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 1l3a_1_C DATA FIRST_RESID 89 DATA SEQUENCE TPKVFVGYSI YKGKAALTVE PRSPEFSPLD SGAFKLSREG MVMLQFAPAA DATA SEQUENCE GVRQYDWSRK QVFSLSVTEI GSIISLGTKD SCEFFHDPNK GRSDEGRVRK DATA SEQUENCE VLKVEPLPDG SGHFFNLSVQ NKLINLDENI YIPVTKAEFA VLVSAFNFVM DATA SEQUENCE PYLLGWHTAV NSFKPEXXXX XXXXXXXSGA ELEWNLEHHH HHH 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 89 T HA 0.000 nan 4.350 nan 0.000 0.228 89 T C 0.000 174.683 174.700 -0.028 0.000 1.109 89 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 89 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 90 P HA 0.609 nan 4.420 nan 0.000 0.278 90 P C -0.540 176.729 177.300 -0.051 0.000 1.266 90 P CA -0.648 62.436 63.100 -0.027 0.000 0.807 90 P CB 1.084 32.777 31.700 -0.011 0.000 1.094 91 K N 0.268 120.632 120.400 -0.060 0.000 2.401 91 K HA 0.305 4.625 4.320 0.001 0.000 0.278 91 K C -0.983 175.530 176.600 -0.146 0.000 1.018 91 K CA -0.009 56.196 56.287 -0.136 0.000 0.981 91 K CB -0.113 32.313 32.500 -0.123 0.000 0.933 91 K HN 0.253 nan 8.250 nan 0.000 0.477 92 V N 5.513 125.273 119.914 -0.256 0.000 2.686 92 V HA 0.432 4.553 4.120 0.001 0.000 0.306 92 V C -1.082 174.826 176.094 -0.310 0.000 1.065 92 V CA -0.789 61.412 62.300 -0.166 0.000 0.894 92 V CB 1.299 33.070 31.823 -0.086 0.000 1.004 92 V HN 0.594 nan 8.190 nan 0.000 0.424 93 F N 4.287 124.219 119.950 -0.029 0.000 2.415 93 F HA 0.742 5.269 4.527 0.001 0.000 0.348 93 F C 0.362 176.139 175.800 -0.038 0.000 1.119 93 F CA -0.530 57.449 58.000 -0.035 0.000 1.069 93 F CB 1.849 40.824 39.000 -0.041 0.000 1.124 93 F HN 0.440 nan 8.300 nan 0.000 0.472 94 V N 0.279 120.252 119.914 0.099 0.000 3.164 94 V HA 1.103 5.224 4.120 0.001 0.000 0.313 94 V C -0.375 175.747 176.094 0.047 0.000 1.188 94 V CA -1.052 61.279 62.300 0.050 0.000 1.058 94 V CB 1.622 33.448 31.823 0.005 0.000 1.110 94 V HN 1.026 nan 8.190 nan 0.000 0.453 95 G N -0.430 108.389 108.800 0.031 0.000 2.219 95 G HA2 0.368 4.329 3.960 0.001 0.000 0.304 95 G HA3 0.368 4.329 3.960 0.001 0.000 0.304 95 G C -2.019 172.900 174.900 0.032 0.000 1.712 95 G CA -0.528 44.587 45.100 0.025 0.000 0.905 95 G HN 1.523 nan 8.290 nan 0.000 0.706 96 Y N 2.505 122.746 120.300 -0.098 0.000 2.359 96 Y HA 0.672 5.222 4.550 0.001 0.000 0.334 96 Y C 0.208 175.987 175.900 -0.203 0.000 1.058 96 Y CA -0.322 57.694 58.100 -0.140 0.000 1.244 96 Y CB 1.333 39.701 38.460 -0.153 0.000 1.187 96 Y HN 0.456 nan 8.280 nan 0.000 0.510 97 S N 6.819 122.050 115.700 -0.782 0.000 2.503 97 S HA 0.623 5.093 4.470 0.001 0.000 0.301 97 S C -0.849 173.025 174.600 -1.210 0.000 1.087 97 S CA -0.731 56.932 58.200 -0.895 0.000 1.042 97 S CB 1.022 63.755 63.200 -0.777 0.000 1.043 97 S HN 0.598 nan 8.310 nan 0.000 0.489 98 I N 3.060 123.012 120.570 -1.031 0.000 2.382 98 I HA 0.339 4.510 4.170 0.001 0.000 0.286 98 I C -1.399 174.295 176.117 -0.706 0.000 1.002 98 I CA -0.590 60.254 61.300 -0.761 0.000 1.135 98 I CB 1.051 38.738 38.000 -0.522 0.000 1.288 98 I HN 0.621 nan 8.210 nan 0.000 0.448 99 Y N 6.472 126.655 120.300 -0.196 0.000 2.331 99 Y HA 0.468 5.019 4.550 0.001 0.000 0.338 99 Y C 0.291 176.186 175.900 -0.008 0.000 0.976 99 Y CA -0.743 57.272 58.100 -0.142 0.000 1.137 99 Y CB 1.055 39.513 38.460 -0.003 0.000 1.172 99 Y HN 0.393 nan 8.280 nan 0.000 0.478 100 K N 0.851 121.356 120.400 0.174 0.000 2.279 100 K HA 0.454 4.774 4.320 0.001 0.000 0.238 100 K C 1.071 177.823 176.600 0.253 0.000 1.084 100 K CA -0.380 56.015 56.287 0.180 0.000 0.885 100 K CB 0.883 33.444 32.500 0.102 0.000 1.319 100 K HN 0.703 nan 8.250 nan 0.000 0.494 101 G N 0.854 109.756 108.800 0.171 0.000 2.459 101 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 101 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 101 G C 1.049 176.034 174.900 0.142 0.000 1.183 101 G CA 1.017 46.197 45.100 0.134 0.000 0.776 101 G HN 0.436 nan 8.290 nan 0.000 0.552 102 K N -0.101 120.394 120.400 0.159 0.000 2.352 102 K HA 0.526 4.846 4.320 0.001 0.000 0.194 102 K C 0.469 177.190 176.600 0.201 0.000 1.038 102 K CA 0.472 56.846 56.287 0.145 0.000 1.023 102 K CB 0.826 33.398 32.500 0.121 0.000 0.840 102 K HN 0.364 nan 8.250 nan 0.000 0.519 103 A N 0.540 123.509 122.820 0.247 0.000 2.599 103 A HA 0.758 5.078 4.320 0.001 0.000 0.290 103 A C -1.810 175.730 177.584 -0.073 0.000 1.101 103 A CA -0.671 51.471 52.037 0.174 0.000 0.674 103 A CB 1.326 20.408 19.000 0.137 0.000 1.277 103 A HN 0.054 nan 8.150 nan 0.000 0.419 104 A N -0.439 122.141 122.820 -0.400 0.000 2.413 104 A HA 0.850 5.171 4.320 0.001 0.000 0.307 104 A C -1.517 175.845 177.584 -0.370 0.000 1.087 104 A CA -0.484 51.184 52.037 -0.616 0.000 0.750 104 A CB 1.512 19.855 19.000 -1.096 0.000 1.296 104 A HN 2.046 nan 8.150 nan 0.000 0.423 105 L N 1.414 122.392 121.223 -0.408 0.000 2.439 105 L HA 0.705 5.045 4.340 0.001 0.000 0.270 105 L C -0.104 176.537 176.870 -0.382 0.000 0.972 105 L CA 0.194 54.768 54.840 -0.443 0.000 0.836 105 L CB 2.152 43.840 42.059 -0.618 0.000 1.255 105 L HN 0.877 nan 8.230 nan 0.000 0.404 106 T N 1.995 116.422 114.554 -0.211 0.000 2.823 106 T HA 0.820 5.171 4.350 0.001 0.000 0.279 106 T C -0.614 174.009 174.700 -0.128 0.000 0.998 106 T CA -0.729 61.254 62.100 -0.195 0.000 0.994 106 T CB 1.604 70.378 68.868 -0.156 0.000 0.960 106 T HN 0.370 nan 8.240 nan 0.000 0.448 107 V N 2.843 122.715 119.914 -0.069 0.000 2.487 107 V HA 0.657 4.778 4.120 0.001 0.000 0.298 107 V C -0.192 175.950 176.094 0.079 0.000 1.028 107 V CA -0.703 61.625 62.300 0.047 0.000 0.860 107 V CB 1.319 33.211 31.823 0.116 0.000 0.991 107 V HN 1.079 nan 8.190 nan 0.000 0.427 108 E N 6.761 127.011 120.200 0.083 0.000 2.292 108 E HA 0.526 4.877 4.350 0.001 0.000 0.272 108 E C -2.894 173.741 176.600 0.058 0.000 0.881 108 E CA -2.049 54.392 56.400 0.068 0.000 0.754 108 E CB 3.471 33.202 29.700 0.050 0.000 1.201 108 E HN 0.471 nan 8.360 nan 0.000 0.425 109 P HA 0.208 nan 4.420 nan 0.000 0.274 109 P C -1.091 176.202 177.300 -0.013 0.000 1.231 109 P CA -0.404 62.700 63.100 0.008 0.000 0.790 109 P CB 1.019 32.724 31.700 0.008 0.000 0.951 110 R N 1.132 121.613 120.500 -0.031 0.000 2.532 110 R HA 0.347 4.687 4.340 0.001 0.000 0.297 110 R C -0.194 176.083 176.300 -0.038 0.000 0.984 110 R CA -0.601 55.480 56.100 -0.031 0.000 0.884 110 R CB 1.481 31.765 