214 57.490 56.287 -0.019 0.000 0.942 193 K CB -0.294 32.184 32.500 -0.038 0.000 0.724 193 K HN 0.315 nan 8.250 nan 0.000 0.446 194 V N 0.602 120.496 119.914 -0.033 0.000 2.343 194 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 194 V C 1.813 177.819 176.094 -0.147 0.000 1.051 194 V CA 1.685 63.924 62.300 -0.101 0.000 1.036 194 V CB -0.566 31.177 31.823 -0.133 0.000 0.654 194 V HN 0.239 nan 8.190 nan 0.000 0.451 195 Y N 0.819 121.055 120.300 -0.106 0.000 2.207 195 Y HA -0.226 4.325 4.550 0.001 0.000 0.287 195 Y C 2.531 178.367 175.900 -0.107 0.000 1.156 195 Y CA 1.923 59.962 58.100 -0.101 0.000 1.182 195 Y CB -0.285 38.126 38.460 -0.081 0.000 0.979 195 Y HN 0.370 nan 8.280 nan 0.000 0.521 196 E N -0.029 120.199 120.200 0.047 0.000 2.047 196 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 196 E C 2.150 178.714 176.600 -0.061 0.000 0.987 196 E CA 1.393 57.793 56.400 -0.001 0.000 0.799 196 E CB -0.321 29.380 29.700 0.002 0.000 0.752 196 E HN 0.427 nan 8.360 nan 0.000 0.449 197 I N 1.860 122.372 120.570 -0.096 0.000 2.194 197 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 197 I C 1.312 177.198 176.117 -0.384 0.000 1.093 197 I CA 0.947 62.159 61.300 -0.147 0.000 1.355 197 I CB -0.239 37.686 38.000 -0.124 0.000 1.046 197 I HN 0.067 nan 8.210 nan 0.000 0.413 198 N N 0.360 118.785 118.700 -0.458 0.000 2.313 198 N HA -0.016 4.724 4.740 -0.000 0.000 0.207 198 N C -0.092 174.933 175.510 -0.809 0.000 1.141 198 N CA 0.224 52.825 53.050 -0.747 0.000 0.830 198 N CB -0.346 37.889 38.487 -0.419 0.000 1.008 198 N HN 0.406 nan 8.380 nan 0.000 0.481 199 H N -1.766 117.291 119.070 -0.021 0.000 2.820 199 H HA -0.206 4.350 4.556 -0.001 0.000 0.295 199 H C 1.225 176.555 175.328 0.002 0.000 1.187 199 H CA 0.981 57.022 56.048 -0.012 0.000 1.144 199 H CB -1.801 27.950 29.762 -0.018 0.000 1.354 199 H HN 0.420 nan 8.280 nan 0.000 0.395 200 G N -0.563 108.261 108.800 0.039 0.000 2.253 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.209 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.209 200 G C 0.396 175.373 174.900 0.129 0.000 0.997 200 G CA -0.004 45.164 45.100 0.113 0.000 0.640 200 G HN 0.466 nan 8.290 nan 0.000 0.496 201 R N 1.206 121.680 120.500 -0.043 0.000 2.582 201 R HA 0.491 4.830 4.340 -0.000 0.000 0.271 201 R C 1.187 177.197 176.300 -0.485 0.000 1.078 201 R CA 0.302 56.321 56.100 -0.135 0.000 1.127 201 R CB 0.535 30.765 30.300 -0.117 0.000 1.038 201 R HN 0.319 nan 8.270 nan 0.000 0.500 202 G N 2.013 110.532 108.800 -0.468 0.000 2.653 202 G HA2 0.215 4.175 3.960 -0.000 0.000 0.265 202 G HA3 0.215 4.175 3.960 -0.000 0.000 0.265 202 G C -2.293 172.316 174.900 -0.484 0.000 1.237 202 G CA -0.958 43.693 45.100 -0.749 0.000 0.946 202 G HN 0.299 nan 8.290 nan 0.000 0.522 203 P HA 0.072 nan 4.420 nan 0.000 0.267 203 P C -0.145 177.071 177.300 -0.139 0.000 1.205 203 P CA -0.290 62.678 63.100 -0.219 0.000 0.765 203 P CB 0.556 32.179 31.700 -0.128 0.000 0.828 204 N N 2.112 120.740 118.700 -0.119 0.000 2.294 204 N HA -0.011 4.729 4.740 -0.000 0.000 0.248 204 N C 0.981 176.462 175.510 -0.049 0.000 1.300 204 N CA 0.023 53.029 53.050 -0.074 0.000 0.925 204 N CB -0.046 38.402 38.487 -0.066 0.000 1.188 204 N HN 0.353 nan 8.380 nan 0.000 0.512 205 Q N -0.867 118.913 119.800 -0.032 0.000 2.096 205 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 205 Q C 1.063 177.054 176.000 -0.016 0.000 0.982 205 Q CA 1.343 57.134 55.803 -0.019 0.000 0.850 205 Q CB -0.165 28.565 28.738 -0.013 0.000 0.901 205 Q HN 0.642 nan 8.270 nan 0.000 0.422 206 E N 1.072 121.260 120.200 -0.020 0.000 2.106 206 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 206 E C 1.939 178.529 176.600 -0.017 0.000 0.984 206 E CA 1.019 57.410 56.400 -0.016 0.000 0.806 206 E CB -0.070 29.620 29.700 -0.016 0.000 0.750 206 E HN 0.479 nan 8.360 nan 0.000 0.458 207 Q N -0.244 119.537 119.800 -0.031 0.000 2.172 207 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 207 Q C 2.097 178.088 176.000 -0.016 0.000 0.964 207 Q CA 0.935 56.717 55.803 -0.036 0.000 0.855 207 Q CB -0.128 28.566 28.738 -0.073 0.000 0.918 207 Q HN 0.102 nan 8.270 nan 0.000 0.444 208 M N 1.246 120.839 119.600 -0.012 0.000 2.080 208 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 208 M C 1.587 177.907 176.300 0.032 0.000 1.068 208 M CA 1.812 57.121 55.300 0.015 0.000 1.109 208 M CB -0.001 32.605 32.600 0.009 0.000 1.342 208 M HN -0.068 nan 8.290 nan 0.000 0.405 209 K N -0.314 120.097 120.400 0.019 0.000 2.032 209 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 209 K C 1.991 178.610 176.600 0.032 0.000 1.048 209 K CA 1.736 58.035 56.287 0.021 0.000 0.927 209 K CB -0.642 31.865 32.500 0.011 0.000 0.712 209 K HN 0.551 nan 8.250 nan 0.000 0.441 210 D N 1.147 121.563 120.400 0.028 0.000 2.123 210 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 210 D C 1.891 178.235 176.300 0.074 0.000 0.992 210 D CA 1.128 55.150 54.000 0.036 0.000 0.833 210 D CB 0.095 40.905 40.800 0.017 0.000 0.954 210 D HN 0.158 nan 8.370 nan 0.000 0.455 211 L N 0.256 121.537 121.223 0.096 0.000 2.093 211 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 211 L C 2.818 179.856 176.870 0.280 0.000 1.085 211 L CA 0.336 55.304 54.840 0.213 0.000 0.755 211 L CB -0.292 41.871 42.059 0.172 0.000 0.904 211 L HN 0.096 nan 8.230 nan 0.000 0.435 212 L N -0.749 120.558 121.223 0.140 0.000 1.994 212 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 212 L C 2.559 179.436 176.870 0.011 0.000 1.071 212 L CA 0.881 55.757 54.840 0.060 0.000 0.745 212 L CB -0.422 41.655 42.059 0.030 0.000 0.892 212 L HN 0.218 nan 8.230 nan 0.000 0.431 213 L N -0.437 120.801 121.223 0.025 0.000 2.013 213 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 213 L C 2.496 179.359 176.870 -0.012 0.000 1.073 213 L CA 2.243 57.082 54.840 -0.001 0.000 0.753 213 L CB -0.863 41.207 42.059 0.018 0.000 0.890 213 L HN 0.206 nan 8.230 nan 0.000 0.432 214 T N -0.087 114.509 114.554 0.071 0.000 2.684 214 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 214 T C 1.913 176.661 174.700 0.080 0.000 1.036 214 T CA 1.545 63.721 62.100 0.127 0.000 1.148 214 T CB -0.696 68.330 68.868 0.263 0.000 0.863 214 T HN 0.554 nan 8.240 nan 0.000 0.436 215 A N 1.479 124.297 122.820 -0.004 0.000 1.892 215 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 215 A C 2.371 179.722 177.584 -0.388 0.000 1.188 215 A CA 1.959 53.770 52.037 -0.377 0.000 0.631 215 A CB -0.758 17.885 19.000 -0.596 0.000 0.822 215 A HN 0.493 nan 8.150 nan 0.000 0.447 216 M N -1.129 118.280 119.600 -0.318 0.000 2.099 216 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 216 M C 2.074 177.991 176.300 -0.640 0.000 1.067 216 M CA 1.428 56.482 55.300 -0.409 0.000 1.124 216 M CB -0.475 31.951 32.600 -0.291 0.000 1.353 216 M HN 0.362 nan 8.290 nan 0.000 0.410 217 E N 0.217 120.125 120.200 -0.487 0.000 2.160 217 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 217 E C 1.885 178.367 176.600 -0.196 0.000 0.991 217 E CA 1.268 57.431 56.400 -0.394 0.000 0.810 217 E CB -0.188 29.428 29.700 -0.140 0.000 0.742 217 E HN 0.605 nan 8.360 nan 0.000 0.466 218 M N -0.256 119.272 119.600 -0.120 0.000 2.419 218 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 218 M C 1.974 178.268 176.300 -0.009 0.000 1.082 218 M CA 0.953 56.252 55.300 -0.002 0.000 1.119 218 M CB 0.165 32.837 32.600 0.121 0.000 1.398 218 M HN -0.083 nan 8.290 nan 0.000 0.453 219 K N -0.733 119.591 120.400 -0.127 0.000 2.099 219 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 219 K C 0.805 177.393 176.600 -0.019 0.000 1.047 219 K CA 0.598 56.825 56.287 -0.101 0.000 0.963 219 K CB 0.062 32.422 32.500 -0.233 0.000 0.759 219 K HN 0.361 nan 8.250 nan 0.000 0.451 220 H N 0.000 119.039 119.070 -0.052 0.000 2.539 220 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 220 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 220 H CB 0.000 29.737 29.762 -0.041 0.000 1.292 220 H HN 0.000 nan 8.280 nan 0.000 0.496