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 2wzy_1_G DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.251 176.300 -0.082 0.000 2.045 -3 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 -3 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 -2 D N 1.120 121.457 120.400 -0.104 0.000 3.035 -2 D HA 0.240 4.880 4.640 -0.000 0.000 0.290 -2 D C 0.818 176.934 176.300 -0.306 0.000 1.360 -2 D CA -0.495 53.388 54.000 -0.195 0.000 0.862 -2 D CB 0.974 41.699 40.800 -0.125 0.000 1.078 -2 D HN 0.016 nan 8.370 nan 0.000 0.487 -1 K N -0.112 120.147 120.400 -0.235 0.000 2.358 -1 K HA 0.326 4.646 4.320 -0.000 0.000 0.200 -1 K C 1.591 178.053 176.600 -0.230 0.000 1.030 -1 K CA -0.201 55.949 56.287 -0.229 0.000 1.097 -1 K CB 0.005 32.450 32.500 -0.092 0.000 0.862 -1 K HN 0.163 nan 8.250 nan 0.000 0.534 0 L N 1.512 122.600 121.223 -0.224 0.000 2.123 0 L HA -0.321 4.019 4.340 -0.000 0.000 0.217 0 L C 1.746 178.573 176.870 -0.072 0.000 1.081 0 L CA 1.914 56.675 54.840 -0.131 0.000 0.772 0 L CB -0.221 41.773 42.059 -0.107 0.000 0.890 0 L HN 0.556 nan 8.230 nan 0.000 0.437 1 H N -3.137 115.933 119.070 -0.000 0.000 2.526 1 H HA 0.106 4.662 4.556 -0.000 0.000 0.274 1 H C 1.999 177.330 175.328 0.004 0.000 0.999 1 H CA 0.618 56.666 56.048 -0.001 0.000 1.157 1 H CB 0.098 29.857 29.762 -0.004 0.000 1.407 1 H HN 0.383 nan 8.280 nan 0.000 0.568 2 S N 0.611 116.384 115.700 0.122 0.000 2.395 2 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 2 S C 1.935 176.569 174.600 0.057 0.000 1.027 2 S CA 0.373 58.633 58.200 0.101 0.000 0.965 2 S CB -0.045 63.192 63.200 0.062 0.000 0.812 2 S HN 0.440 nan 8.310 nan 0.000 0.482 3 Q N 1.073 120.892 119.800 0.033 0.000 2.084 3 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 3 Q C 2.536 178.546 176.000 0.018 0.000 0.978 3 Q CA 1.580 57.392 55.803 0.016 0.000 0.844 3 Q CB -0.498 28.242 28.738 0.005 0.000 0.898 3 Q HN 0.794 nan 8.270 nan 0.000 0.426 4 A N 0.886 123.736 122.820 0.050 0.000 2.066 4 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 4 A C 1.620 179.227 177.584 0.039 0.000 1.157 4 A CA 1.023 53.089 52.037 0.048 0.000 0.670 4 A CB -0.221 18.828 19.000 0.083 0.000 0.804 4 A HN 0.257 nan 8.150 nan 0.000 0.453 5 N N -0.219 118.519 118.700 0.062 0.000 2.216 5 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 5 N C 1.503 177.012 175.510 -0.001 0.000 1.017 5 N CA 1.075 54.167 53.050 0.070 0.000 0.861 5 N CB -0.416 38.135 38.487 0.105 0.000 0.986 5 N HN 0.404 nan 8.380 nan 0.000 0.428 6 L N 0.623 121.817 121.223 -0.048 0.000 2.093 6 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 6 L C 1.961 178.705 176.870 -0.211 0.000 1.085 6 L CA 1.316 56.062 54.840 -0.157 0.000 0.755 6 L CB -0.373 41.632 42.059 -0.091 0.000 0.904 6 L HN 0.065 nan 8.230 nan 0.000 0.435 7 M N -1.013 118.519 119.600 -0.113 0.000 2.132 7 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 7 M C 2.430 178.662 176.300 -0.113 0.000 1.065 7 M CA 1.424 56.663 55.300 -0.103 0.000 1.122 7 M CB -1.090 31.482 32.600 -0.046 0.000 1.365 7 M HN 0.290 nan 8.290 nan 0.000 0.411 8 R N 0.473 120.932 120.500 -0.068 0.000 2.073 8 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 8 R C 2.234 178.483 176.300 -0.085 0.000 1.134 8 R CA 1.377 57.463 56.100 -0.023 0.000 0.952 8 R CB -0.455 29.879 30.300 0.058 0.000 0.850 8 R HN 0.218 nan 8.270 nan 0.000 0.433 9 L N 1.589 122.664 121.223 -0.246 0.000 2.013 9 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 9 L C 1.878 178.316 176.870 -0.720 0.000 1.073 9 L CA 1.963 56.356 54.840 -0.746 0.000 0.753 9 L CB -0.382 40.943 42.059 -1.224 0.000 0.890 9 L HN 0.119 nan 8.230 nan 0.000 0.432 10 K N -1.117 118.887 120.400 -0.660 0.000 2.097 10 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 10 K C 2.135 178.532 176.600 -0.339 0.000 1.049 10 K CA 1.471 57.389 56.287 -0.616 0.000 0.933 10 K CB -0.180 32.100 32.500 -0.366 0.000 0.717 10 K HN 0.341 nan 8.250 nan 0.000 0.442 11 S N 1.242 116.824 115.700 -0.196 0.000 2.355 11 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 11 S C 1.314 175.855 174.600 -0.099 0.000 1.031 11 S CA 1.412 59.563 58.200 -0.083 0.000 0.993 11 S CB -0.219 62.953 63.200 -0.046 0.000 0.859 11 S HN 0.278 nan 8.310 nan 0.000 0.453 12 D N 1.171 121.490 120.400 -0.135 0.000 2.263 12 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 12 D C 1.712 177.927 176.300 -0.141 0.000 0.971 12 D CA 0.692 54.639 54.000 -0.087 0.000 0.867 12 D CB -0.142 40.654 40.800 -0.007 0.000 0.929 12 D HN 0.344 nan 8.370 nan 0.000 0.492 13 L N -1.363 119.667 121.223 -0.322 0.000 2.200 13 L HA 0.067 4.407 4.340 -0.000 0.000 0.200 13 L C 2.101 178.826 176.870 -0.241 0.000 1.072 13 L CA 0.525 55.134 54.840 -0.385 0.000 0.787 13 L CB -0.234 41.381 42.059 -0.740 0.000 0.957 13 L HN -0.042 nan 8.230 nan 0.000 0.459 14 F N -0.332 119.602 119.950 -0.027 0.000 2.274 14 F HA 0.030 4.557 4.527 0.000 0.000 0.288 14 F C 2.260 178.065 175.800 0.009 0.000 1.069 14 F CA 0.183 58.187 58.000 0.006 0.000 1.343 14 F CB -0.121 38.875 39.000 -0.007 0.000 1.089 14 F HN 0.045 nan 8.300 nan 0.000 0.517 15 N N 0.329 119.125 118.700 0.161 0.000 2.305 15 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 15 N C 1.736 177.284 175.510 0.063 0.000 1.019 15 N CA 0.693 53.802 53.050 0.099 0.000 0.869 15 N CB -0.322 38.206 38.487 0.068 0.000 1.000 15 N HN 0.047 nan 8.380 nan 0.000 0.431 16 R N 0.496 121.020 120.500 0.040 0.000 2.075 16 R HA 0.229 4.569 4.340 -0.000 0.000 0.226 16 R C 0.412 176.738 176.300 0.043 0.000 1.114 16 R CA 0.536 56.655 56.100 0.032 0.000 0.972 16 R CB -0.139 30.171 30.300 0.017 0.000 0.869 16 R HN -0.008 nan 8.270 nan 0.000 0.437 17 S N 1.093 116.824 115.700 0.051 0.000 2.578 17 S HA 0.419 4.889 4.470 -0.000 0.000 0.283 17 S C -2.367 172.288 174.600 0.092 0.000 1.195 17 S CA -1.306 56.932 58.200 0.065 0.000 1.050 17 S CB 1.610 64.845 63.200 0.058 0.000 1.012 17 S HN -0.017 nan 8.310 nan 0.000 0.511 18 P HA 0.197 nan 4.420 nan 0.000 0.273 18 P C -0.522 176.852 177.300 0.124 0.000 1.250 18 P CA -0.490 62.664 63.100 0.090 0.000 0.793 18 P CB 0.236 31.976 31.700 0.066 0.000 1.011 19 M N 0.189 119.857 119.600 0.114 0.000 2.252 19 M HA 0.089 4.569 4.480 -0.000 0.000 0.348 19 M C 0.047 176.435 176.300 0.147 0.000 1.334 19 M CA 0.034 55.419 55.300 0.142 0.000 1.071 19 M CB -0.558 32.102 32.600 0.100 0.000 1.763 19 M HN 0.273 nan 8.290 nan 0.000 0.452 20 Y N 6.918 127.270 120.300 0.085 0.000 2.605 20 Y HA 0.168 4.718 4.550 -0.000 0.000 0.336 20 Y C -1.652 174.223 175.900 -0.042 0.000 1.111 20 Y CA -1.711 56.395 58.100 0.011 0.000 1.422 20 Y CB 0.451 38.924 38.460 0.022 0.000 1.193 20 Y HN 0.510 nan 8.280 nan 0.000 0.526 21 P HA 0.262 nan 4.420 nan 0.000 0.255 21 P C 0.133 177.039 177.300 -0.658 0.000 1.248 21 P CA 0.920 63.749 63.100 -0.452 0.000 0.807 21 P CB 0.145 31.677 31.700 -0.279 0.000 1.150 22 G N 1.271 109.147 108.800 -1.539 0.000 2.712 22 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.683 22 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.683 22 G C -3.208 171.080 174.900 -1.020 0.000 1.320 22 G CA -0.771 43.473 45.100 -1.426 0.000 0.847 22 G HN 0.099 nan 8.290 nan 0.000 0.553 23 P HA 0.560 nan 4.420 nan 0.000 0.278 23 P C 0.177 177.362 177.300 -0.192 0.000 1.258 23 P CA 0.355 63.221 63.100 -0.389 0.000 0.811 23 P CB 1.496 32.963 31.700 -0.388 0.000 1.063 24 T N -2.985 111.515 114.554 -0.089 0.000 2.804 