30.300 -0.027 0.000 1.182 110 R HN 0.521 nan 8.270 nan 0.000 0.442 111 S N 4.767 120.450 115.700 -0.028 0.000 2.563 111 S HA 0.171 4.642 4.470 0.001 0.000 0.284 111 S C -1.857 172.727 174.600 -0.027 0.000 1.331 111 S CA -0.911 57.287 58.200 -0.004 0.000 1.047 111 S CB 0.540 63.755 63.200 0.025 0.000 0.859 111 S HN 0.491 nan 8.310 nan 0.000 0.514 112 P HA 0.326 nan 4.420 nan 0.000 0.277 112 P C -0.887 176.276 177.300 -0.228 0.000 1.271 112 P CA -0.455 62.538 63.100 -0.178 0.000 0.795 112 P CB 0.566 32.108 31.700 -0.264 0.000 1.101 113 E N -0.571 119.427 120.200 -0.337 0.000 2.227 113 E HA 0.526 4.877 4.350 0.001 0.000 0.268 113 E C -0.989 175.358 176.600 -0.421 0.000 0.907 113 E CA -0.440 55.831 56.400 -0.215 0.000 0.786 113 E CB 1.201 30.849 29.700 -0.086 0.000 1.191 113 E HN 0.316 nan 8.360 nan 0.000 0.411 114 F N 0.288 120.247 119.950 0.015 0.000 2.561 114 F HA 0.444 4.971 4.527 0.001 0.000 0.321 114 F C 0.260 176.138 175.800 0.130 0.000 1.065 114 F CA -0.818 57.217 58.000 0.058 0.000 0.934 114 F CB 2.215 41.204 39.000 -0.017 0.000 1.215 114 F HN 0.192 nan 8.300 nan 0.000 0.471 115 S N 3.306 119.238 115.700 0.386 0.000 2.594 115 S HA 0.559 5.030 4.470 0.001 0.000 0.296 115 S C -2.867 171.906 174.600 0.288 0.000 1.124 115 S CA -1.699 56.671 58.200 0.283 0.000 1.011 115 S CB 1.275 64.559 63.200 0.139 0.000 1.016 115 S HN 0.313 nan 8.310 nan 0.000 0.485 116 P HA 0.192 nan 4.420 nan 0.000 0.270 116 P C -0.099 177.101 177.300 -0.167 0.000 1.223 116 P CA -0.368 62.589 63.100 -0.237 0.000 0.785 116 P CB 0.891 32.451 31.700 -0.234 0.000 0.923 117 L N 0.224 121.290 121.223 -0.262 0.000 3.635 117 L HA 0.245 4.585 4.340 0.001 0.000 0.185 117 L C 1.378 178.166 176.870 -0.138 0.000 1.293 117 L CA 0.399 55.153 54.840 -0.144 0.000 1.200 117 L CB -0.181 41.810 42.059 -0.113 0.000 1.655 117 L HN 0.419 nan 8.230 nan 0.000 0.762 118 D N -3.310 117.004 120.400 -0.144 0.000 1.756 118 D HA -0.067 4.574 4.640 0.001 0.000 0.648 118 D C 1.041 177.279 176.300 -0.103 0.000 0.769 118 D CA 0.279 54.213 54.000 -0.110 0.000 1.133 118 D CB -0.166 40.591 40.800 -0.071 0.000 1.444 118 D HN 0.076 nan 8.370 nan 0.000 0.482 119 S N 0.611 116.252 115.700 -0.098 0.000 2.786 119 S HA 0.407 4.878 4.470 0.001 0.000 0.223 119 S C 1.696 176.245 174.600 -0.086 0.000 0.956 119 S CA 0.731 58.885 58.200 -0.076 0.000 0.961 119 S CB -0.099 63.067 63.200 -0.056 0.000 0.784 119 S HN 0.774 nan 8.310 nan 0.000 0.519 120 G N 0.655 109.378 108.800 -0.130 0.000 2.148 120 G HA2 -0.162 3.798 3.960 0.001 0.000 0.254 120 G HA3 -0.162 3.798 3.960 0.001 0.000 0.254 120 G C 0.082 174.902 174.900 -0.132 0.000 0.981 120 G CA 0.132 45.157 45.100 -0.125 0.000 0.670 120 G HN 0.906 nan 8.290 nan 0.000 0.528 121 A N -1.183 121.528 122.820 -0.180 0.000 2.387 121 A HA 0.979 5.300 4.320 0.001 0.000 0.298 121 A C -0.637 176.790 177.584 -0.261 0.000 1.165 121 A CA -0.793 51.188 52.037 -0.093 0.000 0.814 121 A CB 1.266 20.256 19.000 -0.016 0.000 1.357 121 A HN 0.608 nan 8.150 nan 0.000 0.443 122 F N -0.206 119.743 119.950 -0.003 0.000 2.594 122 F HA 0.661 5.188 4.527 0.001 0.000 0.335 122 F C 0.370 176.226 175.800 0.093 0.000 1.058 122 F CA -0.462 57.564 58.000 0.044 0.000 0.981 122 F CB 1.988 41.006 39.000 0.030 0.000 1.289 122 F HN 0.523 nan 8.300 nan 0.000 0.490 123 K N 1.791 122.404 120.400 0.354 0.000 2.443 123 K HA 0.483 4.803 4.320 0.001 0.000 0.252 123 K C -1.652 175.090 176.600 0.236 0.000 0.933 123 K CA -0.889 55.535 56.287 0.229 0.000 0.792 123 K CB 1.900 34.471 32.500 0.118 0.000 1.185 123 K HN 0.640 nan 8.250 nan 0.000 0.425 124 L N 3.753 125.058 121.223 0.137 0.000 2.500 124 L HA 0.118 4.459 4.340 0.001 0.000 0.272 124 L C 0.078 176.905 176.870 -0.072 0.000 1.149 124 L CA 1.040 55.826 54.840 -0.090 0.000 0.897 124 L CB 0.834 42.833 42.059 -0.099 0.000 1.178 124 L HN 0.748 nan 8.230 nan 0.000 0.473 125 S N 4.442 120.075 115.700 -0.112 0.000 2.526 125 S HA 0.332 4.803 4.470 0.001 0.000 0.220 125 S C 0.295 174.842 174.600 -0.088 0.000 1.017 125 S CA -0.166 57.998 58.200 -0.059 0.000 0.930 125 S CB 0.070 63.265 63.200 -0.008 0.000 0.856 125 S HN 0.670 nan 8.310 nan 0.000 0.497 126 R N 1.748 122.158 120.500 -0.151 0.000 2.522 126 R HA 0.206 4.547 4.340 0.001 0.000 0.273 126 R C -1.660 174.536 176.300 -0.174 0.000 1.133 126 R CA -0.319 55.702 56.100 -0.132 0.000 0.969 126 R CB 1.171 31.407 30.300 -0.106 0.000 1.235 126 R HN 0.141 nan 8.270 nan 0.000 0.433 127 E N 1.460 121.578 120.200 -0.137 0.000 2.392 127 E HA 0.234 4.585 4.350 0.001 0.000 0.259 127 E C 0.453 176.975 176.600 -0.129 0.000 1.108 127 E CA -0.223 56.095 56.400 -0.137 0.000 0.916 127 E CB 0.820 30.452 29.700 -0.113 0.000 0.989 127 E HN 0.677 nan 8.360 nan 0.000 0.432 128 G N 0.978 109.707 108.800 -0.118 0.000 2.588 128 G HA2 0.486 4.446 3.960 0.001 0.000 0.278 128 G HA3 0.486 4.446 3.960 0.001 0.000 0.278 128 G C -0.133 174.701 174.900 -0.110 0.000 1.307 128 G CA -0.321 44.721 45.100 -0.097 0.000 1.016 128 G HN 0.538 nan 8.290 nan 0.000 0.503 129 M N -2.649 116.889 119.600 -0.104 0.000 3.008 129 M HA 0.618 5.099 4.480 0.001 0.000 0.271 129 M C -1.849 174.382 176.300 -0.115 0.000 1.265 129 M CA -0.966 54.258 55.300 -0.127 0.000 0.817 129 M CB 1.769 34.298 32.600 -0.118 0.000 1.638 129 M HN 0.276 nan 8.290 nan 0.000 0.479 130 V N 1.635 121.466 119.914 -0.140 0.000 2.495 130 V HA 0.560 4.681 4.120 0.001 0.000 0.298 130 V C -0.845 175.243 176.094 -0.009 0.000 1.031 130 V CA -0.406 61.838 62.300 -0.093 0.000 0.871 130 V CB 1.801 33.487 31.823 -0.228 0.000 0.988 130 V HN 0.836 nan 8.190 nan 0.000 0.432 131 M N 6.155 125.779 119.600 0.039 0.000 2.180 131 M HA 0.561 5.042 4.480 0.001 0.000 0.350 131 M C -1.069 175.304 176.300 0.123 0.000 1.125 131 M CA -0.006 55.343 55.300 0.082 0.000 1.031 131 M CB 0.945 33.583 32.600 0.064 0.000 1.623 131 M HN 0.458 nan 8.290 nan 0.000 0.451 132 L N 4.837 126.178 121.223 0.197 0.000 2.317 132 L HA 0.529 4.870 4.340 0.001 0.000 0.281 132 L C -0.462 176.533 176.870 0.208 0.000 1.024 132 L CA -0.591 54.348 54.840 0.165 0.000 0.810 132 L CB 1.587 43.817 42.059 0.286 0.000 1.240 132 L HN 0.606 nan 8.230 nan 0.000 0.427 133 Q N 2.939 122.787 119.800 0.081 0.000 2.310 133 Q HA 0.513 4.854 4.340 0.001 0.000 0.270 133 Q C -1.581 174.529 176.000 0.183 0.000 1.025 133 Q CA -0.518 55.439 55.803 0.257 0.000 0.772 133 Q CB 2.643 31.548 28.738 0.279 0.000 1.253 133 Q HN 0.350 nan 8.270 nan 0.000 0.450 134 F N 1.140 121.206 119.950 0.192 0.000 2.443 134 F HA 0.739 5.267 4.527 0.001 0.000 0.335 134 F C 0.151 175.912 175.800 -0.065 0.000 1.104 134 F CA -0.766 57.271 58.000 0.062 0.000 1.013 134 F CB 1.784 40.822 39.000 0.064 0.000 1.136 134 F HN 0.491 nan 8.300 nan 0.000 0.470 135 A N 4.480 127.208 122.820 -0.153 0.000 2.398 135 A HA 0.761 5.081 4.320 0.001 0.000 0.301 135 A C -2.948 174.520 177.584 -0.193 0.000 1.041 135 A CA -1.779 50.005 52.037 -0.421 0.000 0.711 135 A CB 1.572 19.672 19.000 -1.500 0.000 1.240 135 A HN 0.389 nan 8.150 nan 0.000 0.420 136 P HA 0.407 nan 4.420 nan 0.000 0.278 136 P C 0.017 177.358 177.300 0.069 0.000 1.238 136 P CA 0.054 63.172 63.100 0.030 0.000 0.794 136 P CB 1.351 33.058 31.700 0.012 0.000 0.955 137 A N 2.314 125.204 122.820 0.116 0.000 2.407 137 A HA 0.453 4.774 4.320 0.001 0.000 0.248 137 A C 1.065 178.577 177.584 -0.120 0.000 1.082 137 A CA 0.242 52.243 52.037 -0.061 0.000 0.785 137 A CB -0.333 18.623 19.000 -0.073 0.000 1.020 137 A HN 0.594 nan 8.150 nan 0.000 0.489 138 A N 1.296 123.992 122.820 -0.207 0.000 2.551 138 A HA 0.622 4.943 4.320 0.001 0.000 0.252 138 A C 0.717 178.214 177.584 -0.146 0.000 1.199 138 A CA 0.785 52.742 52.037 -0.134 0.000 0.972 138 A CB -0.085 18.854 19.000 -0.101 0.000 1.153 138 A HN 2.264 nan 8.150 nan 0.000 0.559 139 G N -1.481 107.191 108.800 -0.213 0.000 2.349 139 G HA2 0.423 4.383 3.960 0.001 0.000 0.294 139 G HA3 0.423 4.383 3.960 0.001 0.000 0.294 139 G C -1.204 173.561 174.900 -0.225 0.000 1.380 139 G CA -0.271 44.724 45.100 -0.175 0.000 0.811 139 G HN 0.410 nan 8.290 nan 0.000 0.519 140 V N 1.617 121.437 119.914 -0.155 0.000 2.434 140 V HA 0.161 4.282 4.120 0.001 0.000 0.281 140 V C 1.336 177.315 176.094 -0.192 0.000 1.005 140 V CA 1.013 63.229 62.300 -0.140 0.000 1.089 140 V CB -0.077 31.697 31.823 -0.082 0.000 0.978 140 V HN 0.897 nan 8.190 nan 0.000 0.474 141 R N 2.313 122.672 120.500 -0.235 0.000 3.758 141 R HA -0.214 4.126 4.340 0.001 0.000 0.299 141 R C 0.020 176.071 176.300 -0.414 0.000 1.182 141 R CA 0.779 56.745 56.100 -0.224 0.000 0.809 141 R CB -1.482 28.763 30.300 -0.093 0.000 1.249 141 R HN 0.833 nan 8.270 nan 0.000 0.497 142 Q N -0.170 119.195 119.800 -0.725 0.000 2.356 142 Q HA 0.571 4.912 4.340 0.001 0.000 0.270 142 Q C -1.210 174.243 176.000 -0.912 0.000 1.058 142 Q CA -0.773 54.706 55.803 -0.540 0.000 0.802 142 Q CB 1.887 30.467 28.738 -0.264 0.000 1.303 142 Q HN 0.131 nan 8.270 nan 0.000 0.444 143 Y N -0.232 120.026 120.300 -0.070 0.000 2.512 143 Y HA 0.244 4.794 4.550 0.001 0.000 0.348 143 Y C -0.540 175.179 175.900 -0.302 0.000 0.990 143 Y CA -1.246 56.711 58.100 -0.239 0.000 1.033 143 Y CB 1.608 39.820 38.460 -0.414 0.000 1.259 143 Y HN 0.527 nan 8.280 nan 0.000 0.461 144 D N 1.545 121.838 120.400 -0.178 0.000 2.468 144 D HA 0.113 4.753 4.640 0.001 0.000 0.218 144 D C -0.305 175.907 176.300 -0.147 0.000 1.155 144 D CA -0.383 53.554 54.000 -0.105 0.000 0.924 144 D CB 0.170 40.942 40.800 -0.048 0.000 1.029 144 D HN 0.531 nan 8.370 nan 0.000 0.515 145 W N 1.987 123.353 121.300 0.110 0.000 2.721 145 W HA -0.027 4.633 4.660 0.001 0.000 0.245 145 W C 2.069 178.631 176.519 0.071 0.000 1.276 145 W CA -0.101 57.300 57.345 0.093 0.000 1.342 145 W CB 0.065 29.572 29.460 0.077 0.000 1.135 145 W HN 0.321 nan 8.180 nan 0.000 0.654 146 S N -0.296 115.524 115.700 0.199 0.000 2.461 146 S HA 0.003 4.473 4.470 0.001 0.000 0.228 146 S C 1.407 176.070 174.600 0.105 0.000 1.005 146 S CA 0.580 58.863 58.200 0.139 0.000 0.942 146 S CB -0.097 63.161 63.200 0.096 0.000 0.776 146 S HN 0.276 nan 8.310 nan 0.000 0.514 147 R N 1.731 122.279 120.500 0.079 0.000 2.609 147 R HA 0.135 4.475 4.340 0.001 0.000 0.326 147 R C -0.139 176.203 176.300 0.071 0.000 1.090 147 R CA -0.148 55.987 56.100 0.059 0.000 1.072 147 R CB 0.288 30.604 30.300 0.027 0.000 1.330 147 R HN 0.409 nan 8.270 nan 0.000 0.572 148 K N 0.404 120.881 120.400 0.129 0.000 2.295 148 K HA 0.125 4.446 4.320 0.001 0.000 0.270 148 K C -0.327 176.390 176.600 0.194 0.000 1.011 148 K CA -0.251 56.147 56.287 0.184 0.000 0.953 148 K CB 0.982 33.713 32.500 0.385 0.000 0.956 148 K HN -0.246 nan 8.250 nan 0.000 0.477 149 Q N 1.842 121.783 119.800 0.234 0.000 2.337 149 Q HA 0.367 4.708 4.340 0.001 0.000 0.266 149 Q C -0.973 175.233 176.000 0.343 0.000 1.023 149 Q CA -0.911 55.026 55.803 0.224 0.000 0.829 149 Q CB 2.347 31.168 28.738 0.139 0.000 1.306 149 Q HN 0.550 nan 8.270 nan 0.000 0.449 150 V N 2.757 122.846 119.914 0.292 0.000 2.667 150 V HA 0.584 4.704 4.120 0.001 0.000 0.308 150 V C -0.858 175.462 176.094 0.376 0.000 1.048 150 V CA -0.737 61.758 62.300 0.325 0.000 0.928 150 V CB 1.629 33.574 31.823 0.204 0.000 1.004 150 V HN 0.689 nan 8.190 nan 0.000 0.444 151 F N 3.035 123.135 119.950 0.249 0.000 2.607 151 F HA 0.533 5.060 4.527 0.001 0.000 0.322 151 F C 0.164 176.073 175.800 0.182 0.000 1.176 151 F CA -0.321 57.808 58.000 0.216 0.000 0.977 151 F CB 1.950 41.097 39.000 0.245 0.000 1.242 151 F HN 0.525 nan 8.300 nan 0.000 0.465 152 S N 6.329 121.943 115.700 -0.142 0.000 2.525 152 S HA 0.762 5.233 4.470 0.001 0.000 0.278 152 S C -0.945 173.645 174.600 -0.017 0.000 1.234 152 S CA -0.667 57.504 58.200 -0.047 0.000 1.058 152 S CB 1.246 64.375 63.200 -0.119 0.000 0.983 152 S HN 0.635 nan 8.310 nan 0.000 0.495 153 L N 3.474 124.694 121.223 -0.006 0.000 2.313 153 L HA 0.469 4.809 4.340 0.001 0.000 0.283 153 L C 0.702 177.474 176.870 -0.164 0.000 1.013 153 L CA -0.675 54.108 54.840 -0.096 0.000 0.816 153 L CB 1.918 43.896 42.059 -0.135 0.000 1.236 153 L HN 0.961 nan 8.230 nan 0.000 0.419 154 S N 1.368 116.966 115.700 -0.169 0.000 2.655 154 S HA 0.201 4.672 4.470 0.001 0.000 0.265 154 S C 1.371 175.859 174.600 -0.186 0.000 1.240 154 S CA -0.358 57.746 58.200 -0.160 0.000 0.986 154 S CB 1.528 64.652 63.200 -0.128 0.000 0.985 154 S HN 0.491 nan 8.310 nan 0.000 0.562 155 V N -1.366 118.449 119.914 -0.166 0.000 2.392 155 V HA -0.136 3.985 4.120 0.001 0.000 0.249 155 V C 2.088 178.098 176.094 -0.140 0.000 1.059 155 V CA 2.262 64.458 62.300 -0.173 0.000 1.051 155 V CB -2.206 29.521 31.823 -0.160 0.000 0.658 155 V HN 0.917 nan 8.190 nan 0.000 0.455 