24 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 24 T C 1.066 175.773 174.700 0.012 0.000 1.099 24 T CA -0.812 61.289 62.100 0.001 0.000 1.011 24 T CB 1.314 70.173 68.868 -0.015 0.000 1.291 24 T HN 0.147 nan 8.240 nan 0.000 0.523 25 K N 0.293 120.711 120.400 0.030 0.000 2.103 25 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 25 K C 1.194 177.749 176.600 -0.075 0.000 1.048 25 K CA 2.184 58.463 56.287 -0.013 0.000 0.930 25 K CB -0.294 32.197 32.500 -0.015 0.000 0.716 25 K HN 0.640 nan 8.250 nan 0.000 0.444 26 D N -0.325 120.043 120.400 -0.054 0.000 2.323 26 D HA -0.070 4.570 4.640 -0.000 0.000 0.209 26 D C 0.069 176.343 176.300 -0.043 0.000 0.973 26 D CA 0.717 54.683 54.000 -0.058 0.000 0.874 26 D CB 0.182 40.956 40.800 -0.042 0.000 0.930 26 D HN 0.111 nan 8.370 nan 0.000 0.521 27 D N 0.359 120.738 120.400 -0.035 0.000 2.739 27 D HA 0.151 4.791 4.640 -0.000 0.000 0.335 27 D C -2.584 173.700 176.300 -0.028 0.000 1.216 27 D CA -2.138 51.847 54.000 -0.025 0.000 0.808 27 D CB 0.777 41.566 40.800 -0.019 0.000 1.121 27 D HN -0.114 nan 8.370 nan 0.000 0.499 28 P HA 0.200 nan 4.420 nan 0.000 0.272 28 P C -0.833 176.459 177.300 -0.013 0.000 1.240 28 P CA -0.687 62.404 63.100 -0.015 0.000 0.791 28 P CB 1.336 33.039 31.700 0.005 0.000 0.978 29 L N 1.190 122.403 121.223 -0.017 0.000 2.376 29 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 29 L C -0.425 176.475 176.870 0.050 0.000 0.987 29 L CA -0.117 54.725 54.840 0.004 0.000 0.828 29 L CB 1.509 43.540 42.059 -0.047 0.000 1.249 29 L HN 0.243 nan 8.230 nan 0.000 0.409 30 T N 4.254 118.851 114.554 0.073 0.000 2.814 30 T HA 0.483 4.833 4.350 -0.000 0.000 0.297 30 T C -0.345 174.444 174.700 0.149 0.000 0.956 30 T CA -0.146 62.009 62.100 0.091 0.000 1.123 30 T CB 0.694 69.604 68.868 0.070 0.000 0.902 30 T HN 0.364 nan 8.240 nan 0.000 0.528 31 V N 4.165 124.165 119.914 0.144 0.000 2.483 31 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 31 V C 0.233 176.408 176.094 0.135 0.000 1.027 31 V CA -0.889 61.527 62.300 0.193 0.000 0.855 31 V CB 2.013 33.939 31.823 0.170 0.000 0.995 31 V HN 0.942 nan 8.190 nan 0.000 0.424 32 T N 6.457 121.090 114.554 0.133 0.000 2.744 32 T HA 0.611 4.961 4.350 -0.000 0.000 0.291 32 T C -0.503 174.213 174.700 0.027 0.000 0.957 32 T CA -0.145 61.994 62.100 0.065 0.000 1.002 32 T CB 1.127 70.020 68.868 0.041 0.000 0.919 32 T HN 0.382 nan 8.240 nan 0.000 0.468 33 L N 3.247 124.453 121.223 -0.028 0.000 2.334 33 L HA 0.867 5.207 4.340 -0.000 0.000 0.276 33 L C 0.028 176.772 176.870 -0.209 0.000 1.014 33 L CA 0.056 54.806 54.840 -0.150 0.000 0.815 33 L CB 1.528 43.490 42.059 -0.162 0.000 1.268 33 L HN 0.766 nan 8.230 nan 0.000 0.428 34 G N 2.778 111.352 108.800 -0.376 0.000 2.696 34 G HA2 0.605 4.565 3.960 -0.000 0.000 0.295 34 G HA3 0.605 4.565 3.960 -0.000 0.000 0.295 34 G C -1.972 172.602 174.900 -0.544 0.000 1.398 34 G CA -0.402 44.516 45.100 -0.303 0.000 0.920 34 G HN 0.309 nan 8.290 nan 0.000 0.492 35 F N 0.257 120.137 119.950 -0.116 0.000 2.495 35 F HA 0.585 5.112 4.527 -0.000 0.000 0.327 35 F C 0.449 176.219 175.800 -0.050 0.000 1.103 35 F CA -0.599 57.323 58.000 -0.130 0.000 0.949 35 F CB 3.089 41.928 39.000 -0.268 0.000 1.142 35 F HN 0.233 nan 8.300 nan 0.000 0.457 36 T N 4.678 119.339 114.554 0.178 0.000 2.893 36 T HA 0.319 4.669 4.350 -0.000 0.000 0.324 36 T C -0.845 173.900 174.700 0.074 0.000 1.082 36 T CA -0.379 61.769 62.100 0.080 0.000 0.983 36 T CB 0.474 69.351 68.868 0.016 0.000 1.005 36 T HN 0.333 nan 8.240 nan 0.000 0.475 37 L N 4.073 125.361 121.223 0.108 0.000 2.325 37 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 37 L C 1.303 178.296 176.870 0.205 0.000 1.089 37 L CA 0.409 55.353 54.840 0.173 0.000 0.836 37 L CB 0.842 42.987 42.059 0.143 0.000 1.184 37 L HN 0.655 nan 8.230 nan 0.000 0.444 38 Q N 2.005 121.842 119.800 0.062 0.000 2.297 38 Q HA 0.097 4.436 4.340 -0.000 0.000 0.203 38 Q C -0.575 175.313 176.000 -0.186 0.000 0.931 38 Q CA 0.512 56.266 55.803 -0.081 0.000 0.885 38 Q CB 0.602 29.192 28.738 -0.246 0.000 0.991 38 Q HN 0.773 nan 8.270 nan 0.000 0.498 39 D N -0.945 119.449 120.400 -0.010 0.000 2.812 39 D HA 0.216 4.856 4.640 -0.000 0.000 0.210 39 D C -1.527 174.871 176.300 0.163 0.000 1.260 39 D CA -0.352 53.608 54.000 -0.066 0.000 0.817 39 D CB 1.241 41.978 40.800 -0.105 0.000 1.694 39 D HN 0.085 nan 8.370 nan 0.000 0.530 40 I N 4.034 124.757 120.570 0.255 0.000 2.291 40 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 40 I C 1.408 177.650 176.117 0.208 0.000 1.064 40 I CA -0.535 60.836 61.300 0.119 0.000 1.269 40 I CB 1.411 39.340 38.000 -0.119 0.000 1.418 40 I HN 0.265 nan 8.210 nan 0.000 0.485 41 V N 5.115 125.105 119.914 0.127 0.000 2.535 41 V HA 0.007 4.127 4.120 -0.000 0.000 0.246 41 V C 0.742 176.960 176.094 0.207 0.000 1.045 41 V CA 1.191 63.574 62.300 0.138 0.000 1.058 41 V CB -0.377 31.483 31.823 0.062 0.000 0.689 41 V HN 0.746 nan 8.190 nan 0.000 0.461 42 K N -0.397 120.098 120.400 0.159 0.000 2.557 42 K HA 0.647 4.967 4.320 -0.000 0.000 0.261 42 K C -1.812 174.806 176.600 0.029 0.000 0.932 42 K CA -0.284 56.111 56.287 0.179 0.000 0.829 42 K CB 2.195 34.754 32.500 0.098 0.000 1.358 42 K HN 0.096 nan 8.250 nan 0.000 0.430 43 A N 2.880 125.748 122.820 0.081 0.000 2.340 43 A HA 0.335 4.655 4.320 -0.000 0.000 0.297 43 A C -1.513 176.098 177.584 0.045 0.000 1.195 43 A CA -0.579 51.447 52.037 -0.017 0.000 0.769 43 A CB 1.125 20.086 19.000 -0.065 0.000 1.163 43 A HN 0.655 nan 8.150 nan 0.000 0.472 44 D N 2.680 123.076 120.400 -0.005 0.000 2.454 44 D HA 0.256 4.896 4.640 -0.000 0.000 0.225 44 D C 1.128 177.425 176.300 -0.005 0.000 1.081 44 D CA 0.226 54.230 54.000 0.006 0.000 0.864 44 D CB 1.166 41.961 40.800 -0.009 0.000 1.040 44 D HN 0.401 nan 8.370 nan 0.000 0.517 45 S N 1.322 117.029 115.700 0.012 0.000 2.603 45 S HA -0.086 4.384 4.470 -0.000 0.000 0.220 45 S C 1.566 176.165 174.600 -0.001 0.000 0.967 45 S CA 0.447 58.648 58.200 0.003 0.000 0.920 45 S CB -0.133 63.074 63.200 0.013 0.000 0.773 45 S HN 0.330 nan 8.310 nan 0.000 0.529 46 S N 1.345 117.046 115.700 0.000 0.000 2.478 46 S HA 0.001 4.471 4.470 -0.000 0.000 0.222 46 S C 1.624 176.221 174.600 -0.006 0.000 1.008 46 S CA 0.674 58.873 58.200 -0.001 0.000 0.928 46 S CB -0.585 62.617 63.200 0.003 0.000 0.781 46 S HN 0.706 nan 8.310 nan 0.000 0.518 47 T N -2.260 112.286 114.554 -0.012 0.000 3.004 47 T HA 0.284 4.634 4.350 -0.000 0.000 0.266 47 T C 0.050 174.733 174.700 -0.028 0.000 0.986 47 T CA -0.195 61.895 62.100 -0.017 0.000 0.902 47 T CB -0.402 68.456 68.868 -0.016 0.000 1.118 47 T HN 0.200 nan 8.240 nan 0.000 0.522 48 N N 2.143 120.822 118.700 -0.035 0.000 2.696 48 N HA -0.126 4.614 4.740 -0.000 0.000 0.256 48 N C -0.970 174.482 175.510 -0.097 0.000 1.031 48 N CA 0.790 53.806 53.050 -0.055 0.000 0.730 48 N CB -1.274 37.190 38.487 -0.039 0.000 0.894 48 N HN 0.757 nan 8.380 nan 0.000 0.544 49 E N -0.472 119.659 120.200 -0.115 0.000 2.234 49 E HA 0.609 4.959 4.350 -0.000 0.000 0.266 49 E C -0.649 175.813 176.600 -0.230 0.000 0.877 49 E CA -0.781 55.516 56.400 -0.172 0.000 0.758 49 E CB 2.298 31.942 29.700 -0.093 0.000 1.170 49 E HN -0.020 nan 8.360 nan 0.000 0.415 50 V N 2.685 122.340 119.914 -0.432 0.000 2.769 50 V HA 0.310 4.430 4.120 -0.000 0.000 0.312 50 V C -1.004 174.916 176.094 -0.289 0.000 1.061 50 V CA -0.846 61.209 62.300 -0.408 0.000 0.931 50 V CB 2.196 33.689 31.823 -0.550 0.000 1.010 50 V HN 0.636 nan 8.190 nan 0.000 0.433 51 D N 4.002 124.333 120.400 -0.115 0.000 2.344 51 D HA 0.633 5.273 4.640 -0.000 0.000 0.239 51 D C -0.624 175.721 176.300 0.075 0.000 1.064 51 D CA -0.025 53.989 54.000 0.022 0.000 0.829 51 D CB 1.598 42.410 40.800 0.022 0.000 1.129 51 D HN 0.280 nan 8.370 nan 0.000 0.506 52 L N 0.879 122.220 121.223 0.197 0.000 2.330 52 L HA 0.698 5.037 4.340 -0.000 0.000 0.271 52 L C -0.381 176.588 176.870 0.164 0.000 1.013 52 L CA -1.283 53.689 54.840 0.221 0.000 0.816 52 L CB 1.893 44.168 42.059 0.360 0.000 1.287 52 L HN -0.042 nan 8.230 nan 0.000 0.435 53 V N 2.014 121.996 119.914 0.114 0.000 2.409 53 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 53 V C -1.019 175.107 176.094 0.054 0.000 1.020 53 V CA -0.505 61.784 62.300 -0.017 0.000 0.848 53 V CB 1.203 33.002 31.823 -0.040 0.000 0.990 53 V HN 0.673 nan 8.190 nan 0.000 0.430 54 Y N 2.604 122.948 120.300 0.074 0.000 2.615 54 Y HA 0.735 5.285 4.550 -0.000 0.000 0.341 54 Y C -1.351 174.663 175.900 0.190 0.000 1.089 54 Y CA -2.035 56.098 58.100 0.056 0.000 1.049 54 Y CB 1.306 39.847 38.460 0.136 0.000 1.296 54 Y HN 0.490 nan 8.280 nan 0.000 0.470 55 Y N 0.876 121.318 120.300 0.237 0.000 2.326 55 Y HA 0.330 4.880 4.550 -0.000 0.000 0.337 55 Y C 0.073 176.069 175.900 0.160 0.000 1.023 55 Y CA -0.993 57.168 58.100 0.101 0.000 1.143 55 Y CB 1.664 40.131 38.460 0.012 0.000 1.183 55 Y HN 0.645 nan 8.280 nan 0.000 0.485 56 E N 4.621 124.940 120.200 0.198 0.000 2.063 56 E HA 0.071 4.421 4.350 -0.000 0.000 0.265 56 E C -0.951 175.497 176.600 -0.254 0.000 0.919 56 E CA -0.588 55.716 56.400 -0.160 0.000 0.756 56 E CB 0.841 30.515 29.700 -0.044 0.000 1.120 56 E HN 0.654 nan 8.360 nan 0.000 0.414 57 Q N 4.038 123.666 119.800 -0.287 0.000 2.295 57 Q HA 0.113 4.453 4.340 -0.000 0.000 0.259 57 Q C -0.962 174.953 176.000 -0.141 0.000 0.976 57 Q CA -0.035 55.662 55.803 -0.177 0.000 0.923 57 Q CB 0.798 29.463 28.738 -0.122 0.000 1.185 57 Q HN 0.515 nan 8.270 nan 0.000 0.410 58 Q N 3.538 123.341 119.800 0.005 0.000 2.353 58 Q HA 0.569 4.908 4.340 -0.000 0.000 0.268 58 Q C -1.212 174.942 176.000 0.257 0.000 1.045 58 Q CA -0.780 55.139 55.803 0.193 0.000 0.811 58 Q CB 2.747 31.725 28.738 0.400 0.000 1.305 58 Q HN 0.510 nan 8.270 nan 0.000 0.447 59 R N 2.257 122.936 120.500 0.299 0.000 2.510 59 R HA 0.488 4.828 4.340 -0.000 0.000 0.287 59 R C -2.119 174.358 176.300 0.295 0.000 1.084 59 R CA -0.384 55.785 56.100 0.114 0.000 0.934 59 R CB 1.237 31.535 30.300 -0.003 0.000 1.201 59 R HN 0.791 nan 8.270 nan 0.000 0.431 60 W N 2.774 124.095 121.300 0.035 0.000 3.047 60 W HA 0.585 5.245 4.660 -0.000 0.000 0.341 60 W C -1.806 174.706 176.519 -0.013 0.000 1.225 60 W CA -1.046 56.319 57.345 0.033 0.000 1.150 60 W CB 1.103 30.627 29.460 0.108 0.000 1.470 60 W HN 0.270 nan 8.180 nan 0.000 0.578 61 K N 2.159 122.634 120.400 0.125 0.000 2.443 61 K HA 0.624 4.944 4.320 -0.000 0.000 0.252 61 K C -1.898 174.702 176.600 -0.001 0.000 0.933 61 K CA -0.658 55.610 56.287 -0.031 0.000 0.792 61 K CB 1.603 34.069 32.500 -0.056 0.000 1.185 61 K HN 0.799 nan 8.250 nan 0.000 0.425 62 L N 3.904 125.089 121.223 -0.063 0.000 2.386 62 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 62 L C 1.278 178.101 176.870 -0.079 0.000 0.993 62 L CA -0.787 53.984 54.840 -0.116 0.000 0.819 62 L CB 1.863 43.781 42.059 -0.236 0.000 1.294 62 L HN 0.720 nan 8.230 nan 0.000 0.414 63 N N 0.647 119.312 118.700 -0.058 0.000 2.166 63 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 63 N C 1.508 177.022 175.510 0.007 0.000 1.019 63 N CA 1.621 54.657 53.050 -0.022 0.000 0.856 63 N CB 0.148 38.631 38.487 -0.006 0.000 0.993 63 N HN 0.725 nan 8.380 nan 0.000 0.426 64 S N 0.488 116.191 115.700 0.005 0.000 2.547 64 S HA 0.031 4.501 4.470 -0.000 0.000 0.235 64 S C 1.465 176.104 174.600 0.064 0.000 0.980 64 S CA 0.461 58.687 58.200 0.044 0.000 0.941 64 S CB -0.184 63.058 63.200 0.070 0.000 0.763 64 S HN 0.241 nan 8.310 nan 0.000 0.532 65 L N 0.317 121.579 121.223 0.065 0.000 2.910 65 L HA 0.436 4.776 4.340 -0.000 0.000 0.252 65 L C 0.329 177.347 176.870 0.246 0.000 1.195 65 L CA -0.177 54.752 54.840 0.148 0.000 1.003 65 L CB -0.052 42.082 42.059 0.125 0.000 1.328 65 L HN 0.246 nan 8.230 nan 0.000 0.540 66 M N 0.205 119.898 119.600 0.154 0.000 2.291 66 M HA 0.359 4.839 4.480 -0.000 0.000 0.324 66 M C -0.855 175.637 176.300 0.321 0.000 1.148 66 M CA -0.133 55.228 55.300 0.102 0.000 1.104 66 M CB 1.134 33.734 32.600 -0.001 0.000 1.483 66 M HN 0.142 nan 8.290 nan 0.000 0.467 67 W N 0.468 121.802 121.300 0.058 0.000 3.153 67 W HA 0.465 5.125 4.660 -0.000 0.000 0.316 67 W C -2.028 174.588 176.519 0.162 0.000 1.255 67 W CA -1.070 56.335 57.345 0.099 0.000 1.192 67 W CB 0.374 29.829 29.460 -0.008 0.000 1.400 67 W HN 0.516 nan 8.180 nan 0.000 0.568 68 D N 3.033 123.657 120.400 0.373 0.000 2.339 68 D HA 0.357 4.997 4.640 -0.000 0.000 0.241 68 D C -1.451 175.077 176.300 0.380 0.000 1.183 68 D CA -2.115 52.019 54.000 0.223 0.000 0.859 68 D CB 1.869 42.769 40.800 0.167 0.000 1.067 68 D HN 0.060 nan 8.370 nan 0.000 0.484 69 P HA -0.155 nan 4.420 nan 0.000 0.216 69 P C 0.810 178.235 177.300 0.208 0.000 1.153 69 P CA 1.047 64.285 63.100 0.229 0.000 0.858 69 P CB 0.189 31.833 31.700 -0.093 0.000 0.789 70 N N -0.715 118.042 118.700 0.095 0.000 2.205 70 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 70 N C 1.474 177.000 175.510 0.027 0.000 1.015 70 N CA 0.973 54.053 53.050 0.049 0.000 0.862 70 N CB -0.547 37.948 38.487 0.014 0.000 0.986 70 N HN 0.281 nan 8.380 nan 0.000 0.429 71 E N -1.222 119.001 120.200 0.039 0.000 2.482 71 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 71 E C -0.235 176.087 176.600 -0.464 0.000 1.047 71 E CA 0.485 56.776 56.400 -0.181 0.000 0.869 71 E CB 0.199 29.781 29.700 -0.198 0.000 0.836 71 E HN 0.529 nan 8.360 nan 0.000 0.520 72 Y N -0.800 119.544 120.300 0.074 0.000 2.685 72 Y HA 0.263 4.813 4.550 -0.000 0.000 0.257 72 Y C 0.831 176.758 175.900 0.045 0.000 1.053 72 Y CA -0.125 57.994 58.100 0.032 0.000 1.106 72 Y CB 1.274 39.730 38.460 -0.008 0.000 1.193 72 Y HN 0.001 nan 8.280 nan 0.000 0.602 73 G N 1.269 110.137 108.800 0.114 0.000 2.249 73 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.273 73 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.273 73 G C 0.256 175.225 174.900 0.115 0.000 1.036 73 G CA 0.575 45.733 45.100 0.096 0.000 0.824 73 G HN 0.773 nan 8.290 nan 0.000 0.504 74 N N -1.819 116.960 118.700 0.131 0.000 2.740 74 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 74 N C 0.286 175.878 175.510 0.136 0.000 1.062 74 N CA 0.791 53.904 53.050 0.104 0.000 0.704 74 N CB -0.783 37.733 38.487 0.049 0.000 0.968 74 N HN 0.710 nan 8.380 nan 0.000 0.547 75 I N 0.105 120.814 120.570 0.233 0.000 2.352 75 I HA 0.031 4.201 4.170 -0.000 0.000 0.290 75 I C 1.581 177.938 176.117 0.399 0.000 1.036 75 I CA -0.069 61.394 61.300 0.272 0.000 1.336 75 I CB 1.187 39.328 38.000 0.236 0.000 1.407 75 I HN 0.155 nan 8.210 nan 0.000 0.497 76 T N 3.925 118.646 114.554 0.278 0.000 2.978 76 T HA -0.002 4.348 4.350 -0.000 0.000 0.262 76 T C 0.205 175.135 174.700 0.383 0.000 1.063 76 T CA 0.719 62.959 62.100 0.233 0.000 1.140 76 T CB -0.057 68.886 68.868 0.126 0.000 0.886 76 T HN 0.820 nan 8.240 nan 0.000 0.470 77 D N -0.155 120.499 120.400 0.425 0.000 2.671 77 D HA 0.414 5.054 4.640 -0.000 0.000 0.273 77 D C -1.038 175.462 176.300 0.333 0.000 1.264 77 D CA -0.795 53.406 54.000 0.336 0.000 0.788 77 D CB 1.247 42.111 40.800 0.106 0.000 1.324 77 D HN 0.294 nan 8.370 nan 0.000 0.424 78 F N -2.455 117.580 119.950 0.141 0.000 2.789 78 F HA 0.788 5.315 4.527 -0.000 0.000 0.319 78 F C -1.381 174.454 175.800 0.058 0.000 1.168 78 F CA -1.165 56.866 58.000 0.053 0.000 0.934 78 F CB 1.132 40.111 39.000 -0.035 0.000 1.375 78 F HN 0.136 nan 8.300 nan 0.000 0.480 79 R N 0.857 121.550 120.500 0.323 0.000 2.670 79 R HA 0.715 5.055 4.340 -0.000 0.000 0.289 79 R C -1.119 175.383 176.300 0.337 0.000 0.965 79 R CA -0.594 55.621 56.100 0.192 0.000 0.899 79 R CB 1.568 31.940 30.300 0.120 0.000 1.173 79 R HN 0.991 nan 8.270 nan 0.000 0.456 80 T N -2.902 111.793 114.554 0.235 0.000 2.903 80 T HA 0.315 4.665 4.350 -0.000 0.000 0.299 80 T C 0.000 174.751 174.700 0.085 0.000 1.093 80 T CA -0.801 61.417 62.100 0.196 0.000 1.002 80 T CB 1.874 70.895 68.868 0.254 0.000 1.127 80 T HN 0.369 nan 8.240 nan 0.000 0.488 81 S N 0.665 116.389 115.700 0.039 0.000 2.552 81 S HA 0.329 4.799 4.470 -0.000 0.000 0.289 81 S C 1.770 176.346 174.600 -0.039 0.000 1.304 81 S CA -0.085 58.119 58.200 0.006 0.000 1.063 81 S CB -0.160 63.033 63.200 -0.013 0.000 0.848 81 S HN 1.191 nan 8.310 nan 0.000 0.499 82 A N 5.158 127.935 122.820 -0.072 0.000 2.024 82 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 82 A C 2.413 179.905 177.584 -0.154 0.000 1.164 82 A CA 1.841 53.747 52.037 -0.219 0.000 0.643 82 A CB -1.358 17.383 19.000 -0.432 0.000 0.806 82 A HN 1.350 nan 8.150 nan 0.000 0.451 83 A N -0.084 122.682 122.820 -0.090 0.000 1.978 83 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 83 A C 1.521 179.057 177.584 -0.080 0.000 1.170 83 A CA 1.850 53.843 52.037 -0.073 0.000 0.636 83 A CB -0.423 18.549 19.000 -0.048 0.000 0.810 83 A HN 0.436 nan 8.150 nan 0.000 0.448 84 D N -0.730 119.604 120.400 -0.110 0.000 2.340 84 D HA 0.188 4.828 4.640 -0.000 0.000 0.220 84 D C 0.676 176.865 176.300 -0.185 0.000 1.039 84 D CA 0.507 54.396 54.000 -0.186 0.000 0.866 84 D CB 0.008 40.629 40.800 -0.297 0.000 0.913 84 D HN 0.723 nan 8.370 nan 0.000 0.523 85 I N -4.801 115.740 120.570 -0.047 0.000 3.042 85 I HA 0.496 4.666 4.170 -0.000 0.000 0.310 85 I C -0.690 175.538 176.117 0.186 0.000 1.117 85 I CA -1.598 59.776 61.300 0.122 0.000 1.003 85 I CB 1.637 39.775 38.000 0.230 0.000 1.228 85 I HN -0.242 nan 8.210 nan 0.000 0.443 86 W N 3.712 125.102 121.300 0.150 0.000 2.210 86 W HA 0.490 5.150 4.660 -0.000 0.000 0.330 86 W C -0.205 176.335 176.519 0.035 0.000 1.334 86 W CA 0.725 58.142 57.345 0.121 0.000 1.227 86 W CB 0.862 30.488 29.460 0.277 0.000 1.178 86 W HN 0.773 nan 8.180 nan 0.000 0.560 87 T N 4.660 118.693 114.554 -0.868 0.000 2.907 87 T HA 0.565 4.915 4.350 -0.000 0.000 0.292 87 T C -2.593 170.986 174.700 -1.868 0.000 1.043 87 T CA -2.236 59.175 62.100 -1.148 0.000 1.003 87 T CB 1.660 70.157 68.868 -0.618 0.000 1.084 87 T HN 0.317 nan 8.240 nan 0.000 0.483 88 P HA 0.193 nan 4.420 nan 0.000 0.271 88 P C -0.404 176.643 177.300 -0.421 0.000 1.218 88 P CA -0.087 62.457 63.100 -0.928 0.000 0.780 88 P CB 0.472 31.878 31.700 -0.489 0.000 0.901 89 D N 2.561 122.880 120.400 -0.135 0.000 3.168 89 D HA 0.075 4.715 4.640 -0.000 0.000 0.255 89 D C 0.238 176.630 176.300 0.153 0.000 1.314 89 D CA -0.366 53.650 54.000 0.026 0.000 0.900 89 D CB -0.495 40.381 40.800 0.127 0.000 1.072 89 D HN 0.086 nan 8.370 nan 0.000 0.487 90 I N 1.078 121.723 120.570 0.125 0.000 2.618 90 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 90 I C 0.401 176.675 176.117 0.261 0.000 1.146 90 I CA 0.246 61.672 61.300 0.210 0.000 1.425 90 I CB 0.192 38.294 38.000 0.169 0.000 1.383 90 I HN 0.015 nan 8.210 nan 0.000 0.562 91 T N 4.681 119.428 114.554 0.322 0.000 2.916 91 T HA 0.584 4.934 4.350 -0.000 0.000 0.298 91 T C 0.045 174.855 174.700 0.184 0.000 1.031 91 T CA -0.614 61.648 62.100 0.270 0.000 0.993 91 T CB 1.977 71.004 68.868 0.264 0.000 1.045 91 T HN 0.727 nan 8.240 nan 0.000 0.454 92 A N 1.671 124.485 122.820 -0.010 0.000 2.477 92 A HA 0.396 4.716 4.320 -0.000 0.000 0.246 92 A C 0.175 177.746 177.584 -0.020 0.000 1.078 92 A CA 0.005 51.744 52.037 -0.496 0.000 0.770 92 A CB -0.096 18.564 19.000 -0.568 0.000 1.011 92 A HN 0.890 nan 8.150 nan 0.000 0.494 93 Y N 1.122 121.316 120.300 -0.177 0.000 2.482 93 Y HA 0.078 4.628 4.550 -0.000 0.000 0.270 93 Y C 1.709 177.623 175.900 0.023 0.000 1.152 93 Y CA 0.577 58.699 58.100 0.037 0.000 1.292 93 Y CB -0.013 38.474 38.460 0.045 0.000 1.070 93 Y HN 0.734 nan 8.280 nan 0.000 0.528 94 S N -1.698 114.059 115.700 0.095 0.000 2.977 94 S HA 0.188 4.658 4.470 -0.000 0.000 0.250 94 S C 0.225 174.892 174.600 0.113 0.000 1.005 94 S CA -0.502 57.759 58.200 0.101 0.000 1.081 94 S CB -0.589 62.679 63.200 0.112 0.000 1.018 94 S HN 0.135 nan 8.310 nan 0.000 0.539 95 S N 1.537 117.280 115.700 0.072 0.000 2.579 95 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 95 S C 0.987 175.634 174.600 0.077 0.000 1.345 95 S CA 0.392 58.649 58.200 0.096 0.000 1.031 95 S CB 0.809 64.041 63.200 0.053 0.000 0.892 95 S HN 0.657 nan 8.310 nan 0.000 0.529 96 T N -1.259 113.340 114.554 0.074 0.000 3.040 96 T HA 0.414 4.764 4.350 -0.000 0.000 0.266 96 T C 0.337 175.052 174.700 0.026 0.000 1.005 96 T CA -0.518 61.607 62.100 0.040 0.000 0.906 96 T CB -0.168 68.716 68.868 0.027 0.000 1.082 96 T HN 0.684 nan 8.240 nan 0.000 0.531 97 R N 0.871 121.390 120.500 0.031 0.000 2.680 97 R HA 0.530 4.870 4.340 -0.000 0.000 0.269 97 R C -3.174 173.137 176.300 0.019 0.000 1.026 97 R CA -1.822 54.290 56.100 0.020 0.000 0.889 97 R CB 1.580 31.895 30.300 0.024 0.000 1.241 97 R HN 0.049 nan 8.270 nan 0.000 0.463 98 P HA 0.037 nan 4.420 nan 0.000 0.268 98 P C -0.624 176.689 177.300 0.021 0.000 1.204 98 P CA -0.369 62.731 63.100 0.001 0.000 0.768 98 P CB 0.525 32.219 31.700 -0.011 0.000 0.842 99 V N 3.869 123.804 119.914 0.035 0.000 2.694 99 V HA -0.082 4.038 4.120 -0.000 0.000 0.306 99 V C 0.728 176.838 176.094 0.027 0.000 1.054 99 V CA 0.556 62.889 62.300 0.055 0.000 1.161 99 V CB -0.424 31.456 31.823 0.096 0.000 0.916 99 V HN 0.509 nan 8.190 nan 0.000 0.490 100 Q N 2.990 122.797 119.800 0.011 0.000 2.307 100 Q HA 0.485 4.824 4.340 -0.000 0.000 0.262 100 Q C -0.935 175.049 176.000 -0.027 0.000 0.961 100 Q CA -0.638 55.161 55.803 -0.007 0.000 0.882 100 Q CB 2.224 30.956 28.738 -0.010 0.000 1.264 100 Q HN 0.624 nan 8.270 nan 0.000 0.446 101 V N 4.894 124.796 119.914 -0.018 0.000 2.461 101 V HA 0.106 4.226 4.120 -0.000 0.000 0.275 101 V C 0.818 176.889 176.094 -0.039 0.000 1.047 101 V CA 0.136 62.418 62.300 -0.029 0.000 0.955 101 V CB 0.942 32.765 31.823 0.000 0.000 0.988 101 V HN 0.793 nan 8.190 nan 0.000 0.471 102 L N 3.560 124.747 121.223 -0.060 0.000 2.638 102 L HA 0.223 4.562 4.340 -0.000 0.000 0.232 102 L C 0.896 177.729 176.870 -0.062 0.000 1.099 102 L CA 0.211 55.018 54.840 -0.054 0.000 0.883 102 L CB 0.374 42.403 42.059 -0.051 0.000 1.136 102 L HN 0.756 nan 8.230 nan 0.000 0.492 103 S N -1.083 114.569 115.700 -0.080 0.000 2.607 103 S HA 0.678 5.148 4.470 -0.000 0.000 0.303 103 S C -2.737 171.836 174.600 -0.046 0.000 1.086 103 S CA -1.549 56.596 58.200 -0.092 0.000 0.995 103 S CB 1.382 64.480 63.200 -0.169 0.000 1.084 103 S HN -0.211 nan 8.310 nan 0.000 0.507 104 P HA 0.189 nan 4.420 nan 0.000 0.268 104 P C -0.676 176.661 177.300 0.062 0.000 1.204 104 P CA -0.154 62.952 63.100 0.011 0.000 0.768 104 P CB 0.217 31.920 31.700 0.005 0.000 0.842 105 Q N 2.991 122.854 119.800 0.106 0.000 3.026 105 Q HA 0.239 4.579 4.340 -0.000 0.000 0.258 105 Q C -0.101 176.032 176.000 0.223 0.000 1.388 105 Q CA 0.404 56.345 55.803 0.230 0.000 1.000 105 Q CB -0.473 28.372 28.738 0.179 0.000 1.634 105 Q HN 0.507 nan 8.270 nan 0.000 0.571 106 I N 0.367 121.094 120.570 0.261 0.000 2.498 106 I HA 0.576 4.746 4.170 -0.000 0.000 0.290 106 I C -0.300 175.966 176.117 0.248 0.000 1.032 106 I CA -1.053 60.351 61.300 0.173 0.000 1.073 106 I CB 2.009 40.066 38.000 0.096 0.000 1.251 106 I HN 0.166 nan 8.210 nan 0.000 0.426 107 A N 5.788 128.697 122.820 0.148 0.000 2.337 107 A HA 0.819 5.139 4.320 -0.000 0.000 0.331 107 A C -0.643 176.937 177.584 -0.006 0.000 1.137 107 A CA -0.560 51.548 52.037 0.119 0.000 0.807 107 A CB 1.488 20.491 19.000 0.005 0.000 1.250 107 A HN 0.438 nan 8.150 nan 0.000 0.468 108 V N 1.850 121.722 119.914 -0.070 0.000 2.439 108 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 108 V C -0.265 175.665 176.094 -0.274 0.000 1.039 108 V CA -0.365 61.845 62.300 -0.150 0.000 0.913 108 V CB 1.196 32.954 31.823 -0.110 0.000 0.983 108 V HN 0.592 nan 8.190 nan 0.000 0.460 109 V N 3.975 123.629 119.914 -0.434 0.000 2.448 109 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 109 V C 0.169 176.064 176.094 -0.330 0.000 1.025 109 V CA -0.279 61.717 62.300 -0.506 0.000 0.859 109 V CB 2.033 33.343 31.823 -0.854 0.000 0.988 109 V HN 0.948 nan 8.190 nan 0.000 0.431 110 T N 2.107 116.532 114.554 -0.215 0.000 2.912 110 T HA 0.315 4.665 4.350 -0.000 0.000 0.288 110 T C 1.084 175.454 174.700 -0.550 0.000 1.030 110 T CA -0.110 61.857 62.100 -0.222 0.000 1.020 110 T CB 1.276 69.991 68.868 -0.255 0.000 1.056 110 T HN 1.012 nan 8.240 nan 0.000 0.480 111 H N 1.099 119.592 119.070 -0.962 0.000 2.460 111 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 111 H C 1.371 176.132 175.328 -0.945 0.000 1.103 111 H CA 2.067 57.030 56.048 -1.809 0.000 1.292 111 H CB -0.102 28.822 29.762 -1.397 0.000 1.376 111 H HN 0.549 nan 8.280 nan 0.000 0.531 112 D N -0.164 119.624 120.400 -1.020 0.000 2.336 112 D HA 0.055 4.695 4.640 -0.000 0.000 0.229 112 D C 1.593 177.683 176.300 -0.352 0.000 1.061 112 D CA 0.553 54.191 54.000 -0.603 0.000 0.875 112 D CB -0.586 39.876 40.800 -0.563 0.000 0.904 112 D HN 0.718 nan 8.370 nan 0.000 0.525 113 G N -0.299 108.311 108.800 -0.316 0.000 2.143 113 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.249 113 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.249 113 G C 0.229 175.013 174.900 -0.194 0.000 0.981 113 G CA 0.297 45.303 45.100 -0.157 0.000 0.665 113 G HN 0.581 nan 8.290 nan 0.000 0.528 114 S N -0.665 114.877 115.700 -0.263 0.000 2.565 114 S HA 0.632 5.102 4.470 -0.000 0.000 0.274 114 S C 0.353 174.726 174.600 -0.378 0.000 1.309 114 S CA 0.020 58.044 58.200 -0.294 0.000 1.043 114 S CB 1.240 64.279 63.200 -0.267 0.000 0.939 114 S HN 0.938 nan 8.310 nan 0.000 0.504 115 V N 6.333 125.897 119.914 -0.584 0.000 2.540 115 V HA 0.526 4.646 4.120 -0.000 0.000 0.302 115 V C -0.172 175.474 176.094 -0.746 0.000 1.035 115 V CA -0.784 61.053 62.300 -0.772 0.000 0.873 115 V CB 1.461 32.513 31.823 -1.285 0.000 0.992 115 V HN 0.963 nan 8.190 nan 0.000 0.428 116 M N 4.037 123.369 119.600 -0.446 0.000 2.253 116 M HA 0.779 5.259 4.480 -0.000 0.000 0.314 116 M C -1.843 174.425 176.300 -0.053 0.000 1.019 116 M CA -0.304 54.847 55.300 -0.249 0.000 0.932 116 M CB 2.209 34.714 32.600 -0.158 0.000 1.606 116 M HN 0.514 nan 8.290 nan 0.000 0.430 117 F N 5.491 125.354 119.950 -0.146 0.000 2.536 117 F HA 0.669 5.196 4.527 -0.000 0.000 0.322 117 F C -1.687 174.112 175.800 -0.002 0.000 1.144 117 F CA -1.410 56.580 58.000 -0.017 0.000 0.924 117 F CB 1.468 40.568 39.000 0.166 0.000 1.181 117 F HN 0.673 nan 8.300 nan 0.000 0.438 118 I N 8.288 128.606 120.570 -0.421 0.000 2.862 118 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 118 I C -2.462 173.340 176.117 -0.525 0.000 1.339 118 I CA -1.595 59.464 61.300 -0.402 0.000 1.002 118 I CB 0.843 38.709 38.000 -0.223 0.000 1.618 118 I HN 0.303 nan 8.210 nan 0.000 0.593 119 P HA 0.185 nan 4.420 nan 0.000 0.271 119 P C -0.173 176.974 177.300 -0.254 0.000 1.216 119 P CA -0.051 62.751 63.100 -0.496 0.000 0.771 119 P CB 1.398 32.803 31.700 -0.492 0.000 0.864 120 A N 4.071 126.760 122.820 -0.219 0.000 2.366 120 A HA 0.377 4.697 4.320 -0.000 0.000 0.272 120 A C 0.086 177.588 177.584 -0.136 0.000 1.135 120 A CA -0.108 51.880 52.037 -0.083 0.000 0.804 120 A CB 0.089 19.044 19.000 -0.075 0.000 1.064 120 A HN 0.601 nan 8.150 nan 0.000 0.499 121 Q N 0.362 119.999 119.800 -0.271 0.000 2.421 121 Q HA 0.511 4.851 4.340 -0.000 0.000 0.280 121 Q C -0.710 175.037 176.000 -0.421 0.000 1.085 121 Q CA -0.741 54.855 55.803 -0.345 0.000 0.807 121 Q CB 2.786 31.308 28.738 -0.360 0.000 1.405 121 Q HN 0.767 nan 8.270 nan 0.000 0.419 122 R N 1.884 122.262 120.500 -0.204 0.000 2.387 122 R HA 0.586 4.926 4.340 -0.000 0.000 0.314 122 R C -1.823 174.476 176.300 -0.002 0.000 0.958 122 R CA -0.645 55.391 56.100 -0.107 0.000 0.846 122 R CB 0.888 31.161 30.300 -0.045 0.000 1.147 122 R HN 0.562 nan 8.270 nan 0.000 0.447 123 L N 2.642 123.930 121.223 0.108 0.000 2.381 123 L HA 0.439 4.779 4.340 -0.000 0.000 0.274 123 L C -1.208 175.814 176.870 0.254 0.000 0.988 123 L CA -0.050 54.930 54.840 0.232 0.000 0.824 123 L CB 2.395 44.715 42.059 0.436 0.000 1.263 123 L HN 0.501 nan 8.230 nan 0.000 0.410 124 S N 5.097 120.910 115.700 0.188 0.000 2.480 124 S HA 0.771 5.241 4.470 -0.000 0.000 0.286 124 S C -0.764 173.968 174.600 0.220 0.000 1.180 124 S CA -0.328 57.957 58.200 0.140 0.000 1.075 124 S CB 0.479 63.712 63.200 0.056 0.000 0.996 124 S HN 0.511 nan 8.310 nan 0.000 0.487 125 F N -0.120 119.832 119.950 0.003 0.000 2.664 125 F HA 0.661 5.188 4.527 -0.000 0.000 0.317 125 F C -0.903 174.893 175.800 -0.008 0.000 1.108 125 F CA -1.654 56.339 58.000 -0.011 0.000 0.957 125 F CB 0.955 39.933 39.000 -0.037 0.000 1.365 125 F HN 0.270 nan 8.300 nan 0.000 0.475 126 M N 3.101 122.762 119.600 0.102 0.000 2.292 126 M HA 0.351 4.831 4.480 -0.000 0.000 0.342 126 M C -0.785 175.478 176.300 -0.062 0.000 1.538 126 M CA 0.070 55.372 55.300 0.003 0.000 1.163 126 M CB 0.237 32.885 32.600 0.080 0.000 1.823 126 M HN 0.713 nan 8.290 nan 0.000 0.462 127 c N 3.723 122.207 118.600 -0.194 0.000 2.871 127 c HA 0.343 4.913 4.570 -0.000 0.000 0.378 127 c C -1.254 172.780 174.090 -0.094 0.000 1.052 127 c CA -0.949 55.282 56.329 -0.164 0.000 1.250 127 c CB 1.565 43.827 42.510 -0.414 0.000 1.689 127 c HN 0.850 nan 8.230 nan 0.000 0.506 128 D N 6.465 126.845 120.400 -0.033 0.000 2.380 128 D HA 0.388 5.028 4.640 -0.000 0.000 0.230 128 D C -1.456 174.826 176.300 -0.031 0.000 1.154 128 D CA -1.625 52.358 54.000 -0.028 0.000 0.859 128 D CB 1.659 42.449 40.800 -0.017 0.000 1.045 128 D HN 0.558 nan 8.370 nan 0.000 0.495 129 P HA 0.062 nan 4.420 nan 0.000 0.257 129 P C 0.031 177.278 177.300 -0.089 0.000 1.325 129 P CA -0.230 62.840 63.100 -0.050 0.000 0.850 129 P CB -0.052 31.654 31.700 0.010 0.000 1.324 130 T N 0.951 115.466 114.554 -0.065 0.000 2.905 130 T HA 0.285 4.635 4.350 -0.000 0.000 0.299 130 T C 1.476 176.122 174.700 -0.089 0.000 1.024 130 T CA 1.759 63.824 62.100 -0.057 0.000 1.151 130 T CB -0.294 68.551 68.868 -0.039 0.000 0.987 130 T HN 0.403 nan 8.240 nan 0.000 