156 T N 0.388 114.880 114.554 -0.104 0.000 2.821 156 T HA -0.116 4.234 4.350 0.001 0.000 0.267 156 T C 1.809 176.487 174.700 -0.037 0.000 1.046 156 T CA 1.949 64.017 62.100 -0.054 0.000 1.139 156 T CB -0.306 68.549 68.868 -0.021 0.000 0.871 156 T HN 0.709 nan 8.240 nan 0.000 0.454 157 E N 0.604 120.730 120.200 -0.123 0.000 2.106 157 E HA -0.002 4.348 4.350 0.001 0.000 0.192 157 E C 2.083 178.607 176.600 -0.125 0.000 0.984 157 E CA 0.741 56.991 56.400 -0.250 0.000 0.806 157 E CB -0.219 29.076 29.700 -0.676 0.000 0.750 157 E HN 0.464 nan 8.360 nan 0.000 0.458 158 I N 0.987 121.448 120.570 -0.182 0.000 2.454 158 I HA -0.161 4.010 4.170 0.001 0.000 0.254 158 I C 2.428 178.536 176.117 -0.014 0.000 1.156 158 I CA 0.885 62.068 61.300 -0.195 0.000 1.433 158 I CB -0.345 37.404 38.000 -0.418 0.000 1.082 158 I HN 0.162 nan 8.210 nan 0.000 0.432 159 G N -0.200 108.592 108.800 -0.013 0.000 2.408 159 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 159 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 159 G C 1.752 176.707 174.900 0.092 0.000 1.150 159 G CA 0.780 45.898 45.100 0.029 0.000 0.776 159 G HN 0.337 nan 8.290 nan 0.000 0.542 160 S N 0.244 116.036 115.700 0.153 0.000 2.402 160 S HA -0.005 4.466 4.470 0.001 0.000 0.229 160 S C 2.250 176.967 174.600 0.194 0.000 1.021 160 S CA 0.402 58.719 58.200 0.196 0.000 0.974 160 S CB -0.065 63.338 63.200 0.338 0.000 0.800 160 S HN 0.238 nan 8.310 nan 0.000 0.484 161 I N 2.320 123.037 120.570 0.244 0.000 2.193 161 I HA -0.100 4.071 4.170 0.001 0.000 0.240 161 I C 2.293 178.527 176.117 0.195 0.000 1.084 161 I CA 1.170 62.624 61.300 0.257 0.000 1.365 161 I CB -1.356 36.853 38.000 0.349 0.000 1.064 161 I HN 0.366 nan 8.210 nan 0.000 0.410 162 I N -0.405 120.262 120.570 0.161 0.000 2.756 162 I HA -0.128 4.043 4.170 0.001 0.000 0.262 162 I C 1.893 178.079 176.117 0.116 0.000 1.225 162 I CA 1.377 62.743 61.300 0.110 0.000 1.472 162 I CB -0.529 37.533 38.000 0.103 0.000 1.094 162 I HN 0.190 nan 8.210 nan 0.000 0.454 163 S N 0.348 116.117 115.700 0.114 0.000 2.568 163 S HA 0.381 4.852 4.470 0.001 0.000 0.232 163 S C 0.485 175.139 174.600 0.090 0.000 0.975 163 S CA -0.597 57.657 58.200 0.089 0.000 0.949 163 S CB -0.426 62.812 63.200 0.064 0.000 0.829 163 S HN 0.362 nan 8.310 nan 0.000 0.479 164 L N 2.729 124.027 121.223 0.125 0.000 2.360 164 L HA 0.464 4.804 4.340 0.001 0.000 0.276 164 L C 1.147 178.061 176.870 0.072 0.000 1.121 164 L CA -0.388 54.493 54.840 0.068 0.000 0.845 164 L CB 0.726 42.790 42.059 0.008 0.000 1.143 164 L HN 0.445 nan 8.230 nan 0.000 0.452 165 G N 1.629 110.457 108.800 0.048 0.000 2.588 165 G HA2 0.198 4.159 3.960 0.001 0.000 0.281 165 G HA3 0.198 4.159 3.960 0.001 0.000 0.281 165 G C 0.837 175.788 174.900 0.085 0.000 1.236 165 G CA -0.270 44.864 45.100 0.057 0.000 0.969 165 G HN 0.668 nan 8.290 nan 0.000 0.504 166 T N -0.220 114.363 114.554 0.049 0.000 2.833 166 T HA -0.078 4.273 4.350 0.001 0.000 0.269 166 T C 1.694 176.350 174.700 -0.074 0.000 1.054 166 T CA 1.344 63.444 62.100 0.000 0.000 1.135 166 T CB -0.081 68.767 68.868 -0.035 0.000 0.869 166 T HN 0.484 nan 8.240 nan 0.000 0.466 167 K N 0.672 121.053 120.400 -0.031 0.000 2.414 167 K HA 0.188 4.509 4.320 0.001 0.000 0.204 167 K C -0.404 176.184 176.600 -0.020 0.000 1.026 167 K CA -0.170 56.084 56.287 -0.055 0.000 1.108 167 K CB 0.653 33.127 32.500 -0.044 0.000 0.855 167 K HN 0.286 nan 8.250 nan 0.000 0.517 168 D N 0.788 121.208 120.400 0.034 0.000 2.340 168 D HA 0.307 4.947 4.640 0.001 0.000 0.251 168 D C -0.085 176.217 176.300 0.003 0.000 1.080 168 D CA -0.015 53.990 54.000 0.008 0.000 0.971 168 D CB 1.831 42.628 40.800 -0.004 0.000 1.137 168 D HN -0.165 nan 8.370 nan 0.000 0.475 169 S N -0.717 114.936 115.700 -0.078 0.000 2.661 169 S HA 0.744 5.215 4.470 0.001 0.000 0.285 169 S C -0.702 173.774 174.600 -0.206 0.000 1.138 169 S CA -0.709 57.396 58.200 -0.158 0.000 0.855 169 S CB 1.681 64.788 63.200 -0.155 0.000 1.136 169 S HN 0.753 nan 8.310 nan 0.000 0.484 170 C N -0.105 119.006 119.300 -0.316 0.000 3.239 170 C HA 0.855 5.315 4.460 0.001 0.000 0.329 170 C C -1.310 173.327 174.990 -0.588 0.000 1.252 170 C CA -0.725 58.040 59.018 -0.421 0.000 1.323 170 C CB 0.797 28.256 27.740 -0.470 0.000 1.663 170 C HN 1.005 nan 8.230 nan 0.000 0.487 171 E N 0.531 120.370 120.200 -0.602 0.000 2.293 171 E HA 0.757 5.108 4.350 0.001 0.000 0.270 171 E C -1.882 174.414 176.600 -0.506 0.000 0.879 171 E CA -0.517 55.584 56.400 -0.497 0.000 0.756 171 E CB 1.753 31.331 29.700 -0.203 0.000 1.208 171 E HN 0.675 nan 8.360 nan 0.000 0.428 172 F N 3.400 123.341 119.950 -0.016 0.000 2.518 172 F HA 0.439 4.966 4.527 0.001 0.000 0.323 172 F C -0.682 175.228 175.800 0.184 0.000 1.129 172 F CA -1.134 56.911 58.000 0.075 0.000 0.920 172 F CB 1.470 40.494 39.000 0.040 0.000 1.160 172 F HN 0.374 nan 8.300 nan 0.000 0.440 173 F N 3.978 124.115 119.950 0.313 0.000 2.449 173 F HA 0.511 5.039 4.527 0.001 0.000 0.342 173 F C -0.958 175.077 175.800 0.390 0.000 1.127 173 F CA -0.431 57.732 58.000 0.271 0.000 0.975 173 F CB 0.694 39.803 39.000 0.181 0.000 1.146 173 F HN 0.471 nan 8.300 nan 0.000 0.444 174 H N 4.309 123.119 119.070 -0.433 0.000 2.538 174 H HA 0.409 4.966 4.556 0.001 0.000 0.353 174 H C -1.449 173.446 175.328 -0.721 0.000 1.109 174 H CA -1.087 54.656 56.048 -0.507 0.000 1.192 174 H CB 1.990 31.514 29.762 -0.397 0.000 1.555 174 H HN 0.538 nan 8.280 nan 0.000 0.518 175 D N 3.548 123.686 120.400 -0.437 0.000 2.937 175 D HA 0.159 4.800 4.640 0.001 0.000 0.215 175 D C -2.830 173.381 176.300 -0.148 0.000 1.274 175 D CA -1.900 51.924 54.000 -0.294 0.000 0.869 175 D CB 2.399 43.024 40.800 -0.292 0.000 1.675 175 D HN 0.178 nan 8.370 nan 0.000 0.538 176 P HA 0.202 nan 4.420 nan 0.000 0.257 176 P C -1.070 176.207 177.300 -0.038 0.000 1.227 176 P CA 0.213 63.270 63.100 -0.072 0.000 0.981 176 P CB -0.399 31.272 31.700 -0.047 0.000 1.044 177 N N 1.125 119.799 118.700 -0.042 0.000 2.411 177 N HA -0.159 4.581 4.740 0.001 0.000 0.286 177 N C 0.805 176.333 175.510 0.031 0.000 1.382 177 N CA 0.461 53.505 53.050 -0.009 0.000 0.630 177 N CB -0.675 37.809 38.487 -0.004 0.000 0.904 177 N HN 0.255 nan 8.380 nan 0.000 0.516 178 K N 1.495 121.930 120.400 0.059 0.000 1.981 178 K HA -0.129 4.192 4.320 0.001 0.000 0.228 178 K C 1.706 178.371 176.600 0.108 0.000 1.050 178 K CA 2.439 58.809 56.287 0.139 0.000 1.001 178 K CB -0.918 31.684 32.500 0.170 0.000 0.738 178 K HN 0.557 nan 8.250 nan 0.000 0.447 179 G N -0.896 107.949 108.800 0.076 0.000 2.583 179 G HA2 0.071 4.031 3.960 0.001 0.000 0.215 179 G HA3 0.071 4.031 3.960 0.001 0.000 0.215 179 G C -0.205 174.719 174.900 0.040 0.000 1.481 179 G CA 0.684 45.817 45.100 0.055 0.000 0.948 179 G HN 0.652 nan 8.290 nan 0.000 0.511 180 R N -1.705 118.812 120.500 0.029 0.000 3.749 180 R HA -0.258 4.082 4.340 0.001 0.000 0.527 180 R C 1.606 177.918 176.300 0.020 0.000 0.241 180 R CA 0.995 57.107 56.100 0.020 0.000 1.639 180 R CB -1.298 29.012 30.300 0.017 0.000 1.007 180 R HN 0.655 nan 8.270 nan 0.000 0.563 181 S N -0.307 115.402 115.700 0.015 0.000 2.593 181 S HA 0.118 4.589 4.470 0.001 0.000 0.217 181 S C 0.126 174.736 174.600 0.016 0.000 0.966 181 S CA 0.677 58.886 58.200 0.015 0.000 0.914 181 S CB 0.278 63.485 63.200 0.011 0.000 0.776 181 S HN 0.493 nan 8.310 nan 0.000 0.523 182 D N 1.086 121.497 120.400 0.019 0.000 2.333 182 D HA 0.047 4.687 4.640 0.001 0.000 0.225 182 D C 0.510 176.826 176.300 0.027 0.000 1.345 182 D CA -0.044 53.969 54.000 0.021 0.000 0.971 182 D CB 1.262 42.071 40.800 0.016 0.000 1.451 182 D HN 0.360 nan 8.370 nan 0.000 0.561 183 E N 2.504 122.727 120.200 0.038 0.000 2.047 183 E HA 0.166 4.517 4.350 0.001 0.000 0.191 183 E C 1.274 177.901 176.600 0.045 0.000 0.987 183 E CA 1.181 57.613 56.400 0.053 0.000 0.799 183 E CB 0.181 29.926 29.700 0.076 0.000 0.752 183 E HN 0.568 nan 8.360 nan 0.000 0.449 184 G N 0.708 109.533 108.800 0.040 0.000 2.390 184 G HA2 -0.155 3.805 3.960 0.001 0.000 0.202 184 G HA3 -0.155 3.805 3.960 0.001 0.000 0.202 184 G C 0.453 175.378 174.900 0.041 0.000 1.210 184 G CA -0.020 45.100 45.100 0.033 0.000 1.271 184 G HN 0.241 nan 8.290 nan 0.000 0.543 185 R N -1.569 118.958 120.500 0.044 0.000 2.230 185 R HA 0.365 4.705 4.340 0.001 0.000 0.165 185 R C -0.398 175.934 176.300 0.054 0.000 0.665 185 R CA 1.020 57.150 56.100 0.049 0.000 1.065 185 R CB 0.187 30.509 30.300 0.037 0.000 1.439 185 R HN 1.269 nan 8.270 nan 0.000 0.460 186 V N 1.920 121.861 119.914 0.046 0.000 2.667 186 V HA 0.792 4.913 4.120 0.001 0.000 0.308 186 V C -1.161 174.954 176.094 0.035 0.000 1.048 186 V CA -0.631 61.694 62.300 0.042 0.000 0.928 186 V CB 1.578 33.417 31.823 0.026 0.000 1.004 186 V HN 0.367 nan 8.190 nan 0.000 0.444 187 R N 3.940 124.467 120.500 0.045 0.000 2.739 187 R HA 0.704 5.044 4.340 0.001 0.000 0.271 187 R C -1.798 174.529 176.300 0.045 0.000 1.010 187 R CA -1.159 54.947 56.100 0.011 0.000 0.897 187 R CB 1.859 32.249 30.300 0.149 0.000 1.236 187 R HN 0.401 nan 8.270 nan 0.000 0.466 188 K N 1.638 122.053 120.400 0.026 0.000 2.397 188 K HA 0.486 4.806 4.320 0.001 0.000 0.253 188 K C -1.273 175.469 176.600 0.238 0.000 0.932 188 K CA -0.944 55.452 56.287 0.180 0.000 0.795 188 K CB 2.663 35.362 32.500 0.332 0.000 1.159 188 K HN 0.444 nan 8.250 nan 0.000 0.424 189 V N 3.570 123.571 119.914 0.145 0.000 2.483 189 V HA 0.348 4.469 4.120 0.001 0.000 0.297 189 V C -0.904 175.089 176.094 -0.169 0.000 1.027 189 V CA -1.008 61.344 62.300 0.087 0.000 0.855 189 V CB 1.831 33.738 31.823 0.140 0.000 0.995 189 V HN 0.579 nan 8.190 nan 0.000 0.424 190 L N 5.906 126.906 121.223 -0.371 0.000 2.287 190 L HA 0.631 4.972 4.340 0.001 0.000 0.287 190 L C -0.284 176.419 176.870 -0.279 0.000 1.022 190 L CA 0.085 54.636 54.840 -0.483 0.000 0.814 190 L CB 1.089 42.597 42.059 -0.919 0.000 1.217 190 L HN 0.571 nan 8.230 nan 0.000 0.420 191 K N 4.127 124.406 120.400 -0.203 0.000 2.207 191 K HA 0.748 5.069 4.320 0.001 0.000 0.255 191 K C -1.480 174.926 176.600 -0.324 0.000 0.941 191 K CA -0.889 55.267 56.287 -0.219 0.000 0.825 191 K CB 2.514 34.991 32.500 -0.039 0.000 1.119 191 K HN 0.388 nan 8.250 nan 0.000 0.430 192 V N 3.051 122.670 119.914 -0.493 0.000 2.447 192 V HA 0.302 4.423 4.120 0.001 0.000 0.292 192 V C -0.828 174.922 176.094 -0.574 0.000 1.021 192 V CA -0.713 61.191 62.300 -0.660 0.000 0.850 192 V CB 1.389 32.747 31.823 -0.774 0.000 1.005 192 V HN 0.798 nan 8.190 nan 0.000 0.426 193 E N 5.819 125.524 120.200 -0.824 0.000 2.393 193 E HA 0.489 4.840 4.350 0.001 0.000 0.273 193 E C -2.864 173.436 176.600 -0.500 0.000 0.918 193 E CA -2.169 53.874 56.400 -0.594 0.000 0.773 193 E CB 3.214 32.511 29.700 -0.670 0.000 1.275 193 E HN 0.366 nan 8.360 nan 0.000 0.451 194 P HA 0.025 nan 4.420 nan 0.000 0.269 194 P C -0.422 176.762 177.300 -0.193 0.000 1.209 194 P CA 0.082 62.835 63.100 -0.579 0.000 0.776 194 P CB 0.733 32.147 31.700 -0.476 0.000 0.876 195 L N 4.443 125.600 121.223 -0.110 0.000 2.436 195 L HA 0.141 4.482 4.340 0.001 0.000 0.265 195 L C -0.908 175.994 176.870 0.054 0.000 1.168 195 L CA -1.700 53.208 54.840 0.113 0.000 0.815 195 L CB -0.031 42.090 42.059 0.103 0.000 1.109 195 L HN 0.275 nan 8.230 nan 0.000 0.462 196 P HA -0.215 nan 4.420 nan 0.000 0.216 196 P C 0.766 178.076 177.300 0.018 0.000 1.157 196 P CA 1.465 64.595 63.100 0.050 0.000 0.880 196 P CB 0.024 31.757 31.700 0.055 0.000 0.791 197 D N -2.054 118.358 120.400 0.021 0.000 2.264 197 D HA -0.005 4.636 4.640 0.001 0.000 0.208 197 D C 1.418 177.709 176.300 -0.015 0.000 0.966 197 D CA 1.218 55.222 54.000 0.007 0.000 0.864 197 D CB -1.131 39.679 40.800 0.016 0.000 0.933 197 D HN 0.270 nan 8.370 nan 0.000 0.499 198 G N -0.302 108.476 108.800 -0.036 0.000 2.141 198 G HA2 -0.313 3.647 3.960 0.001 0.000 0.242 198 G HA3 -0.313 3.647 3.960 0.001 0.000 0.242 198 G C 0.947 175.802 174.900 -0.074 0.000 0.982 198 G CA 0.673 45.727 45.100 -0.077 0.000 0.662 198 G HN 0.773 nan 8.290 nan 0.000 0.527 199 S N -0.636 115.038 115.700 -0.043 0.000 2.631 199 S HA 0.590 5.061 4.470 0.001 0.000 0.217 199 S C 1.264 175.848 174.600 -0.028 0.000 0.958 199 S CA 0.963 59.150 58.200 -0.022 0.000 0.920 199 S CB 0.652 63.857 63.200 0.008 0.000 0.776 199 S HN 2.229 nan 8.310 nan 0.000 0.517 200 G N -0.107 108.636 108.800 -0.094 0.000 2.404 200 G HA2 0.311 4.272 3.960 0.001 0.000 0.253 200 G HA3 0.311 4.272 3.960 0.001 0.000 0.253 200 G C -1.785 172.955 174.900 -0.267 0.000 1.253 200 G CA -0.864 44.174 45.100 -0.103 0.000 0.917 200 G HN 0.335 nan 8.290 nan 0.000 0.480 201 H N -1.003 118.006 119.070 -0.102 0.000 2.894 201 H HA 0.661 5.218 