0.535 131 G N 2.288 111.044 108.800 -0.074 0.000 2.175 131 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 131 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 131 G C 1.052 175.881 174.900 -0.118 0.000 0.982 131 G CA 0.193 45.242 45.100 -0.085 0.000 0.641 131 G HN 0.704 nan 8.290 nan 0.000 0.527 132 V N 1.637 121.470 119.914 -0.136 0.000 2.759 132 V HA 0.004 4.124 4.120 -0.000 0.000 0.256 132 V C 2.010 178.098 176.094 -0.009 0.000 1.080 132 V CA 2.687 64.901 62.300 -0.144 0.000 1.101 132 V CB -0.131 31.635 31.823 -0.096 0.000 0.698 132 V HN 0.643 nan 8.190 nan 0.000 0.477 133 D N -0.144 120.259 120.400 0.004 0.000 2.370 133 D HA 0.110 4.750 4.640 -0.000 0.000 0.230 133 D C 0.559 176.860 176.300 0.001 0.000 1.143 133 D CA 0.613 54.626 54.000 0.021 0.000 0.834 133 D CB -0.110 40.705 40.800 0.025 0.000 0.944 133 D HN 0.585 nan 8.370 nan 0.000 0.504 134 S N -1.633 114.058 115.700 -0.015 0.000 2.709 134 S HA 0.339 4.809 4.470 -0.000 0.000 0.302 134 S C 0.898 175.487 174.600 -0.018 0.000 1.127 134 S CA -0.802 57.387 58.200 -0.018 0.000 0.905 134 S CB 2.377 65.561 63.200 -0.027 0.000 1.151 134 S HN -0.110 nan 8.310 nan 0.000 0.510 135 E N 0.674 120.864 120.200 -0.016 0.000 2.058 135 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 135 E C 1.642 178.228 176.600 -0.023 0.000 0.997 135 E CA 1.364 57.756 56.400 -0.013 0.000 0.801 135 E CB -0.175 29.518 29.700 -0.011 0.000 0.746 135 E HN 0.694 nan 8.360 nan 0.000 0.450 136 E N 0.009 120.189 120.200 -0.032 0.000 2.153 136 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 136 E C 0.997 177.555 176.600 -0.070 0.000 0.988 136 E CA 0.679 57.053 56.400 -0.043 0.000 0.811 136 E CB 0.068 29.744 29.700 -0.041 0.000 0.746 136 E HN 0.277 nan 8.360 nan 0.000 0.466 137 G N 0.271 109.015 108.800 -0.095 0.000 2.725 137 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 137 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 137 G C -0.490 174.254 174.900 -0.261 0.000 1.357 137 G CA -0.346 44.647 45.100 -0.178 0.000 0.866 137 G HN 0.476 nan 8.290 nan 0.000 0.548 138 A N -0.956 121.562 122.820 -0.503 0.000 2.320 138 A HA 0.924 5.244 4.320 -0.000 0.000 0.334 138 A C 0.233 177.577 177.584 -0.399 0.000 1.147 138 A CA 0.580 52.319 52.037 -0.496 0.000 0.820 138 A CB 1.559 20.139 19.000 -0.701 0.000 1.218 138 A HN 1.611 nan 8.150 nan 0.000 0.482 139 T N 0.883 115.342 114.554 -0.158 0.000 2.792 139 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 139 T C -0.782 173.968 174.700 0.082 0.000 0.990 139 T CA -0.202 61.893 62.100 -0.009 0.000 0.960 139 T CB 0.604 69.470 68.868 -0.003 0.000 0.939 139 T HN 0.712 nan 8.240 nan 0.000 0.439 140 c N 2.349 121.075 118.600 0.209 0.000 2.802 140 c HA 0.990 5.560 4.570 -0.000 0.000 0.307 140 c C -0.110 174.120 174.090 0.233 0.000 1.222 140 c CA -0.663 55.820 56.329 0.256 0.000 1.580 140 c CB 1.301 44.026 42.510 0.360 0.000 2.119 140 c HN 1.078 nan 8.230 nan 0.000 0.479 141 A N 0.976 123.926 122.820 0.216 0.000 2.475 141 A HA 0.888 5.208 4.320 -0.000 0.000 0.301 141 A C -1.484 176.073 177.584 -0.044 0.000 1.059 141 A CA -0.478 51.591 52.037 0.054 0.000 0.710 141 A CB 1.628 20.646 19.000 0.030 0.000 1.288 141 A HN 1.347 nan 8.150 nan 0.000 0.408 142 V N 1.985 121.723 119.914 -0.293 0.000 2.733 142 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 142 V C -0.960 174.888 176.094 -0.411 0.000 1.084 142 V CA -0.725 61.300 62.300 -0.458 0.000 0.905 142 V CB 1.938 33.153 31.823 -1.014 0.000 1.010 142 V HN 0.910 nan 8.190 nan 0.000 0.424 143 K N 5.503 125.695 120.400 -0.347 0.000 2.172 143 K HA 0.563 4.883 4.320 -0.000 0.000 0.276 143 K C -1.455 174.743 176.600 -0.670 0.000 1.013 143 K CA -0.076 56.014 56.287 -0.327 0.000 0.913 143 K CB 1.339 33.754 32.500 -0.142 0.000 1.055 143 K HN 0.558 nan 8.250 nan 0.000 0.461 144 F N 0.480 120.186 119.950 -0.405 0.000 2.482 144 F HA 0.566 5.093 4.527 -0.000 0.000 0.331 144 F C 0.735 176.276 175.800 -0.433 0.000 1.115 144 F CA -0.373 57.403 58.000 -0.373 0.000 0.955 144 F CB 2.367 41.343 39.000 -0.041 0.000 1.136 144 F HN 0.617 nan 8.300 nan 0.000 0.452 145 G N 0.404 109.029 108.800 -0.292 0.000 2.608 145 G HA2 0.401 4.361 3.960 -0.000 0.000 0.291 145 G HA3 0.401 4.361 3.960 -0.000 0.000 0.291 145 G C -1.585 173.516 174.900 0.335 0.000 1.425 145 G CA -0.897 44.218 45.100 0.025 0.000 0.787 145 G HN 0.571 nan 8.290 nan 0.000 0.484 146 S N -0.506 115.421 115.700 0.379 0.000 2.562 146 S HA 0.104 4.574 4.470 -0.000 0.000 0.281 146 S C 0.966 175.882 174.600 0.526 0.000 1.333 146 S CA -0.207 58.250 58.200 0.428 0.000 1.052 146 S CB 0.290 63.739 63.200 0.414 0.000 0.884 146 S HN 0.565 nan 8.310 nan 0.000 0.506 147 W N 4.228 125.677 121.300 0.248 0.000 2.453 147 W HA 0.004 4.664 4.660 -0.000 0.000 0.289 147 W C 1.264 177.821 176.519 0.063 0.000 1.215 147 W CA 1.382 58.813 57.345 0.144 0.000 1.297 147 W CB 0.123 29.635 29.460 0.088 0.000 1.113 147 W HN 0.721 nan 8.180 nan 0.000 0.551 148 V N -3.289 116.721 119.914 0.160 0.000 3.432 148 V HA 0.287 4.407 4.120 -0.000 0.000 0.298 148 V C -0.923 175.065 176.094 -0.176 0.000 1.464 148 V CA -0.240 62.004 62.300 -0.094 0.000 1.046 148 V CB -0.881 30.842 31.823 -0.167 0.000 0.887 148 V HN -0.022 nan 8.190 nan 0.000 0.441 149 Y N 1.984 122.397 120.300 0.190 0.000 2.341 149 Y HA 0.721 5.271 4.550 -0.000 0.000 0.338 149 Y C 1.014 177.018 175.900 0.173 0.000 0.965 149 Y CA -0.291 57.914 58.100 0.176 0.000 1.108 149 Y CB 1.870 40.440 38.460 0.183 0.000 1.180 149 Y HN 0.268 nan 8.280 nan 0.000 0.458 150 S N 0.804 116.661 115.700 0.261 0.000 2.617 150 S HA 0.162 4.632 4.470 -0.000 0.000 0.255 150 S C 1.547 176.141 174.600 -0.010 0.000 1.318 150 S CA -0.128 58.047 58.200 -0.040 0.000 0.978 150 S CB 0.666 63.641 63.200 -0.374 0.000 0.961 150 S HN 0.963 nan 8.310 nan 0.000 0.582 151 G N -0.529 108.154 108.800 -0.194 0.000 2.559 151 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.216 151 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.216 151 G C 0.745 175.707 174.900 0.103 0.000 1.126 151 G CA 0.102 45.165 45.100 -0.060 0.000 0.778 151 G HN 0.600 nan 8.290 nan 0.000 0.543 152 F N 0.637 120.544 119.950 -0.073 0.000 2.407 152 F HA 0.182 4.709 4.527 -0.000 0.000 0.299 152 F C 2.295 178.096 175.800 0.002 0.000 1.097 152 F CA 0.509 58.492 58.000 -0.029 0.000 1.422 152 F CB 0.130 39.114 39.000 -0.028 0.000 1.067 152 F HN 0.250 nan 8.300 nan 0.000 0.539 153 E N -0.885 119.443 120.200 0.213 0.000 2.288 153 E HA 0.253 4.603 4.350 -0.000 0.000 0.200 153 E C 0.151 176.763 176.600 0.020 0.000 0.880 153 E CA 0.304 56.775 56.400 0.117 0.000 0.971 153 E CB 0.772 30.606 29.700 0.223 0.000 0.954 153 E HN 0.050 nan 8.360 nan 0.000 0.489 154 I N 2.034 122.650 120.570 0.075 0.000 2.382 154 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 154 I C -0.889 175.282 176.117 0.091 0.000 1.007 154 I CA -0.635 60.703 61.300 0.064 0.000 1.142 154 I CB 1.414 39.472 38.000 0.098 0.000 1.289 154 I HN -0.065 nan 8.210 nan 0.000 0.453 155 D N 7.915 128.361 120.400 0.077 0.000 2.517 155 D HA 0.131 4.771 4.640 -0.000 0.000 0.220 155 D C -0.185 176.162 176.300 0.078 0.000 1.158 155 D CA -0.098 53.947 54.000 0.075 0.000 0.992 155 D CB 0.429 41.269 40.800 0.066 0.000 1.058 155 D HN 0.349 nan 8.370 nan 0.000 0.516 156 L N 3.220 124.493 121.223 0.083 0.000 2.477 156 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 156 L C 0.375 177.284 