4.556 0.001 0.000 0.368 201 H C -1.044 174.331 175.328 0.079 0.000 1.181 201 H CA -0.179 55.784 56.048 -0.142 0.000 1.146 201 H CB 2.199 31.776 29.762 -0.310 0.000 1.839 201 H HN 0.601 nan 8.280 nan 0.000 0.557 202 F N -0.276 119.766 119.950 0.153 0.000 2.538 202 F HA 0.628 5.155 4.527 0.001 0.000 0.325 202 F C -1.577 174.320 175.800 0.163 0.000 1.066 202 F CA -1.355 56.659 58.000 0.023 0.000 0.946 202 F CB 0.817 39.600 39.000 -0.361 0.000 1.199 202 F HN 0.102 nan 8.300 nan 0.000 0.473 203 F N 2.013 122.070 119.950 0.178 0.000 2.427 203 F HA 0.409 4.937 4.527 0.001 0.000 0.348 203 F C -0.396 175.537 175.800 0.221 0.000 1.125 203 F CA -0.987 57.148 58.000 0.225 0.000 0.989 203 F CB 1.574 40.763 39.000 0.315 0.000 1.165 203 F HN 0.641 nan 8.300 nan 0.000 0.442 204 N N 3.422 122.303 118.700 0.302 0.000 2.407 204 N HA 0.512 5.253 4.740 0.001 0.000 0.277 204 N C -1.918 173.532 175.510 -0.099 0.000 0.995 204 N CA -0.494 52.647 53.050 0.151 0.000 0.903 204 N CB 1.110 39.776 38.487 0.298 0.000 1.218 204 N HN 0.486 nan 8.380 nan 0.000 0.487 205 L N 2.865 123.889 121.223 -0.332 0.000 2.287 205 L HA 0.603 4.943 4.340 0.001 0.000 0.287 205 L C -0.773 175.962 176.870 -0.225 0.000 1.022 205 L CA -0.096 54.465 54.840 -0.464 0.000 0.814 205 L CB 1.290 42.758 42.059 -0.985 0.000 1.217 205 L HN 0.476 nan 8.230 nan 0.000 0.420 206 S N 3.653 119.278 115.700 -0.125 0.000 2.449 206 S HA 0.775 5.245 4.470 0.001 0.000 0.310 206 S C -0.929 173.673 174.600 0.004 0.000 1.096 206 S CA -0.503 57.675 58.200 -0.037 0.000 1.095 206 S CB 1.459 64.662 63.200 0.005 0.000 1.007 206 S HN 0.415 nan 8.310 nan 0.000 0.474 207 V N 4.506 124.430 119.914 0.016 0.000 2.483 207 V HA 0.477 4.597 4.120 0.001 0.000 0.297 207 V C -0.730 175.390 176.094 0.044 0.000 1.027 207 V CA -0.725 61.600 62.300 0.043 0.000 0.855 207 V CB 1.668 33.517 31.823 0.042 0.000 0.995 207 V HN 0.806 nan 8.190 nan 0.000 0.424 208 Q N 3.894 123.728 119.800 0.056 0.000 2.340 208 Q HA 0.516 4.856 4.340 0.001 0.000 0.268 208 Q C -0.575 175.455 176.000 0.050 0.000 1.031 208 Q CA -0.445 55.390 55.803 0.053 0.000 0.804 208 Q CB 2.489 31.266 28.738 0.065 0.000 1.286 208 Q HN 0.823 nan 8.270 nan 0.000 0.448 209 N N 1.766 120.491 118.700 0.041 0.000 2.352 209 N HA 0.228 4.968 4.740 0.001 0.000 0.291 209 N C -0.564 174.966 175.510 0.033 0.000 1.040 209 N CA -0.578 52.494 53.050 0.037 0.000 0.864 209 N CB 1.219 39.725 38.487 0.032 0.000 1.440 209 N HN 0.342 nan 8.380 nan 0.000 0.483 210 K N 2.916 123.336 120.400 0.033 0.000 2.353 210 K HA 0.221 4.541 4.320 0.001 0.000 0.195 210 K C 1.382 177.997 176.600 0.025 0.000 1.031 210 K CA 0.061 56.365 56.287 0.029 0.000 1.079 210 K CB 0.345 32.864 32.500 0.032 0.000 0.857 210 K HN 0.590 nan 8.250 nan 0.000 0.535 211 L N 0.314 121.552 121.223 0.024 0.000 2.610 211 L HA 0.102 4.443 4.340 0.001 0.000 0.232 211 L C 1.319 178.201 176.870 0.019 0.000 1.149 211 L CA 0.665 55.517 54.840 0.021 0.000 0.872 211 L CB -0.314 41.757 42.059 0.021 0.000 0.992 211 L HN 0.054 nan 8.230 nan 0.000 0.447 212 I N -1.883 118.699 120.570 0.020 0.000 2.601 212 I HA 0.147 4.318 4.170 0.001 0.000 0.302 212 I C 0.315 176.443 176.117 0.018 0.000 0.536 212 I CA -0.230 61.081 61.300 0.018 0.000 3.137 212 I CB 0.639 38.650 38.000 0.020 0.000 1.543 212 I HN -0.041 nan 8.210 nan 0.000 0.537 213 N N -0.238 118.473 118.700 0.018 0.000 2.092 213 N HA 0.076 4.817 4.740 0.001 0.000 0.218 213 N C -1.103 174.418 175.510 0.018 0.000 1.428 213 N CA -0.146 52.914 53.050 0.017 0.000 0.961 213 N CB 0.233 38.728 38.487 0.014 0.000 1.148 213 N HN 0.199 nan 8.380 nan 0.000 0.586 214 L N 1.650 122.886 121.223 0.021 0.000 2.369 214 L HA 0.460 4.800 4.340 0.001 0.000 0.279 214 L C -0.615 176.269 176.870 0.024 0.000 1.108 214 L CA 0.475 55.328 54.840 0.022 0.000 0.852 214 L CB 0.648 42.722 42.059 0.025 0.000 1.169 214 L HN 0.208 nan 8.230 nan 0.000 0.452 215 D N 3.768 124.180 120.400 0.020 0.000 2.405 215 D HA 0.256 4.896 4.640 0.001 0.000 0.264 215 D C -0.803 175.505 176.300 0.014 0.000 1.240 215 D CA -0.300 53.712 54.000 0.020 0.000 0.893 215 D CB 0.611 41.421 40.800 0.017 0.000 1.198 215 D HN 0.614 nan 8.370 nan 0.000 0.514 216 E N 1.381 121.590 120.200 0.015 0.000 2.283 216 E HA 0.496 4.846 4.350 0.001 0.000 0.271 216 E C -0.591 176.007 176.600 -0.004 0.000 1.031 216 E CA -0.795 55.610 56.400 0.008 0.000 0.868 216 E CB 1.298 31.006 29.700 0.013 0.000 1.094 216 E HN 0.241 nan 8.360 nan 0.000 0.401 217 N N 1.571 120.266 118.700 -0.008 0.000 2.425 217 N HA 0.378 5.119 4.740 0.001 0.000 0.289 217 N C -1.813 173.694 175.510 -0.005 0.000 1.074 217 N CA -0.345 52.696 53.050 -0.016 0.000 0.905 217 N CB 1.079 39.562 38.487 -0.007 0.000 1.586 217 N HN 0.327 nan 8.380 nan 0.000 0.490 218 I N 2.766 123.319 120.570 -0.029 0.000 2.499 218 I HA 0.306 4.477 4.170 0.001 0.000 0.288 218 I C -1.353 174.824 176.117 0.100 0.000 1.048 218 I CA -0.905 60.413 61.300 0.031 0.000 1.062 218 I CB 1.613 39.619 38.000 0.010 0.000 1.238 218 I HN 0.521 nan 8.210 nan 0.000 0.426 219 Y N 7.355 127.677 120.300 0.037 0.000 2.409 219 Y HA 0.778 5.329 4.550 0.001 0.000 0.339 219 Y C -1.087 174.902 175.900 0.148 0.000 1.033 219 Y CA -0.777 57.362 58.100 0.064 0.000 1.094 219 Y CB 1.737 40.160 38.460 -0.062 0.000 1.210 219 Y HN 0.499 nan 8.280 nan 0.000 0.456 220 I N 8.691 129.161 120.570 -0.167 0.000 2.685 220 I HA 0.380 4.551 4.170 0.001 0.000 0.289 220 I C -2.904 173.153 176.117 -0.101 0.000 1.292 220 I CA -2.381 58.904 61.300 -0.025 0.000 1.050 220 I CB 2.692 40.735 38.000 0.071 0.000 1.301 220 I HN 0.454 nan 8.210 nan 0.000 0.425 221 P HA 0.244 nan 4.420 nan 0.000 0.284 221 P C -1.279 176.067 177.300 0.077 0.000 1.253 221 P CA -0.260 62.889 63.100 0.081 0.000 0.800 221 P CB 1.940 33.728 31.700 0.146 0.000 0.961 222 V N 3.119 123.112 119.914 0.132 0.000 2.407 222 V HA 0.230 4.350 4.120 0.001 0.000 0.291 222 V C 1.068 177.246 176.094 0.140 0.000 1.018 222 V CA -0.496 61.870 62.300 0.109 0.000 0.842 222 V CB 1.213 33.125 31.823 0.149 0.000 0.996 222 V HN 0.731 nan 8.190 nan 0.000 0.426 223 T N 1.234 115.850 114.554 0.103 0.000 2.795 223 T HA 0.096 4.446 4.350 0.001 0.000 0.314 223 T C 1.226 176.001 174.700 0.125 0.000 1.069 223 T CA 0.058 62.214 62.100 0.093 0.000 1.071 223 T CB 0.867 69.779 68.868 0.073 0.000 0.988 223 T HN 0.699 nan 8.240 nan 0.000 0.543 224 K N 0.661 121.116 120.400 0.090 0.000 2.103 224 K HA -0.151 4.170 4.320 0.001 0.000 0.207 224 K C 2.414 179.100 176.600 0.143 0.000 1.048 224 K CA 1.376 57.729 56.287 0.109 0.000 0.930 224 K CB -0.869 31.666 32.500 0.059 0.000 0.716 224 K HN 0.752 nan 8.250 nan 0.000 0.444 225 A N 1.406 124.284 122.820 0.098 0.000 1.877 225 A HA -0.191 4.130 4.320 0.001 0.000 0.216 225 A C 1.818 179.448 177.584 0.077 0.000 1.186 225 A CA 1.773 53.855 52.037 0.075 0.000 0.620 225 A CB -0.473 18.560 19.000 0.055 0.000 0.822 225 A HN 0.511 nan 8.150 nan 0.000 0.443 226 E N -1.590 118.674 120.200 0.107 0.000 2.150 226 E HA -0.140 4.211 4.350 0.001 0.000 0.193 226 E C 1.677 178.327 176.600 0.084 0.000 0.985 226 E CA 1.038 57.505 56.400 0.113 0.000 0.814 226 E CB -0.235 29.533 29.700 0.113 0.000 0.752 226 E HN 0.662 nan 8.360 nan 0.000 0.466 227 F N 1.294 121.237 119.950 -0.012 0.000 2.186 227 F HA -0.099 4.428 4.527 0.001 0.000 0.299 227 F C 2.219 177.973 175.800 -0.078 0.000 1.090 227 F CA 1.144 59.132 58.000 -0.021 0.000 1.307 227 F CB -0.142 38.898 39.000 0.066 0.000 1.019 227 F HN -0.050 nan 8.300 nan 0.000 0.489 228 A N -0.679 122.179 122.820 0.065 0.000 1.969 228 A HA -0.090 4.230 4.320 0.001 0.000 0.218 228 A C 2.275 179.751 177.584 -0.180 0.000 1.169 228 A CA 1.669 53.686 52.037 -0.035 0.000 0.635 228 A CB -1.207 17.803 19.000 0.016 0.000 0.810 228 A HN 0.215 nan 8.150 nan 0.000 0.445 229 V N 0.201 119.974 119.914 -0.236 0.000 2.358 229 V HA -0.245 3.875 4.120 0.001 0.000 0.246 229 V C 2.541 178.319 176.094 -0.527 0.000 1.047 229 V CA 1.868 63.928 62.300 -0.401 0.000 1.035 229 V CB -0.763 30.709 31.823 -0.584 0.000 0.658 229 V HN 0.574 nan 8.190 nan 0.000 0.452 230 L N -0.487 120.376 121.223 -0.601 0.000 2.046 230 L HA -0.148 4.192 4.340 0.001 0.000 0.208 230 L C 2.498 178.829 176.870 -0.899 0.000 1.077 230 L CA 1.139 55.425 54.840 -0.923 0.000 0.747 230 L CB -0.705 40.740 42.059 -1.023 0.000 0.896 230 L HN 0.198 nan 8.230 nan 0.000 0.432 231 V N -0.983 118.576 119.914 -0.593 0.000 2.343 231 V HA -0.301 3.819 4.120 0.001 0.000 0.247 231 V C 2.710 178.712 176.094 -0.154 0.000 1.051 231 V CA 2.058 64.172 62.300 -0.310 0.000 1.036 231 V CB -0.315 31.393 31.823 -0.192 0.000 0.654 231 V HN 0.442 nan 8.190 nan 0.000 0.451 232 S N -0.353 115.243 115.700 -0.173 0.000 2.356 232 S HA -0.170 4.300 4.470 0.001 0.000 0.223 232 S C 2.152 176.729 174.600 -0.039 0.000 1.032 232 S CA 1.639 59.784 58.200 -0.092 0.000 1.005 232 S CB -0.342 62.782 63.200 -0.128 0.000 0.867 232 S HN 0.608 nan 8.310 nan 0.000 0.449 233 A N 0.961 123.702 122.820 -0.132 0.000 1.902 233 A HA 0.038 4.359 4.320 0.001 0.000 0.217 233 A C 1.921 179.656 177.584 0.252 0.000 1.181 233 A CA 1.417 53.448 52.037 -0.011 0.000 0.623 233 A CB -0.950 17.956 19.000 -0.156 0.000 0.818 233 A HN 0.588 nan 8.150 nan 0.000 0.443 234 F N 0.729 120.665 119.950 -0.023 0.000 2.171 234 F HA -0.111 4.417 4.527 0.001 0.000 0.300 234 F C 2.306 178.106 175.800 0.001 0.000 1.090 234 F CA 0.819 58.809 58.000 -0.017 0.000 1.293 234 F CB -1.067 37.898 39.000 -0.059 0.000 1.013 234 F HN 0.263 nan 8.300 nan 0.000 0.486 235 N N -0.226 118.598 118.700 0.207 0.000 2.188 235 N HA -0.193 4.548 4.740 0.001 0.000 0.184 235 N C 1.932 177.518 175.510 0.127 0.000 1.018 235 N CA 0.802 53.922 53.050 0.117 0.000 0.858 235 N CB -0.613 37.927 38.487 0.087 0.000 0.989 235 N HN 0.271 nan 8.380 nan 0.000 0.426 236 F N 1.835 121.818 119.950 0.056 0.000 2.113 236 F HA -0.137 4.391 4.527 0.001 0.000 0.297 236 F C 2.137 178.032 175.800 0.159 0.000 1.103 236 F CA 1.108 59.158 58.000 0.084 0.000 1.248 236 F CB -0.375 38.645 39.000 0.032 0.000 0.999 236 F HN -0.111 nan 8.300 nan 0.000 0.475 237 V N -1.567 118.375 119.914 0.045 0.000 3.129 237 V HA -0.124 3.997 4.120 0.001 0.000 0.259 237 V C 2.208 178.265 176.094 -0.061 0.000 1.116 237 V CA 1.220 63.490 62.300 -0.049 0.000 1.127 237 V CB -1.014 30.843 31.823 0.058 0.000 0.742 237 V HN 0.487 nan 8.190 nan 0.000 0.474 238 M N 2.601 122.147 119.600 -0.089 0.000 2.110 238 M HA -0.074 4.407 4.480 0.001 0.000 0.257 238 M C -0.054 176.103 176.300 -0.238 0.000 1.071 238 M CA 2.763 57.964 55.300 -0.164 0.000 1.096 238 M CB -1.598 30.902 32.600 -0.166 0.000 1.300 238 M HN 0.313 nan 8.290 nan 0.000 0.411 239 P HA -0.196 nan 4.420 nan 0.000 0.216 239 P C 1.141 178.253 177.300 -0.314 0.000 1.153 239 P CA 1.875 64.744 63.100 -0.384 0.000 0.858 239 P CB -0.517 30.939 31.700 -0.407 0.000 0.789 240 Y N -0.174 119.957 120.300 -0.281 0.000 2.293 240 Y HA -0.067 4.484 4.550 0.001 0.000 0.291 240 Y C 2.642 178.445 175.900 -0.161 0.000 1.137 240 Y CA 0.771 58.638 58.100 -0.388 0.000 1.202 240 Y CB -1.253 36.838 38.460 -0.615 0.000 0.990 240 Y HN -0.174 nan 8.280 nan 0.000 0.537 241 L N -0.711 120.493 121.223 -0.033 0.000 2.291 241 L HA -0.134 4.206 4.340 0.001 0.000 0.214 241 L C 1.621 178.452 176.870 -0.066 0.000 1.120 241 L CA 0.906 55.712 54.840 -0.058 0.000 0.799 241 L CB -0.364 41.628 42.059 -0.111 0.000 0.925 241 L HN 0.306 nan 8.230 nan 0.000 0.446 242 L N -0.693 120.481 121.223 -0.082 0.000 2.529 242 L HA 0.196 4.537 4.340 0.001 0.000 0.223 242 L C 1.521 178.507 176.870 0.194 0.000 1.113 242 L CA 0.540 55.347 54.840 -0.056 0.000 0.861 242 L CB -0.126 41.707 42.059 -0.377 0.000 1.012 242 L HN 0.426 nan 8.230 nan 0.000 0.461 243 G N -1.191 107.772 108.800 0.271 0.000 2.159 243 G HA2 -0.280 3.680 3.960 0.001 0.000 0.256 243 G HA3 -0.280 3.680 3.960 0.001 0.000 0.256 243 G C 0.342 175.454 174.900 0.354 0.000 0.977 243 G CA 0.170 45.508 45.100 0.397 0.000 0.652 243 G HN 0.335 nan 8.290 nan 0.000 0.531 244 W N 0.739 122.044 121.300 0.009 0.000 2.611 244 W HA 0.121 4.782 4.660 0.001 0.000 0.251 244 W C 2.332 178.726 176.519 -0.207 0.000 1.265 244 W CA 1.329 58.606 57.345 -0.115 0.000 1.295 244 W CB -0.720 28.662 29.460 -0.130 0.000 1.129 244 W HN 0.853 nan 8.180 nan 0.000 0.630 245 H N -2.920 116.063 119.070 -0.144 0.000 2.436 245 H HA -0.024 4.533 4.556 0.001 0.000 0.294 245 H C 2.086 177.319 175.328 -0.159 0.000 1.048 245 H CA 1.845 57.736 56.048 -0.261 0.000 1.353 245 H CB -0.811 28.707 29.762 -0.407 0.000 1.414 245 H HN 0.009 nan 8.280 nan 0.000 0.536 246 T N -2.156 111.981 114.554 -0.695 0.000 3.014 246 T HA 0.222 