176.870 0.065 0.000 1.157 156 L CA 0.443 55.334 54.840 0.084 0.000 0.889 156 L CB 0.259 42.376 42.059 0.097 0.000 1.158 156 L HN 0.211 nan 8.230 nan 0.000 0.473 157 K N 1.854 122.289 120.400 0.060 0.000 2.400 157 K HA 0.577 4.897 4.320 -0.000 0.000 0.246 157 K C -0.586 176.034 176.600 0.034 0.000 0.995 157 K CA -0.653 55.661 56.287 0.045 0.000 0.840 157 K CB 2.269 34.795 32.500 0.043 0.000 1.293 157 K HN 0.614 nan 8.250 nan 0.000 0.445 158 T N -2.646 111.924 114.554 0.027 0.000 2.924 158 T HA 0.311 4.661 4.350 -0.000 0.000 0.291 158 T C 0.035 174.742 174.700 0.013 0.000 1.045 158 T CA -0.776 61.334 62.100 0.017 0.000 1.015 158 T CB 1.435 70.318 68.868 0.025 0.000 1.103 158 T HN 0.354 nan 8.240 nan 0.000 0.496 159 D N 0.294 120.697 120.400 0.005 0.000 2.305 159 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 159 D C 0.626 176.930 176.300 0.007 0.000 0.974 159 D CA 0.996 54.998 54.000 0.004 0.000 0.871 159 D CB 0.692 41.490 40.800 -0.003 0.000 0.947 159 D HN 0.712 nan 8.370 nan 0.000 0.516 160 T N -0.261 114.299 114.554 0.010 0.000 2.886 160 T HA 0.135 4.485 4.350 -0.000 0.000 0.330 160 T C -1.108 173.604 174.700 0.019 0.000 1.488 160 T CA -0.676 61.431 62.100 0.012 0.000 1.054 160 T CB 1.686 70.560 68.868 0.010 0.000 1.348 160 T HN -0.148 nan 8.240 nan 0.000 0.489 161 D N 1.802 122.213 120.400 0.018 0.000 2.328 161 D HA 0.168 4.808 4.640 -0.000 0.000 0.221 161 D C 0.355 176.666 176.300 0.018 0.000 1.072 161 D CA 0.084 54.096 54.000 0.021 0.000 0.850 161 D CB 0.265 41.075 40.800 0.017 0.000 0.922 161 D HN 0.219 nan 8.370 nan 0.000 0.516 162 Q N 0.705 120.515 119.800 0.017 0.000 2.368 162 Q HA 0.329 4.669 4.340 -0.000 0.000 0.256 162 Q C -0.836 175.177 176.000 0.022 0.000 0.980 162 Q CA -0.700 55.112 55.803 0.014 0.000 0.887 162 Q CB 1.593 30.337 28.738 0.010 0.000 1.221 162 Q HN -0.014 nan 8.270 nan 0.000 0.458 163 V N 3.676 123.602 119.914 0.021 0.000 2.617 163 V HA -0.096 4.024 4.120 -0.000 0.000 0.304 163 V C 0.334 176.445 176.094 0.029 0.000 1.040 163 V CA 0.171 62.492 62.300 0.035 0.000 1.149 163 V CB 0.563 32.392 31.823 0.009 0.000 0.914 163 V HN 0.724 nan 8.190 nan 0.000 0.487 164 D N 4.690 125.116 120.400 0.043 0.000 2.363 164 D HA 0.103 4.743 4.640 -0.000 0.000 0.263 164 D C 0.565 176.891 176.300 0.042 0.000 1.258 164 D CA 0.321 54.344 54.000 0.038 0.000 0.907 164 D CB 0.603 41.428 40.800 0.042 0.000 1.107 164 D HN 0.472 nan 8.370 nan 0.000 0.495 165 L N 2.760 124.004 121.223 0.036 0.000 2.728 165 L HA 0.042 4.382 4.340 -0.000 0.000 0.238 165 L C 2.037 178.960 176.870 0.088 0.000 1.143 165 L CA -0.033 54.839 54.840 0.053 0.000 0.937 165 L CB 0.030 42.085 42.059 -0.008 0.000 1.225 165 L HN 0.350 nan 8.230 nan 0.000 0.507 166 S N -1.060 114.678 115.700 0.064 0.000 2.481 166 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 166 S C 1.388 176.031 174.600 0.072 0.000 0.996 166 S CA 0.719 58.957 58.200 0.062 0.000 0.942 166 S CB -0.196 63.032 63.200 0.046 0.000 0.768 166 S HN 0.415 nan 8.310 nan 0.000 0.520 167 S N -0.189 115.553 115.700 0.069 0.000 2.581 167 S HA 0.330 4.800 4.470 -0.000 0.000 0.245 167 S C -0.460 174.180 174.600 0.066 0.000 1.115 167 S CA -0.840 57.394 58.200 0.056 0.000 1.093 167 S CB -0.754 62.465 63.200 0.031 0.000 0.853 167 S HN 0.458 nan 8.310 nan 0.000 0.479 168 Y N 2.938 123.244 120.300 0.010 0.000 2.465 168 Y HA 0.306 4.856 4.550 -0.000 0.000 0.331 168 Y C 0.199 176.153 175.900 0.089 0.000 1.102 168 Y CA -1.312 56.811 58.100 0.038 0.000 1.358 168 Y CB 0.096 38.574 38.460 0.030 0.000 1.213 168 Y HN 0.463 nan 8.280 nan 0.000 0.525 169 Y N 6.321 126.254 120.300 -0.611 0.000 2.804 169 Y HA 0.105 4.655 4.550 -0.000 0.000 0.338 169 Y C 1.027 176.788 175.900 -0.232 0.000 1.252 169 Y CA -0.047 57.824 58.100 -0.382 0.000 1.576 169 Y CB 0.399 38.628 38.460 -0.385 0.000 1.223 169 Y HN 0.803 nan 8.280 nan 0.000 0.536 170 A N 3.603 126.177 122.820 -0.409 0.000 2.067 170 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 170 A C 1.864 179.157 177.584 -0.485 0.000 1.158 170 A CA 1.668 53.520 52.037 -0.308 0.000 0.661 170 A CB -0.286 18.616 19.000 -0.163 0.000 0.801 170 A HN 0.645 nan 8.150 nan 0.000 0.452 171 S N -0.382 114.662 115.700 -1.094 0.000 2.575 171 S HA 0.205 4.675 4.470 -0.000 0.000 0.237 171 S C 0.639 174.904 174.600 -0.558 0.000 0.975 171 S CA -0.021 57.721 58.200 -0.764 0.000 0.960 171 S CB -0.134 62.726 63.200 -0.567 0.000 0.822 171 S HN 0.513 nan 8.310 nan 0.000 0.472 172 S N 1.903 117.315 115.700 -0.480 0.000 2.558 172 S HA 0.033 4.503 4.470 -0.000 0.000 0.287 172 S C 1.454 176.043 174.600 -0.018 0.000 1.321 172 S CA -0.127 58.074 58.200 0.002 0.000 1.048 172 S CB 0.389 63.630 63.200 0.069 0.000 0.844 172 S HN 0.191 nan 8.310 nan 0.000 0.512 173 K N 2.347 122.712 120.400 -0.057 0.000 2.211 173 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 173 K C -0.248 176.093 176.600 -0.432 0.000 1.047 173 K CA 1.394 57.484 56.287 -0.328 0.000 0.935 173 K CB -0.298 31.856 32.500 -0.577 0.000 0.728 173 K HN 0.656 nan 8.250 nan 0.000 0.452 174 Y N 1.113 121.516 120.300 0.170 0.000 2.364 174 Y HA 0.194 4.744 4.550 -0.000 0.000 0.340 174 Y C 0.227 176.287 175.900 0.267 0.000 0.975 174 Y CA -1.544 56.696 58.100 0.234 0.000 1.089 174 Y CB 1.294 39.923 38.460 0.281 0.000 1.192 174 Y HN -0.004 nan 8.280 nan 0.000 0.454 175 E N 2.650 123.053 120.200 0.339 0.000 2.242 175 E HA 0.524 4.874 4.350 -0.000 0.000 0.275 175 E C -1.054 175.631 176.600 0.142 0.000 1.002 175 E CA -0.802 55.731 56.400 0.221 0.000 0.841 175 E CB 1.409 31.187 29.700 0.130 0.000 1.109 175 E HN 0.345 nan 8.360 nan 0.000 0.394 176 I N 3.914 124.446 120.570 -0.063 0.000 2.342 176 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 176 I C 0.973 177.065 176.117 -0.043 0.000 1.010 176 I CA -0.376 60.851 61.300 -0.121 0.000 1.308 176 I CB 0.857 38.605 38.000 -0.420 0.000 1.400 176 I HN 0.822 nan 8.210 nan 0.000 0.488 177 L N 4.298 125.529 121.223 0.012 0.000 2.202 177 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 177 L C 0.590 177.454 176.870 -0.010 0.000 1.083 177 L CA 0.627 55.470 54.840 0.004 0.000 0.790 177 L CB -0.028 42.038 42.059 0.012 0.000 0.942 177 L HN 0.816 nan 8.230 nan 0.000 0.452 178 S N -1.300 114.396 115.700 -0.008 0.000 2.558 178 S HA 0.731 5.201 4.470 -0.000 0.000 0.277 178 S C -1.069 173.520 174.600 -0.018 0.000 1.143 178 S CA -0.514 57.676 58.200 -0.017 0.000 0.865 178 S CB 2.094 65.290 63.200 -0.006 0.000 1.102 178 S HN 0.069 nan 8.310 nan 0.000 0.454 179 A N 1.851 124.652 122.820 -0.032 0.000 2.446 179 A HA 0.825 5.145 4.320 -0.000 0.000 0.282 179 A C -0.133 177.434 177.584 -0.028 0.000 1.102 179 A CA -0.390 51.625 52.037 -0.038 0.000 0.737 179 A CB 0.920 19.881 19.000 -0.065 0.000 1.212 179 A HN 1.621 nan 8.150 nan 0.000 0.434 180 T N 0.108 114.646 114.554 -0.026 0.000 2.885 180 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 180 T C -0.557 174.128 174.700 -0.024 0.000 1.019 180 T CA -0.698 61.393 62.100 -0.015 0.000 1.010 180 T CB 1.495 70.359 68.868 -0.006 0.000 1.022 180 T HN 0.765 nan 8.240 nan 0.000 0.466 181 Q N 1.017 120.818 119.800 0.002 0.000 2.454 181 Q HA 0.476 4.816 4.340 -0.000 0.000 0.255 181 Q C -1.311 174.709 176.000 0.032 0.000 1.034 181 Q CA -0.792 55.023 55.803 0.021 0.000 0.736 181 Q CB 0.976 29.770 28.738 0.092 0.000 1.210 181 Q HN 0.576 nan 8.270 nan 0.000 0.500 182 T N 2.538 117.105 114.554 0.021 0.000 2.758 