4.573 4.350 0.001 0.000 0.263 246 T C 2.198 176.705 174.700 -0.321 0.000 1.078 246 T CA 0.408 62.210 62.100 -0.498 0.000 1.135 246 T CB -0.214 68.342 68.868 -0.519 0.000 0.895 246 T HN 0.499 nan 8.240 nan 0.000 0.480 247 A N 1.115 123.745 122.820 -0.317 0.000 1.854 247 A HA 0.196 4.517 4.320 0.001 0.000 0.214 247 A C 2.504 179.680 177.584 -0.680 0.000 1.192 247 A CA 1.096 52.928 52.037 -0.341 0.000 0.611 247 A CB -1.128 17.668 19.000 -0.339 0.000 0.832 247 A HN 0.343 nan 8.150 nan 0.000 0.442 248 V N 0.930 120.309 119.914 -0.892 0.000 2.867 248 V HA -0.198 3.922 4.120 0.001 0.000 0.260 248 V C 1.857 177.496 176.094 -0.757 0.000 1.099 248 V CA 2.118 63.585 62.300 -1.389 0.000 1.122 248 V CB -1.049 30.350 31.823 -0.706 0.000 0.708 248 V HN 0.596 nan 8.190 nan 0.000 0.490 249 N N 0.092 118.547 118.700 -0.408 0.000 2.494 249 N HA -0.072 4.669 4.740 0.001 0.000 0.182 249 N C 1.633 177.087 175.510 -0.094 0.000 1.076 249 N CA 1.129 54.067 53.050 -0.186 0.000 0.908 249 N CB -0.022 38.384 38.487 -0.135 0.000 0.967 249 N HN 0.609 nan 8.380 nan 0.000 0.449 250 S N -1.131 114.518 115.700 -0.085 0.000 2.577 250 S HA 0.163 4.634 4.470 0.001 0.000 0.219 250 S C 0.511 175.285 174.600 0.290 0.000 0.962 250 S CA -0.488 57.758 58.200 0.077 0.000 0.921 250 S CB -0.710 62.535 63.200 0.076 0.000 0.789 250 S HN 0.206 nan 8.310 nan 0.000 0.497 251 F N 3.230 123.158 119.950 -0.036 0.000 2.913 251 F HA 0.267 4.794 4.527 0.001 0.000 0.293 251 F C 0.932 176.721 175.800 -0.019 0.000 1.223 251 F CA -0.896 57.086 58.000 -0.031 0.000 1.393 251 F CB -0.109 38.871 39.000 -0.034 0.000 1.102 251 F HN 0.308 nan 8.300 nan 0.000 0.524 252 K N 0.660 121.154 120.400 0.157 0.000 2.221 252 K HA 0.583 4.904 4.320 0.001 0.000 0.243 252 K C -2.689 173.941 176.600 0.050 0.000 0.968 252 K CA -1.907 54.430 56.287 0.084 0.000 0.846 252 K CB 0.763 33.298 32.500 0.059 0.000 1.141 252 K HN -0.136 nan 8.250 nan 0.000 0.434 253 P HA -0.017 nan 4.420 nan 0.000 0.271 253 P C -0.528 176.780 177.300 0.014 0.000 1.216 253 P CA -0.184 62.926 63.100 0.016 0.000 0.771 253 P CB 0.635 32.343 31.700 0.013 0.000 0.864 267 G N 0.986 109.809 108.800 0.037 0.000 3.805 267 G HA2 0.600 4.560 3.960 0.001 0.000 0.290 267 G HA3 0.600 4.560 3.960 0.001 0.000 0.290 267 G C 0.919 175.863 174.900 0.073 0.000 1.077 267 G CA 0.020 45.145 45.100 0.040 0.000 0.852 267 G HN 1.657 nan 8.290 nan 0.000 0.531 268 A N 0.796 123.672 122.820 0.094 0.000 2.847 268 A HA -0.212 4.109 4.320 0.001 0.000 0.263 268 A C 1.542 179.283 177.584 0.262 0.000 1.391 268 A CA 1.690 53.825 52.037 0.164 0.000 0.866 268 A CB -1.950 17.178 19.000 0.213 0.000 1.057 268 A HN 0.818 nan 8.150 nan 0.000 0.673 269 E N -0.654 119.660 120.200 0.190 0.000 2.494 269 E HA 0.329 4.680 4.350 0.001 0.000 0.193 269 E C 0.956 177.720 176.600 0.273 0.000 1.074 269 E CA 0.618 57.171 56.400 0.255 0.000 0.867 269 E CB -0.205 29.605 29.700 0.183 0.000 0.924 269 E HN 0.756 nan 8.360 nan 0.000 0.502 270 L N 0.308 121.641 121.223 0.184 0.000 3.016 270 L HA 0.279 4.619 4.340 0.001 0.000 0.267 270 L C 1.018 177.924 176.870 0.059 0.000 1.182 270 L CA -0.022 54.885 54.840 0.113 0.000 0.997 270 L CB 0.339 42.428 42.059 0.049 0.000 1.354 270 L HN 0.049 nan 8.230 nan 0.000 0.569 271 E N -0.615 119.614 120.200 0.048 0.000 2.498 271 E HA 0.032 4.383 4.350 0.001 0.000 0.203 271 E C 0.082 176.438 176.600 -0.406 0.000 1.013 271 E CA 0.165 56.425 56.400 -0.233 0.000 0.927 271 E CB 0.389 29.844 29.700 -0.409 0.000 1.012 271 E HN 0.437 nan 8.360 nan 0.000 0.482 272 W N 0.862 122.260 121.300 0.164 0.000 2.506 272 W HA 0.325 4.985 4.660 0.001 0.000 0.394 272 W C 0.201 176.808 176.519 0.145 0.000 0.920 272 W CA -0.639 56.825 57.345 0.199 0.000 2.221 272 W CB 0.148 29.832 29.460 0.373 0.000 1.197 272 W HN -0.084 nan 8.180 nan 0.000 0.627 273 N N 0.962 119.795 118.700 0.222 0.000 2.681 273 N HA -0.235 4.506 4.740 0.001 0.000 0.250 273 N C 0.291 175.858 175.510 0.095 0.000 1.133 273 N CA 1.555 54.686 53.050 0.134 0.000 0.732 273 N CB -0.907 37.656 38.487 0.128 0.000 1.107 273 N HN 0.336 nan 8.380 nan 0.000 0.559 274 L N -1.556 119.728 121.223 0.102 0.000 4.625 274 L HA -0.239 4.101 4.340 0.001 0.000 0.428 274 L C 0.268 176.985 176.870 -0.256 0.000 1.129 274 L CA 1.451 56.150 54.840 -0.234 0.000 0.978 274 L CB -1.926 40.013 42.059 -0.200 0.000 2.043 274 L HN 0.319 nan 8.230 nan 0.000 0.847 275 E N -0.633 119.585 120.200 0.030 0.000 2.346 275 E HA 0.063 4.414 4.350 0.001 0.000 0.317 275 E C 1.021 177.469 176.600 -0.253 0.000 1.404 275 E CA -0.117 56.289 56.400 0.009 0.000 1.534 275 E CB -0.181 29.565 29.700 0.077 0.000 1.309 275 E HN 0.574 nan 8.360 nan 0.000 0.499 276 H N 0.183 119.066 119.070 -0.312 0.000 2.559 276 H HA -0.060 4.496 4.556 0.001 0.000 0.273 276 H C 1.732 176.851 175.328 -0.348 0.000 1.000 276 H CA 0.215 55.917 56.048 -0.577 0.000 1.195 276 H CB 0.220 29.849 29.762 -0.221 0.000 1.368 276 H HN 0.507 nan 8.280 nan 0.000 0.592 277 H N -0.560 118.404 119.070 -0.176 0.000 2.545 277 H HA -0.071 4.486 4.556 0.001 0.000 0.282 277 H C 0.734 175.949 175.328 -0.187 0.000 1.020 277 H CA 0.746 56.723 56.048 -0.119 0.000 1.243 277 H CB -0.204 29.437 29.762 -0.203 0.000 1.377 277 H HN 0.521 nan 8.280 nan 0.000 0.581 278 H N 0.241 119.038 119.070 -0.456 0.000 2.551 278 H HA 0.084 4.641 4.556 0.001 0.000 0.271 278 H C 0.712 176.026 175.328 -0.024 0.000 0.984 278 H CA 0.058 55.949 56.048 -0.261 0.000 1.164 278 H CB 0.261 29.863 29.762 -0.267 0.000 1.437 278 H HN 0.507 nan 8.280 nan 0.000 0.550 279 H N -0.126 118.896 119.070 -0.079 0.000 2.551 279 H HA 0.087 4.644 4.556 0.001 0.000 0.271 279 H C 0.816 176.128 175.328 -0.027 0.000 0.984 279 H CA 0.198 56.164 56.048 -0.138 0.000 1.164 279 H CB 0.242 29.865 29.762 -0.233 0.000 1.437 279 H HN 0.504 nan 8.280 nan 0.000 0.550 280 H N -0.963 118.109 119.070 0.003 0.000 3.008 280 H HA 0.331 4.887 4.556 0.001 0.000 0.354 280 H C -0.736 174.556 175.328 -0.060 0.000 1.252 280 H CA -0.773 55.205 56.048 -0.118 0.000 1.117 280 H CB 1.656 31.336 29.762 -0.137 0.000 1.857 280 H HN 0.256 nan 8.280 nan 0.000 0.547 281 H N 0.000 118.989 119.070 -0.135 0.000 2.539 281 H HA 0.000 4.557 4.556 0.001 0.000 0.296 281 H CA 0.000 55.944 56.048 -0.173 0.000 1.023 281 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496