182 T HA 0.312 4.662 4.350 -0.000 0.000 0.285 182 T C -0.300 174.419 174.700 0.031 0.000 0.981 182 T CA -0.610 61.504 62.100 0.023 0.000 0.965 182 T CB 1.172 70.048 68.868 0.014 0.000 0.927 182 T HN 0.476 nan 8.240 nan 0.000 0.448 183 R N 2.821 123.341 120.500 0.034 0.000 2.537 183 R HA 0.174 4.514 4.340 -0.000 0.000 0.280 183 R C -0.423 175.893 176.300 0.026 0.000 1.058 183 R CA 0.136 56.258 56.100 0.035 0.000 1.057 183 R CB 0.386 30.706 30.300 0.034 0.000 0.973 183 R HN 0.630 nan 8.270 nan 0.000 0.438 184 Q N 2.972 122.788 119.800 0.026 0.000 2.285 184 Q HA 0.322 4.662 4.340 -0.000 0.000 0.269 184 Q C -1.359 174.640 176.000 -0.002 0.000 1.030 184 Q CA -0.905 54.907 55.803 0.015 0.000 0.788 184 Q CB 2.862 31.614 28.738 0.022 0.000 1.266 184 Q HN 0.334 nan 8.270 nan 0.000 0.438 185 V N 2.319 122.215 119.914 -0.031 0.000 2.427 185 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 185 V C -0.351 175.648 176.094 -0.158 0.000 1.034 185 V CA -0.514 61.725 62.300 -0.102 0.000 0.893 185 V CB 1.568 33.330 31.823 -0.102 0.000 0.982 185 V HN 0.724 nan 8.190 nan 0.000 0.452 186 Q N 1.845 121.483 119.800 -0.270 0.000 2.394 186 Q HA 0.574 4.914 4.340 -0.000 0.000 0.273 186 Q C -1.603 174.036 176.000 -0.601 0.000 1.089 186 Q CA -0.736 54.856 55.803 -0.351 0.000 0.812 186 Q CB 2.429 30.971 28.738 -0.327 0.000 1.353 186 Q HN 0.885 nan 8.270 nan 0.000 0.438 187 H N 0.687 119.545 119.070 -0.353 0.000 2.538 187 H HA 0.436 4.992 4.556 -0.000 0.000 0.353 187 H C -1.407 173.682 175.328 -0.399 0.000 1.109 187 H CA -0.388 55.485 56.048 -0.292 0.000 1.192 187 H CB 1.056 30.736 29.762 -0.137 0.000 1.555 187 H HN 0.447 nan 8.280 nan 0.000 0.518 188 Y N 0.020 120.431 120.300 0.184 0.000 2.457 188 Y HA 0.192 4.742 4.550 0.000 0.000 0.333 188 Y C 1.507 177.451 175.900 0.073 0.000 1.119 188 Y CA -0.804 57.345 58.100 0.082 0.000 1.143 188 Y CB 1.727 40.191 38.460 0.008 0.000 1.230 188 Y HN 0.642 nan 8.280 nan 0.000 0.469 189 S N 0.178 116.000 115.700 0.204 0.000 2.399 189 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 189 S C 1.927 176.584 174.600 0.095 0.000 1.022 189 S CA 1.624 59.891 58.200 0.112 0.000 0.983 189 S CB -0.515 62.732 63.200 0.078 0.000 0.803 189 S HN 0.933 nan 8.310 nan 0.000 0.480 190 C N -0.133 119.231 119.300 0.106 0.000 2.435 190 C HA 0.224 4.684 4.460 -0.000 0.000 0.279 190 C C 1.104 176.148 174.990 0.091 0.000 1.321 190 C CA -1.323 57.739 59.018 0.073 0.000 1.752 190 C CB -1.632 26.132 27.740 0.040 0.000 1.959 190 C HN 0.476 nan 8.230 nan 0.000 0.500 191 C N 0.731 120.114 119.300 0.139 0.000 2.609 191 C HA 0.518 4.978 4.460 -0.000 0.000 0.313 191 C C -1.337 173.730 174.990 0.129 0.000 1.175 191 C CA -0.552 58.557 59.018 0.152 0.000 1.434 191 C CB 1.478 29.363 27.740 0.241 0.000 2.005 191 C HN 0.275 nan 8.230 nan 0.000 0.471 192 P HA -0.006 nan 4.420 nan 0.000 0.222 192 P C -0.045 177.182 177.300 -0.121 0.000 1.153 192 P CA 1.054 64.183 63.100 0.047 0.000 0.798 192 P CB 0.197 31.977 31.700 0.133 0.000 0.796 193 E N 1.584 121.577 120.200 -0.347 0.000 2.383 193 E HA 0.170 4.520 4.350 -0.000 0.000 0.264 193 E C -2.108 174.085 176.600 -0.678 0.000 1.050 193 E CA -1.982 53.833 56.400 -0.975 0.000 0.896 193 E CB -0.728 28.378 29.700 -0.990 0.000 0.982 193 E HN 0.268 nan 8.360 nan 0.000 0.424 194 P HA 0.101 nan 4.420 nan 0.000 0.277 194 P C -1.209 175.629 177.300 -0.769 0.000 1.240 194 P CA -0.245 62.415 63.100 -0.733 0.000 0.798 194 P CB 0.427 31.831 31.700 -0.494 0.000 0.979 195 Y N 1.401 121.506 120.300 -0.326 0.000 2.332 195 Y HA 0.321 4.871 4.550 -0.000 0.000 0.326 195 Y C 0.385 176.240 175.900 -0.076 0.000 0.978 195 Y CA -0.792 57.239 58.100 -0.116 0.000 1.205 195 Y CB 1.214 39.682 38.460 0.014 0.000 1.131 195 Y HN 0.109 nan 8.280 nan 0.000 0.462 196 I N 3.719 124.356 120.570 0.111 0.000 2.385 196 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 196 I C -0.356 175.850 176.117 0.149 0.000 0.988 196 I CA -0.792 60.559 61.300 0.084 0.000 1.265 196 I CB 1.211 39.245 38.000 0.058 0.000 1.388 196 I HN 0.650 nan 8.210 nan 0.000 0.480 197 D N 4.082 124.544 120.400 0.104 0.000 2.552 197 D HA 0.576 5.216 4.640 -0.000 0.000 0.239 197 D C -1.180 175.151 176.300 0.050 0.000 1.139 197 D CA -0.658 53.380 54.000 0.063 0.000 0.914 197 D CB 2.103 42.932 40.800 0.048 0.000 1.461 197 D HN 0.133 nan 8.370 nan 0.000 0.462 198 V N 1.366 121.315 119.914 0.058 0.000 2.357 198 V HA 0.382 4.502 4.120 -0.000 0.000 0.284 198 V C -0.471 175.670 176.094 0.078 0.000 1.018 198 V CA -0.858 61.495 62.300 0.090 0.000 0.841 198 V CB 0.907 32.819 31.823 0.149 0.000 0.991 198 V HN 0.594 nan 8.190 nan 0.000 0.437 199 N N 4.117 122.834 118.700 0.030 0.000 2.408 199 N HA 0.310 5.050 4.740 -0.000 0.000 0.257 199 N C -0.816 174.668 175.510 -0.044 0.000 1.064 199 N CA -0.331 52.711 53.050 -0.013 0.000 0.952 199 N CB 1.150 39.632 38.487 -0.009 0.000 1.093 199 N HN 0.585 nan 8.380 nan 0.000 0.490 200 L N 5.251 126.407 121.223 -0.113 0.000 2.255 200 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 200 L C -1.263 175.511 176.870 -0.161 0.000 1.046 200 L CA -0.431 54.283 54.840 -0.211 0.000 0.816 200 L CB 0.836 42.629 42.059 -0.444 0.000 1.197 200 L HN 0.248 nan 8.230 nan 0.000 0.427 201 V N 6.177 126.036 119.914 -0.091 0.000 2.407 201 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 201 V C -0.525 175.569 176.094 0.000 0.000 1.018 201 V CA -0.608 61.677 62.300 -0.025 0.000 0.842 201 V CB 1.835 33.655 31.823 -0.005 0.000 0.996 201 V HN 0.504 nan 8.190 nan 0.000 0.426 202 V N 4.996 124.948 119.914 0.064 0.000 2.444 202 V HA 0.462 4.582 4.120 -0.000 0.000 0.294 202 V C -0.062 176.171 176.094 0.231 0.000 1.022 202 V CA -1.027 61.339 62.300 0.110 0.000 0.850 202 V CB 1.741 33.612 31.823 0.079 0.000 0.992 202 V HN 0.759 nan 8.190 nan 0.000 0.426 203 K N 5.108 125.600 120.400 0.153 0.000 2.211 203 K HA 0.719 5.039 4.320 -0.000 0.000 0.275 203 K C -0.952 175.767 176.600 0.198 0.000 1.024 203 K CA -0.235 56.122 56.287 0.116 0.000 0.887 203 K CB 1.224 33.741 32.500 0.029 0.000 1.084 203 K HN 0.682 nan 8.250 nan 0.000 0.463 204 F N 0.394 120.333 119.950 -0.018 0.000 2.668 204 F HA 0.608 5.135 4.527 -0.000 0.000 0.309 204 F C -1.081 174.743 175.800 0.040 0.000 1.117 204 F CA -1.316 56.685 58.000 0.001 0.000 0.951 204 F CB 1.291 40.285 39.000 -0.011 0.000 1.323 204 F HN 0.447 nan 8.300 nan 0.000 0.451 205 R N 0.493 121.101 120.500 0.181 0.000 2.799 205 R HA 0.510 4.850 4.340 -0.000 0.000 0.270 205 R C -1.568 174.934 176.300 0.338 0.000 1.010 205 R CA -1.018 55.162 56.100 0.134 0.000 0.916 205 R CB 1.790 32.112 30.300 0.036 0.000 1.228 205 R HN 0.781 nan 8.270 nan 0.000 0.469 206 E N 1.738 122.106 120.200 0.281 0.000 2.415 206 E HA -0.023 4.326 4.350 -0.000 0.000 0.263 206 E C -0.381 176.263 176.600 0.074 0.000 0.995 206 E CA 0.046 56.541 56.400 0.159 0.000 0.915 206 E CB 0.771 30.519 29.700 0.080 0.000 0.951 206 E HN 0.251 nan 8.360 nan 0.000 0.449 207 R N 3.206 123.717 120.500 0.019 0.000 2.522 207 R HA 0.015 4.354 4.340 -0.000 0.000 0.284 207 R C -0.062 176.236 176.300 -0.003 0.000 1.032 207 R CA 0.509 56.617 56.100 0.014 0.000 1.049 207 R CB 0.417 30.709 30.300 -0.014 0.000 0.956 207 R HN 0.461 nan 8.270 nan 0.000 0.422 208 R N 0.000 120.503 120.500 0.005 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 208 R CB 0.000 30.304 30.300 0.006 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535